Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 25020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\Optimizing the Chair\chair_ts_d _3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41242 0. 0.27757 H -1.80417 0. 1.27958 C -0.9772 1.20636 -0.25669 H -1.30071 2.12582 0.19907 H -0.8231 1.27873 -1.31737 C -0.97723 -1.20636 -0.25668 H -1.30071 -2.12581 0.19911 H -0.82313 -1.27874 -1.31735 C 1.41242 0. -0.27758 H 1.80412 -0.00001 -1.2796 C 0.97723 -1.20636 0.25669 H 1.30069 -2.12581 -0.19911 H 0.82315 -1.27873 1.31736 C 0.9772 1.20636 0.2567 H 1.3007 2.12582 -0.19907 H 0.82312 1.27872 1.31737 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,14) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0208 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1791 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.178 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5288 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.007 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8901 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8463 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8147 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.555 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4372 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0072 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8904 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8458 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8158 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5535 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4362 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1779 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1791 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5285 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8453 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5524 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4375 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0076 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8901 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.816 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8458 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5542 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4382 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0075 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8897 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8148 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -18.0517 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -164.4887 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.2362 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.7453 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 35.8177 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4575 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 18.0481 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 164.4886 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2376 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 177.742 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -35.8176 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.4562 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9494 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.843 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.4123 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.8431 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.2633 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.4814 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.4125 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.4812 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.2258 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9479 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8409 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.4138 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.8411 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.266 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.4793 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.4139 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.4791 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.2244 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2353 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0489 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.4898 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.4575 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7417 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8174 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.2338 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.0528 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.4902 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4588 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7454 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.8172 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412422 0.000001 0.277572 2 1 0 -1.804169 -0.000004 1.279576 3 6 0 -0.977198 1.206358 -0.256692 4 1 0 -1.300707 2.125816 0.199071 5 1 0 -0.823101 1.278728 -1.317366 6 6 0 -0.977225 -1.206357 -0.256683 7 1 0 -1.300706 -2.125807 0.199114 8 1 0 -0.823126 -1.278740 -1.317352 9 6 0 1.412416 0.000001 -0.277580 10 1 0 1.804124 -0.000005 -1.279600 11 6 0 0.977229 -1.206355 0.256688 12 1 0 1.300691 -2.125810 -0.199112 13 1 0 0.823154 -1.278728 1.317360 14 6 0 0.977203 1.206356 0.256696 15 1 0 1.300697 2.125818 -0.199066 16 1 0 0.823124 1.278715 1.317374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389300 2.121158 0.000000 4 H 2.130195 2.437227 1.076002 0.000000 5 H 2.127503 3.056429 1.074250 1.801457 0.000000 6 C 1.389289 2.121135 2.412715 3.378717 2.706372 7 H 2.130187 2.437193 3.378719 4.251623 3.757483 8 H 2.127494 3.056411 2.706372 3.757476 2.557468 9 C 2.878872 3.573675 2.676936 3.479558 2.777379 10 H 3.573647 4.423704 3.199594 4.042964 2.922139 11 C 2.676969 3.199650 3.147146 4.036790 3.448836 12 H 3.479552 4.042985 4.036761 5.000214 4.165557 13 H 2.777428 2.922223 3.448849 4.165606 4.023993 14 C 2.676945 3.199628 2.020705 2.457153 2.392489 15 H 3.479554 4.042981 2.457139 2.631694 2.545324 16 H 2.777402 2.922194 2.392505 2.545357 3.106753 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801464 0.000000 9 C 2.676961 3.479559 2.777400 0.000000 10 H 3.199617 4.042969 2.922162 1.075862 0.000000 11 C 2.020752 2.457172 2.392513 1.389289 2.121136 12 H 2.457155 2.631701 2.545307 2.130191 2.437200 13 H 2.392533 2.545348 3.106758 2.127489 3.056409 14 C 3.147146 4.036768 3.448842 1.389300 2.121158 15 H 4.036786 5.000216 4.165598 2.130198 2.437235 16 H 3.448840 4.165565 4.023990 2.127499 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801465 0.000000 14 C 2.412711 3.378718 2.706359 0.000000 15 H 3.378716 4.251628 3.757463 1.076001 0.000000 16 H 2.706358 3.757471 2.557443 1.074250 1.801458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412422 0.000004 -0.277572 2 1 0 1.804169 0.000000 -1.279576 3 6 0 0.977195 1.206360 0.256692 4 1 0 1.300702 2.125819 -0.199071 5 1 0 0.823098 1.278730 1.317366 6 6 0 0.977228 -1.206355 0.256683 7 1 0 1.300711 -2.125804 -0.199114 8 1 0 0.823129 -1.278738 1.317352 9 6 0 -1.412416 -0.000002 0.277580 10 1 0 -1.804124 -0.000009 1.279600 11 6 0 -0.977226 -1.206357 -0.256688 12 1 0 -1.300686 -2.125813 0.199112 13 1 0 -0.823151 -1.278730 -1.317360 14 6 0 -0.977206 1.206354 -0.256696 15 1 0 -1.300702 2.125815 0.199066 16 1 0 -0.823127 1.278713 -1.317374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896084 4.0334745 2.4711712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453351192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322329 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303581 0.407693 0.438469 -0.044485 -0.049698 0.438494 2 H 0.407693 0.468772 -0.042396 -0.002379 0.002274 -0.042399 3 C 0.438469 -0.042396 5.372935 0.387630 0.397062 -0.112723 4 H -0.044485 -0.002379 0.387630 0.471785 -0.024086 0.003382 5 H -0.049698 0.002274 0.397062 -0.024086 0.474376 0.000558 6 C 0.438494 -0.042399 -0.112723 0.003382 0.000558 5.372932 7 H -0.044487 -0.002380 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052701 0.000010 -0.055777 0.001084 -0.006376 -0.055771 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000219 11 C -0.055770 0.000219 -0.018448 0.000187 0.000460 0.093320 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006376 0.000397 0.000460 -0.000011 -0.000005 -0.020976 14 C -0.055775 0.000218 0.093358 -0.010549 -0.020981 -0.018448 15 H 0.001084 -0.000016 -0.010550 -0.000291 -0.000563 0.000187 16 H -0.006376 0.000397 -0.020980 -0.000563 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044487 -0.049699 -0.052701 0.000010 -0.055770 0.001084 2 H -0.002380 0.002274 0.000010 0.000004 0.000219 -0.000016 3 C 0.003382 0.000558 -0.055777 0.000218 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006376 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055771 0.000219 0.093320 -0.010548 7 H 0.471783 -0.024085 0.001084 -0.000016 -0.010547 -0.000291 8 H -0.024085 0.474371 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303585 0.407692 0.438495 -0.044486 10 H -0.000016 0.000397 0.407692 0.468774 -0.042399 -0.002379 11 C -0.010547 -0.020978 0.438495 -0.042399 5.372933 0.387631 12 H -0.000291 -0.000563 -0.044486 -0.002379 0.387631 0.471782 13 H -0.000563 0.000957 -0.049699 0.002274 0.397063 -0.024085 14 C 0.000187 0.000460 0.438470 -0.042396 -0.112724 0.003382 15 H 0.000000 -0.000011 -0.044485 -0.002379 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006376 -0.055775 0.001084 -0.006376 2 H 0.000397 0.000218 -0.000016 0.000397 3 C 0.000460 0.093358 -0.010550 -0.020980 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020981 -0.000563 0.000958 6 C -0.020976 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438470 -0.044485 -0.049698 10 H 0.002274 -0.042396 -0.002379 0.002274 11 C 0.397063 -0.112724 0.003382 0.000558 12 H -0.024085 0.003382 -0.000062 -0.000042 13 H 0.474370 0.000558 -0.000042 0.001851 14 C 0.000558 5.372935 0.387630 0.397061 15 H -0.000042 0.387630 0.471783 -0.024085 16 H 0.001851 0.397061 -0.024085 0.474375 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433386 4 H 0.218417 5 H 0.223827 6 C -0.433382 7 H 0.218417 8 H 0.223827 9 C -0.225049 10 H 0.207327 11 C -0.433381 12 H 0.218418 13 H 0.223827 14 C -0.433385 15 H 0.218419 16 H 0.223826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008858 6 C 0.008863 9 C -0.017723 11 C 0.008864 14 C 0.008860 Electronic spatial extent (au): = 569.9649 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= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3253 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= -0.0003 XZZ= -0.0001 YZZ= -0.0002 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6970 YYYY= -308.3040 ZZZZ= -86.4890 XXXY= -0.0002 XXXZ= -13.2320 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4666 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453351192D+02 E-N=-1.001830674130D+03 KE= 2.312257409767D+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 -0.000021571 -0.000004658 0.000017767 2 1 0.000005371 0.000001853 0.000000612 3 6 0.000039252 -0.000045383 0.000009389 4 1 -0.000018457 -0.000015449 -0.000004250 5 1 0.000005237 -0.000025270 0.000006550 6 6 0.000027958 0.000050208 0.000010782 7 1 -0.000018899 0.000014855 -0.000005380 8 1 0.000007703 0.000023997 0.000004931 9 6 0.000021772 -0.000005272 -0.000018432 10 1 -0.000004635 0.000001937 0.000000117 11 6 -0.000028134 0.000050398 -0.000011899 12 1 0.000019800 0.000015147 0.000005565 13 1 -0.000008798 0.000023454 -0.000004135 14 6 -0.000040187 -0.000046103 -0.000008479 15 1 0.000019346 -0.000014890 0.000003854 16 1 -0.000005760 -0.000024825 -0.000006992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050398 RMS 0.000021052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071483 RMS 0.000020171 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 -1.411795 0.000041 0.277673 2 1 0 -1.803590 0.000097 1.279659 3 6 0 -0.976008 1.206310 -0.256374 4 1 0 -1.299249 2.125815 0.199483 5 1 0 -0.821864 1.278706 -1.317039 6 6 0 -0.977111 -1.206405 -0.256758 7 1 0 -1.300904 -2.125807 0.198914 8 1 0 -0.822958 -1.278762 -1.317421 9 6 0 1.411789 0.000041 -0.277681 10 1 0 1.803545 0.000096 -1.279683 11 6 0 0.977115 -1.206403 0.256763 12 1 0 1.300889 -2.125810 -0.198912 13 1 0 0.822986 -1.278750 1.317429 14 6 0 0.976013 1.206308 0.256378 15 1 0 1.299239 2.125817 -0.199478 16 1 0 0.821887 1.278693 1.317047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389316 2.121140 0.000000 4 H 2.130187 2.437174 1.076002 0.000000 5 H 2.127465 3.056381 1.074250 1.801480 0.000000 6 C 1.389273 2.121153 2.412715 3.378701 2.706303 7 H 2.130196 2.437247 3.378735 4.251623 3.757433 8 H 2.127532 3.056459 2.706441 3.757525 2.557468 9 C 2.877681 3.572670 2.675278 3.477978 2.775690 10 H 3.572642 4.422855 3.198129 4.041527 2.920447 11 C 2.676348 3.199106 3.146297 4.035938 3.448035 12 H 3.479229 4.042702 4.036160 4.999576 4.164975 13 H 2.776806 2.921606 3.448008 4.164703 4.023249 14 C 2.675287 3.198162 2.018242 2.454699 2.390240 15 H 3.477974 4.041544 2.454685 2.628936 2.542758 16 H 2.775714 2.920502 2.390255 2.542790 3.104888 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801441 0.000000 9 C 2.676340 3.479236 2.776778 0.000000 10 H 3.199073 4.042687 2.921544 1.075862 0.000000 11 C 2.020570 2.457238 2.392395 1.389274 2.121153 12 H 2.457221 2.632032 2.545443 2.130199 2.437254 13 H 2.392415 2.545484 3.106697 2.127527 3.056457 14 C 3.146297 4.036167 3.448001 1.389316 2.121140 15 H 4.035933 4.999577 4.164694 2.130189 2.437182 16 H 3.448038 4.164983 4.023247 2.127462 3.056381 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801442 0.000000 14 C 2.412711 3.378734 2.706429 0.000000 15 H 3.378700 4.251628 3.757513 1.076001 0.000000 16 H 2.706289 3.757422 2.557443 1.074250 1.801481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411795 0.000057 -0.277673 2 1 0 1.803590 0.000114 -1.279658 3 6 0 0.976005 1.206324 0.256374 4 1 0 1.299244 2.125831 -0.199483 5 1 0 0.821861 1.278720 1.317039 6 6 0 0.977114 -1.206391 0.256758 7 1 0 1.300909 -2.125792 -0.198914 8 1 0 0.822961 -1.278748 1.317421 9 6 0 -1.411789 0.000050 0.277681 10 1 0 -1.803545 0.000104 1.279683 11 6 0 -0.977112 -1.206394 -0.256763 12 1 0 -1.300884 -2.125801 0.198913 13 1 0 -0.822983 -1.278740 -1.317429 14 6 0 -0.976016 1.206317 -0.256378 15 1 0 -1.299244 2.125826 0.199478 16 1 0 -0.821890 1.278703 -1.317047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896923 4.0373895 2.4726160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7883295392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\Optimizing the Chair\chair_ts_d_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322001 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193853 -0.000299133 0.000016083 2 1 0.000007632 -0.000008178 0.000001489 3 6 0.000212227 0.000099285 -0.000076324 4 1 -0.000078671 -0.000016368 -0.000032634 5 1 -0.000104082 -0.000009112 -0.000018912 6 6 -0.000215458 0.000189851 0.000040134 7 1 -0.000001335 0.000015746 0.000009803 8 1 0.000024039 0.000028062 0.000013072 9 6 0.000194059 -0.000299751 -0.000016747 10 1 -0.000006897 -0.000008095 -0.000000760 11 6 0.000215283 0.000190044 -0.000041256 12 1 0.000002234 0.000016038 -0.000009619 13 1 -0.000025134 0.000027521 -0.000012275 14 6 -0.000213163 0.000098567 0.000077240 15 1 0.000079565 -0.000015809 0.000032239 16 1 0.000103554 -0.000008668 0.000018467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299751 RMS 0.000110564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212849 RMS 0.000057351 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 -1.411795 -0.000039 0.277673 2 1 0 -1.803590 -0.000105 1.279659 3 6 0 -0.977084 1.206406 -0.256767 4 1 0 -1.300905 2.125816 0.198871 5 1 0 -0.822933 1.278750 -1.317435 6 6 0 -0.976035 -1.206309 -0.256365 7 1 0 -1.299248 -2.125806 0.199526 8 1 0 -0.821889 -1.278718 -1.317025 9 6 0 1.411789 -0.000039 -0.277681 10 1 0 1.803545 -0.000106 -1.279683 11 6 0 0.976039 -1.206307 0.256370 12 1 0 1.299233 -2.125809 -0.199524 13 1 0 0.821917 -1.278706 1.317033 14 6 0 0.977089 1.206404 0.256771 15 1 0 1.300895 2.125818 -0.198866 16 1 0 0.822956 1.278737 1.317443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389284 2.121175 0.000000 4 H 2.130204 2.437280 1.076002 0.000000 5 H 2.127541 3.056477 1.074250 1.801434 0.000000 6 C 1.389305 2.121118 2.412715 3.378733 2.706442 7 H 2.130178 2.437140 3.378703 4.251623 3.757532 8 H 2.127456 3.056363 2.706303 3.757426 2.557468 9 C 2.877681 3.572670 2.676315 3.479235 2.776756 10 H 3.572642 4.422855 3.199051 4.042682 2.921521 11 C 2.675311 3.198184 3.146297 4.036189 3.447995 12 H 3.477972 4.041548 4.035908 4.999576 4.164653 13 H 2.775739 2.920531 3.448048 4.165025 4.023249 14 C 2.676324 3.199084 2.020523 2.457219 2.392371 15 H 3.479231 4.042699 2.457205 2.632025 2.545460 16 H 2.776780 2.921577 2.392386 2.545492 3.106692 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801488 0.000000 9 C 2.675303 3.477978 2.775712 0.000000 10 H 3.198151 4.041532 2.920470 1.075862 0.000000 11 C 2.018289 2.454718 2.390264 