Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_ derivative_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44881 0.00555 -0.3103 H 1.80824 -0.00124 -1.32447 C 1.11671 1.20379 0.25281 H 0.90012 1.27195 1.30044 C 1.06833 -1.21451 0.25312 H 1.36952 -2.13202 -0.21756 H 1.38152 2.12771 -0.22583 H 0.92463 -1.27855 1.31494 C -1.449 0.01012 0.31046 H -1.80832 0.00499 1.32468 C -1.11243 1.20692 -0.25308 H -0.8956 1.27432 -1.3007 C -1.07267 -1.21119 -0.25293 H -1.37747 -2.12796 0.21684 H -1.37241 2.13187 0.2262 H -0.92868 -1.27511 -1.31504 Add virtual bond connecting atoms C11 and C3 Dist= 4.32D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.365 estimate D2E/DX2 ! ! R3 R(1,5) 1.3967 estimate D2E/DX2 ! ! R4 R(3,4) 1.072 estimate D2E/DX2 ! ! R5 R(3,7) 1.0737 estimate D2E/DX2 ! ! R6 R(3,11) 2.2858 calc D2E/DXDY, step= 0.0026 ! ! R7 R(5,6) 1.0743 estimate D2E/DX2 ! ! R8 R(5,8) 1.0734 estimate D2E/DX2 ! ! R9 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.365 estimate D2E/DX2 ! ! R12 R(9,13) 1.3966 estimate D2E/DX2 ! ! R13 R(11,12) 1.0719 estimate D2E/DX2 ! ! R14 R(11,15) 1.0737 estimate D2E/DX2 ! ! R15 R(13,14) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4015 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.7558 estimate D2E/DX2 ! ! A3 A(3,1,5) 122.2851 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.5409 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.7618 estimate D2E/DX2 ! ! A6 A(1,3,11) 98.4626 estimate D2E/DX2 ! ! A7 A(4,3,7) 115.5176 estimate D2E/DX2 ! ! A8 A(4,3,11) 91.0984 estimate D2E/DX2 ! ! A9 A(7,3,11) 98.0874 estimate D2E/DX2 ! ! A10 A(1,5,6) 119.5343 estimate D2E/DX2 ! ! A11 A(1,5,8) 119.1847 estimate D2E/DX2 ! ! A12 A(1,5,13) 99.8462 estimate D2E/DX2 ! ! A13 A(6,5,8) 114.8333 estimate D2E/DX2 ! ! A14 A(6,5,13) 99.9826 estimate D2E/DX2 ! ! A15 A(8,5,13) 95.5862 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.4032 estimate D2E/DX2 ! ! A17 A(10,9,13) 117.777 estimate D2E/DX2 ! ! A18 A(11,9,13) 122.258 estimate D2E/DX2 ! ! A19 A(3,11,9) 98.5047 estimate D2E/DX2 ! ! A20 A(3,11,12) 91.0957 estimate D2E/DX2 ! ! A21 A(3,11,15) 97.9622 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.5635 estimate D2E/DX2 ! ! A23 A(9,11,15) 120.752 estimate D2E/DX2 ! ! A24 A(12,11,15) 115.5348 estimate D2E/DX2 ! ! A25 A(5,13,9) 99.8317 estimate D2E/DX2 ! ! A26 A(5,13,14) 100.0347 estimate D2E/DX2 ! ! A27 A(5,13,16) 95.5626 estimate D2E/DX2 ! ! A28 A(9,13,14) 119.5648 estimate D2E/DX2 ! ! A29 A(9,13,16) 119.1575 estimate D2E/DX2 ! ! A30 A(14,13,16) 114.8223 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -170.5603 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -11.6112 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 93.1078 estimate D2E/DX2 ! ! D4 D(5,1,3,4) 24.0 estimate D2E/DX2 ! ! D5 D(5,1,3,7) -177.0508 estimate D2E/DX2 ! ! D6 D(5,1,3,11) -72.3318 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 15.6071 estimate D2E/DX2 ! ! D8 D(2,1,5,8) 165.9883 estimate D2E/DX2 ! ! D9 D(2,1,5,13) -91.8834 estimate D2E/DX2 ! ! D10 D(3,1,5,6) -178.8641 estimate D2E/DX2 ! ! D11 D(3,1,5,8) -28.483 estimate D2E/DX2 ! ! D12 D(3,1,5,13) 73.6454 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 54.9971 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -66.1409 estimate D2E/DX2 ! ! D15 D(1,3,11,15) 177.8821 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -66.1137 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 172.7483 estimate D2E/DX2 ! ! D18 D(4,3,11,15) 56.7714 estimate D2E/DX2 ! ! D19 D(7,3,11,9) 177.915 estimate D2E/DX2 ! ! D20 D(7,3,11,12) 56.777 estimate D2E/DX2 ! ! D21 D(7,3,11,15) -59.1999 estimate D2E/DX2 ! ! D22 D(1,5,13,9) -54.9917 estimate D2E/DX2 ! ! D23 D(1,5,13,14) -177.6215 estimate D2E/DX2 ! ! D24 D(1,5,13,16) 65.9183 estimate D2E/DX2 ! ! D25 D(6,5,13,9) -177.5769 estimate D2E/DX2 ! ! D26 D(6,5,13,14) 59.7933 estimate D2E/DX2 ! ! D27 D(6,5,13,16) -56.6669 estimate D2E/DX2 ! ! D28 D(8,5,13,9) 65.9559 estimate D2E/DX2 ! ! D29 D(8,5,13,14) -56.6739 estimate D2E/DX2 ! ! D30 D(8,5,13,16) -173.1341 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 93.0767 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -170.5642 estimate D2E/DX2 ! ! D33 D(10,9,11,15) -11.5161 estimate D2E/DX2 ! ! D34 D(13,9,11,3) -72.3474 estimate D2E/DX2 ! ! D35 D(13,9,11,12) 24.0118 estimate D2E/DX2 ! ! D36 D(13,9,11,15) -176.9402 estimate D2E/DX2 ! ! D37 D(10,9,13,5) -91.8791 estimate D2E/DX2 ! ! D38 D(10,9,13,14) 15.6759 estimate D2E/DX2 ! ! D39 D(10,9,13,16) 166.0374 estimate D2E/DX2 ! ! D40 D(11,9,13,5) 73.6316 estimate D2E/DX2 ! ! D41 D(11,9,13,14) -178.8134 estimate D2E/DX2 ! ! D42 D(11,9,13,16) -28.4519 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448807 0.005547 -0.310300 2 1 0 1.808237 -0.001241 -1.324467 3 6 0 1.116706 1.203790 0.252813 4 1 0 0.900119 1.271945 1.300441 5 6 0 1.068331 -1.214506 0.253119 6 1 0 1.369517 -2.132018 -0.217561 7 1 0 1.381521 2.127709 -0.225827 8 1 0 0.924629 -1.278548 1.314939 9 6 0 -1.449000 0.010119 0.310460 10 1 0 -1.808316 0.004987 1.324676 11 6 0 -1.112427 1.206916 -0.253080 12 1 0 -0.895597 1.274318 -1.300704 13 6 0 -1.072674 -1.211192 -0.252927 14 1 0 -1.377471 -2.127963 0.216842 15 1 0 -1.372413 2.131875 0.226198 16 1 0 -0.928682 -1.275113 -1.315036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.364982 2.101934 0.000000 4 H 2.121158 3.055458 1.071951 0.000000 5 C 1.396685 2.123263 2.418780 2.703260 0.000000 6 H 2.141044 2.440886 3.378281 3.756545 1.074282 7 H 2.124909 2.433419 1.073708 1.814820 3.390852 8 H 2.136601 3.062473 2.706845 2.550652 1.073412 9 C 2.963553 3.644545 2.830375 2.844403 2.799991 10 H 3.644447 4.483018 3.337930 2.990216 3.303104 11 C 2.829573 3.337333 2.285820 2.543226 3.297761 12 H 2.843750 2.989705 2.543178 3.160784 3.530669 13 C 2.800288 3.303305 3.298682 3.531407 2.199999 14 H 3.580166 4.128839 4.162066 4.233318 2.611066 15 H 3.573287 4.131740 2.656645 2.656666 4.142006 16 H 2.881325 3.018868 3.575853 4.083226 2.539850 6 7 8 9 10 6 H 0.000000 7 H 4.259752 0.000000 8 H 1.809666 3.766338 0.000000 9 C 3.579329 3.575422 2.881624 0.000000 10 H 4.128427 4.133409 3.019362 1.075997 0.000000 11 C 4.160503 2.658642 3.575725 1.364984 2.101953 12 H 4.231675 2.658741 4.083128 2.121392 3.055630 13 C 2.610262 4.143920 2.540071 1.396649 2.123462 14 H 2.781126 5.091045 2.688305 2.141326 2.441803 15 H 5.088799 2.790787 4.253556 2.124809 2.433170 16 H 2.687090 4.254716 3.217380 2.136536 3.062758 11 12 13 14 15 11 C 0.000000 12 H 1.071949 0.000000 13 C 2.418435 2.703138 0.000000 14 H 3.378239 3.756417 1.074269 0.000000 15 H 1.073707 1.814989 3.390501 4.259851 0.000000 16 H 2.705916 2.549686 1.073729 1.809811 3.765616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448807 -0.005547 0.310300 2 1 0 1.808237 0.001241 1.324467 3 6 0 1.116706 -1.203790 -0.252813 4 1 0 0.900119 -1.271945 -1.300441 5 6 0 1.068331 1.214506 -0.253118 6 1 0 1.369517 2.132018 0.217561 7 1 0 1.381521 -2.127709 0.225827 8 1 0 0.924629 1.278548 -1.314939 9 6 0 -1.449000 -0.010119 -0.310460 10 1 0 -1.808316 -0.004987 -1.324676 11 6 0 -1.112427 -1.206916 0.253080 12 1 0 -0.895597 -1.274318 1.300704 13 6 0 -1.072674 1.211192 0.252927 14 1 0 -1.377471 2.127963 -0.216842 15 1 0 -1.372413 -2.131875 -0.226198 16 1 0 -0.928682 1.275113 1.315036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523276 3.5769920 2.2940270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7003240935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.614107290 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17355 -11.17284 -11.16683 -11.16604 -11.15382 Alpha occ. eigenvalues -- -11.15378 -1.08726 -1.04089 -0.93726 -0.88088 Alpha occ. eigenvalues -- -0.75692 -0.74714 -0.65274 -0.63798 -0.60252 Alpha occ. eigenvalues -- -0.58009 -0.52976 -0.51486 -0.50263 -0.49474 Alpha occ. eigenvalues -- -0.47829 -0.30814 -0.29460 Alpha virt. eigenvalues -- 0.14932 0.17431 0.28218 0.28798 0.31416 Alpha virt. eigenvalues -- 0.31556 0.32682 0.32958 0.37648 0.38212 Alpha virt. eigenvalues -- 0.38715 0.38782 0.41660 0.53945 0.53996 Alpha virt. eigenvalues -- 0.58427 0.58872 0.87194 0.87693 0.88904 Alpha virt. eigenvalues -- 0.93196 0.98381 1.00191 1.05562 1.06977 Alpha virt. eigenvalues -- 1.06989 1.08036 1.11403 1.13469 1.17641 Alpha virt. eigenvalues -- 1.23745 1.29983 1.30504 1.31769 1.34060 Alpha virt. eigenvalues -- 1.34830 1.38057 1.40285 1.40819 1.43329 Alpha virt. eigenvalues -- 1.46159 1.51441 1.60608 1.63896 1.66342 Alpha virt. eigenvalues -- 1.75571 1.84882 1.96454 2.21842 2.25494 Alpha virt. eigenvalues -- 2.63237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268003 0.405429 0.466703 -0.052297 0.414474 -0.045704 2 H 0.405429 0.463142 -0.041228 0.002201 -0.039947 -0.002085 3 C 0.466703 -0.041228 5.290943 0.398963 -0.104216 0.003054 4 H -0.052297 0.002201 0.398963 0.465973 0.000359 -0.000009 5 C 0.414474 -0.039947 -0.104216 0.000359 5.291965 0.388677 6 H -0.045704 -0.002085 0.003054 -0.000009 0.388677 0.473425 7 H -0.047144 -0.002103 0.391266 -0.023319 0.002928 -0.000057 8 H -0.051581 0.002151 0.000765 0.001799 0.395032 -0.023758 9 C -0.034711 0.000025 -0.029932 -0.003461 -0.035231 0.000487 10 H 0.000024 0.000003 0.000028 0.000249 0.000231 -0.000007 11 C -0.029997 0.000025 0.061256 -0.009053 -0.015874 0.000119 12 H -0.003474 0.000250 -0.009045 0.000438 0.000270 -0.000004 13 C -0.035171 0.000235 -0.015817 0.000271 0.132434 -0.007653 14 H 0.000485 -0.000007 0.000118 -0.000004 -0.007645 0.000023 15 H 0.000388 -0.000005 -0.004063 -0.000213 0.000093 0.000000 16 H -0.002893 0.000226 0.000297 0.000003 -0.011389 -0.000157 7 8 9 10 11 12 1 C -0.047144 -0.051581 -0.034711 0.000024 -0.029997 -0.003474 2 H -0.002103 0.002151 0.000025 0.000003 0.000025 0.000250 3 C 0.391266 0.000765 -0.029932 0.000028 0.061256 -0.009045 4 H -0.023319 0.001799 -0.003461 0.000249 -0.009053 0.000438 5 C 0.002928 0.395032 -0.035231 0.000231 -0.015874 0.000270 6 H -0.000057 -0.023758 0.000487 -0.000007 0.000119 -0.000004 7 H 0.468912 -0.000013 0.000386 -0.000005 -0.004038 -0.000210 8 H -0.000013 0.472106 -0.002893 0.000226 0.000297 0.000003 9 C 0.000386 -0.002893 5.268127 0.405430 0.466791 -0.052254 10 H -0.000005 0.000226 0.405430 0.463067 -0.041209 0.002198 11 C -0.004038 0.000297 0.466791 -0.041209 5.290951 0.398979 12 H -0.000210 0.000003 -0.052254 0.002198 0.398979 0.465866 13 C 0.000092 -0.011363 0.414358 -0.039912 -0.104323 0.000359 14 H 0.000000 -0.000156 -0.045650 -0.002079 0.003053 -0.000009 15 H -0.000048 -0.000004 -0.047175 -0.002101 0.391268 -0.023294 16 H -0.000004 0.000464 -0.051628 0.002151 0.000767 0.001801 13 14 15 16 1 C -0.035171 0.000485 0.000388 -0.002893 2 H 0.000235 -0.000007 -0.000005 0.000226 3 C -0.015817 0.000118 -0.004063 0.000297 4 H 0.000271 -0.000004 -0.000213 0.000003 5 C 0.132434 -0.007645 0.000093 -0.011389 6 H -0.007653 0.000023 0.000000 -0.000157 7 H 0.000092 0.000000 -0.000048 -0.000004 8 H -0.011363 -0.000156 -0.000004 0.000464 9 C 0.414358 -0.045650 -0.047175 -0.051628 10 H -0.039912 -0.002079 -0.002101 0.002151 11 C -0.104323 0.003053 0.391268 0.000767 12 H 0.000359 -0.000009 -0.023294 0.001801 13 C 5.291887 0.388669 0.002934 0.395012 14 H 0.388669 0.473360 -0.000057 -0.023760 15 H 0.002934 -0.000057 0.468896 -0.000013 16 H 0.395012 -0.023760 -0.000013 0.472243 Mulliken charges: 1 1 C -0.252532 2 H 0.211688 3 C -0.409092 4 H 0.218100 5 C -0.412163 6 H 0.213649 7 H 0.213355 8 H 0.216926 9 C -0.252668 10 H 0.211705 11 C -0.409015 12 H 0.218127 13 C -0.412013 14 H 0.213659 15 H 0.213395 16 H 0.216879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040845 3 C 0.022364 5 C 0.018412 9 C -0.040964 11 C 0.022507 13 C 0.018525 Electronic spatial extent (au): = 601.4568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0011 Z= 0.0000 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -35.6480 ZZ= -36.5700 XY= -0.0196 XZ= 1.8976 YZ= 0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1625 YY= 3.0422 ZZ= 2.1202 XY= -0.0196 XZ= 1.8976 YZ= 0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0056 YYY= -0.6821 ZZZ= -0.0008 XYY= 0.0078 XXY= 0.7437 XXZ= -0.0005 XZZ= 0.0003 YZZ= -0.0448 YYZ= -0.0028 XYZ= -0.1700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -451.7949 YYYY= -308.1389 ZZZZ= -87.2273 XXXY= -0.1493 XXXZ= 13.7787 YYYX= -0.0658 YYYZ= 0.0297 ZZZX= 2.6205 ZZZY= 0.0041 XXYY= -117.7651 XXZZ= -80.1740 YYZZ= -68.8230 XXYZ= 0.0093 YYXZ= 4.1603 ZZXY= 0.0011 N-N= 2.267003240935D+02 E-N=-9.916527662430D+02 KE= 2.310909837785D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003744 -0.000089485 0.000027677 2 1 0.000009756 0.000025592 -0.000000304 3 6 -0.002444445 -0.000076058 -0.000508305 4 1 0.000006424 0.000004664 0.000038593 5 6 -0.024103667 0.000114815 -0.005850675 6 1 0.000027384 -0.000014885 0.000051487 7 1 -0.000039161 -0.000013569 -0.000063059 8 1 -0.000030894 -0.000004488 0.000023217 9 6 0.000039864 -0.000030082 -0.000060726 10 1 -0.000006834 0.000004854 -0.000008191 11 6 0.002517514 0.000055586 0.000640750 12 1 -0.000034901 -0.000003904 -0.000027394 13 6 0.024123393 0.000050217 0.005551964 14 1 0.000012877 -0.000006245 -0.000000898 15 1 -0.000066106 -0.000004774 -0.000014193 16 1 -0.000014949 -0.000012241 0.000200057 ------------------------------------------------------------------- Cartesian Forces: Max 0.024123393 RMS 0.005084826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023251186 RMS 0.002582246 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072143 RMS(Int)= 0.00013998 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448168 0.005577 -0.310386 2 1 0 1.807645 -0.001165 -1.324536 3 6 0 1.115506 1.203762 0.252535 4 1 0 0.898870 1.271928 1.300152 5 6 0 1.068218 -1.214550 0.253200 6 1 0 1.369720 -2.132016 -0.217365 7 1 0 1.380035 2.127718 -0.226191 8 1 0 0.924467 -1.278569 1.315015 9 6 0 -1.448361 0.010148 0.310545 10 1 0 -1.807724 0.005062 1.324745 11 6 0 -1.111227 1.206884 -0.252802 12 1 0 -0.894348 1.274298 -1.300415 13 6 0 -1.072561 -1.211236 -0.253009 14 1 0 -1.377675 -2.127960 0.216647 15 1 0 -1.370927 2.131878 0.226562 16 1 0 -0.928520 -1.275134 -1.315112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.364988 2.101917 0.000000 4 H 2.121133 3.055425 1.071951 0.000000 5 C 1.396674 2.123277 2.418774 2.703213 0.000000 6 H 2.141054 2.440929 3.378291 3.756514 1.074282 7 H 2.124903 2.433383 1.073708 1.814833 3.390840 8 H 2.136637 3.062514 2.706903 2.550668 1.073412 9 C 2.962339 3.643514 2.828692 2.842693 2.799346 10 H 3.643416 4.482144 3.336434 