Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5680. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran sition Structures\BN711FROZENMETHOD_DERI.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq rb3lyp/6-31g(d) scrf=check guess=tcheck g eom=connectivity ---------------------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- frozen coordinate method optimisation ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9772 -1.20637 -0.25667 H -0.82316 -1.27878 -1.31735 H -1.30069 -2.12582 0.19914 C -1.41241 0. 0.27758 H -1.80409 0.00002 1.27961 C -0.97723 1.20635 -0.25671 H -0.82315 1.27872 -1.31738 H -1.30071 2.1258 0.1991 C 0.97721 1.20637 0.2567 H 0.82309 1.27876 1.31737 H 1.3007 2.12581 -0.1991 C 1.41241 0.00002 -0.27757 H 1.80415 0.00004 -1.27958 C 0.97721 -1.20637 0.25667 H 0.82315 -1.27879 1.31735 H 1.30073 -2.1258 -0.19914 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,14) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0759 estimate D2E/DX2 ! ! R6 R(4,6) 1.3893 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,9) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0742 estimate D2E/DX2 ! ! R11 R(9,11) 1.076 estimate D2E/DX2 ! ! R12 R(9,12) 1.3893 estimate D2E/DX2 ! ! R13 R(12,13) 1.0759 estimate D2E/DX2 ! ! R14 R(12,14) 1.3893 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8145 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8901 estimate D2E/DX2 ! ! A3 A(2,1,14) 96.439 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.0066 estimate D2E/DX2 ! ! A5 A(3,1,14) 100.5545 estimate D2E/DX2 ! ! A6 A(4,1,14) 101.8462 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1783 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.5295 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1774 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.8906 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.0064 estimate D2E/DX2 ! ! A12 A(4,6,9) 101.8446 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8167 estimate D2E/DX2 ! ! A14 A(7,6,9) 96.4383 estimate D2E/DX2 ! ! A15 A(8,6,9) 100.5524 estimate D2E/DX2 ! ! A16 A(6,9,10) 96.4365 estimate D2E/DX2 ! ! A17 A(6,9,11) 100.5537 estimate D2E/DX2 ! ! A18 A(6,9,12) 101.8449 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8161 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.8915 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.0061 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1772 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.53 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1785 estimate D2E/DX2 ! ! A25 A(1,14,12) 101.8467 estimate D2E/DX2 ! ! A26 A(1,14,15) 96.4378 estimate D2E/DX2 ! ! A27 A(1,14,16) 100.5556 estimate D2E/DX2 ! ! A28 A(12,14,15) 118.8906 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.006 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8143 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 164.4889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -35.8196 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 18.0531 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.7445 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -91.2338 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 68.4576 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 66.4167 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -172.2206 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -56.4762 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -177.8387 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -56.4759 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 59.2685 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -54.9458 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 66.417 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -177.8386 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 35.8169 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -177.7419 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -68.4587 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -164.4915 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -18.0503 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 91.2329 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -66.4133 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 177.8412 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 54.9496 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 172.2244 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 56.4789 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -66.4127 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 56.4781 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -59.2674 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 177.841 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 91.236 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -68.4572 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -164.49 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 35.8168 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -18.0489 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -177.7421 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 68.4561 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -35.8203 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 177.7444 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -91.2368 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 164.4868 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 18.0515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 -0.977197 -1.206374 -0.256672 2 1 0 -0.823158 -1.278779 -1.317353 3 1 0 -1.300691 -2.125815 0.199135 4 6 0 -1.412405 0.000001 0.277577 5 1 0 -1.804090 0.000023 1.279605 6 6 0 -0.977227 1.206354 -0.256708 7 1 0 -0.823145 1.278721 -1.317380 8 1 0 -1.300708 2.125802 0.199095 9 6 0 0.977208 1.206370 0.256702 10 1 0 0.823091 1.278758 1.317370 11 1 0 1.300698 2.125813 -0.199099 12 6 0 1.412411 0.000016 -0.277566 13 1 0 1.804145 0.000044 -1.279575 14 6 0 0.977207 -1.206365 0.256668 15 1 0 0.823148 -1.278787 1.317345 16 1 0 1.300731 -2.125796 -0.199141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389305 2.127508 2.130194 0.000000 5 H 2.121154 3.056428 2.437214 1.075861 0.000000 6 C 2.412728 2.706398 3.378723 1.389290 2.121130 7 H 2.706387 2.557500 3.757490 2.127496 3.056412 8 H 3.378725 3.757505 4.251617 2.130180 2.437177 9 C 3.147155 3.448903 4.036780 2.676941 3.199566 10 H 3.448844 4.024040 4.165575 2.777378 2.922100 11 H 4.036780 4.165634 5.000216 3.479544 4.042927 12 C 2.676946 2.777453 3.479558 2.878849 3.573606 13 H 3.199631 2.922249 4.043002 3.573642 4.423659 14 C 2.020696 2.392509 2.457136 2.676939 3.199591 15 H 2.392491 3.106760 2.545298 2.777429 2.922184 16 H 2.457153 2.545337 2.631733 3.479566 4.042983 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801474 0.000000 9 C 2.020744 2.392538 2.457148 0.000000 10 H 2.392511 3.106767 2.545299 1.074248 0.000000 11 H 2.457166 2.545354 2.631705 1.076000 1.801469 12 C 2.676949 2.777411 3.479538 1.389293 2.127510 13 H 3.199605 2.922173 4.042947 2.121130 3.056419 14 C 3.147154 3.448847 4.036774 2.412735 2.706414 15 H 3.448901 4.024041 4.165630 2.706419 2.557545 16 H 4.036785 4.165578 5.000216 3.378726 3.757517 11 12 13 14 15 11 H 0.000000 12 C 2.130176 0.000000 13 H 2.437167 1.075861 0.000000 14 C 3.378725 1.389303 2.121153 0.000000 15 H 3.757520 2.127512 3.056429 1.074251 0.000000 16 H 4.251609 2.130188 2.437203 1.076003 1.801455 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 0.977198 1.206373 -0.256672 2 1 0 0.823159 1.278778 -1.317353 3 1 0 1.300692 2.125814 0.199135 4 6 0 1.412405 -0.000002 0.277577 5 1 0 1.804090 -0.000024 1.279605 6 6 0 0.977226 -1.206355 -0.256708 7 1 0 0.823144 -1.278722 -1.317380 8 1 0 1.300707 -2.125803 0.199095 9 6 0 -0.977209 -1.206369 0.256702 10 1 0 -0.823092 -1.278758 1.317370 11 1 0 -1.300699 -2.125812 -0.199099 12 6 0 -1.412411 -0.000015 -0.277566 13 1 0 -1.804145 -0.000043 -1.279575 14 6 0 -0.977206 1.206366 0.256668 15 1 0 -0.823147 1.278787 1.317345 16 1 0 -1.300730 2.125797 -0.199141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895569 4.0335155 2.4711699 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7451884157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996978 -0.000001 -0.077687 -0.000003 Ang= -8.91 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.554473487 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36275 -0.35919 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25141 -0.19864 Alpha virt. eigenvalues -- 0.00318 0.05032 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50416 0.50724 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67286 0.73327 0.75330 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85334 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96015 0.97166 0.99104 1.07675 1.17189 Alpha virt. eigenvalues -- 1.18947 1.22737 1.23553 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54310 1.56237 1.56299 1.73324 Alpha virt. eigenvalues -- 1.74424 1.74791 1.79717 1.81751 1.90168 Alpha virt. eigenvalues -- 1.99366 2.02579 2.04819 2.07405 2.08752 Alpha virt. eigenvalues -- 2.10229 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30170 2.30981 2.33064 2.50907 2.54260 Alpha virt. eigenvalues -- 2.60279 2.60511 2.77883 2.81344 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17395 4.27043 4.28231 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088269 0.377029 0.362200 0.566689 -0.054916 -0.046247 2 H 0.377029 0.571780 -0.042453 -0.033445 0.005998 -0.009260 3 H 0.362200 -0.042453 0.574624 -0.028260 -0.007563 0.005822 4 C 0.566689 -0.033445 -0.028260 4.786232 0.379939 0.566713 5 H -0.054916 0.005998 -0.007563 0.379939 0.617858 -0.054917 6 C -0.046247 -0.009260 0.005822 0.566713 -0.054917 5.088269 7 H -0.009260 0.005311 -0.000096 -0.033446 0.005998 0.377030 8 H 0.005822 -0.000096 -0.000231 -0.028261 -0.007564 0.362200 9 C -0.023381 -0.000202 0.000595 -0.038312 -0.001118 0.137289 10 H -0.000202 0.000080 -0.000044 -0.006974 0.001549 -0.020607 11 H 0.000595 -0.000044 -0.000002 0.001938 -0.000045 -0.008698 12 C -0.038312 -0.006973 0.001938 -0.052458 -0.000375 -0.038311 13 H -0.001118 0.001549 -0.000045 -0.000375 0.000027 -0.001118 14 C 0.137321 -0.020608 -0.008702 -0.038313 -0.001118 -0.023381 15 H -0.020609 0.002257 -0.002028 -0.006974 0.001549 -0.000202 16 H -0.008701 -0.002028 -0.000770 0.001938 -0.000045 0.000595 7 8 9 10 11 12 1 C -0.009260 0.005822 -0.023381 -0.000202 0.000595 -0.038312 2 H 0.005311 -0.000096 -0.000202 0.000080 -0.000044 -0.006973 3 H -0.000096 -0.000231 0.000595 -0.000044 -0.000002 0.001938 4 C -0.033446 -0.028261 -0.038312 -0.006974 0.001938 -0.052458 5 H 0.005998 -0.007564 -0.001118 0.001549 -0.000045 -0.000375 6 C 0.377030 0.362200 0.137289 -0.020607 -0.008698 -0.038311 7 H 0.571776 -0.042452 -0.020605 0.002257 -0.002028 -0.006973 8 H -0.042452 0.574623 -0.008700 -0.002028 -0.000771 0.001938 9 C -0.020605 -0.008700 5.088270 0.377031 0.362199 0.566713 10 H 0.002257 -0.002028 0.377031 0.571778 -0.042453 -0.033445 11 H -0.002028 -0.000771 0.362199 -0.042453 0.574623 -0.028261 12 C -0.006973 0.001938 0.566713 -0.033445 -0.028261 4.786228 13 H 0.001549 -0.000045 -0.054916 0.005998 -0.007564 0.379939 14 C -0.000202 0.000595 -0.046247 -0.009260 0.005822 0.566690 15 H 0.000080 -0.000044 -0.009260 0.005311 -0.000096 -0.033445 16 H -0.000044 -0.000002 0.005822 -0.000096 -0.000231 -0.028261 13 14 15 16 1 C -0.001118 0.137321 -0.020609 -0.008701 2 H 0.001549 -0.020608 0.002257 -0.002028 3 H -0.000045 -0.008702 -0.002028 -0.000770 4 C -0.000375 -0.038313 -0.006974 0.001938 5 H 0.000027 -0.001118 0.001549 -0.000045 6 C -0.001118 -0.023381 -0.000202 0.000595 7 H 0.001549 -0.000202 0.000080 -0.000044 8 H -0.000045 0.000595 -0.000044 -0.000002 9 C -0.054916 -0.046247 -0.009260 0.005822 10 H 0.005998 -0.009260 0.005311 -0.000096 11 H -0.007564 0.005822 -0.000096 -0.000231 12 C 0.379939 0.566690 -0.033445 -0.028261 13 H 0.617858 -0.054916 0.005998 -0.007563 14 C -0.054916 5.088269 0.377030 0.362199 15 H 0.005998 0.377030 0.571781 -0.042453 16 H -0.007563 0.362199 -0.042453 0.574626 Mulliken charges: 1 1 C -0.335178 2 H 0.151106 3 H 0.145016 4 C -0.036631 5 H 0.114742 6 C -0.335177 7 H 0.151106 8 H 0.145017 9 C -0.335177 10 H 0.151106 11 H 0.145016 12 C -0.036632 13 H 0.114743 14 C -0.335179 15 H 0.151106 16 H 0.145015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039056 4 C 0.078111 6 C -0.039054 9 C -0.039055 12 C 0.078112 14 C -0.039058 Electronic spatial extent (au): = 567.6674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -35.4616 ZZ= -36.1370 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2689 YY= 2.4722 ZZ= 1.7968 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7582 YYYY= -312.5157 ZZZZ= -90.7454 XXXY= -0.0002 XXXZ= 10.3597 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5125 ZZZY= 0.0000 XXYY= -110.9571 XXZZ= -72.9767 YYZZ= -69.1476 XXYZ= 0.0000 YYXZ= 3.5261 ZZXY= 0.0000 N-N= 2.317451884157D+02 E-N=-1.005885089123D+03 KE= 2.325119567208D+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 0.005849486 -0.002106372 0.004194464 2 1 0.000707799 -0.001026559 -0.009236254 3 1 -0.003752358 -0.008004916 0.002746647 4 6 -0.009040103 -0.000002000 -0.004129148 5 1 -0.002578147 -0.000001046 0.009829564 6 6 0.005841457 0.002107124 0.004197926 7 1 0.000709186 0.001028507 -0.009238869 8 1 -0.003752554 0.008005315 0.002743840 9 6 -0.005842112 0.002104636 -0.004196009 10 1 -0.000707908 0.001027153 0.009237139 11 1 0.003752503 0.008006953 -0.002745206 12 6 0.009040323 0.000001509 0.004129845 13 1 0.002577623 -0.000001103 -0.009829573 14 6 -0.005849393 -0.002108630 -0.004194140 15 1 -0.000707473 -0.001026136 0.009236116 16 1 0.003751669 -0.008004433 -0.002746343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829573 RMS 0.005242605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012592485 