1.389305 2.121118 12 H 2.454701 2.628943 2.542740 2.130182 2.437147 13 H 2.390283 2.542782 3.104893 2.127452 3.056361 14 C 3.146297 4.035915 3.448041 1.389284 2.121176 15 H 4.036185 4.999577 4.165016 2.130207 2.437289 16 H 3.447998 4.164661 4.023247 2.127537 3.056477 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801489 0.000000 14 C 2.412711 3.378702 2.706290 0.000000 15 H 3.378732 4.251628 3.757414 1.076001 0.000000 16 H 2.706428 3.757521 2.557443 1.074250 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411795 -0.000049 -0.277673 2 1 0 1.803590 -0.000113 -1.279658 3 6 0 0.977081 1.206396 0.256767 4 1 0 1.300900 2.125807 -0.198871 5 1 0 0.822931 1.278739 1.317435 6 6 0 0.976038 -1.206319 0.256365 7 1 0 1.299252 -2.125816 -0.199526 8 1 0 0.821892 -1.278728 1.317025 9 6 0 -1.411789 -0.000055 0.277681 10 1 0 -1.803545 -0.000123 1.279683 11 6 0 -0.976036 -1.206321 -0.256370 12 1 0 -1.299228 -2.125825 0.199524 13 1 0 -0.821914 -1.278720 -1.317033 14 6 0 -0.977092 1.206390 -0.256771 15 1 0 -1.300900 2.125803 0.198867 16 1 0 -0.822959 1.278723 -1.317443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896923 4.0373895 2.4726160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7883291191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\Optimizing the Chair\chair_ts_d_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321960 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193854 0.000289787 0.000016088 2 1 0.000007631 0.000011887 0.000001483 3 6 -0.000204148 -0.000185027 0.000038749 4 1 -0.000000895 -0.000016331 0.000010938 5 1 0.000021569 -0.000029332 0.000014684 6 6 0.000200909 -0.000094445 -0.000074927 7 1 -0.000079108 0.000015777 -0.000033764 8 1 -0.000101611 0.000007838 -0.000020525 9 6 0.000194059 0.000289175 -0.000016752 10 1 -0.000006895 0.000011971 -0.000000754 11 6 -0.000201086 -0.000094257 0.000073816 12 1 0.000080014 0.000016069 0.000033949 13 1 0.000100510 0.000007296 0.000021317 14 6 0.000203213 -0.000185749 -0.000037843 15 1 0.000001783 -0.000015772 -0.000011333 16 1 -0.000022091 -0.000028889 -0.000015125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289787 RMS 0.000106928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209838 RMS 0.000056813 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 --- -0.05043 0.00813 0.01516 0.02044 0.02296 Eigenvalues --- 0.02376 0.03457 0.04456 0.05990 0.06167 Eigenvalues --- 0.06176 0.06539 0.07007 0.07076 0.07348 Eigenvalues --- 0.07734 0.07982 0.07990 0.08508 0.09160 Eigenvalues --- 0.09235 0.10845 0.11491 0.14739 0.14765 Eigenvalues --- 0.15115 0.16959 0.22074 0.36482 0.36482 Eigenvalues --- 0.36482 0.36483 0.36499 0.36499 0.36698 Eigenvalues --- 0.36699 0.36699 0.36703 0.43183 0.47121 Eigenvalues --- 0.47442 0.47538 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 0.60336 -0.59174 0.10640 0.10640 -0.10419 A19 R12 R2 R11 R3 1 -0.10419 0.10004 0.10004 -0.09913 -0.09913 RFO step: Lambda0=8.856104322D-10 Lambda=-3.08863860D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033116 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00014 -0.00014 2.62526 R3 2.62538 -0.00007 0.00000 -0.00011 -0.00011 2.62526 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81858 -0.00002 0.00000 -0.00063 -0.00063 3.81795 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 3.81867 -0.00001 0.00000 -0.00078 -0.00078 3.81789 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62538 -0.00007 0.00000 -0.00011 -0.00011 2.62526 R12 2.62540 -0.00007 0.00000 -0.00014 -0.00014 2.62525 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06284 A3 2.10363 -0.00003 0.00000 -0.00052 -0.00052 2.10311 A4 2.07706 -0.00002 0.00000 -0.00009 -0.00009 2.07697 A5 2.07502 0.00001 0.00000 -0.00020 -0.00020 2.07482 A6 1.77755 0.00001 0.00000 0.00014 0.00014 1.77770 A7 1.98644 0.00001 0.00000 0.00008 0.00008 1.98652 A8 1.75502 0.00002 0.00000 0.00022 0.00022 1.75524 A9 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A10 2.07707 -0.00002 0.00000 -0.00010 -0.00010 2.07697 A11 2.07503 0.00001 0.00000 -0.00021 -0.00021 2.07482 A12 1.77754 0.00001 0.00000 0.00017 0.00017 1.77771 A13 1.98646 0.00001 0.00000 0.00006 0.00006 1.98652 A14 1.75499 0.00002 0.00000 0.00024 0.00024 1.75523 A15 1.68313 -0.00001 0.00000 0.00004 0.00004 1.68317 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06284 A17 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A18 2.10362 -0.00003 0.00000 -0.00052 -0.00052 2.10310 A19 1.77754 0.00001 0.00000 0.00017 0.00017 1.77771 A20 1.75497 0.00002 0.00000 0.00025 0.00025 1.75522 A21 1.68315 -0.00001 0.00000 0.00003 0.00003 1.68318 A22 2.07707 -0.00003 0.00000 -0.00010 -0.00010 2.07697 A23 2.07502 0.00001 0.00000 -0.00020 -0.00020 2.07482 A24 1.98646 0.00001 0.00000 0.00006 0.00006 1.98652 A25 1.77754 0.00001 0.00000 0.00015 0.00015 1.77769 A26 1.75500 0.00002 0.00000 0.00023 0.00023 1.75523 A27 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68317 A28 2.07707 -0.00003 0.00000 -0.00010 -0.00010 2.07698 A29 2.07502 0.00001 0.00000 -0.00020 -0.00020 2.07482 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98652 D1 -0.31506 -0.00001 0.00000 -0.00039 -0.00039 -0.31545 D2 -2.87087 0.00000 0.00000 -0.00002 -0.00002 -2.87089 D3 1.59237 0.00000 0.00000 -0.00006 -0.00006 1.59231 D4 -3.10224 -0.00001 0.00000 -0.00025 -0.00025 -3.10250 D5 0.62514 0.00000 0.00000 0.00011 0.00011 0.62524 D6 -1.19481 0.00001 0.00000 0.00007 0.00007 -1.19473 D7 0.31500 0.00001 0.00000 0.00044 0.00044 0.31544 D8 2.87087 0.00000 0.00000 0.00001 0.00001 2.87087 D9 -1.59240 -0.00001 0.00000 0.00008 0.00008 -1.59232 D10 3.10218 0.00001 0.00000 0.00030 0.00030 3.10249 D11 -0.62513 0.00000 0.00000 -0.00013 -0.00013 -0.62526 D12 1.19479 -0.00001 0.00000 -0.00005 -0.00005 1.19473 D13 0.95905 0.00003 0.00000 0.00044 0.00044 0.95949 D14 3.10395 0.00001 0.00000 0.00048 0.00048 3.10442 D15 -1.15911 0.00002 0.00000 0.00061 0.00061 -1.15851 D16 3.10395 0.00001 0.00000 0.00048 0.00048 3.10442 D17 -1.03434 -0.00001 0.00000 0.00051 0.00051 -1.03383 D18 0.98579 0.00001 0.00000 0.00064 0.00064 0.98643 D19 -1.15912 0.00002 0.00000 0.00061 0.00061 -1.15851 D20 0.98578 0.00001 0.00000 0.00064 0.00064 0.98643 D21 3.00591 0.00002 0.00000 0.00078 0.00078 3.00668 D22 -0.95902 -0.00003 0.00000 -0.00045 -0.00045 -0.95947 D23 -3.10391 -0.00001 0.00000 -0.00049 -0.00049 -3.10440 D24 1.15914 -0.00002 0.00000 -0.00061 -0.00061 1.15853 D25 -3.10391 -0.00001 0.00000 -0.00049 -0.00049 -3.10440 D26 1.03439 0.00001 0.00000 -0.00053 -0.00053 1.03386 D27 -0.98575 -0.00001 0.00000 -0.00065 -0.00065 -0.98640 D28 1.15914 -0.00002 0.00000 -0.00061 -0.00061 1.15853 D29 -0.98575 -0.00001 0.00000 -0.00065 -0.00065 -0.98640 D30 -3.00588 -0.00002 0.00000 -0.00077 -0.00077 -3.00665 D31 -1.59236 -0.00001 0.00000 0.00006 0.00006 -1.59230 D32 0.31501 0.00001 0.00000 0.00043 0.00043 0.31545 D33 2.87089 0.00000 0.00000 0.00000 0.00000 2.87088 D34 1.19481 -0.00001 0.00000 -0.00007 -0.00007 1.19474 D35 3.10218 0.00001 0.00000 0.00031 0.00031 3.10249 D36 -0.62513 0.00000 0.00000 -0.00013 -0.00013 -0.62526 D37 1.59233 0.00001 0.00000 -0.00004 -0.00004 1.59229 D38 -0.31508 -0.00001 0.00000 -0.00038 -0.00038 -0.31546 D39 -2.87090 0.00000 0.00000 -0.00001 -0.00001 -2.87091 D40 -1.19483 0.00001 0.00000 0.00009 0.00009 -1.19474 D41 -3.10224 -0.00001 0.00000 -0.00025 -0.00025 -3.10250 D42 0.62513 0.00000 0.00000 0.00011 0.00011 0.62524 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.539807D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.178 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.007 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8463 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8147 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.555 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4372 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0072 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8904 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8458 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5535 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4362 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1779 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5285 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8453 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5524 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4375 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0076 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.816 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8458 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5542 