2.988512 3.302529 11 C 2.827889 3.335837 2.283357 2.540942 3.296871 12 H 2.842040 2.988001 2.540894 3.158890 3.529836 13 C 2.799643 3.302731 3.297792 3.530574 2.199816 14 H 3.579822 4.128531 4.161444 4.232715 2.611138 15 H 3.571662 4.130266 2.654134 2.654070 4.141101 16 H 2.880684 3.018225 3.574980 4.082460 2.539731 6 7 8 9 10 6 H 0.000000 7 H 4.259756 0.000000 8 H 1.809645 3.766384 0.000000 9 C 3.578986 3.573796 2.880983 0.000000 10 H 4.128118 4.131934 3.018720 1.075997 0.000000 11 C 4.159882 2.656131 3.574853 1.364990 2.101937 12 H 4.231073 2.656145 4.082363 2.121367 3.055598 13 C 2.610334 4.143014 2.539951 1.396638 2.123476 14 H 2.781468 5.090370 2.688445 2.141336 2.441845 15 H 5.088125 2.787974 4.252612 2.124803 2.433134 16 H 2.687230 4.253772 3.217319 2.136573 3.062800 11 12 13 14 15 11 C 0.000000 12 H 1.071949 0.000000 13 C 2.418430 2.703091 0.000000 14 H 3.378249 3.756387 1.074269 0.000000 15 H 1.073707 1.815002 3.390490 4.259855 0.000000 16 H 2.705974 2.549703 1.073729 1.809790 3.765662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448168 -0.005574 0.310386 2 1 0 1.807645 0.001171 1.324536 3 6 0 1.115517 -1.203762 -0.252535 4 1 0 0.898881 -1.271930 -1.300152 5 6 0 1.068207 1.214549 -0.253200 6 1 0 1.369701 2.132019 0.217365 7 1 0 1.380054 -2.127715 0.226191 8 1 0 0.924456 1.278567 -1.315015 9 6 0 -1.448361 -0.010171 -0.310545 10 1 0 -1.807724 -0.005088 -1.324745 11 6 0 -1.111216 -1.206904 0.252802 12 1 0 -0.894337 -1.274315 1.300415 13 6 0 -1.072572 1.211217 0.253009 14 1 0 -1.377694 2.127938 -0.216647 15 1 0 -1.370908 -2.131900 -0.226562 16 1 0 -0.928531 1.275116 1.315112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523489 3.5803535 2.2953855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7387186862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000004 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.614127312 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128110 -0.000336942 0.000037490 2 1 0.000005796 0.000018406 -0.000002240 3 6 -0.002587912 0.000034427 -0.000447593 4 1 0.000081400 0.000014660 0.000054488 5 6 -0.023928403 0.000241302 -0.005891119 6 1 0.000011931 -0.000014480 0.000039014 7 1 -0.000007834 -0.000012334 -0.000047901 8 1 -0.000043987 0.000000919 0.000018269 9 6 -0.000085103 -0.000276963 -0.000070371 10 1 -0.000002960 -0.000002356 -0.000006276 11 6 0.002661539 0.000165744 0.000579971 12 1 -0.000109867 0.000006425 -0.000043300 13 6 0.023948600 0.000177376 0.005592356 14 1 0.000028314 -0.000005900 0.000011586 15 1 -0.000097732 -0.000003380 -0.000029385 16 1 -0.000001892 -0.000006905 0.000205011 ------------------------------------------------------------------- Cartesian Forces: Max 0.023948600 RMS 0.005055575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023106264 RMS 0.002565803 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071693 RMS(Int)= 0.00014030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448184 0.005518 -0.310386 2 1 0 1.807657 -0.001315 -1.324537 3 6 0 1.116595 1.203821 0.252892 4 1 0 0.899965 1.271964 1.300512 5 6 0 1.067134 -1.214460 0.252831 6 1 0 1.368044 -2.132018 -0.217935 7 1 0 1.381736 2.127702 -0.225638 8 1 0 0.923385 -1.278526 1.314643 9 6 0 -1.448378 0.010089 0.310545 10 1 0 -1.807737 0.004911 1.324746 11 6 0 -1.112315 1.206946 -0.253160 12 1 0 -0.895443 1.274337 -1.300776 13 6 0 -1.071477 -1.211150 -0.252639 14 1 0 -1.375998 -2.127968 0.217217 15 1 0 -1.372628 2.131869 0.226009 16 1 0 -0.927439 -1.275095 -1.314740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.364977 2.101952 0.000000 4 H 2.121184 3.055492 1.071951 0.000000 5 C 1.396696 2.123248 2.418786 2.703310 0.000000 6 H 2.141035 2.440844 3.378272 3.756578 1.074282 7 H 2.124915 2.433455 1.073708 1.814807 3.390863 8 H 2.136563 3.062430 2.706786 2.550637 1.073412 9 C 2.962372 3.643540 2.829735 2.843779 2.798329 10 H 3.643443 4.482166 3.337360 2.989592 3.301628 11 C 2.828932 3.336762 2.285637 2.543107 3.296851 12 H 2.843125 2.989081 2.543060 3.160727 3.529803 13 C 2.798626 3.301829 3.297773 3.530541 2.197536 14 H 3.578566 4.127387 4.161143 4.232384 2.608574 15 H 3.572963 4.131450 2.656732 2.656816 4.141385 16 H 2.879632 3.017178 3.574992 4.082457 2.537572 6 7 8 9 10 6 H 0.000000 7 H 4.259749 0.000000 8 H 1.809687 3.766290 0.000000 9 C 3.577729 3.575098 2.879931 0.000000 10 H 4.126974 4.133119 3.017672 1.075997 0.000000 11 C 4.159580 2.658729 3.574864 1.364979 2.101971 12 H 4.230741 2.658891 4.082360 2.121418 3.055664 13 C 2.607770 4.143298 2.537792 1.396659 2.123447 14 H 2.778335 5.090378 2.685714 2.141317 2.441760 15 H 5.088133 2.791151 4.252951 2.124814 2.433206 16 H 2.684500 4.254111 3.215466 2.136499 3.062715 11 12 13 14 15 11 C 0.000000 12 H 1.071949 0.000000 13 C 2.418441 2.703188 0.000000 14 H 3.378230 3.756450 1.074269 0.000000 15 H 1.073707 1.814976 3.390512 4.259848 0.000000 16 H 2.705856 2.549670 1.073729 1.809832 3.765568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448184 -0.005494 0.310386 2 1 0 1.807657 0.001343 1.324537 3 6 0 1.116607 -1.203800 -0.252892 4 1 0 0.899978 -1.271945 -1.300512 5 6 0 1.067121 1.214480 -0.252831 6 1 0 1.368023 2.132042 0.217935 7 1 0 1.381758 -2.127679 0.225638 8 1 0 0.923373 1.278545 -1.314643 9 6 0 -1.448377 -0.010094 -0.310545 10 1 0 -1.807737 -0.004920 -1.324746 11 6 0 -1.112303 -1.206948 0.253160 12 1 0 -0.895430 -1.274336 1.300776 13 6 0 -1.071489 1.211149 0.252639 14 1 0 -1.376020 2.127964 -0.217217 15 1 0 -1.372606 -2.131873 -0.226009 16 1 0 -0.927452 1.275095 1.314740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524297 3.5802618 2.2953638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7390956428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.614223431 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124250 0.000179481 0.000031542 2 1 0.000008512 0.000033411 -0.000001727 3 6 -0.002263847 -0.000213112 -0.000551693 4 1 -0.000006398 0.000002073 0.000032795 5 6 -0.024312259 -0.000009506 -0.005797385 6 1 0.000072783 -0.000016536 0.000071716 7 1 -0.000052569 -0.000013027 -0.000073326 8 1 0.000046683 -0.000016587 0.000040307 9 6 -0.000079838 0.000239269 -0.000064707 10 1 -0.000005483 0.000012675 -0.000006749 11 6 0.002336339 -0.000080808 0.000684254 12 1 -0.000022104 -0.000006555 -0.000021605 13 6 0.024331527 -0.000074719 0.005498771 14 1 -0.000032392 -0.000007722 -0.000021141 15 1 -0.000052625 -0.000004288 -0.000003966 16 1 -0.000092579 -0.000024049 0.000182912 ------------------------------------------------------------------- Cartesian Forces: Max 0.024331527 RMS 0.005120545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023204954 RMS 0.002575834 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04488 0.00779 0.01515 0.01769 0.02373 Eigenvalues --- 0.02411 0.03557 0.04718 0.05955 0.06050 Eigenvalues --- 0.06161 0.06338 0.06657 0.07038 0.07364 Eigenvalues --- 0.07897 0.07922 0.08075 0.08216 0.08261 Eigenvalues --- 0.08887 0.09385 0.11122 0.13794 0.15269 Eigenvalues --- 0.15548 0.16894 0.22048 0.36482 0.36482 Eigenvalues --- 0.36694 0.36696 0.36763 0.36765 0.36766 Eigenvalues --- 0.36803 0.36985 0.36985 0.43509 0.45886 Eigenvalues --- 0.50326 0.51324 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A6 1 0.67243 -0.56242 -0.11350 -0.11338 0.11281 A19 R3 R12 D10 D41 1 0.11269 -0.09224 -0.09220 -0.09179 -0.09158 RFO step: Lambda0=4.687762957D-03 Lambda=-9.01681416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.02414425 RMS(Int)= 0.00853753 Iteration 2 RMS(Cart)= 0.01190436 RMS(Int)= 0.00025879 Iteration 3 RMS(Cart)= 0.00002878 RMS(Int)= 0.00025826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00012 0.00012 2.03346 R2 2.57944 -0.00005 0.00000 0.01470 0.01468 2.59412 R3 2.63935 -0.00002 0.00000 -0.01400 -0.01398 2.62537 R4 2.02569 0.00004 0.00000 0.00010 0.00010 2.02580 R5 2.02901 0.00001 0.00000 0.00040 0.00040 2.02941 R6 4.31957 -0.00405 0.00000 -0.28289 -0.28289 4.03668 R7 2.03010 0.00000 0.00000 0.00030 0.00030 2.03040 R8 2.02846 0.00003 0.00000 -0.00027 -0.00027 2.02819 R9 4.15740 -0.02325 0.00000 -0.06366 -0.06366 4.09374 R10 2.03334 -0.00001 0.00000 0.00011 0.00011 2.03345 R11 2.57945 -0.00008 0.00000 0.01467 0.01464 2.59409 R12 2.63928 0.00004 0.00000 -0.01393 -0.01391 2.62537 R13 2.02569 0.00002 0.00000 0.00008 0.00008 2.02577 R14 2.02901 0.00001 0.00000 0.00040 0.00040 2.02941 R15 2.03007 0.00000 0.00000 0.00031 0.00031 2.03038 R16 2.02905 -0.00020 0.00000 -0.00059 -0.00059 2.02847 A1 2.06650 0.00016 0.00000 0.00287 0.00279 2.06929 A2 2.05523 -0.00013 0.00000 0.00218 0.00212 2.05734 A3 2.13428 -0.00003 0.00000 -0.01196 -0.01227 2.12201 A4 2.10384 0.00024 0.00000 -0.00743 -0.00876 2.09508 A5 2.10769 0.00005 0.00000 -0.00769 -0.00821 2.09948 A6 1.71850 -0.00189 0.00000 0.03544 0.03559 1.75409 A7 2.01616 -0.00008 0.00000 -0.00740 -0.00789 2.00827 A8 1.58997 0.00022 0.00000 0.02758 0.02765 1.61762 A9 1.71195 0.00118 0.00000 -0.00001 0.00002 1.71197 A10 2.08627 -0.00012 0.00000 -0.00092 -0.00089 2.08538 A11 2.08017 -0.00035 0.00000 0.00152 0.00145 2.08161 A12 1.74264 0.00195 0.00000 -0.00541 -0.00524 1.73740 A13 2.00422 0.00015 0.00000 -0.00016 -0.00014 2.00408 A14 1.74503 -0.00116 0.00000 0.00823 0.00816 1.75319 A15 1.66829 -0.00024 0.00000 -0.00350 -0.00355 1.66475 A16 2.06653 0.00014 0.00000 0.00285 0.00277 2.06930 A17 2.05560 -0.00019 0.00000 0.00204 0.00198 2.05758 A18 2.13380 0.00004 0.00000 -0.01178 -0.01210 2.12171 A19 1.71923 -0.00201 0.00000 0.03511 0.03525 1.75449 A20 1.58992 0.00025 0.00000 0.02769 0.02777 1.61769 A21 1.70976 0.00132 0.00000 0.00074 0.00078 1.71054 A22 2.10423 0.00022 0.00000 -0.00754 -0.00887 2.09536 A23 2.10752 0.00007 0.00000 -0.00755 -0.00808 2.09944 A24 2.01646 -0.00010 0.00000 -0.00752 -0.00803 2.00843 A25 1.74239 0.00199 0.00000 -0.00525 -0.00509 1.73730 A26 1.74594 -0.00123 0.00000 0.00794 0.00787 1.75381 A27 1.66788 -0.00023 0.00000 -0.00340 -0.00344 1.66444 A28 2.08680 -0.00014 0.00000 -0.00109 -0.00106 2.08574 A29 2.07969 -0.00033 0.00000 0.00168 0.00160 2.08129 A30 2.00403 0.00016 0.00000 -0.00012 -0.00010 2.00392 D1 -2.97684 -0.00008 0.00000 0.03495 0.03476 -2.94208 D2 -0.20265 0.00056 0.00000 -0.03843 -0.03830 -0.24095 D3 1.62504 0.00076 0.00000 -0.01764 -0.01763 1.60741 D4 0.41888 -0.00005 0.00000 0.06622 0.06598 0.48486 D5 -3.09012 0.00059 0.00000 -0.00716 -0.00708 -3.09720 D6 -1.26243 0.00079 0.00000 0.01363 0.01359 -1.24884 D7 0.27240 0.00056 0.00000 0.00084 0.00084 0.27324 D8 2.89704 -0.00007 0.00000 0.00174 0.00169 2.89873 D9 -1.60367 0.00073 0.00000 -0.00524 -0.00527 -1.60893 D10 -3.12177 0.00057 0.00000 -0.03013 -0.03006 3.13136 D11 -0.49712 -0.00006 0.00000 -0.02923 -0.02921 -0.52633 D12 1.28535 0.00074 0.00000 -0.03621 -0.03617 1.24919 D13 0.95988 0.00021 0.00000 0.00162 0.00193 0.96181 D14 -1.15438 0.00017 0.00000 0.00020 0.00008 -1.15430 D15 3.10463 0.00011 0.00000 0.00317 0.00338 3.10801 D16 -1.15390 0.00014 0.00000 0.00011 -0.00002 -1.15392 D17 3.01503 0.00010 0.00000 -0.00131 -0.00187 3.01316 D18 0.99085 0.00004 0.00000 0.00167 0.00143 0.99228 D19 3.10520 0.00008 0.00000 0.00298 0.00319 3.10839 D20 0.99095 0.00004 0.00000 0.00156 0.00134 0.99228 D21 -1.03323 -0.00002 0.00000 0.00454 0.00464 -1.02860 D22 -0.95979 0.00017 0.00000 -0.00398 -0.00391 -0.96370 D23 -3.10008 0.00007 0.00000 -0.00367 -0.00364 -3.10372 D24 1.15049 0.00020 0.00000 -0.00427 -0.00422 1.14627 D25 -3.09930 0.00003 0.00000 -0.00390 -0.00387 -3.10317 D26 1.04359 -0.00006 0.00000 -0.00359 -0.00359 1.04000 D27 -0.98902 0.00007 0.00000 -0.00418 -0.00417 -0.99320 D28 1.15115 0.00017 0.00000 -0.00449 -0.00445 1.14670 D29 -0.98915 0.00007 0.00000 -0.00418 -0.00417 -0.99332 D30 -3.02176 0.00021 0.00000 -0.00478 -0.00476 -3.02652 D31 1.62449 0.00081 0.00000 -0.01744 -0.01743 1.60707 D32 -2.97691 -0.00008 0.00000 0.03509 0.03490 -2.94201 D33 -0.20099 0.00051 0.00000 -0.03895 -0.03881 -0.23981 D34 -1.26270 0.00084 0.00000 0.01371 0.01368 -1.24902 D35 0.41908 -0.00005 0.00000 0.06624 0.06600 0.48509 D36 -3.08819 0.00054 0.00000 -0.00780 -0.00771 -3.09590 D37 -1.60359 0.00077 0.00000 -0.00521 -0.00523 -1.60882 D38 0.27360 0.00053 0.00000 0.00055 0.00056 0.27415 D39 2.89790 -0.00008 0.00000 0.00151 0.00146 2.89936 D40 1.28511 0.00078 0.00000 -0.03605 -0.03601 1.24911 D41 -3.12088 0.00055 0.00000 -0.03028 -0.03022 3.13209 D42 -0.49658 -0.00006 0.00000 -0.02933 -0.02931 -0.52589 Item Value Threshold Converged? Maximum Force 0.023251 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.138770 0.001800 NO RMS Displacement 0.035157 0.001200 NO Predicted change in Energy=-1.998292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424553 0.002703 -0.314472 2 1 0 1.787424 -0.004043 -1.327482 3 6 0 1.043273 1.200073 0.238138 4 1 0 0.853936 1.269087 1.291032 5 6 0 1.051807 -1.210729 0.250117 6 1 0 1.361187 -2.128060 -0.215946 7 1 0 1.308654 2.125357 -0.238014 8 1 0 0.903388 -1.272141 1.311300 9 6 0 -1.424598 0.007426 0.314562 10 1 0 -1.787374 0.002191 1.327608 11 6 0 -1.039030 1.203273 -0.238325 12 1 0 -0.849558 1.271695 -1.291218 13 6 0 -1.055979 -1.207269 -0.250022 14 1 0 -1.368878 -2.123732 0.215373 15 1 0 -1.300110 2.129556 0.238263 16 1 0 -0.907409 -1.268763 -1.311328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.372752 2.110646 0.000000 4 H 2.122964 3.057594 1.072006 0.000000 5 C 1.389287 2.118028 2.410847 2.696691 0.000000 6 H 2.133981 2.434880 3.373979 3.750853 1.074443 7 H 2.127190 2.439366 1.073917 1.810510 3.381377 8 H 2.130722 3.058229 2.698720 2.541790 1.073270 9 C 2.917768 3.607427 2.742012 2.781546 2.760550 10 H 3.607340 4.452945 3.261047 2.929655 3.270032 11 C 2.741606 3.260785 2.136120 2.434457 3.230724 12 H 2.781358 2.929590 2.434516 3.093527 3.486163 13 C 2.760657 3.270110 3.231170 3.486397 2.166313 14 H 3.550454 4.103136 4.106905 4.196328 2.587372 15 H 3.500400 4.066530 2.520987 2.547280 4.085236 16 H 2.836969 2.976895 3.507300 4.039220 2.505994 6 7 8 9 10 6 H 0.000000 7 H 4.253799 0.000000 8 H 1.809601 3.756009 0.000000 9 C 3.549977 3.501662 2.837305 0.000000 10 H 4.102921 4.067479 2.977313 1.076055 0.000000 11 C 4.106010 2.522272 3.507421 1.372733 2.110630 12 H 4.195467 2.548697 4.039434 2.123106 3.057677 13 C 2.586834 4.086323 2.506204 1.389288 2.118171 14 H 2.763930 5.042767 2.662604 2.134193 2.435520 15 H 5.041438 2.651887 4.192654 2.127146 2.439216 16 H 2.661725 4.193207 3.187033 2.130649 3.058373 11 12 13 14 15 11 C 0.000000 12 H 1.071992 0.000000 13 C 2.410631 2.696658 0.000000 14 H 3.373960 3.750791 1.074431 0.000000 15 H 1.073917 1.810590 3.381187 