Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2064. 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. 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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 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_ OptFreq_Frozen2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Chair_TS_OptFreq_Frozen2 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4979 0.21757 0.7223 H 1.53609 1.27905 0.56361 H 2.4042 -0.33676 0.57695 C 0.31847 -0.40967 1.101 H 0.3399 -1.47531 1.2452 C -0.88734 0.24831 1.30514 H -0.96854 1.31136 1.17592 H -1.77162 -0.28309 1.59743 C -1.4979 -0.21757 -0.7223 H -1.53609 -1.27905 -0.56361 H -2.4042 0.33676 -0.57695 C -0.31847 0.40967 -1.101 H -0.3399 1.47531 -1.2452 C 0.88734 -0.24831 -1.30514 H 0.96854 -1.31136 -1.17592 H 1.77162 0.28309 -1.59743 Add virtual bond connecting atoms C9 and C6 Dist= 4.10D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.10D+00. The following ModRedundant input section has been read: B 6 9 2.2000 B B 1 14 2.2000 B Iteration 1 RMS(Cart)= 0.01278957 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 estimate D2E/DX2 ! ! R5 R(4,5) 1.0756 estimate D2E/DX2 ! ! R6 R(4,6) 1.3887 estimate D2E/DX2 ! ! R7 R(6,7) 1.074 estimate D2E/DX2 ! ! R8 R(6,8) 1.0723 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 estimate D2E/DX2 ! ! R10 R(9,10) 1.074 estimate D2E/DX2 ! ! R11 R(9,11) 1.0723 estimate D2E/DX2 ! ! R12 R(9,12) 1.3885 estimate D2E/DX2 ! ! R13 R(12,13) 1.0756 estimate D2E/DX2 ! ! R14 R(12,14) 1.3887 estimate D2E/DX2 ! ! R15 R(14,15) 1.074 estimate D2E/DX2 ! ! R16 R(14,16) 1.0723 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4433 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1317 estimate D2E/DX2 ! ! A3 A(2,1,14) 94.8317 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.425 estimate D2E/DX2 ! ! A5 A(3,1,14) 90.01 estimate D2E/DX2 ! ! A6 A(4,1,14) 85.3405 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.8534 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.3052 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.8413 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.1284 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.4203 estimate D2E/DX2 ! ! A12 A(4,6,9) 90.3008 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.4513 estimate D2E/DX2 ! ! A14 A(7,6,9) 94.525 estimate D2E/DX2 ! ! A15 A(8,6,9) 85.1915 estimate D2E/DX2 ! ! A16 A(6,9,10) 94.8317 estimate D2E/DX2 ! ! A17 A(6,9,11) 90.01 estimate D2E/DX2 ! ! A18 A(6,9,12) 85.3405 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.4433 estimate D2E/DX2 ! ! A20 A(10,9,12) 121.1317 estimate D2E/DX2 ! ! A21 A(11,9,12) 121.425 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.8534 estimate D2E/DX2 ! ! A23 A(9,12,14) 124.3052 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.8413 estimate D2E/DX2 ! ! A25 A(1,14,12) 90.3008 estimate D2E/DX2 ! ! A26 A(1,14,15) 94.525 estimate D2E/DX2 ! ! A27 A(1,14,16) 85.1915 estimate D2E/DX2 ! ! A28 A(12,14,15) 121.1284 estimate D2E/DX2 ! ! A29 A(12,14,16) 121.4203 estimate D2E/DX2 ! ! A30 A(15,14,16) 117.4513 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9771 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0153 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0175 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9793 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 87.1398 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -92.822 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -65.3152 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 173.4198 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 56.1997 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 177.1344 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 55.8694 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -61.3507 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 55.5942 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -65.6708 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 177.109 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0331 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 179.9848 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 95.4375 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -179.9949 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 0.023 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -84.5243 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 65.3152 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -177.1344 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -55.5942 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -173.4198 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -55.8694 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 65.6708 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -56.1997 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 61.3507 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -177.109 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -87.1398 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 92.822 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -179.9771 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -0.0153 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 0.0175 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 179.9793 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -95.4375 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 0.0331 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -179.9848 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 84.5243 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 179.9949 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -0.023 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502458 0.219535 0.737571 2 1 0 1.541015 1.281205 0.580274 3 1 0 2.408574 -0.334914 0.591513 4 6 0 0.322809 -0.407802 1.115428 5 1 0 0.343880 -1.473643 1.258224 6 6 0 -0.882777 0.250316 1.320398 7 1 0 -0.963621 1.313565 1.192568 8 1 0 -1.767244 -0.281169 1.611976 9 6 0 -1.502458 -0.219535 -0.737571 10 1 0 -1.541015 -1.281205 -0.580274 11 1 0 -2.408574 0.334914 -0.591513 12 6 0 -0.322809 0.407802 -1.115428 13 1 0 -0.343880 1.473643 -1.258224 14 6 0 0.882777 -0.250316 -1.320398 15 1 0 0.963621 -1.313565 -1.192568 16 1 0 1.767244 0.281169 -1.611976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072285 1.834291 0.000000 4 C 1.388488 2.150154 2.151794 0.000000 5 H 2.116656 3.079275 2.450341 1.075570 0.000000 6 C 2.455601 2.735924 3.421514 1.388729 2.116739 7 H 2.735958 2.578595 3.801375 2.150338 3.079350 8 H 3.421438 3.801315 4.299034 2.151957 2.450302 9 C 3.376143 3.640283 4.132306 2.607805 2.994152 10 H 3.640283 4.172736 4.227033 2.666847 2.640064 11 H 4.132306 4.227033 5.005312 3.305409 3.777355 12 C 2.607805 2.666847 3.305409 2.461452 3.101376 13 H 2.994152 2.640064 3.777355 3.101376 3.935990 14 C 2.200000 2.528119 2.447574 2.504318 2.904519 15 H 2.523129 3.195181 2.495715 2.560838 2.533000 16 H 2.365224 2.420168 2.376179 3.162247 3.652859 6 7 8 9 10 6 C 0.000000 7 H 1.073953 0.000000 8 H 1.072276 1.834363 0.000000 9 C 2.200000 2.523129 2.365224 0.000000 10 H 2.528119 3.195181 2.420168 1.073952 0.000000 11 H 2.447574 2.495715 2.376179 1.072285 1.834291 12 C 2.504318 2.560838 3.162247 1.388488 2.150154 13 H 2.904519 2.533000 3.652859 2.116656 3.079275 14 C 3.215837 3.488539 3.952515 2.455601 2.735924 15 H 3.488539 4.037938 4.048325 2.735958 2.578595 16 H 3.952515 4.048325 4.816918 3.421438 3.801315 11 12 13 14 15 11 H 0.000000 12 C 2.151794 0.000000 13 H 2.450341 1.075570 0.000000 14 C 3.421514 1.388729 2.116739 0.000000 15 H 3.801375 2.150338 3.079350 1.073953 0.000000 16 H 4.299034 2.151957 2.450302 1.072276 1.834363 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502458 0.219535 0.737571 2 1 0 1.541015 1.281205 0.580274 3 1 0 2.408574 -0.334914 0.591513 4 6 0 0.322809 -0.407802 1.115428 5 1 0 0.343880 -1.473643 1.258224 6 6 0 -0.882777 0.250316 1.320398 7 1 0 -0.963621 1.313565 1.192568 8 1 0 -1.767244 -0.281169 1.611976 9 6 0 -1.502458 -0.219535 -0.737571 10 1 0 -1.541015 -1.281205 -0.580274 11 1 0 -2.408574 0.334914 -0.591513 12 6 0 -0.322809 0.407802 -1.115428 13 1 0 -0.343880 1.473643 -1.258224 14 6 0 0.882777 -0.250316 -1.320398 15 1 0 0.963621 -1.313565 -1.192568 16 1 0 1.767244 0.281169 -1.611976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5084636 4.1424445 2.5560885 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8026095602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.556560368 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17487 -11.17462 -11.16646 -11.16626 -11.15322 Alpha occ. eigenvalues -- -11.15266 -1.10408 -1.02376 -0.95455 -0.87088 Alpha occ. eigenvalues -- -0.76103 -0.76046 -0.65165 -0.63702 -0.61545 Alpha occ. eigenvalues -- -0.58286 -0.54376 -0.51521 -0.50557 -0.49696 Alpha occ. eigenvalues -- -0.49344 -0.28520 -0.27309 Alpha virt. eigenvalues -- 0.13415 0.19855 0.26563 0.27053 0.27596 Alpha virt. eigenvalues -- 0.29686 0.32815 0.33623 0.36962 0.37544 Alpha virt. eigenvalues -- 0.38300 0.38400 0.43191 0.52733 0.55516 Alpha virt. eigenvalues -- 0.57241 0.61746 0.88517 0.88965 0.91491 Alpha virt. eigenvalues -- 0.95113 0.95706 1.00773 1.04479 1.05872 Alpha virt. eigenvalues -- 1.06314 1.09025 1.12148 1.14270 1.18540 Alpha virt. eigenvalues -- 1.22204 1.29451 1.30195 1.32844 1.35022 Alpha virt. eigenvalues -- 1.35336 1.37846 1.41851 1.42222 1.42781 Alpha virt. eigenvalues -- 1.48345 1.55665 1.59365 1.65195 1.73845 Alpha virt. eigenvalues -- 1.82030 1.83684 2.12376 2.22940 2.26800 Alpha virt. eigenvalues -- 2.71492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347194 0.397209 0.391725 0.467117 -0.039062 -0.094453 2 H 0.397209 0.459168 -0.020541 -0.050639 0.001843 0.001821 3 H 0.391725 -0.020541 0.451708 -0.046130 -0.001323 0.002407 4 C 0.467117 -0.050639 -0.046130 5.391291 0.405232 0.472688 5 H -0.039062 0.001843 -0.001323 0.405232 0.452386 -0.038135 6 C -0.094453 0.001821 0.002407 0.472688 -0.038135 5.377962 7 H 0.001725 0.001399 0.000011 -0.051475 0.001861 0.399516 8 H 0.002411 0.000008 -0.000044 -0.046052 -0.001353 0.393547 9 C -0.012282 0.000323 0.000034 -0.061388 0.000581 0.039835 10 H 0.000323 0.000006 -0.000001 -0.001795 0.000653 -0.010473 11 H 0.000034 -0.000001 0.000000 0.000873 0.000008 -0.006619 12 C -0.061388 -0.001795 0.000873 -0.146465 0.001120 -0.080268 13 H 0.000581 0.000653 0.000008 0.001120 0.000010 0.000497 14 C 0.039835 -0.010473 -0.006619 -0.080268 0.000497 -0.022108 15 H -0.011399 0.000638 -0.000230 -0.003282 0.000602 0.000617 16 H -0.008262 -0.000547 -0.001245 0.000297 0.000017 0.000152 7 8 9 10 11 12 1 C 0.001725 0.002411 -0.012282 0.000323 0.000034 -0.061388 2 H 0.001399 0.000008 0.000323 0.000006 -0.000001 -0.001795 3 H 0.000011 -0.000044 0.000034 -0.000001 0.000000 0.000873 4 C -0.051475 -0.046052 -0.061388 -0.001795 0.000873 -0.146465 5 H 0.001861 -0.001353 0.000581 0.000653 0.000008 0.001120 6 C 0.399516 0.393547 0.039835 -0.010473 -0.006619 -0.080268 7 H 0.463907 -0.020348 -0.011399 0.000638 -0.000230 -0.003282 8 H -0.020348 0.453819 -0.008262 -0.000547 -0.001245 0.000297 9 C -0.011399 -0.008262 5.347194 0.397209 0.391725 0.467117 10 H 0.000638 -0.000547 0.397209 0.459168 -0.020541 -0.050639 11 H -0.000230 -0.001245 0.391725 -0.020541 0.451708 -0.046130 12 C -0.003282 0.000297 0.467117 -0.050639 -0.046130 5.391291 13 H 0.000602 0.000017 -0.039062 0.001843 -0.001323 0.405232 14 C 0.000617 0.000152 -0.094453 0.001821 0.002407 0.472688 15 H 0.000005 -0.000005 0.001725 0.001399 0.000011 -0.051475 16 H -0.000005 0.000000 0.002411 0.000008 -0.000044 -0.046052 13 14 15 16 1 C 0.000581 0.039835 -0.011399 -0.008262 2 H 0.000653 -0.010473 0.000638 -0.000547 3 H 0.000008 -0.006619 -0.000230 -0.001245 4 C 0.001120 -0.080268 -0.003282 0.000297 5 H 0.000010 0.000497 0.000602 0.000017 6 C 0.000497 -0.022108 0.000617 0.000152 7 H 0.000602 0.000617 0.000005 -0.000005 8 H 0.000017 0.000152 -0.000005 0.000000 9 C -0.039062 -0.094453 0.001725 0.002411 10 H 0.001843 0.001821 0.001399 0.000008 11 H -0.001323 0.002407 0.000011 -0.000044 12 C 0.405232 0.472688 -0.051475 -0.046052 13 H 0.452386 -0.038135 0.001861 -0.001353 14 C -0.038135 5.377962 0.399516 0.393547 15 H 0.001861 0.399516 0.463907 -0.020348 16 H -0.001353 0.393547 -0.020348 0.453819 Mulliken charges: 1 1 C -0.421307 2 H 0.220926 3 H 0.229367 4 C -0.251127 5 H 0.215064 6 C -0.436986 7 H 0.216459 8 H 0.227604 9 C -0.421307 10 H 0.220926 11 H 0.229367 12 C -0.251127 13 H 0.215064 14 C -0.436986 15 H 0.216459 16 H 0.227604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028986 4 C -0.036063 6 C 0.007077 9 C 0.028986 12 C -0.036063 14 C 0.007077 Electronic spatial extent (au): = 559.9709 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= -35.4147 YY= -35.8210 ZZ= -47.3048 XY= -0.0585 XZ= -2.5713 YZ= -0.7875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0988 YY= 3.6925 ZZ= -7.7913 XY= -0.0585 XZ= -2.5713 YZ= -0.7875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.7737 YYYY= -91.8420 ZZZZ= -377.8972 XXXY= -1.5442 XXXZ= -13.4753 YYYX= 1.2127 YYYZ= -1.6408 ZZZX= -14.3349 ZZZY= -4.3914 XXYY= -70.6597 XXZZ= -116.7565 YYZZ= -70.7678 XXYZ= -3.2268 YYXZ= -2.0619 ZZXY= 1.4389 N-N= 2.328026095602D+02 E-N=-1.003828379639D+03 KE= 2.312361879930D+02 Symmetry AG KE= 1.141462567203D+02 Symmetry AU KE= 1.170899312728D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031330716 -0.024058120 -0.022576664 2 1 0.002756559 -0.000553674 0.009135083 3 1 0.001844446 0.001483096 0.010134382 4 6 0.019950197 0.016158011 0.090646082 5 1 -0.000017053 0.000237709 -0.000649146 6 6 0.011431331 -0.025086107 -0.027195464 7 1 0.001416234 -0.000821896 0.010001648 8 1 0.003916575 0.001845812 0.013050999 9 6 0.031330716 0.024058120 0.022576664 10 1 -0.002756559 0.000553674 -0.009135083 11 1 -0.001844446 -0.001483096 -0.010134382 12 6 -0.019950197 -0.016158011 -0.090646082 13 1 0.000017053 -0.000237709 0.000649146 14 6 -0.011431331 0.025086107 0.027195464 15 1 -0.001416234 0.000821896 -0.010001648 16 1 -0.003916575 -0.001845812 -0.013050999 ------------------------------------------------------------------- Cartesian Forces: Max 0.090646082 RMS 0.023217655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036724221 RMS 0.011365499 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00842 0.01836 0.02239 0.02239 0.03524 Eigenvalues --- 0.03703 0.04461 0.04783 0.05553 0.05820 Eigenvalues --- 0.05901 0.05979 0.06072 0.07749 0.08044 Eigenvalues --- 0.08057 0.08106 0.08135 0.08223 0.08445 Eigenvalues --- 0.09611 0.10307 0.10401 0.12109 0.16000 Eigenvalues --- 0.16000 0.16560 0.21987 0.36535 0.36535 Eigenvalues --- 0.36735 0.36735 0.36735 0.36735 0.36943 Eigenvalues --- 0.36943 0.36944 0.36944 0.42251 0.44154 Eigenvalues --- 0.47541 0.47583 RFO step: Lambda=-7.51830462D-02 EMin= 8.41748731D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.07242480 RMS(Int)= 0.00147299 Iteration 2 RMS(Cart)= 0.00129543 RMS(Int)= 0.00105306 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00105306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105306 ClnCor: largest displacement from symmetrization is 3.64D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00179 0.00000 -0.00256 -0.00256 2.02692 R2 2.02632 -0.00059 0.00000 -0.00084 -0.00084 2.02549 R3 2.62386 -0.01830 0.00000 -0.02105 -0.02105 2.60281 R4 4.15740 0.03672 0.00000 0.17241 0.17241 4.32981 R5 2.03253 -0.00032 0.00000 -0.00046 -0.00046 2.03207 R6 2.62432 -0.02104 0.00000 -0.02421 -0.02421 2.60011 R7 2.02948 -0.00211 0.00000 -0.00302 -0.00302 2.02645 R8 2.02631 -0.00060 0.00000 -0.00085 -0.00085 2.02546 R9 4.15740 0.03672 0.00000 0.17241 0.17241 4.32981 R10 2.02947 -0.00179 0.00000 -0.00256 -0.00256 2.02692 R11 2.02632 -0.00059 0.00000 -0.00084 -0.00084 2.02549 R12 2.62386 -0.01830 0.00000 -0.02105 -0.02105 2.60281 R13 2.03253 -0.00032 0.00000 -0.00046 -0.00046 2.03207 R14 2.62432 -0.02104 0.00000 -0.02421 -0.02421 2.60011 R15 2.02948 -0.00211 0.00000 -0.00302 -0.00302 2.02645 R16 2.02631 -0.00060 0.00000 -0.00085 -0.00085 2.02546 A1 2.04977 -0.00017 0.00000 -0.00050 -0.00099 2.04878 A2 2.11415 0.00205 0.00000 0.00746 0.00620 2.12035 A3 1.65513 -0.00988 0.00000 -0.02383 -0.02421 1.63091 A4 2.11927 -0.00188 0.00000 -0.00694 -0.00957 2.10970 A5 1.57097 0.00605 0.00000 0.03211 0.03215 1.60312 A6 1.48947 0.01901 0.00000 0.07607 0.07694 1.56641 A7 2.05693 0.00197 0.00000 0.00785 0.00804 2.06497 A8 2.16954 -0.00423 0.00000 -0.01649 -0.01994 2.14959 A9 2.05672 0.00225 0.00000 0.00859 0.00879 2.06551 A10 2.11409 0.00280 0.00000 0.00825 0.00715 2.12124 A11 2.11918 -0.00212 0.00000 -0.00722 -0.00938 2.10981 A12 1.57605 0.00564 0.00000 0.03987 0.04112 1.61716 A13 2.04991 -0.00069 0.00000 -0.00106 -0.00146 2.04845 A14 1.64977 -0.00898 0.00000 -0.02116 -0.02160 1.62818 A15 1.48687 0.01729 0.00000 0.05908 0.05893 1.54580 A16 1.65513 -0.00988 0.00000 -0.02383 -0.02421 1.63091 A17 1.57097 0.00605 0.00000 0.03211 0.03215 1.60312 A18 1.48947 0.01901 0.00000 0.07607 0.07694 1.56641 A19 2.04977 -0.00017 0.00000 -0.00050 -0.00099 2.04878 A20 2.11415 0.00205 0.00000 0.00746 0.00620 2.12035 A21 2.11927 -0.00188 0.00000 -0.00694 -0.00957 2.10970 A22 2.05693 0.00197 0.00000 0.00785 0.00804 2.06497 A23 2.16954 -0.00423 0.00000 -0.01649 -0.01994 2.14959 A24 2.05672 0.00225 0.00000 0.00859 0.00879 2.06551 A25 1.57605 0.00564 0.00000 0.03987 0.04112 1.61716 A26 1.64977 -0.00898 0.00000 -0.02116 -0.02160 1.62818 A27 1.48687 0.01729 0.00000 0.05908 0.05893 1.54580 A28 2.11409 0.00280 0.00000 0.00825 0.00715 2.12124 A29 2.11918 -0.00212 0.00000 -0.00722 -0.00938 2.10981 A30 2.04991 -0.00069 0.00000 -0.00106 -0.00146 2.04845 D1 3.14119 0.00454 0.00000 0.03438 0.03465 -3.10734 D2 0.00027 0.02016 0.00000 0.12009 0.12008 0.12035 D3 -0.00031 -0.01425 0.00000 -0.06849 -0.06830 -0.06861 D4 -3.14123 0.00137 0.00000 0.01722 0.01713 -3.12410 D5 1.52088 0.00478 0.00000 0.01694 0.01635 1.53723 D6 -1.62005 0.02040 0.00000 0.10265 0.10178 -1.51827 D7 -1.13996 0.00228 0.00000 0.01179 0.01035 -1.12962 D8 3.02675 -0.00058 0.00000 0.00083 0.00077 3.02752 D9 0.98087 -0.00117 0.00000 -0.00195 -0.00120 0.97967 D10 3.09158 0.00232 0.00000 0.01029 0.00981 3.10139 D11 0.97511 -0.00055 0.00000 -0.00068 0.00023 0.97533 D12 -1.07077 -0.00114 0.00000 -0.00345 -0.00174 -1.07252 D13 0.97030 0.00573 0.00000 0.02412 0.02123 0.99153 D14 -1.14617 0.00286 0.00000 0.01316 0.01165 -1.13452 D15 3.09114 0.00227 0.00000 0.01038 0.00968 3.10082 D16 -0.00058 -0.02024 0.00000 -0.12047 -0.12049 -0.12107 D17 3.14133 -0.00330 0.00000 -0.02636 -0.02622 3.11511 D18 1.66570 -0.02715 0.00000 -0.12049 -0.11998 1.54572 D19 -3.14150 -0.00463 0.00000 -0.03476 -0.03503 3.10665 D20 0.00040 0.01231 0.00000 0.05934 0.05924 0.05964 D21 -1.47523 -0.01153 0.00000 -0.03479 -0.03453 -1.50975 D22 1.13996 -0.00228 0.00000 -0.01179 -0.01035 1.12962 D23 -3.09158 -0.00232 0.00000 -0.01029 -0.00981 -3.10139 D24 -0.97030 -0.00573 0.00000 -0.02412 -0.02123 -0.99153 D25 -3.02675 0.00058 0.00000 -0.00083 -0.00077 -3.02752 D26 -0.97511 0.00055 0.00000 0.00068 -0.00023 -0.97533 D27 1.14617 -0.00286 