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4382 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0075 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8897 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8148 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0517 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4887 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2362 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7453 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8177 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4575 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0481 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4886 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2376 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.742 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8176 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4562 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9494 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.843 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4123 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8431 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2633 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4814 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4125 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.4812 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2258 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9479 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8409 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4138 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8411 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.266 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.4793 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4139 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4791 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2244 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2353 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0489 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4898 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4575 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7417 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8174 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2338 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0528 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4902 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4588 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7454 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411795 -0.000039 0.277673 2 1 0 -1.803590 -0.000105 1.279659 3 6 0 -0.977084 1.206406 -0.256767 4 1 0 -1.300905 2.125816 0.198871 5 1 0 -0.822933 1.278750 -1.317435 6 6 0 -0.976035 -1.206309 -0.256365 7 1 0 -1.299248 -2.125806 0.199526 8 1 0 -0.821889 -1.278718 -1.317025 9 6 0 1.411789 -0.000039 -0.277681 10 1 0 1.803545 -0.000106 -1.279683 11 6 0 0.976039 -1.206307 0.256370 12 1 0 1.299233 -2.125809 -0.199524 13 1 0 0.821917 -1.278706 1.317033 14 6 0 0.977089 1.206404 0.256771 15 1 0 1.300895 2.125818 -0.198866 16 1 0 0.822956 1.278737 1.317443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389284 2.121175 0.000000 4 H 2.130204 2.437280 1.076002 0.000000 5 H 2.127541 3.056477 1.074250 1.801434 0.000000 6 C 1.389305 2.121118 2.412715 3.378733 2.706442 7 H 2.130178 2.437140 3.378703 4.251623 3.757532 8 H 2.127456 3.056363 2.706303 3.757426 2.557468 9 C 2.877681 3.572670 2.676315 3.479235 2.776756 10 H 3.572642 4.422855 3.199051 4.042682 2.921521 11 C 2.675311 3.198184 3.146297 4.036189 3.447995 12 H 3.477972 4.041548 4.035908 4.999576 4.164653 13 H 2.775739 2.920531 3.448048 4.165025 4.023249 14 C 2.676324 3.199084 2.020523 2.457219 2.392371 15 H 3.479231 4.042699 2.457205 2.632025 2.545460 16 H 2.776780 2.921577 2.392386 2.545492 3.106692 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801488 0.000000 9 C 2.675303 3.477978 2.775712 0.000000 10 H 3.198151 4.041532 2.920470 1.075862 0.000000 11 C 2.018289 2.454718 2.390264 1.389305 2.121118 12 H 2.454701 2.628943 2.542740 2.130182 2.437147 13 H 2.390283 2.542782 3.104893 2.127452 3.056361 14 C 3.146297 4.035915 3.448041 1.389284 2.121176 15 H 4.036185 4.999577 4.165016 2.130207 2.437289 16 H 3.447998 4.164661 4.023247 2.127537 3.056477 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801489 0.000000 14 C 2.412711 3.378702 2.706290 0.000000 15 H 3.378732 4.251628 3.757414 1.076001 0.000000 16 H 2.706428 3.757521 2.557443 1.074250 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411795 -0.000049 -0.277673 2 1 0 1.803590 -0.000113 -1.279658 3 6 0 0.977081 1.206396 0.256767 4 1 0 1.300900 2.125807 -0.198871 5 1 0 0.822931 1.278739 1.317435 6 6 0 0.976038 -1.206319 0.256365 7 1 0 1.299252 -2.125816 -0.199526 8 1 0 0.821892 -1.278728 1.317025 9 6 0 -1.411789 -0.000055 0.277681 10 1 0 -1.803545 -0.000123 1.279683 11 6 0 -0.976036 -1.206321 -0.256370 12 1 0 -1.299228 -2.125825 0.199524 13 1 0 -0.821914 -1.278720 -1.317033 14 6 0 -0.977092 1.206390 -0.256771 15 1 0 -1.300900 2.125803 0.198867 16 1 0 -0.822959 1.278723 -1.317443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896923 4.0373895 2.4726160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10061 -1.03215 -0.95539 -0.87198 Alpha occ. eigenvalues -- -0.76467 -0.74764 -0.65469 -0.63079 -0.60693 Alpha occ. eigenvalues -- -0.57226 -0.52890 -0.50790 -0.50760 -0.50299 Alpha occ. eigenvalues -- -0.47895 -0.33729 -0.28091 Alpha virt. eigenvalues -- 0.14408 0.20704 0.27995 0.28795 0.30961 Alpha virt. eigenvalues -- 0.32791 0.33103 0.34125 0.37750 0.38023 Alpha virt. eigenvalues -- 0.38454 0.38819 0.41873 0.53033 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57361 0.88004 0.88844 0.89385 Alpha virt. eigenvalues -- 0.93607 0.97937 0.98259 1.06950 1.07138 Alpha virt. eigenvalues -- 1.07490 1.09156 1.12137 1.14704 1.20035 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29575 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40636 1.41966 1.43378 Alpha virt. eigenvalues -- 1.45986 1.48826 1.61279 1.62778 1.67685 Alpha virt. eigenvalues -- 1.77747 1.95898 2.00103 2.28265 2.30867 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303984 0.407712 0.438906 -0.044482 -0.049694 0.438057 2 H 0.407712 0.468775 -0.042381 -0.002380 0.002273 -0.042424 3 C 0.438906 -0.042381 5.373137 0.387627 0.397093 -0.112752 4 H -0.044482 -0.002380 0.387627 0.471731 -0.024094 0.003383 5 H -0.049694 0.002273 0.397093 -0.024094 0.474361 0.000560 6 C 0.438057 -0.042424 -0.112752 0.003383 0.000560 5.374178 7 H -0.044461 -0.002378 0.003382 -0.000062 -0.000042 0.387635 8 H -0.049666 0.002274 0.000566 -0.000042 0.001850 0.397083 9 C -0.052911 0.000011 -0.055873 0.001086 -0.006403 -0.056108 10 H 0.000011 0.000004 0.000219 -0.000016 0.000398 0.000221 11 C -0.056107 0.000221 -0.018450 0.000187 0.000460 0.093563 12 H 0.001096 -0.000017 0.000188 0.000000 -0.000011 -0.010654 13 H -0.006411 0.000401 0.000462 -0.000011 -0.000005 -0.021155 14 C -0.055871 0.000219 0.092822 -0.010510 -0.020993 -0.018450 15 H 0.001086 -0.000016 -0.010511 -0.000294 -0.000563 0.000187 16 H -0.006402 0.000398 -0.020992 -0.000563 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044461 -0.049666 -0.052911 0.000011 -0.056107 0.001096 2 H -0.002378 0.002274 0.000011 0.000004 0.000221 -0.000017 3 C 0.003382 0.000566 -0.055873 0.000219 -0.018450 0.000188 4 H -0.000062 -0.000042 0.001086 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006403 0.000398 0.000460 -0.000011 6 C 0.387635 0.397083 -0.056108 0.000221 0.093563 -0.010654 7 H 0.471710 -0.024050 0.001096 -0.000017 -0.010653 -0.000297 8 H -0.024050 0.474368 -0.006412 0.000401 -0.021157 -0.000572 9 C 0.001096 -0.006412 5.303988 0.407711 0.438058 -0.044460 10 H -0.000017 0.000401 0.407711 0.468777 -0.042424 -0.002378 11 C -0.010653 -0.021157 0.438058 -0.042424 5.374179 0.387635 12 H -0.000297 -0.000572 -0.044460 -0.002378 0.387635 0.471709 13 H -0.000571 0.000969 -0.049667 0.002274 0.397082 -0.024050 14 C 0.000188 0.000462 0.438906 -0.042381 -0.112754 0.003382 15 H 0.000000 -0.000011 -0.044482 -0.002380 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049694 0.002273 0.000560 -0.000042 13 14 15 16 1 C -0.006411 -0.055871 0.001086 -0.006402 2 H 0.000401 0.000219 -0.000016 0.000398 3 C 0.000462 0.092822 -0.010511 -0.020992 4 H -0.000011 -0.010510 -0.000294 -0.000563 5 H -0.000005 -0.020993 -0.000563 0.000958 6 C -0.021155 -0.018450 0.000187 0.000460 7 H -0.000571 0.000188 0.000000 -0.000011 8 H 0.000969 0.000462 -0.000011 -0.000005 9 C -0.049667 0.438906 -0.044482 -0.049694 10 H 0.002274 -0.042381 -0.002380 0.002273 11 C 0.397082 -0.112754 0.003383 0.000560 12 H -0.024050 0.003382 -0.000062 -0.000042 13 H 0.474366 0.000566 -0.000042 0.001850 14 C 0.000566 5.373137 0.387627 0.397093 15 H -0.000042 0.387627 0.471729 -0.024094 16 H 0.001850 0.397093 -0.024094 0.474360 Mulliken charges: 1 1 C -0.224846 2 H 0.207309 3 C -0.433443 4 H 0.218442 5 H 0.223850 6 C -0.433785 7 H 0.218530 8 H 0.223942 9 C -0.224846 10 H 0.207308 11 C -0.433784 12 H 0.218531 13 H 0.223942 14 C -0.433442 15 H 0.218444 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017537 3 C 0.008849 6 C 0.008687 9 C -0.017538 11 C 0.008688 14 C 0.008851 Electronic spatial extent (au): = 569.