4.253905 0.000000 16 H 2.698078 2.541196 1.073418 1.809625 3.755531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428022 -0.003985 0.298158 2 1 0 1.802453 0.002595 1.306954 3 6 0 1.039843 -1.201170 -0.250031 4 1 0 0.838447 -1.270106 -1.300690 5 6 0 1.049460 1.209627 -0.262160 6 1 0 1.364613 2.126809 0.200315 7 1 0 1.310181 -2.126581 0.223077 8 1 0 0.888952 1.271097 -1.321579 9 6 0 -1.428135 -0.007275 -0.298265 10 1 0 -1.802466 -0.001873 -1.307097 11 6 0 -1.036877 -1.203308 0.250205 12 1 0 -0.835417 -1.271808 1.300865 13 6 0 -1.052472 1.207243 0.262042 14 1 0 -1.370206 2.123857 -0.199767 15 1 0 -1.303858 -2.129465 -0.223347 16 1 0 -0.891747 1.268679 1.321579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818610 3.7731260 2.3771919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1389010031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 -0.005100 0.000246 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616394412 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002526639 -0.009215101 -0.000394696 2 1 -0.000133651 0.000443528 0.000060956 3 6 -0.009685136 0.005653428 0.000942888 4 1 0.002642386 0.000173163 0.001022725 5 6 -0.009699028 0.003334970 -0.004842531 6 1 -0.000819954 -0.000400266 -0.000083380 7 1 0.001571620 0.000275600 0.000498965 8 1 -0.000892278 -0.000310458 -0.000158204 9 6 -0.002523226 -0.009200029 0.000377418 10 1 0.000132283 0.000427395 -0.000062611 11 6 0.009768159 0.005746456 -0.000862332 12 1 -0.002652512 0.000175623 -0.001024221 13 6 0.009709154 0.003328800 0.004689626 14 1 0.000846267 -0.000397889 0.000123828 15 1 -0.001654046 0.000284481 -0.000547672 16 1 0.000863323 -0.000319699 0.000259243 ------------------------------------------------------------------- Cartesian Forces: Max 0.009768159 RMS 0.003874317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011967315 RMS 0.001863942 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05553 0.00800 0.01583 0.01907 0.02382 Eigenvalues --- 0.02429 0.03564 0.04666 0.06017 0.06059 Eigenvalues --- 0.06124 0.06307 0.06799 0.07164 0.07251 Eigenvalues --- 0.07866 0.07895 0.08107 0.08138 0.08452 Eigenvalues --- 0.09001 0.09300 0.11218 0.13981 0.15109 Eigenvalues --- 0.15429 0.16905 0.22058 0.36482 0.36482 Eigenvalues --- 0.36694 0.36696 0.36763 0.36765 0.36766 Eigenvalues --- 0.36803 0.36985 0.36985 0.43407 0.45767 Eigenvalues --- 0.50311 0.51235 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 -0.60476 0.60347 -0.11382 -0.11352 0.10273 A25 D10 D41 D4 D35 1 0.10258 0.10108 0.10103 -0.10033 -0.10027 RFO step: Lambda0=1.421111961D-04 Lambda=-5.37061784D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.03219589 RMS(Int)= 0.00082141 Iteration 2 RMS(Cart)= 0.00086780 RMS(Int)= 0.00046397 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00046397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00011 0.00000 -0.00034 -0.00034 2.03313 R2 2.59412 0.00675 0.00000 0.02189 0.02182 2.61594 R3 2.62537 -0.00288 0.00000 -0.00595 -0.00587 2.61950 R4 2.02580 0.00055 0.00000 0.00222 0.00222 2.02802 R5 2.02941 0.00040 0.00000 0.00227 0.00227 2.03168 R6 4.03668 -0.00282 0.00000 -0.19255 -0.19267 3.84401 R7 2.03040 0.00014 0.00000 0.00135 0.00135 2.03175 R8 2.02819 -0.00002 0.00000 0.00038 0.00038 2.02857 R9 4.09374 -0.01197 0.00000 -0.20531 -0.20520 3.88854 R10 2.03345 -0.00011 0.00000 -0.00033 -0.00033 2.03312 R11 2.59409 0.00675 0.00000 0.02191 0.02183 2.61592 R12 2.62537 -0.00287 0.00000 -0.00593 -0.00586 2.61951 R13 2.02577 0.00055 0.00000 0.00224 0.00224 2.02801 R14 2.02941 0.00040 0.00000 0.00228 0.00228 2.03169 R15 2.03038 0.00015 0.00000 0.00137 0.00137 2.03175 R16 2.02847 -0.00012 0.00000 0.00017 0.00017 2.02864 A1 2.06929 -0.00053 0.00000 -0.00469 -0.00475 2.06454 A2 2.05734 0.00034 0.00000 0.00472 0.00461 2.06196 A3 2.12201 0.00014 0.00000 -0.01080 -0.01152 2.11048 A4 2.09508 -0.00056 0.00000 -0.01430 -0.01600 2.07908 A5 2.09948 0.00007 0.00000 -0.01126 -0.01223 2.08726 A6 1.75409 -0.00161 0.00000 0.01668 0.01674 1.77083 A7 2.00827 -0.00034 0.00000 -0.01301 -0.01493 1.99334 A8 1.61762 0.00232 0.00000 0.04818 0.04840 1.66602 A9 1.71197 0.00137 0.00000 0.02708 0.02717 1.73914 A10 2.08538 0.00006 0.00000 -0.00112 -0.00116 2.08422 A11 2.08161 0.00016 0.00000 -0.00173 -0.00197 2.07964 A12 1.73740 0.00166 0.00000 0.02336 0.02367 1.76107 A13 2.00408 0.00004 0.00000 -0.00759 -0.00760 1.99647 A14 1.75319 -0.00104 0.00000 -0.00390 -0.00407 1.74912 A15 1.66475 -0.00123 0.00000 0.00061 0.00049 1.66524 A16 2.06930 -0.00053 0.00000 -0.00469 -0.00475 2.06455 A17 2.05758 0.00030 0.00000 0.00452 0.00443 2.06201 A18 2.12171 0.00019 0.00000 -0.01057 -0.01130 2.11041 A19 1.75449 -0.00169 0.00000 0.01629 0.01635 1.77084 A20 1.61769 0.00234 0.00000 0.04824 0.04846 1.66616 A21 1.71054 0.00147 0.00000 0.02815 0.02824 1.73878 A22 2.09536 -0.00057 0.00000 -0.01446 -0.01616 2.07920 A23 2.09944 0.00008 0.00000 -0.01121 -0.01219 2.08725 A24 2.00843 -0.00035 0.00000 -0.01312 -0.01509 1.99333 A25 1.73730 0.00168 0.00000 0.02350 0.02381 1.76111 A26 1.75381 -0.00108 0.00000 -0.00436 -0.00452 1.74929 A27 1.66444 -0.00122 0.00000 0.00081 0.00069 1.66512 A28 2.08574 0.00004 0.00000 -0.00138 -0.00142 2.08432 A29 2.08129 0.00017 0.00000 -0.00151 -0.00176 2.07953 A30 2.00392 0.00005 0.00000 -0.00749 -0.00750 1.99642 D1 -2.94208 0.00131 0.00000 0.05377 0.05335 -2.88873 D2 -0.24095 -0.00093 0.00000 -0.04957 -0.04912 -0.29007 D3 1.60741 -0.00031 0.00000 -0.00977 -0.00967 1.59774 D4 0.48486 0.00147 0.00000 0.09644 0.09582 0.58068 D5 -3.09720 -0.00076 0.00000 -0.00690 -0.00665 -3.10385 D6 -1.24884 -0.00014 0.00000 0.03290 0.03280 -1.21604 D7 0.27324 -0.00016 0.00000 0.01757 0.01766 0.29089 D8 2.89873 0.00040 0.00000 -0.00689 -0.00689 2.89184 D9 -1.60893 0.00000 0.00000 0.00753 0.00755 -1.60139 D10 3.13136 -0.00046 0.00000 -0.02628 -0.02622 3.10514 D11 -0.52633 0.00010 0.00000 -0.05073 -0.05077 -0.57710 D12 1.24919 -0.00030 0.00000 -0.03632 -0.03633 1.21286 D13 0.96181 -0.00031 0.00000 -0.00127 -0.00132 0.96049 D14 -1.15430 -0.00002 0.00000 -0.00095 -0.00093 -1.15522 D15 3.10801 -0.00025 0.00000 0.00038 0.00017 3.10818 D16 -1.15392 -0.00003 0.00000 -0.00113 -0.00113 -1.15505 D17 3.01316 0.00026 0.00000 -0.00081 -0.00074 3.01241 D18 0.99228 0.00002 0.00000 0.00052 0.00036 0.99263 D19 3.10839 -0.00027 0.00000 0.00013 -0.00007 3.10832 D20 0.99228 0.00002 0.00000 0.00045 0.00031 0.99260 D21 -1.02860 -0.00022 0.00000 0.00178 0.00141 -1.02718 D22 -0.96370 0.00002 0.00000 0.00277 0.00290 -0.96080 D23 -3.10372 -0.00023 0.00000 -0.00207 -0.00202 -3.10574 D24 1.14627 0.00025 0.00000 0.00634 0.00645 1.15272 D25 -3.10317 -0.00025 0.00000 -0.00243 -0.00238 -3.10555 D26 1.04000 -0.00050 0.00000 -0.00726 -0.00731 1.03269 D27 -0.99320 -0.00003 0.00000 0.00115 0.00117 -0.99203 D28 1.14670 0.00023 0.00000 0.00606 0.00616 1.15286 D29 -0.99332 -0.00002 0.00000 0.00122 0.00124 -0.99208 D30 -3.02652 0.00045 0.00000 0.00963 0.00971 -3.01681 D31 1.60707 -0.00027 0.00000 -0.00950 -0.00940 1.59766 D32 -2.94201 0.00131 0.00000 0.05384 0.05341 -2.88859 D33 -0.23981 -0.00096 0.00000 -0.05035 -0.04990 -0.28971 D34 -1.24902 -0.00011 0.00000 0.03304 0.03294 -1.21608 D35 0.48509 0.00147 0.00000 0.09638 0.09576 0.58084 D36 -3.09590 -0.00080 0.00000 -0.00781 -0.00756 -3.10346 D37 -1.60882 0.00001 0.00000 0.00751 0.00753 -1.60129 D38 0.27415 -0.00018 0.00000 0.01702 0.01711 0.29126 D39 2.89936 0.00039 0.00000 -0.00727 -0.00728 2.89209 D40 1.24911 -0.00028 0.00000 -0.03618 -0.03619 1.21292 D41 3.13209 -0.00047 0.00000 -0.02667 -0.02661 3.10547 D42 -0.52589 0.00010 0.00000 -0.05096 -0.05100 -0.57689 Item Value Threshold Converged? Maximum Force 0.011967 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.109952 0.001800 NO RMS Displacement 0.032840 0.001200 NO Predicted change in Energy=-2.861622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401044 -0.001721 -0.315869 2 1 0 1.767502 -0.003547 -1.327418 3 6 0 0.992473 1.202229 0.231717 4 1 0 0.849026 1.271373 1.293018 5 6 0 0.999371 -1.208126 0.236166 6 1 0 1.303320 -2.128762 -0.228600 7 1 0 1.288105 2.124918 -0.234256 8 1 0 0.852936 -1.274599 1.297525 9 6 0 -1.400910 0.003152 0.315868 10 1 0 -1.767311 0.002633 1.327435 11 6 0 -0.988178 1.205638 -0.231789 12 1 0 -0.844639 1.274400 -1.293098 13 6 0 -1.003402 -1.204623 -0.236199 14 1 0 -1.310694 -2.124276 0.228308 15 1 0 -1.280286 2.129360 0.234365 16 1 0 -0.857071 -1.271423 -1.297588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.384297 2.117893 0.000000 4 H 2.124620 3.055438 1.073180 0.000000 5 C 1.386181 2.117978 2.410369 2.699528 0.000000 6 H 2.131073 2.437090 3.376984 3.752682 1.075158 7 H 2.131199 2.440325 1.075121 1.803856 3.378438 8 H 2.126895 3.056522 2.700017 2.545979 1.073473 9 C 2.872292 3.569211 2.678274 2.761416 2.689776 10 H 3.569166 4.420768 3.202505 2.907938 3.211127 11 C 2.678276 3.202546 2.034165 2.388446 3.161580 12 H 2.761621 2.908197 2.388566 3.091359 3.449921 13 C 2.689737 3.211114 3.161551 3.449717 2.057728 14 H 3.486387 4.048835 4.046014 4.162743 2.485114 15 H 3.468975 4.034534 2.454589 2.528013 4.041738 16 H 2.770379 2.914924 3.446526 4.010962 2.408897 6 7 8 9 10 6 H 0.000000 7 H 4.253711 0.000000 8 H 1.805962 3.753990 0.000000 9 C 3.486311 3.469198 2.770582 0.000000 10 H 4.048811 4.034668 2.915118 1.075880 0.000000 11 C 4.045886 2.454903 3.446749 1.384286 2.117888 12 H 4.162739 2.528463 4.011294 2.124683 3.055472 13 C 2.484967 4.041888 2.408983 1.386186 2.118012 14 H 2.653649 5.002337 2.558608 2.131139 2.437277 15 H 5.002095 2.610796 4.155463 2.131186 2.440279 16 H 2.558330 4.155429 3.107852 2.126862 3.056551 11 12 13 14 15 11 C 0.000000 12 H 1.073176 0.000000 13 C 2.410313 2.699592 0.000000 14 H 3.376985 3.752716 1.075154 0.000000 15 H 1.075123 1.803853 3.378393 4.253748 0.000000 16 H 2.699805 2.545858 1.073509 1.805960 3.753840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408112 -0.001194 0.282322 2 1 0 1.798610 -0.000008 1.284837 3 6 0 0.984469 -1.204425 -0.255301 4 1 0 0.815612 -1.273320 -1.312872 5 6 0 0.995503 1.205914 -0.260025 6 1 0 1.312078 2.126016 0.197311 7 1 0 1.289514 -2.127631 0.203527 8 1 0 0.823896 1.272641 -1.317590 9 6 0 -1.408126 -0.001134 -0.282362 10 1 0 -1.798563 0.000026 -1.284896 11 6 0 -0.984558 -1.204343 0.255345 12 1 0 -0.815852 -1.273353 1.312928 13 6 0 -0.995429 1.205941 0.260005 14 1 0 -1.312100 2.126132 -0.197079 15 1 0 -1.289334 -2.127551 -0.203663 16 1 0 -0.823690 1.272488 1.317596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932064 4.0030992 2.4630389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5929498528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000008 -0.005868 0.000611 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619067429 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004199395 -0.004246261 -0.000820622 2 1 -0.000141306 0.000088471 -0.000080513 3 6 -0.005622007 0.002900428 0.000774616 4 1 0.001581045 0.000301795 0.000769914 5 6 -0.001849996 0.001496229 -0.000898180 6 1 0.000164169 -0.000162856 0.000095002 7 1 0.001282264 -0.000020034 0.000172442 8 1 0.000727535 -0.000369660 0.000224775 9 6 -0.004207631 -0.004243632 0.000811682 10 1 0.000140220 0.000085111 0.000080944 11 6 0.005652377 0.002921683 -0.000750721 12 1 -0.001575150 0.000298283 -0.000770298 13 6 0.001847319 0.001498167 0.000857282 14 1 -0.000154595 -0.000160432 -0.000081472 15 1 -0.001304871 -0.000017306 -0.000183300 16 1 -0.000738768 -0.000369986 -0.000201551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652377 RMS 0.001929072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004049451 RMS 0.000762716 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05672 0.00824 0.01559 0.02070 0.02393 Eigenvalues --- 0.02470 0.03555 0.04588 0.05994 0.06187 Eigenvalues --- 0.06218 0.06295 0.06991 0.07117 0.07261 Eigenvalues --- 0.07809 0.07958 0.08054 0.08320 0.08442 Eigenvalues --- 0.09153 0.09383 0.11398 0.14297 0.14892 Eigenvalues --- 0.15242 0.16950 0.22069 0.36482 0.36482 Eigenvalues --- 0.36695 0.36696 0.36764 0.36765 0.36766 Eigenvalues --- 0.36803 0.36985 0.36987 0.43306 0.45693 Eigenvalues --- 0.50281 0.51202 Eigenvectors required to have negative eigenvalues: R6 R9 D4 D35 A6 1 0.63052 -0.56697 -0.11744 -0.11736 -0.11703 A19 D33 D2 D41 D10 1 -0.11669 0.10670 0.10619 0.10430 0.10425 RFO step: Lambda0=4.491421747D-05 Lambda=-5.28161640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01081774 RMS(Int)= 0.00016633 Iteration 2 RMS(Cart)= 0.00013660 RMS(Int)= 0.00011231 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00003 0.00000 0.00010 0.00010 2.03322 R2 2.61594 0.00404 0.00000 0.00781 0.00781 2.62375 R3 2.61950 -0.00056 0.00000 0.00355 0.00356 2.62306 R4 2.02802 0.00057 0.00000 0.00208 0.00208 2.03010 R5 2.03168 0.00026 0.00000 0.00116 0.00116 2.03284 R6 3.84401 0.00030 0.00000 -0.00790 -0.00793 3.83609 R7 2.03175 0.00014 0.00000 0.00081 0.00081 2.03256 R8 2.02857 0.00015 0.00000 0.00082 0.00082 2.02939 R9 3.88854 0.00009 0.00000 -0.07621 -0.07618 3.81236 R10 2.03312 0.00003 0.00000 0.00010 0.00010 2.03322 R11 2.61592 0.00405 0.00000 0.00783 0.00783 2.62375 R12 2.61951 -0.00056 0.00000 0.00354 0.00354 2.62305 R13 2.02801 0.00057 0.00000 0.00209 0.00209 2.03010 R14 2.03169 0.00026 0.00000 0.00116 0.00116 2.03285 R15 2.03175 0.00015 0.00000 0.00081 0.00081 2.03256 R16 2.02864 0.00012 0.00000 0.00076 0.00076 2.02939 A1 2.06454 -0.00001 0.00000 -0.00157 -0.00160 2.06294 A2 2.06196 0.00033 0.00000 0.00147 0.00142 2.06338 A3 2.11048 -0.00047 0.00000 -0.00724 -0.00747 2.10301 A4 2.07908 -0.00022 0.00000 -0.00413 -0.00438 2.07470 A5 2.08726 -0.00044 0.00000 -0.00968 -0.00984 2.07742 A6 1.77083 -0.00011 0.00000 0.00404 0.00409 1.77492 A7 1.99334 -0.00018 0.00000 -0.00580 -0.00618 1.98716 A8 1.66602 0.00109 0.00000 0.01716 0.01716 1.68318 A9 1.73914 0.00071 0.00000 0.01725 0.01727 1.75641 A10 2.08422 -0.00036 0.00000 -0.00556 -0.00570 2.07851 A11 2.07964 0.00015 0.00000 -0.00398 -0.00436 2.07528 A12 1.76107 0.00065 0.00000 0.01915 0.01922 1.78029 A13 1.99647 -0.00014 0.00000 -0.00824 -0.00837 1.98810 A14 1.74912 0.00008 0.00000 0.00138 0.00137 1.75049 A15 1.66524 -0.00006 0.00000 0.01334 0.01334 1.67858 A16 2.06455 -0.00001 0.00000 -0.00159 -0.00162 2.06293 A17 2.06201 0.00032 0.00000 0.00142 0.00138 2.06339 A18 2.11041 -0.00045 0.00000 -0.00717 -0.00740 2.10300 A19 1.77084 -0.00012 0.00000 0.00404 0.00409 1.77492 A20 1.66616 0.00109 0.00000 0.01708 0.01708 1.68324 A21 1.73878 0.00073 0.00000 0.01756 0.01758 1.75636 A22 2.07920 -0.00023 0.00000 -0.00426 -0.00451 2.07470 A23 2.08725 -0.00044 0.00000 -0.00967 -0.00983 2.07742 A24 1.99333 -0.00018 0.00000 -0.00580 -0.00618 1.98715 A25 1.76111 0.00065 0.00000 0.01912 0.01919 1.78030 A26 1.74929 0.00007 0.00000 0.00120 0.00120 1.75049 A27 1.66512 -0.00005 0.00000 0.01345 0.01344 1.67856 A28 2.08432 -0.00036 0.00000 -0.00566 -0.00579 2.07853 A29 2.07953 0.00015 0.00000 -0.00388 -0.00426 2.07527 A30 1.99642 -0.00014 0.00000 -0.00819 -0.00832 1.98810 D1 -2.88873 0.00078 0.00000 0.01833 0.01828 -2.87045 D2 -0.29007 -0.00099 0.00000 -0.02306 -0.02296 -0.31304 D3 1.59774 -0.00038 0.00000 -0.00325 -0.00324 1.59450 D4 0.58068 0.00121 0.00000 0.04325 0.04315 0.62383 D5 -3.10385 -0.00055 0.00000 0.00186 0.00191 -3.10194 D6 -1.21604 0.00005 0.00000 0.02167 0.02163 -1.19440 D7 0.29089 0.00030 0.00000 0.02018 0.02015 0.31104 D8 2.89184 -0.00047 0.00000 -0.01829 -0.01823 2.87361 D9 -1.60139 -0.00009 0.00000 0.00808 0.00809 -1.59329 D10 3.10514 -0.00020 0.00000 -0.00526 -0.00528 3.09985 D11 -0.57710 -0.00097 0.00000 -0.04372 -0.04365 -0.62076 D12 1.21286 -0.00059 0.00000 -0.01736 -0.01734 1.19552 D13 0.96049 0.00018 0.00000 0.00015 0.00007 0.96056 D14 -1.15522 0.00013 0.00000 -0.00138 -0.00138 -1.15661 D15 3.10818 -0.00008 0.00000 -0.00270 -0.00278 3.10540 D16 -1.15505 0.00012 0.00000 -0.00154 -0.00154 -1.15659 D17 3.01241 0.00006 0.00000 -0.00307 -0.00299 3.00943 D18 0.99263 -0.00014 0.00000 -0.00438 -0.00439 0.98825 D19 3.10832 -0.00009 0.00000 -0.00282 -0.00290 3.10542 D20 0.99260 -0.00014 0.00000 -0.00435 -0.00435 0.98825 D21 -1.02718 -0.00035 0.00000 -0.00566 -0.00575 -1.03293 D22 -0.96080 -0.00042 0.00000 0.00207 0.00204 -0.95876 D23 -3.10574 -0.00028 0.00000 0.00123 0.00120 -3.10454 D24 1.15272 -0.00013 0.00000 0.00615 0.00622 1.15894 D25 -3.10555 -0.00028 0.00000 0.00107 0.00103 -3.10452 D26 1.03269 -0.00014 0.00000 0.00023 0.00019 1.03288 D27 -0.99203 0.00000 0.00000 0.00515 0.00521 -0.98683 D28 1.15286 -0.00014 0.00000 0.00603 0.00609 1.15895 D29 -0.99208 0.00001 0.00000 0.00519 0.00525 -0.98683 D30 -3.01681 0.00015 0.00000 0.01011 0.01027 -3.00654 D31 1.59766 -0.00038 0.00000 -0.00320 -0.00319 1.59447 D32 -2.88859 0.00077 0.00000 0.01824 0.01819 -2.87041 D33 -0.28971 -0.00100 0.00000 -0.02339 -0.02329 -0.31300 D34 -1.21608 0.00006 0.00000 0.02171 0.02167 -1.19441 D35 0.58084 0.00121 0.00000 0.04316 0.04305 0.62390 D36 -3.10346 -0.00057 0.00000 0.00152 0.00157 -3.10188 D37 -1.60129 -0.00009 0.00000 0.00801 0.00803 -1.59326 D38 0.29126 0.00029 0.00000 0.01985 0.01982 0.31108 D39 2.89209 -0.00047 0.00000 -0.01848 -0.01842 2.87366 D40 1.21292 -0.00059 0.00000 -0.01742 -0.01739 1.19553 D41 3.10547 -0.00021 0.00000 -0.00557 -0.00560 3.09987 D42 -0.57689 -0.00097 0.00000 -0.04391 -0.04384 -0.62073 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.036431 0.001800 NO RMS Displacement 0.010829 0.001200 NO Predicted change in Energy=-2.451855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406087 -0.002838 -0.313845 2 1 0 1.773106 -0.002943 -1.325247 3 6 0 0.990070 1.203662 0.232981 4 1 0 0.862957 1.274345 1.297372 5 6 0 0.980092 -1.206784 0.229998 6 1 0 1.284829 -2.127551 -0.234980 7 1 0 1.304736 2.122489 -0.229563 8 1 0 0.849497 -1.278634 1.293512 9 6 0 -1.405928 0.002063 0.313795 10 1 0 -1.772921 0.003202 1.325205 11 6 0 -0.985695 1.207126 -0.232978 12 1 0 -0.858398 1.277429 -1.297371 13 6 0 -0.984150 -1.203334 -0.230110 14 1 0 -1.292105 -2.123062 0.234802 15 1 0 -1.297102 2.127026 0.229643 16 1 0 -0.853792 -1.275569 -1.293628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.388428 2.120640 0.000000 4 H 2.126549 3.055809 1.074282 0.000000 5 C 1.388064 2.120588 2.410469 2.703518 0.000000 6 H 2.129631 2.437428 3.376811 3.754860 1.075584 7 H 2.129412 2.436669 1.075735 1.801680 3.376486 8 H 2.126275 3.055870 2.703014 2.553018 1.073909 9 C 2.881212 3.576694 2.681637 2.781000 2.676084 10 H 3.576676 4.427103 3.204400 2.926505 3.200410 11 C 2.681636 3.204419 2.029970 2.400834 3.147321 12 H 2.781060 2.926592 2.400886 3.113802 3.447349 13 C 2.676085 3.200425 3.147321 3.447303 2.017414 14 H 3.475140 4.040319 4.034281 4.161216 2.449994 15 H 3.484097 4.047299 2.466530 2.555967 4.037315 16 H 2.772520 2.919104 3.446295 4.020269 2.385225 6 7 8 9 10 6 H 0.000000 7 H 4.250091 0.000000 8 H 1.801794 3.754284 0.000000 9 C 3.475138 3.484127 2.772539 0.000000 10 H 4.040312 4.047303 2.919107 1.075935 0.000000 11 C 4.034272 2.466572 3.446318 1.388428 2.120635 12 H 4.161248 2.556069 4.020329 2.126547 3.055800 13 C 2.449993 4.037339 2.385238 1.388061 2.120588 14 H 2.619410 4.998392 2.533848 2.129637 2.437449 15 H 4.998367 2.642055 4.163921 2.129411 2.436656 16 H 2.533833 4.163925 3.097498 2.126266 3.055869 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 C 2.410462 2.703524 0.000000 14 H 3.376811 3.754863 1.075583 0.000000 15 H 1.075737 1.801680 3.376479 4.250094 0.000000 16 H 2.702989 2.553004 1.073909 1.801794 3.754269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413611 0.000295 0.277576 2 1 0 1.806506 -0.000219 1.279210 3 6 0 0.981562 -1.205488 -0.258292 4 1 0 0.827009 -1.275974 -1.319059 5 6 0 0.975890 1.204973 -0.255223 6 1 0 1.294092 2.125215 0.201704 7 1 0 1.306402 -2.124854 0.196076 8 1 0 0.818128 1.277025 -1.315034 9 6 0 -1.413611 0.000311 -0.277578 10 1 0 -1.806481 -0.000209 -1.279221 11 6 0 -0.981576 -1.205473 0.258297 12 1 0 -0.827086 -1.275973 1.319072 13 6 0 -0.975880 1.204980 0.255222 14 1 0 -1.294070 2.125235 -0.201687 15 1 0 -1.306384 -2.124838 -0.196102 16 1 0 -0.818102 1.277012 1.315032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967357 4.0261338 2.4703810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7644888436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 -0.001225 -0.000008 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619305030 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220567 0.001542156 -0.000604424 2 1 -0.000069761 -0.000015084 0.000027009 3 6 0.000517879 -0.000166547 -0.000025582 4 1 -0.000406202 0.000049261 -0.000129371 5 6 -0.001498879 -0.001285351 0.000612960 6 1 0.000482696 -0.000201855 0.000105175 7 1 -0.000172946 0.000184064 -0.000110253 8 1 0.000553803 -0.000107185 0.000304234 9 6 -0.000214635 0.001545751 0.000607163 10 1 0.000069296 -0.000016503 -0.000026549 11 6 -0.000520628 -0.000159869 0.000027142 12 1 0.000410471 0.000047785 0.000129050 13 6 0.001495987 -0.001292575 -0.000616457 14 1 -0.000483545 -0.000199939 -0.000104312 15 1 0.000171289 0.000181991 0.000108355 16 1 -0.000555393 -0.000106099 -0.000304141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545751 RMS 0.000589478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750227 RMS 0.000322364 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05736 0.00826 0.01444 0.02011 0.02400 Eigenvalues --- 0.02498 0.03555 0.04544 0.06003 0.06156 Eigenvalues --- 0.06249 0.06315 0.07062 0.07121 0.07238 Eigenvalues --- 0.07751 0.08000 0.08011 0.08420 0.08597 Eigenvalues --- 0.09245 0.09376 0.11513 0.14476 0.14759 Eigenvalues --- 0.15121 0.16972 0.22075 0.36482 0.36483 Eigenvalues --- 0.36695 0.36697 0.36764 0.36765 0.36765 Eigenvalues --- 0.36803 0.36985 0.36989 0.43337 0.45886 Eigenvalues --- 0.50283 0.51177 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 D4 1 0.61766 -0.58433 -0.11430 -0.11397 -0.10614 D35 D10 D41 R12 R3 1 -0.10608 0.10274 0.10272 0.10167 0.10165 RFO step: Lambda0=3.346793408D-06 Lambda=-4.09248018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338707 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00005 0.00000 -0.00015 -0.00015 2.03307 R2 2.62375 -0.00003 0.00000 0.00170 0.00170 2.62545 R3 2.62306 0.00175 0.00000 0.00268 0.00268 2.62574 R4 2.03010 -0.00008 0.00000 -0.00011 -0.00011 2.02999 R5 2.03284 0.00015 0.00000 0.00053 0.00053 2.03337 R6 3.83609 -0.00044 0.00000 -0.01478 -0.01478 3.82131 R7 2.03256 0.00026 0.00000 0.00080 0.00080 2.03336 R8 2.02939 0.00024 0.00000 0.00068 0.00068 2.03007 R9 3.81236 0.00011 0.00000 0.00086 0.00086 3.81322 R10 2.03322 -0.00005 0.00000 -0.00015 -0.00015 2.03308 R11 2.62375 -0.00003 0.00000 0.00170 0.00170 2.62545 R12 2.62305 0.00175 0.00000 0.00268 0.00268 2.62574 R13 2.03010 -0.00008 0.00000 -0.00010 -0.00010 2.02999 R14 2.03285 0.00015 0.00000 0.00052 0.00052 2.03337 R15 2.03256 0.00026 0.00000 0.00080 0.00080 2.03336 R16 2.02939 0.00024 0.00000 0.00068 0.00068 2.03007 A1 2.06294 -0.00003 0.00000 -0.00078 -0.00078 2.06216 A2 2.06338 -0.00008 0.00000 -0.00073 -0.00073 2.06264 A3 2.10301 0.00015 0.00000 0.00089 0.00089 2.10390 A4 2.07470 0.00007 0.00000 0.00055 0.00055 2.07525 A5 2.07742 0.00010 0.00000 -0.00003 -0.00003 2.07740 A6 1.77492 0.00012 0.00000 0.00194 0.00194 1.77686 A7 1.98716 0.00002 0.00000 -0.00073 -0.00073 1.98642 A8 1.68318 -0.00030 0.00000 -0.00046 -0.00046 1.68272 A9 1.75641 -0.00017 0.00000 -0.00123 -0.00123 1.75518 A10 2.07851 0.00002 0.00000 -0.00129 -0.00130 2.07722 A11 2.07528 -0.00015 0.00000 -0.00073 -0.00074 2.07455 A12 1.78029 -0.00030 0.00000 -0.00154 -0.00154 1.77876 A13 1.98810 -0.00014 0.00000 -0.00224 -0.00226 1.98584 A14 1.75049 0.00026 0.00000 0.00413 0.00413 1.75462 A15 1.67858 0.00055 0.00000 0.00535 0.00535 1.68393 A16 2.06293 -0.00003 0.00000 -0.00077 -0.00077 2.06216 A17 2.06339 -0.00009 0.00000 -0.00074 -0.00074 2.06264 A18 2.10300 0.00015 0.00000 0.00090 0.00090 2.10390 A19 1.77492 0.00012 0.00000 0.00193 0.00193 1.77685 A20 1.68324 -0.00031 0.00000 -0.00051 -0.00051 1.68273 A21 1.75636 -0.00017 0.00000 -0.00117 -0.00117 1.75519 A22 2.07470 0.00007 0.00000 0.00055 0.00055 2.07525 A23 2.07742 0.00010 0.00000 -0.00003 -0.00003 2.07739 A24 1.98715 0.00002 0.00000 -0.00074 -0.00074 1.98642 A25 1.78030 -0.00030 0.00000 -0.00154 -0.00154 1.77876 A26 1.75049 0.00026 0.00000 0.00412 0.00412 1.75461 A27 1.67856 0.00055 0.00000 0.00537 0.00537 1.68393 A28 2.07853 0.00001 0.00000 -0.00131 -0.00131 2.07721 A29 2.07527 -0.00015 0.00000 -0.00072 -0.00072 2.07455 A30 1.98810 -0.00014 0.00000 -0.00223 -0.00226 1.98584 D1 -2.87045 -0.00020 0.00000 -0.00096 -0.00096 -2.87141 D2 -0.31304 0.00015 0.00000 -0.00158 -0.00158 -0.31461 D3 1.59450 0.00006 0.00000 -0.00180 -0.00180 1.59270 D4 0.62383 -0.00027 0.00000 0.00115 0.00115 0.62499 D5 -3.10194 0.00008 0.00000 0.00053 0.00053 -3.10140 D6 -1.19440 -0.00001 0.00000 0.00031 0.00031 -1.19410 D7 0.31104 0.00026 0.00000 0.00430 0.00430 0.31534 D8 2.87361 -0.00030 0.00000 -0.00435 -0.00435 2.86926 D9 -1.59329 0.00013 0.00000 0.00083 0.00083 -1.59247 D10 3.09985 0.00034 0.00000 0.00218 0.00218 3.10204 D11 -0.62076 -0.00022 0.00000 -0.00647 -0.00647 -0.62723 D12 1.19552 0.00021 0.00000 -0.00129 -0.00129 1.19423 D13 0.96056 -0.00008 0.00000 -0.00139 -0.00138 0.95918 D14 -1.15661 -0.00009 0.00000 -0.00231 -0.00231 -1.15891 D15 3.10540 0.00000 0.00000 -0.00115 -0.00115 3.10425 D16 -1.15659 -0.00009 0.00000 -0.00232 -0.00232 -1.15891 D17 3.00943 -0.00011 0.00000 -0.00324 -0.00324 3.00618 D18 0.98825 -0.00001 0.00000 -0.00209 -0.00209 0.98616 D19 3.10542 0.00000 0.00000 -0.00117 -0.00117 3.10425 D20 0.98825 -0.00001 0.00000 -0.00209 -0.00209 0.98616 D21 -1.03293 0.00009 0.00000 -0.00094 -0.00094 -1.03387 D22 -0.95876 0.00009 0.00000 0.00090 0.00090 -0.95785 D23 -3.10454 0.00009 0.00000 0.00134 0.00134 -3.10319 D24 1.15894 0.00003 0.00000 0.00144 0.00143 1.16037 D25 -3.10452 0.00009 0.00000 0.00132 0.00132 -3.10320 D26 1.03288 0.00008 0.00000 0.00175 0.00176 1.03464 D27 -0.98683 0.00003 0.00000 0.00185 0.00185 -0.98497 D28 1.15895 0.00003 0.00000 0.00142 0.00142 1.16037 D29 -0.98683 0.00003 0.00000 0.00186 0.00186 -0.98497 D30 -3.00654 -0.00003 0.00000 0.00196 0.00195 -3.00459 D31 1.59447 0.00006 0.00000 -0.00178 -0.00178 1.59269 D32 -2.87041 -0.00021 0.00000 -0.00099 -0.00099 -2.87140 D33 -0.31300 0.00015 0.00000 -0.00162 -0.00162 -0.31462 D34 -1.19441 -0.00001 0.00000 0.00031 0.00031 -1.19410 D35 0.62390 -0.00028 0.00000 0.00110 0.00110 0.62500 D36 -3.10188 0.00008 0.00000 0.00047 0.00047 -3.10141 D37 -1.59326 0.00013 0.00000 0.00080 0.00080 -1.59246 D38 0.31108 0.00026 0.00000 0.00426 0.00425 0.31533 D39 2.87366 -0.00030 0.00000 -0.00440 -0.00440 2.86926 D40 1.19553 0.00021 0.00000 -0.00129 -0.00129 1.19424 D41 3.09987 0.00034 0.00000 0.00216 0.00216 3.10203 D42 -0.62073 -0.00022 0.00000 -0.00650 -0.00649 -0.62723 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.009255 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-1.879212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404909 -0.002611 -0.313249 2 1 0 1.771224 -0.002701 -1.324823 3 6 0 0.986238 1.204622 0.232219 4 1 0 0.858525 1.277035 1.296364 5 6 0 0.980109 -1.208466 0.230917 6 1 0 1.289727 -2.128449 -0.233365 7 1 0 1.299913 2.123652 -0.231243 8 1 0 0.854246 -1.281334 1.295293 9 6 0 -1.404744 0.002290 0.313198 10 1 0 -1.771052 0.003426 1.324774 11 6 0 -0.981854 1.208083 -0.232205 12 1 0 -0.853903 1.280110 -1.296349 13 6 0 -0.984170 -1.205013 -0.231037 14 1 0 -1.296999 -2.123931 0.233201 15 1 0 -1.292317 2.128177 0.231309 16 1 0 -0.858565 -1.278265 -1.295418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389328 2.120898 0.000000 4 H 2.127648 3.056365 1.074225 0.000000 5 C 1.389481 2.121334 2.413095 2.706968 0.000000 6 H 2.130454 2.437607 3.379088 3.758102 1.076007 7 H 2.130433 2.437094 1.076014 1.801435 3.379182 8 H 2.127386 3.056266 2.706940 2.558372 1.074266 9 C 2.878648 3.573501 2.677490 2.777405 2.675860 10 H 3.573498 4.423587 3.199874 2.921911 3.199077 11 C 2.677497 3.199883 2.022150 2.393382 3.146981 12 H 2.777426 2.921935 2.393395 3.107183 3.448065 13 C 2.675860 3.199081 3.146975 3.448049 2.017872 14 H 3.478350 4.042407 4.036389 4.164514 2.454243 15 H 3.480206 4.043201 2.458612 2.546549 4.036968 16 H 2.777636 2.922964 3.449884 4.024338 2.390668 6 7 8 9 10 6 H 0.000000 7 H 4.252114 0.000000 8 H 1.801123 3.758039 0.000000 9 C 3.478355 3.480195 2.777632 0.000000 10 H 4.042408 4.043188 2.922955 1.075857 0.000000 11 C 4.036401 2.458603 3.449886 1.389330 2.120900 12 H 4.164536 2.546554 4.024348 2.127649 3.056366 13 C 2.454251 4.036959 2.390666 1.389480 2.121334 14 H 2.628471 5.000162 2.542807 2.130452 2.437603 15 H 5.000174 2.633179 4.167081 2.130432 2.437093 16 H 2.542819 4.167077 3.105723 2.127388 3.056268 11 12 13 14 15 11 C 0.000000 12 H 1.074226 0.000000 13 C 2.413097 2.706972 0.000000 14 H 3.379089 3.758105 1.076007 0.000000 15 H 1.076014 1.801434 3.379182 4.252112 0.000000 16 H 2.706945 2.558380 1.074267 1.801125 3.758043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412360 -0.000087 0.277302 2 1 0 