RMS 0.004208908 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978387 -1.206422 -0.256990 2 1 0 -0.824395 -1.278801 -1.317680 3 1 0 -1.302149 -2.125815 0.198723 4 6 0 -1.413032 0.000041 0.277476 5 1 0 -1.804669 0.000124 1.279522 6 6 0 -0.977341 1.206306 -0.256633 7 1 0 -0.823312 1.278699 -1.317311 8 1 0 -1.300510 2.125801 0.199294 9 6 0 0.977322 1.206322 0.256627 10 1 0 0.823258 1.278736 1.317301 11 1 0 1.300500 2.125812 -0.199298 12 6 0 1.413038 0.000056 -0.277465 13 1 0 1.804724 0.000145 -1.279492 14 6 0 0.978397 -1.206413 0.256986 15 1 0 0.824385 -1.278809 1.317672 16 1 0 1.302189 -2.125796 -0.198729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801433 0.000000 4 C 1.389289 2.127546 2.130203 0.000000 5 H 2.121171 3.056476 2.437268 1.075861 0.000000 6 C 2.412728 2.706468 3.378739 1.389306 2.121113 7 H 2.706318 2.557500 3.757441 2.127459 3.056364 8 H 3.378709 3.757554 4.251617 2.130171 2.437124 9 C 3.148005 3.449704 4.037633 2.677562 3.200110 10 H 3.449686 4.024783 4.166479 2.778001 2.922718 11 H 4.037381 4.166215 5.000854 3.479867 4.043209 12 C 2.678604 2.779141 3.481139 2.880039 3.574611 13 H 3.201097 2.923941 4.044440 3.574647 4.424509 14 C 2.023159 2.394759 2.459591 2.678597 3.201057 15 H 2.394741 3.108626 2.547865 2.779118 2.923876 16 H 2.459608 2.547904 2.634492 3.481147 4.044420 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801497 0.000000 9 C 2.020927 2.392657 2.457082 0.000000 10 H 2.392629 3.106828 2.545163 1.074248 0.000000 11 H 2.457100 2.545218 2.631375 1.076000 1.801492 12 C 2.677570 2.778033 3.479861 1.389309 2.127473 13 H 3.200149 2.922791 4.043230 2.121113 3.056372 14 C 3.148004 3.449689 4.037375 2.412735 2.706345 15 H 3.449703 4.024784 4.166212 2.706488 2.557545 16 H 4.037637 4.166482 5.000855 3.378742 3.757468 11 12 13 14 15 11 H 0.000000 12 C 2.130167 0.000000 13 H 2.437113 1.075861 0.000000 14 C 3.378709 1.389287 2.121171 0.000000 15 H 3.757570 2.127550 3.056477 1.074251 0.000000 16 H 4.251609 2.130196 2.437256 1.076003 1.801432 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 0.978388 1.206409 -0.256990 2 1 0 0.824396 1.278788 -1.317680 3 1 0 1.302151 2.125802 0.198723 4 6 0 1.413032 -0.000055 0.277476 5 1 0 1.804669 -0.000138 1.279522 6 6 0 0.977340 -1.206319 -0.256633 7 1 0 0.823312 -1.278712 -1.317311 8 1 0 1.300509 -2.125815 0.199294 9 6 0 -0.977323 -1.206333 0.256627 10 1 0 -0.823259 -1.278748 1.317301 11 1 0 -1.300502 -2.125824 -0.199299 12 6 0 -1.413038 -0.000068 -0.277465 13 1 0 -1.804724 -0.000156 -1.279493 14 6 0 -0.978396 1.206402 0.256986 15 1 0 -0.824384 1.278797 1.317672 16 1 0 -1.302188 2.125785 -0.198729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894735 4.0296046 2.4697257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7022401905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554486960 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0088 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 0.005705499 -0.002012274 0.004250266 2 1 0.000796241 -0.001010527 -0.009218317 3 1 -0.003708629 -0.008004290 0.002770870 4 6 -0.008882710 -0.000193563 -0.004132362 5 1 -0.002580788 -0.000009129 0.009830194 6 6 0.005974072 0.002191112 0.004170556 7 1 0.000702659 0.001031392 -0.009242817 8 1 -0.003757677 0.008007332 0.002735282 9 6 -0.005974711 0.002188603 -0.004168649 10 1 -0.000701381 0.001030039 0.009241089 11 1 0.003757622 0.008008970 -0.002736646 12 6 0.008882915 -0.000190053 0.004133064 13 1 0.002580261 -0.000009185 -0.009830198 14 6 -0.005705392 -0.002014515 -0.004249944 15 1 -0.000795922 -0.001010107 0.009218176 16 1 0.003707942 -0.008003807 -0.002770563 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830198 RMS 0.005230856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012676046 RMS 0.004200979 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071752 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977311 -1.206326 -0.256597 2 1 0 -0.823325 -1.278757 -1.317284 3 1 0 -1.300493 -2.125814 0.199334 4 6 0 -1.413032 -0.000039 0.277476 5 1 0 -1.804669 -0.000078 1.279522 6 6 0 -0.978417 1.206402 -0.257026 7 1 0 -0.824382 1.278743 -1.317707 8 1 0 -1.302166 2.125802 0.198683 9 6 0 0.978398 1.206418 0.257020 10 1 0 0.824328 1.278780 1.317697 11 1 0 1.302156 2.125813 -0.198687 12 6 0 1.413038 -0.000024 -0.277465 13 1 0 1.804724 -0.000057 -1.279492 14 6 0 0.977321 -1.206317 0.256593 15 1 0 0.823315 -1.278765 1.317276 16 1 0 1.300533 -2.125795 -0.199340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801479 0.000000 4 C 1.389321 2.127471 2.130186 0.000000 5 H 2.121136 3.056380 2.437161 1.075861 0.000000 6 C 2.412728 2.706329 3.378708 1.389275 2.121148 7 H 2.706456 2.557500 3.757540 2.127534 3.056460 8 H 3.378741 3.757455 4.251617 2.130188 2.437230 9 C 3.148005 3.449745 4.037381 2.678599 3.201032 10 H 3.449646 4.024783 4.166157 2.779068 2.923792 11 H 4.037632 4.166537 5.000854 3.481124 4.044364 12 C 2.677567 2.778075 3.479881 2.880039 3.574611 13 H 3.200175 2.922866 4.043284 3.574647 4.424509 14 C 2.020879 2.392627 2.457070 2.677560 3.200135 15 H 2.392610 3.106821 2.545162 2.778052 2.922801 16 H 2.457087 2.545201 2.631403 3.479889 4.043265 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801451 0.000000 9 C 2.023207 2.394788 2.459602 0.000000 10 H 2.394761 3.108633 2.547865 1.074248 0.000000 11 H 2.459621 2.547921 2.634464 1.076000 1.801445 12 C 2.678607 2.779100 3.481119 1.389277 2.127548 13 H 3.201071 2.923865 4.044385 2.121148 3.056467 14 C 3.148004 3.449649 4.037627 2.412735 2.706483 15 H 3.449743 4.024784 4.166534 2.706350 2.557545 16 H 4.037386 4.166160 5.000855 3.378710 3.757567 11 12 13 14 15 11 H 0.000000 12 C 2.130185 0.000000 13 H 2.437220 1.075861 0.000000 14 C 3.378741 1.389319 2.121136 0.000000 15 H 3.757471 2.127475 3.056381 1.074251 0.000000 16 H 4.251609 2.130179 2.437150 1.076003 1.801478 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 0.977312 1.206337 -0.256597 2 1 0 0.823327 1.278768 -1.317284 3 1 0 1.300495 2.125826 0.199334 4 6 0 1.413032 0.000050 0.277476 5 1 0 1.804669 0.000089 1.279522 6 6 0 0.978416 -1.206391 -0.257026 7 1 0 0.824381 -1.278731 -1.317707 8 1 0 1.302165 -2.125791 0.198683 9 6 0 -0.978399 -1.206405 0.257020 10 1 0 -0.824329 -1.278767 1.317697 11 1 0 -1.302158 -2.125800 -0.198687 12 6 0 -1.413038 0.000038 -0.277465 13 1 0 -1.804724 0.000071 -1.279493 14 6 0 -0.977320 1.206330 0.256593 15 1 0 -0.823314 1.278778 1.317276 16 1 0 -1.300532 2.125809 -0.199341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894736 4.0296046 2.4697257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7022407615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554486994 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 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 0.005982087 -0.002190313 0.004167089 2 1 0.000701264 -0.001029450 -0.009240183 3 1 -0.003757481 -0.008006937 0.002738090 4 6 -0.008882681 0.000189559 -0.004132416 5 1 -0.002580790 0.000007039 0.009830206 6 6 0.005697459 0.002012971 0.004253747 7 1 0.000797619 0.001012481 -0.009220931 8 1 -0.003708831 0.008004701 0.002768061 9 6 -0.005698101 0.002010470 -0.004251832 10 1 -0.000796348 0.001011128 0.009219198 11 1 0.003708785 0.008006338 -0.002769424 12 6 0.008882883 0.000193063 0.004133118 13 1 0.002580263 0.000006981 -0.009830208 14 6 -0.005981976 -0.002192551 -0.004166777 15 1 -0.000700940 -0.001029028 0.009240045 16 1 0.003756789 -0.008006453 -0.002737783 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830208 RMS 0.005230873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012674945 RMS 0.004200971 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 --- -0.02505 0.00811 0.01312 0.01745 0.02296 Eigenvalues --- 0.02360 0.03457 0.04456 0.05990 0.06145 Eigenvalues --- 0.06167 0.06282 0.07007 0.07074 0.07254 Eigenvalues --- 0.07732 0.07982 0.07990 0.08446 0.08701 Eigenvalues --- 0.09235 0.09672 0.11491 0.14542 0.14739 Eigenvalues --- 0.15104 0.16959 0.22074 0.36482 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36499 0.36698 Eigenvalues --- 0.36698 0.36699 0.36700 0.43189 0.45851 Eigenvalues --- 0.47441 0.47538 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A18 1 -0.61118 0.60463 -0.11262 -0.11262 0.10950 A12 D3 D42 D17 D36 1 0.10950 -0.09452 -0.09451 -0.09317 -0.09316 RFO step: Lambda0=4.374739924D-07 Lambda=-4.20649035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669606 RMS(Int)= 0.00012909 Iteration 2 RMS(Cart)= 0.00008175 RMS(Int)= 0.00005247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00928 0.00000 0.02499 0.02499 2.05503 R2 2.03335 0.00914 0.00000 0.02474 0.02474 2.05809 R3 2.62541 0.01259 0.00000 0.02582 0.02582 2.65123 R4 3.81856 0.00276 0.00000 0.00637 0.00638 3.82494 R5 2.03308 0.01010 0.00000 0.02737 0.02737 2.06045 R6 2.62538 0.01259 0.00000 0.02659 0.02659 2.65197 R7 2.03003 0.00929 0.00000 0.02503 0.02503 2.05506 R8 2.03335 0.00913 0.00000 0.02475 0.02475 2.05810 R9 3.81865 0.00277 0.00000 0.00015 0.00014 3.81879 R10 2.03003 0.00928 0.00000 0.02502 0.02502 2.05506 R11 2.03335 0.00914 0.00000 0.02476 0.02476 2.05810 R12 2.62538 0.01259 0.00000 0.02659 0.02659 2.65197 R13 2.03308 0.01010 0.00000 0.02737 0.02737 2.06045 R14 2.62540 0.01259 0.00000 0.02583 0.02582 2.65123 R15 2.03004 0.00928 0.00000 0.02498 0.02498 2.05502 R16 2.03335 0.00913 0.00000 0.02474 0.02474 2.05809 A1 1.98644 -0.00041 0.00000 -0.00759 -0.00763 1.97881 A2 2.07502 -0.00031 0.00000 -0.00456 -0.00460 2.07043 A3 1.68318 -0.00028 0.00000 -0.00099 -0.00095 1.68223 A4 2.07706 0.00003 0.00000 0.00109 0.00097 2.07803 A5 1.75501 0.00087 0.00000 0.01008 0.01005 1.76506 A6 1.77755 0.00060 0.00000 0.01001 0.00995 1.78750 A7 2.06260 -0.00024 0.00000 -0.00577 -0.00587 2.05673 A8 2.10364 0.00014 0.00000 0.00278 0.00262 2.10625 A9 2.06259 -0.00023 0.00000 -0.00576 -0.00585 2.05674 A10 2.07503 -0.00031 0.00000 -0.00502 -0.00506 2.06997 A11 2.07705 0.00003 0.00000 0.00076 0.00062 2.07767 A12 1.77752 0.00060 0.00000 0.01115 0.01108 1.78860 A13 1.98648 -0.00041 0.00000 -0.00794 -0.00799 1.97848 A14 1.68317 -0.00028 0.00000 -0.00001 0.00002 1.68319 A15 1.75497 0.00087 0.00000 0.00999 0.00997 1.76494 A16 1.68313 -0.00028 0.00000 0.00000 0.00004 1.68317 A17 1.75499 0.00087 0.00000 0.00998 0.00996 1.76496 A18 1.77753 0.00060 0.00000 0.01115 0.01108 1.78861 A19 1.98647 -0.00041 0.00000 -0.00794 -0.00798 1.97848 A20 2.07505 -0.00031 0.00000 -0.00503 -0.00507 2.06997 A21 2.07705 0.00003 0.00000 0.00077 0.00062 2.07767 A22 2.06258 -0.00023 0.00000 -0.00575 -0.00585 2.05673 A23 2.10365 0.00014 0.00000 0.00277 0.00261 2.10626 A24 2.06260 -0.00023 0.00000 -0.00577 -0.00587 2.05673 A25 1.77756 0.00060 0.00000 0.01000 0.00995 1.78751 A26 1.68316 -0.00028 0.00000 -0.00098 -0.00094 1.68221 A27 1.75503 0.00087 0.00000 0.01008 0.01004 1.76507 A28 2.07503 -0.00031 0.00000 -0.00456 -0.00460 2.07043 A29 2.07705 0.00003 0.00000 0.00110 0.00098 2.07803 A30 1.98643 -0.00041 0.00000 -0.00759 -0.00763 1.97881 D1 2.87087 -0.00009 0.00000 0.00290 0.00293 2.87380 D2 -0.62517 -0.00116 0.00000 -0.02580 -0.02577 -0.65094 D3 0.31509 0.00130 0.00000 0.02566 0.02565 0.34074 D4 3.10223 0.00023 0.00000 -0.00304 -0.00305 3.09918 D5 -1.59233 -0.00016 0.00000 0.00632 0.00631 -1.58602 D6 1.19481 -0.00124 0.00000 -0.02239 -0.02239 1.17242 D7 1.15919 0.00038 0.00000 0.00907 0.00912 1.16831 D8 -3.00582 0.00012 0.00000 0.00656 0.00657 -2.99925 D9 -0.98570 -0.00019 0.00000 0.00057 0.00055 -0.98515 D10 -3.10387 0.00007 0.00000 0.00309 0.00310 -3.10077 D11 -0.98569 -0.00019 0.00000 0.00057 0.00055 -0.98515 D12 1.03443 -0.00050 0.00000 -0.00541 -0.00547 1.02896 D13 -0.95898 0.00064 0.00000 0.01159 0.01167 -0.94732 D14 1.15920 0.00038 0.00000 0.00907 0.00912 1.16831 D15 -3.10387 0.00007 0.00000 0.00309 0.00310 -3.10077 D16 0.62512 0.00116 0.00000 0.02687 0.02684 0.65196 D17 -3.10218 -0.00023 0.00000 0.00190 0.00192 -3.10027 D18 -1.19483 0.00124 0.00000 0.02173 0.02176 -1.17307 D19 -2.87092 0.00009 0.00000 -0.00184 -0.00186 -2.87278 D20 -0.31504 -0.00130 0.00000 -0.02681 -0.02679 -0.34183 D21 1.59231 0.00016 0.00000 -0.00698 -0.00694 1.58537 D22 -1.15913 -0.00038 0.00000 -0.00917 -0.00921 -1.16834 D23 3.10391 -0.00007 0.00000 -0.00307 -0.00307 3.10085 D24 0.95905 -0.00064 0.00000 -0.01157 -0.01164 0.94741 D25 3.00588 -0.00012 0.00000 -0.00678 -0.00678 2.99910 D26 0.98574 0.00019 0.00000 -0.00067 -0.00064 0.98510 D27 -1.15912 -0.00038 0.00000 -0.00918 -0.00922 -1.16834 D28 0.98573 0.00019 0.00000 -0.00066 -0.00063 0.98510 D29 -1.03441 0.00050 0.00000 0.00544 0.00551 -1.02890 D30 3.10391 -0.00007 0.00000 -0.00307 -0.00307 3.10084 D31 1.59237 0.00016 0.00000 -0.00700 -0.00696 1.58541 D32 -1.19480 0.00124 0.00000 0.02172 0.02175 -1.17305 D33 -2.87089 0.00009 0.00000 -0.00184 -0.00187 -2.87276 D34 0.62512 0.00116 0.00000 0.02688 0.02684 0.65197 D35 -0.31501 -0.00130 0.00000 -0.02682 -0.02680 -0.34181 D36 -3.10218 -0.00023 0.00000 0.00190 0.00192 -3.10027 D37 1.19479 -0.00123 0.00000 -0.02238 -0.02238 1.17240 D38 -0.62518 -0.00116 0.00000 -0.02580 -0.02577 -0.65095 D39 3.10223 0.00023 0.00000 -0.00304 -0.00305 3.09918 D40 -1.59238 -0.00016 0.00000 0.00634 0.00633 -1.58605 D41 2.87084 -0.00009 0.00000 0.00292 0.00294 2.87378 D42 0.31506 0.00130 0.00000 0.02567 0.02566 0.34072 Item Value Threshold Converged? Maximum Force 0.012592 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.044996 0.001800 NO RMS Displacement 0.016665 0.001200 NO Predicted change in Energy=-2.143538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979709 -1.219337 -0.253724 2 1 0 -0.826514 -1.296184 -1.327606 3 1 0 -1.315063 -2.149619 0.202614 4 6 0 -1.428432 -0.000034 0.275679 5 1 0 -1.819891 -0.000012 1.293330 6 6 0 -0.978132 1.219293 -0.253376 7 1 0 -0.825910 1.296215 -1.327408 8 1 0 -1.313403 2.149609 0.202961 9 6 0 0.978115 1.219308 0.253372 10 1 0 0.825874 1.296238 1.327400 11 1 0 1.313387 2.149624 -0.202965 12 6 0 