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6362 ZZ= -36.8771 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4188 YY= 3.3298 ZZ= 2.0890 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0092 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0005 YYZ= 0.0001 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3461 YYYY= -308.2880 ZZZZ= -86.4863 XXXY= -0.0002 XXXZ= -13.1950 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6315 ZZZY= 0.0000 XXYY= -111.4670 XXZZ= -73.4158 YYZZ= -68.8249 XXYZ= 0.0000 YYXZ= -4.0233 ZZXY= 0.0000 N-N= 2.317883291191D+02 E-N=-1.001917951409D+03 KE= 2.312277055001D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C6H10|XO213|02-Dec-2015|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity inte gral=grid=ultrafine||Title Card Required||0,1|C,-1.4117953763,-0.00003 93909,0.2776731021|H,-1.8035898528,-0.000105169,1.279658537|C,-0.97708 389,1.206406298,-0.256766758|H,-1.3009047495,2.1258163769,0.1988714283 |H,-0.8229334702,1.2787499222,-1.317434795|C,-0.976035232,-1.206308615 8,-0.2563647738|H,-1.2992475863,-2.1258064287,0.1995263438|H,-0.821889 0781,-1.2787179802,-1.3170251225|C,1.4117893766,-0.0000393932,-0.27768 11019|H,1.8035448539,-0.0001061572,-1.2796825386|C,0.9760392328,-1.206 306622,0.2563697764|H,1.2992325831,-2.1258094308,-0.19952434|H,0.82191 70818,-1.2787059903,1.3170331265|C,0.9770888888,1.2064042927,0.2567707 558|H,1.3008947532,2.1258183736,-0.1988664334|H,0.822956465,1.27873691 48,1.3174427931||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619322|RMS D=9.291e-009|RMSF=1.069e-004|Dipole=-0.0000032,-0.0001624,0.0000019|Qu adrupole=-4.0287545,2.4756533,1.5531012,0.0000061,-1.5062275,0.0000023 |PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 07:56:45 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\Optimizing the Chair\chair_ts_d_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4117953763,-0.0000393909,0.2776731021 H,0,-1.8035898528,-0.000105169,1.279658537 C,0,-0.97708389,1.206406298,-0.256766758 H,0,-1.3009047495,2.1258163769,0.1988714283 H,0,-0.8229334702,1.2787499222,-1.317434795 C,0,-0.976035232,-1.2063086158,-0.2563647738 H,0,-1.2992475863,-2.1258064287,0.1995263438 H,0,-0.8218890781,-1.2787179802,-1.3170251225 C,0,1.4117893766,-0.0000393932,-0.2776811019 H,0,1.8035448539,-0.0001061572,-1.2796825386 C,0,0.9760392328,-1.206306622,0.2563697764 H,0,1.2992325831,-2.1258094308,-0.19952434 H,0,0.8219170818,-1.2787059903,1.3170331265 C,0,0.9770888888,1.2064042927,0.2567707558 H,0,1.3008947532,2.1258183736,-0.1988664334 H,0,0.822956465,1.2787369148,1.3174427931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0183 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.182 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.175 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5288 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0092 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8949 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.821 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8124 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5702 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4401 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0051 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8856 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8711 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8181 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5383 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4333 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.175 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.182 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5285 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8706 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5372 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4346 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0055 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8852 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8182 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8205 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5694 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.441 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0096 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8945 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8125 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.045 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4899 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2455 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7381 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8171 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4475 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0548 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4873 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2283 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7492 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8182 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4662 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9511 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.8436 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.41 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8437 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2638 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.4825 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4102 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.4823 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.2286 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9463 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8403 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.416 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8405 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2655 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.4782 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.4161 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4779 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.2216 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2259 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0556 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4885 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4675 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.749 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.818 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2432 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0462 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4915 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4488 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7382 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411795 -0.000039 0.277673 2 1 0 -1.803590 -0.000105 1.279659 3 6 0 -0.977084 1.206406 -0.256767 4 1 0 -1.300905 2.125816 0.198871 5 1 0 -0.822933 1.278750 -1.317435 6 6 0 -0.976035 -1.206309 -0.256365 7 1 0 -1.299248 -2.125806 0.199526 8 1 0 -0.821889 -1.278718 -1.317025 9 6 0 1.411789 -0.000039 -0.277681 10 1 0 1.803545 -0.000106 -1.279683 11 6 0 0.976039 -1.206307 0.256370 12 1 0 1.299233 -2.125809 -0.199524 13 1 0 0.821917 -1.278706 1.317033 14 6 0 0.977089 1.206404 0.256771 15 1 0 1.300895 2.125818 -0.198866 16 1 0 0.822956 1.278737 1.317443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389284 2.121175 0.000000 4 H 2.130204 2.437280 1.076002 0.000000 5 H 2.127541 3.056477 1.074250 1.801434 0.000000 6 C 1.389305 2.121118 2.412715 3.378733 2.706442 7 H 2.130178 2.437140 3.378703 4.251623 3.757532 8 H 2.127456 3.056363 2.706303 3.757426 2.557468 9 C 2.877681 3.572670 2.676315 3.479235 2.776756 10 H 3.572642 4.422855 3.199051 4.042682 2.921521 11 C 2.675311 3.198184 3.146297 4.036189 3.447995 12 H 3.477972 4.041548 4.035908 