1.804348 -0.000627 1.279206 3 6 0 0.977759 -1.206583 -0.257228 4 1 0 0.822825 -1.278795 -1.317766 5 6 0 0.975980 1.206512 -0.255943 6 1 0 1.298980 2.125952 0.200228 7 1 0 1.301505 -2.126161 0.198152 8 1 0 0.823149 1.279577 -1.316769 9 6 0 -1.412357 0.000023 -0.277303 10 1 0 -1.804340 -0.000484 -1.279210 11 6 0 -0.977855 -1.206510 0.257227 12 1 0 -0.822941 -1.278739 1.317768 13 6 0 -0.975885 1.206586 0.255945 14 1 0 -1.298806 2.126051 -0.200231 15 1 0 -1.301681 -2.126059 -0.198154 16 1 0 -0.823051 1.279641 1.316773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886896 4.0350707 2.4712864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7501115017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322774 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028848 0.000660246 -0.000085718 2 1 -0.000010065 -0.000026374 -0.000016090 3 6 0.000424444 -0.000453163 -0.000049715 4 1 -0.000071719 -0.000035728 -0.000008679 5 6 -0.000429626 -0.000175660 0.000163239 6 1 0.000122694 0.000047450 -0.000011074 7 1 -0.000016699 -0.000046584 -0.000033285 8 1 0.000027281 0.000030634 0.000027502 9 6 -0.000026995 0.000661383 0.000085345 10 1 0.000010194 -0.000026325 0.000015699 11 6 -0.000427775 -0.000453654 0.000049223 12 1 0.000072607 -0.000036302 0.000009350 13 6 0.000429821 -0.000177915 -0.000163435 14 1 -0.000123075 0.000047644 0.000010690 15 1 0.000017392 -0.000046527 0.000033702 16 1 -0.000027325 0.000030873 -0.000026753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661383 RMS 0.000214873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520312 RMS 0.000097628 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05278 0.00832 0.01546 0.01890 0.02401 Eigenvalues --- 0.02502 0.03554 0.04543 0.06015 0.06108 Eigenvalues --- 0.06239 0.06249 0.07055 0.07152 0.07296 Eigenvalues --- 0.07731 0.07983 0.08016 0.08077 0.08448 Eigenvalues --- 0.09252 0.09459 0.11520 0.14752 0.14852 Eigenvalues --- 0.15148 0.16980 0.22075 0.36482 0.36484 Eigenvalues --- 0.36693 0.36695 0.36759 0.36765 0.36773 Eigenvalues --- 0.36799 0.36985 0.36989 0.43328 0.45287 Eigenvalues --- 0.50282 0.51529 Eigenvectors required to have negative eigenvalues: R9 R6 D7 D38 D10 1 0.62296 -0.54486 -0.11272 -0.11252 -0.10803 D41 R12 R3 D42 A6 1 -0.10777 -0.10633 -0.10631 0.10513 0.10499 RFO step: Lambda0=2.759860457D-06 Lambda=-2.40521288D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111753 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00003 0.00003 2.03311 R2 2.62545 -0.00052 0.00000 -0.00034 -0.00034 2.62511 R3 2.62574 0.00019 0.00000 -0.00048 -0.00048 2.62526 R4 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R5 2.03337 -0.00003 0.00000 -0.00009 -0.00009 2.03328 R6 3.82131 0.00018 0.00000 -0.00339 -0.00339 3.81791 R7 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R8 2.03007 0.00002 0.00000 0.00000 0.00000 2.03007 R9 3.81322 -0.00011 0.00000 0.00533 0.00533 3.81855 R10 2.03308 0.00001 0.00000 0.00003 0.00003 2.03311 R11 2.62545 -0.00052 0.00000 -0.00034 -0.00034 2.62512 R12 2.62574 0.00019 0.00000 -0.00048 -0.00048 2.62526 R13 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R14 2.03337 -0.00003 0.00000 -0.00009 -0.00009 2.03328 R15 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R16 2.03007 0.00002 0.00000 0.00000 0.00000 2.03007 A1 2.06216 0.00009 0.00000 0.00068 0.00068 2.06284 A2 2.06264 0.00000 0.00000 0.00027 0.00027 2.06291 A3 2.10390 -0.00009 0.00000 -0.00093 -0.00093 2.10297 A4 2.07525 0.00005 0.00000 -0.00033 -0.00033 2.07492 A5 2.07740 -0.00007 0.00000 -0.00039 -0.00039 2.07701 A6 1.77686 0.00005 0.00000 0.00098 0.00098 1.77784 A7 1.98642 0.00004 0.00000 0.00012 0.00012 1.98654 A8 1.68272 -0.00010 0.00000 0.00032 0.00032 1.68304 A9 1.75518 0.00002 0.00000 -0.00026 -0.00026 1.75492 A10 2.07722 -0.00008 0.00000 -0.00033 -0.00033 2.07689 A11 2.07455 0.00001 0.00000 0.00031 0.00031 2.07486 A12 1.77876 0.00000 0.00000 -0.00099 -0.00099 1.77777 A13 1.98584 0.00002 0.00000 0.00061 0.00061 1.98645 A14 1.75462 0.00005 0.00000 0.00065 0.00065 1.75527 A15 1.68393 0.00005 0.00000 -0.00065 -0.00065 1.68328 A16 2.06216 0.00009 0.00000 0.00068 0.00068 2.06284 A17 2.06264 0.00000 0.00000 0.00027 0.00027 2.06291 A18 2.10390 -0.00009 0.00000 -0.00093 -0.00093 2.10297 A19 1.77685 0.00005 0.00000 0.00098 0.00098 1.77784 A20 1.68273 -0.00010 0.00000 0.00031 0.00031 1.68305 A21 1.75519 0.00001 0.00000 -0.00026 -0.00026 1.75493 A22 2.07525 0.00005 0.00000 -0.00033 -0.00033 2.07492 A23 2.07739 -0.00007 0.00000 -0.00038 -0.00038 2.07701 A24 1.98642 0.00004 0.00000 0.00012 0.00012 1.98654 A25 1.77876 -0.00001 0.00000 -0.00099 -0.00099 1.77777 A26 1.75461 0.00005 0.00000 0.00066 0.00066 1.75526 A27 1.68393 0.00005 0.00000 -0.00065 -0.00065 1.68328 A28 2.07721 -0.00008 0.00000 -0.00033 -0.00033 2.07689 A29 2.07455 0.00001 0.00000 0.00031 0.00031 2.07486 A30 1.98584 0.00002 0.00000 0.00061 0.00061 1.98645 D1 -2.87141 -0.00002 0.00000 0.00040 0.00040 -2.87101 D2 -0.31461 0.00003 0.00000 -0.00065 -0.00065 -0.31527 D3 1.59270 0.00005 0.00000 -0.00048 -0.00048 1.59221 D4 0.62499 -0.00001 0.00000 0.00028 0.00028 0.62526 D5 -3.10140 0.00004 0.00000 -0.00078 -0.00078 -3.10218 D6 -1.19410 0.00006 0.00000 -0.00060 -0.00060 -1.19470 D7 0.31534 0.00007 0.00000 0.00006 0.00006 0.31540 D8 2.86926 -0.00001 0.00000 0.00133 0.00133 2.87060 D9 -1.59247 0.00004 0.00000 0.00006 0.00006 -1.59241 D10 3.10204 0.00008 0.00000 0.00026 0.00026 3.10230 D11 -0.62723 -0.00001 0.00000 0.00154 0.00154 -0.62569 D12 1.19423 0.00005 0.00000 0.00026 0.00026 1.19449 D13 0.95918 0.00009 0.00000 0.00056 0.00056 0.95974 D14 -1.15891 0.00006 0.00000 0.00055 0.00055 -1.15836 D15 3.10425 0.00004 0.00000 0.00040 0.00040 3.10464 D16 -1.15891 0.00006 0.00000 0.00055 0.00055 -1.15836 D17 3.00618 0.00002 0.00000 0.00054 0.00054 3.00673 D18 0.98616 0.00000 0.00000 0.00039 0.00039 0.98654 D19 3.10425 0.00004 0.00000 0.00039 0.00039 3.10464 D20 0.98616 0.00000 0.00000 0.00039 0.00039 0.98654 D21 -1.03387 -0.00001 0.00000 0.00023 0.00023 -1.03364 D22 -0.95785 -0.00007 0.00000 -0.00149 -0.00149 -0.95935 D23 -3.10319 0.00000 0.00000 -0.00103 -0.00103 -3.10422 D24 1.16037 -0.00005 0.00000 -0.00163 -0.00163 1.15874 D25 -3.10320 0.00000 0.00000 -0.00102 -0.00102 -3.10422 D26 1.03464 0.00006 0.00000 -0.00056 -0.00056 1.03409 D27 -0.98497 0.00002 0.00000 -0.00116 -0.00116 -0.98614 D28 1.16037 -0.00005 0.00000 -0.00163 -0.00163 1.15874 D29 -0.98497 0.00002 0.00000 -0.00116 -0.00116 -0.98614 D30 -3.00459 -0.00003 0.00000 -0.00177 -0.00177 -3.00636 D31 1.59269 0.00005 0.00000 -0.00048 -0.00048 1.59222 D32 -2.87140 -0.00002 0.00000 0.00039 0.00039 -2.87100 D33 -0.31462 0.00003 0.00000 -0.00065 -0.00065 -0.31527 D34 -1.19410 0.00006 0.00000 -0.00060 -0.00060 -1.19470 D35 0.62500 -0.00001 0.00000 0.00027 0.00027 0.62527 D36 -3.10141 0.00004 0.00000 -0.00077 -0.00077 -3.10219 D37 -1.59246 0.00004 0.00000 0.00005 0.00005 -1.59241 D38 0.31533 0.00007 0.00000 0.00006 0.00006 0.31540 D39 2.86926 -0.00001 0.00000 0.00133 0.00133 2.87060 D40 1.19424 0.00005 0.00000 0.00026 0.00026 1.19450 D41 3.10203 0.00008 0.00000 0.00027 0.00027 3.10230 D42 -0.62723 -0.00001 0.00000 0.00154 0.00154 -0.62569 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy= 1.776953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405237 -0.002596 -0.313687 2 1 0 1.771417 -0.003079 -1.325327 3 6 0 0.985430 1.204062 0.231728 4 1 0 0.858365 1.276183 1.295980 5 6 0 0.981409 -1.208015 0.231557 6 1 0 1.291767 -2.128016 -0.232149 7 1 0 1.298672 2.123158 -0.231789 8 1 0 0.854502 -1.279946 1.295875 9 6 0 -1.405073 0.002305 0.313635 10 1 0 -1.771253 0.003047 1.325275 11 6 0 -0.981049 1.207518 -0.231713 12 1 0 -0.853737 1.279254 -1.295962 13 6 0 -0.985467 -1.204559 -0.231675 14 1 0 -1.299042 -2.123494 0.231982 15 1 0 -1.291078 2.127678 0.231853 16 1 0 -0.858813 -1.276876 -1.295997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389151 2.121176 0.000000 4 H 2.127293 3.056375 1.074234 0.000000 5 C 1.389228 2.121290 2.412080 2.705435 0.000000 6 H 2.130008 2.437306 3.378131 3.756540 1.075987 7 H 2.129998 2.437252 1.075967 1.801475 3.378173 8 H 2.127351 3.056439 2.705521 2.556132 1.074268 9 C 2.879479 3.574397 2.676833 2.776855 2.677108 10 H 3.574397 4.424504 3.199622 2.921750 3.200006 11 C 2.676837 3.199625 2.020353 2.392071 3.146531 12 H 2.776863 2.921759 2.392076 3.106359 3.447837 13 C 2.677108 3.200006 3.146528 3.447830 2.020692 14 H 3.479812 4.043401 4.036266 4.164650 2.457348 15 H 3.479338 4.042748 2.456737 2.545096 4.036216 16 H 2.777525 2.922590 3.448222 4.023078 2.392609 6 7 8 9 10 6 H 0.000000 7 H 4.251179 0.000000 8 H 1.801466 3.756615 0.000000 9 C 3.479813 3.479331 2.777524 0.000000 10 H 4.043401 4.042741 2.922588 1.075873 0.000000 11 C 4.036271 2.456730 3.448224 1.389151 2.121175 12 H 4.164658 2.545094 4.023084 2.127293 3.056374 13 C 2.457350 4.036210 2.392609 1.389228 2.121289 14 H 2.632058 4.999726 2.545819 2.130007 2.437304 15 H 4.999732 2.630930 4.165039 2.129998 2.437251 16 H 2.545822 4.165035 3.106969 2.127350 3.056439 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412082 2.705437 0.000000 14 H 3.378132 3.756542 1.075987 0.000000 15 H 1.075967 1.801474 3.378174 4.251179 0.000000 16 H 2.705523 2.556135 1.074268 1.801467 3.756616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412728 -0.000096 0.277580 2 1 0 1.804691 -0.000234 1.279512 3 6 0 0.976960 -1.206024 -0.256820 4 1 0 0.822560 -1.277948 -1.317465 5 6 0 0.977212 1.206056 -0.256720 6 1 0 1.300968 2.125519 0.198821 7 1 0 1.300341 -2.125660 0.198590 8 1 0 0.823223 1.278183 -1.317445 9 6 0 -1.412727 -0.000039 -0.277580 10 1 0 -1.804690 -0.000160 -1.279512 11 6 0 -0.977011 -1.205986 0.256820 12 1 0 -0.822618 -1.277919 1.317465 13 6 0 -0.977162 1.206095 0.256721 14 1 0 -1.300879 2.125571 -0.198821 15 1 0 -1.300435 -2.125608 -0.198591 16 1 0 -0.823170 1.278216 1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914937 4.0330591 2.4716103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7615443110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000022 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322321 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054015 -0.000051462 -0.000041166 2 1 -0.000012822 -0.000007012 0.000015463 3 6 -0.000021131 0.000126396 0.000027518 4 1 0.000009354 -0.000008589 0.000003688 5 6 0.000012925 -0.000080822 0.000002576 6 1 -0.000005343 -0.000018045 0.000007874 7 1 0.000024758 0.000024592 0.000011733 8 1 -0.000024665 0.000015556 -0.000023638 9 6 0.000053414 -0.000051026 0.000041304 10 1 0.000012837 -0.000007044 -0.000015416 11 6 0.000020798 0.000125268 -0.000027812 12 1 -0.000008935 -0.000008651 -0.000003567 13 6 -0.000012967 -0.000081142 -0.000002647 14 1 0.000005168 -0.000018055 -0.000007984 15 1 -0.000024131 0.000024614 -0.000011491 16 1 0.000024756 0.000015421 0.000023565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126396 RMS 0.000038061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126611 RMS 0.000028197 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05911 0.00742 0.01482 0.01937 0.02401 Eigenvalues --- 0.02485 0.03556 0.04543 0.05966 0.06014 Eigenvalues --- 0.06217 0.06252 0.07056 0.07154 0.07348 Eigenvalues --- 0.07776 0.07978 0.08020 0.08138 0.08586 Eigenvalues --- 0.09251 0.09553 0.11521 0.14750 0.15095 Eigenvalues --- 0.15487 0.16974 0.22075 0.36482 0.36489 Eigenvalues --- 0.36688 0.36695 0.36762 0.36765 0.36782 Eigenvalues --- 0.36811 0.36985 0.36990 0.43331 0.44860 Eigenvalues --- 0.50283 0.52255 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D11 D39 1 -0.58343 0.54218 0.12212 0.12208 0.11597 D8 D36 D5 R2 R11 1 0.11596 -0.10930 -0.10917 0.10875 0.10872 RFO step: Lambda0=8.047397124D-10 Lambda=-3.98179257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040911 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03305 R2 2.62511 0.00013 0.00000 0.00021 0.00021 2.62533 R3 2.62526 0.00006 0.00000 0.00017 0.00017 2.62543 R4 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R5 2.03328 0.00002 0.00000 0.00006 0.00006 2.03335 R6 3.81791 0.00000 0.00000 0.00030 0.00030 3.81821 R7 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 R8 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 R9 3.81855 -0.00006 0.00000 -0.00080 -0.00080 3.81775 R10 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03305 R11 2.62512 0.00013 0.00000 0.00021 0.00021 2.62533 R12 2.62526 0.00006 0.00000 0.00017 0.00017 2.62543 R13 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R14 2.03328 0.00002 0.00000 0.00006 0.00006 2.03335 R15 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 R16 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 A1 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A2 2.06291 -0.00003 0.00000 -0.00013 -0.00013 2.06279 A3 2.10297 0.00005 0.00000 0.00025 0.00025 2.10322 A4 2.07492 -0.00002 0.00000 -0.00018 -0.00018 2.07474 A5 2.07701 0.00002 0.00000 0.00018 0.00018 2.07719 A6 1.77784 -0.00003 0.00000 -0.00026 -0.00026 1.77758 A7 1.98654 -0.00001 0.00000 -0.00006 -0.00006 1.98649 A8 1.68304 0.00003 0.00000 0.00008 0.00008 1.68312 A9 1.75492 0.00002 0.00000 0.00030 0.00030 1.75522 A10 2.07689 0.00002 0.00000 0.00032 0.00032 2.07720 A11 2.07486 -0.00001 0.00000 -0.00018 -0.00018 2.07467 A12 1.77777 -0.00001 0.00000 -0.00021 -0.00021 1.77756 A13 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A14 1.75527 -0.00001 0.00000 -0.00002 -0.00002 1.75524 A15 1.68328 -0.00001 0.00000 -0.00012 -0.00012 1.68316 A16 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A17 2.06291 -0.00003 0.00000 -0.00013 -0.00013 2.06279 A18 2.10297 0.00004 0.00000 0.00024 0.00024 2.10322 A19 1.77784 -0.00003 0.00000 -0.00026 -0.00026 1.77758 A20 1.68305 0.00002 0.00000 0.00007 0.00007 1.68312 A21 1.75493 0.00001 0.00000 0.00029 0.00029 1.75522 A22 2.07492 -0.00002 0.00000 -0.00018 -0.00018 2.07474 A23 2.07701 0.00002 0.00000 0.00018 0.00018 2.07719 A24 1.98654 -0.00001 0.00000 -0.00006 -0.00006 1.98649 A25 1.77777 -0.00001 0.00000 -0.00021 -0.00021 1.77756 A26 1.75526 -0.00001 0.00000 -0.00002 -0.00002 1.75524 A27 1.68328 -0.00001 0.00000 -0.00012 -0.00012 1.68317 A28 2.07689 0.00002 0.00000 0.00032 0.00032 2.07720 A29 2.07486 -0.00001 0.00000 -0.00018 -0.00018 2.07467 A30 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 -2.87101 0.00000 0.00000 0.00003 0.00003 -2.87098 D2 -0.31527 -0.00001 0.00000 -0.00010 -0.00010 -0.31537 D3 1.59221 0.00000 0.00000 0.00016 0.00016 1.59238 D4 0.62526 -0.00002 0.00000 -0.00027 -0.00027 