0.00000 -0.01316 -0.01165 1.13452 D28 -0.98087 0.00117 0.00000 0.00195 0.00120 -0.97967 D29 1.07077 0.00114 0.00000 0.00345 0.00174 1.07252 D30 -3.09114 -0.00227 0.00000 -0.01038 -0.00968 -3.10082 D31 -1.52088 -0.00478 0.00000 -0.01694 -0.01635 -1.53723 D32 1.62005 -0.02040 0.00000 -0.10265 -0.10178 1.51827 D33 -3.14119 -0.00454 0.00000 -0.03438 -0.03465 3.10734 D34 -0.00027 -0.02016 0.00000 -0.12009 -0.12008 -0.12035 D35 0.00031 0.01425 0.00000 0.06849 0.06830 0.06861 D36 3.14123 -0.00137 0.00000 -0.01722 -0.01713 3.12410 D37 -1.66570 0.02715 0.00000 0.12049 0.11998 -1.54572 D38 0.00058 0.02024 0.00000 0.12047 0.12049 0.12107 D39 -3.14133 0.00330 0.00000 0.02636 0.02622 -3.11511 D40 1.47523 0.01153 0.00000 0.03479 0.03453 1.50975 D41 3.14150 0.00463 0.00000 0.03476 0.03503 -3.10665 D42 -0.00040 -0.01231 0.00000 -0.05934 -0.05924 -0.05964 Item Value Threshold Converged? Maximum Force 0.036724 0.000450 NO RMS Force 0.011365 0.000300 NO Maximum Displacement 0.263843 0.001800 NO RMS Displacement 0.072681 0.001200 NO Predicted change in Energy=-4.087079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485018 0.199737 0.783032 2 1 0 1.522864 1.260549 0.629044 3 1 0 2.398574 -0.348413 0.665605 4 6 0 0.340247 -0.421856 1.230480 5 1 0 0.368572 -1.483699 1.397844 6 6 0 -0.861695 0.231092 1.379285 7 1 0 -0.942029 1.293298 1.255969 8 1 0 -1.736264 -0.294348 1.707697 9 6 0 -1.485018 -0.199737 -0.783032 10 1 0 -1.522864 -1.260549 -0.629044 11 1 0 -2.398574 0.348413 -0.665605 12 6 0 -0.340247 0.421856 -1.230480 13 1 0 -0.368572 1.483699 -1.397844 14 6 0 0.861695 -0.231092 -1.379285 15 1 0 0.942029 -1.293298 -1.255969 16 1 0 1.736264 0.294348 -1.707697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072598 0.000000 3 H 1.071841 1.832202 0.000000 4 C 1.377349 2.142615 2.135694 0.000000 5 H 2.111494 3.074792 2.438434 1.075325 0.000000 6 C 2.421480 2.703473 3.387406 1.375918 2.110548 7 H 2.703720 2.543581 3.768736 2.141643 3.074007 8 H 3.387593 3.768702 4.264477 2.134454 2.437396 9 C 3.381309 3.629566 4.147643 2.726749 3.136969 10 H 3.629566 4.149118 4.229159 2.762683 2.781295 11 H 4.147643 4.229159 5.026959 3.419005 3.907884 12 C 2.726749 2.762683 3.419005 2.689098 3.322899 13 H 3.136969 2.781295 3.907884 3.322899 4.143032 14 C 2.291235 2.587570 2.560730 2.668178 3.086202 15 H 2.584863 3.226883 2.589745 2.702588 2.721733 16 H 2.505155 2.537605 2.546440 3.330870 3.830981 6 7 8 9 10 6 C 0.000000 7 H 1.072353 0.000000 8 H 1.071826 1.831799 0.000000 9 C 2.291235 2.584863 2.505155 0.000000 10 H 2.587570 3.226883 2.537605 1.072598 0.000000 11 H 2.560730 2.589745 2.546440 1.071841 1.832202 12 C 2.668178 2.702588 3.330870 1.377349 2.142615 13 H 3.086202 2.721733 3.830981 2.111494 3.074792 14 C 3.285330 3.538608 4.035201 2.421480 2.703473 15 H 3.538608 4.068166 4.117580 2.703720 2.543581 16 H 4.035201 4.117580 4.906111 3.387593 3.768702 11 12 13 14 15 11 H 0.000000 12 C 2.135694 0.000000 13 H 2.438434 1.075325 0.000000 14 C 3.387406 1.375918 2.110548 0.000000 15 H 3.768736 2.141643 3.074007 1.072353 0.000000 16 H 4.264477 2.134454 2.437396 1.071826 1.831799 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485018 0.199737 0.783032 2 1 0 1.522864 1.260549 0.629044 3 1 0 2.398574 -0.348413 0.665605 4 6 0 0.340247 -0.421856 1.230480 5 1 0 0.368572 -1.483699 1.397844 6 6 0 -0.861695 0.231092 1.379285 7 1 0 -0.942029 1.293298 1.255969 8 1 0 -1.736264 -0.294348 1.707697 9 6 0 -1.485018 -0.199737 -0.783032 10 1 0 -1.522864 -1.260549 -0.629044 11 1 0 -2.398574 0.348413 -0.665605 12 6 0 -0.340247 0.421856 -1.230480 13 1 0 -0.368572 1.483699 -1.397844 14 6 0 0.861695 -0.231092 -1.379285 15 1 0 0.942029 -1.293298 -1.255969 16 1 0 1.736264 0.294348 -1.707697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4860289 3.8141300 2.4135605 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3316405197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002264 0.000800 0.000702 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589639450 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016233495 -0.018151728 -0.027512234 2 1 0.001852611 -0.000057434 0.006710807 3 1 0.002427702 0.002119134 0.006373079 4 6 0.011211452 0.012224618 0.045036585 5 1 0.000134829 0.000171783 0.000101675 6 6 -0.004453281 -0.018420599 -0.028611749 7 1 0.001436155 0.000006066 0.007026921 8 1 0.001513422 0.002551208 0.009068962 9 6 0.016233495 0.018151728 0.027512234 10 1 -0.001852611 0.000057434 -0.006710807 11 1 -0.002427702 -0.002119134 -0.006373079 12 6 -0.011211452 -0.012224618 -0.045036585 13 1 -0.000134829 -0.000171783 -0.000101675 14 6 0.004453281 0.018420599 0.028611749 15 1 -0.001436155 -0.000006066 -0.007026921 16 1 -0.001513422 -0.002551208 -0.009068962 ------------------------------------------------------------------- Cartesian Forces: Max 0.045036585 RMS 0.014538975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013542417 RMS 0.004952128 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.31D-02 DEPred=-4.09D-02 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D-01 1.4222D+00 Trust test= 8.09D-01 RLast= 4.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00780 0.01841 0.02244 0.02247 0.03560 Eigenvalues --- 0.04096 0.04863 0.04867 0.05598 0.05871 Eigenvalues --- 0.05926 0.05928 0.07780 0.08059 0.08078 Eigenvalues --- 0.08096 0.08104 0.08142 0.08185 0.08937 Eigenvalues --- 0.09169 0.10271 0.11342 0.14392 0.15880 Eigenvalues --- 0.15945 0.16393 0.22012 0.36535 0.36535 Eigenvalues --- 0.36719 0.36735 0.36735 0.36735 0.36943 Eigenvalues --- 0.36943 0.36944 0.36954 0.42870 0.44521 Eigenvalues --- 0.47563 0.47650 RFO step: Lambda=-1.87396323D-02 EMin= 7.80170160D-03 Quartic linear search produced a step of 1.07912. Iteration 1 RMS(Cart)= 0.07700798 RMS(Int)= 0.01435066 Iteration 2 RMS(Cart)= 0.00977336 RMS(Int)= 0.00562044 Iteration 3 RMS(Cart)= 0.00009294 RMS(Int)= 0.00561960 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00561960 ClnCor: largest displacement from symmetrization is 6.83D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02692 -0.00095 -0.00276 -0.00087 -0.00363 2.02329 R2 2.02549 0.00029 -0.00091 0.00286 0.00195 2.02744 R3 2.60281 -0.00426 -0.02272 0.01599 -0.00673 2.59608 R4 4.32981 0.00646 0.18605 -0.20236 -0.01631 4.31350 R5 2.03207 -0.00015 -0.00050 -0.00004 -0.00054 2.03153 R6 2.60011 -0.00483 -0.02613 0.01866 -0.00746 2.59264 R7 2.02645 -0.00091 -0.00326 0.00012 -0.00314 2.02331 R8 2.02546 0.00029 -0.00092 0.00291 0.00199 2.02745 R9 4.32981 0.00646 0.18605 -0.20236 -0.01631 4.31350 R10 2.02692 -0.00095 -0.00276 -0.00087 -0.00363 2.02329 R11 2.02549 0.00029 -0.00091 0.00286 0.00195 2.02744 R12 2.60281 -0.00426 -0.02272 0.01599 -0.00673 2.59608 R13 2.03207 -0.00015 -0.00050 -0.00004 -0.00054 2.03153 R14 2.60011 -0.00483 -0.02613 0.01866 -0.00746 2.59264 R15 2.02645 -0.00091 -0.00326 0.00012 -0.00314 2.02331 R16 2.02546 0.00029 -0.00092 0.00291 0.00199 2.02745 A1 2.04878 -0.00043 -0.00107 -0.00781 -0.01491 2.03387 A2 2.12035 -0.00020 0.00669 -0.01845 -0.02283 2.09752 A3 1.63091 -0.00388 -0.02613 0.02714 0.00195 1.63286 A4 2.10970 -0.00039 -0.01032 0.01385 -0.01148 2.09822 A5 1.60312 0.00411 0.03469 0.04701 0.07974 1.68286 A6 1.56641 0.00969 0.08303 0.04969 0.13487 1.70128 A7 2.06497 0.00012 0.00868 -0.00877 0.00086 2.06583 A8 2.14959 -0.00118 -0.02152 0.00974 -0.02767 2.12192 A9 2.06551 0.00052 0.00949 -0.00572 0.00471 2.07022 A10 2.12124 0.00011 0.00772 -0.01858 -0.02015 2.10109 A11 2.10981 -0.00031 -0.01012 0.01654 -0.00777 2.10204 A12 1.61716 0.00309 0.04437 0.03920 0.08619 1.70335 A13 2.04845 -0.00070 -0.00157 -0.00990 -0.01868 2.02977 A14 1.62818 -0.00345 -0.02330 0.02770 0.00483 1.63300 A15 1.54580 0.01011 0.06359 0.06364 0.12481 1.67061 A16 1.63091 -0.00388 -0.02613 0.02714 0.00195 1.63286 A17 1.60312 0.00411 0.03469 0.04701 0.07974 1.68286 A18 1.56641 0.00969 0.08303 0.04969 0.13487 1.70128 A19 2.04878 -0.00043 -0.00107 -0.00781 -0.01491 2.03387 A20 2.12035 -0.00020 0.00669 -0.01845 -0.02283 2.09752 A21 2.10970 -0.00039 -0.01032 0.01385 -0.01148 2.09822 A22 2.06497 0.00012 0.00868 -0.00877 0.00086 2.06583 A23 2.14959 -0.00118 -0.02152 0.00974 -0.02767 2.12192 A24 2.06551 0.00052 0.00949 -0.00572 0.00471 2.07022 A25 1.61716 0.00309 0.04437 0.03920 0.08619 1.70335 A26 1.62818 -0.00345 -0.02330 0.02770 0.00483 1.63300 A27 1.54580 0.01011 0.06359 0.06364 0.12481 1.67061 A28 2.12124 0.00011 0.00772 -0.01858 -0.02015 2.10109 A29 2.10981 -0.00031 -0.01012 0.01654 -0.00777 2.10204 A30 2.04845 -0.00070 -0.00157 -0.00990 -0.01868 2.02977 D1 -3.10734 0.00382 0.03739 0.07515 0.11165 -2.99569 D2 0.12035 0.01138 0.12958 0.14129 0.26829 0.38864 D3 -0.06861 -0.00814 -0.07371 -0.07123 -0.14319 -0.21180 D4 -3.12410 -0.00058 0.01848 -0.00510 0.01346 -3.11065 D5 1.53723 0.00244 0.01764 0.01350 0.03024 1.56747 D6 -1.51827 0.01000 0.10984 0.07963 0.18689 -1.33138 D7 -1.12962 0.00026 0.01117 0.00090 0.00454 -1.12507 D8 3.02752 0.00016 0.00083 0.01331 0.01346 3.04098 D9 0.97967 0.00034 -0.00130 0.01989 0.02112 1.00079 D10 3.10139 0.00061 0.01058 0.00292 0.01089 3.11227 D11 0.97533 0.00051 0.00025 0.01532 0.01981 0.99514 D12 -1.07252 0.00069 -0.00188 0.02190 0.02746 -1.04505 D13 0.99153 0.00060 0.02291 -0.01335 -0.00347 0.98806 D14 -1.13452 0.00050 0.01258 -0.00094 0.00545 -1.12907 D15 3.10082 0.00068 0.01045 0.00564 0.01311 3.11392 D16 -0.12107 -0.01141 -0.13002 -0.14073 -0.26868 -0.38975 D17 3.11511 0.00008 -0.02829 0.01269 -0.01560 3.09951 D18 1.54572 -0.01354 -0.12948 -0.08572 -0.21321 1.33251 D19 3.10665 -0.00383 -0.03780 -0.07444 -0.11148 2.99518 D20 0.05964 0.00766 0.06393 0.07898 0.14161 0.20125 D21 -1.50975 -0.00596 -0.03726 -0.01943 -0.05600 -1.56575 D22 1.12962 -0.00026 -0.01117 -0.00090 -0.00454 1.12507 D23 -3.10139 -0.00061 -0.01058 -0.00292 -0.01089 -3.11227 D24 -0.99153 -0.00060 -0.02291 0.01335 0.00347 -0.98806 D25 -3.02752 -0.00016 -0.00083 -0.01331 -0.01346 -3.04098 D26 -0.97533 -0.00051 -0.00025 -0.01532 -0.01981 -0.99514 D27 1.13452 -0.00050 -0.01258 0.00094 -0.00545 1.12907 D28 -0.97967 -0.00034 0.00130 -0.01989 -0.02112 -1.00079 D29 1.07252 -0.00069 0.00188 -0.02190 -0.02746 1.04505 D30 -3.10082 -0.00068 -0.01045 -0.00564 -0.01311 -3.11392 D31 -1.53723 -0.00244 -0.01764 -0.01350 -0.03024 -1.56747 D32 1.51827 -0.01000 -0.10984 -0.07963 -0.18689 1.33138 D33 3.10734 -0.00382 -0.03739 -0.07515 -0.11165 2.99569 D34 -0.12035 -0.01138 -0.12958 -0.14129 -0.26829 -0.38864 D35 0.06861 0.00814 0.07371 0.07123 0.14319 0.21180 D36 3.12410 0.00058 -0.01848 0.00510 -0.01346 3.11065 D37 -1.54572 0.01354 0.12948 0.08572 0.21321 -1.33251 D38 0.12107 0.01141 0.13002 0.14073 0.26868 0.38975 D39 -3.11511 -0.00008 0.02829 -0.01269 0.01560 -3.09951 D40 1.50975 0.00596 0.03726 0.01943 0.05600 1.56575 D41 -3.10665 0.00383 0.03780 0.07444 0.11148 -2.99518 D42 -0.05964 -0.00766 -0.06393 -0.07898 -0.14161 -0.20125 Item Value Threshold Converged? Maximum Force 0.013542 0.000450 NO RMS Force 0.004952 0.000300 NO Maximum Displacement 0.337624 0.001800 NO RMS Displacement 0.082314 0.001200 NO Predicted change in Energy=-1.425446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452152 0.154642 0.780214 2 1 0 1.492340 1.219042 0.671656 3 1 0 2.388345 -0.367409 0.734822 4 6 0 0.356265 -0.439807 1.357241 5 1 0 0.401843 -1.491259 1.576507 6 6 0 -0.863090 0.187710 1.398337 7 1 0 -0.926653 1.253472 1.317783 8 1 0 -1.716022 -0.308879 1.819020 9 6 0 -1.452152 -0.154642 -0.780214 10 1 0 -1.492340 -1.219042 -0.671656 11 1 0 -2.388345 0.367409 -0.734822 12 6 0 -0.356265 0.439807 -1.357241 13 1 0 -0.401843 1.491259 -1.576507 14 6 0 0.863090 -0.187710 -1.398337 15 1 0 0.926653 -1.253472 -1.317783 16 1 0 1.716022 0.308879 -1.819020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070677 0.000000 3 H 1.072873 1.823086 0.000000 4 C 1.373789 2.124258 2.126498 0.000000 5 H 2.108606 3.058377 2.432625 1.075038 0.000000 6 C 2.396563 2.672033 3.364557 1.371967 2.109677 7 H 2.674905 2.504034 3.735815 2.124766 3.060292 8 H 3.366198 3.734243 4.245555 2.127147 2.437660 9 C 3.311430 3.558787 4.134008 2.814321 3.282983 10 H 3.558787 4.081305 4.214638 2.853239 2.952333 11 H 4.134008 4.214638 5.051395 3.544180 4.072105 12 C 2.814321 2.853239 3.544180 2.941059 3.593135 13 H 3.282983 2.952333 4.072105 3.593135 4.413935 14 C 2.282605 2.580655 2.628510 2.813118 3.280501 15 H 2.580799 3.223538 2.671112 2.853619 2.951081 16 H 2.617143 2.661183 2.726077 3.535265 4.061671 6 7 8 9 10 6 C 0.000000 7 H 1.070690 0.000000 8 H 1.072878 1.820793 0.000000 9 C 2.282605 2.580799 2.617143 0.000000 10 H 2.580655 3.223538 2.661183 1.070677 0.000000 11 H 2.628510 2.671112 2.726077 1.072873 1.823086 12 C 2.813118 2.853619 3.535265 1.373789 2.124258 13 H 3.280501 2.951081 4.061671 2.108606 3.058377 14 C 3.307873 3.557737 4.125274 2.396563 2.672033 15 H 3.557737 4.082366 4.208980 2.674905 2.504034 16 H 4.125274 4.208980 5.039433 3.366198 3.734243 11 12 13 14 15 11 H 0.000000 12 C 2.126498 0.000000 13 H 2.432625 1.075038 0.000000 14 C 3.364557 1.371967 2.109677 0.000000 15 H 3.735815 2.124766 3.060292 1.070690 0.000000 16 H 4.245555 2.127147 2.437660 1.072878 1.820793 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452152 0.154642 0.780214 2 1 0 1.492340 1.219042 0.671656 3 1 0 2.388345 -0.367409 0.734822 4 6 0 0.356265 -0.439807 1.357241 5 1 0 0.401843 -1.491259 1.576507 6 6 0 -0.863090 0.187710 1.398337 7 1 0 -0.926653 1.253472 1.317783 8 1 0 -1.716022 -0.308879 1.819020 9 6 0 -1.452152 -0.154642 -0.780214 10 1 0 -1.492340 -1.219042 -0.671656 11 1 0 -2.388345 0.367409 -0.734822 12 6 0 -0.356265 0.439807 -1.357241 13 1 0 -0.401843 1.491259 -1.576507 14 6 0 0.863090 -0.187710 -1.398337 15 1 0 0.926653 -1.253472 -1.317783 16 1 0 1.716022 0.308879 -1.819020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901330 3.5539333 2.3085641 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1531495101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004214 0.001232 0.001286 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.609918387 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718003 -0.007634651 -0.017670868 2 1 0.001371306 0.001081066 0.000680253 3 1 0.001525409 0.001803013 0.001422347 4 6 0.002566528 0.000992256 0.003972046 5 1 0.000011613 -0.000156922 0.001115017 6 6 -0.011011727 -0.007001726 -0.016168727 7 1 -0.000374987 0.001115471 0.001207114 8 1 -0.000133170 0.001616877 0.002681863 9 6 0.000718003 0.007634651 0.017670868 10 1 -0.001371306 -0.001081066 -0.000680253 11 1 -0.001525409 -0.001803013 -0.001422347 12 6 -0.002566528 -0.000992256 -0.003972046 13 1 -0.000011613 0.000156922 -0.001115017 14 6 0.011011727 0.007001726 0.016168727 15 1 0.000374987 -0.001115471 -0.001207114 16 1 0.000133170 -0.001616877 -0.002681863 ------------------------------------------------------------------- Cartesian Forces: Max 0.017670868 RMS 0.005955281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012348124 RMS 0.002554985 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.03D-02 DEPred=-1.43D-02 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-01 DXNew= 8.4853D-01 2.4994D+00 Trust test= 1.42D+00 RLast= 8.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.01743 0.02274 0.02292 0.02998 Eigenvalues --- 0.03553 0.04753 0.05474 0.05899 0.06000 Eigenvalues --- 0.06044 0.06132 0.07116 0.07510 0.08021 Eigenvalues --- 0.08030 0.08042 0.08061 0.08631 0.08744 Eigenvalues --- 0.08947 0.10825 0.11016 0.14737 0.15271 Eigenvalues --- 0.15553 0.16638 0.22062 0.36535 0.36536 Eigenvalues --- 0.36735 0.36735 0.36735 0.36764 0.36943 Eigenvalues --- 0.36943 0.36944 0.36955 0.43480 0.44946 Eigenvalues --- 0.47565 0.49328 RFO step: Lambda=-5.57512155D-03 EMin= 7.32650176D-03 Quartic linear search produced a step of 0.17791. Iteration 1 RMS(Cart)= 0.02658935 RMS(Int)= 0.00158207 Iteration 2 RMS(Cart)= 0.00096217 RMS(Int)= 0.00145946 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00145946 ClnCor: largest displacement from symmetrization is 2.46D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02329 0.00106 -0.00065 0.00323 0.00258 2.02587 R2 2.02744 0.00039 0.00035 0.00077 0.00111 2.02855 R3 2.59608 0.00591 -0.00120 0.01081 0.00961 2.60570 R4 4.31350 -0.01235 -0.00290 -0.14573 -0.14863 4.16486 R5 2.03153 0.00038 -0.00010 0.00116 0.00107 2.03259 R6 2.59264 0.00713 -0.00133 0.01320 0.01187 2.60451 R7 2.02331 0.00104 -0.00056 0.00301 0.00245 2.02577 R8 2.02745 0.00041 0.00035 0.00081 0.00116 2.02861 R9 4.31350 -0.01235 -0.00290 -0.14573 -0.14863 4.16486 R10 2.02329 0.00106 -0.00065 0.00323 0.00258 2.02587 R11 2.02744 0.00039 0.00035 0.00077 0.00111 2.02855 R12 2.59608 0.00591 -0.00120 0.01081 0.00961 2.60570 R13 2.03153 0.00038 -0.00010 0.00116 0.00107 2.03259 R14 2.59264 0.00713 -0.00133 0.01320 0.01187 2.60451 R15 2.02331 0.00104 -0.00056 0.00301 0.00245 2.02577 R16 2.02745 0.00041 0.00035 0.00081 0.00116 2.02861 A1 2.03387 -0.00098 -0.00265 -0.01578 -0.02007 2.01380 A2 2.09752 -0.00069 -0.00406 -0.00353 -0.01029 2.08723 A3 1.63286 -0.00053 0.00035 -0.00498 -0.00397 1.62888 A4 2.09822 0.00103 -0.00204 0.00559 -0.00040 2.09782 A5 1.68286 0.00153 0.01419 0.02195 0.03561 1.71847 A6 1.70128 0.00076 0.02400 0.02155 0.04522 1.74650 A7 2.06583 -0.00051 0.00015 -0.00635 -0.00570 2.06013 A8 2.12192 0.00156 -0.00492 0.01433 0.00569 2.12761 A9 2.07022 -0.00107 0.00084 -0.01101 -0.00968 2.06054 A10 2.10109 -0.00083 -0.00359 -0.00567 -0.01165 2.08945 A11 2.10204 0.00081 -0.00138 0.00251 -0.00290 2.09913 A12 1.70335 0.00046 0.01533 0.01814 0.03313 1.73649 A13 2.02977 -0.00072 -0.00332 -0.01170 -0.01713 2.01264 A14 1.63300 -0.00049 0.00086 -0.00393 -0.00242 1.63058 A15 1.67061 0.00221 0.02221 0.02929 0.05103 1.72164 A16 1.63286 -0.00053 0.00035 -0.00498 -0.00397 1.62888 A17 1.68286 0.00153 0.01419 0.02195 0.03561 1.71847 A18 1.70128 0.00076 0.02400 0.02155 0.04522 1.74650 A19 2.03387 -0.00098 -0.00265 -0.01578 -0.02007 2.01380 A20 2.09752 -0.00069 -0.00406 -0.00353 -0.01029 2.08723 A21 2.09822 0.00103 -0.00204 0.00559 -0.00040 2.09782 A22 2.06583 -0.00051 0.00015 -0.00635 -0.00570 2.06013 A23 2.12192 0.00156 -0.00492 0.01433 0.00569 2.12761 A24 2.07022 -0.00107 0.00084 -0.01101 -0.00968 2.06054 A25 1.70335 0.00046 0.01533 0.01814 0.03313 1.73649 A26 1.63300 -0.00049 0.00086 -0.00393 -0.00242 1.63058 A27 1.67061 0.00221 0.02221 0.02929 0.05103 1.72164 A28 2.10109 -0.00083 -0.00359 -0.00567 -0.01165 2.08945 A29 2.10204 0.00081 -0.00138 0.00251 -0.00290 2.09913 A30 2.02977 -0.00072 -0.00332 -0.01170 -0.01713 2.01264 D1 -2.99569 0.00098 0.01986 0.03084 0.05008 -2.94561 D2 0.38864 0.00120 0.04773 0.04678 0.09370 0.48235 D3 -0.21180 -0.00127 -0.02547 -0.01650 -0.04150 -0.25330 D4 -3.11065 -0.00104 0.00239 -0.00056 0.00212 -3.10852 D5 1.56747 0.00129 0.00538 0.02438 0.02988 1.59735 D6 -1.33138 0.00151 0.03325 0.04033 0.07350 -1.25788 D7 -1.12507 -0.00124 0.00081 -0.02335 -0.02446 -1.14954 D8 3.04098 -0.00036 0.00240 -0.01960 -0.01739 3.02359 D9 1.00079 0.00017 0.00376 -0.01072 -0.00626 0.99453 D10 3.11227 -0.00035 0.00194 -0.00936 -0.00809 3.10419 D11 0.99514 0.00052 0.00352 -0.00561 -0.00101 0.99413 D12 -1.04505 0.00105 0.00489 0.00327 0.01012 -1.03493 D13 0.98806 -0.00192 -0.00062 -0.02463 -0.02851 0.95955 D14 -1.12907 -0.00105 0.00097 -0.02088 -0.02144 -1.15050 D15 3.11392 -0.00052 0.00233 -0.01200 -0.01030 3.10362 D16 -0.38975 -0.00120 -0.04780 -0.04743 -0.09442 -0.48417 D17 3.09951 0.00144 -0.00278 0.00454 0.00144 3.10095 D18 1.33251 -0.00168 -0.03793 -0.04221 -0.07992 1.25259 D19 2.99518 -0.00106 -0.01983 -0.03209 -0.05132 2.94386 D20 0.20125 0.00159 0.02519 0.01989 0.04454 0.24579 D21 -1.56575 -0.00153 -0.00996 -0.02687 -0.03682 -1.60257 D22 1.12507 0.00124 -0.00081 0.02335 0.02446 1.14954 D23 -3.11227 0.00035 -0.00194 0.00936 0.00809 -3.10419 D24 -0.98806 0.00192 0.00062 0.02463 0.02851 -0.95955 D25 -3.04098 0.00036 -0.00240 0.01960 0.01739 -3.02359 D26 -0.99514 -0.00052 -0.00352 0.00561 0.00101 -0.99413 D27 1.12907 0.00105 -0.00097 0.02088 0.02144 1.15050 D28 -1.00079 -0.00017 -0.00376 0.01072 0.00626 -0.99453 D29 1.04505 -0.00105 -0.00489 -0.00327 -0.01012 1.03493 D30 -3.11392 0.00052 -0.00233 0.01200 0.01030 -3.10362 D31 -1.56747 -0.00129 -0.00538 -0.02438 -0.02988 -1.59735 D32 1.33138 -0.00151 -0.03325 -0.04033 -0.07350 1.25788 D33 2.99569 -0.00098 -0.01986 -0.03084 -0.05008 2.94561 D34 -0.38864 -0.00120 -0.04773 -0.04678 -0.09370 -0.48235 D35 0.21180 0.00127 0.02547 0.01650 0.04150 0.25330 D36 3.11065 0.00104 -0.00239 0.00056 -0.00212 3.10852 D37 -1.33251 0.00168 0.03793 0.04221 0.07992 -1.25259 D38 0.38975 0.00120 0.04780 0.04743 0.09442 0.48417 D39 -3.09951 -0.00144 0.00278 -0.00454 -0.00144 -3.10095 D40 1.56575 0.00153 0.00996 0.02687 0.03682 1.60257 D41 -2.99518 0.00106 0.01983 0.03209 0.05132 -2.94386 D42 -0.20125 -0.00159 -0.02519 -0.01989 -0.04454 -0.24579 Item Value Threshold Converged? Maximum Force 0.012348 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.072211 0.001800 NO RMS Displacement 0.026138 0.001200 NO Predicted change in Energy=-3.491511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443575 0.130952 0.742002 2 1 0 1.496678 1.197134 0.643468 3 1 0 2.387521 -0.380021 0.728075 4 6 0 0.353920 -0.441981 1.363048 5 1 0 0.406315 -1.486649 1.613734 6 6 0 -0.883508 0.164899 1.368969 7 1 0 -0.951971 1.232746 1.304348 8 1 0 -1.722796 -0.321930 1.828293 9 6 0 -1.443575 -0.130952 -0.742002 10 1 0 -1.496678 -1.197134 -0.643468 11 1 0 -2.387521 0.380021 -0.728075 12 6 0 -0.353920 0.441981 -1.363048 13 1 0 -0.406315 1.486649 -1.613734 14 6 0 0.883508 -0.164899 -1.368969 15 1 0 0.951971 -1.232746 -1.304348 16 1 0 1.722796 0.321930 -1.828293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072042 0.000000 3 H 1.073462 1.813333 0.000000 4 C 1.378875 2.123768 2.131329 0.000000 5 H 2.110085 3.054996 2.436021 1.075602 0.000000 6 C 2.410301 2.693909 3.377471 1.378248 2.109778 7 H 2.696075 2.536516 3.753040 2.124502 3.055449 8 H 3.378022 3.751851 4.255416 2.131576 2.436334 9 C 3.256761 3.511186 4.111016 2.785491 3.287780 10 H 3.511186 4.043378 4.199501 2.832151 2.966507 11 H 4.111016 4.199501 5.049659 3.544571 4.095613 12 C 2.785491 2.832151 3.544571 2.951953 3.627506 13 H 3.287780 2.966507 4.095613 3.627506 4.462893 14 C 2.203951 2.506195 2.589580 2.796632 3.297158 15 H 2.507766 3.161488 2.630339 2.845693 2.979498 16 H 2.592461 2.631865 2.733059 3.555564 4.105074 6 7 8 9 10 6 C 0.000000 7 H 1.071989 0.000000 8 H 1.073493 1.812652 0.000000 9 C 2.203951 2.507766 2.592461 0.000000 10 H 2.506195 3.161488 2.631865 1.072042 0.000000 11 H 2.589580 2.630339 2.733059 1.073462 1.813333 12 C 2.796632 2.845693 3.555564 1.378875 2.123768 13 H 3.297158 2.979498 4.105074 2.110085 3.054996 14 C 3.275273 3.531149 4.127949 2.410301 2.693909 15 H 3.531149 4.063119 4.218697 2.696075 2.536516 16 H 4.127949 4.218697 5.065302 3.378022 3.751851 11 12 13 14 15 11 H 0.000000 12 C 2.131329 0.000000 13 H 2.436021 1.075602 0.000000 14 C 3.377471 1.378248 2.109778 0.000000 15 H 3.753040 2.124502 3.055449 1.071989 0.000000 16 H 4.255416 2.131576 2.436334 1.073493 1.812652 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443575 0.130952 0.742002 2 1 0 1.496678 1.197134 0.643468 3 1 0 2.387521 -0.380021 0.728075 4 6 0 0.353920 -0.441981 1.363048 5 1 0 0.406315 -1.486649 1.613734 6 6 0 -0.883508 0.164899 1.368969 7 1 0 -0.951971 1.232746 1.304348 8 1 0 -1.722796 -0.321930 1.828293 9 6 0 -1.443575 -0.130952 -0.742002 10 1 0 -1.496678 -1.197134 -0.643468 11 1 0 -2.387521 0.380021 -0.728075 12 6 0 -0.353920 0.441981 -1.363048 13 1 0 -0.406315 1.486649 -1.613734 14 6 0 0.883508 -0.164899 -1.368969 15 1 0 0.951971 -1.232746 -1.304348 16 1 0 1.722796 0.321930 -1.828293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818245 3.6563114 2.3311028 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9259553585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002357 0.000412 0.000665 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614887809 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001523003 -0.000623807 -0.011904683 2 1 0.000921144 0.000613232 0.000466098 3 1 0.000636185 0.000280329 0.000599279 4 6 0.000439240 -0.002580892 -0.000902965 5 1 0.000150104 -0.000274233 0.000675928 6 6 -0.004734412 -0.000426089 -0.012192959 7 1 -0.000345859 0.000679749 0.000739048 8 1 -0.000155202 0.000176421 0.000822225 9 6 0.001523003 0.000623807 0.011904683 10 1 -0.000921144 -0.000613232 -0.000466098 11 1 -0.000636185 -0.000280329 -0.000599279 12 6 -0.000439240 0.002580892 0.000902965 13 1 -0.000150104 0.000274233 -0.000675928 14 6 0.004734412 0.000426089 0.012192959 15 1 0.000345859 -0.000679749 -0.000739048 16 1 0.000155202 -0.000176421 -0.000822225 ------------------------------------------------------------------- Cartesian Forces: Max 0.012192959 RMS 0.003697194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011121951 RMS 0.001831089 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.97D-03 DEPred=-3.49D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.4270D+00 1.1507D+00 Trust test= 1.42D+00 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01470 0.01977 0.02285 0.02332 Eigenvalues --- 0.03481 0.04599 0.05625 0.05927 0.06008 Eigenvalues --- 0.06181 0.06213 0.06853 0.07272 0.07999 Eigenvalues --- 0.08034 0.08057 0.08080 0.08162 0.08936 Eigenvalues --- 0.08972 0.11122 0.11412 0.13802 0.15197 Eigenvalues --- 0.15402 0.16956 0.22067 0.36530 0.36535 Eigenvalues --- 0.36712 0.36735 0.36735 0.36736 0.36943 Eigenvalues --- 0.36943 0.36944 0.36945 0.43486 0.45025 Eigenvalues --- 0.47523 0.47847 RFO step: Lambda=-2.84311043D-03 EMin= 7.39956039D-03 Quartic linear search produced a step of 1.15388. Iteration 1 RMS(Cart)= 0.02905685 RMS(Int)= 0.01395836 Iteration 2 RMS(Cart)= 0.01961508 RMS(Int)= 0.00163054 Iteration 3 RMS(Cart)= 0.00002128 RMS(Int)= 0.00163045 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00163045 ClnCor: largest displacement from symmetrization is 9.49D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02587 0.00061 0.00298 0.00089 0.00387 2.02973 R2 2.02855 0.00042 0.00129 0.00109 0.00238 2.03093 R3 2.60570 0.00240 0.01109 -0.00360 0.00749 2.61319 R4 4.16486 -0.01112 -0.17151 -0.11992 -0.29142 3.87344 R5 2.03259 0.00043 0.00123 0.00155 0.00278 2.03538 R6 2.60451 0.00330 0.01369 -0.00241 0.01129 2.61580 R7 2.02577 0.00065 0.00283 0.00101 0.00384 2.02961 R8 2.02861 0.00039 0.00134 0.00091 0.00225 2.03086 R9 4.16486 -0.01112 -0.17151 -0.11992 -0.29142 3.87344 R10 2.02587 0.00061 0.00298 0.00089 0.00387 2.02973 R11 2.02855 0.00042 0.00129 0.00109 0.00238 2.03093 R12 2.60570 0.00240 0.01109 -0.00360 0.00749 2.61319 R13 2.03259 0.00043 0.00123 0.00155 0.00278 2.03538 R14 2.60451 0.00330 0.01369 -0.00241 0.01129 2.61580 R15 2.02577 0.00065 0.00283 0.00101 0.00384 2.02961 R16 2.02861 0.00039 0.00134 0.00091 0.00225 2.03086 A1 2.01380 -0.00046 -0.02316 -0.00148 -0.02668 1.98711 A2 2.08723 0.00014 -0.01187 0.00886 -0.00585 2.08138 A3 1.62888 0.00064 -0.00458 0.01364 0.00973 1.63862 A4 2.09782 0.00012 -0.00046 -0.01062 -0.01520 2.08262 A5 1.71847 0.00077 0.04109 0.00214 0.04295 1.76142 A6 1.74650 -0.00089 0.05218 -0.00710 0.04408 1.79058 A7 2.06013 0.00005 -0.00658 0.00605 0.00023 2.06036 A8 2.12761 0.00024 0.00656 -0.01296 -0.01006 2.11755 A9 2.06054 -0.00015 -0.01117 0.00666 -0.00371 2.05682 A10 2.08945 -0.00004 -0.01344 0.00823 -0.00815 2.08130 A11 2.09913 -0.00005 -0.00335 -0.01196 -0.01998 2.07915 A12 1.73649 0.00028 0.03823 0.00452 0.04185 1.77834 A13 2.01264 -0.00026 -0.01977 -0.00048 -0.02298 1.98966 A14 1.63058 0.00057 -0.00279 0.01237 0.01041 1.64099 A15 1.72164 -0.00002 0.05888 -0.00627 0.05260 1.77424 A16 1.62888 0.00064 -0.00458 0.01364 0.00973 1.63862 A17 1.71847 0.00077 0.04109 0.00214 0.04295 1.76142 A18 1.74650 -0.00089 0.05218 -0.00710 0.04408 1.79058 A19 2.01380 -0.00046 -0.02316 -0.00148 -0.02668 1.98711 A20 2.08723 0.00014 -0.01187 0.00886 -0.00585 2.08138 A21 2.09782 0.00012 -0.00046 -0.01062 -0.01520 2.08262 A22 2.06013 0.00005 -0.00658 0.00605 0.00023 2.06036 A23 2.12761 0.00024 0.00656 -0.01296 -0.01006 2.11755 A24 2.06054 -0.00015 -0.01117 0.00666 -0.00371 2.05682 A25 1.73649 0.00028 0.03823 0.00452 0.04185 1.77834 A26 1.63058 0.00057 -0.00279 0.01237 0.01041 1.64099 A27 1.72164 -0.00002 0.05888 -0.00627 0.05260 1.77424 A28 2.08945 -0.00004 -0.01344 0.00823 -0.00815 2.08130 A29 2.09913 -0.00005 -0.00335 -0.01196 -0.01998 2.07915 A30 2.01264 -0.00026 -0.01977 -0.00048 -0.02298 1.98966 D1 -2.94561 0.00064 0.05778 0.01000 0.06689 -2.87873 D2 0.48235 0.00006 0.10812 0.00980 0.11702 0.59937 D3 -0.25330 -0.00001 -0.04789 0.00153 -0.04564 -0.29894 D4 -3.10852 -0.00058 0.00245 0.00133 0.00450 -3.10403 D5 1.59735 0.00039 0.03447 -0.00428 0.03014 1.62748 D6 -1.25788 -0.00019 0.08482 -0.00448 0.08027 -1.17761 D7 -1.14954 -0.00020 -0.02823 0.00346 -0.02673 -1.17627 D8 3.02359 -0.00033 -0.02006 -0.00862 -0.02891 2.99468 D9 0.99453 -0.00018 -0.00722 -0.00970 -0.01605 0.97848 D10 3.10419 0.00004 -0.00933 0.00202 -0.00804 3.09614 D11 0.99413 -0.00009 -0.00117 -0.01006 -0.01022 0.98391 D12 -1.03493 0.00007 0.01168 -0.01114 0.00264 -1.03229 D13 0.95955 -0.00006 -0.03290 0.01466 -0.02162 0.93793 D14 -1.15050 -0.00019 -0.02473 0.00257 -0.02380 -1.17430 D15 3.10362 -0.00004 -0.01189 0.00149 -0.01093 3.09269 D16 -0.48417 -0.00002 -0.10895 -0.00902 -0.11680 -0.60097 D17 3.10095 0.00095 0.00166 0.00184 0.00262 3.10358 D18 1.25259 0.00081 -0.09222 0.01052 -0.08133 1.17126 D19 2.94386 -0.00063 -0.05921 -0.00912 -0.06739 2.87647 D20 0.24579 0.00034 0.05140 0.00174 0.05204 0.29783 D21 -1.60257 0.00020 -0.04248 0.01042 -0.03192 -1.63449 D22 1.14954 0.00020 0.02823 -0.00346 0.02673 1.17627 D23 -3.10419 -0.00004 0.00933 -0.00202 0.00804 -3.09614 D24 -0.95955 0.00006 0.03290 -0.01466 0.02162 -0.93793 D25 -3.02359 0.00033 0.02006 0.00862 0.02891 -2.99468 D26 -0.99413 0.00009 0.00117 0.01006 0.01022 -0.98391 D27 1.15050 0.00019 0.02473 -0.00257 0.02380 1.17430 D28 -0.99453 0.00018 0.00722 0.00970 0.01605 -0.97848 D29 1.03493 -0.00007 -0.01168 0.01114 -0.00264 1.03229 D30 -3.10362 0.00004 0.01189 -0.00149 0.01093 -3.09269 D31 -1.59735 -0.00039 -0.03447 0.00428 -0.03014 -1.62748 D32 1.25788 0.00019 -0.08482 0.00448 -0.08027 1.17761 D33 2.94561 -0.00064 -0.05778 -0.01000 -0.06689 2.87873 D34 -0.48235 -0.00006 -0.10812 -0.00980 -0.11702 -0.59937 D35 0.25330 0.00001 0.04789 -0.00153 0.04564 0.29894 D36 3.10852 0.00058 -0.00245 -0.00133 -0.00450 3.10403 D37 -1.25259 -0.00081 0.09222 -0.01052 0.08133 -1.17126 D38 0.48417 0.00002 0.10895 0.00902 0.11680 0.60097 D39 -3.10095 -0.00095 -0.00166 -0.00184 -0.00262 -3.10358 D40 1.60257 -0.00020 0.04248 -0.01042 0.03192 1.63449 D41 -2.94386 0.00063 0.05921 0.00912 0.06739 -2.87647 D42 -0.24579 -0.00034 -0.05140 -0.00174 -0.05204 -0.29783 Item Value Threshold Converged? Maximum Force 0.011122 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.136562 0.001800 NO RMS Displacement 0.042263 0.001200 NO Predicted change in Energy=-3.573142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423724 0.108050 0.670594 2 1 0 1.498938 1.176518 0.590678 3 1 0 2.373731 -0.393796 0.696383 4 6 0 0.346981 -0.445506 1.338757 5 1 0 0.406917 -1.482204 1.624688 6 6 0 -0.905551 0.142256 1.296704 7 1 0 -0.981832 1.212902 1.259058 8 1 0 -1.725401 -0.336944 1.799852 9 6 0 -1.423724 -0.108050 -0.670594 10 1 0 -1.498938 -1.176518 -0.590678 11 1 0 -2.373731 0.393796 -0.696383 12 6 0 -0.346981 0.445506 -1.338757 13 1 0 -0.406917 1.482204 -1.624688 14 6 0 0.905551 -0.142256 -1.296704 15 1 0 0.981832 -1.212902 -1.259058 16 1 0 1.725401 0.336944 -1.799852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074089 0.000000 3 H 1.074722 1.800645 0.000000 4 C 1.382839 2.125463 2.126743 0.000000 5 H 2.114971 3.054585 2.432024 1.077075 0.000000 6 C 2.412199 2.711040 3.376599 1.384221 2.114004 7 H 2.711768 2.569489 3.762696 2.126597 3.053835 8 H 3.374942 3.761520 4.245440 2.125832 2.426743 9 C 3.154909 3.432620 4.046102 2.699401 3.241584 10 H 3.432620 3.989943 4.155328 2.768486 2.938295 11 H 4.046102 4.155328 5.009839 3.499785 4.079062 12 C 2.699401 2.768486 3.499785 2.905954 3.614752 13 H 3.241584 2.938295 4.079062 3.614752 4.473084 14 C 2.049736 2.377706 2.488216 2.711017 3.252480 15 H 2.379862 3.065657 2.536152 2.782189 2.952802 16 H 2.499301 2.543778 2.680579 3.516126 4.095751 6 7 8 9 10 6 C 0.000000 7 H 1.074021 0.000000 8 H 1.074684 1.802048 0.000000 9 C 2.049736 2.379862 2.499301 0.000000 10 H 2.377706 3.065657 2.543778 1.074089 0.000000 11 H 2.488216 2.536152 2.680579 1.074722 1.800645 12 C 2.711017 2.782189 3.516126 1.382839 2.125463 13 H 3.252480 2.952802 4.095751 2.114971 3.054585 14 C 3.175971 3.454067 4.067981 2.412199 2.711040 15 H 3.454067 4.010163 4.177720 2.711768 2.569489 16 H 4.067981 4.177720 5.031902 3.374942 3.761520 11 12 13 14 15 11 H 0.000000 12 C 2.126743 0.000000 13 H 2.432024 1.077075 0.000000 14 C 3.376599 1.384221 2.114004 0.000000 15 H 3.762696 2.126597 3.053835 1.074021 0.000000 16 H 4.245440 2.125832 2.426743 1.074684 1.802048 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423724 0.108050 0.670594 2 1 0 1.498938 1.176518 0.590678 3 1 0 2.373731 -0.393796 0.696383 4 6 0 0.346981 -0.445506 1.338757 5 1 0 0.406917 -1.482204 1.624688 6 6 0 -0.905551 0.142256 1.296704 7 1 0 -0.981832 1.212902 1.259058 8 1 0 -1.725401 -0.336944 1.799852 9 6 0 -1.423724 -0.108050 -0.670594 10 1 0 -1.498938 -1.176518 -0.590678 11 1 0 -2.373731 0.393796 -0.696383 12 6 0 -0.346981 0.445506 -1.338757 13 1 0 -0.406917 1.482204 -1.624688 14 6 0 0.905551 -0.142256 -1.296704 15 1 0 0.981832 -1.212902 -1.259058 16 1 0 1.725401 0.336944 -1.799852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102607 3.9513940 2.4352342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1486692504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002621 0.000272 0.000683 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618584094 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003242170 0.006806508 -0.004310251 2 1 0.000401809 0.000015171 0.002211181 3 1 0.000411527 -0.000630862 -0.000382472 4 6 -0.000872972 -0.005362780 0.000026729 5 1 0.000122824 0.000473518 -0.000357451 6 6 -0.001948035 0.006369590 -0.002896136 7 1 0.000604518 0.000027307 0.001989068 8 1 -0.001014650 -0.000529099 -0.000773395 9 6 -0.003242170 -0.006806508 0.004310251 10 1 -0.000401809 -0.000015171 -0.002211181 11 1 -0.000411527 0.000630862 0.000382472 12 6 0.000872972 0.005362780 -0.000026729 13 1 -0.000122824 -0.000473518 0.000357451 14 6 0.001948035 -0.006369590 0.002896136 15 1 -0.000604518 -0.000027307 -0.001989068 16 1 0.001014650 0.000529099 0.000773395 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806508 RMS 0.002661897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945929 RMS 0.001290606 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.70D-03 DEPred=-3.57D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 1.9352D+00 1.6706D+00 Trust test= 1.03D+00 RLast= 5.57D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01455 0.02041 0.02298 0.02353 Eigenvalues --- 0.03411 0.04411 0.05730 0.05816 0.06130 Eigenvalues --- 0.06151 0.06501 0.06880 0.07049 0.07941 Eigenvalues --- 0.08042 0.08098 0.08120 0.09060 0.09296 Eigenvalues --- 0.09327 0.10229 0.11509 0.13800 0.14948 Eigenvalues --- 0.15187 0.17044 0.22066 0.36535 0.36550 Eigenvalues --- 0.36707 0.36735 0.36735 0.36736 0.36943 Eigenvalues --- 0.36943 0.36944 0.36950 0.43363 0.44921 Eigenvalues --- 0.47240 0.47697 RFO step: Lambda=-9.43444833D-04 EMin= 7.66478396D-03 Quartic linear search produced a step of 0.01924. Iteration 1 RMS(Cart)= 0.01215758 RMS(Int)= 0.00010336 Iteration 2 RMS(Cart)= 0.00010184 RMS(Int)= 0.00004726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004726 ClnCor: largest displacement from symmetrization is 2.42D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 -0.00012 0.00007 0.00017 0.00025 2.02998 R2 2.03093 0.00065 0.00005 0.00184 0.00188 2.03281 R3 2.61319 0.00395 0.00014 0.00957 0.00972 2.62290 R4 3.87344 -0.00160 -0.00561 -0.02950 -0.03510 3.83834 R5 2.03538 -0.00054 0.00005 -0.00130 -0.00124 2.03413 R6 2.61580 0.00351 0.00022 0.00898 0.00920 2.62500 R7 2.02961 -0.00009 0.00007 0.00022 0.00030 2.02990 R8 2.03086 0.00065 0.00004 0.00183 0.00187 2.03273 R9 3.87344 -0.00160 -0.00561 -0.02950 -0.03510 3.83834 R10 2.02973 -0.00012 0.00007 0.00017 0.00025 2.02998 R11 2.03093 0.00065 0.00005 0.00184 0.00188 2.03281 R12 2.61319 0.00395 0.00014 0.00957 0.00972 2.62290 R13 2.03538 -0.00054 0.00005 -0.00130 -0.00124 2.03413 R14 2.61580 0.00351 0.00022 0.00898 0.00920 2.62500 R15 2.02961 -0.00009 0.00007 0.00022 0.00030 2.02990 R16 2.03086 0.00065 0.00004 0.00183 0.00187 2.03273 A1 1.98711 -0.00017 -0.00051 -0.00291 -0.00353 1.98359 A2 2.08138 -0.00034 -0.00011 -0.00235 -0.00249 2.07889 A3 1.63862 0.00285 0.00019 0.02868 0.02887 1.66749 A4 2.08262 0.00031 -0.00029 -0.00168 -0.00207 2.08056 A5 1.76142 -0.00034 0.00083 -0.00314 -0.00235 1.75907 A6 1.79058 -0.00196 0.00085 -0.01114 -0.01029 1.78029 A7 2.06036 -0.00023 0.00000 -0.00096 -0.00094 2.05942 A8 2.11755 0.00042 -0.00019 -0.00034 -0.00061 2.11694 A9 2.05682 -0.00002 -0.00007 0.00029 0.00023 2.05705 A10 2.08130 -0.00048 -0.00016 -0.00281 -0.00314 2.07815 A11 2.07915 0.00043 -0.00038 -0.00048 -0.00095 2.07820 A12 1.77834 -0.00029 0.00081 -0.00078 0.00000 1.77834 A13 1.98966 -0.00016 -0.00044 -0.00354 -0.00397 1.98569 A14 1.64099 0.00269 0.00020 0.02691 0.02714 1.66813 A15 1.77424 -0.00197 0.00101 -0.01278 -0.01176 1.76248 A16 1.63862 0.00285 0.00019 0.02868 0.02887 1.66749 A17 1.76142 -0.00034 0.00083 -0.00314 -0.00235 1.75907 A18 1.79058 -0.00196 0.00085 -0.01114 -0.01029 1.78029 A19 1.98711 -0.00017 -0.00051 -0.00291 -0.00353 1.98359 A20 2.08138 -0.00034 -0.00011 -0.00235 -0.00249 2.07889 A21 2.08262 0.00031 -0.00029 -0.00168 -0.00207 2.08056 A22 2.06036 -0.00023 0.00000 -0.00096 -0.00094 2.05942 A23 2.11755 0.00042 -0.00019 -0.00034 -0.00061 2.11694 A24 2.05682 -0.00002 -0.00007 0.00029 0.00023 2.05705 A25 1.77834 -0.00029 0.00081 -0.00078 0.00000 1.77834 A26 1.64099 0.00269 0.00020 0.02691 0.02714 1.66813 A27 1.77424 -0.00197 0.00101 -0.01278 -0.01176 1.76248 A28 2.08130 -0.00048 -0.00016 -0.00281 -0.00314 2.07815 A29 2.07915 0.00043 -0.00038 -0.00048 -0.00095 2.07820 A30 1.98966 -0.00016 -0.00044 -0.00354 -0.00397 1.98569 D1 -2.87873 0.00098 0.00129 0.01373 0.01500 -2.86373 D2 0.59937 0.00044 0.00225 0.01710 0.01933 0.61870 D3 -0.29894 0.00053 -0.00088 -0.00068 -0.00155 -0.30049 D4 -3.10403 -0.00002 0.00009 0.00269 0.00278 -3.10125 D5 1.62748 -0.00109 0.00058 -0.01290 -0.01230 1.61518 D6 -1.17761 -0.00164 0.00154 -0.00953 -0.00797 -1.18558 D7 -1.17627 0.00041 -0.00051 0.00163 0.00114 -1.17513 D8 2.99468 0.00020 -0.00056 -0.00303 -0.00362 2.99105 D9 0.97848 0.00001 -0.00031 -0.00416 -0.00440 0.97408 D10 3.09614 -0.00005 -0.00015 -0.00188 -0.00203 3.09412 D11 0.98391 -0.00026 -0.00020 -0.00654 -0.00679 0.97712 D12 -1.03229 -0.00046 0.00005 -0.00767 -0.00757 -1.03985 D13 0.93793 0.00050 -0.00042 0.00545 0.00499 0.94292 D14 -1.17430 0.00028 -0.00046 0.00079 0.00022 -1.17408 D15 3.09269 0.00009 -0.00021 -0.00034 -0.00055 3.09213 D16 -0.60097 -0.00036 -0.00225 -0.01583 -0.01804 -0.61901 D17 3.10358 0.00008 0.00005 -0.00152 -0.00148 3.10210 D18 1.17126 0.00250 -0.00156 0.01486 0.01331 1.18456 D19 2.87647 -0.00087 -0.00130 -0.01223 -0.01350 2.86297 D20 0.29783 -0.00043 0.00100 0.00207 0.00306 0.30089 D21 -1.63449 0.00200 -0.00061 0.01846 0.01785 -1.61664 D22 1.17627 -0.00041 0.00051 -0.00163 -0.00114 1.17513 D23 -3.09614 0.00005 0.00015 0.00188 0.00203 -3.09412 D24 -0.93793 -0.00050 0.00042 -0.00545 -0.00499 -0.94292 D25 -2.99468 -0.00020 0.00056 0.00303 0.00362 -2.99105 D26 -0.98391 0.00026 0.00020 0.00654 0.00679 -0.97712 D27 1.17430 -0.00028 0.00046 -0.00079 -0.00022 1.17408 D28 -0.97848 -0.00001 0.00031 0.00416 0.00440 -0.97408 D29 1.03229 0.00046 -0.00005 0.00767 0.00757 1.03985 D30 -3.09269 -0.00009 0.00021 0.00034 0.00055 -3.09213 D31 -1.62748 0.00109 -0.00058 0.01290 0.01230 -1.61518 D32 1.17761 0.00164 -0.00154 0.00953 0.00797 1.18558 D33 2.87873 -0.00098 -0.00129 -0.01373 -0.01500 2.86373 D34 -0.59937 -0.00044 -0.00225 -0.01710 -0.01933 -0.61870 D35 0.29894 -0.00053 0.00088 0.00068 0.00155 0.30049 D36 3.10403 0.00002 -0.00009 -0.00269 -0.00278 3.10125 D37 -1.17126 -0.00250 0.00156 -0.01486 -0.01331 -1.18456 D38 0.60097 0.00036 0.00225 0.01583 0.01804 0.61901 D39 -3.10358 -0.00008 -0.00005 0.00152 0.00148 -3.10210 D40 1.63449 -0.00200 0.00061 -0.01846 -0.01785 1.61664 D41 -2.87647 0.00087 0.00130 0.01223 0.01350 -2.86297 D42 -0.29783 0.00043 -0.00100 -0.00207 -0.00306 -0.30089 Item Value Threshold Converged? Maximum Force 0.003946 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.032711 0.001800 NO RMS Displacement 0.012110 0.001200 NO Predicted change in Energy=-4.792782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429419 0.116517 0.660948 2 1 0 1.511987 1.185861 0.600672 3 1 0 2.378693 -0.388845 0.686538 4 6 0 0.347300 -0.440678 1.328061 5 1 0 0.405818 -1.478575 1.607378 6 6 0 -0.909212 0.149944 1.284301 7 1 0 -0.981866 1.221506 1.265945 8 1 0 -1.730923 -0.331869 1.784025 9 6 0 -1.429419 -0.116517 -0.660948 10 1 0 -1.511987 -1.185861 -0.600672 11 1 0 -2.378693 0.388845 -0.686538 12 6 0 -0.347300 0.440678 -1.328061 13 1 0 -0.405818 1.478575 -1.607378 14 6 0 0.909212 -0.149944 -1.284301 15 1 0 0.981866 -1.221506 -1.265945 16 1 0 1.730923 0.331869 -1.784025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075718 1.799515 0.000000 4 C 1.387980 2.128666 2.130915 0.000000 5 H 2.118445 3.055533 2.434686 1.076417 0.000000 6 C 2.420513 2.720786 3.384958 1.389090 2.117961 7 H 2.720536 2.581310 3.771247 2.129177 3.054944 8 H 3.383801 3.770980 4.254018 2.130434 2.431419 9 C 3.158269 3.455393 4.048654 2.686627 3.220031 10 H 3.455393 4.026500 4.174869 2.780693 2.939242 11 H 4.048654 4.174869 5.012272 3.489664 4.062366 12 C 2.686627 2.780693 3.489664 2.883443 3.587133 13 H 3.220031 2.939242 4.062366 3.587133 4.442764 14 C 2.031160 2.387642 2.469950 2.687882 3.221875 15 H 2.388205 3.092038 2.540991 2.782307 2.941752 16 H 2.472888 2.542443 2.653812 3.492324 4.066354 6 7 8 9 10 6 C 0.000000 7 H 1.074179 0.000000 8 H 1.075675 1.800685 0.000000 9 C 2.031160 2.388205 2.472888 0.000000 10 H 2.387642 3.092038 2.542443 1.074219 0.000000 11 H 2.469950 2.540991 2.653812 1.075718 1.799515 12 C 2.687882 2.782307 3.492324 1.387980 2.128666 13 H 3.221875 2.941752 4.066354 2.118445 3.055533 14 C 3.161379 3.458440 4.051918 2.420513 2.720786 15 H 3.458440 4.029270 4.177678 2.720536 2.581310 16 H 4.051918 4.177678 5.015567 3.383801 3.770980 11 12 13 14 15 11 H 0.000000 12 C 2.130915 0.000000 13 H 2.434686 1.076417 0.000000 14 C 3.384958 1.389090 2.117961 0.000000 15 H 3.771247 2.129177 3.054944 1.074179 0.000000 16 H 4.254018 2.130434 2.431419 1.075675 1.800685 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429419 0.116517 0.660948 2 1 0 1.511987 1.185861 0.600672 3 1 0 2.378693 -0.388845 0.686538 4 6 0 0.347300 -0.440678 1.328061 5 1 0 0.405818 -1.478575 1.607378 6 6 0 -0.909212 0.149944 1.284301 7 1 0 -0.981866 1.221506 1.265945 8 1 0 -1.730923 -0.331869 1.784025 9 6 0 -1.429419 -0.116517 -0.660948 10 1 0 -1.511987 -1.185861 -0.600672 11 1 0 -2.378693 0.388845 -0.686538 12 6 0 -0.347300 0.440678 -1.328061 13 1 0 -0.405818 1.478575 -1.607378 14 6 0 0.909212 -0.149944 -1.284301 15 1 0 0.981866 -1.221506 -1.265945 16 1 0 1.730923 0.331869 -1.784025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5755087 4.0086292 2.4516384 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3281226371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001319 -0.000235 -0.000435 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619181178 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471003 0.002921641 -0.001485789 2 1 -0.000202585 0.000066372 0.000674827 3 1 -0.000213545 -0.000521314 0.000033186 4 6 -0.000597796 -0.002192554 0.001057321 5 1 0.000009827 0.000054156 -0.000504047 6 6 0.001143208 0.002464092 -0.001537985 7 1 0.000352427 0.000050060 0.000495724 8 1 -0.000033548 -0.000371095 -0.000258281 9 6 0.000471003 -0.002921641 0.001485789 10 1 0.000202585 -0.000066372 -0.000674827 11 1 0.000213545 0.000521314 -0.000033186 12 6 0.000597796 0.002192554 -0.001057321 13 1 -0.000009827 -0.000054156 0.000504047 14 6 -0.001143208 -0.002464092 0.001537985 15 1 -0.000352427 -0.000050060 -0.000495724 16 1 0.000033548 0.000371095 0.000258281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921641 RMS 0.001092521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951419 RMS 0.000431525 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.97D-04 DEPred=-4.79D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.8096D+00 3.0875D-01 Trust test= 1.25D+00 RLast= 1.03D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.01488 0.01939 0.02300 0.02324 Eigenvalues --- 0.03423 0.04450 0.05817 0.05925 0.06099 Eigenvalues --- 0.06159 0.06331 0.06612 0.06922 0.07018 Eigenvalues --- 0.07970 0.08011 0.08033 0.08078 0.09051 Eigenvalues --- 0.09264 0.09384 0.11492 0.14827 0.15168 Eigenvalues --- 0.15542 0.16993 0.22066 0.36529 0.36535 Eigenvalues --- 0.36708 0.36735 0.36735 0.36736 0.36943 Eigenvalues --- 0.36943 0.36944 0.36962 0.43290 0.44880 Eigenvalues --- 0.47510 0.52316 RFO step: Lambda=-1.86768185D-04 EMin= 7.76381905D-03 Quartic linear search produced a step of 0.33310. Iteration 1 RMS(Cart)= 0.00844213 RMS(Int)= 0.00005120 Iteration 2 RMS(Cart)= 0.00004936 RMS(Int)= 0.00002803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002803 ClnCor: largest displacement from symmetrization is 9.89D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00008 0.00022 0.00031 2.03029 R2 2.03281 0.00006 0.00063 -0.00003 0.00059 2.03341 R3 2.62290 -0.00019 0.00324 -0.00119 0.00204 2.62495 R4 3.83834 -0.00057 -0.01169 -0.01008 -0.02177 3.81656 R5 2.03413 -0.00018 -0.00041 -0.00044 -0.00085 2.03328 R6 2.62500 -0.00093 0.00307 -0.00308 -0.00001 2.62499 R7 2.02990 0.00002 0.00010 0.00021 0.00031 2.03021 R8 2.03273 0.00007 0.00062 0.00003 0.00065 2.03338 R9 3.83834 -0.00057 -0.01169 -0.01008 -0.02177 3.81656 R10 2.02998 0.00001 0.00008 0.00022 0.00031 2.03029 R11 2.03281 0.00006 0.00063 -0.00003 0.00059 2.03341 R12 2.62290 -0.00019 0.00324 -0.00119 0.00204 2.62495 R13 2.03413 -0.00018 -0.00041 -0.00044 -0.00085 2.03328 R14 2.62500 -0.00093 0.00307 -0.00308 -0.00001 2.62499 R15 2.02990 0.00002 0.00010 0.00021 0.00031 2.03021 R16 2.03273 0.00007 0.00062 0.00003 0.00065 2.03338 A1 1.98359 0.00023 -0.00118 0.00312 0.00189 1.98547 A2 2.07889 0.00015 -0.00083 -0.00151 -0.00236 2.07653 A3 1.66749 0.00077 0.00962 0.00733 0.01695 1.68443 A4 2.08056 -0.00052 -0.00069 -0.00512 -0.00585 2.07471 A5 1.75907 -0.00021 -0.00078 -0.00168 -0.00248 1.75658 A6 1.78029 -0.00023 -0.00343 0.00121 -0.00225 1.77805 A7 2.05942 0.00024 -0.00031 0.00401 0.00368 2.06310 A8 2.11694 -0.00078 -0.00020 -0.01263 -0.01287 2.10407 A9 2.05705 0.00049 0.00008 0.00565 0.00570 2.06275 A10 2.07815 0.00016 -0.00105 -0.00090 -0.00204 2.07611 A11 2.07820 -0.00038 -0.00032 -0.00333 -0.00368 2.07452 A12 1.77834 0.00000 0.00000 0.00056 0.00050 1.77885 A13 1.98569 0.00013 -0.00132 0.00158 0.00028 1.98598 A14 1.66813 0.00074 0.00904 0.00713 0.01619 1.68432 A15 1.76248 -0.00054 -0.00392 -0.00252 -0.00643 1.75605 A16 1.66749 0.00077 0.00962 0.00733 0.01695 1.68443 A17 1.75907 -0.00021 -0.00078 -0.00168 -0.00248 1.75658 A18 1.78029 -0.00023 -0.00343 0.00121 -0.00225 1.77805 A19 1.98359 0.00023 -0.00118 0.00312 0.00189 1.98547 A20 2.07889 0.00015 -0.00083 -0.00151 -0.00236 2.07653 A21 2.08056 -0.00052 -0.00069 -0.00512 -0.00585 2.07471 A22 2.05942 0.00024 -0.00031 0.00401 0.00368 2.06310 A23 2.11694 -0.00078 -0.00020 -0.01263 -0.01287 2.10407 A24 2.05705 0.00049 0.00008 0.00565 0.00570 2.06275 A25 1.77834 0.00000 0.00000 0.00056 0.00050 1.77885 A26 1.66813 0.00074 0.00904 0.00713 0.01619 1.68432 A27 1.76248 -0.00054 -0.00392 -0.00252 -0.00643 1.75605 A28 2.07815 0.00016 -0.00105 -0.00090 -0.00204 2.07611 A29 2.07820 -0.00038 -0.00032 -0.00333 -0.00368 2.07452 A30 1.98569 0.00013 -0.00132 0.00158 0.00028 1.98598 D1 -2.86373 0.00022 0.00500 -0.00405 0.00094 -2.86278 D2 0.61870 0.00029 0.00644 0.00460 0.01103 0.62972 D3 -0.30049 0.00003 -0.00052 -0.00962 -0.01013 -0.31062 D4 -3.10125 0.00010 0.00092 -0.00097 -0.00004 -3.10129 D5 1.61518 -0.00061 -0.00410 -0.01305 -0.01711 1.59807 D6 -1.18558 -0.00054 -0.00266 -0.00441 -0.00703 -1.19261 D7 -1.17513 0.00061 0.00038 0.01223 0.01265 -1.16248 D8 2.99105 0.00022 -0.00121 0.01087 0.00963 3.00068 D9 0.97408 0.00000 -0.00147 0.00787 0.00643 0.98051 D10 3.09412 0.00022 -0.00067 0.00745 0.00679 3.10091 D11 0.97712 -0.00017 -0.00226 0.00608 0.00377 0.98089 D12 -1.03985 -0.00040 -0.00252 0.00308 0.00058 -1.03928 D13 0.94292 0.00095 0.00166 0.01320 0.01489 0.95781 D14 -1.17408 0.00056 0.00007 0.01184 0.01187 -1.16221 D15 3.09213 0.00034 -0.00018 0.00884 0.00867 3.10080 D16 -0.61901 -0.00029 -0.00601 -0.00451 -0.01050 -0.62951 D17 3.10210 -0.00016 -0.00049 -0.00006 -0.00057 3.10152 D18 1.18456 0.00066 0.00443 0.00405 0.00847 1.19304 D19 2.86297 -0.00017 -0.00450 0.00443 -0.00004 2.86293 D20 0.30089 -0.00004 0.00102 0.00887 0.00989 0.31078 D21 -1.61664 0.00078 0.00594 0.01299 0.01893 -1.59771 D22 1.17513 -0.00061 -0.00038 -0.01223 -0.01265 1.16248 D23 -3.09412 -0.00022 0.00067 -0.00745 -0.00679 -3.10091 D24 -0.94292 -0.00095 -0.00166 -0.01320 -0.01489 -0.95781 D25 -2.99105 -0.00022 0.00121 -0.01087 -0.00963 -3.00068 D26 -0.97712 0.00017 0.00226 -0.00608 -0.00377 -0.98089 D27 1.17408 -0.00056 -0.00007 -0.01184 -0.01187 1.16221 D28 -0.97408 0.00000 0.00147 -0.00787 -0.00643 -0.98051 D29 1.03985 0.00040 0.00252 -0.00308 -0.00058 1.03928 D30 -3.09213 -0.00034 0.00018 -0.00884 -0.00867 -3.10080 D31 -1.61518 0.00061 0.00410 0.01305 0.01711 -1.59807 D32 1.18558 0.00054 0.00266 0.00441 0.00703 1.19261 D33 2.86373 -0.00022 -0.00500 0.00405 -0.00094 2.86278 D34 -0.61870 -0.00029 -0.00644 -0.00460 -0.01103 -0.62972 D35 0.30049 -0.00003 0.00052 0.00962 0.01013 0.31062 D36 3.10125 -0.00010 -0.00092 0.00097 0.00004 3.10129 D37 -1.18456 -0.00066 -0.00443 -0.00405 -0.00847 -1.19304 D38 0.61901 0.00029 0.00601 0.00451 0.01050 0.62951 D39 -3.10210 0.00016 0.00049 0.00006 0.00057 -3.10152 D40 1.61664 -0.00078 -0.00594 -0.01299 -0.01893 1.59771 D41 -2.86297 0.00017 0.00450 -0.00443 0.00004 -2.86293 D42 -0.30089 0.00004 -0.00102 -0.00887 -0.00989 -0.31078 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.022649 0.001800 NO RMS Displacement 0.008437 0.001200 NO Predicted change in Energy=-1.364553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425201 0.122521 0.655617 2 1 0 1.505452 1.192820 0.607503 3 1 0 2.374901 -0.382731 0.680832 4 6 0 0.347132 -0.442039 1.325341 5 1 0 0.404223 -1.481998 1.595393 6 6 0 -0.906007 0.155280 1.276274 7 1 0 -0.970990 1.227612 1.266767 8 1 0 -1.730195 -0.325083 1.774053 9 6 0 -1.425201 -0.122521 -0.655617 10 1 0 -1.505452 -1.192820 -0.607503 11 1 0 -2.374901 0.382731 -0.680832 12 6 0 -0.347132 0.442039 -1.325341 13 1 0 -0.404223 1.481998 -1.595393 14 6 0 0.906007 -0.155280 -1.276274 15 1 0 0.970990 -1.227612 -1.266767 16 1 0 1.730195 0.325083 -1.774053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074381 0.000000 3 H 1.076032 1.801022 0.000000 4 C 1.389062 2.128323 2.128557 0.000000 5 H 2.121334 3.056678 2.434827 1.075966 0.000000 6 C 2.412638 2.709037 3.377628 1.389085 2.121136 7 H 2.708591 2.562929 3.759190 2.128053 3.056336 8 H 3.377540 3.759559 4.248561 2.128453 2.434361 9 C 3.147090 3.451713 4.036655 2.677209 3.203438 10 H 3.451713 4.029027 4.168116 2.780580 2.929715 11 H 4.036655 4.168116 5.000068 3.480580 4.047462 12 C 2.677209 2.780580 3.480580 2.879186 3.577309 13 H 3.203438 2.929715 4.047462 3.577309 4.429444 14 C 2.019638 2.392764 2.457569 2.676373 3.202880 15 H 2.392640 3.107576 2.545178 2.779451 2.928805 16 H 2.457102 2.544658 2.634978 3.479595 4.046840 6 7 8 9 10 6 C 0.000000 7 H 1.074341 0.000000 8 H 1.076020 1.801276 0.000000 9 C 2.019638 2.392640 2.457102 0.000000 10 H 2.392764 3.107576 2.544658 1.074381 0.000000 11 H 2.457569 2.545178 2.634978 1.076032 1.801022 12 C 2.676373 2.779451 3.479595 1.389062 2.128323 13 H 3.202880 2.928805 4.046840 2.121334 3.056678 14 C 3.145687 3.450010 4.035207 2.412638 2.709037 15 H 3.450010 4.027184 4.166239 2.708591 2.562929 16 H 4.035207 4.166239 4.998608 3.377540 3.759559 11 12 13 14 15 11 H 0.000000 12 C 2.128557 0.000000 13 H 2.434827 1.075966 0.000000 14 C 3.377628 1.389085 2.121136 0.000000 15 H 3.759190 2.128053 3.056336 1.074341 0.000000 16 H 4.248561 2.128453 2.434361 1.076020 1.801276 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425201 0.122521 0.655617 2 1 0 1.505452 1.192820 0.607503 3 1 0 2.374901 -0.382731 0.680832 4 6 0 0.347132 -0.442039 1.325341 5 1 0 0.404223 -1.481998 1.595393 6 6 0 -0.906007 0.155280 1.276274 7 1 0 -0.970990 1.227612 1.266767 8 1 0 -1.730195 -0.325083 1.774053 9 6 0 -1.425201 -0.122521 -0.655617 10 1 0 -1.505452 -1.192820 -0.607503 11 1 0 -2.374901 0.382731 -0.680832 12 6 0 -0.347132 0.442039 -1.325341 13 1 0 -0.404223 1.481998 -1.595393 14 6 0 0.906007 -0.155280 -1.276274 15 1 0 0.970990 -1.227612 -1.266767 16 1 0 1.730195 0.325083 -1.774053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910144 4.0332751 2.4707480 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7495955862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 -0.000099 -0.000205 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314560 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414179 -0.000011962 0.000047796 2 1 -0.000242937 -0.000096275 -0.000131139 3 1 0.000084641 0.000061157 -0.000105558 4 6 -0.000005373 -0.000024532 0.000198460 5 1 -0.000049614 0.000025667 -0.000303868 6 6 -0.000332911 -0.000019548 0.000304823 7 1 0.000079107 -0.000079814 -0.000210008 8 1 -0.000136783 0.000107486 -0.000019741 9 6 -0.000414179 0.000011962 -0.000047796 10 1 0.000242937 0.000096275 0.000131139 11 1 -0.000084641 -0.000061157 0.000105558 12 6 0.000005373 0.000024532 -0.000198460 13 1 0.000049614 -0.000025667 0.000303868 14 6 0.000332911 0.000019548 -0.000304823 15 1 -0.000079107 0.000079814 0.000210008 16 1 0.000136783 -0.000107486 0.000019741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414179 RMS 0.000171815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298981 RMS 0.000102723 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.33D-04 DEPred=-1.36D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 2.8096D+00 2.4567D-01 Trust test= 9.77D-01 RLast= 8.19D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00780 0.01492 0.01888 0.02272 0.02304 Eigenvalues --- 0.03458 0.04464 0.05854 0.06000 0.06099 Eigenvalues --- 0.06172 0.06289 0.06942 0.07001 0.07181 Eigenvalues --- 0.07941 0.07988 0.07992 0.08080 0.09075 Eigenvalues --- 0.09252 0.09486 0.11503 0.14735 0.15098 Eigenvalues --- 0.15500 0.17014 0.22072 0.36508 0.36535 Eigenvalues --- 0.36720 0.36735 0.36735 0.36737 0.36941 Eigenvalues --- 0.36943 0.36944 0.36945 0.43287 0.44807 Eigenvalues --- 0.47470 0.52191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.71988315D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98778 0.01222 Iteration 1 RMS(Cart)= 0.00190625 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 3.47D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03029 -0.00011 0.00000 -0.00031 -0.00031 2.02997 R2 2.03341 0.00004 -0.00001 0.00011 0.00010 2.03351 R3 2.62495 0.00030 -0.00002 0.00057 0.00054 2.62549 R4 3.81656 -0.00013 0.00027 0.00088 0.00115 3.81771 R5 2.03328 -0.00010 0.00001 -0.00034 -0.00033 2.03295 R6 2.62499 0.00027 0.00000 0.00038 0.00038 2.62537 R7 2.03021 -0.00008 0.00000 -0.00024 -0.00025 2.02996 R8 2.03338 0.00005 -0.00001 0.00013 0.00012 2.03350 R9 3.81656 -0.00013 0.00027 0.00088 0.00115 3.81771 R10 2.03029 -0.00011 0.00000 -0.00031 -0.00031 2.02997 R11 2.03341 0.00004 -0.00001 0.00011 0.00010 2.03351 R12 2.62495 0.00030 -0.00002 0.00057 0.00054 2.62549 R13 2.03328 -0.00010 0.00001 -0.00034 -0.00033 2.03295 R14 2.62499 0.00027 0.00000 0.00038 0.00038 2.62537 R15 2.03021 -0.00008 0.00000 -0.00024 -0.00025 2.02996 R16 2.03338 0.00005 -0.00001 0.00013 0.00012 2.03350 A1 1.98547 0.00004 -0.00002 0.00091 0.00088 1.98635 A2 2.07653 -0.00008 0.00003 -0.00126 -0.00123 2.07530 A3 1.68443 -0.00006 -0.00021 -0.00056 -0.00076 1.68367 A4 2.07471 0.00012 0.00007 0.00177 0.00184 2.07654 A5 1.75658 -0.00011 0.00003 -0.00142 -0.00139 1.75519 A6 1.77805 0.00003 0.00003 -0.00059 -0.00056 1.77749 A7 2.06310 -0.00010 -0.00005 -0.00040 -0.00045 2.06266 A8 2.10407 0.00012 0.00016 -0.00042 -0.00026 2.10381 A9 2.06275 -0.00003 -0.00007 0.00009 0.00002 2.06277 A10 2.07611 -0.00004 0.00002 -0.00080 -0.00078 2.07534 A11 2.07452 0.00014 0.00004 0.00205 0.00210 2.07662 A12 1.77885 -0.00010 -0.00001 -0.00115 -0.00115 1.77769 A13 1.98598 -0.00001 0.00000 0.00042 0.00041 1.98639 A14 1.68432 -0.00006 -0.00020 -0.00053 -0.00073 1.68359 A15 1.75605 -0.00002 0.00008 -0.00135 -0.00127 1.75478 A16 1.68443 -0.00006 -0.00021 -0.00056 -0.00076 1.68367 A17 1.75658 -0.00011 0.00003 -0.00142 -0.00139 1.75519 A18 1.77805 0.00003 0.00003 -0.00059 -0.00056 1.77749 A19 1.98547 0.00004 -0.00002 0.00091 0.00088 1.98635 A20 2.07653 -0.00008 0.00003 -0.00126 -0.00123 2.07530 A21 2.07471 0.00012 0.00007 0.00177 0.00184 2.07654 A22 2.06310 -0.00010 -0.00005 -0.00040 -0.00045 2.06266 A23 2.10407 0.00012 0.00016 -0.00042 -0.00026 2.10381 