1.428436 -0.000016 -0.275672 13 1 0 1.819927 0.000012 -1.293310 14 6 0 0.979722 -1.219327 0.253723 15 1 0 0.826515 -1.296183 1.327602 16 1 0 1.315097 -2.149601 -0.202616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087472 0.000000 3 H 1.089096 1.818957 0.000000 4 C 1.402969 2.147751 2.153813 0.000000 5 H 2.141503 3.088068 2.462788 1.090345 0.000000 6 C 2.438631 2.739449 3.416287 1.403363 2.141860 7 H 2.739426 2.592400 3.801843 2.147832 3.088117 8 H 3.416096 3.801735 4.299228 2.153946 2.462987 9 C 3.168156 3.476187 4.075648 2.697917 3.224451 10 H 3.476809 4.062031 4.209832 2.805055 2.946438 11 H 4.075631 4.209226 5.055366 3.516774 4.083780 12 C 2.699331 2.805604 3.518002 2.909585 3.607408 13 H 3.225758 2.947024 4.084955 3.607432 4.465308 14 C 2.024073 2.401873 2.476710 2.699326 3.225731 15 H 2.401862 3.127720 2.565210 2.805589 2.946981 16 H 2.476720 2.565233 2.661194 3.518005 4.084940 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.089100 1.818780 0.000000 9 C 2.020816 2.399851 2.473672 0.000000 10 H 2.399836 3.126722 2.563027 1.087489 0.000000 11 H 2.473685 2.563058 2.657969 1.089100 1.818778 12 C 2.697921 2.805073 3.516768 1.403363 2.147835 13 H 3.224475 2.946482 4.083791 2.141858 3.088117 14 C 3.168155 3.476813 4.075626 2.438635 2.739438 15 H 3.476185 4.062033 4.209222 2.739461 2.592422 16 H 4.075650 4.209836 5.055364 3.416288 3.801854 11 12 13 14 15 11 H 0.000000 12 C 2.153944 0.000000 13 H 2.462980 1.090345 0.000000 14 C 3.416098 1.402969 2.141504 0.000000 15 H 3.801745 2.147754 3.088069 1.087472 0.000000 16 H 4.299225 2.153810 2.462783 1.089097 1.818956 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 0.978944 1.219314 -0.256714 2 1 0 0.822472 1.296162 -1.330124 3 1 0 1.315699 2.149592 0.198598 4 6 0 1.429267 0.000006 0.271317 5 1 0 1.823831 -0.000020 1.287768 6 6 0 0.977341 -1.219316 -0.256361 7 1 0 0.821840 -1.296238 -1.329922 8 1 0 1.313993 -2.149636 0.198952 9 6 0 -0.977350 -1.219309 0.256357 10 1 0 -0.821832 -1.296241 1.329915 11 1 0 -1.314023 -2.149622 -0.198954 12 6 0 -1.429270 0.000019 -0.271311 13 1 0 -1.823866 -0.000005 -1.287749 14 6 0 -0.978929 1.219325 0.256711 15 1 0 -0.822444 1.296181 1.330118 16 1 0 -1.315686 2.149602 -0.198602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5001109 3.9821916 2.4281347 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6735194767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001519 0.000005 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556660322 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002441790 0.000589086 0.001486566 2 1 -0.000655998 -0.000133933 -0.000151613 3 1 -0.000800302 0.000248567 -0.000392825 4 6 -0.003310677 -0.000159325 -0.001509840 5 1 0.000601503 0.000005220 0.000252730 6 6 0.002866491 -0.000441431 0.001494295 7 1 -0.000727633 0.000137110 -0.000176030 8 1 -0.000850189 -0.000245230 -0.000411635 9 6 -0.002866585 -0.000441318 -0.001494103 10 1 0.000728130 0.000136747 0.000176234 11 1 0.000849744 -0.000245274 0.000411469 12 6 0.003311186 -0.000159065 0.001509947 13 1 -0.000602133 0.000004979 -0.000253059 14 6 -0.002441508 0.000588892 -0.001486707 15 1 0.000656240 -0.000133610 0.000151745 16 1 0.000799941 0.000248585 0.000392826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311186 RMS 0.001219903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912983 RMS 0.000367412 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 --- -0.02492 0.00178 0.00811 0.01689 0.02305 Eigenvalues --- 0.02363 0.03453 0.04396 0.05911 0.06032 Eigenvalues --- 0.06198 0.06327 0.06885 0.06978 0.07165 Eigenvalues --- 0.07702 0.08015 0.08026 0.08184 0.08768 Eigenvalues --- 0.09320 0.09530 0.11577 0.14572 0.14619 Eigenvalues --- 0.14980 0.17047 0.22082 0.36482 0.36482 Eigenvalues --- 0.36482 0.36486 0.36499 0.36616 0.36698 Eigenvalues --- 0.36698 0.36700 0.37124 0.43268 0.45920 Eigenvalues --- 0.47441 0.48156 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A18 A25 1 -0.62208 0.59661 0.11249 0.11249 -0.10816 A6 D20 D35 D4 D39 1 -0.10816 -0.09755 -0.09755 -0.09106 -0.09105 RFO step: Lambda0=2.621527452D-06 Lambda=-1.65386789D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.02186662 RMS(Int)= 0.00152965 Iteration 2 RMS(Cart)= 0.00113483 RMS(Int)= 0.00117270 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00117270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 0.00006 0.00000 0.00289 0.00289 2.05792 R2 2.05809 -0.00013 0.00000 0.00142 0.00142 2.05952 R3 2.65123 -0.00044 0.00000 0.00539 0.00541 2.65664 R4 3.82494 0.00023 0.00000 -0.19248 -0.19247 3.63247 R5 2.06045 0.00003 0.00000 0.00212 0.00212 2.06258 R6 2.65197 -0.00026 0.00000 0.00434 0.00432 2.65629 R7 2.05506 0.00008 0.00000 0.00292 0.00292 2.05798 R8 2.05810 -0.00012 0.00000 0.00148 0.00148 2.05958 R9 3.81879 0.00004 0.00000 -0.16344 -0.16345 3.65534 R10 2.05506 0.00008 0.00000 0.00292 0.00292 2.05798 R11 2.05810 -0.00012 0.00000 0.00148 0.00148 2.05958 R12 2.65197 -0.00026 0.00000 0.00434 0.00432 2.65629 R13 2.06045 0.00003 0.00000 0.00213 0.00213 2.06258 R14 2.65123 -0.00043 0.00000 0.00539 0.00542 2.65664 R15 2.05502 0.00006 0.00000 0.00289 0.00289 2.05792 R16 2.05809 -0.00013 0.00000 0.00142 0.00142 2.05952 A1 1.97881 -0.00009 0.00000 -0.02469 -0.02678 1.95203 A2 2.07043 -0.00007 0.00000 -0.01778 -0.02069 2.04974 A3 1.68223 0.00010 0.00000 0.03298 0.03322 1.71545 A4 2.07803 -0.00044 0.00000 -0.02394 -0.02608 2.05195 A5 1.76506 0.00059 0.00000 0.03263 0.03266 1.79772 A6 1.78750 0.00037 0.00000 0.04821 0.04884 1.83635 A7 2.05673 0.00011 0.00000 -0.00862 -0.01038 2.04635 A8 2.10625 -0.00042 0.00000 -0.02320 -0.02659 2.07966 A9 2.05674 0.00009 0.00000 -0.00867 -0.01045 2.04629 A10 2.06997 -0.00010 0.00000 -0.01726 -0.01994 2.05002 A11 2.07767 -0.00045 0.00000 -0.02313 -0.02509 2.05258 A12 1.78860 0.00038 0.00000 0.04304 0.04361 1.83221 A13 1.97848 -0.00010 0.00000 -0.02441 -0.02648 1.95200 A14 1.68319 0.00016 0.00000 0.03249 0.03277 1.71596 A15 1.76494 0.00059 0.00000 0.03538 0.03535 1.80030 A16 1.68317 0.00016 0.00000 0.03252 0.03280 1.71597 A17 1.76496 0.00059 0.00000 0.03536 0.03533 1.80029 A18 1.78861 0.00038 0.00000 0.04303 0.04360 1.83221 A19 1.97848 -0.00010 0.00000 -0.02440 -0.02647 1.95201 A20 2.06997 -0.00011 0.00000 -0.01728 -0.01996 2.05002 A21 2.07767 -0.00045 0.00000 -0.02313 -0.02509 2.05257 A22 2.05673 0.00009 0.00000 -0.00866 -0.01044 2.04629 A23 2.10626 -0.00042 0.00000 -0.02321 -0.02660 2.07966 A24 2.05673 0.00011 0.00000 -0.00863 -0.01039 2.04634 A25 1.78751 0.00037 0.00000 0.04821 0.04884 1.83635 A26 1.68221 0.00010 0.00000 0.03300 0.03324 1.71545 A27 1.76507 0.00059 0.00000 0.03262 0.03265 1.79772 A28 2.07043 -0.00007 0.00000 -0.01779 -0.02069 2.04974 A29 2.07803 -0.00044 0.00000 -0.02393 -0.02607 2.05195 A30 1.97881 -0.00009 0.00000 -0.02469 -0.02677 1.95203 D1 2.87380 -0.00027 0.00000 -0.02201 -0.02137 2.85244 D2 -0.65094 -0.00088 0.00000 -0.14087 -0.13963 -0.79057 D3 0.34074 0.00083 0.00000 0.10283 0.10181 0.44255 D4 3.09918 0.00022 0.00000 -0.01603 -0.01645 3.08273 D5 -1.58602 0.00005 0.00000 0.04085 0.04079 -1.54523 D6 1.17242 -0.00056 0.00000 -0.07801 -0.07748 1.09494 D7 1.16831 -0.00010 0.00000 0.01700 0.01774 1.18604 D8 -2.99925 -0.00005 0.00000 0.02166 0.02238 -2.97687 D9 -0.98515 0.00001 0.00000 0.01197 0.01199 -0.97315 D10 -3.10077 -0.00004 0.00000 0.00730 0.00734 -3.09343 D11 -0.98515 0.00001 0.00000 0.01196 0.01199 -0.97316 D12 1.02896 0.00007 0.00000 0.00226 0.00160 1.03056 D13 -0.94732 -0.00015 0.00000 0.01234 0.01309 -0.93423 D14 1.16831 -0.00010 0.00000 0.01700 0.01773 1.18604 D15 -3.10077 -0.00004 0.00000 0.00730 0.00735 -3.09343 D16 0.65196 0.00091 0.00000 0.14085 0.13963 0.79160 D17 -3.10027 -0.00026 0.00000 0.01941 0.01975 -3.08051 D18 -1.17307 0.00052 0.00000 0.08161 0.08102 -1.09205 D19 -2.87278 0.00031 0.00000 0.02200 0.02139 -2.85139 D20 -0.34183 -0.00087 0.00000 -0.09944 -0.09849 -0.44032 D21 1.58537 -0.00008 0.00000 -0.03724 -0.03722 1.54815 D22 -1.16834 0.00010 0.00000 -0.01851 -0.01922 -1.18756 D23 3.10085 0.00003 0.00000 -0.00961 -0.00977 3.09107 D24 0.94741 0.00014 0.00000 -0.01470 -0.01557 0.93183 D25 2.99910 0.00006 0.00000 -0.02232 -0.02288 2.97622 D26 0.98510 -0.00001 0.00000 -0.01343 -0.01343 0.97167 D27 -1.16834 0.00010 0.00000 -0.01851 -0.01923 -1.18757 D28 0.98510 -0.00001 0.00000 -0.01341 -0.01341 0.97168 D29 -1.02890 -0.00008 0.00000 -0.00452 -0.00397 -1.03287 D30 3.10084 0.00003 0.00000 -0.00960 -0.00977 3.09108 D31 1.58541 -0.00009 0.00000 -0.03729 -0.03728 1.54813 D32 -1.17305 0.00052 0.00000 0.08159 0.08100 -1.09205 D33 -2.87276 0.00031 0.00000 0.02197 0.02136 -2.85140 D34 0.65197 0.00091 0.00000 0.14085 0.13964 0.79161 D35 -0.34181 -0.00087 0.00000 -0.09947 -0.09852 -0.44033 D36 -3.10027 -0.00026 0.00000 0.01942 0.01976 -3.08051 D37 1.17240 -0.00056 0.00000 -0.07799 -0.07745 1.09495 D38 -0.65095 -0.00088 0.00000 -0.14086 -0.13962 -0.79057 D39 3.09918 0.00022 0.00000 -0.01603 -0.01645 3.08273 D40 -1.58605 0.00005 0.00000 0.04090 0.04084 -1.54521 D41 2.87378 -0.00027 0.00000 -0.02197 -0.02133 2.85245 D42 0.34072 0.00083 0.00000 0.10286 0.10185 0.44257 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.091868 0.001800 NO RMS Displacement 0.022172 0.001200 NO Predicted change in Energy=-8.467940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931095 -1.211801 -0.238277 2 1 0 -0.816908 -1.300458 -1.317642 3 1 0 -1.298363 -2.135830 0.207883 4 6 0 -1.439982 -0.000573 0.262051 5 1 0 -1.813136 -0.001050 1.287752 6 6 0 -0.937126 1.212583 -0.239179 7 1 0 -0.824188 1.301585 -1.318678 8 1 0 -1.306969 2.135479 0.207282 9 6 0 0.937113 1.212595 0.239181 10 1 0 0.824188 1.301590 1.318682 11 1 0 1.306938 2.135497 -0.207284 12 6 0 1.439986 -0.000554 -0.262053 13 1 0 1.813120 -0.001029 -1.287762 14 6 0 0.931115 -1.211789 0.238281 15 1 0 0.816935 -1.300441 1.317647 16 1 0 1.298390 -2.135815 -0.207880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089003 0.000000 3 H 1.089850 1.804681 0.000000 4 C 1.405834 2.138540 2.140633 0.000000 5 H 2.138382 3.077176 2.447119 1.091469 0.000000 6 C 2.424392 2.737318 3.397384 1.405647 2.138180 7 H 2.737846 2.602053 3.790916 2.138580 3.077069 8 H 3.397659 3.790939 4.271317 2.140890 2.447116 9 C 3.097720 3.437401 4.026200 2.668873 3.183756 10 H 3.438353 4.051426 4.189863 2.817546 2.941649 11 H 4.026681 4.189201 5.020377 3.511217 4.066303 12 C 2.662651 2.810265 3.504111 2.927269 3.603428 13 H 3.177751 2.933676 4.059022 3.603414 4.447808 14 C 1.922221 2.341867 2.413576 2.662651 3.177765 15 H 2.341873 3.100676 2.530600 2.810270 2.933698 16 H 2.413572 2.530589 2.629827 3.504108 4.059030 6 7 8 9 10 6 C 0.000000 7 H 1.089034 0.000000 8 H 1.089885 1.804719 0.000000 9 C 1.934322 2.353088 2.426651 0.000000 10 H 2.353100 3.110114 2.544093 1.089034 0.000000 11 H 2.426646 2.544072 2.646578 1.089885 1.804722 12 C 2.668873 2.817535 3.511221 1.405649 2.138577 13 H 3.183745 2.941624 4.066298 2.138183 3.077069 14 C 3.097720 3.438351 4.026684 2.424392 2.737841 15 H 3.437401 4.051423 4.189204 2.737313 2.602041 16 H 4.026199 4.189860 5.020379 3.397386 3.790912 11 12 13 14 15 11 H 0.000000 12 C 2.140892 0.000000 13 H 2.447120 1.091470 0.000000 14 C 3.397660 1.405836 2.138382 0.000000 15 H 3.790935 2.138539 3.077176 1.089003 0.000000 16 H 4.271320 2.140636 2.447121 1.089850 1.804683 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 0.928122 1.211849 -0.249621 2 1 0 0.800774 1.300506 -1.327513 3 1 0 1.300809 2.135877 0.192025 4 6 0 1.443074 0.000620 0.244461 5 1 0 1.828715 0.001097 1.265533 6 6 0 0.934137 -1.212535 -0.250595 7 1 0 0.808036 -1.301537 -1.328636 8 1 0 1.309398 -2.135432 0.191320 9 6 0 -0.934126 -1.212544 0.250597 10 1 0 -0.808037 -1.301538 1.328640 11 1 0 -1.309372 -2.135445 -0.191322 12 6 0 -1.443074 0.000607 -0.244465 13 1 0 -1.828696 0.001082 -1.265544 14 6 0 -0.928134 1.211841 0.249623 15 1 0 -0.800794 1.300493 1.327516 16 1 0 -1.300824 2.135867 -0.192024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675204 4.1176398 2.4825433 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6444798286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 -0.005656 -0.000005 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556475902 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0099 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 -0.000507978 -0.005342103 -0.004077614 2 1 0.000022499 -0.000055860 -0.000399330 3 1 0.000320501 -0.000773700 0.000113275 4 6 0.003371645 0.001071474 0.006129184 5 1 -0.000922974 -0.000009294 -0.000578145 6 6 -0.001910085 0.004345481 -0.003673015 7 1 0.000604870 0.000019377 -0.000249071 8 1 0.000602720 0.000744568 0.000273076 9 6 0.001911298 0.004344060 0.003671985 10 1 -0.000605460 0.000019916 0.000249087 11 1 -0.000602663 0.000744473 -0.000272565 12 6 -0.003373198 0.001071038 -0.006128883 13 1 0.000923266 -0.000009007 0.000578627 14 6 0.000508534 -0.005340615 0.004077116 15 1 -0.000022638 -0.000056202 0.000399361 16 1 -0.000320336 -0.000773607 -0.000113086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129184 RMS 0.002371698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006008680 RMS 0.001365309 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02406 0.00796 0.00815 0.01686 0.02342 Eigenvalues --- 0.02485 0.03509 0.04180 0.05681 0.05695 Eigenvalues --- 0.06281 0.06377 0.06812 0.07019 0.07485 Eigenvalues --- 0.07588 0.08200 0.08218 0.08246 0.09113 Eigenvalues --- 0.09550 0.09619 0.11994 0.13984 0.14339 Eigenvalues --- 0.15293 0.17178 0.22126 0.36482 0.36482 Eigenvalues --- 0.36482 0.36492 0.36499 0.36616 0.36698 Eigenvalues --- 0.36698 0.36700 0.37095 0.43387 0.45869 Eigenvalues --- 0.47441 0.48076 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A18 1 0.61435 -0.61185 0.11067 0.11067 -0.11027 A12 D20 D35 D17 D36 1 -0.11027 0.08615 0.08615 0.08558 0.08557 RFO step: Lambda0=4.894258968D-06 Lambda=-1.02402629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01114734 