0.62500 D5 -3.10218 -0.00003 0.00000 -0.00040 -0.00040 -3.10258 D6 -1.19470 -0.00002 0.00000 -0.00013 -0.00013 -1.19483 D7 0.31540 -0.00001 0.00000 0.00022 0.00022 0.31562 D8 2.87060 0.00001 0.00000 0.00059 0.00059 2.87119 D9 -1.59241 0.00000 0.00000 0.00025 0.00025 -1.59215 D10 3.10230 0.00001 0.00000 0.00054 0.00054 3.10284 D11 -0.62569 0.00003 0.00000 0.00091 0.00091 -0.62478 D12 1.19449 0.00002 0.00000 0.00057 0.00057 1.19507 D13 0.95974 -0.00004 0.00000 -0.00048 -0.00048 0.95926 D14 -1.15836 -0.00001 0.00000 -0.00024 -0.00024 -1.15860 D15 3.10464 -0.00002 0.00000 -0.00027 -0.00027 3.10438 D16 -1.15836 -0.00001 0.00000 -0.00024 -0.00024 -1.15860 D17 3.00673 0.00001 0.00000 -0.00001 -0.00001 3.00672 D18 0.98654 0.00001 0.00000 -0.00003 -0.00003 0.98651 D19 3.10464 -0.00002 0.00000 -0.00027 -0.00027 3.10438 D20 0.98654 0.00001 0.00000 -0.00003 -0.00003 0.98651 D21 -1.03364 0.00000 0.00000 -0.00005 -0.00005 -1.03369 D22 -0.95935 0.00003 0.00000 -0.00032 -0.00032 -0.95967 D23 -3.10422 0.00001 0.00000 -0.00058 -0.00058 -3.10480 D24 1.15874 0.00001 0.00000 -0.00060 -0.00060 1.15814 D25 -3.10422 0.00001 0.00000 -0.00058 -0.00058 -3.10480 D26 1.03409 -0.00001 0.00000 -0.00084 -0.00084 1.03324 D27 -0.98614 -0.00001 0.00000 -0.00086 -0.00086 -0.98700 D28 1.15874 0.00001 0.00000 -0.00060 -0.00060 1.15814 D29 -0.98614 -0.00001 0.00000 -0.00086 -0.00086 -0.98700 D30 -3.00636 0.00000 0.00000 -0.00089 -0.00089 -3.00725 D31 1.59222 0.00000 0.00000 0.00016 0.00016 1.59238 D32 -2.87100 0.00000 0.00000 0.00002 0.00002 -2.87098 D33 -0.31527 -0.00001 0.00000 -0.00010 -0.00010 -0.31537 D34 -1.19470 -0.00002 0.00000 -0.00013 -0.00013 -1.19483 D35 0.62527 -0.00002 0.00000 -0.00027 -0.00027 0.62500 D36 -3.10219 -0.00003 0.00000 -0.00039 -0.00039 -3.10258 D37 -1.59241 0.00000 0.00000 0.00025 0.00025 -1.59215 D38 0.31540 -0.00001 0.00000 0.00022 0.00022 0.31562 D39 2.87060 0.00001 0.00000 0.00059 0.00059 2.87119 D40 1.19450 0.00002 0.00000 0.00057 0.00057 1.19506 D41 3.10230 0.00001 0.00000 0.00054 0.00054 3.10284 D42 -0.62569 0.00003 0.00000 0.00091 0.00091 -0.62478 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.986799D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0207 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,13) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,15) 1.076 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1922 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1963 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4913 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8841 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0039 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8628 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8206 -DE/DX = 0.0 ! ! A8 A(4,3,11) 96.4312 -DE/DX = 0.0 ! ! A9 A(7,3,11) 100.5495 -DE/DX = 0.0 ! ! A10 A(1,5,6) 118.9968 -DE/DX = 0.0 ! ! A11 A(1,5,8) 118.8804 -DE/DX = 0.0 ! ! A12 A(1,5,13) 101.8587 -DE/DX = 0.0 ! ! A13 A(6,5,8) 113.8153 -DE/DX = 0.0 ! ! A14 A(6,5,13) 100.5694 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4449 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1922 -DE/DX = 0.0 ! ! A17 A(10,9,13) 118.1963 -DE/DX = 0.0 ! ! A18 A(11,9,13) 120.4914 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8626 -DE/DX = 0.0 ! ! A20 A(3,11,12) 96.4315 -DE/DX = 0.0 ! ! A21 A(3,11,15) 100.5499 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8841 -DE/DX = 0.0 ! ! A23 A(9,11,15) 119.0038 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.8205 -DE/DX = 0.0 ! ! A25 A(5,13,9) 101.8587 -DE/DX = 0.0 ! ! A26 A(5,13,14) 100.5693 -DE/DX = 0.0 ! ! A27 A(5,13,16) 96.445 -DE/DX = 0.0 ! ! A28 A(9,13,14) 118.9967 -DE/DX = 0.0 ! ! A29 A(9,13,16) 118.8805 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.8154 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4966 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0635 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2272 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 35.825 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -177.7419 -DE/DX = 0.0 ! ! D6 D(5,1,3,11) -68.4512 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 18.0711 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) 164.4731 -DE/DX = 0.0 ! ! D9 D(2,1,5,13) -91.2382 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) 177.7487 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) -35.8493 -DE/DX = 0.0 ! ! D12 D(3,1,5,13) 68.4394 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9888 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -66.3692 -DE/DX = 0.0 ! ! D15 D(1,3,11,15) 177.8829 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -66.3693 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 172.2727 -DE/DX = 0.0 ! ! D18 D(4,3,11,15) 56.5248 -DE/DX = 0.0 ! ! D19 D(7,3,11,9) 177.8829 -DE/DX = 0.0 ! ! D20 D(7,3,11,12) 56.5249 -DE/DX = 0.0 ! ! D21 D(7,3,11,15) -59.2231 -DE/DX = 0.0 ! ! D22 D(1,5,13,9) -54.9666 -DE/DX = 0.0 ! ! D23 D(1,5,13,14) -177.8589 -DE/DX = 0.0 ! ! D24 D(1,5,13,16) 66.3908 -DE/DX = 0.0 ! ! D25 D(6,5,13,9) -177.8589 -DE/DX = 0.0 ! ! D26 D(6,5,13,14) 59.2488 -DE/DX = 0.0 ! ! D27 D(6,5,13,16) -56.5015 -DE/DX = 0.0 ! ! D28 D(8,5,13,9) 66.3908 -DE/DX = 0.0 ! ! D29 D(8,5,13,14) -56.5015 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -172.2518 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2273 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4963 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -18.0637 -DE/DX = 0.0 ! ! D34 D(13,9,11,3) -68.4512 -DE/DX = 0.0 ! ! D35 D(13,9,11,12) 35.8252 -DE/DX = 0.0 ! ! D36 D(13,9,11,15) -177.7422 -DE/DX = 0.0 ! ! D37 D(10,9,13,5) -91.2382 -DE/DX = 0.0 ! ! D38 D(10,9,13,14) 18.071 -DE/DX = 0.0 ! ! D39 D(10,9,13,16) 164.473 -DE/DX = 0.0 ! ! D40 D(11,9,13,5) 68.4395 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.7486 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -35.8493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405237 -0.002596 -0.313687 2 1 0 1.771417 -0.003079 -1.325327 3 6 0 0.985430 1.204062 0.231728 4 1 0 0.858365 1.276183 1.295980 5 6 0 0.981409 -1.208015 0.231557 6 1 0 1.291767 -2.128016 -0.232149 7 1 0 1.298672 2.123158 -0.231789 8 1 0 0.854502 -1.279946 1.295875 9 6 0 -1.405073 0.002305 0.313635 10 1 0 -1.771253 0.003047 1.325275 11 6 0 -0.981049 1.207518 -0.231713 12 1 0 -0.853737 1.279254 -1.295962 13 6 0 -0.985467 -1.204559 -0.231675 14 1 0 -1.299042 -2.123494 0.231982 15 1 0 -1.291078 2.127678 0.231853 16 1 0 -0.858813 -1.276876 -1.295997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389151 2.121176 0.000000 4 H 2.127293 3.056375 1.074234 0.000000 5 C 1.389228 2.121290 2.412080 2.705435 0.000000 6 H 2.130008 2.437306 3.378131 3.756540 1.075987 7 H 2.129998 2.437252 1.075967 1.801475 3.378173 8 H 2.127351 3.056439 2.705521 2.556132 1.074268 9 C 2.879479 3.574397 2.676833 2.776855 2.677108 10 H 3.574397 4.424504 3.199622 2.921750 3.200006 11 C 2.676837 3.199625 2.020353 2.392071 3.146531 12 H 2.776863 2.921759 2.392076 3.106359 3.447837 13 C 2.677108 3.200006 3.146528 3.447830 2.020692 14 H 3.479812 4.043401 4.036266 4.164650 2.457348 15 H 3.479338 4.042748 2.456737 2.545096 4.036216 16 H 2.777525 2.922590 3.448222 4.023078 2.392609 6 7 8 9 10 6 H 0.000000 7 H 4.251179 0.000000 8 H 1.801466 3.756615 0.000000 9 C 3.479813 3.479331 2.777524 0.000000 10 H 4.043401 4.042741 2.922588 1.075873 0.000000 11 C 4.036271 2.456730 3.448224 1.389151 2.121175 12 H 4.164658 2.545094 4.023084 2.127293 3.056374 13 C 2.457350 4.036210 2.392609 1.389228 2.121289 14 H 2.632058 4.999726 2.545819 2.130007 2.437304 15 H 4.999732 2.630930 4.165039 2.129998 2.437251 16 H 2.545822 4.165035 3.106969 2.127350 3.056439 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412082 2.705437 0.000000 14 H 3.378132 3.756542 1.075987 0.000000 15 H 1.075967 1.801474 3.378174 4.251179 0.000000 16 H 2.705523 2.556135 1.074268 1.801467 3.756616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412728 -0.000096 0.277580 2 1 0 1.804691 -0.000234 1.279512 3 6 0 0.976960 -1.206024 -0.256820 4 1 0 0.822560 -1.277948 -1.317465 5 6 0 0.977212 1.206056 -0.256720 6 1 0 1.300968 2.125519 0.198821 7 1 0 1.300341 -2.125660 0.198590 8 1 0 0.823223 1.278183 -1.317445 9 6 0 -1.412727 -0.000039 -0.277580 10 1 0 -1.804690 -0.000160 -1.279512 11 6 0 -0.977011 -1.205986 0.256820 12 1 0 -0.822618 -1.277919 1.317465 13 6 0 -0.977162 1.206095 0.256721 14 1 0 -1.300879 2.125571 -0.198821 15 1 0 -1.300435 -2.125608 -0.198591 16 1 0 -0.823170 1.278216 1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914937 4.0330591 2.4716103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16998 -11.16990 -11.16969 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03230 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65472 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50796 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28000 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34111 0.37757 0.38026 Alpha virt. eigenvalues -- 0.38459 0.38822 0.41872 0.53028 0.53985 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88003 0.88846 0.89370 Alpha virt. eigenvalues -- 0.93594 0.97946 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07499 1.09169 1.12129 1.14693 1.20030 Alpha virt. eigenvalues -- 1.26121 1.28957 1.29577 1.31546 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38371 1.40626 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45969 1.48842 1.61269 1.62726 1.67703 Alpha virt. eigenvalues -- 1.77727 1.95842 2.00043 2.28256 2.30792 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303704 0.407705 0.438402 -0.049718 0.438447 -0.044507 2 H 0.407705 0.468709 -0.042386 0.002274 -0.042363 -0.002381 3 C 0.438402 -0.042386 5.373303 0.397093 -0.112931 0.003390 4 H -0.049718 0.002274 0.397093 0.474361 0.000555 -0.000042 5 C 0.438447 -0.042363 -0.112931 0.000555 5.372981 0.387640 6 H -0.044507 -0.002381 0.003390 -0.000042 0.387640 0.471827 7 H -0.044499 -0.002380 0.387646 -0.024071 0.003389 -0.000062 8 H -0.049724 0.002274 0.000553 0.001854 0.397082 -0.024083 9 C -0.052585 0.000009 -0.055800 -0.006389 -0.055747 0.001082 10 H 0.000009 0.000004 0.000216 0.000398 0.000217 -0.000016 11 C -0.055799 0.000216 0.093325 -0.021014 -0.018475 0.000187 12 H -0.006389 0.000398 -0.021013 0.000960 0.000461 -0.000011 13 C -0.055747 0.000217 -0.018475 0.000461 0.093399 -0.010548 14 H 0.001082 -0.000016 0.000187 -0.000011 -0.010548 -0.000291 15 H 0.001084 -0.000016 -0.010571 -0.000564 0.000187 0.000000 16 H -0.006379 0.000396 0.000460 -0.000005 -0.020980 -0.000562 7 8 9 10 11 12 1 C -0.044499 -0.049724 -0.052585 0.000009 -0.055799 -0.006389 2 H -0.002380 0.002274 0.000009 0.000004 0.000216 0.000398 3 C 0.387646 0.000553 -0.055800 0.000216 0.093325 -0.021013 4 H -0.024071 0.001854 -0.006389 0.000398 -0.021014 0.000960 5 C 0.003389 0.397082 -0.055747 0.000217 -0.018475 0.000461 6 H -0.000062 -0.024083 0.001082 -0.000016 0.000187 -0.000011 7 H 0.471787 -0.000042 0.001084 -0.000016 -0.010571 -0.000564 8 H -0.000042 0.474393 -0.006379 0.000396 0.000460 -0.000005 9 C 0.001084 -0.006379 5.303704 0.407705 0.438402 -0.049718 10 H -0.000016 0.000396 0.407705 0.468710 -0.042386 0.002274 11 C -0.010571 0.000460 0.438402 -0.042386 5.373304 0.397093 12 H -0.000564 -0.000005 -0.049718 0.002274 0.397093 0.474361 13 C 0.000187 -0.020980 0.438447 -0.042363 -0.112931 0.000555 14 H 0.000000 -0.000562 -0.044507 -0.002381 0.003390 -0.000042 15 H -0.000292 -0.000011 -0.044499 -0.002380 0.387646 -0.024071 16 H -0.000011 0.000957 -0.049724 0.002274 0.000553 0.001854 13 14 15 16 1 C -0.055747 0.001082 0.001084 -0.006379 2 H 0.000217 -0.000016 -0.000016 0.000396 3 C -0.018475 0.000187 -0.010571 0.000460 4 H 0.000461 -0.000011 -0.000564 -0.000005 5 C 0.093399 -0.010548 0.000187 -0.020980 6 H -0.010548 -0.000291 0.000000 -0.000562 7 H 0.000187 0.000000 -0.000292 -0.000011 8 H -0.020980 -0.000562 -0.000011 0.000957 9 C 0.438447 -0.044507 -0.044499 -0.049724 10 H -0.042363 -0.002381 -0.002380 0.002274 11 C -0.112931 0.003390 0.387646 0.000553 12 H 0.000555 -0.000042 -0.024071 0.001854 13 C 5.372982 0.387640 0.003389 0.397083 14 H 0.387640 0.471827 -0.000062 -0.024083 15 H 0.003389 -0.000062 0.471787 -0.000042 16 H 0.397083 -0.024083 -0.000042 0.474393 Mulliken charges: 1 1 C -0.225088 2 H 0.207340 3 C -0.433399 4 H 0.223857 5 C -0.433316 6 H 0.218376 7 H 0.218415 8 H 0.223816 9 C -0.225087 10 H 0.207340 11 C -0.433399 12 H 0.223856 13 C -0.433317 14 H 0.218376 15 H 0.218414 16 H 0.223816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017748 3 C 0.008872 5 C 0.008876 9 C -0.017747 11 C 0.008871 13 C 0.008875 Electronic spatial extent (au): = 569.8894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6445 ZZ= -36.8754 XY= 0.0002 XZ= 2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3201 ZZ= 2.0892 XY= 0.0002 XZ= 2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0040 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6977 YYYY= -308.1939 ZZZZ= -86.4914 XXXY= 0.0013 XXXZ= 13.2465 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 2.6546 ZZZY= -0.0001 XXYY= -111.4955 XXZZ= -73.4678 YYZZ= -68.8117 XXYZ= -0.0001 YYXZ= 4.0257 ZZXY= 0.0001 N-N= 2.317615443110D+02 E-N=-1.001864463483D+03 KE= 2.312274355963D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|SHP13|21-Oct-2015|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.4052367703,-0.0025958763,-0. 3136873421|H,1.771416722,-0.0030789171,-1.3253272257|C,0.9854300689,1. 2040622619,0.2317279316|H,0.8583653318,1.2761833581,1.2959799992|C,0.9 814088216,-1.2080147241,0.2315566832|H,1.2917671438,-2.128016076,-0.23 21490146|H,1.2986723205,2.1231577938,-0.2317885323|H,0.8545018327,-1.2 799455928,1.2958747699|C,-1.4050733855,0.0023051283,0.3136349641|H,-1. 771252793,0.0030474541,1.3252749163|C,-0.9810485912,1.2075184621,-0.23 1713325|H,-0.853737158,1.2792542791,-1.29596217|C,-0.9854672475,-1.204 5593246,-0.2316751245|H,-1.2990424245,-2.1234939727,0.2319815517|H,-1. 2910780411,2.1276776217,0.2318533848|H,-0.8588133806,-1.2768759556,-1. 2959971066||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2. 