4.999576 4.164653 13 H 2.775739 2.920531 3.448048 4.165025 4.023249 14 C 2.676324 3.199084 2.020523 2.457219 2.392371 15 H 3.479231 4.042699 2.457205 2.632025 2.545460 16 H 2.776780 2.921577 2.392386 2.545492 3.106692 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801488 0.000000 9 C 2.675303 3.477978 2.775712 0.000000 10 H 3.198151 4.041532 2.920470 1.075862 0.000000 11 C 2.018289 2.454718 2.390264 1.389305 2.121118 12 H 2.454701 2.628943 2.542740 2.130182 2.437147 13 H 2.390283 2.542782 3.104893 2.127452 3.056361 14 C 3.146297 4.035915 3.448041 1.389284 2.121176 15 H 4.036185 4.999577 4.165016 2.130207 2.437289 16 H 3.447998 4.164661 4.023247 2.127537 3.056477 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801489 0.000000 14 C 2.412711 3.378702 2.706290 0.000000 15 H 3.378732 4.251628 3.757414 1.076001 0.000000 16 H 2.706428 3.757521 2.557443 1.074250 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411795 -0.000049 -0.277673 2 1 0 1.803590 -0.000113 -1.279658 3 6 0 0.977081 1.206396 0.256767 4 1 0 1.300900 2.125807 -0.198871 5 1 0 0.822931 1.278739 1.317435 6 6 0 0.976038 -1.206319 0.256365 7 1 0 1.299252 -2.125816 -0.199526 8 1 0 0.821892 -1.278728 1.317025 9 6 0 -1.411789 -0.000055 0.277681 10 1 0 -1.803545 -0.000123 1.279683 11 6 0 -0.976036 -1.206321 -0.256370 12 1 0 -1.299228 -2.125825 0.199524 13 1 0 -0.821914 -1.278720 -1.317033 14 6 0 -0.977092 1.206390 -0.256771 15 1 0 -1.300900 2.125803 0.198867 16 1 0 -0.822959 1.278723 -1.317443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896923 4.0373895 2.4726160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7883291191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\Optimizing the Chair\chair_ts_d_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321960 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.65D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-06 8.61D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.35D-08 7.41D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.65D-09 2.70D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.28D-10 4.19D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.23D-12 5.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.51D-13 1.99D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-14 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10061 -1.03215 -0.95539 -0.87198 Alpha occ. eigenvalues -- -0.76467 -0.74764 -0.65469 -0.63079 -0.60693 Alpha occ. eigenvalues -- -0.57226 -0.52890 -0.50790 -0.50760 -0.50299 Alpha occ. eigenvalues -- -0.47895 -0.33729 -0.28091 Alpha virt. eigenvalues -- 0.14408 0.20704 0.27995 0.28795 0.30961 Alpha virt. eigenvalues -- 0.32791 0.33103 0.34125 0.37750 0.38023 Alpha virt. eigenvalues -- 0.38454 0.38819 0.41873 0.53033 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57361 0.88004 0.88844 0.89385 Alpha virt. eigenvalues -- 0.93607 0.97937 0.98259 1.06950 1.07138 Alpha virt. eigenvalues -- 1.07490 1.09156 1.12137 1.14704 1.20035 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29575 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40636 1.41966 1.43378 Alpha virt. eigenvalues -- 1.45986 1.48826 1.61279 1.62778 1.67685 Alpha virt. eigenvalues -- 1.77747 1.95898 2.00103 2.28265 2.30867 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303984 0.407712 0.438906 -0.044482 -0.049694 0.438057 2 H 0.407712 0.468775 -0.042381 -0.002380 0.002273 -0.042424 3 C 0.438906 -0.042381 5.373137 0.387627 0.397093 -0.112752 4 H -0.044482 -0.002380 0.387627 0.471731 -0.024094 0.003383 5 H -0.049694 0.002273 0.397093 -0.024094 0.474361 0.000560 6 C 0.438057 -0.042424 -0.112752 0.003383 0.000560 5.374178 7 H -0.044461 -0.002378 0.003382 -0.000062 -0.000042 0.387635 8 H -0.049666 0.002274 0.000566 -0.000042 0.001850 0.397083 9 C -0.052911 0.000011 -0.055873 0.001086 -0.006403 -0.056108 10 H 0.000011 0.000004 0.000219 -0.000016 0.000398 0.000221 11 C -0.056107 0.000221 -0.018450 0.000187 0.000460 0.093563 12 H 0.001096 -0.000017 0.000188 0.000000 -0.000011 -0.010654 13 H -0.006411 0.000401 0.000462 -0.000011 -0.000005 -0.021155 14 C -0.055871 0.000219 0.092822 -0.010510 -0.020993 -0.018450 15 H 0.001086 -0.000016 -0.010511 -0.000294 -0.000563 0.000187 16 H -0.006402 0.000398 -0.020992 -0.000563 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044461 -0.049666 -0.052911 0.000011 -0.056107 0.001096 2 H -0.002378 0.002274 0.000011 0.000004 0.000221 -0.000017 3 C 0.003382 0.000566 -0.055873 0.000219 -0.018450 0.000188 4 H -0.000062 -0.000042 0.001086 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006403 0.000398 0.000460 -0.000011 6 C 0.387635 0.397083 -0.056108 0.000221 0.093563 -0.010654 7 H 0.471710 -0.024050 0.001096 -0.000017 -0.010653 -0.000297 8 H -0.024050 0.474368 -0.006412 0.000401 -0.021157 -0.000572 9 C 0.001096 -0.006412 5.303988 0.407711 0.438058 -0.044460 10 H -0.000017 0.000401 0.407711 0.468777 -0.042424 -0.002378 11 C -0.010653 -0.021157 0.438058 -0.042424 5.374178 0.387635 12 H -0.000297 -0.000572 -0.044460 -0.002378 0.387635 0.471709 13 H -0.000571 0.000969 -0.049667 0.002274 0.397082 -0.024050 14 C 0.000188 0.000462 0.438906 -0.042381 -0.112754 0.003382 15 H 0.000000 -0.000011 -0.044482 -0.002380 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049694 0.002273 0.000560 -0.000042 13 14 15 16 1 C -0.006411 -0.055871 0.001086 -0.006402 2 H 0.000401 0.000219 -0.000016 0.000398 3 C 0.000462 0.092822 -0.010511 -0.020992 4 H -0.000011 -0.010510 -0.000294 -0.000563 5 H -0.000005 -0.020993 -0.000563 0.000958 6 C -0.021155 -0.018450 0.000187 0.000460 7 H -0.000571 0.000188 0.000000 -0.000011 8 H 0.000969 0.000462 -0.000011 -0.000005 9 C -0.049667 0.438906 -0.044482 -0.049694 10 H 0.002274 -0.042381 -0.002380 0.002273 11 C 0.397082 -0.112754 0.003383 0.000560 12 H -0.024050 0.003382 -0.000062 -0.000042 13 H 0.474366 0.000566 -0.000042 0.001850 14 C 0.000566 5.373137 0.387627 0.397093 15 H -0.000042 0.387627 0.471729 -0.024094 16 H 0.001850 0.397093 -0.024094 0.474360 Mulliken charges: 1 1 C -0.224846 2 H 0.207309 3 C -0.433443 4 H 0.218442 5 H 0.223850 6 C -0.433785 7 H 0.218530 8 H 0.223942 9 C -0.224846 10 H 0.207308 11 C -0.433784 12 H 0.218531 13 H 0.223942 14 C -0.433442 15 H 0.218444 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017537 3 C 0.008849 6 C 0.008687 9 C -0.017538 11 C 0.008688 14 C 0.008851 APT charges: 1 1 C -0.212764 2 H 0.027399 3 C 0.084300 4 H 0.018193 5 H -0.009717 6 C 0.084250 7 H 0.018059 8 H -0.009721 9 C -0.212769 10 H 0.027400 11 C 0.084250 12 H 0.018060 13 H -0.009719 14 C 0.084302 15 H 0.018194 16 H -0.009716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185365 3 C 0.092775 6 C 0.092588 9 C -0.185369 11 C 0.092590 14 C 0.092780 Electronic spatial extent (au): = 569.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6362 ZZ= -36.8771 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4188 YY= 3.3298 ZZ= 2.0890 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0092 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0005 YYZ= 0.0001 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3461 YYYY= -308.2880 ZZZZ= -86.4863 XXXY= -0.0002 XXXZ= -13.1950 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6315 ZZZY= 0.0000 XXYY= -111.4670 XXZZ= -73.4158 YYZZ= -68.8249 XXYZ= 0.0000 YYXZ= -4.0233 ZZXY= 0.0000 N-N= 2.317883291191D+02 E-N=-1.001917951589D+03 KE= 2.312277055422D+02 Exact polarizability: 64.133 0.000 70.934 -5.815 0.000 49.760 Approx polarizability: 63.848 0.000 69.177 -7.405 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9856 -10.0542 -5.4327 -0.0005 0.0003 0.0007 Low frequencies --- 7.2899 209.6290 396.8543 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0652751 2.5545345 0.4537412 Diagonal vibrational hyperpolarizability: 0.0011208 -0.1721522 -0.0004148 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9856 209.6289 396.8543 Red. masses -- 9.8847 2.2189 6.7750 Frc consts -- 3.8968 0.0574 0.6287 IR Inten -- 5.8755 1.5796 0.0001 Raman Activ -- 0.0041 0.0000 16.8625 Depolar (P) -- 0.3128 0.7078 0.3867 Depolar (U) -- 0.4765 0.8289 0.