RMS(Int)= 0.00032812 Iteration 2 RMS(Cart)= 0.00025766 RMS(Int)= 0.00026897 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00041 0.00000 -0.00069 -0.00069 2.05722 R2 2.05952 0.00059 0.00000 0.00003 0.00003 2.05955 R3 2.65664 0.00601 0.00000 0.00375 0.00376 2.66040 R4 3.63247 -0.00040 0.00000 0.08230 0.08231 3.71478 R5 2.06258 -0.00024 0.00000 -0.00137 -0.00137 2.06121 R6 2.65629 0.00481 0.00000 0.00399 0.00398 2.66027 R7 2.05798 0.00032 0.00000 -0.00078 -0.00078 2.05720 R8 2.05958 0.00053 0.00000 -0.00006 -0.00006 2.05953 R9 3.65534 -0.00051 0.00000 0.06206 0.06205 3.71739 R10 2.05798 0.00032 0.00000 -0.00078 -0.00078 2.05720 R11 2.05958 0.00053 0.00000 -0.00006 -0.00006 2.05953 R12 2.65629 0.00481 0.00000 0.00399 0.00398 2.66027 R13 2.06258 -0.00024 0.00000 -0.00137 -0.00137 2.06121 R14 2.65664 0.00601 0.00000 0.00374 0.00375 2.66040 R15 2.05792 0.00041 0.00000 -0.00069 -0.00069 2.05722 R16 2.05952 0.00059 0.00000 0.00003 0.00003 2.05955 A1 1.95203 -0.00025 0.00000 0.01085 0.01052 1.96255 A2 2.04974 -0.00021 0.00000 0.01014 0.00954 2.05928 A3 1.71545 0.00097 0.00000 -0.01004 -0.00998 1.70547 A4 2.05195 0.00100 0.00000 0.01330 0.01286 2.06482 A5 1.79772 -0.00041 0.00000 -0.01220 -0.01222 1.78550 A6 1.83635 -0.00131 0.00000 -0.02658 -0.02635 1.81000 A7 2.04635 -0.00041 0.00000 0.00566 0.00519 2.05154 A8 2.07966 0.00160 0.00000 0.01649 0.01555 2.09521 A9 2.04629 -0.00039 0.00000 0.00569 0.00521 2.05150 A10 2.05002 -0.00002 0.00000 0.01008 0.00952 2.05954 A11 2.05258 0.00099 0.00000 0.01274 0.01235 2.06492 A12 1.83221 -0.00107 0.00000 -0.02273 -0.02254 1.80967 A13 1.95200 -0.00011 0.00000 0.01101 0.01065 1.96266 A14 1.71596 0.00045 0.00000 -0.01101 -0.01093 1.70503 A15 1.80030 -0.00061 0.00000 -0.01474 -0.01477 1.78553 A16 1.71597 0.00045 0.00000 -0.01103 -0.01094 1.70503 A17 1.80029 -0.00061 0.00000 -0.01473 -0.01476 1.78553 A18 1.83221 -0.00107 0.00000 -0.02273 -0.02254 1.80967 A19 1.95201 -0.00011 0.00000 0.01100 0.01065 1.96266 A20 2.05002 -0.00002 0.00000 0.01009 0.00952 2.05954 A21 2.05257 0.00099 0.00000 0.01274 0.01235 2.06492 A22 2.04629 -0.00039 0.00000 0.00569 0.00521 2.05150 A23 2.07966 0.00160 0.00000 0.01650 0.01555 2.09521 A24 2.04634 -0.00041 0.00000 0.00566 0.00520 2.05154 A25 1.83635 -0.00131 0.00000 -0.02658 -0.02635 1.81000 A26 1.71545 0.00097 0.00000 -0.01005 -0.00998 1.70547 A27 1.79772 -0.00041 0.00000 -0.01220 -0.01221 1.78550 A28 2.04974 -0.00021 0.00000 0.01015 0.00954 2.05928 A29 2.05195 0.00100 0.00000 0.01329 0.01286 2.06481 A30 1.95203 -0.00025 0.00000 0.01084 0.01051 1.96255 D1 2.85244 -0.00024 0.00000 0.00436 0.00446 2.85689 D2 -0.79057 0.00130 0.00000 0.06426 0.06451 -0.72606 D3 0.44255 -0.00088 0.00000 -0.04664 -0.04683 0.39572 D4 3.08273 0.00066 0.00000 0.01325 0.01322 3.09595 D5 -1.54523 0.00001 0.00000 -0.02009 -0.02010 -1.56533 D6 1.09494 0.00155 0.00000 0.03980 0.03995 1.13490 D7 1.18604 0.00035 0.00000 -0.00838 -0.00817 1.17787 D8 -2.97687 0.00008 0.00000 -0.01039 -0.01021 -2.98708 D9 -0.97315 0.00002 0.00000 -0.00538 -0.00539 -0.97854 D10 -3.09343 0.00030 0.00000 -0.00337 -0.00335 -3.09678 D11 -0.97316 0.00002 0.00000 -0.00538 -0.00539 -0.97854 D12 1.03056 -0.00004 0.00000 -0.00037 -0.00056 1.03000 D13 -0.93423 0.00063 0.00000 -0.00637 -0.00613 -0.94036 D14 1.18604 0.00035 0.00000 -0.00838 -0.00817 1.17787 D15 -3.09343 0.00030 0.00000 -0.00337 -0.00335 -3.09678 D16 0.79160 -0.00158 0.00000 -0.06530 -0.06556 0.72604 D17 -3.08051 -0.00046 0.00000 -0.01472 -0.01470 -3.09521 D18 -1.09205 -0.00144 0.00000 -0.04209 -0.04225 -1.13430 D19 -2.85139 -0.00004 0.00000 -0.00542 -0.00552 -2.85691 D20 -0.44032 0.00107 0.00000 0.04516 0.04534 -0.39498 D21 1.54815 0.00009 0.00000 0.01780 0.01779 1.56594 D22 -1.18756 -0.00036 0.00000 0.00905 0.00885 -1.17872 D23 3.09107 -0.00022 0.00000 0.00493 0.00487 3.09594 D24 0.93183 -0.00056 0.00000 0.00798 0.00770 0.93953 D25 2.97622 -0.00017 0.00000 0.01013 0.01000 2.98622 D26 0.97167 -0.00003 0.00000 0.00601 0.00602 0.97769 D27 -1.18757 -0.00036 0.00000 0.00906 0.00885 -1.17872 D28 0.97168 -0.00003 0.00000 0.00600 0.00601 0.97769 D29 -1.03287 0.00011 0.00000 0.00187 0.00203 -1.03084 D30 3.09108 -0.00022 0.00000 0.00492 0.00486 3.09594 D31 1.54813 0.00009 0.00000 0.01782 0.01781 1.56594 D32 -1.09205 -0.00144 0.00000 -0.04208 -0.04225 -1.13430 D33 -2.85140 -0.00004 0.00000 -0.00541 -0.00551 -2.85691 D34 0.79161 -0.00158 0.00000 -0.06531 -0.06557 0.72604 D35 -0.44033 0.00107 0.00000 0.04517 0.04535 -0.39498 D36 -3.08051 -0.00046 0.00000 -0.01473 -0.01471 -3.09521 D37 1.09495 0.00155 0.00000 0.03980 0.03994 1.13489 D38 -0.79057 0.00130 0.00000 0.06425 0.06450 -0.72607 D39 3.08273 0.00066 0.00000 0.01325 0.01322 3.09595 D40 -1.54521 0.00001 0.00000 -0.02011 -0.02012 -1.56533 D41 2.85245 -0.00024 0.00000 0.00435 0.00444 2.85689 D42 0.44257 -0.00088 0.00000 -0.04665 -0.04684 0.39572 Item Value Threshold Converged? Maximum Force 0.006009 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.038522 0.001800 NO RMS Displacement 0.011072 0.001200 NO Predicted change in Energy=-5.382217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951480 -1.219445 -0.246456 2 1 0 -0.823284 -1.302702 -1.324306 3 1 0 -1.307771 -2.146173 0.203034 4 6 0 -1.429759 -0.000129 0.269760 5 1 0 -1.812472 -0.000290 1.291160 6 6 0 -0.952254 1.219486 -0.246278 7 1 0 -0.823993 1.303212 -1.324070 8 1 0 -1.308510 2.145974 0.203706 9 6 0 0.952240 1.219498 0.246277 10 1 0 0.823978 1.303224 1.324069 11 1 0 1.308485 2.145990 -0.203707 12 6 0 1.429762 -0.000111 -0.269759 13 1 0 1.812477 -0.000267 -1.291159 14 6 0 0.951497 -1.219433 0.246457 15 1 0 0.823301 -1.302691 1.324307 16 1 0 1.307801 -2.146156 -0.203032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088636 0.000000 3 H 1.089866 1.810784 0.000000 4 C 1.407821 2.146056 2.150543 0.000000 5 H 2.142874 3.084710 2.458365 1.090746 0.000000 6 C 2.438931 2.745944 3.414078 1.407753 2.142789 7 H 2.746143 2.605914 3.803201 2.146147 3.084742 8 H 3.414112 3.803108 4.292147 2.150540 2.458248 9 C 3.132951 3.461317 4.054290 2.676185 3.197389 10 H 3.461598 4.064261 4.207067 2.808848 2.941275 11 H 4.054063 4.206383 5.043104 3.511123 4.072041 12 C 2.675375 2.808030 3.510442 2.909973 3.598410 13 H 3.196444 2.940182 4.071052 3.598411 4.450688 14 C 1.965779 2.371514 2.442340 2.675374 3.196443 15 H 2.371513 3.118717 2.551506 2.808027 2.940179 16 H 2.442341 2.551508 2.646905 3.510442 4.071052 6 7 8 9 10 6 C 0.000000 7 H 1.088622 0.000000 8 H 1.089855 1.810829 0.000000 9 C 1.967158 2.372342 2.443595 0.000000 10 H 2.372341 3.119047 2.552047 1.088621 0.000000 11 H 2.443597 2.552049 2.648518 1.089855 1.810829 12 C 2.676186 2.808850 3.511123 1.407753 2.146147 13 H 3.197391 2.941278 4.072042 2.142789 3.084742 14 C 3.132951 3.461598 4.054062 2.438932 2.746144 15 H 3.461316 4.064260 4.206382 2.745945 2.605915 16 H 4.054290 4.207067 5.043104 3.414079 3.803202 11 12 13 14 15 11 H 0.000000 12 C 2.150540 0.000000 13 H 2.458247 1.090746 0.000000 14 C 3.414112 1.407822 2.142874 0.000000 15 H 3.803108 2.146056 3.084710 1.088636 0.000000 16 H 4.292146 2.150543 2.458364 1.089866 1.810784 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 0.949563 1.219423 -0.253782 2 1 0 0.813064 1.302680 -1.330613 3 1 0 1.309315 2.146148 0.192948 4 6 0 1.431797 0.000103 0.258732 5 1 0 1.822371 0.000261 1.277152 6 6 0 0.950319 -1.219508 -0.253610 7 1 0 0.813755 -1.303233 -1.330381 8 1 0 1.310025 -2.145999 0.193615 9 6 0 -0.950322 -1.219506 0.253609 10 1 0 -0.813758 -1.303232 1.330381 11 1 0 -1.310032 -2.145995 -0.193616 12 6 0 -1.431798 0.000107 -0.258732 13 1 0 -1.822373 0.000266 -1.277151 14 6 0 -0.949559 1.219426 0.253782 15 1 0 -0.813058 1.302683 1.330613 16 1 0 -1.309309 2.146151 -0.192948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105807 4.0735926 2.4580489 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6060392812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002781 0.000003 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556978589 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201383 0.000158401 -0.000306113 2 1 -0.000084288 0.000065630 -0.000016922 3 1 -0.000154390 0.000087243 0.000044426 4 6 0.000140860 0.000123723 0.000482256 5 1 -0.000054630 -0.000002510 -0.000122179 6 6 0.000036614 -0.000272517 -0.000280126 7 1 -0.000052453 -0.000076185 -0.000011704 8 1 -0.000139491 -0.000083783 0.000053334 9 6 -0.000036311 -0.000272828 0.000279977 10 1 0.000052445 -0.000076156 0.000011728 11 1 0.000139399 -0.000083741 -0.000053291 12 6 -0.000141244 0.000123751 -0.000482202 13 1 0.000054622 -0.000002495 0.000122248 14 6 -0.000201151 0.000158639 0.000306012 15 1 0.000084335 0.000065611 0.000016950 16 1 0.000154301 0.000087217 -0.000044394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482256 RMS 0.000168597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337812 RMS 0.000096461 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02444 0.00802 0.00827 0.01718 0.02323 Eigenvalues --- 0.02418 0.03471 0.04289 0.05821 0.05870 Eigenvalues --- 0.06269 0.06363 0.06897 0.06962 0.07380 Eigenvalues --- 0.07592 0.08068 0.08090 0.08178 0.08929 Eigenvalues --- 0.09481 0.09561 0.11792 0.14315 0.14680 Eigenvalues --- 0.15092 0.17118 0.22098 0.36482 0.36482 Eigenvalues --- 0.36482 0.36490 0.36499 0.36616 0.36698 Eigenvalues --- 0.36698 0.36700 0.37123 0.43293 0.45885 Eigenvalues --- 0.47441 0.48421 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A25 1 0.61509 -0.60839 -0.11060 -0.11060 0.10959 A6 D20 D35 D17 D36 1 0.10959 0.09031 0.09030 0.08847 0.08846 RFO step: Lambda0=2.044631704D-07 Lambda=-8.16560760D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179423 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 R2 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R3 2.66040 -0.00021 0.00000 -0.00111 -0.00111 2.65929 R4 3.71478 0.00004 0.00000 0.00732 0.00732 3.72211 R5 2.06121 -0.00010 0.00000 -0.00024 -0.00024 2.06097 R6 2.66027 -0.00034 0.00000 -0.00096 -0.00096 2.65931 R7 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05718 R8 2.05953 0.00000 0.00000 -0.00002 -0.00002 2.05950 R9 3.71739 0.00010 0.00000 0.00363 0.00363 3.72102 R10 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05718 R11 2.05953 0.00000 0.00000 -0.00002 -0.00002 2.05950 R12 2.66027 -0.00034 0.00000 -0.00096 -0.00096 2.65931 R13 2.06121 -0.00010 0.00000 -0.00024 -0.00024 2.06097 R14 2.66040 -0.00021 0.00000 -0.00111 -0.00111 2.65929 R15 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 R16 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 A1 1.96255 0.00004 0.00000 0.00127 0.00127 1.96382 A2 2.05928 0.00002 0.00000 0.00025 0.00025 2.05953 A3 1.70547 0.00007 0.00000 -0.00027 -0.00027 1.70520 A4 2.06482 -0.00016 0.00000 -0.00063 -0.00063 2.06419 A5 1.78550 0.00009 0.00000 0.00057 0.00058 1.78608 A6 1.81000 0.00000 0.00000 -0.00154 -0.00154 1.80846 A7 2.05154 0.00008 0.00000 0.00148 0.00148 2.05302 A8 2.09521 -0.00015 0.00000 -0.00133 -0.00133 2.09388 A9 2.05150 0.00009 0.00000 0.00151 0.00151 2.05301 A10 2.05954 0.00003 0.00000 -0.00001 -0.00001 2.05953 A11 2.06492 -0.00016 0.00000 -0.00077 -0.00077 2.06415 A12 1.80967 0.00001 0.00000 -0.00095 -0.00095 1.80872 A13 1.96266 0.00005 0.00000 0.00114 0.00114 1.96380 A14 1.70503 0.00004 0.00000 0.00015 0.00015 1.70518 A15 1.78553 0.00009 0.00000 0.00037 0.00037 1.78590 A16 1.70503 0.00004 0.00000 0.00015 0.00015 1.70518 A17 1.78553 0.00009 0.00000 0.00037 0.00037 1.78590 A18 1.80967 0.00001 0.00000 -0.00095 -0.00095 1.80872 A19 1.96266 0.00005 0.00000 0.00114 0.00114 1.96380 A20 2.05954 0.00003 0.00000 -0.00001 -0.00001 2.05953 A21 2.06492 -0.00016 0.00000 -0.00077 -0.00077 2.06415 A22 2.05150 0.00009 0.00000 0.00151 0.00151 2.05301 A23 2.09521 -0.00015 0.00000 -0.00133 -0.00133 2.09388 A24 2.05154 0.00008 0.00000 0.00148 0.00148 2.05302 A25 1.81000 0.00000 0.00000 -0.00154 -0.00154 1.80846 A26 1.70547 0.00007 0.00000 -0.00027 -0.00027 1.70520 A27 1.78550 0.00009 0.00000 0.00057 0.00057 1.78608 A28 2.05928 0.00002 0.00000 0.00025 0.00025 2.05953 A29 2.06481 -0.00016 0.00000 -0.00063 -0.00063 2.06419 A30 1.96255 0.00004 0.00000 0.00127 0.00127 1.96382 D1 2.85689 -0.00010 0.00000 -0.00035 -0.00035 2.85654 D2 -0.72606 -0.00002 0.00000 0.00412 0.00412 -0.72194 D3 0.39572 0.00003 0.00000 -0.00218 -0.00218 0.39354 D4 3.09595 0.00011 0.00000 0.00229 0.00229 3.09824 D5 -1.56533 -0.00001 0.00000 -0.00154 -0.00154 -1.56687 D6 1.13490 0.00008 0.00000 0.00293 0.00293 1.13783 D7 1.17787 -0.00011 0.00000 -0.00269 -0.00269 1.17518 D8 -2.98708 -0.00007 0.00000 -0.00299 -0.00299 -2.99008 D9 -0.97854 0.00002 0.00000 -0.00159 -0.00159 -0.98014 D10 -3.09678 -0.00002 0.00000 -0.00129 -0.00129 -3.09806 D11 -0.97854 0.00002 0.00000 -0.00159 -0.00159 -0.98014 D12 1.03000 0.00011 0.00000 -0.00019 -0.00019 1.02981 D13 -0.94036 -0.00016 0.00000 -0.00239 -0.00239 -0.94275 D14 1.17787 -0.00011 0.00000 -0.00269 -0.00269 1.17518 D15 -3.09678 -0.00002 0.00000 -0.00129 -0.00129 -3.09806 D16 0.72604 0.00001 0.00000 -0.00395 -0.00395 0.72208 D17 -3.09521 -0.00010 0.00000 -0.00297 -0.00297 -3.09818 D18 -1.13430 -0.00006 0.00000 -0.00353 -0.00353 -1.13783 D19 -2.85691 0.00008 0.00000 0.00051 0.00051 -2.85640 D20 -0.39498 -0.00002 0.00000 0.00150 0.00150 -0.39347 D21 1.56594 0.00002 0.00000 0.00094 0.00094 1.56687 D22 -1.17872 0.00012 0.00000 0.00326 0.00326 -1.17545 D23 3.09594 0.00003 0.00000 0.00192 0.00192 3.09786 D24 0.93953 0.00017 0.00000 0.00302 0.00302 0.94255 D25 2.98622 0.00007 0.00000 0.00351 0.00351 2.98973 D26 0.97769 -0.00002 0.00000 0.00217 0.00217 0.97986 D27 -1.17872 0.00012 0.00000 0.00326 0.00326 -1.17545 D28 0.97769 -0.00002 0.00000 0.00217 0.00217 0.97986 D29 -1.03084 -0.00010 0.00000 0.00082 0.00082 -1.03001 D30 3.09594 0.00003 0.00000 0.00192 0.00192 3.09786 D31 1.56594 0.00002 0.00000 0.00094 0.00094 1.56688 D32 -1.13430 -0.00006 0.00000 -0.00353 -0.00353 -1.13783 