A24 2.06275 -0.00003 -0.00007 0.00009 0.00002 2.06277 A25 1.77885 -0.00010 -0.00001 -0.00115 -0.00115 1.77769 A26 1.68432 -0.00006 -0.00020 -0.00053 -0.00073 1.68359 A27 1.75605 -0.00002 0.00008 -0.00135 -0.00127 1.75478 A28 2.07611 -0.00004 0.00002 -0.00080 -0.00078 2.07534 A29 2.07452 0.00014 0.00004 0.00205 0.00210 2.07662 A30 1.98598 -0.00001 0.00000 0.00042 0.00041 1.98639 D1 -2.86278 -0.00018 -0.00001 -0.00586 -0.00587 -2.86865 D2 0.62972 -0.00013 -0.00013 -0.00354 -0.00367 0.62605 D3 -0.31062 -0.00002 0.00012 -0.00299 -0.00286 -0.31348 D4 -3.10129 0.00002 0.00000 -0.00067 -0.00067 -3.10196 D5 1.59807 -0.00009 0.00021 -0.00437 -0.00416 1.59391 D6 -1.19261 -0.00004 0.00009 -0.00205 -0.00197 -1.19458 D7 -1.16248 -0.00001 -0.00015 0.00282 0.00267 -1.15981 D8 3.00068 0.00008 -0.00012 0.00414 0.00402 3.00470 D9 0.98051 0.00010 -0.00008 0.00413 0.00406 0.98457 D10 3.10091 -0.00001 -0.00008 0.00234 0.00225 3.10317 D11 0.98089 0.00007 -0.00005 0.00365 0.00360 0.98450 D12 -1.03928 0.00010 -0.00001 0.00365 0.00364 -1.03564 D13 0.95781 -0.00010 -0.00018 0.00116 0.00098 0.95879 D14 -1.16221 -0.00002 -0.00014 0.00248 0.00233 -1.15988 D15 3.10080 0.00000 -0.00011 0.00248 0.00237 3.10317 D16 -0.62951 0.00012 0.00013 0.00340 0.00353 -0.62599 D17 3.10152 -0.00005 0.00001 0.00022 0.00022 3.10175 D18 1.19304 -0.00002 -0.00010 0.00176 0.00165 1.19469 D19 2.86293 0.00018 0.00000 0.00581 0.00581 2.86874 D20 0.31078 0.00001 -0.00012 0.00263 0.00251 0.31328 D21 -1.59771 0.00004 -0.00023 0.00417 0.00394 -1.59377 D22 1.16248 0.00001 0.00015 -0.00282 -0.00267 1.15981 D23 -3.10091 0.00001 0.00008 -0.00234 -0.00225 -3.10317 D24 -0.95781 0.00010 0.00018 -0.00116 -0.00098 -0.95879 D25 -3.00068 -0.00008 0.00012 -0.00414 -0.00402 -3.00470 D26 -0.98089 -0.00007 0.00005 -0.00365 -0.00360 -0.98450 D27 1.16221 0.00002 0.00014 -0.00248 -0.00233 1.15988 D28 -0.98051 -0.00010 0.00008 -0.00413 -0.00406 -0.98457 D29 1.03928 -0.00010 0.00001 -0.00365 -0.00364 1.03564 D30 -3.10080 0.00000 0.00011 -0.00248 -0.00237 -3.10317 D31 -1.59807 0.00009 -0.00021 0.00437 0.00416 -1.59391 D32 1.19261 0.00004 -0.00009 0.00205 0.00197 1.19458 D33 2.86278 0.00018 0.00001 0.00586 0.00587 2.86865 D34 -0.62972 0.00013 0.00013 0.00354 0.00367 -0.62605 D35 0.31062 0.00002 -0.00012 0.00299 0.00286 0.31348 D36 3.10129 -0.00002 0.00000 0.00067 0.00067 3.10196 D37 -1.19304 0.00002 0.00010 -0.00176 -0.00165 -1.19469 D38 0.62951 -0.00012 -0.00013 -0.00340 -0.00353 0.62599 D39 -3.10152 0.00005 -0.00001 -0.00022 -0.00022 -3.10175 D40 1.59771 -0.00004 0.00023 -0.00417 -0.00394 1.59377 D41 -2.86293 -0.00018 0.00000 -0.00581 -0.00581 -2.86874 D42 -0.31078 -0.00001 0.00012 -0.00263 -0.00251 -0.31328 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.007632 0.001800 NO RMS Displacement 0.001907 0.001200 NO Predicted change in Energy=-5.997805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425177 0.122966 0.655643 2 1 0 1.502831 1.193260 0.606854 3 1 0 2.375702 -0.380925 0.679314 4 6 0 0.346839 -0.442326 1.324911 5 1 0 0.403200 -1.483076 1.591355 6 6 0 -0.906152 0.155843 1.276782 7 1 0 -0.969585 1.228120 1.265513 8 1 0 -1.731942 -0.323020 1.773486 9 6 0 -1.425177 -0.122966 -0.655643 10 1 0 -1.502831 -1.193260 -0.606854 11 1 0 -2.375702 0.380925 -0.679314 12 6 0 -0.346839 0.442326 -1.324911 13 1 0 -0.403200 1.483076 -1.591355 14 6 0 0.906152 -0.155843 -1.276782 15 1 0 0.969585 -1.228120 -1.265513 16 1 0 1.731942 0.323020 -1.773486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.076088 1.801447 0.000000 4 C 1.389348 2.127690 2.129988 0.000000 5 H 2.121170 3.056338 2.436661 1.075792 0.000000 6 C 2.412880 2.707071 3.378707 1.389285 2.121183 7 H 2.707064 2.558884 3.758138 2.127650 3.056353 8 H 3.378738 3.758176 4.251271 2.129973 2.436746 9 C 3.147137 3.449577 4.036748 2.676682 3.200291 10 H 3.449577 4.025241 4.166189 2.777930 2.923879 11 H 4.036748 4.166189 5.000213 3.479496 4.043851 12 C 2.676682 2.777930 3.479496 2.878430 3.574121 13 H 3.200291 2.923879 4.043851 3.574121 4.424700 14 C 2.020244 2.392528 2.456939 2.676510 3.200111 15 H 2.392455 3.106958 2.545045 2.777693 2.923609 16 H 2.456581 2.544764 2.631766 3.479127 4.043474 6 7 8 9 10 6 C 0.000000 7 H 1.074211 0.000000 8 H 1.076082 1.801460 0.000000 9 C 2.020244 2.392455 2.456581 0.000000 10 H 2.392528 3.106958 2.544764 1.074215 0.000000 11 H 2.456939 2.545045 2.631766 1.076088 1.801447 12 C 2.676510 2.777693 3.479127 1.389348 2.127690 13 H 3.200111 2.923609 4.043474 2.121170 3.056338 14 C 3.146789 3.449204 4.036288 2.412880 2.707071 15 H 3.449204 4.024872 4.165689 2.707064 2.558884 16 H 4.036288 4.165689 4.999686 3.378738 3.758176 11 12 13 14 15 11 H 0.000000 12 C 2.129988 0.000000 13 H 2.436661 1.075792 0.000000 14 C 3.378707 1.389285 2.121183 0.000000 15 H 3.758138 2.127650 3.056353 1.074211 0.000000 16 H 4.251271 2.129973 2.436746 1.076082 1.801460 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425177 0.122966 0.655643 2 1 0 1.502831 1.193260 0.606854 3 1 0 2.375702 -0.380925 0.679314 4 6 0 0.346839 -0.442326 1.324911 5 1 0 0.403200 -1.483076 1.591355 6 6 0 -0.906152 0.155843 1.276782 7 1 0 -0.969585 1.228120 1.265513 8 1 0 -1.731942 -0.323020 1.773486 9 6 0 -1.425177 -0.122966 -0.655643 10 1 0 -1.502831 -1.193260 -0.606854 11 1 0 -2.375702 0.380925 -0.679314 12 6 0 -0.346839 0.442326 -1.324911 13 1 0 -0.403200 1.483076 -1.591355 14 6 0 0.906152 -0.155843 -1.276782 15 1 0 0.969585 -1.228120 -1.265513 16 1 0 1.731942 0.323020 -1.773486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892646 4.0345277 2.4713277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7505949049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321644 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020360 -0.000136510 0.000047227 2 1 -0.000061369 0.000018238 -0.000044188 3 1 -0.000039812 0.000050804 0.000014394 4 6 0.000077941 0.000089051 0.000120623 5 1 -0.000027647 -0.000063035 -0.000077399 6 6 -0.000047988 -0.000128377 0.000020660 7 1 0.000031974 0.000018531 -0.000060374 8 1 0.000051234 0.000055537 0.000019541 9 6 0.000020360 0.000136510 -0.000047227 10 1 0.000061369 -0.000018238 0.000044188 11 1 0.000039812 -0.000050804 -0.000014394 12 6 -0.000077941 -0.000089051 -0.000120623 13 1 0.000027647 0.000063035 0.000077399 14 6 0.000047988 0.000128377 -0.000020660 15 1 -0.000031974 -0.000018531 0.000060374 16 1 -0.000051234 -0.000055537 -0.000019541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136510 RMS 0.000064968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086970 RMS 0.000031035 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.08D-06 DEPred=-6.00D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.8096D+00 6.7224D-02 Trust test= 1.18D+00 RLast= 2.24D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00781 0.01133 0.01832 0.02234 0.02305 Eigenvalues --- 0.03464 0.04470 0.05847 0.05997 0.06102 Eigenvalues --- 0.06169 0.06509 0.06940 0.07008 0.07032 Eigenvalues --- 0.07973 0.07989 0.07992 0.08037 0.09075 Eigenvalues --- 0.09238 0.09543 0.11494 0.14745 0.15088 Eigenvalues --- 0.16257 0.16960 0.22074 0.36535 0.36596 Eigenvalues --- 0.36721 0.36734 0.36735 0.36735 0.36943 Eigenvalues --- 0.36943 0.36944 0.37525 0.43285 0.44806 Eigenvalues --- 0.47599 0.55113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.78589971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22219 -0.21828 -0.00391 Iteration 1 RMS(Cart)= 0.00082107 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 6.34D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 -0.00007 0.00008 0.00002 2.02999 R2 2.03351 -0.00006 0.00003 -0.00019 -0.00017 2.03334 R3 2.62549 -0.00009 0.00013 -0.00024 -0.00011 2.62538 R4 3.81771 0.00001 0.00017 0.00027 0.00044 3.81815 R5 2.03295 0.00004 -0.00008 0.00017 0.00009 2.03305 R6 2.62537 -0.00005 0.00008 -0.00011 -0.00003 2.62534 R7 2.02996 0.00002 -0.00005 0.00008 0.00003 2.02999 R8 2.03350 -0.00006 0.00003 -0.00019 -0.00016 2.03334 R9 3.81771 0.00001 0.00017 0.00027 0.00044 3.81815 R10 2.02997 0.00002 -0.00007 0.00008 0.00002 2.02999 R11 2.03351 -0.00006 0.00003 -0.00019 -0.00017 2.03334 R12 2.62549 -0.00009 0.00013 -0.00024 -0.00011 2.62538 R13 2.03295 0.00004 -0.00008 0.00017 0.00009 2.03305 R14 2.62537 -0.00005 0.00008 -0.00011 -0.00003 2.62534 R15 2.02996 0.00002 -0.00005 0.00008 0.00003 2.02999 R16 2.03350 -0.00006 0.00003 -0.00019 -0.00016 2.03334 A1 1.98635 0.00002 0.00020 0.00003 0.00023 1.98659 A2 2.07530 0.00000 -0.00028 -0.00024 -0.00052 2.07478 A3 1.68367 -0.00005 -0.00010 -0.00040 -0.00050 1.68316 A4 2.07654 -0.00001 0.00039 0.00011 0.00049 2.07703 A5 1.75519 0.00000 -0.00032 0.00030 -0.00002 1.75517 A6 1.77749 0.00004 -0.00013 0.00026 0.00012 1.77761 A7 2.06266 0.00001 -0.00008 0.00024 0.00015 2.06281 A8 2.10381 -0.00003 -0.00011 -0.00057 -0.00068 2.10314 A9 2.06277 0.00001 0.00003 0.00009 0.00011 2.06288 A10 2.07534 0.00000 -0.00018 -0.00034 -0.00052 2.07482 A11 2.07662 -0.00002 0.00045 0.00002 0.00047 2.07709 A12 1.77769 0.00001 -0.00025 0.00019 -0.00007 1.77763 A13 1.98639 0.00001 0.00009 0.00005 0.00014 1.98653 A14 1.68359 -0.00004 -0.00010 -0.00033 -0.00043 1.68316 A15 1.75478 0.00004 -0.00031 0.00061 0.00030 1.75509 A16 1.68367 -0.00005 -0.00010 -0.00040 -0.00050 1.68316 A17 1.75519 0.00000 -0.00032 0.00030 -0.00002 1.75517 A18 1.77749 0.00004 -0.00013 0.00026 0.00012 1.77761 A19 1.98635 0.00002 0.00020 0.00003 0.00023 1.98659 A20 2.07530 0.00000 -0.00028 -0.00024 -0.00052 2.07478 A21 2.07654 -0.00001 0.00039 0.00011 0.00049 2.07703 A22 2.06266 0.00001 -0.00008 0.00024 0.00015 2.06281 A23 2.10381 -0.00003 -0.00011 -0.00057 -0.00068 2.10314 A24 2.06277 0.00001 0.00003 0.00009 0.00011 2.06288 A25 1.77769 0.00001 -0.00025 0.00019 -0.00007 1.77763 A26 1.68359 -0.00004 -0.00010 -0.00033 -0.00043 1.68316 A27 1.75478 0.00004 -0.00031 0.00061 0.00030 1.75509 A28 2.07534 0.00000 -0.00018 -0.00034 -0.00052 2.07482 A29 2.07662 -0.00002 0.00045 0.00002 0.00047 2.07709 A30 1.98639 0.00001 0.00009 0.00005 0.00014 1.98653 D1 -2.86865 -0.00005 -0.00130 -0.00099 -0.00229 -2.87094 D2 0.62605 -0.00001 -0.00077 -0.00024 -0.00102 0.62503 D3 -0.31348 -0.00004 -0.00068 -0.00117 -0.00185 -0.31532 D4 -3.10196 0.00000 -0.00015 -0.00042 -0.00057 -3.10253 D5 1.59391 -0.00001 -0.00099 -0.00059 -0.00158 1.59233 D6 -1.19458 0.00002 -0.00046 0.00016 -0.00030 -1.19488 D7 -1.15981 0.00002 0.00064 0.00075 0.00140 -1.15842 D8 3.00470 0.00003 0.00093 0.00116 0.00209 3.00679 D9 0.98457 0.00002 0.00093 0.00107 0.00199 0.98656 D10 3.10317 0.00002 0.00053 0.00076 0.00129 3.10446 D11 0.98450 0.00002 0.00082 0.00117 0.00199 0.98648 D12 -1.03564 0.00002 0.00081 0.00107 0.00189 -1.03375 D13 0.95879 0.00002 0.00028 0.00044 0.00072 0.95951 D14 -1.15988 0.00002 0.00056 0.00085 0.00142 -1.15846 D15 3.10317 0.00002 0.00056 0.00076 0.00132 3.10449 D16 -0.62599 0.00001 0.00074 0.00020 0.00095 -0.62504 D17 3.10175 0.00001 0.00005 0.00068 0.00072 3.10247 D18 1.19469 -0.00004 0.00040 -0.00020 0.00020 1.19489 D19 2.86874 0.00004 0.00129 0.00092 0.00221 2.87095 D20 0.31328 0.00004 0.00060 0.00140 0.00199 0.31528 D21 -1.59377 -0.00001 0.00095 0.00052 0.00147 -1.59230 D22 1.15981 -0.00002 -0.00064 -0.00075 -0.00140 1.15842 D23 -3.10317 -0.00002 -0.00053 -0.00076 -0.00129 -3.10446 D24 -0.95879 -0.00002 -0.00028 -0.00044 -0.00072 -0.95951 D25 -3.00470 -0.00003 -0.00093 -0.00116 -0.00209 -3.00679 D26 -0.98450 -0.00002 -0.00082 -0.00117 -0.00199 -0.98648 D27 1.15988 -0.00002 -0.00056 -0.00085 -0.00142 1.15846 D28 -0.98457 -0.00002 -0.00093 -0.00107 -0.00199 -0.98656 D29 1.03564 -0.00002 -0.00081 -0.00107 -0.00189 1.03375 D30 -3.10317 -0.00002 -0.00056 -0.00076 -0.00132 -3.10449 D31 -1.59391 0.00001 0.00099 0.00059 0.00158 -1.59233 D32 1.19458 -0.00002 0.00046 -0.00016 0.00030 1.19488 D33 2.86865 0.00005 0.00130 0.00099 0.00229 2.87094 D34 -0.62605 0.00001 0.00077 0.00024 0.00102 -0.62503 D35 0.31348 0.00004 0.00068 0.00117 0.00185 0.31532 D36 3.10196 0.00000 0.00015 0.00042 0.00057 3.10253 D37 -1.19469 0.00004 -0.00040 0.00020 -0.00020 -1.19489 D38 0.62599 -0.00001 -0.00074 -0.00020 -0.00095 0.62504 D39 -3.10175 -0.00001 -0.00005 -0.00068 -0.00072 -3.10247 D40 1.59377 0.00001 -0.00095 -0.00052 -0.00147 1.59230 D41 -2.86874 -0.00004 -0.00129 -0.00092 -0.00221 -2.87095 D42 -0.31328 -0.00004 -0.00060 -0.00140 -0.00199 -0.31528 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002912 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-7.738579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424865 0.122972 0.655820 2 1 0 1.501290 1.193352 0.606807 3 1 0 2.375771 -0.380017 0.679295 4 6 0 0.346836 -0.442733 1.325116 5 1 0 0.402838 -1.483883 1.590266 6 6 0 -0.905941 0.155846 1.276874 7 1 0 -0.968440 1.228184 1.264873 8 1 0 -1.732064 -0.322062 1.773763 9 6 0 -1.424865 -0.122972 -0.655820 10 1 0 -1.501290 -1.193352 -0.606807 11 1 0 -2.375771 0.380017 -0.679295 12 6 0 -0.346836 0.442733 -1.325116 13 1 0 -0.402838 1.483883 -1.590266 14 6 0 0.905941 -0.155846 -1.276874 15 1 0 0.968440 -1.228184 -1.264873 16 1 0 1.732064 0.322062 -1.773763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074224 0.000000 3 H 1.075998 1.801517 0.000000 4 C 1.389289 2.127324 2.130163 0.000000 5 H 2.121252 3.056367 2.437386 1.075841 0.000000 6 C 2.412352 2.705581 3.378444 1.389271 2.121280 7 H 2.705614 2.556136 3.756722 2.127332 3.056402 8 H 3.378469 3.756707 4.251533 2.130181 2.437480 9 C 3.146719 3.448089 4.036513 2.676803 3.199606 10 H 3.448089 4.023021 4.164994 2.776927 2.921856 11 H 4.036513 4.164994 5.000057 3.479536 4.042982 12 C 2.676803 2.776927 3.479536 2.879055 3.573977 13 H 3.199606 2.921856 4.042982 3.573977 4.424086 14 C 2.020476 2.392285 2.457081 2.676799 3.199576 15 H 2.392280 3.106598 2.545537 2.776935 2.921833 16 H 2.457007 2.545490 2.631496 3.479486 4.042891 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075999 1.801486 0.000000 9 C 2.020476 2.392280 2.457007 0.000000 10 H 2.392285 3.106598 2.545490 1.074224 0.000000 11 H 2.457081 2.545537 2.631496 1.075998 1.801517 12 C 2.676799 2.776935 3.479486 1.389289 2.127324 13 H 3.199576 2.921833 4.042891 2.121252 3.056367 14 C 3.146696 3.448089 4.036469 2.412352 2.705581 15 H 3.448089 4.023041 4.164984 2.705614 2.556136 16 H 4.036469 4.164984 5.000003 3.378469 3.756707 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437386 1.075841 0.000000 14 C 3.378444 1.389271 2.121280 0.000000 15 H 3.756722 2.127332 3.056402 1.074225 0.000000 16 H 4.251533 2.130181 2.437480 1.075999 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424865 0.122972 0.655820 2 1 0 1.501290 1.193352 0.606807 3 1 0 2.375771 -0.380017 0.679295 4 6 0 0.346836 -0.442733 1.325116 5 1 0 0.402838 -1.483883 1.590266 6 6 0 -0.905941 0.155846 1.276874 7 1 0 -0.968440 1.228184 1.264873 8 1 0 -1.732064 -0.322062 1.773763 9 6 0 -1.424865 -0.122972 -0.655820 10 1 0 -1.501290 -1.193352 -0.606807 11 1 0 -2.375771 0.380017 -0.679295 12 6 0 -0.346836 0.442733 -1.325116 13 1 0 -0.402838 1.483883 -1.590266 14 6 0 0.905941 -0.155846 -1.276874 15 1 0 0.968440 -1.228184 -1.264873 16 1 0 1.732064 0.322062 -1.773763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906426 4.0336765 2.4716355 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7586305665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000008 0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322464 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018560 -0.000036028 0.000004930 2 1 0.000001932 0.000009622 -0.000001193 3 1 0.000000131 0.000010843 0.000006749 4 6 0.000013720 0.000028158 -0.000007782 5 1 -0.000006281 -0.000006362 -0.000004238 6 6 -0.000010153 -0.000032325 -0.000008500 7 1 0.000004173 0.000009638 -0.000000962 8 1 0.000009287 0.000007074 0.000011214 9 6 0.000018560 0.000036028 -0.000004930 10 1 -0.000001932 -0.000009622 0.000001193 11 1 -0.000000131 -0.000010843 -0.000006749 12 6 -0.000013720 -0.000028158 0.000007782 13 1 0.000006281 0.000006362 0.000004238 14 6 0.000010153 0.000032325 0.000008500 15 1 -0.000004173 -0.000009638 0.000000962 16 1 -0.000009287 -0.000007074 -0.000011214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036028 RMS 0.000013936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019996 RMS 0.000005483 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.20D-07 DEPred=-7.74D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.01D-02 DXMaxT set to 1.67D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00780 0.01105 0.01813 0.02241 0.02305 Eigenvalues --- 0.03467 0.04467 0.05845 0.05993 0.06100 Eigenvalues --- 0.06171 0.06380 0.06940 0.07011 0.07048 Eigenvalues --- 0.07911 0.07990 0.07992 0.08041 0.09076 Eigenvalues --- 0.09241 0.09588 0.11494 0.14710 0.15081 Eigenvalues --- 0.16292 0.16970 0.22074 0.36535 0.36599 Eigenvalues --- 0.36734 0.36735 0.36735 0.36783 0.36943 Eigenvalues --- 0.36943 0.36944 0.37423 0.43287 0.44804 Eigenvalues --- 0.47573 0.54537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09388 -0.11313 0.01730 0.00195 Iteration 1 RMS(Cart)= 0.00006692 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.67D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00001 0.00002 0.00003 2.03002 R2 2.03334 0.00000 -0.00002 0.00001 -0.00001 2.03333 R3 2.62538 -0.00002 -0.00002 -0.00001 -0.00004 2.62534 R4 3.81815 0.00000 0.00006 -0.00017 -0.00011 3.81804 R5 2.03305 0.00000 0.00002 0.00000 0.00001 2.03306 R6 2.62534 -0.00001 -0.00001 0.00000 -0.00001 2.62533 R7 2.02999 0.00001 0.00001 0.00002 0.00003 2.03002 R8 2.03334 -0.00001 -0.00002 0.00001 -0.00001 2.03333 R9 3.81815 0.00000 0.00006 -0.00017 -0.00011 3.81804 R10 2.02999 0.00001 0.00001 0.00002 0.00003 2.03002 R11 2.03334 0.00000 -0.00002 0.00001 -0.00001 2.03333 R12 2.62538 -0.00002 -0.00002 -0.00001 -0.00004 2.62534 R13 2.03305 0.00000 0.00002 0.00000 0.00001 2.03306 R14 2.62534 -0.00001 -0.00001 0.00000 -0.00001 2.62533 R15 2.02999 0.00001 0.00001 0.00002 0.00003 2.03002 R16 2.03334 -0.00001 -0.00002 0.00001 -0.00001 2.03333 A1 1.98659 0.00000 0.00000 -0.00006 -0.00006 1.98653 A2 2.07478 0.00000 -0.00002 -0.00002 -0.00004 2.07474 A3 1.68316 0.00000 -0.00007 0.00005 -0.00001 1.68315 A4 2.07703 0.00000 0.00002 0.00002 0.00004 2.07708 A5 1.75517 0.00000 0.00003 0.00006 0.00010 1.75527 A6 1.77761 0.00000 0.00003 -0.00001 0.00002 1.77763 A7 2.06281 0.00000 0.00002 0.00000 0.00002 2.06282 A8 2.10314 0.00000 -0.00003 0.00004 0.00001 2.10314 A9 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A10 2.07482 0.00000 -0.00003 -0.00005 -0.00008 2.07474 A11 2.07709 0.00000 0.00001 -0.00001 0.00000 2.07709 A12 1.77763 0.00000 0.00001 -0.00001 0.00000 1.77763 A13 1.98653 0.00000 0.00000 -0.00002 -0.00001 1.98652 A14 1.68316 0.00000 -0.00006 0.00006 0.00000 1.68316 A15 1.75509 0.00001 0.00007 0.00010 0.00017 1.75526 A16 1.68316 0.00000 -0.00007 0.00005 -0.00001 1.68315 A17 1.75517 0.00000 0.00003 0.00006 0.00010 1.75527 A18 1.77761 0.00000 0.00003 -0.00001 0.00002 1.77763 A19 1.98659 0.00000 0.00000 -0.00006 -0.00006 1.98653 A20 2.07478 0.00000 -0.00002 -0.00002 -0.00004 2.07474 A21 2.07703 0.00000 0.00002 0.00002 0.00004 2.07708 A22 2.06281 0.00000 0.00002 0.00000 0.00002 2.06282 A23 2.10314 0.00000 -0.00003 0.00004 0.00001 2.10314 A24 