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.24 -0.01 -0.02 13 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.4589 421.9079 496.9798 Red. masses -- 4.3727 1.9990 1.8039 Frc consts -- 0.4533 0.2097 0.2625 IR Inten -- 0.0088 6.3541 0.0000 Raman Activ -- 17.1742 0.0172 3.8833 Depolar (P) -- 0.7500 0.7500 0.5417 Depolar (U) -- 0.8571 0.8571 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.01 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.02 0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 0.17 0.04 -0.04 0.06 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 -0.04 0.03 -0.02 -0.16 -0.05 0.04 0.28 5 1 0.26 0.22 0.05 -0.17 0.25 -0.09 -0.02 -0.36 0.08 6 6 -0.19 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.06 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.25 0.24 -0.04 -0.19 -0.24 -0.09 -0.02 0.36 0.08 9 6 0.00 -0.12 -0.01 0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.02 -0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.19 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.06 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.24 -0.04 -0.19 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.04 -0.06 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.04 0.03 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.22 0.05 -0.17 -0.25 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.2080 575.1826 876.4522 Red. masses -- 1.5773 2.6361 1.6040 Frc consts -- 0.2593 0.5138 0.7260 IR Inten -- 1.2987 0.0000 172.5285 Raman Activ -- 0.0000 36.2573 0.0013 Depolar (P) -- 0.7495 0.7496 0.7324 Depolar (U) -- 0.8568 0.8569 0.8455 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.12 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.8196 905.8392 910.0387 Red. masses -- 1.3920 1.1816 1.1450 Frc consts -- 0.6305 0.5713 0.5587 IR Inten -- 0.0163 30.1317 0.0222 Raman Activ -- 9.7333 0.0010 0.7359 Depolar (P) -- 0.7222 0.3774 0.7500 Depolar (U) -- 0.8387 0.5480 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.30 -0.02 0.15 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 15 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.20 0.11 -0.25 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.4750 1087.0822 1097.1752 Red. masses -- 1.2974 1.9486 1.2742 Frc consts -- 0.7944 1.3567 0.9037 IR Inten -- 3.4454 0.0000 38.0829 Raman Activ -- 0.0003 36.5723 0.0003 Depolar (P) -- 0.3799 0.1281 0.7498 Depolar (U) -- 0.5506 0.2271 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 8 1 -0.23 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.23 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5751 1135.2175 1137.7143 Red. masses -- 1.0523 1.7017 1.0262 Frc consts -- 0.7605 1.2921 0.7826 IR Inten -- 0.0011 4.3239 2.7908 Raman Activ -- 3.5635 0.0001 0.0005 Depolar (P) -- 0.7500 0.7499 0.2149 Depolar (U) -- 0.8571 0.8571 0.3537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.05 5 1 -0.22 0.25 -0.02 0.04 -0.02 0.04 -0.36 0.18 -0.08 6 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.26 -0.16 0.09 -0.31 -0.27 0.09 -0.24 -0.12 0.05 8 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.09 -0.31 0.27 0.09 0.24 -0.12 -0.05 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.05 16 1 -0.22 -0.25 -0.02 0.04 0.02 0.04 0.36 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0578 1222.3236 1247.7861 Red. masses -- 1.2567 1.1710 1.2330 Frc consts -- 1.0050 1.0308 1.1311 IR Inten -- 0.0001 0.0002 0.0034 Raman Activ -- 21.0226 12.7064 7.6841 Depolar (P) -- 0.6658 0.0875 0.7500 Depolar (U) -- 0.7994 0.1609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.02 -0.02 4 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.35 -0.06 0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.34 -0.05 0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.06 0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.07 -0.09 8 1 -0.16 0.00 -0.01 -0.44 0.03 -0.12 -0.32 -0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.06 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 13 1 0.16 0.00 0.01 0.44 0.03 0.12 -0.32 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.02 -0.02 15 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.35 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.34 0.05 0.05 22 23 24 A A A Frequencies -- 1267.6188 1367.9803 1391.3900 Red. masses -- 1.3416 1.4594 1.8704 Frc consts -- 1.2702 1.6091 2.1335 IR Inten -- 6.2901 2.9262 0.0000 Raman Activ -- 0.0057 0.0004 23.8812 Depolar (P) -- 0.7500 0.0637 0.2113 Depolar (U) -- 0.8571 0.1199 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.22 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.39 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.24 -0.03 0.14 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.41 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.24 0.03 0.14 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.41 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.22 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.39 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0368 1414.3327 1575.2814 Red. masses -- 1.3666 1.9587 1.4003 Frc consts -- 1.6055 2.3085 2.0474 IR Inten -- 0.0031 1.1674 4.8751 Raman Activ -- 26.0196 0.0712 0.0001 Depolar (P) -- 0.7500 0.7500 0.1785 Depolar (U) -- 0.8571 0.8571 0.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 -0.01 -0.03 -0.04 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.08 0.21 0.04 0.11 -0.37 -0.04 0.00 -0.14 0.03 6 6 0.03 0.04 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.22 -0.09 0.00 -0.12 -0.19 0.21 8 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 -0.01 -0.03 0.04 0.17 0.00 -0.50 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.22 0.09 0.00 0.12 -0.19 -0.21 13 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 15 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.08 -0.21 0.04 0.11 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9888 1677.7406 1679.4127 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8904 2.3753 2.0324 IR Inten -- 0.0000 0.2010 11.5028 Raman Activ -- 18.2550 0.0030 0.0000 Depolar (P) -- 0.7500 0.7289 0.7484 Depolar (U) -- 0.8571 0.8432 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.28 -0.07 0.15 0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.28 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6892 1731.9936 3299.0929 Red. masses -- 1.2185 2.5169 1.0604 Frc consts -- 2.0279 4.4485 6.8003 IR Inten -- 0.0000 0.0000 18.9471 Raman Activ -- 18.7795 3.2884 0.2057 Depolar (P) -- 0.7470 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.10 0.30 -0.15 5 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.23 6 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 -0.01 0.03 -0.01 7 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.12 -0.34 -0.18 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.28 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 0.01 -0.05 -0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.12 0.34 -0.18 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.10 -0.30 -0.15 16 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.23 34 35 36 A A A Frequencies -- 3299.5997 3303.9007 3305.9846 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8394 6.8071 IR Inten -- 0.0784 0.0031 42.1484 Raman Activ -- 48.4512 148.5928 0.0071 Depolar (P) -- 0.7500 0.2702 0.3478 Depolar (U) -- 0.8571 0.4254 0.5161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.12 0.34 -0.18 0.10 0.29 -0.15 -0.11 -0.31 0.16 5 1 -0.06 0.01 0.34 -0.04 0.01 0.23 0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.10 0.30 0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 8 1 0.05 0.01 -0.30 -0.04 -0.01 0.23 -0.05 -0.02 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.10 -0.30 0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 13 1 0.05 -0.01 -0.30 0.04 -0.01 -0.23 0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.12 -0.34 -0.18 -0.10 0.29 0.15 0.11 -0.31 -0.16 16 1 -0.06 -0.01 0.34 0.04 0.01 -0.23 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.7566 3319.3494 3372.3777 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0341 7.4688 IR Inten -- 26.5591 0.0000 6.2079 Raman Activ -- 0.0003 320.4652 0.0006 Depolar (P) -- 0.1791 0.1411 0.5280 Depolar (U) -- 0.3038 0.2472 0.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3377.9939 3378.3946 3382.8961 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4884 7.4990 IR Inten -- 0.0001 0.0001 43.2864 Raman Activ -- 124.7084 93.2882 0.0001 Depolar (P) -- 0.6436 0.7500 0.7101 Depolar (U) -- 0.7831 0.8571 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.21617 447.00696 729.89141 X 0.99991 0.00000 -0.01368 Y 0.00000 1.00000 0.00000 Z 0.01368 0.00000 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19376 0.11867 Rotational constants (GHZ): 4.58969 4.03739 2.47262 1 imaginary frequencies ignored. Zero-point vibrational energy 400734.6 (Joules/Mol) 95.77786 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 570.98 603.51 607.03 715.04 (Kelvin) 759.97 827.56 1261.02 1261.55 1303.30 1309.34 1466.80 1564.07 1578.59 1593.55 1633.32 1636.92 1676.26 1758.65 1795.28 1823.82 1968.22 2001.90 2031.60 2034.91 2266.48 2310.66 2413.89 2416.30 2418.13 2491.95 4746.65 4747.38 4753.57 4756.57 4772.07 4775.80 4852.09 4860.17 4860.75 4867.23 Zero-point correction= 0.152632 (Hartree/Particle) Thermal correction to Energy= 0.157989 Thermal correction to Enthalpy= 0.158934 Thermal correction to Gibbs Free Energy= 0.124128 Sum of electronic and zero-point Energies= -231.466690 Sum of electronic and thermal Energies= -231.461333 Sum of electronic and thermal Enthalpies= -231.460388 Sum of electronic and thermal Free Energies= -231.495194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.140 20.842 73.