D33 -2.85691 0.00008 0.00000 0.00051 0.00051 -2.85640 D34 0.72604 0.00001 0.00000 -0.00396 -0.00396 0.72208 D35 -0.39498 -0.00002 0.00000 0.00150 0.00150 -0.39347 D36 -3.09521 -0.00010 0.00000 -0.00297 -0.00297 -3.09818 D37 1.13489 0.00008 0.00000 0.00294 0.00293 1.13783 D38 -0.72607 -0.00002 0.00000 0.00412 0.00412 -0.72194 D39 3.09595 0.00011 0.00000 0.00229 0.00229 3.09824 D40 -1.56533 -0.00001 0.00000 -0.00154 -0.00154 -1.56687 D41 2.85689 -0.00010 0.00000 -0.00035 -0.00035 2.85654 D42 0.39572 0.00003 0.00000 -0.00218 -0.00218 0.39354 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005438 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-3.978762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953339 -1.218546 -0.247005 2 1 0 -0.824750 -1.300195 -1.324916 3 1 0 -1.310208 -2.145190 0.202150 4 6 0 -1.429839 -0.000024 0.271122 5 1 0 -1.813548 -0.000059 1.292013 6 6 0 -0.953105 1.218497 -0.246822 7 1 0 -0.824623 1.300334 -1.324726 8 1 0 -1.309774 2.145115 0.202534 9 6 0 0.953091 1.218510 0.246821 10 1 0 0.824607 1.300346 1.324725 11 1 0 1.309750 2.145131 -0.202535 12 6 0 1.429842 -0.000006 -0.271121 13 1 0 1.813552 -0.000037 -1.292012 14 6 0 0.953356 -1.218534 0.247007 15 1 0 0.824767 -1.300184 1.324917 16 1 0 1.310238 -2.145173 -0.202148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088620 0.000000 3 H 1.089846 1.811524 0.000000 4 C 1.407233 2.145674 2.149606 0.000000 5 H 2.143187 3.084866 2.458199 1.090619 0.000000 6 C 2.437044 2.742731 3.412256 1.407244 2.143188 7 H 2.742774 2.600529 3.799840 2.145682 3.084853 8 H 3.412235 3.799804 4.290305 2.149591 2.458154 9 C 3.133302 3.460484 4.054503 2.676522 3.198692 10 H 3.460672 4.062486 4.205869 2.807770 2.941426 11 H 4.054365 4.205485 5.043293 3.511608 4.073145 12 C 2.676747 2.807874 3.511933 2.910637 3.600412 13 H 3.198827 2.941451 4.073338 3.600413 4.453430 14 C 1.969654 2.374715 2.446309 2.676746 3.198825 15 H 2.374714 3.121302 2.555927 2.807873 2.941448 16 H 2.446310 2.555929 2.651452 3.511934 4.073338 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 H 1.089841 1.811504 0.000000 9 C 1.969077 2.374178 2.445632 0.000000 10 H 2.374177 3.120824 2.555099 1.088614 0.000000 11 H 2.445633 2.555101 2.650658 1.089841 1.811504 12 C 2.676523 2.807771 3.511608 1.407245 2.145682 13 H 3.198693 2.941428 4.073145 2.143188 3.084853 14 C 3.133302 3.460672 4.054365 2.437044 2.742774 15 H 3.460484 4.062486 4.205484 2.742731 2.600530 16 H 4.054503 4.205869 5.043293 3.412256 3.799840 11 12 13 14 15 11 H 0.000000 12 C 2.149591 0.000000 13 H 2.458154 1.090619 0.000000 14 C 3.412235 1.407233 2.143187 0.000000 15 H 3.799805 2.145674 3.084866 1.088620 0.000000 16 H 4.290305 2.149606 2.458198 1.089846 1.811524 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 0.951432 1.218528 -0.254287 2 1 0 0.814607 1.300177 -1.331183 3 1 0 1.311731 2.145169 0.192127 4 6 0 1.431871 0.000003 0.260184 5 1 0 1.823373 0.000035 1.278111 6 6 0 0.951182 -1.218516 -0.254101 7 1 0 0.814463 -1.300352 -1.330990 8 1 0 1.311271 -2.145135 0.192516 9 6 0 -0.951184 -1.218515 0.254100 10 1 0 -0.814464 -1.300352 1.330990 11 1 0 -1.311274 -2.145134 -0.192516 12 6 0 -1.431872 0.000004 -0.260183 13 1 0 -1.823375 0.000037 -1.278110 14 6 0 -0.951431 1.218529 0.254287 15 1 0 -0.814605 1.300178 1.331183 16 1 0 -1.311730 2.145171 -0.192127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151929 4.0669097 2.4579402 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5942807222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982493 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066987 -0.000121964 -0.000048220 2 1 -0.000020728 0.000020790 0.000043045 3 1 -0.000026162 -0.000004819 -0.000021587 4 6 0.000008373 -0.000048505 0.000143419 5 1 0.000014194 -0.000001193 -0.000055059 6 6 0.000138134 0.000169865 -0.000064126 7 1 -0.000043427 -0.000021728 0.000032988 8 1 -0.000044094 0.000007557 -0.000029124 9 6 -0.000138038 0.000169814 0.000064106 10 1 0.000043433 -0.000021726 -0.000032975 11 1 0.000044035 0.000007565 0.000029132 12 6 -0.000008452 -0.000048499 -0.000143406 13 1 -0.000014209 -0.000001198 0.000055048 14 6 -0.000066912 -0.000121929 0.000048201 15 1 0.000020756 0.000020799 -0.000043031 16 1 0.000026111 -0.000004829 0.000021588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169865 RMS 0.000067733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153921 RMS 0.000036434 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02469 0.00810 0.00942 0.01675 0.02322 Eigenvalues --- 0.02358 0.03473 0.04294 0.05829 0.05879 Eigenvalues --- 0.06047 0.06274 0.06906 0.06954 0.07373 Eigenvalues --- 0.07596 0.08058 0.08079 0.08084 0.08928 Eigenvalues --- 0.09472 0.09542 0.11785 0.14330 0.14698 Eigenvalues --- 0.15284 0.17100 0.22097 0.36482 0.36482 Eigenvalues --- 0.36482 0.36483 0.36499 0.36620 0.36698 Eigenvalues --- 0.36698 0.36700 0.37159 0.43294 0.45888 Eigenvalues --- 0.47441 0.48900 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.61244 -0.60892 0.11206 0.11205 -0.10748 A18 D17 D36 D20 D35 1 -0.10747 0.09633 0.09633 0.08988 0.08987 RFO step: Lambda0=1.988324882D-08 Lambda=-8.22730215D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039439 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00004 0.00000 -0.00010 -0.00010 2.05709 R2 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R3 2.65929 0.00010 0.00000 0.00038 0.00038 2.65966 R4 3.72211 -0.00004 0.00000 -0.00223 -0.00223 3.71987 R5 2.06097 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R6 2.65931 0.00015 0.00000 0.00033 0.00033 2.65963 R7 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R8 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R9 3.72102 -0.00004 0.00000 -0.00083 -0.00083 3.72019 R10 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R11 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R12 2.65931 0.00015 0.00000 0.00033 0.00033 2.65963 R13 2.06097 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R14 2.65929 0.00010 0.00000 0.00038 0.00038 2.65966 R15 2.05719 -0.00004 0.00000 -0.00010 -0.00010 2.05709 R16 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 A1 1.96382 0.00000 0.00000 -0.00019 -0.00019 1.96362 A2 2.05953 -0.00002 0.00000 -0.00045 -0.00045 2.05908 A3 1.70520 0.00002 0.00000 0.00043 0.00043 1.70563 A4 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A5 1.78608 0.00002 0.00000 0.00049 0.00049 1.78657 A6 1.80846 -0.00002 0.00000 0.00004 0.00004 1.80850 A7 2.05302 -0.00001 0.00000 0.00010 0.00010 2.05312 A8 2.09388 0.00004 0.00000 -0.00002 -0.00002 2.09385 A9 2.05301 -0.00001 0.00000 0.00010 0.00010 2.05311 A10 2.05953 -0.00003 0.00000 -0.00044 -0.00044 2.05909 A11 2.06415 0.00001 0.00000 0.00008 0.00008 2.06424 A12 1.80872 -0.00003 0.00000 -0.00029 -0.00029 1.80844 A13 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 A14 1.70518 0.00004 0.00000 0.00045 0.00045 1.70563 A15 1.78590 0.00003 0.00000 0.00068 0.00068 1.78657 A16 1.70518 0.00004 0.00000 0.00045 0.00045 1.70563 A17 1.78590 0.00003 0.00000 0.00068 0.00068 1.78657 A18 1.80872 -0.00003 0.00000 -0.00029 -0.00029 1.80844 A19 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 A20 2.05953 -0.00003 0.00000 -0.00044 -0.00044 2.05909 A21 2.06415 0.00001 0.00000 0.00008 0.00008 2.06424 A22 2.05301 -0.00001 0.00000 0.00010 0.00010 2.05311 A23 2.09388 0.00004 0.00000 -0.00002 -0.00002 2.09385 A24 2.05302 -0.00001 0.00000 0.00010 0.00010 2.05312 A25 1.80846 -0.00002 0.00000 0.00004 0.00004 1.80850 A26 1.70520 0.00002 0.00000 0.00043 0.00043 1.70563 A27 1.78608 0.00002 0.00000 0.00049 0.00049 1.78657 A28 2.05953 -0.00002 0.00000 -0.00045 -0.00045 2.05908 A29 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A30 1.96382 0.00000 0.00000 -0.00019 -0.00019 1.96362 D1 2.85654 -0.00001 0.00000 -0.00054 -0.00054 2.85600 D2 -0.72194 0.00002 0.00000 -0.00008 -0.00008 -0.72202 D3 0.39354 0.00001 0.00000 0.00046 0.00046 0.39400 D4 3.09824 0.00004 0.00000 0.00092 0.00092 3.09916 D5 -1.56687 -0.00001 0.00000 -0.00019 -0.00019 -1.56706 D6 1.13783 0.00002 0.00000 0.00027 0.00027 1.13810 D7 1.17518 0.00000 0.00000 -0.00035 -0.00035 1.17483 D8 -2.99008 -0.00002 0.00000 -0.00066 -0.00066 -2.99074 D9 -0.98014 -0.00001 0.00000 -0.00061 -0.00061 -0.98075 D10 -3.09806 0.00001 0.00000 -0.00030 -0.00030 -3.09836 D11 -0.98014 -0.00001 0.00000 -0.00061 -0.00061 -0.98075 D12 1.02981 0.00000 0.00000 -0.00056 -0.00056 1.02924 D13 -0.94275 0.00002 0.00000 -0.00004 -0.00004 -0.94278 D14 1.17518 0.00000 0.00000 -0.00035 -0.00035 1.17483 D15 -3.09806 0.00001 0.00000 -0.00030 -0.00030 -3.09836 D16 0.72208 -0.00001 0.00000 -0.00007 -0.00007 0.72201 D17 -3.09818 -0.00005 0.00000 -0.00093 -0.00093 -3.09911 D18 -1.13783 -0.00003 0.00000 -0.00025 -0.00025 -1.13808 D19 -2.85640 0.00003 0.00000 0.00039 0.00039 -2.85601 D20 -0.39347 -0.00002 0.00000 -0.00047 -0.00047 -0.39395 D21 1.56687 0.00000 0.00000 0.00021 0.00021 1.56708 D22 -1.17545 0.00000 0.00000 0.00065 0.00065 -1.17480 D23 3.09786 -0.00001 0.00000 0.00052 0.00052 3.09838 D24 0.94255 -0.00002 0.00000 0.00025 0.00025 0.94280 D25 2.98973 0.00002 0.00000 0.00104 0.00104 2.99077 D26 0.97986 0.00001 0.00000 0.00091 0.00091 0.98077 D27 -1.17545 0.00000 0.00000 0.00065 0.00065 -1.17480 D28 0.97986 0.00001 0.00000 0.00091 0.00091 0.98077 D29 -1.03001 0.00000 0.00000 0.00079 0.00079 -1.02923 D30 3.09786 -0.00001 0.00000 0.00052 0.00052 3.09838 D31 1.56688 0.00000 0.00000 0.00021 0.00021 1.56708 D32 -1.13783 -0.00003 0.00000 -0.00025 -0.00025 -1.13808 D33 -2.85640 0.00003 0.00000 0.00039 0.00039 -2.85601 D34 0.72208 -0.00001 0.00000 -0.00007 -0.00007 0.72201 D35 -0.39347 -0.00002 0.00000 -0.00047 -0.00047 -0.39395 D36 -3.09818 -0.00005 0.00000 -0.00093 -0.00093 -3.09911 D37 1.13783 0.00002 0.00000 0.00027 0.00027 1.13810 D38 -0.72194 0.00002 0.00000 -0.00008 -0.00008 -0.72202 D39 3.09824 0.00004 0.00000 0.00092 0.00092 3.09916 D40 -1.56687 -0.00001 0.00000 -0.00019 -0.00019 -1.56706 D41 2.85654 -0.00001 0.00000 -0.00054 -0.00054 2.85600 D42 0.39354 0.00001 0.00000 0.00046 0.00046 0.39400 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-4.014103D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4072 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.9697 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0906 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0002 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0898 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9691 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4072 -DE/DX = 0.0002 ! ! R13 R(12,13) 1.0906 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.4072 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.0023 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.7007 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2692 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.3347 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6172 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6295 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9702 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6287 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.0026 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.2673 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6322 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5175 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.6994 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.3243 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.6994 -DE/DX = 0.0 ! ! A17 A(6,9,11) 102.3244 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6322 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.5175 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.0026 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2672 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6287 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9703 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6295 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6172 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.7007 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.3347 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.0024 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.2692 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5185 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6676 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.3643 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.548 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.516 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7752 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1928 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 67.3329 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -171.3189 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.1576 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.5059 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.1576 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.0036 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.0154 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 67.3329 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.5059 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 41.3722 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.5127 -DE/DX = -0.0001 ! ! D18 D(1,4,6,9) -65.1929 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -163.6596 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -22.5445 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 89.7753 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -67.3485 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.4943 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.0041 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 171.2988 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.1417 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -67.3485 