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A25 1.77763 0.00000 0.00001 -0.00001 0.00000 1.77763 A26 1.68316 0.00000 -0.00006 0.00006 0.00000 1.68316 A27 1.75509 0.00001 0.00007 0.00010 0.00017 1.75526 A28 2.07482 0.00000 -0.00003 -0.00005 -0.00008 2.07474 A29 2.07709 0.00000 0.00001 -0.00001 0.00000 2.07709 A30 1.98653 0.00000 0.00000 -0.00002 -0.00001 1.98652 D1 -2.87094 0.00000 -0.00010 0.00001 -0.00010 -2.87104 D2 0.62503 0.00000 -0.00005 0.00005 0.00000 0.62503 D3 -0.31532 -0.00001 -0.00010 -0.00012 -0.00022 -0.31555 D4 -3.10253 -0.00001 -0.00004 -0.00008 -0.00013 -3.10266 D5 1.59233 0.00000 -0.00003 -0.00004 -0.00008 1.59225 D6 -1.19488 0.00000 0.00002 0.00000 0.00002 -1.19486 D7 -1.15842 0.00000 0.00005 -0.00003 0.00003 -1.15839 D8 3.00679 0.00000 0.00010 0.00001 0.00011 3.00691 D9 0.98656 0.00000 0.00010 0.00000 0.00009 0.98665 D10 3.10446 0.00000 0.00006 0.00001 0.00007 3.10453 D11 0.98648 0.00000 0.00011 0.00005 0.00016 0.98664 D12 -1.03375 0.00000 0.00011 0.00003 0.00014 -1.03362 D13 0.95951 0.00000 0.00002 -0.00003 -0.00002 0.95950 D14 -1.15846 0.00000 0.00006 0.00000 0.00007 -1.15839 D15 3.10449 0.00000 0.00006 -0.00001 0.00005 3.10454 D16 -0.62504 0.00000 0.00004 -0.00004 0.00000 -0.62504 D17 3.10247 0.00001 0.00006 0.00012 0.00018 3.10265 D18 1.19489 0.00000 -0.00003 0.00000 -0.00003 1.19486 D19 2.87095 0.00000 0.00010 -0.00001 0.00008 2.87103 D20 0.31528 0.00001 0.00012 0.00014 0.00026 0.31554 D21 -1.59230 0.00000 0.00003 0.00003 0.00006 -1.59225 D22 1.15842 0.00000 -0.00005 0.00003 -0.00003 1.15839 D23 -3.10446 0.00000 -0.00006 -0.00001 -0.00007 -3.10453 D24 -0.95951 0.00000 -0.00002 0.00003 0.00002 -0.95950 D25 -3.00679 0.00000 -0.00010 -0.00001 -0.00011 -3.00691 D26 -0.98648 0.00000 -0.00011 -0.00005 -0.00016 -0.98664 D27 1.15846 0.00000 -0.00006 0.00000 -0.00007 1.15839 D28 -0.98656 0.00000 -0.00010 0.00000 -0.00009 -0.98665 D29 1.03375 0.00000 -0.00011 -0.00003 -0.00014 1.03362 D30 -3.10449 0.00000 -0.00006 0.00001 -0.00005 -3.10454 D31 -1.59233 0.00000 0.00003 0.00004 0.00008 -1.59225 D32 1.19488 0.00000 -0.00002 0.00000 -0.00002 1.19486 D33 2.87094 0.00000 0.00010 -0.00001 0.00010 2.87104 D34 -0.62503 0.00000 0.00005 -0.00005 0.00000 -0.62503 D35 0.31532 0.00001 0.00010 0.00012 0.00022 0.31555 D36 3.10253 0.00001 0.00004 0.00008 0.00013 3.10266 D37 -1.19489 0.00000 0.00003 0.00000 0.00003 -1.19486 D38 0.62504 0.00000 -0.00004 0.00004 0.00000 0.62504 D39 -3.10247 -0.00001 -0.00006 -0.00012 -0.00018 -3.10265 D40 1.59230 0.00000 -0.00003 -0.00003 -0.00006 1.59225 D41 -2.87095 0.00000 -0.00010 0.00001 -0.00008 -2.87103 D42 -0.31528 -0.00001 -0.00012 -0.00014 -0.00026 -0.31554 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.179546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.823 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8762 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4381 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0053 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5641 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8495 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1902 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5008 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1943 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8785 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8505 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8198 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4378 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5591 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4381 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5641 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8495 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.823 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8762 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0053 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1902 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5008 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1943 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8505 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4378 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5591 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8785 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0084 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8198 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.493 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8117 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0668 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.762 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2335 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4618 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3725 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 172.2765 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.5257 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8722 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 56.5212 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -59.2296 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9759 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.375 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8741 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8122 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7584 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4622 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4933 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0639 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2322 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3725 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8722 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9759 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -172.2765 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.5212 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.375 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -56.5257 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 59.2296 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8741 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2335 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4618 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.493 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8117 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0668 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.762 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4622 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8122 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7584 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2322 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4933 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424865 0.122972 0.655820 2 1 0 1.501290 1.193352 0.606807 3 1 0 2.375771 -0.380017 0.679295 4 6 0 0.346836 -0.442733 1.325116 5 1 0 0.402838 -1.483883 1.590266 6 6 0 -0.905941 0.155846 1.276874 7 1 0 -0.968440 1.228184 1.264873 8 1 0 -1.732064 -0.322062 1.773763 9 6 0 -1.424865 -0.122972 -0.655820 10 1 0 -1.501290 -1.193352 -0.606807 11 1 0 -2.375771 0.380017 -0.679295 12 6 0 -0.346836 0.442733 -1.325116 13 1 0 -0.402838 1.483883 -1.590266 14 6 0 0.905941 -0.155846 -1.276874 15 1 0 0.968440 -1.228184 -1.264873 16 1 0 1.732064 0.322062 -1.773763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074224 0.000000 3 H 1.075998 1.801517 0.000000 4 C 1.389289 2.127324 2.130163 0.000000 5 H 2.121252 3.056367 2.437386 1.075841 0.000000 6 C 2.412352 2.705581 3.378444 1.389271 2.121280 7 H 2.705614 2.556136 3.756722 2.127332 3.056402 8 H 3.378469 3.756707 4.251533 2.130181 2.437480 9 C 3.146719 3.448089 4.036513 2.676803 3.199606 10 H 3.448089 4.023021 4.164994 2.776927 2.921856 11 H 4.036513 4.164994 5.000057 3.479536 4.042982 12 C 2.676803 2.776927 3.479536 2.879055 3.573977 13 H 3.199606 2.921856 4.042982 3.573977 4.424086 14 C 2.020476 2.392285 2.457081 2.676799 3.199576 15 H 2.392280 3.106598 2.545537 2.776935 2.921833 16 H 2.457007 2.545490 2.631496 3.479486 4.042891 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075999 1.801486 0.000000 9 C 2.020476 2.392280 2.457007 0.000000 10 H 2.392285 3.106598 2.545490 1.074224 0.000000 11 H 2.457081 2.545537 2.631496 1.075998 1.801517 12 C 2.676799 2.776935 3.479486 1.389289 2.127324 13 H 3.199576 2.921833 4.042891 2.121252 3.056367 14 C 3.146696 3.448089 4.036469 2.412352 2.705581 15 H 3.448089 4.023041 4.164984 2.705614 2.556136 16 H 4.036469 4.164984 5.000003 3.378469 3.756707 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437386 1.075841 0.000000 14 C 3.378444 1.389271 2.121280 0.000000 15 H 3.756722 2.127332 3.056402 1.074225 0.000000 16 H 4.251533 2.130181 2.437480 1.075999 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424865 0.122972 0.655820 2 1 0 1.501290 1.193352 0.606807 3 1 0 2.375771 -0.380017 0.679295 4 6 0 0.346836 -0.442733 1.325116 5 1 0 0.402838 -1.483883 1.590266 6 6 0 -0.905941 0.155846 1.276874 7 1 0 -0.968440 1.228184 1.264873 8 1 0 -1.732064 -0.322062 1.773763 9 6 0 -1.424865 -0.122972 -0.655820 10 1 0 -1.501290 -1.193352 -0.606807 11 1 0 -2.375771 0.380017 -0.679295 12 6 0 -0.346836 0.442733 -1.325116 13 1 0 -0.402838 1.483883 -1.590266 14 6 0 0.905941 -0.155846 -1.276874 15 1 0 0.968440 -1.228184 -1.264873 16 1 0 1.732064 0.322062 -1.773763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906426 4.0336765 2.4716355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34109 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12133 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28949 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40631 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45975 1.48853 1.61266 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77724 1.95838 2.00058 2.28245 2.30807 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373138 0.397084 0.387639 0.438450 -0.042376 -0.112853 2 H 0.397084 0.474373 -0.024072 -0.049725 0.002274 0.000556 3 H 0.387639 -0.024072 0.471767 -0.044485 -0.002378 0.003386 4 C 0.438450 -0.049725 -0.044485 5.303741 0.407693 0.438457 5 H -0.042376 0.002274 -0.002378 0.407693 0.468712 -0.042369 6 C -0.112853 0.000556 0.003386 0.438457 -0.042369 5.373124 7 H 0.000555 0.001854 -0.000042 -0.049722 0.002273 0.397086 8 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002378 0.387637 9 C -0.018454 0.000461 0.000187 -0.055804 0.000217 0.093319 10 H 0.000461 -0.000005 -0.000011 -0.006386 0.000397 -0.021000 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010554 12 C -0.055804 -0.006386 0.001084 -0.052657 0.000010 -0.055803 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093319 -0.021000 -0.010554 -0.055803 0.000217 -0.018455 15 H -0.020999 0.000959 -0.000563 -0.006387 0.000397 0.000461 16 H -0.010555 -0.000563 -0.000292 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003386 -0.018454 0.000461 0.000187 -0.055804 2 H 0.001854 -0.000042 0.000461 -0.000005 -0.000011 -0.006386 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049722 -0.044481 -0.055804 -0.006386 0.001084 -0.052657 5 H 0.002273 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397086 0.387637 0.093319 -0.021000 -0.010554 -0.055803 7 H 0.474372 -0.024075 -0.020999 0.000959 -0.000563 -0.006387 8 H -0.024075 0.471768 -0.010555 -0.000563 -0.000292 0.001084 9 C -0.020999 -0.010555 5.373138 0.397084 0.387639 0.438450 10 H 0.000959 -0.000563 0.397084 0.474373 -0.024072 -0.049725 11 H -0.000563 -0.000292 0.387639 -0.024072 0.471767 -0.044485 12 C -0.006387 0.001084 0.438450 -0.049725 -0.044485 5.303741 13 H 0.000397 -0.000016 -0.042376 0.002274 -0.002378 0.407693 14 C 0.000461 0.000187 -0.112853 0.000556 0.003386 0.438457 15 H -0.000005 -0.000011 0.000555 0.001854 -0.000042 -0.049722 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044481 13 14 15 16 1 C 0.000217 0.093319 -0.020999 -0.010555 2 H 0.000397 -0.021000 0.000959 -0.000563 3 H -0.000016 -0.010554 -0.000563 -0.000292 4 C 0.000010 -0.055803 -0.006387 0.001084 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 -0.018455 0.000461 0.000187 7 H 0.000397 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042376 -0.112853 0.000555 0.003386 10 H 0.002274 0.000556 0.001854 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407693 0.438457 -0.049722 -0.044481 13 H 0.468712 -0.042369 0.002273 -0.002378 14 C -0.042369 5.373124 0.397086 0.387637 15 H 0.002273 0.397086 0.474372 -0.024075 16 H -0.002378 0.387637 -0.024075 0.471768 Mulliken charges: 1 1 C -0.433394 2 H 0.223846 3 H 0.218412 4 C -0.225068 5 H 0.207338 6 C -0.433394 7 H 0.223846 8 H 0.218415 9 C -0.433394 10 H 0.223846 11 H 0.218412 12 C -0.225068 13 H 0.207338 14 C -0.433394 15 H 0.223846 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 4 C -0.017730 6 C 0.008866 9 C 0.008864 12 C -0.017730 14 C 0.008866 Electronic spatial extent (au): = 569.8899 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= -36.2528 YY= -36.5049 ZZ= -44.1359 XY= -0.2918 XZ= -2.2777 YZ= -1.0484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7117 YY= 2.4597 ZZ= -5.1714 XY= -0.2918 XZ= -2.2777 YZ= -1.0484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9449 YYYY= -88.9784 ZZZZ= -396.6586 XXXY= 2.3164 XXXZ= -7.4474 YYYX= 4.8261 YYYZ= 11.9481 ZZZX= -16.6549 ZZZY= 8.0247 XXYY= -68.6174 XXZZ= -114.4485 YYZZ= -71.6020 XXYZ= 1.3512 YYXZ= -0.6896 ZZXY= 2.1958 N-N= 2.317586305665D+02 E-N=-1.001858034352D+03 KE= 2.312266454510D+02 Symmetry AG KE= 1.142143874161D+02 Symmetry AU KE= 1.170122580349D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RHF|3-21G|C6H10|AWP13|26-Nov-2015| 0||# opt=modredundant freq hf/3-21g geom=connectivity integral=grid=ul trafine||Chair_TS_OptFreq_Frozen2||0,1|C,1.4248645221,0.1229718501,0.6 558198457|H,1.5012897347,1.1933522439,0.6068071882|H,2.3757709483,-0.3 800170782,0.6792954043|C,0.3468358244,-0.4427329382,1.3251159494|H,0.4 028381547,-1.4838831654,1.5902659091|C,-0.9059412876,0.1558456306,1.27 68735934|H,-0.9684402875,1.228183661,1.2648729945|H,-1.7320643514,-0.3 220620883,1.7737630779|C,-1.4248645221,-0.1229718501,-0.6558198457|H,- 1.5012897347,-1.1933522439,-0.6068071882|H,-2.3757709483,0.3800170782, -0.6792954043|C,-0.3468358244,0.4427329382,-1.3251159494|H,-0.40283815 47,1.4838831654,-1.5902659091|C,0.9059412876,-0.1558456306,-1.27687359 34|H,0.9684402875,-1.228183661,-1.2648729945|H,1.7320643514,0.32206208 83,-1.7737630779||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193225| RMSD=1.611e-009|RMSF=1.394e-005|Dipole=0.,0.,0.|Quadrupole=2.0160883,1 .8287035,-3.8447918,-0.216917,-1.6934508,-0.7794653|PG=CI [X(C6H10)]|| @ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 17:40:19 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" ------------------------ Chair_TS_OptFreq_Frozen2 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4248645221,0.1229718501,0.6558198457 H,0,1.5012897347,1.1933522439,0.6068071882 H,0,2.3757709483,-0.3800170782,0.6792954043 C,0,0.3468358244,-0.4427329382,1.3251159494 H,0,0.4028381547,-1.4838831654,1.5902659091 C,0,-0.9059412876,0.1558456306,1.2768735934 H,0,-0.9684402875,1.228183661,1.2648729945 H,0,-1.7320643514,-0.3220620883,1.7737630779 C,0,-1.4248645221,-0.1229718501,-0.6558198457 H,0,-1.5012897347,-1.1933522439,-0.6068071882 H,0,-2.3757709483,0.3800170782,-0.6792954043 C,0,-0.3468358244,0.4427329382,-1.3251159494 H,0,-0.4028381547,1.4838831654,-1.5902659091 C,0,0.9059412876,-0.1558456306,-1.2768735934 H,0,0.9684402875,-1.228183661,-1.2648729945 H,0,1.7320643514,0.3220620883,-1.7737630779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.823 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8762 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4381 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0053 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5641 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8495 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1902 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5008 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1943 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8785 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0084 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8505 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8198 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4378 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5591 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4381 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5641 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8495 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.823 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8762 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0053 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1902 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5008 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1943 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8505 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4378 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5591 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8785 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0084 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8198 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.493 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8117 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0668 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.762 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2335 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4618 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3725 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 172.2765 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.5257 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8722 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 56.5212 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.2296 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9759 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.375 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.8741 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8122 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7584 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4622 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4933 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0639 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2322 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3725 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8722 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9759 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -172.2765 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.5212 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.375 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.5257 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 59.2296 