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.353 Vibrational 97.362 14.880 7.773 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.477 0.974 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.886 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.804261D-57 -57.094603 -131.465182 Total V=0 0.129114D+14 13.110972 30.189128 Vib (Bot) 0.214611D-69 -69.668349 -160.417302 Vib (Bot) 1 0.947607D+00 -0.023372 -0.053816 Vib (Bot) 2 0.450155D+00 -0.346638 -0.798164 Vib (Bot) 3 0.418782D+00 -0.378012 -0.870404 Vib (Bot) 4 0.415572D+00 -0.381354 -0.878100 Vib (Bot) 5 0.331589D+00 -0.479400 -1.103858 Vib (Bot) 6 0.303282D+00 -0.518154 -1.193093 Vib (Bot) 7 0.266205D+00 -0.574783 -1.323487 Vib (V=0) 0.344529D+01 0.537226 1.237009 Vib (V=0) 1 0.157143D+01 0.196295 0.451985 Vib (V=0) 2 0.117278D+01 0.069218 0.159381 Vib (V=0) 3 0.115221D+01 0.061532 0.141682 Vib (V=0) 4 0.115015D+01 0.060756 0.139896 Vib (V=0) 5 0.109996D+01 0.041377 0.095273 Vib (V=0) 6 0.108479D+01 0.035346 0.081387 Vib (V=0) 7 0.106645D+01 0.027940 0.064335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128218D+06 5.107948 11.761486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193852 0.000289790 0.000016080 2 1 0.000007628 0.000011887 0.000001489 3 6 -0.000204145 -0.000185014 0.000038745 4 1 -0.000000895 -0.000016336 0.000010937 5 1 0.000021571 -0.000029335 0.000014688 6 6 0.000200918 -0.000094459 -0.000074930 7 1 -0.000079107 0.000015781 -0.000033763 8 1 -0.000101614 0.000007841 -0.000020522 9 6 0.000194057 0.000289178 -0.000016745 10 1 -0.000006893 0.000011971 -0.000000760 11 6 -0.000201096 -0.000094270 0.000073819 12 1 0.000080013 0.000016072 0.000033948 13 1 0.000100513 0.000007299 0.000021314 14 6 0.000203210 -0.000185737 -0.000037838 15 1 0.000001783 -0.000015777 -0.000011332 16 1 -0.000022092 -0.000028891 -0.000015129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289790 RMS 0.000106929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209835 RMS 0.000056813 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 --- -0.07443 0.00548 0.01088 0.01452 0.01664 Eigenvalues --- 0.02072 0.02897 0.03083 0.04514 0.04669 Eigenvalues --- 0.04990 0.05232 0.06164 0.06301 0.06416 Eigenvalues --- 0.06666 0.06717 0.06837 0.07160 0.08336 Eigenvalues --- 0.08362 0.08702 0.10435 0.12724 0.13935 Eigenvalues --- 0.16267 0.17266 0.18084 0.36658 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39638 0.39715 0.39820 0.39822 0.47149 Eigenvalues --- 0.51473 0.54384 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R3 R2 1 -0.55186 0.55106 -0.14754 -0.14754 0.14752 R12 D35 D10 D41 D4 1 0.14752 -0.11301 -0.11301 -0.11253 -0.11252 Angle between quadratic step and forces= 69.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077447 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62537 -0.00021 0.00000 -0.00003 -0.00003 2.62534 R3 2.62541 0.00014 0.00000 -0.00007 -0.00007 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81823 0.00019 0.00000 -0.00018 -0.00018 3.81805 R7 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 3.81401 0.00016 0.00000 0.00404 0.00404 3.81805 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62541 0.00014 0.00000 -0.00007 -0.00007 2.62534 R12 2.62537 -0.00021 0.00000 -0.00003 -0.00003 2.62534 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06267 0.00002 0.00000 0.00016 0.00016 2.06283 A2 2.06254 0.00003 0.00000 0.00028 0.00028 2.06283 A3 2.10363 -0.00006 0.00000 -0.00048 -0.00048 2.10314 A4 2.07710 -0.00005 0.00000 -0.00003 -0.00003 2.07707 A5 2.07511 0.00002 0.00000 -0.00036 -0.00036 2.07474 A6 1.77711 0.00005 0.00000 0.00051 0.00051 1.77762 A7 1.98640 0.00002 0.00000 0.00011 0.00011 1.98651 A8 1.75528 0.00001 0.00000 0.00000 0.00000 1.75529 A9 1.68320 -0.00006 0.00000 -0.00003 -0.00003 1.68316 A10 2.07703 -0.00004 0.00000 0.00004 0.00004 2.07708 A11 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07475 A12 1.77799 0.00000 0.00000 -0.00036 -0.00036 1.77762 A13 1.98650 -0.00001 0.00000 0.00001 0.00001 1.98651 A14 1.75472 0.00005 0.00000 0.00056 0.00056 1.75528 A15 1.68308 0.00006 0.00000 0.00008 0.00008 1.68316 A16 2.06254 0.00003 0.00000 0.00029 0.00029 2.06283 A17 2.06267 0.00002 0.00000 0.00016 0.00016 2.06283 A18 2.10362 -0.00006 0.00000 -0.00048 -0.00048 2.10314 A19 1.77798 0.00000 0.00000 -0.00035 -0.00035 1.77762 A20 1.75470 0.00005 0.00000 0.00058 0.00058 1.75528 A21 1.68310 0.00006 0.00000 0.00006 0.00006 1.68316 A22 2.07704 -0.00004 0.00000 0.00004 0.00004 2.07708 A23 2.07494 -0.00001 0.00000 -0.00019 -0.00019 2.07475 A24 1.98650 -0.00001 0.00000 0.00001 0.00001 1.98651 A25 1.77710 0.00006 0.00000 0.00052 0.00052 1.77762 A26 1.75527 0.00001 0.00000 0.00002 0.00002 1.75529 A27 1.68321 -0.00006 0.00000 -0.00005 -0.00005 1.68316 A28 2.07711 -0.00005 0.00000 -0.00003 -0.00003 2.07707 A29 2.07510 0.00002 0.00000 -0.00036 -0.00036 2.07474 A30 1.98640 0.00002 0.00000 0.00011 0.00011 1.98651 D1 -0.31494 0.00000 0.00000 -0.00062 -0.00062 -0.31557 D2 -2.87089 0.00000 0.00000 -0.00014 -0.00014 -2.87103 D3 1.59253 0.00002 0.00000 -0.00029 -0.00029 1.59224 D4 -3.10211 0.00002 0.00000 -0.00057 -0.00057 -3.10268 D5 0.62513 0.00002 0.00000 -0.00009 -0.00009 0.62504 D6 -1.19463 0.00005 0.00000 -0.00024 -0.00024 -1.19487 D7 0.31512 0.00007 0.00000 0.00045 0.00045 0.31556 D8 2.87085 -0.00005 0.00000 0.00019 0.00019 2.87104 D9 -1.59223 0.00002 0.00000 -0.00001 -0.00001 -1.59224 D10 3.10231 0.00004 0.00000 0.00037 0.00037 3.10268 D11 -0.62515 -0.00008 0.00000 0.00011 0.00011 -0.62503 D12 1.19496 -0.00001 0.00000 -0.00009 -0.00009 1.19487 D13 0.95908 0.00005 0.00000 0.00042 0.00042 0.95950 D14 3.10396 0.00003 0.00000 0.00058 0.00058 3.10453 D15 -1.15907 0.00003 0.00000 0.00068 0.00068 -1.15839 D16 3.10396 0.00003 0.00000 0.00058 0.00058 3.10453 D17 -1.03435 0.00000 0.00000 0.00073 0.00073 -1.03362 D18 0.98581 0.00001 0.00000 0.00083 0.00083 0.98664 D19 -1.15908 0.00004 0.00000 0.00068 0.00068 -1.15839 D20 0.98580 0.00001 0.00000 0.00084 0.00084 0.98664 D21 3.00596 0.00002 0.00000 0.00094 0.00094 3.00690 D22 -0.95899 -0.00004 0.00000 -0.00051 -0.00051 -0.95950 D23 -3.10390 -0.00001 0.00000 -0.00064 -0.00064 -3.10453 D24 1.15918 -0.00003 0.00000 -0.00078 -0.00078 1.15839 D25 -3.10390 -0.00001 0.00000 -0.00063 -0.00063 -3.10453 D26 1.03438 0.00002 0.00000 -0.00076 -0.00076 1.03362 D27 -0.98573 0.00000 0.00000 -0.00091 -0.00091 -0.98664 D28 1.15918 -0.00003 0.00000 -0.00079 -0.00079 1.15839 D29 -0.98573 0.00000 0.00000 -0.00091 -0.00091 -0.98664 D30 -3.00583 -0.00002 0.00000 -0.00106 -0.00106 -3.00690 D31 -1.59219 0.00002 0.00000 -0.00005 -0.00005 -1.59224 D32 0.31513 0.00007 0.00000 0.00043 0.00043 0.31556 D33 2.87087 -0.00005 0.00000 0.00017 0.00017 2.87104 D34 1.19498 -0.00001 0.00000 -0.00011 -0.00011 1.19487 D35 3.10231 0.00004 0.00000 0.00037 0.00037 3.10268 D36 -0.62514 -0.00008 0.00000 0.00011 0.00011 -0.62503 D37 1.59249 0.00003 0.00000 -0.00025 -0.00025 1.59224 D38 -0.31496 0.00000 0.00000 -0.00060 -0.00060 -0.31557 D39 -2.87092 0.00000 0.00000 -0.00012 -0.00012 -2.87103 D40 -1.19466 0.00005 0.00000 -0.00022 -0.00022 -1.19487 D41 -3.10212 0.00002 0.00000 -0.00057 -0.00057 -3.10268 D42 0.62512 0.00002 0.00000 -0.00008 -0.00008 0.62504 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002854 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.162126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|XO213|02-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.4117953763,-0.0000393909,0.2776731021|H,-1. 8035898528,-0.000105169,1.279658537|C,-0.97708389,1.206406298,-0.25676 6758|H,-1.3009047495,2.1258163769,0.1988714283|H,-0.8229334702,1.27874 99222,-1.317434795|C,-0.976035232,-1.2063086158,-0.2563647738|H,-1.299 2475863,-2.1258064287,0.1995263438|H,-0.8218890781,-1.2787179802,-1.31 70251225|C,1.4117893766,-0.0000393932,-0.2776811019|H,1.8035448539,-0. 0001061572,-1.2796825386|C,0.9760392328,-1.206306622,0.2563697764|H,1. 2992325831,-2.1258094308,-0.19952434|H,0.8219170818,-1.2787059903,1.31 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 17:46:25 2016.