438e-009|RMSF=3.806e-005|Dipole=-0.0000023,0.0002236,0.0000003|Quadrup ole=-4.0950767,2.4683574,1.6267194,0.0115083,-1.3618701,0.0024006|PG=C 01 [X(C6H10)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 18:11:45 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4052367703,-0.0025958763,-0.3136873421 H,0,1.771416722,-0.0030789171,-1.3253272257 C,0,0.9854300689,1.2040622619,0.2317279316 H,0,0.8583653318,1.2761833581,1.2959799992 C,0,0.9814088216,-1.2080147241,0.2315566832 H,0,1.2917671438,-2.128016076,-0.2321490146 H,0,1.2986723205,2.1231577938,-0.2317885323 H,0,0.8545018327,-1.2799455928,1.2958747699 C,0,-1.4050733855,0.0023051283,0.3136349641 H,0,-1.771252793,0.0030474541,1.3252749163 C,0,-0.9810485912,1.2075184621,-0.231713325 H,0,-0.853737158,1.2792542791,-1.29596217 C,0,-0.9854672475,-1.2045593246,-0.2316751245 H,0,-1.2990424245,-2.1234939727,0.2319815517 H,0,-1.2910780411,2.1276776217,0.2318533848 H,0,-0.8588133806,-1.2768759556,-1.2959971066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1922 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1963 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4913 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8841 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0039 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8628 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 113.8206 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 96.4312 calculate D2E/DX2 analytically ! ! A9 A(7,3,11) 100.5495 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 118.9968 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 118.8804 calculate D2E/DX2 analytically ! ! A12 A(1,5,13) 101.8587 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 113.8153 calculate D2E/DX2 analytically ! ! A14 A(6,5,13) 100.5694 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 96.4449 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1922 calculate D2E/DX2 analytically ! ! A17 A(10,9,13) 118.1963 calculate D2E/DX2 analytically ! ! A18 A(11,9,13) 120.4914 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8626 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 96.4315 calculate D2E/DX2 analytically ! ! A21 A(3,11,15) 100.5499 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8841 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 119.0038 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.8205 calculate D2E/DX2 analytically ! ! A25 A(5,13,9) 101.8587 calculate D2E/DX2 analytically ! ! A26 A(5,13,14) 100.5693 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 96.445 calculate D2E/DX2 analytically ! ! A28 A(9,13,14) 118.9967 calculate D2E/DX2 analytically ! ! A29 A(9,13,16) 118.8805 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.8154 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4966 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -18.0635 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2272 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 35.825 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) -177.7419 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,11) -68.4512 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 18.0711 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) 164.4731 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,13) -91.2382 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) 177.7487 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,8) -35.8493 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,13) 68.4394 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9888 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -66.3692 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,15) 177.8829 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -66.3693 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 172.2727 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,15) 56.5248 calculate D2E/DX2 analytically ! ! D19 D(7,3,11,9) 177.8829 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,12) 56.5249 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,15) -59.2231 calculate D2E/DX2 analytically ! ! D22 D(1,5,13,9) -54.9666 calculate D2E/DX2 analytically ! ! D23 D(1,5,13,14) -177.8589 calculate D2E/DX2 analytically ! ! D24 D(1,5,13,16) 66.3908 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,9) -177.8589 calculate D2E/DX2 analytically ! ! D26 D(6,5,13,14) 59.2488 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,16) -56.5015 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,9) 66.3908 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,14) -56.5015 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -172.2518 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2273 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4963 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,15) -18.0637 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,3) -68.4512 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,12) 35.8252 calculate D2E/DX2 analytically ! ! D36 D(13,9,11,15) -177.7422 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,5) -91.2382 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,14) 18.071 calculate D2E/DX2 analytically ! ! D39 D(10,9,13,16) 164.473 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,5) 68.4395 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,14) 177.7486 calculate D2E/DX2 analytically ! ! D42 D(11,9,13,16) -35.8493 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405237 -0.002596 -0.313687 2 1 0 1.771417 -0.003079 -1.325327 3 6 0 0.985430 1.204062 0.231728 4 1 0 0.858365 1.276183 1.295980 5 6 0 0.981409 -1.208015 0.231557 6 1 0 1.291767 -2.128016 -0.232149 7 1 0 1.298672 2.123158 -0.231789 8 1 0 0.854502 -1.279946 1.295875 9 6 0 -1.405073 0.002305 0.313635 10 1 0 -1.771253 0.003047 1.325275 11 6 0 -0.981049 1.207518 -0.231713 12 1 0 -0.853737 1.279254 -1.295962 13 6 0 -0.985467 -1.204559 -0.231675 14 1 0 -1.299042 -2.123494 0.231982 15 1 0 -1.291078 2.127678 0.231853 16 1 0 -0.858813 -1.276876 -1.295997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389151 2.121176 0.000000 4 H 2.127293 3.056375 1.074234 0.000000 5 C 1.389228 2.121290 2.412080 2.705435 0.000000 6 H 2.130008 2.437306 3.378131 3.756540 1.075987 7 H 2.129998 2.437252 1.075967 1.801475 3.378173 8 H 2.127351 3.056439 2.705521 2.556132 1.074268 9 C 2.879479 3.574397 2.676833 2.776855 2.677108 10 H 3.574397 4.424504 3.199622 2.921750 3.200006 11 C 2.676837 3.199625 2.020353 2.392071 3.146531 12 H 2.776863 2.921759 2.392076 3.106359 3.447837 13 C 2.677108 3.200006 3.146528 3.447830 2.020692 14 H 3.479812 4.043401 4.036266 4.164650 2.457348 15 H 3.479338 4.042748 2.456737 2.545096 4.036216 16 H 2.777525 2.922590 3.448222 4.023078 2.392609 6 7 8 9 10 6 H 0.000000 7 H 4.251179 0.000000 8 H 1.801466 3.756615 0.000000 9 C 3.479813 3.479331 2.777524 0.000000 10 H 4.043401 4.042741 2.922588 1.075873 0.000000 11 C 4.036271 2.456730 3.448224 1.389151 2.121175 12 H 4.164658 2.545094 4.023084 2.127293 3.056374 13 C 2.457350 4.036210 2.392609 1.389228 2.121289 14 H 2.632058 4.999726 2.545819 2.130007 2.437304 15 H 4.999732 2.630930 4.165039 2.129998 2.437251 16 H 2.545822 4.165035 3.106969 2.127350 3.056439 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412082 2.705437 0.000000 14 H 3.378132 3.756542 1.075987 0.000000 15 H 1.075967 1.801474 3.378174 4.251179 0.000000 16 H 2.705523 2.556135 1.074268 1.801467 3.756616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412728 -0.000096 0.277580 2 1 0 1.804691 -0.000234 1.279512 3 6 0 0.976960 -1.206024 -0.256820 4 1 0 0.822560 -1.277948 -1.317465 5 6 0 0.977212 1.206056 -0.256720 6 1 0 1.300968 2.125519 0.198821 7 1 0 1.300341 -2.125660 0.198590 8 1 0 0.823223 1.278183 -1.317445 9 6 0 -1.412727 -0.000039 -0.277580 10 1 0 -1.804690 -0.000160 -1.279512 11 6 0 -0.977011 -1.205986 0.256820 12 1 0 -0.822618 -1.277919 1.317465 13 6 0 -0.977162 1.206095 0.256721 14 1 0 -1.300879 2.125571 -0.198821 15 1 0 -1.300435 -2.125608 -0.198591 16 1 0 -0.823170 1.278216 1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914937 4.0330591 2.4716103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7615443110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 1\TS\TS_bond)_freeze_derivative_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322321 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-10 5.52D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-11 1.68D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-12 4.67D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.59D-14 8.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 300 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16998 -11.16990 -11.16969 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03230 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65472 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50796 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28000 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34111 0.37757 0.38026 Alpha virt. eigenvalues -- 0.38459 0.38822 0.41872 0.53028 0.53985 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88003 0.88846 0.89370 Alpha virt. eigenvalues -- 0.93594 0.97946 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07499 1.09169 1.12129 1.14693 1.20030 Alpha virt. eigenvalues -- 1.26121 1.28957 1.29577 1.31546 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38371 1.40626 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45969 1.48842 1.61269 1.62726 1.67703 Alpha virt. eigenvalues -- 1.77727 1.95842 2.00043 2.28256 2.30792 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303704 0.407705 0.438402 -0.049718 0.438447 -0.044507 2 H 0.407705 0.468709 -0.042386 0.002274 -0.042363 -0.002381 3 C 0.438402 -0.042386 5.373303 0.397093 -0.112931 0.003390 4 H -0.049718 0.002274 0.397093 0.474361 0.000555 -0.000042 5 C 0.438447 -0.042363 -0.112931 0.000555 5.372981 0.387640 6 H -0.044507 -0.002381 0.003390 -0.000042 0.387640 0.471827 7 H -0.044499 -0.002380 0.387646 -0.024071 0.003389 -0.000062 8 H -0.049724 0.002274 0.000553 0.001854 0.397082 -0.024083 9 C -0.052585 0.000009 -0.055800 -0.006389 -0.055747 0.001082 10 H 0.000009 0.000004 0.000216 0.000398 0.000217 -0.000016 11 C -0.055799 0.000216 0.093325 -0.021014 -0.018475 0.000187 12 H -0.006389 0.000398 -0.021013 0.000960 0.000461 -0.000011 13 C -0.055747 0.000217 -0.018475 0.000461 0.093399 -0.010548 14 H 0.001082 -0.000016 0.000187 -0.000011 -0.010548 -0.000291 15 H 0.001084 -0.000016 -0.010571 -0.000564 0.000187 0.000000 16 H -0.006379 0.000396 0.000460 -0.000005 -0.020980 -0.000562 7 8 9 10 11 12 1 C -0.044499 -0.049724 -0.052585 0.000009 -0.055799 -0.006389 2 H -0.002380 0.002274 0.000009 0.000004 0.000216 0.000398 3 C 0.387646 0.000553 -0.055800 0.000216 0.093325 -0.021013 4 H -0.024071 0.001854 -0.006389 0.000398 -0.021014 0.000960 5 C 0.003389 0.397082 -0.055747 0.000217 -0.018475 0.000461 6 H -0.000062 -0.024083 0.001082 -0.000016 0.000187 -0.000011 7 H 0.471787 -0.000042 0.001084 -0.000016 -0.010571 -0.000564 8 H -0.000042 0.474393 -0.006379 0.000396 0.000460 -0.000005 9 C 0.001084 -0.006379 5.303704 0.407705 0.438402 -0.049718 10 H -0.000016 0.000396 0.407705 0.468710 -0.042386 0.002274 11 C -0.010571 0.000460 0.438402 -0.042386 5.373304 0.397093 12 H -0.000564 -0.000005 -0.049718 0.002274 0.397093 0.474361 13 C 0.000187 -0.020980 0.438447 -0.042363 -0.112931 0.000555 14 H 0.000000 -0.000562 -0.044507 -0.002381 0.003390 -0.000042 15 H -0.000292 -0.000011 -0.044499 -0.002380 0.387646 -0.024071 16 H -0.000011 0.000957 -0.049724 0.002274 0.000553 0.001854 13 14 15 16 1 C -0.055747 0.001082 0.001084 -0.006379 2 H 0.000217 -0.000016 -0.000016 0.000396 3 C -0.018475 0.000187 -0.010571 0.000460 4 H 0.000461 -0.000011 -0.000564 -0.000005 5 C 0.093399 -0.010548 0.000187 -0.020980 6 H -0.010548 -0.000291 0.000000 -0.000562 7 H 0.000187 0.000000 -0.000292 -0.000011 8 H -0.020980 -0.000562 -0.000011 0.000957 9 C 0.438447 -0.044507 -0.044499 -0.049724 10 H -0.042363 -0.002381 -0.002380 0.002274 11 C -0.112931 0.003390 0.387646 0.000553 12 H 0.000555 -0.000042 -0.024071 0.001854 13 C 5.372982 0.387640 0.003389 0.397083 14 H 0.387640 0.471827 -0.000062 -0.024083 15 H 0.003389 -0.000062 0.471787 -0.000042 16 H 0.397083 -0.024083 -0.000042 0.474393 Mulliken charges: 1 1 C -0.225088 2 H 0.207340 3 C -0.433399 4 H 0.223857 5 C -0.433316 6 H 0.218376 7 H 0.218415 8 H 0.223816 9 C -0.225087 10 H 0.207340 11 C -0.433399 12 H 0.223856 13 C -0.433317 14 H 0.218376 15 H 0.218414 16 H 0.223816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017748 3 C 0.008872 5 C 0.008876 9 C -0.017747 11 C 0.008871 13 C 0.008875 APT charges: 1 1 C -0.212373 2 H 0.027468 3 C 0.084160 4 H -0.009685 5 C 0.084241 6 H 0.017935 7 H 0.017974 8 H -0.009719 9 C -0.212371 10 H 0.027468 11 C 0.084161 12 H -0.009685 13 C 0.084237 14 H 0.017936 15 H 0.017973 16 H -0.009719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184905 3 C 0.092449 5 C 0.092457 9 C -0.184904 11 C 0.092449 13 C 0.092454 Electronic spatial extent (au): = 569.8894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6445 ZZ= -36.8754 XY= 0.0002 XZ= 2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3201 ZZ= 2.0892 XY= 0.0002 XZ= 2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0040 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6977 YYYY= -308.1939 ZZZZ= -86.4914 XXXY= 0.0013 XXXZ= 13.2465 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 2.6546 ZZZY= -0.0001 XXYY= -111.4955 XXZZ= -73.4678 YYZZ= -68.8117 XXYZ= -0.0001 YYXZ= 4.0257 ZZXY= 0.0001 N-N= 2.317615443110D+02 E-N=-1.001864463485D+03 KE= 2.312274355979D+02 Exact polarizability: 64.166 0.000 70.933 5.803 0.000 49.762 Approx polarizability: 63.874 0.000 69.182 7.398 0.000 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7623 -8.4152 -5.4152 -0.0001 0.0002 0.0005 Low frequencies --- 5.2906 209.3548 395.9172 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0432419 2.5570814 0.4522609 Diagonal vibrational hyperpolarizability: -0.0000968 -0.0009030 -0.0000784 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7623 209.3548 395.9172 Red. masses -- 9.8839 2.2189 6.7650 Frc consts -- 3.8943 0.0573 0.6248 IR Inten -- 5.8573 1.5739 0.0000 Raman Activ -- 0.0000 0.0000 16.8969 Depolar (P) -- 0.6080 0.7488 0.3834 Depolar (U) -- 0.7562 0.8563 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1980 422.0522 497.0461 Red. masses -- 4.3756 1.9985 1.8037 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0004 6.3707 0.0000 Raman Activ -- 17.2207 0.0011 3.8784 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0740 574.6967 876.2340 Red. masses -- 1.5776 2.6388 1.6027 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2901 0.0000 171.6169 Raman Activ -- 0.0000 