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.1417 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -59.0155 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.4943 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 89.7754 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -65.1929 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -163.6596 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 41.3722 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -22.5444 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.5127 -DE/DX = -0.0001 ! ! D37 D(9,12,14,1) 65.1928 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -41.3643 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.516 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -89.7753 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6676 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953339 -1.218546 -0.247005 2 1 0 -0.824750 -1.300195 -1.324916 3 1 0 -1.310208 -2.145190 0.202150 4 6 0 -1.429839 -0.000024 0.271122 5 1 0 -1.813548 -0.000059 1.292013 6 6 0 -0.953105 1.218497 -0.246822 7 1 0 -0.824623 1.300334 -1.324726 8 1 0 -1.309774 2.145115 0.202534 9 6 0 0.953091 1.218510 0.246821 10 1 0 0.824607 1.300346 1.324725 11 1 0 1.309750 2.145131 -0.202535 12 6 0 1.429842 -0.000006 -0.271121 13 1 0 1.813552 -0.000037 -1.292012 14 6 0 0.953356 -1.218534 0.247007 15 1 0 0.824767 -1.300184 1.324917 16 1 0 1.310238 -2.145173 -0.202148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088620 0.000000 3 H 1.089846 1.811524 0.000000 4 C 1.407233 2.145674 2.149606 0.000000 5 H 2.143187 3.084866 2.458199 1.090619 0.000000 6 C 2.437044 2.742731 3.412256 1.407244 2.143188 7 H 2.742774 2.600529 3.799840 2.145682 3.084853 8 H 3.412235 3.799804 4.290305 2.149591 2.458154 9 C 3.133302 3.460484 4.054503 2.676522 3.198692 10 H 3.460672 4.062486 4.205869 2.807770 2.941426 11 H 4.054365 4.205485 5.043293 3.511608 4.073145 12 C 2.676747 2.807874 3.511933 2.910637 3.600412 13 H 3.198827 2.941451 4.073338 3.600413 4.453430 14 C 1.969654 2.374715 2.446309 2.676746 3.198825 15 H 2.374714 3.121302 2.555927 2.807873 2.941448 16 H 2.446310 2.555929 2.651452 3.511934 4.073338 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 H 1.089841 1.811504 0.000000 9 C 1.969077 2.374178 2.445632 0.000000 10 H 2.374177 3.120824 2.555099 1.088614 0.000000 11 H 2.445633 2.555101 2.650658 1.089841 1.811504 12 C 2.676523 2.807771 3.511608 1.407245 2.145682 13 H 3.198693 2.941428 4.073145 2.143188 3.084853 14 C 3.133302 3.460672 4.054365 2.437044 2.742774 15 H 3.460484 4.062486 4.205484 2.742731 2.600530 16 H 4.054503 4.205869 5.043293 3.412256 3.799840 11 12 13 14 15 11 H 0.000000 12 C 2.149591 0.000000 13 H 2.458154 1.090619 0.000000 14 C 3.412235 1.407233 2.143187 0.000000 15 H 3.799805 2.145674 3.084866 1.088620 0.000000 16 H 4.290305 2.149606 2.458198 1.089846 1.811524 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 0.951432 1.218528 -0.254287 2 1 0 0.814607 1.300177 -1.331183 3 1 0 1.311731 2.145169 0.192127 4 6 0 1.431871 0.000003 0.260184 5 1 0 1.823373 0.000035 1.278111 6 6 0 0.951182 -1.218516 -0.254101 7 1 0 0.814463 -1.300352 -1.330990 8 1 0 1.311271 -2.145135 0.192516 9 6 0 -0.951184 -1.218515 0.254100 10 1 0 -0.814464 -1.300352 1.330990 11 1 0 -1.311274 -2.145134 -0.192516 12 6 0 -1.431872 0.000004 -0.260183 13 1 0 -1.823375 0.000037 -1.278110 14 6 0 -0.951431 1.218529 0.254287 15 1 0 -0.814605 1.300178 1.331183 16 1 0 -1.311730 2.145171 -0.192127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151929 4.0669097 2.4579402 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54150 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40037 -0.37179 -0.36409 -0.35735 -0.34751 Alpha occ. eigenvalues -- -0.33450 -0.26377 -0.19372 Alpha virt. eigenvalues -- -0.01097 0.06304 0.10940 0.11172 0.13031 Alpha virt. eigenvalues -- 0.14645 0.15188 0.15430 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30433 0.31678 Alpha virt. eigenvalues -- 0.35247 0.35301 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52398 0.57494 0.57609 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74290 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80649 0.81039 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87816 0.90591 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94235 0.96058 0.97657 1.04841 1.16502 Alpha virt. eigenvalues -- 1.17987 1.22305 1.24387 1.37561 1.39614 Alpha virt. eigenvalues -- 1.40479 1.52918 1.56355 1.58510 1.71561 Alpha virt. eigenvalues -- 1.73418 1.74566 1.79999 1.80864 1.89180 Alpha virt. eigenvalues -- 1.95393 2.01538 2.03967 2.08457 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24262 2.24498 2.26349 2.27500 Alpha virt. eigenvalues -- 2.28635 2.29628 2.30972 2.47343 2.51682 Alpha virt. eigenvalues -- 2.58601 2.59396 2.76197 2.79188 2.81392 Alpha virt. eigenvalues -- 2.84765 4.14477 4.25335 4.26652 4.42122 Alpha virt. eigenvalues -- 4.42244 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092084 0.375362 0.359578 0.553069 -0.053276 -0.047627 2 H 0.375362 0.575534 -0.041721 -0.033088 0.005619 -0.008049 3 H 0.359578 -0.041721 0.577355 -0.028098 -0.007275 0.005480 4 C 0.553069 -0.033088 -0.028098 4.830495 0.377835 0.552943 5 H -0.053276 0.005619 -0.007275 0.377835 0.616997 -0.053283 6 C -0.047627 -0.008049 0.005480 0.552943 -0.053283 5.092109 7 H -0.008048 0.004804 -0.000121 -0.033079 0.005619 0.375362 8 H 0.005480 -0.000121 -0.000204 -0.028099 -0.007275 0.359584 9 C -0.021686 -0.000147 0.000565 -0.039929 -0.001118 0.148649 10 H -0.000147 0.000066 -0.000044 -0.007628 0.001521 -0.023344 11 H 0.000565 -0.000044 -0.000002 0.002164 -0.000048 -0.009409 12 C -0.039897 -0.007622 0.002160 -0.055017 -0.000544 -0.039928 13 H -0.001119 0.001521 -0.000048 -0.000544 0.000027 -0.001118 14 C 0.148447 -0.023311 -0.009378 -0.039897 -0.001119 -0.021686 15 H -0.023311 0.002400 -0.002085 -0.007623 0.001521 -0.000147 16 H -0.009378 -0.002085 -0.000779 0.002160 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008048 0.005480 -0.021686 -0.000147 0.000565 -0.039897 2 H 0.004804 -0.000121 -0.000147 0.000066 -0.000044 -0.007622 3 H -0.000121 -0.000204 0.000565 -0.000044 -0.000002 0.002160 4 C -0.033079 -0.028099 -0.039929 -0.007628 0.002164 -0.055017 5 H 0.005619 -0.007275 -0.001118 0.001521 -0.000048 -0.000544 6 C 0.375362 0.359584 0.148649 -0.023344 -0.009409 -0.039928 7 H 0.575544 -0.041713 -0.023344 0.002405 -0.002091 -0.007628 8 H -0.041713 0.577369 -0.009409 -0.002091 -0.000780 0.002164 9 C -0.023344 -0.009409 5.092109 0.375362 0.359584 0.552943 10 H 0.002405 -0.002091 0.375362 0.575544 -0.041713 -0.033079 11 H -0.002091 -0.000780 0.359584 -0.041713 0.577369 -0.028099 12 C -0.007628 0.002164 0.552943 -0.033079 -0.028099 4.830495 13 H 0.001521 -0.000048 -0.053283 0.005619 -0.007275 0.377835 14 C -0.000147 0.000565 -0.047627 -0.008048 0.005480 0.553069 15 H 0.000066 -0.000044 -0.008049 0.004804 -0.000121 -0.033088 16 H -0.000044 -0.000002 0.005480 -0.000121 -0.000204 -0.028098 13 14 15 16 1 C -0.001119 0.148447 -0.023311 -0.009378 2 H 0.001521 -0.023311 0.002400 -0.002085 3 H -0.000048 -0.009378 -0.002085 -0.000779 4 C -0.000544 -0.039897 -0.007623 0.002160 5 H 0.000027 -0.001119 0.001521 -0.000048 6 C -0.001118 -0.021686 -0.000147 0.000565 7 H 0.001521 -0.000147 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053283 -0.047627 -0.008049 0.005480 10 H 0.005619 -0.008048 0.004804 -0.000121 11 H -0.007275 0.005480 -0.000121 -0.000204 12 C 0.377835 0.553069 -0.033088 -0.028098 13 H 0.616997 -0.053276 0.005619 -0.007275 14 C -0.053276 5.092084 0.375362 0.359578 15 H 0.005619 0.375362 0.575534 -0.041722 16 H -0.007275 0.359578 -0.041722 0.577355 Mulliken charges: 1 1 C -0.330096 2 H 0.150884 3 H 0.144616 4 C -0.045667 5 H 0.114846 6 C -0.330100 7 H 0.150893 8 H 0.144624 9 C -0.330100 10 H 0.150893 11 H 0.144624 12 C -0.045666 13 H 0.114846 14 C -0.330096 15 H 0.150884 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034596 4 C 0.069179 6 C -0.034583 9 C -0.034583 12 C 0.069179 14 C -0.034597 Electronic spatial extent (au): = 571.2677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3994 YY= -35.5126 ZZ= -36.3812 XY= 0.0000 XZ= 1.6734 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5851 ZZ= 1.7165 XY= 0.0000 XZ= 1.6734 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0021 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3567 YYYY= -319.7954 ZZZZ= -91.2932 XXXY= 0.0000 XXXZ= 10.2210 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4187 ZZZY= 0.0000 XXYY= -111.4825 XXZZ= -73.1648 YYZZ= -70.6112 XXYZ= 0.0000 YYXZ= 3.3263 ZZXY= 0.0000 N-N= 2.305942807222D+02 E-N=-1.003324068901D+03 KE= 2.321958684412D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP84|FTS|RB3LYP|6-31G(d)|C6H10|BN711|24-Oc t-2013|0||# opt=(ts,modredundant) freq rb3lyp/6-31g(d) scrf=check gues s=tcheck geom=connectivity||frozen coordinate method optimisation||0,1 |C,-0.9533390157,-1.2185463933,-0.2470054988|H,-0.8247498382,-1.300194 7654,-1.3249163105|H,-1.3102083056,-2.1451900467,0.2021502821|C,-1.429 8394314,-0.0000241096,0.2711221999|H,-1.8135483733,-0.0000587022,1.292 0129667|C,-0.9531045671,1.2184973778,-0.2468220671|H,-0.8246225048,1.3 003344128,-1.3247255215|H,-1.3097744615,2.1451148522,0.2025338542|C,0. 9530909566,1.2185098139,0.246821335|H,0.8246072453,1.3003463822,1.3247 246067|H,1.309750088,2.1451311554,-0.2025352412|C,1.4298418184,-0.0000 061127,-0.2711214176|H,1.8135522562,-0.0000365531,-1.2920115957|C,0.95 33563979,-1.2185341767,0.2470065602|H,0.8247672815,-1.3001838041,1.324 9172625|H,1.3102384537,-2.1451733307,-0.202148415||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.5569825|RMSD=9.058e-009|RMSF=6.773e-005|Dipole =0.0000004,0.0001209,-0.0000001|Quadrupole=-3.2169067,1.9219732,1.2949 335,-0.000033,-1.2097956,-0.0000081|PG=C01 [X(C6H10)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 23:44:35 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" ------------------------------------- frozen coordinate method optimisation ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9533390157,-1.2185463933,-0.2470054988 H,0,-0.8247498382,-1.3001947654,-1.3249163105 H,0,-1.3102083056,-2.1451900467,0.2021502821 C,0,-1.4298394314,-0.0000241096,0.2711221999 H,0,-1.8135483733,-0.0000587022,1.2920129667 C,0,-0.9531045671,1.2184973778,-0.2468220671 H,0,-0.8246225048,1.3003344128,-1.3247255215 H,0,-1.3097744615,2.1451148522,0.2025338542 C,0,0.9530909566,1.2185098139,0.246821335 H,0,0.8246072453,1.3003463822,1.3247246067 H,0,1.309750088,2.1451311554,-0.2025352412 C,0,1.4298418184,-0.0000061127,-0.2711214176 H,0,1.8135522562,-0.0000365531,-1.2920115957 C,0,0.9533563979,-1.2185341767,0.2470065602 H,0,0.8247672815,-1.3001838041,1.3249172625 H,0,1.3102384537,-2.1451733307,-0.202148415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9697 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.9691 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4072 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5185 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.0023 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.7007 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2692 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.3347 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.6172 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6295 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9702 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6287 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.0026 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.2673 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.6322 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5175 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 97.6994 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 102.3243 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 97.6994 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 102.3244 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.6322 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.5175 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.0026 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.2672 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6287 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9703 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6295 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.6172 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 97.7007 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.3347 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.0024 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.2692 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5185 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.6676 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -41.3643 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 22.548 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.516 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -89.7752 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 65.1928 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 67.3329 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -171.3189 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -56.1576 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.5059 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -56.1576 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 59.0036 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.0154 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 67.3329 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.5059 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 41.3722 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.5127 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -65.1929 