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8741 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2335 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4618 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.493 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8117 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0668 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.762 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4622 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8122 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7584 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2322 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4933 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0639 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424865 0.122972 0.655820 2 1 0 1.501290 1.193352 0.606807 3 1 0 2.375771 -0.380017 0.679295 4 6 0 0.346836 -0.442733 1.325116 5 1 0 0.402838 -1.483883 1.590266 6 6 0 -0.905941 0.155846 1.276874 7 1 0 -0.968440 1.228184 1.264873 8 1 0 -1.732064 -0.322062 1.773763 9 6 0 -1.424865 -0.122972 -0.655820 10 1 0 -1.501290 -1.193352 -0.606807 11 1 0 -2.375771 0.380017 -0.679295 12 6 0 -0.346836 0.442733 -1.325116 13 1 0 -0.402838 1.483883 -1.590266 14 6 0 0.905941 -0.155846 -1.276874 15 1 0 0.968440 -1.228184 -1.264873 16 1 0 1.732064 0.322062 -1.773763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074224 0.000000 3 H 1.075998 1.801517 0.000000 4 C 1.389289 2.127324 2.130163 0.000000 5 H 2.121252 3.056367 2.437386 1.075841 0.000000 6 C 2.412352 2.705581 3.378444 1.389271 2.121280 7 H 2.705614 2.556136 3.756722 2.127332 3.056402 8 H 3.378469 3.756707 4.251533 2.130181 2.437480 9 C 3.146719 3.448089 4.036513 2.676803 3.199606 10 H 3.448089 4.023021 4.164994 2.776927 2.921856 11 H 4.036513 4.164994 5.000057 3.479536 4.042982 12 C 2.676803 2.776927 3.479536 2.879055 3.573977 13 H 3.199606 2.921856 4.042982 3.573977 4.424086 14 C 2.020476 2.392285 2.457081 2.676799 3.199576 15 H 2.392280 3.106598 2.545537 2.776935 2.921833 16 H 2.457007 2.545490 2.631496 3.479486 4.042891 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075999 1.801486 0.000000 9 C 2.020476 2.392280 2.457007 0.000000 10 H 2.392285 3.106598 2.545490 1.074224 0.000000 11 H 2.457081 2.545537 2.631496 1.075998 1.801517 12 C 2.676799 2.776935 3.479486 1.389289 2.127324 13 H 3.199576 2.921833 4.042891 2.121252 3.056367 14 C 3.146696 3.448089 4.036469 2.412352 2.705581 15 H 3.448089 4.023041 4.164984 2.705614 2.556136 16 H 4.036469 4.164984 5.000003 3.378469 3.756707 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437386 1.075841 0.000000 14 C 3.378444 1.389271 2.121280 0.000000 15 H 3.756722 2.127332 3.056402 1.074225 0.000000 16 H 4.251533 2.130181 2.437480 1.075999 1.801486 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424865 0.122972 0.655820 2 1 0 1.501290 1.193352 0.606807 3 1 0 2.375771 -0.380017 0.679295 4 6 0 0.346836 -0.442733 1.325116 5 1 0 0.402838 -1.483883 1.590266 6 6 0 -0.905941 0.155846 1.276874 7 1 0 -0.968440 1.228184 1.264873 8 1 0 -1.732064 -0.322062 1.773763 9 6 0 -1.424865 -0.122972 -0.655820 10 1 0 -1.501290 -1.193352 -0.606807 11 1 0 -2.375771 0.380017 -0.679295 12 6 0 -0.346836 0.442733 -1.325116 13 1 0 -0.402838 1.483883 -1.590266 14 6 0 0.905941 -0.155846 -1.276874 15 1 0 0.968440 -1.228184 -1.264873 16 1 0 1.732064 0.322062 -1.773763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906426 4.0336765 2.4716355 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7586305665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_OptFreq_Frozen2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322464 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -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 symmetry-blocked form, NReq=5785819. 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= 2.60D+01 3.41D+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= 2.58D+00 5.28D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.72D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.33D-03 2.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-04 3.15D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-06 8.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.35D-08 6.44D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.77D-10 5.29D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.42D-12 6.55D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.54D-14 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 28 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= 1.48D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.03D-02 1.08D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.03D-03 1.66D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.31D-05 1.83D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.98D-07 2.02D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.27D-08 2.23D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.78D-11 1.93D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.29D-13 1.07D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.18D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34109 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12133 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28949 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40631 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45975 1.48853 1.61266 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77724 1.95838 2.00058 2.28245 2.30807 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373138 0.397084 0.387639 0.438450 -0.042376 -0.112853 2 H 0.397084 0.474373 -0.024072 -0.049725 0.002274 0.000556 3 H 0.387639 -0.024072 0.471767 -0.044485 -0.002378 0.003386 4 C 0.438450 -0.049725 -0.044485 5.303741 0.407693 0.438457 5 H -0.042376 0.002274 -0.002378 0.407693 0.468712 -0.042369 6 C -0.112853 0.000556 0.003386 0.438457 -0.042369 5.373124 7 H 0.000555 0.001854 -0.000042 -0.049722 0.002273 0.397086 8 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002378 0.387637 9 C -0.018454 0.000461 0.000187 -0.055804 0.000217 0.093319 10 H 0.000461 -0.000005 -0.000011 -0.006386 0.000397 -0.021000 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010554 12 C -0.055804 -0.006386 0.001084 -0.052657 0.000010 -0.055803 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093319 -0.021000 -0.010554 -0.055803 0.000217 -0.018455 15 H -0.020999 0.000959 -0.000563 -0.006387 0.000397 0.000461 16 H -0.010555 -0.000563 -0.000292 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003386 -0.018454 0.000461 0.000187 -0.055804 2 H 0.001854 -0.000042 0.000461 -0.000005 -0.000011 -0.006386 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049722 -0.044481 -0.055804 -0.006386 0.001084 -0.052657 5 H 0.002273 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397086 0.387637 0.093319 -0.021000 -0.010554 -0.055803 7 H 0.474372 -0.024075 -0.020999 0.000959 -0.000563 -0.006387 8 H -0.024075 0.471768 -0.010555 -0.000563 -0.000292 0.001084 9 C -0.020999 -0.010555 5.373138 0.397084 0.387639 0.438450 10 H 0.000959 -0.000563 0.397084 0.474373 -0.024072 -0.049725 11 H -0.000563 -0.000292 0.387639 -0.024072 0.471767 -0.044485 12 C -0.006387 0.001084 0.438450 -0.049725 -0.044485 5.303741 13 H 0.000397 -0.000016 -0.042376 0.002274 -0.002378 0.407693 14 C 0.000461 0.000187 -0.112853 0.000556 0.003386 0.438457 15 H -0.000005 -0.000011 0.000555 0.001854 -0.000042 -0.049722 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044481 13 14 15 16 1 C 0.000217 0.093319 -0.020999 -0.010555 2 H 0.000397 -0.021000 0.000959 -0.000563 3 H -0.000016 -0.010554 -0.000563 -0.000292 4 C 0.000010 -0.055803 -0.006387 0.001084 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 -0.018455 0.000461 0.000187 7 H 0.000397 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042376 -0.112853 0.000555 0.003386 10 H 0.002274 0.000556 0.001854 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407693 0.438457 -0.049722 -0.044481 13 H 0.468712 -0.042369 0.002273 -0.002378 14 C -0.042369 5.373124 0.397086 0.387637 15 H 0.002273 0.397086 0.474372 -0.024075 16 H -0.002378 0.387637 -0.024075 0.471768 Mulliken charges: 1 1 C -0.433394 2 H 0.223846 3 H 0.218412 4 C -0.225068 5 H 0.207338 6 C -0.433394 7 H 0.223846 8 H 0.218415 9 C -0.433394 10 H 0.223846 11 H 0.218412 12 C -0.225068 13 H 0.207338 14 C -0.433394 15 H 0.223846 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 4 C -0.017730 6 C 0.008866 9 C 0.008864 12 C -0.017730 14 C 0.008866 APT charges: 1 1 C 0.084202 2 H -0.009710 3 H 0.018010 4 C -0.212445 5 H 0.027455 6 C 0.084181 7 H -0.009708 8 H 0.018015 9 C 0.084202 10 H -0.009710 11 H 0.018010 12 C -0.212445 13 H 0.027455 14 C 0.084181 15 H -0.009708 16 H 0.018015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092502 4 C -0.184990 6 C 0.092488 9 C 0.092502 12 C -0.184990 14 C 0.092488 Electronic spatial extent (au): = 569.8899 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= -36.2528 YY= -36.5049 ZZ= -44.1359 XY= -0.2918 XZ= -2.2777 YZ= -1.0484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7117 YY= 2.4597 ZZ= -5.1714 XY= -0.2918 XZ= -2.2777 YZ= -1.0484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9449 YYYY= -88.9784 ZZZZ= -396.6586 XXXY= 2.3164 XXXZ= -7.4474 YYYX= 4.8261 YYYZ= 11.9481 ZZZX= -16.6549 ZZZY= 8.0247 XXYY= -68.6174 XXZZ= -114.4485 YYZZ= -71.6020 XXYZ= 1.3512 YYXZ= -0.6896 ZZXY= 2.1958 N-N= 2.317586305665D+02 E-N=-1.001858034364D+03 KE= 2.312266454533D+02 Symmetry AG KE= 1.142143874184D+02 Symmetry AU KE= 1.170122580349D+02 Exact polarizability: 70.335 -2.146 51.331 -2.161 -7.013 63.198 Approx polarizability: 68.641 -2.676 47.870 -1.928 -8.914 62.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9279 -0.9221 0.0005 0.0009 0.0012 2.1763 Low frequencies --- 2.6934 209.5353 395.9989 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9034610 0.5953033 7.5550671 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -817.9279 209.5353 395.9989 Red. masses -- 9.8843 2.2190 6.7668 Frc consts -- 3.8961 0.0574 0.6252 IR Inten -- 5.8539 1.5761 0.0000 Raman Activ -- 0.0000 0.0000 16.9213 Depolar (P) -- 0.0000 0.0000 0.3838 Depolar (U) -- 0.0000 0.0000 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.44 -0.03 0.16 -0.01 0.09 0.00 0.32 2 1 -0.10 -0.03 -0.19 -0.23 0.17 -0.09 0.02 0.00 0.16 3 1 0.02 -0.04 -0.01 0.06 0.33 0.01 0.08 -0.01 0.23 4 6 0.13 0.00 -0.03 0.06 0.00 -0.02 0.05 -0.01 0.19 5 1 0.05 0.00 -0.01 0.21 0.00 -0.06 0.07 0.00 0.25 6 6 -0.18 -0.01 -0.40 -0.02 -0.16 0.03 0.08 0.00 0.32 7 1 0.01 0.03 0.21 -0.16 -0.16 0.19 0.06 -0.01 0.15 8 1 0.02 0.04 0.00 0.04 -0.33 -0.03 0.05 -0.01 0.24 9 6 0.05 0.01 0.44 -0.03 0.16 -0.01 -0.09 0.00 -0.32 10 1 -0.10 -0.03 -0.19 -0.23 0.17 -0.09 -0.02 0.00 -0.16 11 1 0.02 -0.04 -0.01 0.06 0.33 0.01 -0.08 0.01 -0.23 12 6 0.13 0.00 -0.03 0.06 0.00 -0.02 -0.05 0.01 -0.19 13 1 0.05 0.00 -0.01 0.21 0.00 -0.06 -0.07 0.00 -0.25 14 6 -0.18 -0.01 -0.40 -0.02 -0.16 0.03 -0.08 0.00 -0.32 15 1 0.01 0.03 0.21 -0.16 -0.16 0.19 -0.06 0.01 -0.15 16 1 0.02 0.04 0.00 0.04 -0.33 -0.03 -0.05 0.01 -0.24 4 5 6 AG AU AG Frequencies -- 419.2118 422.0346 497.0693 Red. masses -- 4.3763 1.9979 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3565 0.0000 Raman Activ -- 17.2223 0.0000 3.8812 Depolar (P) -- 0.7500 0.0000 0.5423 Depolar (U) -- 0.8571 0.0000 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.15 0.04 -0.05 -0.06 0.08 -0.06 -0.03 2 1 0.29 0.01 0.19 0.18 -0.07 -0.25 0.35 -0.08 -0.08 3 1 0.18 -0.07 0.11 -0.02 -0.16 0.01 -0.03 -0.29 0.03 4 6 0.12 0.00 -0.03 0.03 0.13 0.10 0.01 0.11 0.01 5 1 0.10 0.00 -0.03 0.11 0.21 0.39 0.03 0.14 0.11 6 6 0.11 -0.02 -0.24 -0.07 -0.05 -0.04 -0.09 -0.06 0.02 7 1 0.15 -0.02 -0.31 -0.28 -0.07 -0.12 -0.34 -0.07 0.11 8 1 0.10 0.06 -0.19 0.02 -0.16 0.00 0.04 -0.29 0.01 9 6 -0.22 -0.01 -0.15 0.04 -0.05 -0.06 -0.08 0.06 0.03 10 1 -0.29 -0.01 -0.19 0.18 -0.07 -0.25 -0.35 0.08 0.08 11 1 -0.18 0.07 -0.11 -0.02 -0.16 0.01 0.03 0.29 -0.03 12 6 -0.12 0.00 0.03 0.03 0.13 0.10 -0.01 -0.11 -0.01 13 1 -0.10 0.00 0.03 0.11 0.21 0.39 -0.03 -0.14 -0.11 14 6 -0.11 0.02 0.24 -0.07 -0.05 -0.04 0.09 0.06 -0.02 15 1 -0.15 0.02 0.31 -0.28 -0.07 -0.12 0.34 0.07 -0.11 16 1 -0.10 -0.06 0.19 0.02 -0.16 0.00 -0.04 0.29 -0.01 7 8 9 AU AG AU Frequencies -- 528.0658 574.7915 876.2035 Red. masses -- 1.5774 2.6369 1.6033 Frc consts -- 0.2592 0.5133 0.7252 IR Inten -- 1.2905 0.0000 171.7689 Raman Activ -- 0.0000 36.2119 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.03 -0.06 -0.08 -0.06 0.03 -0.01 0.03 2 1 -0.31 0.02 -0.11 -0.14 -0.07 -0.09 -0.07 -0.01 -0.13 3 1 0.04 0.24 0.02 -0.01 0.03 -0.06 0.07 0.07 0.37 4 6 0.02 -0.06 0.09 0.05 -0.04 0.21 -0.04 0.00 -0.14 5 1 0.09 0.02 0.35 0.15 0.06 0.57 0.09 0.14 0.34 6 6 0.05 0.01 -0.06 0.02 -0.08 -0.08 -0.01 -0.01 0.05 7 1 0.22 0.01 -0.25 0.07 -0.08 -0.15 -0.01 -0.02 -0.15 8 1 -0.02 0.24 0.03 -0.02 0.03 -0.05 0.12 0.07 0.35 9 6 -0.08 0.01 -0.03 0.06 0.08 0.06 0.03 -0.01 0.03 10 1 -0.31 0.02 -0.11 0.14 0.07 0.09 -0.07 -0.01 -0.13 11 1 0.04 0.24 0.02 0.01 -0.03 0.06 0.07 0.07 0.37 12 6 0.02 -0.06 0.09 -0.05 0.04 -0.21 -0.04 0.00 -0.14 13 1 0.09 0.02 0.35 -0.15 -0.06 -0.57 0.09 0.14 0.34 14 6 0.05 0.01 -0.06 -0.02 0.08 0.08 -0.01 -0.01 0.05 15 1 0.22 0.01 -0.25 -0.07 0.08 0.15 -0.01 -0.02 -0.15 16 1 -0.02 0.24 0.03 0.02 -0.03 0.05 0.12 0.07 0.35 10 11 12 AG AU AG Frequencies -- 876.6471 905.2747 909.6369 Red. masses -- 1.3914 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.1706 0.0000 Raman Activ -- 9.7496 0.0000 0.7393 Depolar (P) -- 0.7222 0.0000 0.7500 Depolar (U) -- 0.8387 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.04 -0.01 -0.01 0.03 -0.05 0.01 2 1 0.09 0.02 0.12 -0.02 -0.03 -0.19 -0.26 -0.04 -0.23 3 1 -0.10 -0.12 -0.31 -0.10 -0.12 -0.43 0.17 0.23 0.20 4 6 0.03 0.04 0.11 0.06 0.00 -0.02 0.02 0.00 0.00 5 1 -0.11 -0.11 -0.42 0.11 0.00 -0.03 -0.06 0.00 0.02 6 6 0.03 0.02 -0.01 -0.03 0.01 0.03 0.02 0.05 -0.02 7 1 -0.02 0.02 0.15 0.08 0.03 0.17 -0.11 0.04 0.33 8 1 -0.07 -0.12 -0.32 0.13 0.12 0.42 0.04 -0.23 -0.25 9 6 0.04 -0.02 0.00 -0.04 -0.01 -0.01 -0.03 0.05 -0.01 10 1 -0.09 -0.02 -0.12 -0.02 -0.03 -0.19 0.26 0.04 0.23 11 1 0.10 0.12 0.31 -0.10 -0.12 -0.43 -0.17 -0.23 -0.20 12 6 -0.03 -0.04 -0.11 0.06 0.00 -0.02 -0.02 0.00 0.00 13 1 0.11 0.11 0.42 0.11 0.00 -0.03 0.06 0.00 -0.02 14 6 -0.03 -0.02 0.01 -0.03 0.01 0.03 -0.02 -0.05 0.02 15 1 0.02 -0.02 -0.15 0.08 0.03 0.17 0.11 -0.04 -0.33 16 1 0.07 0.12 0.32 0.13 0.12 0.42 -0.04 0.23 0.25 13 14 15 AU AG AU Frequencies -- 1019.1280 1087.1556 1097.1155 Red. masses -- 1.2973 1.9470 1.2732 Frc consts -- 0.7938 1.3558 0.9029 IR Inten -- 3.4902 0.0000 38.3939 Raman Activ -- 0.0000 36.4020 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 -0.11 0.02 0.06 0.06 -0.02 -0.01 2 1 0.35 0.06 0.16 0.08 -0.01 -0.05 -0.14 -0.02 -0.22 3 1 -0.16 -0.22 0.00 -0.26 -0.26 -0.11 0.17 0.19 0.10 4 6 -0.02 0.00 0.00 -0.03 0.02 -0.10 0.01 0.03 0.04 5 1 0.19 0.00 -0.05 0.09 0.14 0.34 -0.11 -0.11 -0.42 6 6 -0.02 -0.08 -0.01 0.13 0.01 0.00 -0.06 -0.02 0.02 7 1 0.22 -0.07 -0.31 -0.09 -0.01 0.00 0.01 -0.02 -0.26 8 1 -0.13 0.22 0.08 0.17 -0.27 -0.22 -0.10 0.19 0.17 9 6 -0.01 0.08 0.01 0.11 -0.02 -0.06 0.06 -0.02 -0.01 10 1 0.35 0.06 0.16 -0.08 0.01 0.05 -0.14 -0.02 -0.22 11 1 -0.16 -0.22 0.00 0.26 0.26 0.11 0.17 0.19 0.10 12 6 -0.02 0.00 0.00 0.03 -0.02 0.10 0.01 0.03 0.04 13 1 0.19 0.00 -0.05 -0.09 -0.14 -0.34 -0.11 -0.11 -0.42 14 6 -0.02 -0.08 -0.01 -0.13 -0.01 0.00 -0.06 -0.02 0.02 15 1 0.22 -0.07 -0.31 0.09 0.01 0.00 0.01 -0.02 -0.26 16 1 -0.13 0.22 0.08 -0.17 0.27 0.22 -0.10 0.19 0.17 16 17 18 AG AU AU Frequencies -- 1107.4054 1135.3234 1137.2679 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7819 IR Inten -- 0.0000 4.2891 2.7777 Raman Activ -- 3.5564 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.11 0.02 -0.01 0.02 0.00 0.01 2 1 0.18 0.00 -0.28 -0.01 0.04 0.05 -0.08 0.04 0.39 3 1 -0.10 -0.12 0.28 0.18 0.13 -0.36 0.06 0.08 -0.25 4 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 5 1 0.25 0.00 -0.07 0.08 0.02 0.31 -0.16 0.00 0.04 6 6 -0.01 -0.03 0.01 -0.10 0.02 0.05 0.01 0.00 -0.02 7 1 0.30 -0.01 0.16 0.03 0.04 0.04 -0.27 -0.03 -0.30 8 1 -0.22 0.13 -0.19 -0.33 0.14 -0.22 0.17 -0.08 0.19 9 6 0.01 -0.03 0.00 0.11 0.02 -0.01 0.02 0.00 0.01 10 1 -0.18 0.00 0.28 -0.01 0.04 0.05 -0.08 0.04 0.39 11 1 0.10 0.12 -0.28 0.18 0.13 -0.36 0.06 0.08 -0.25 12 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 13 1 -0.25 0.00 0.07 0.08 0.02 0.31 -0.16 0.00 0.04 14 6 0.01 0.03 -0.01 -0.10 0.02 0.05 0.01 0.00 -0.02 15 1 -0.30 0.01 -0.16 0.03 0.04 0.04 -0.27 -0.03 -0.30 16 1 0.22 -0.13 0.19 -0.33 0.14 -0.22 0.17 -0.08 0.19 19 20 21 AG AG AG Frequencies -- 1164.9275 1221.9050 1247.3341 Red. masses -- 1.2571 1.1709 1.2330 Frc consts -- 1.0051 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9768 12.5972 7.7154 Depolar (P) -- 0.6646 0.0862 0.7500 Depolar (U) -- 0.7985 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 -0.02 -0.04 0.03 0.00 -0.01 -0.07 2 1 0.04 -0.01 0.16 -0.14 -0.07 -0.42 0.04 0.01 0.34 3 1 -0.09 -0.05 0.43 -0.01 -0.01 0.04 0.03 0.05 0.36 4 6 0.01 0.04 0.03 0.00 0.04 0.00 0.02 0.00 -0.01 5 1 -0.05 -0.02 -0.19 -0.07 -0.04 -0.28 -0.01 0.00 0.00 6 6 0.05 -0.01 -0.05 0.03 -0.04 0.02 0.03 0.01 0.06 7 1 0.05 -0.01 0.15 -0.09 -0.07 -0.44 -0.13 -0.01 -0.31 8 1 0.29 -0.05 0.33 0.03 -0.01 0.03 -0.15 -0.05 -0.32 9 6 0.06 0.01 0.02 0.02 0.04 -0.03 0.00 0.01 0.07 10 1 -0.04 0.01 -0.16 0.14 0.07 0.42 -0.04 -0.01 -0.34 11 1 0.09 0.05 -0.43 0.01 0.01 -0.04 -0.03 -0.05 -0.36 12 6 -0.01 -0.04 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.01 13 1 0.05 0.02 0.19 0.07 0.04 0.28 0.01 0.00 0.00 14 6 -0.05 0.01 0.05 -0.03 0.04 -0.02 -0.03 -0.01 -0.06 15 1 -0.05 0.01 -0.15 0.09 0.07 0.44 0.13 0.01 0.31 16 1 -0.29 0.05 -0.33 -0.03 0.01 -0.03 0.15 0.05 0.32 22 23 24 AU AU AG Frequencies -- 1267.1045 1367.8022 1391.5113 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2697 1.6088 2.1356 IR Inten -- 6.2082 2.9372 0.0000 Raman Activ -- 0.0000 0.0000 23.8808 Depolar (P) -- 0.0000 0.0000 0.2107 Depolar (U) -- 0.0000 0.0000 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.08 -0.05 -0.05 0.00 0.00 -0.08 0.02 2 1 -0.03 -0.02 -0.41 -0.14 -0.04 0.23 -0.33 -0.04 0.28 3 1 -0.09 -0.11 -0.23 -0.05 -0.03 0.16 0.07 0.07 -0.14 4 6 -0.01 -0.01 -0.03 0.09 0.00 -0.03 -0.01 0.15 -0.05 5 1 -0.01 0.00 -0.02 0.50 -0.01 -0.13 0.00 0.17 0.00 6 6 0.06 0.01 0.06 -0.04 0.05 0.03 0.01 -0.08 0.01 7 1 -0.18 -0.02 -0.37 -0.23 0.05 -0.14 0.42 -0.05 0.08 8 1 -0.04 -0.11 -0.24 -0.12 0.04 -0.11 -0.12 0.08 -0.08 9 6 -0.02 0.02 0.08 -0.05 -0.05 0.00 0.00 0.08 -0.02 10 1 -0.03 -0.02 -0.41 -0.14 -0.04 0.23 0.33 0.04 -0.28 11 1 -0.09 -0.11 -0.23 -0.05 -0.03 0.16 -0.07 -0.07 0.14 12 6 -0.01 -0.01 -0.03 0.09 0.00 -0.03 0.01 -0.15 0.05 13 1 -0.01 0.00 -0.02 0.50 -0.01 -0.13 0.00 -0.17 0.00 14 6 0.06 0.01 0.06 -0.04 0.05 0.03 -0.01 0.08 -0.01 15 1 -0.18 -0.02 -0.37 -0.23 0.05 -0.14 -0.42 0.05 -0.08 16 1 -0.04 -0.11 -0.24 -0.12 0.04 -0.11 0.12 -0.08 0.08 25 26 27 AG AU AU Frequencies -- 1411.8380 1414.3775 1575.2005 Red. masses -- 1.3655 1.9618 1.4008 Frc consts -- 1.6037 2.3123 2.0478 IR Inten -- 0.0000 1.1730 