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -163.6596 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -22.5445 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 89.7753 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -67.3485 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.4943 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.0041 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 171.2988 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 56.1417 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -67.3485 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 56.1417 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -59.0155 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.4943 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 89.7754 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -65.1929 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -163.6596 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 41.3722 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -22.5444 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.5127 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 65.1928 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -41.3643 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.516 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -89.7753 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 163.6676 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 22.548 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 -0.953339 -1.218546 -0.247005 2 1 0 -0.824750 -1.300195 -1.324916 3 1 0 -1.310208 -2.145190 0.202150 4 6 0 -1.429839 -0.000024 0.271122 5 1 0 -1.813548 -0.000059 1.292013 6 6 0 -0.953105 1.218497 -0.246822 7 1 0 -0.824623 1.300334 -1.324726 8 1 0 -1.309774 2.145115 0.202534 9 6 0 0.953091 1.218510 0.246821 10 1 0 0.824607 1.300346 1.324725 11 1 0 1.309750 2.145131 -0.202535 12 6 0 1.429842 -0.000006 -0.271121 13 1 0 1.813552 -0.000037 -1.292012 14 6 0 0.953356 -1.218534 0.247007 15 1 0 0.824767 -1.300184 1.324917 16 1 0 1.310238 -2.145173 -0.202148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088620 0.000000 3 H 1.089846 1.811524 0.000000 4 C 1.407233 2.145674 2.149606 0.000000 5 H 2.143187 3.084866 2.458199 1.090619 0.000000 6 C 2.437044 2.742731 3.412256 1.407244 2.143188 7 H 2.742774 2.600529 3.799840 2.145682 3.084853 8 H 3.412235 3.799804 4.290305 2.149591 2.458154 9 C 3.133302 3.460484 4.054503 2.676522 3.198692 10 H 3.460672 4.062486 4.205869 2.807770 2.941426 11 H 4.054365 4.205485 5.043293 3.511608 4.073145 12 C 2.676747 2.807874 3.511933 2.910637 3.600412 13 H 3.198827 2.941451 4.073338 3.600413 4.453430 14 C 1.969654 2.374715 2.446309 2.676746 3.198825 15 H 2.374714 3.121302 2.555927 2.807873 2.941448 16 H 2.446310 2.555929 2.651452 3.511934 4.073338 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 H 1.089841 1.811504 0.000000 9 C 1.969077 2.374178 2.445632 0.000000 10 H 2.374177 3.120824 2.555099 1.088614 0.000000 11 H 2.445633 2.555101 2.650658 1.089841 1.811504 12 C 2.676523 2.807771 3.511608 1.407245 2.145682 13 H 3.198693 2.941428 4.073145 2.143188 3.084853 14 C 3.133302 3.460672 4.054365 2.437044 2.742774 15 H 3.460484 4.062486 4.205484 2.742731 2.600530 16 H 4.054503 4.205869 5.043293 3.412256 3.799840 11 12 13 14 15 11 H 0.000000 12 C 2.149591 0.000000 13 H 2.458154 1.090619 0.000000 14 C 3.412235 1.407233 2.143187 0.000000 15 H 3.799805 2.145674 3.084866 1.088620 0.000000 16 H 4.290305 2.149606 2.458198 1.089846 1.811524 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 0.951432 1.218528 -0.254287 2 1 0 0.814607 1.300177 -1.331183 3 1 0 1.311731 2.145169 0.192127 4 6 0 1.431871 0.000003 0.260184 5 1 0 1.823373 0.000035 1.278111 6 6 0 0.951182 -1.218516 -0.254101 7 1 0 0.814463 -1.300352 -1.330990 8 1 0 1.311271 -2.145135 0.192516 9 6 0 -0.951184 -1.218515 0.254100 10 1 0 -0.814464 -1.300352 1.330990 11 1 0 -1.311274 -2.145134 -0.192516 12 6 0 -1.431872 0.000004 -0.260183 13 1 0 -1.823375 0.000037 -1.278110 14 6 0 -0.951431 1.218529 0.254287 15 1 0 -0.814605 1.300178 1.331183 16 1 0 -1.311730 2.145171 -0.192127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151929 4.0669097 2.4579402 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5942807222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711FROZENMETHOD_DERI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982493 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 8.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D+01 8.89D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-04 2.59D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 7.18D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54150 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40037 -0.37179 -0.36409 -0.35735 -0.34751 Alpha occ. eigenvalues -- -0.33450 -0.26377 -0.19372 Alpha virt. eigenvalues -- -0.01097 0.06304 0.10940 0.11172 0.13031 Alpha virt. eigenvalues -- 0.14645 0.15188 0.15430 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30433 0.31678 Alpha virt. eigenvalues -- 0.35247 0.35301 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52398 0.57494 0.57609 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74290 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80649 0.81039 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87816 0.90591 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94235 0.96058 0.97657 1.04841 1.16502 Alpha virt. eigenvalues -- 1.17987 1.22305 1.24387 1.37561 1.39614 Alpha virt. eigenvalues -- 1.40479 1.52918 1.56355 1.58510 1.71561 Alpha virt. eigenvalues -- 1.73418 1.74566 1.79999 1.80864 1.89180 Alpha virt. eigenvalues -- 1.95393 2.01538 2.03967 2.08457 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24262 2.24498 2.26349 2.27500 Alpha virt. eigenvalues -- 2.28635 2.29628 2.30972 2.47343 2.51682 Alpha virt. eigenvalues -- 2.58601 2.59396 2.76197 2.79188 2.81392 Alpha virt. eigenvalues -- 2.84765 4.14477 4.25335 4.26652 4.42122 Alpha virt. eigenvalues -- 4.42244 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092084 0.375362 0.359578 0.553069 -0.053276 -0.047627 2 H 0.375362 0.575534 -0.041721 -0.033088 0.005619 -0.008049 3 H 0.359578 -0.041721 0.577355 -0.028098 -0.007275 0.005480 4 C 0.553069 -0.033088 -0.028098 4.830495 0.377835 0.552943 5 H -0.053276 0.005619 -0.007275 0.377835 0.616997 -0.053283 6 C -0.047627 -0.008049 0.005480 0.552943 -0.053283 5.092109 7 H -0.008048 0.004804 -0.000121 -0.033079 0.005619 0.375362 8 H 0.005480 -0.000121 -0.000204 -0.028099 -0.007275 0.359584 9 C -0.021686 -0.000147 0.000565 -0.039929 -0.001118 0.148649 10 H -0.000147 0.000066 -0.000044 -0.007628 0.001521 -0.023344 11 H 0.000565 -0.000044 -0.000002 0.002164 -0.000048 -0.009409 12 C -0.039897 -0.007622 0.002160 -0.055017 -0.000544 -0.039928 13 H -0.001119 0.001521 -0.000048 -0.000544 0.000027 -0.001118 14 C 0.148447 -0.023311 -0.009378 -0.039897 -0.001119 -0.021686 15 H -0.023311 0.002400 -0.002085 -0.007623 0.001521 -0.000147 16 H -0.009378 -0.002085 -0.000779 0.002160 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008048 0.005480 -0.021686 -0.000147 0.000565 -0.039897 2 H 0.004804 -0.000121 -0.000147 0.000066 -0.000044 -0.007622 3 H -0.000121 -0.000204 0.000565 -0.000044 -0.000002 0.002160 4 C -0.033079 -0.028099 -0.039929 -0.007628 0.002164 -0.055017 5 H 0.005619 -0.007275 -0.001118 0.001521 -0.000048 -0.000544 6 C 0.375362 0.359584 0.148649 -0.023344 -0.009409 -0.039928 7 H 0.575544 -0.041713 -0.023344 0.002405 -0.002091 -0.007628 8 H -0.041713 0.577369 -0.009409 -0.002091 -0.000780 0.002164 9 C -0.023344 -0.009409 5.092109 0.375362 0.359584 0.552943 10 H 0.002405 -0.002091 0.375362 0.575544 -0.041713 -0.033079 11 H -0.002091 -0.000780 0.359584 -0.041713 0.577369 -0.028099 12 C -0.007628 0.002164 0.552943 -0.033079 -0.028099 4.830495 13 H 0.001521 -0.000048 -0.053283 0.005619 -0.007275 0.377835 14 C -0.000147 0.000565 -0.047627 -0.008048 0.005480 0.553069 15 H 0.000066 -0.000044 -0.008049 0.004804 -0.000121 -0.033088 16 H -0.000044 -0.000002 0.005480 -0.000121 -0.000204 -0.028098 13 14 15 16 1 C -0.001119 0.148447 -0.023311 -0.009378 2 H 0.001521 -0.023311 0.002400 -0.002085 3 H -0.000048 -0.009378 -0.002085 -0.000779 4 C -0.000544 -0.039897 -0.007623 0.002160 5 H 0.000027 -0.001119 0.001521 -0.000048 6 C -0.001118 -0.021686 -0.000147 0.000565 7 H 0.001521 -0.000147 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053283 -0.047627 -0.008049 0.005480 10 H 0.005619 -0.008048 0.004804 -0.000121 11 H -0.007275 0.005480 -0.000121 -0.000204 12 C 0.377835 0.553069 -0.033088 -0.028098 13 H 0.616997 -0.053276 0.005619 -0.007275 14 C -0.053276 5.092084 0.375362 0.359578 15 H 0.005619 0.375362 0.575534 -0.041722 16 H -0.007275 0.359578 -0.041722 0.577355 Mulliken charges: 1 1 C -0.330096 2 H 0.150884 3 H 0.144616 4 C -0.045666 5 H 0.114846 6 C -0.330100 7 H 0.150893 8 H 0.144624 9 C -0.330100 10 H 0.150893 11 H 0.144624 12 C -0.045667 13 H 0.114846 14 C -0.330096 15 H 0.150884 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034597 4 C 0.069180 6 C -0.034583 9 C -0.034583 12 C 0.069179 14 C -0.034597 APT charges: 1 1 C 0.125982 2 H -0.029195 3 H -0.001834 4 C -0.199049 5 H 0.009167 6 C 0.125999 7 H -0.029198 8 H -0.001871 9 C 0.125999 10 H -0.029198 11 H -0.001871 12 C -0.199050 13 H 0.009167 14 C 0.125982 15 H -0.029195 16 H -0.001834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094953 4 C -0.189883 6 C 0.094930 9 C 0.094930 12 C -0.189883 14 C 0.094953 Electronic spatial extent (au): = 571.2677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3994 YY= -35.5126 ZZ= -36.3812 XY= 0.0000 XZ= 1.6734 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5851 ZZ= 1.7165 XY= 0.0000 XZ= 1.6734 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0021 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3567 YYYY= -319.7954 ZZZZ= -91.2932 XXXY= 0.0000 XXXZ= 10.2210 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4187 ZZZY= 0.0000 XXYY= -111.4825 XXZZ= -73.1648 YYZZ= -70.6112 XXYZ= 0.0000 YYXZ= 3.3263 ZZXY= 0.0000 N-N= 2.305942807222D+02 E-N=-1.003324068419D+03 KE= 2.321958681584D+02 Exact polarizability: 72.835 0.000 75.931 6.005 0.000 53.242 Approx polarizability: 136.374 0.000 119.685 14.449 0.000 78.988 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6316 -0.0001 0.0009 0.0010 21.0579 28.1299 Low frequencies --- 39.4212 194.2351 267.4007 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4917657 1.9413913 0.4002057 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6316 194.2351 267.3689 Red. masses -- 10.4747 2.1461 7.9608 Frc consts -- 1.9745 0.0477 0.3353 IR Inten -- 0.0786 0.8648 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 11 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 16 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.8041 387.4059 439.4055 Red. masses -- 1.9562 4.2995 1.7824 Frc consts -- 0.1628 0.3802 0.2028 IR Inten -- 3.3404 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.04 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.04 -0.27 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.04 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.04 0.27 7 8 9 A A A Frequencies -- 486.6964 517.8912 780.5171 Red. masses -- 1.5381 2.7556 1.3916 Frc consts -- 0.2147 0.4354 0.4995 IR Inten -- 1.2511 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.01 -0.04 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 3 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 4 6 -0.10 0.00 -0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 -0.38 0.00 0.08 0.58 0.00 -0.11 -0.46 0.00 0.17 6 6 0.05 -0.06 -0.01 -0.04 0.06 0.08 0.00 0.03 -0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 -0.27 0.02 0.16 9 6 0.05 0.06 -0.01 0.04 0.06 -0.08 0.00 0.03 0.02 10 1 0.20 0.26 -0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 11 1 0.00 -0.03 0.23 0.05 -0.01 0.04 0.27 0.02 -0.16 12 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 -0.38 0.00 0.08 -0.58 0.00 0.11 0.46 0.00 -0.17 14 6 0.05 -0.06 -0.01 0.04 -0.06 -0.08 0.00 -0.03 0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 10 11 12 A A A Frequencies -- 791.5225 828.4149 882.3630 Red. masses -- 1.7436 1.1721 1.1195 Frc consts -- 0.6436 0.4739 0.5136 IR Inten -- 166.8948 0.0006 30.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 3 1 0.33 -0.02 -0.11 0.19 0.12 -0.27 -0.40 0.00 0.22 4 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 1 0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 0.16 0.00 6 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 7 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 8 1 0.33 0.02 -0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 9 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 11 1 0.33 -0.02 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 12 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 1 0.40 0.00 -0.19 0.00 0.07 0.00 0.00 0.16 0.00 14 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 15 1 -0.11 0.04 0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 16 1 0.33 0.02 -0.11 0.19 -0.12 -0.27 0.40 0.00 -0.22 13 14 15 A A A Frequencies -- 940.3100 989.1448 990.3950 Red. masses -- 1.2577 1.6788 1.1776 Frc consts -- 0.6552 0.9678 0.6806 IR Inten -- 1.0303 0.0000 19.2548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 3 1 0.19 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 6 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.24 -0.07 -0.05 8 1 -0.19 -0.19 -0.16 -0.25 0.14 0.27 -0.19 0.07 0.18 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.24 0.07 -0.05 11 1 0.19 -0.19 0.16 0.25 0.14 -0.27 -0.19 -0.07 0.18 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.0345 1036.9296 1053.1887 Red. masses -- 1.0377 1.6500 1.2846 Frc consts -- 0.6139 1.0453 0.8395 IR Inten -- 0.0001 0.2336 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.00 2 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 3 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.00 7 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 8 1 0.27 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 0.00 10 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 11 1 0.27 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 0.00 15 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 16 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 19 20 21 A A A Frequencies -- 1055.2672 1126.4638 1127.0918 Red. masses -- 1.0482 1.2299 1.2083 Frc consts -- 0.6877 0.9195 0.9043 IR Inten -- 1.4519 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.04 2 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 3 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 6 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.04 7 1 -0.40 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 8 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 9 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.04 10 1 0.40 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 11 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.04 15 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 16 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 22 23 24 A A A Frequencies -- 1160.1856 1260.4121 1271.7783 Red. masses -- 1.3819 1.4093 1.8674 Frc consts -- 1.0959 1.3191 1.7795 IR Inten -- 0.5246 1.4848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 3 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 11 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 12 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.4556 1301.6836 1439.8478 Red. masses -- 1.2878 2.0185 1.4071 Frc consts -- 1.2773 2.0151 1.7187 IR Inten -- 0.0001 1.7082 0.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 11 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5975 1549.6418 1550.6130 Red. masses -- 1.2261 1.2611 1.2380 Frc consts -- 1.5666 1.7843 1.7537 IR Inten -- 0.0000 7.2418 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 3 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 6 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 7 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 8 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 11 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.3774 1610.2669 3127.9610 Red. masses -- 1.6200 2.9509 1.0583 Frc consts -- 2.3121 4.5082 6.1010 IR Inten -- 0.0017 0.0000 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.35 3 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 7 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 8 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 11 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 15 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.35 16 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9652 3132.1450 3132.5718 Red. masses -- 1.0587 1.0573 1.0606 Frc consts -- 6.1068 6.1114 6.1320 IR Inten -- 25.5383 52.4644 0.0268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 2 1 0.05 -0.01 0.29 -0.05 0.02 -0.36 -0.04 0.01 -0.27 3 1 -0.12 -0.31 -0.16 0.12 0.30 0.15 0.11 0.28 0.14 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 5 1 0.08 0.00 0.21 0.00 0.00 -0.01 -0.11 0.00 -0.29 6 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.29 8 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.30 0.15 9 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.29 11 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.30 -0.15 12 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.08 0.00 0.21 0.00 0.00 0.01 0.11 0.00 0.29 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.05 0.01 0.29 0.05 0.02 0.36 0.04 0.01 0.27 16 1 -0.12 0.31 -0.16 -0.12 0.30 -0.15 -0.11 0.28 -0.14 37 38 39 A A A Frequencies -- 3143.0001 3144.3422 3196.5811 Red. masses -- 1.0884 1.0856 1.1149 Frc consts -- 6.3346 6.3239 6.7119 IR Inten -- 21.8902 0.0000 11.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.03 0.01 -0.19 -0.03 0.02 -0.23 0.05 -0.03 0.34 3 1 0.01 0.04 0.02 0.03 0.08 0.04 0.12 0.31 0.15 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.22 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 -0.05 -0.03 -0.34 8 1 0.01 -0.04 0.02 0.03 -0.08 0.04 -0.12 0.31 -0.15 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.03 0.01 -0.19 0.03 -0.02 0.23 0.05 -0.03 0.34 11 1 0.01 0.04 0.02 -0.03 -0.08 -0.04 0.12 0.31 0.15 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.22 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.23 -0.05 -0.03 -0.34 16 1 0.01 -0.04 0.02 -0.03 0.08 -0.04 -0.12 0.31 -0.15 40 41 42 A A A Frequencies -- 3199.8528 3200.6872 3202.8653 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7228 6.7238 6.7217 IR Inten -- 0.0000 0.0014 61.6417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.33 -0.05 0.03 -0.36 -0.05 0.03 -0.34 3 1 0.11 0.30 0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.29 -0.14 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 11 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.29 -0.14 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.33 -0.05 -0.03 -0.36 -0.05 -0.03 -0.34 16 1 -0.11 0.30 -0.14 -0.11 0.30 -0.14 -0.11 0.28 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.70412 443.76230 734.24942 X 0.99990 0.00000 0.01412 Y 0.00000 1.00000 0.00000 Z -0.01412 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19518 0.11796 Rotational constants (GHZ): 4.51519 4.06691 2.45794 1 imaginary frequencies ignored. Zero-point vibrational energy 372949.5 (Joules/Mol) 89.13706 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.46 384.68 540.70 557.39 632.21 (Kelvin) 700.25 745.13 1122.99 1138.82 1191.90 1269.52 1352.89 1423.16 1424.96 1441.70 1491.91 1515.30 1518.29 1620.73 1621.63 1669.25 1813.45 1829.80 1866.75 1872.83 2071.62 2118.74 2229.59 2230.98 2239.28 2316.81 4500.43 4501.88 4506.45 4507.07 4522.07 4524.00 4599.16 4603.87 4605.07 4608.20 Zero-point correction= 0.142049 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113161 Sum of electronic and zero-point Energies= -234.414934 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.283 75.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.368 Vibrational 91.076 17.322 9.755 Vibration 1 0.635 1.848 2.187 Vibration 2 0.672 1.733 1.613 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.384 0.828 Vibration 6 0.843 1.280 0.692 Vibration 7 0.873 1.210 0.615 Q Log10(Q) Ln(Q) Total Bot 0.890595D-52 -52.050320 -119.850290 Total V=0 0.193875D+14 13.287522 30.595649 Vib (Bot) 0.235869D-64 -64.627330 -148.809926 Vib (Bot) 1 0.102880D+01 0.012331 0.028393 Vib (Bot) 2 0.723793D+00 -0.140386 -0.323250 Vib (Bot) 3 0.482523D+00 -0.316482 -0.728726 Vib (Bot) 4 0.464277D+00 -0.333223 -0.767274 Vib (Bot) 5 0.393607D+00 -0.404938 -0.932403 Vib (Bot) 6 0.341657D+00 -0.466409 -1.073947 Vib (Bot) 7 0.312277D+00 -0.505459 -1.163863 Vib (V=0) 0.513466D+01 0.710512 1.636013 Vib (V=0) 1 0.164387D+01 0.215866 0.497051 Vib (V=0) 2 0.137970D+01 0.139785 0.321868 Vib (V=0) 3 0.119486D+01 0.077317 0.178028 Vib (V=0) 4 0.118231D+01 0.072733 0.167474 Vib (V=0) 5 0.113634D+01 0.055508 0.127811 Vib (V=0) 6 0.110558D+01 0.043591 0.100372 Vib (V=0) 7 0.108951D+01 0.037230 0.085724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129185D+06 5.111213 11.769002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066939 -0.000121925 -0.000048210 2 1 -0.000020721 0.000020786 0.000043046 3 1 -0.000026158 -0.000004817 -0.000021590 4 6 0.000008409 -0.000048525 0.000143421 5 1 0.000014200 -0.000001193 -0.000055075 6 6 0.000138122 0.000169848 -0.000064115 7 1 -0.000043426 -0.000021724 0.000032987 8 1 -0.000044092 0.000007553 -0.000029129 9 6 -0.000138084 0.000169855 0.000064119 10 1 0.000043439 -0.000021727 -0.000032976 11 1 0.000044038 0.000007564 0.000029129 12 6 -0.000008410 -0.000048520 -0.000143411 13 1 -0.000014206 -0.000001198 0.000055039 14 6 -0.000066922 -0.000121947 0.000048215 15 1 0.000020757 0.000020801 -0.000043033 16 1 0.000026112 -0.000004829 0.000021582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169855 RMS 0.000067735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153942 RMS 0.000036434 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 --- -0.03985 0.00454 0.00758 0.00944 0.01138 Eigenvalues --- 0.01542 0.02424 0.02543 0.03861 0.04033 Eigenvalues --- 0.04290 0.04563 0.05223 0.05361 0.05458 Eigenvalues --- 0.05727 0.05789 0.05827 0.06035 0.07177 Eigenvalues --- 0.07364 0.07572 0.08814 0.10563 0.11490 Eigenvalues --- 0.13860 0.15118 0.15259 0.34273 0.34793 Eigenvalues --- 0.34937 0.35059 0.35142 0.35234 0.35280 Eigenvalues --- 0.35530 0.35583 0.35688 0.35889 0.41790 Eigenvalues --- 0.45120 0.47144 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R6 1 -0.56445 0.56406 0.11320 0.11320 -0.11320 R12 D17 D36 D4 D39 1 -0.11320 0.10877 0.10877 0.10864 0.10864 Angle between quadratic step and forces= 64.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051728 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R2 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R3 2.65929 0.00010 0.00000 0.00054 0.00054 2.65983 R4 3.72211 -0.00004 0.00000 -0.00389 -0.00389 3.71822 R5 2.06097 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R6 2.65931 0.00015 0.00000 0.00052 0.00052 2.65983 R7 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R8 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R9 3.72102 -0.00004 0.00000 -0.00280 -0.00280 3.71822 R10 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R11 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R12 2.65931 0.00015 0.00000 0.00052 0.00052 2.65983 R13 2.06097 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R14 2.65929 0.00010 0.00000 0.00054 0.00054 2.65983 R15 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R16 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 A1 1.96382 0.00000 0.00000 -0.00040 -0.00040 1.96342 A2 2.05953 -0.00002 0.00000 -0.00065 -0.00065 2.05888 A3 1.70520 0.00002 0.00000 0.00086 0.00086 1.70606 A4 2.06419 0.00001 0.00000 -0.00028 -0.00028 2.06390 A5 1.78608 0.00002 0.00000 0.00095 0.00095 1.78702 A6 1.80846 -0.00002 0.00000 0.00028 0.00028 1.80874 A7 2.05302 -0.00001 0.00000 0.00012 0.00012 2.05314 A8 2.09388 0.00004 0.00000 -0.00032 -0.00032 2.09356 A9 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A10 2.05953 -0.00003 0.00000 -0.00066 -0.00066 2.05887 A11 2.06415 0.00001 0.00000 -0.00025 -0.00025 2.06390 A12 1.80872 -0.00003 0.00000 0.00002 0.00002 1.80874 A13 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 A14 1.70518 0.00004 0.00000 0.00088 0.00088 1.70606 A15 1.78590 0.00003 0.00000 0.00113 0.00113 1.78702 A16 1.70518 0.00004 0.00000 0.00088 0.00089 1.70606 A17 1.78590 0.00003 0.00000 0.00113 0.00113 1.78702 A18 1.80872 -0.00003 0.00000 0.00002 0.00002 1.80874 A19 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 A20 2.05953 -0.00003 0.00000 -0.00066 -0.00066 2.05887 A21 2.06415 0.00001 0.00000 -0.00025 -0.00025 2.06390 A22 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A23 2.09388 0.00004 0.00000 -0.00032 -0.00032 2.09356 A24 2.05302 -0.00001 0.00000 0.00012 0.00012 2.05314 A25 1.80846 -0.00002 0.00000 0.00028 0.00028 1.80874 A26 1.70520 0.00002 0.00000 0.00086 0.00086 1.70606 A27 1.78608 0.00002 0.00000 0.00095 0.00095 1.78702 A28 2.05953 -0.00002 0.00000 -0.00065 -0.00065 2.05888 A29 2.06419 0.00001 0.00000 -0.00028 -0.00028 2.06390 A30 1.96382 0.00000 0.00000 -0.00040 -0.00040 1.96342 D1 2.85654 -0.00001 0.00000 -0.00095 -0.00095 2.85559 D2 -0.72194 0.00002 0.00000 -0.00108 -0.00108 -0.72303 D3 0.39354 0.00001 0.00000 0.00122 0.00122 0.39476 D4 3.09824 0.00004 0.00000 0.00109 0.00109 3.09933 D5 -1.56687 -0.00001 0.00000 0.00000 0.00000 -1.56688 D6 1.13783 0.00002 0.00000 -0.00014 -0.00014 1.13769 D7 1.17518 0.00000 0.00000 -0.00042 -0.00042 1.17476 D8 -2.99008 -0.00002 0.00000 -0.00072 -0.00072 -2.99080 D9 -0.98014 -0.00001 0.00000 -0.00063 -0.00063 -0.98077 D10 -3.09806 0.00001 0.00000 -0.00033 -0.00033 -3.09840 D11 -0.98014 -0.00001 0.00000 -0.00063 -0.00063 -0.98077 D12 1.02981 0.00000 0.00000 -0.00055 -0.00055 1.02926 D13 -0.94275 0.00002 0.00000 -0.00012 -0.00012 -0.94286 D14 1.17518 0.00000 0.00000 -0.00042 -0.00042 1.17476 D15 -3.09806 0.00001 0.00000 -0.00033 -0.00033 -3.09840 D16 0.72208 -0.00001 0.00000 0.00095 0.00095 0.72303 D17 -3.09818 -0.00005 0.00000 -0.00115 -0.00115 -3.09933 D18 -1.13783 -0.00003 0.00000 0.00014 0.00014 -1.13769 D19 -2.85640 0.00003 0.00000 0.00081 0.00081 -2.85559 D20 -0.39347 -0.00002 0.00000 -0.00128 -0.00128 -0.39476 D21 1.56687 0.00000 0.00000 0.00000 0.00000 1.56688 D22 -1.17545 0.00000 0.00000 0.00069 0.00069 -1.17476 D23 3.09786 -0.00001 0.00000 0.00054 0.00054 3.09840 D24 0.94255 -0.00002 0.00000 0.00031 0.00031 0.94286 D25 2.98973 0.00002 0.00000 0.00107 0.00107 2.99080 D26 0.97986 0.00001 0.00000 0.00091 0.00091 0.98077 D27 -1.17545 0.00000 0.00000 0.00069 0.00069 -1.17476 D28 0.97986 0.00001 0.00000 0.00091 0.00091 0.98077 D29 -1.03001 0.00000 0.00000 0.00076 0.00076 -1.02926 D30 3.09786 -0.00001 0.00000 0.00054 0.00054 3.09840 D31 1.56688 0.00000 0.00000 0.00000 0.00000 1.56688 D32 -1.13783 -0.00003 0.00000 0.00014 0.00014 -1.13769 D33 -2.85640 0.00003 0.00000 0.00081 0.00081 -2.85559 D34 0.72208 -0.00001 0.00000 0.00095 0.00095 0.72303 D35 -0.39347 -0.00002 0.00000 -0.00128 -0.00128 -0.39476 D36 -3.09818 -0.00005 0.00000 -0.00115 -0.00115 -3.09933 D37 1.13783 0.00002 0.00000 -0.00014 -0.00014 1.13769 D38 -0.72194 0.00002 0.00000 -0.00108 -0.00108 -0.72303 D39 3.09824 0.00004 0.00000 0.00109 0.00109 3.09933 D40 -1.56687 -0.00001 0.00000 0.00000 0.00000 -1.56688 D41 2.85654 -0.00001 0.00000 -0.00095 -0.00095 2.85559 D42 0.39354 0.00001 0.00000 0.00122 0.00122 0.39476 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 23:47:05 2013.