4.9074 Raman Activ -- 26.1123 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.03 -0.02 -0.08 0.04 -0.02 0.03 -0.02 2 1 -0.17 -0.05 0.12 -0.34 -0.05 0.21 -0.14 0.03 0.04 3 1 -0.04 -0.05 -0.04 0.03 0.03 -0.22 -0.16 -0.22 0.14 4 6 0.07 0.00 -0.02 -0.01 0.15 -0.05 0.12 0.00 -0.03 5 1 0.60 -0.01 -0.16 0.00 0.18 -0.01 -0.48 0.01 0.13 6 6 -0.05 0.05 -0.01 0.03 -0.08 0.03 -0.01 -0.03 0.02 7 1 -0.21 0.05 -0.02 0.39 -0.06 0.01 -0.14 -0.02 0.03 8 1 -0.02 0.05 0.06 -0.14 0.03 -0.18 -0.20 0.23 -0.04 9 6 0.04 0.05 -0.03 -0.02 -0.08 0.04 -0.02 0.03 -0.02 10 1 0.17 0.05 -0.12 -0.34 -0.05 0.21 -0.14 0.03 0.04 11 1 0.04 0.05 0.04 0.03 0.03 -0.22 -0.16 -0.22 0.14 12 6 -0.07 0.00 0.02 -0.01 0.15 -0.05 0.12 0.00 -0.03 13 1 -0.60 0.01 0.16 0.00 0.18 -0.01 -0.48 0.01 0.13 14 6 0.05 -0.05 0.01 0.03 -0.08 0.03 -0.01 -0.03 0.02 15 1 0.21 -0.05 0.02 0.39 -0.06 0.01 -0.14 -0.02 0.03 16 1 0.02 -0.05 -0.06 -0.14 0.03 -0.18 -0.20 0.23 -0.04 28 29 30 AG AU AU Frequencies -- 1605.9350 1677.6671 1679.4278 Red. masses -- 1.2442 1.4320 1.2232 Frc consts -- 1.8905 2.3747 2.0326 IR Inten -- 0.0000 0.1995 11.5202 Raman Activ -- 18.3093 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.05 -0.03 0.02 2 1 0.27 -0.03 0.01 -0.36 0.05 -0.01 0.33 -0.06 -0.02 3 1 0.18 0.30 -0.08 -0.09 -0.29 -0.02 0.14 0.32 -0.07 4 6 -0.09 0.00 0.03 -0.09 0.00 0.02 -0.01 0.02 -0.02 5 1 0.29 0.00 -0.08 0.20 0.00 -0.05 0.00 0.03 0.00 6 6 0.00 0.02 0.01 0.06 -0.02 -0.03 0.06 -0.04 -0.01 7 1 0.23 0.02 -0.14 -0.30 -0.04 0.18 -0.30 -0.05 0.15 8 1 0.19 -0.30 -0.01 -0.06 0.28 0.06 -0.15 0.33 0.01 9 6 0.00 0.02 0.01 0.07 0.02 -0.01 -0.05 -0.03 0.02 10 1 -0.27 0.03 -0.01 -0.36 0.05 -0.01 0.33 -0.06 -0.02 11 1 -0.18 -0.30 0.08 -0.09 -0.29 -0.02 0.14 0.32 -0.07 12 6 0.09 0.00 -0.03 -0.09 0.00 0.02 -0.01 0.02 -0.02 13 1 -0.29 0.00 0.08 0.20 0.00 -0.05 0.00 0.03 0.00 14 6 0.00 -0.02 -0.01 0.06 -0.02 -0.03 0.06 -0.04 -0.01 15 1 -0.23 -0.02 0.14 -0.30 -0.04 0.18 -0.30 -0.05 0.15 16 1 -0.19 0.30 0.01 -0.06 0.28 0.06 -0.15 0.33 0.01 31 32 33 AG AG AU Frequencies -- 1680.6779 1731.9350 3299.2086 Red. masses -- 1.2186 2.5163 1.0604 Frc consts -- 2.0280 4.4470 6.8008 IR Inten -- 0.0000 0.0000 18.9501 Raman Activ -- 18.7574 3.3315 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.11 0.03 -0.05 -0.03 -0.01 0.00 2 1 -0.33 0.06 0.02 -0.32 0.07 0.05 0.01 0.26 -0.02 3 1 -0.15 -0.33 0.06 -0.02 -0.22 0.01 0.33 -0.18 0.00 4 6 0.00 -0.02 0.02 -0.19 0.00 0.05 0.00 -0.02 0.01 5 1 0.00 -0.03 0.01 0.33 0.00 -0.09 -0.02 0.27 -0.07 6 6 -0.06 0.04 0.01 0.12 -0.03 -0.01 0.03 -0.01 -0.01 7 1 0.30 0.05 -0.15 -0.30 -0.06 0.11 -0.01 0.26 -0.01 8 1 0.15 -0.33 -0.02 -0.02 0.22 0.00 -0.29 -0.17 0.17 9 6 -0.05 -0.03 0.02 -0.11 -0.03 0.05 -0.03 -0.01 0.00 10 1 0.33 -0.06 -0.02 0.32 -0.07 -0.05 0.01 0.26 -0.02 11 1 0.15 0.33 -0.06 0.02 0.22 -0.01 0.33 -0.18 0.00 12 6 0.00 0.02 -0.02 0.19 0.00 -0.05 0.00 -0.02 0.01 13 1 0.00 0.03 -0.01 -0.33 0.00 0.09 -0.02 0.27 -0.07 14 6 0.06 -0.04 -0.01 -0.12 0.03 0.01 0.03 -0.01 -0.01 15 1 -0.30 -0.05 0.15 0.30 0.06 -0.11 -0.01 0.26 -0.01 16 1 -0.15 0.33 0.02 0.02 -0.22 0.00 -0.29 -0.17 0.17 34 35 36 AG AG AU Frequencies -- 3299.7058 3304.0211 3306.0808 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8395 6.8075 IR Inten -- 0.0000 0.0000 42.2152 Raman Activ -- 48.8025 149.4142 0.0000 Depolar (P) -- 0.7500 0.2682 0.0000 Depolar (U) -- 0.8571 0.4230 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 2 1 0.01 0.32 -0.02 0.01 0.23 -0.02 -0.02 -0.34 0.02 3 1 0.33 -0.18 0.00 0.30 -0.17 0.01 -0.32 0.18 -0.01 4 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.02 0.37 -0.10 0.00 0.00 0.00 6 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.01 7 1 0.01 -0.32 0.01 -0.01 0.23 -0.01 -0.01 0.34 -0.01 8 1 0.29 0.18 -0.17 -0.26 -0.16 0.16 -0.28 -0.17 0.17 9 6 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.01 0.00 10 1 -0.01 -0.32 0.02 -0.01 -0.23 0.02 -0.02 -0.34 0.02 11 1 -0.33 0.18 0.00 -0.30 0.17 -0.01 -0.32 0.18 -0.01 12 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 -0.37 0.10 0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.02 -0.01 15 1 -0.01 0.32 -0.01 0.01 -0.23 0.01 -0.01 0.34 -0.01 16 1 -0.29 -0.18 0.17 0.26 0.16 -0.16 -0.28 -0.17 0.17 37 38 39 AU AG AU Frequencies -- 3316.9870 3319.5660 3372.5632 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0512 7.0355 7.4696 IR Inten -- 26.5855 0.0000 6.1896 Raman Activ -- 0.0000 319.9258 0.0000 Depolar (P) -- 0.0000 0.1415 0.0000 Depolar (U) -- 0.0000 0.2479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.02 0.00 0.02 -0.04 0.00 2 1 -0.01 -0.22 0.01 -0.01 -0.26 0.02 0.03 0.36 -0.02 3 1 -0.08 0.04 0.00 -0.12 0.07 0.00 -0.30 0.15 0.00 4 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 5 1 -0.03 0.60 -0.16 -0.03 0.54 -0.14 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.02 0.04 -0.01 7 1 0.01 -0.22 0.01 0.01 -0.27 0.01 0.02 -0.37 0.01 8 1 0.07 0.04 -0.04 0.11 0.06 -0.06 -0.26 -0.15 0.15 9 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 -0.04 0.00 10 1 -0.01 -0.22 0.01 0.01 0.26 -0.02 0.03 0.36 -0.02 11 1 -0.08 0.04 0.00 0.12 -0.07 0.00 -0.30 0.15 0.00 12 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 13 1 -0.03 0.60 -0.16 0.03 -0.54 0.14 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.02 0.04 -0.01 15 1 0.01 -0.22 0.01 -0.01 0.27 -0.01 0.02 -0.37 0.01 16 1 0.07 0.04 -0.04 -0.11 -0.06 0.06 -0.26 -0.15 0.15 40 41 42 AG AG AU Frequencies -- 3378.1921 3378.5621 3383.0803 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4997 IR Inten -- 0.0000 0.0000 43.3109 Raman Activ -- 124.5563 93.1179 0.0000 Depolar (P) -- 0.6450 0.7499 0.0000 Depolar (U) -- 0.7842 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 2 1 0.03 0.34 -0.02 -0.03 -0.39 0.02 -0.03 -0.37 0.02 3 1 -0.28 0.15 0.00 0.30 -0.15 0.00 0.28 -0.14 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.16 -0.04 0.00 0.00 0.00 0.01 -0.17 0.04 6 6 -0.02 -0.04 0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 7 1 -0.03 0.36 -0.01 -0.02 0.37 -0.01 0.03 -0.37 0.01 8 1 0.26 0.15 -0.15 0.24 0.14 -0.14 -0.24 -0.14 0.14 9 6 -0.02 0.04 0.00 0.02 -0.05 0.00 -0.02 0.04 0.00 10 1 -0.03 -0.34 0.02 0.03 0.39 -0.02 -0.03 -0.37 0.02 11 1 0.28 -0.15 0.00 -0.30 0.15 0.00 0.28 -0.14 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.01 -0.16 0.04 0.00 0.00 0.00 0.01 -0.17 0.04 14 6 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 15 1 0.03 -0.36 0.01 0.02 -0.37 0.01 0.03 -0.37 0.01 16 1 -0.26 -0.15 0.15 -0.24 -0.14 0.14 -0.24 -0.14 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13477 447.41843 730.18096 X 0.25473 0.96619 0.04001 Y -0.10452 -0.01362 0.99443 Z 0.96135 -0.25749 0.09752 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59064 4.03368 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.0 (Joules/Mol) 95.77198 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.75 603.15 607.21 715.17 (Kelvin) 759.77 827.00 1260.66 1261.30 1302.49 1308.76 1466.30 1564.17 1578.50 1593.31 1633.48 1636.27 1676.07 1758.05 1794.63 1823.08 1967.96 2002.07 2031.32 2034.97 2266.36 2310.58 2413.79 2416.32 2418.12 2491.87 4746.82 4747.53 4753.74 4756.71 4772.40 4776.11 4852.36 4860.46 4860.99 4867.49 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813818D-57 -57.089473 -131.453369 Total V=0 0.129358D+14 13.111793 30.191019 Vib (Bot) 0.217040D-69 -69.663459 -160.406043 Vib (Bot) 1 0.948066D+00 -0.023162 -0.053332 Vib (Bot) 2 0.451407D+00 -0.345431 -0.795385 Vib (Bot) 3 0.419108D+00 -0.377674 -0.869626 Vib (Bot) 4 0.415407D+00 -0.381526 -0.878497 Vib (Bot) 5 0.331503D+00 -0.479512 -1.104117 Vib (Bot) 6 0.303403D+00 -0.517980 -1.192692 Vib (Bot) 7 0.266490D+00 -0.574319 -1.322418 Vib (V=0) 0.344990D+01 0.537806 1.238345 Vib (V=0) 1 0.157183D+01 0.196407 0.452243 Vib (V=0) 2 0.117362D+01 0.069529 0.160096 Vib (V=0) 3 0.115242D+01 0.061611 0.141864 Vib (V=0) 4 0.115005D+01 0.060716 0.139804 Vib (V=0) 5 0.109991D+01 0.041358 0.095230 Vib (V=0) 6 0.108485D+01 0.035371 0.081445 Vib (V=0) 7 0.106658D+01 0.027995 0.064461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018559 -0.000036029 0.000004930 2 1 0.000001932 0.000009622 -0.000001193 3 1 0.000000131 0.000010843 0.000006749 4 6 0.000013720 0.000028158 -0.000007782 5 1 -0.000006281 -0.000006361 -0.000004238 6 6 -0.000010154 -0.000032326 -0.000008500 7 1 0.000004173 0.000009638 -0.000000962 8 1 0.000009287 0.000007074 0.000011214 9 6 0.000018559 0.000036029 -0.000004930 10 1 -0.000001932 -0.000009622 0.000001193 11 1 -0.000000131 -0.000010843 -0.000006749 12 6 -0.000013720 -0.000028158 0.000007782 13 1 0.000006281 0.000006361 0.000004238 14 6 0.000010154 0.000032326 0.000008500 15 1 -0.000004173 -0.000009638 0.000000962 16 1 -0.000009287 -0.000007074 -0.000011214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036029 RMS 0.000013936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019996 RMS 0.000005483 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02899 0.03080 0.04510 0.04662 Eigenvalues --- 0.04987 0.05230 0.06163 0.06299 0.06413 Eigenvalues --- 0.06666 0.06714 0.06839 0.07155 0.08321 Eigenvalues --- 0.08362 0.08702 0.10410 0.12713 0.13931 Eigenvalues --- 0.16254 0.17255 0.18086 0.36651 0.38836 Eigenvalues --- 0.38931 0.39060 0.39133 0.39256 0.39259 Eigenvalues --- 0.39643 0.39720 0.39824 0.39825 0.47159 Eigenvalues --- 0.51470 0.54397 Eigenvalue 1 is -7.45D-02 should be greater than 0.000000 Eigenvector: R4 R9 R3 R12 R14 1 -0.55166 0.55166 0.14748 -0.14748 0.14748 R6 D39 D17 D36 D4 1 -0.14748 -0.11267 -0.11267 -0.11265 -0.11265 Angle between quadratic step and forces= 54.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007451 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R4 3.81815 0.00000 0.00000 -0.00008 -0.00008 3.81806 R5 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R6 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R7 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R8 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 3.81815 0.00000 0.00000 -0.00008 -0.00008 3.81806 R10 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.62538 -0.00002 0.00000 -0.00004 -0.00004 2.62534 R13 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R15 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98651 A2 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A3 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A4 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A5 1.75517 0.00000 0.00000 0.00011 0.00011 1.75528 A6 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A7 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A8 2.10314 0.00000 0.00000 0.00001 0.00001 2.10314 A9 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A10 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474 A11 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A12 1.77763 0.00000 0.00000 0.00000 0.00000 1.77762 A13 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A14 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A15 1.75509 0.00001 0.00000 0.00020 0.00020 1.75528 A16 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A17 1.75517 0.00000 0.00000 0.00011 0.00011 1.75528 A18 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A19 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98651 A20 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A21 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A22 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A23 2.10314 0.00000 0.00000 0.00001 0.00001 2.10314 A24 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A25 1.77763 0.00000 0.00000 0.00000 0.00000 1.77762 A26 1.68316 0.00000 0.00000 0.00000 0.00000 1.68316 A27 1.75509 0.00001 0.00000 0.00020 0.00020 1.75528 A28 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474 A29 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A30 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -2.87094 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D2 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D3 -0.31532 -0.00001 0.00000 -0.00024 -0.00024 -0.31556 D4 -3.10253 -0.00001 0.00000 -0.00015 -0.00015 -3.10268 D5 1.59233 0.00000 0.00000 -0.00008 -0.00008 1.59224 D6 -1.19488 0.00000 0.00000 0.00001 0.00001 -1.19487 D7 -1.15842 0.00000 0.00000 0.00003 0.00003 -1.15839 D8 3.00679 0.00000 0.00000 0.00011 0.00011 3.00690 D9 0.98656 0.00000 0.00000 0.00008 0.00008 0.98664 D10 3.10446 0.00000 0.00000 0.00008 0.00008 3.10453 D11 0.98648 0.00000 0.00000 0.00016 0.00016 0.98664 D12 -1.03375 0.00000 0.00000 0.00014 0.00014 -1.03362 D13 0.95951 0.00000 0.00000 -0.00001 -0.00001 0.95950 D14 -1.15846 0.00000 0.00000 0.00007 0.00007 -1.15839 D15 3.10449 0.00000 0.00000 0.00005 0.00005 3.10453 D16 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D17 3.10247 0.00001 0.00000 0.00021 0.00021 3.10268 D18 1.19489 0.00000 0.00000 -0.00002 -0.00002 1.19487 D19 2.87095 0.00000 0.00000 0.00008 0.00008 2.87103 D20 0.31528 0.00001 0.00000 0.00029 0.00029 0.31556 D21 -1.59230 0.00000 0.00000 0.00006 0.00006 -1.59224 D22 1.15842 0.00000 0.00000 -0.00003 -0.00003 1.15839 D23 -3.10446 0.00000 0.00000 -0.00008 -0.00008 -3.10453 D24 -0.95951 0.00000 0.00000 0.00001 0.00001 -0.95950 D25 -3.00679 0.00000 0.00000 -0.00011 -0.00011 -3.00690 D26 -0.98648 0.00000 0.00000 -0.00016 -0.00016 -0.98664 D27 1.15846 0.00000 0.00000 -0.00007 -0.00007 1.15839 D28 -0.98656 0.00000 0.00000 -0.00008 -0.00008 -0.98664 D29 1.03375 0.00000 0.00000 -0.00014 -0.00014 1.03362 D30 -3.10449 0.00000 0.00000 -0.00005 -0.00005 -3.10453 D31 -1.59233 0.00000 0.00000 0.00008 0.00008 -1.59224 D32 1.19488 0.00000 0.00000 -0.00001 -0.00001 1.19487 D33 2.87094 0.00000 0.00000 0.00009 0.00009 2.87103 D34 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D35 0.31532 0.00001 0.00000 0.00024 0.00024 0.31556 D36 3.10253 0.00001 0.00000 0.00015 0.00015 3.10268 D37 -1.19489 0.00000 0.00000 0.00002 0.00002 -1.19487 D38 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D39 -3.10247 -0.00001 0.00000 -0.00021 -0.00021 -3.10268 D40 1.59230 0.00000 0.00000 -0.00006 -0.00006 1.59224 D41 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D42 -0.31528 -0.00001 0.00000 -0.00029 -0.00029 -0.31556 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.329587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.823 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8762 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4381 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0053 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5641 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8495 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1902 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5008 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1943 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8785 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8505 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8198 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4378 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5591 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4381 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5641 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8495 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.823 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8762 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0053 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1902 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5008 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1943 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8505 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4378 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5591 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8785 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0084 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8198 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.493 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8117 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0668 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.762 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2335 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4618 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3725 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 172.2765 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.5257 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8722 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 56.5212 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -59.2296 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9759 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.375 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8741 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8122 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7584 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4622 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4933 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0639 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2322 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3725 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8722 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9759 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -172.2765 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.5212 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.375 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -56.5257 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 59.2296 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8741 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2335 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4618 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.493 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8117 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0668 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.762 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4622 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8122 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7584 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2322 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4933 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|AWP13|26-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha ir_TS_OptFreq_Frozen2||0,1|C,1.4248645221,0.1229718501,0.6558198457|H, 1.5012897347,1.1933522439,0.6068071882|H,2.3757709483,-0.3800170782,0. 6792954043|C,0.3468358244,-0.4427329382,1.3251159494|H,0.4028381547,-1 .4838831654,1.5902659091|C,-0.9059412876,0.1558456306,1.2768735934|H,- 0.9684402875,1.228183661,1.2648729945|H,-1.7320643514,-0.3220620883,1. 7737630779|C,-1.4248645221,-0.1229718501,-0.6558198457|H,-1.5012897347 ,-1.1933522439,-0.6068071882|H,-2.3757709483,0.3800170782,-0.679295404 3|C,-0.3468358244,0.4427329382,-1.3251159494|H,-0.4028381547,1.4838831 654,-1.5902659091|C,0.9059412876,-0.1558456306,-1.2768735934|H,0.96844 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 17:40:24 2015.