36.2084 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6968 905.3281 909.6262 Red. masses -- 1.3909 1.1814 1.1448 Frc consts -- 0.6298 0.5705 0.5581 IR Inten -- 0.0000 30.1762 0.0006 Raman Activ -- 9.7669 0.0000 0.7397 Depolar (P) -- 0.7221 0.5675 0.7500 Depolar (U) -- 0.8386 0.7241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 4 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 5 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 6 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 12 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 15 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1205 1087.3872 1097.2462 Red. masses -- 1.2973 1.9456 1.2726 Frc consts -- 0.7939 1.3554 0.9027 IR Inten -- 3.4934 0.0000 38.5303 Raman Activ -- 0.0000 36.3785 0.0001 Depolar (P) -- 0.2869 0.1284 0.7500 Depolar (U) -- 0.4459 0.2275 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 5 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 8 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 15 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5003 1135.5168 1137.3145 Red. masses -- 1.0524 1.7032 1.0261 Frc consts -- 0.7606 1.2939 0.7820 IR Inten -- 0.0007 4.2512 2.7671 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0740 Depolar (U) -- 0.8571 0.8571 0.1378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 4 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 5 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 7 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 12 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 15 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1165.0323 1221.9723 1247.3811 Red. masses -- 1.2574 1.1711 1.2330 Frc consts -- 1.0055 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9553 12.6161 7.7187 Depolar (P) -- 0.6644 0.0860 0.7500 Depolar (U) -- 0.7984 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 -0.19 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 0.16 0.00 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 5 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 6 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 7 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 0.19 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 -0.16 0.00 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 13 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 14 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 15 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 16 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1801 1367.9814 1391.6130 Red. masses -- 1.3423 1.4590 1.8721 Frc consts -- 1.2699 1.6086 2.1360 IR Inten -- 6.1943 2.9308 0.0000 Raman Activ -- 0.0001 0.0001 23.8930 Depolar (P) -- 0.7500 0.3095 0.2107 Depolar (U) -- 0.8571 0.4727 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9865 1414.4965 1575.3519 Red. masses -- 1.3652 1.9613 1.4005 Frc consts -- 1.6036 2.3121 2.0478 IR Inten -- 0.0008 1.1732 4.9166 Raman Activ -- 26.0793 0.0175 0.0000 Depolar (P) -- 0.7500 0.7500 0.7067 Depolar (U) -- 0.8571 0.8571 0.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 5 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 6 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 12 1 0.07 -0.19 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 13 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 14 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0462 1677.8073 1679.5173 Red. masses -- 1.2436 1.4331 1.2234 Frc consts -- 1.8899 2.3769 2.0332 IR Inten -- 0.0000 0.1987 11.5050 Raman Activ -- 18.3146 0.0000 0.0000 Depolar (P) -- 0.7500 0.4957 0.7500 Depolar (U) -- 0.8571 0.6628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 14 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7650 1732.2118 3299.1871 Red. masses -- 1.2188 2.5206 1.0604 Frc consts -- 2.0285 4.4561 6.8005 IR Inten -- 0.0000 0.0000 18.3675 Raman Activ -- 18.7685 3.3304 1.7101 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.19 5 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 6 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.13 0.37 0.19 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.09 -0.25 0.13 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 12 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.03 0.01 -0.19 13 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 -0.01 0.03 0.01 14 1 0.06 0.15 0.33 0.03 0.02 0.22 0.13 -0.37 0.19 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.09 0.25 0.13 16 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 34 35 36 A A A Frequencies -- 3299.7365 3303.9614 3306.0807 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7932 6.8403 6.8076 IR Inten -- 0.6612 0.0856 42.0634 Raman Activ -- 46.8087 147.0945 0.2593 Depolar (P) -- 0.7500 0.2740 0.3952 Depolar (U) -- 0.8571 0.4302 0.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.05 0.14 0.00 0.36 -0.01 0.00 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.06 0.02 0.36 0.04 0.01 0.21 -0.06 -0.02 -0.34 5 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.09 0.25 0.13 -0.11 -0.31 -0.16 -0.10 -0.30 -0.16 7 1 -0.13 0.37 -0.20 -0.10 0.28 -0.14 0.11 -0.32 0.17 8 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -0.01 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.05 -0.14 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.06 -0.02 0.36 -0.04 0.01 -0.21 0.06 -0.02 0.34 13 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.09 -0.25 0.13 0.11 -0.31 0.16 0.10 -0.30 0.16 15 1 -0.13 -0.37 -0.20 0.10 0.28 0.14 -0.11 -0.32 -0.17 16 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 37 38 39 A A A Frequencies -- 3316.6948 3319.3089 3372.4843 Red. masses -- 1.0877 1.0834 1.1146 Frc consts -- 7.0494 7.0331 7.4693 IR Inten -- 26.6262 0.0016 6.3185 Raman Activ -- 0.0008 321.5473 0.0764 Depolar (P) -- 0.7472 0.1399 0.6132 Depolar (U) -- 0.8553 0.2455 0.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.27 -0.06 -0.03 -0.35 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.30 0.14 7 1 0.02 -0.08 0.04 0.04 -0.13 0.06 -0.10 0.28 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.37 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.27 0.06 -0.03 0.35 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 15 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.10 0.28 0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.1128 3378.4673 3382.9850 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0034 0.0420 43.1914 Raman Activ -- 124.9824 93.3039 0.0863 Depolar (P) -- 0.6426 0.7500 0.7500 Depolar (U) -- 0.7824 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.06 0.03 0.36 0.05 0.03 0.36 -0.06 -0.03 -0.37 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.09 0.28 0.13 -0.10 -0.29 -0.14 -0.09 -0.26 -0.13 7 1 0.10 -0.29 0.14 0.09 -0.27 0.13 -0.09 0.28 -0.13 8 1 0.06 -0.03 0.34 -0.06 0.03 -0.38 -0.05 0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.09 0.28 -0.13 -0.10 0.29 -0.14 -0.09 0.26 -0.13 15 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.28 -0.13 16 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.06189 447.48692 730.18842 X 0.99990 0.00001 0.01383 Y -0.00001 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22036 0.19356 0.11862 Rotational constants (GHZ): 4.59149 4.03306 2.47161 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.1 (Joules/Mol) 95.77369 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.21 569.64 603.13 607.24 715.14 (Kelvin) 759.78 826.86 1260.70 1261.37 1302.56 1308.75 1466.29 1564.51 1578.69 1593.44 1633.75 1636.34 1676.22 1758.14 1794.70 1823.19 1968.22 2002.22 2031.53 2035.14 2266.58 2310.74 2413.99 2416.45 2418.24 2492.26 4746.79 4747.58 4753.66 4756.71 4771.98 4775.74 4852.25 4860.34 4860.85 4867.35 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.848 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.887 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811928D-57 -57.090483 -131.455694 Total V=0 0.129430D+14 13.112036 30.191578 Vib (Bot) 0.216539D-69 -69.664464 -160.408357 Vib (Bot) 1 0.948952D+00 -0.022756 -0.052397 Vib (Bot) 2 0.451527D+00 -0.345316 -0.795119 Vib (Bot) 3 0.419126D+00 -0.377655 -0.869583 Vib (Bot) 4 0.415384D+00 -0.381550 -0.878552 Vib (Bot) 5 0.331526D+00 -0.479483 -1.104050 Vib (Bot) 6 0.303396D+00 -0.517990 -1.192715 Vib (Bot) 7 0.266559D+00 -0.574206 -1.322159 Vib (V=0) 0.345187D+01 0.538054 1.238915 Vib (V=0) 1 0.157262D+01 0.196623 0.452742 Vib (V=0) 2 0.117370D+01 0.069559 0.160164 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115003D+01 0.060711 0.139791 Vib (V=0) 5 0.109992D+01 0.041363 0.095241 Vib (V=0) 6 0.108485D+01 0.035370 0.081442 Vib (V=0) 7 0.106662D+01 0.028008 0.064491 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128288D+06 5.108185 11.762030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054016 -0.000051463 -0.000041165 2 1 -0.000012822 -0.000007012 0.000015463 3 6 -0.000021131 0.000126396 0.000027518 4 1 0.000009355 -0.000008589 0.000003688 5 6 0.000012925 -0.000080821 0.000002576 6 1 -0.000005342 -0.000018045 0.000007873 7 1 0.000024757 0.000024592 0.000011733 8 1 -0.000024666 0.000015556 -0.000023638 9 6 0.000053414 -0.000051026 0.000041304 10 1 0.000012837 -0.000007044 -0.000015416 11 6 0.000020797 0.000125269 -0.000027812 12 1 -0.000008935 -0.000008651 -0.000003566 13 6 -0.000012967 -0.000081141 -0.000002647 14 1 0.000005168 -0.000018055 -0.000007984 15 1 -0.000024131 0.000024614 -0.000011491 16 1 0.000024756 0.000015421 0.000023565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126396 RMS 0.000038062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126611 RMS 0.000028197 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07441 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02073 0.02900 0.03079 0.04510 0.04662 Eigenvalues --- 0.04987 0.05231 0.06164 0.06299 0.06412 Eigenvalues --- 0.06668 0.06716 0.06841 0.07153 0.08322 Eigenvalues --- 0.08364 0.08704 0.10408 0.12712 0.13930 Eigenvalues --- 0.16254 0.17257 0.18089 0.36670 0.38829 Eigenvalues --- 0.38923 0.39060 0.39135 0.39257 0.39263 Eigenvalues --- 0.39639 0.39716 0.39820 0.39826 0.47183 Eigenvalues --- 0.51497 0.54429 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R12 R11 1 0.55180 -0.55155 -0.14743 -0.14743 0.14738 R2 D5 D36 D41 D10 1 0.14738 -0.11270 -0.11270 -0.11258 -0.11258 Angle between quadratic step and forces= 59.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027263 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R2 2.62511 0.00013 0.00000 0.00022 0.00022 2.62534 R3 2.62526 0.00006 0.00000 0.00008 0.00008 2.62534 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R6 3.81791 0.00000 0.00000 0.00015 0.00015 3.81806 R7 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R8 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R9 3.81855 -0.00006 0.00000 -0.00049 -0.00049 3.81806 R10 2.03311 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R11 2.62512 0.00013 0.00000 0.00022 0.00022 2.62534 R12 2.62526 0.00006 0.00000 0.00008 0.00008 2.62534 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R15 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R16 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 A1 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A2 2.06291 -0.00003 0.00000 -0.00009 -0.00009 2.06283 A3 2.10297 0.00005 0.00000 0.00017 0.00017 2.10314 A4 2.07492 -0.00002 0.00000 -0.00018 -0.00018 2.07474 A5 2.07701 0.00002 0.00000 0.00007 0.00007 2.07707 A6 1.77784 -0.00003 0.00000 -0.00022 -0.00022 1.77762 A7 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 A8 1.68304 0.00003 0.00000 0.00012 0.00012 1.68316 A9 1.75492 0.00002 0.00000 0.00036 0.00036 1.75528 A10 2.07689 0.00002 0.00000 0.00019 0.00019 2.07707 A11 2.07486 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A12 1.77777 -0.00001 0.00000 -0.00015 -0.00015 1.77762 A13 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A14 1.75527 -0.00001 0.00000 0.00002 0.00002 1.75528 A15 1.68328 -0.00001 0.00000 -0.00012 -0.00012 1.68316 A16 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A17 2.06291 -0.00003 0.00000 -0.00009 -0.00009 2.06283 A18 2.10297 0.00004 0.00000 0.00017 0.00017 2.10314 A19 1.77784 -0.00003 0.00000 -0.00021 -0.00021 1.77762 A20 1.68305 0.00002 0.00000 0.00011 0.00011 1.68316 A21 1.75493 0.00001 0.00000 0.00036 0.00036 1.75528 A22 2.07492 -0.00002 0.00000 -0.00017 -0.00017 2.07474 A23 2.07701 0.00002 0.00000 0.00007 0.00007 2.07707 A24 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 A25 1.77777 -0.00001 0.00000 -0.00015 -0.00015 1.77762 A26 1.75526 -0.00001 0.00000 0.00002 0.00002 1.75528 A27 1.68328 -0.00001 0.00000 -0.00012 -0.00012 1.68316 A28 2.07689 0.00002 0.00000 0.00019 0.00019 2.07707 A29 2.07486 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A30 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 -2.87101 0.00000 0.00000 -0.00003 -0.00003 -2.87103 D2 -0.31527 -0.00001 0.00000 -0.00030 -0.00030 -0.31556 D3 1.59221 0.00000 0.00000 0.00003 0.00003 1.59224 D4 0.62526 -0.00002 0.00000 -0.00023 -0.00023 0.62503 D5 -3.10218 -0.00003 0.00000 -0.00050 -0.00050 -3.10268 D6 -1.19470 -0.00002 0.00000 -0.00018 -0.00018 -1.19487 D7 0.31540 -0.00001 0.00000 0.00016 0.00016 0.31556 D8 2.87060 0.00001 0.00000 0.00044 0.00044 2.87103 D9 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D10 3.10230 0.00001 0.00000 0.00038 0.00038 3.10268 D11 -0.62569 0.00003 0.00000 0.00066 0.00066 -0.62503 D12 1.19449 0.00002 0.00000 0.00038 0.00038 1.19487 D13 0.95974 -0.00004 0.00000 -0.00024 -0.00024 0.95950 D14 -1.15836 -0.00001 0.00000 -0.00003 -0.00003 -1.15839 D15 3.10464 -0.00002 0.00000 -0.00011 -0.00011 3.10453 D16 -1.15836 -0.00001 0.00000 -0.00003 -0.00003 -1.15839 D17 3.00673 0.00001 0.00000 0.00017 0.00017 3.00690 D18 0.98654 0.00001 0.00000 0.00010 0.00010 0.98664 D19 3.10464 -0.00002 0.00000 -0.00011 -0.00011 3.10453 D20 0.98654 0.00001 0.00000 0.00010 0.00010 0.98664 D21 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D22 -0.95935 0.00003 0.00000 -0.00015 -0.00015 -0.95950 D23 -3.10422 0.00001 0.00000 -0.00031 -0.00031 -3.10453 D24 1.15874 0.00001 0.00000 -0.00035 -0.00035 1.15839 D25 -3.10422 0.00001 0.00000 -0.00031 -0.00031 -3.10453 D26 1.03409 -0.00001 0.00000 -0.00047 -0.00047 1.03362 D27 -0.98614 -0.00001 0.00000 -0.00050 -0.00050 -0.98664 D28 1.15874 0.00001 0.00000 -0.00034 -0.00034 1.15839 D29 -0.98614 -0.00001 0.00000 -0.00050 -0.00050 -0.98664 D30 -3.00636 0.00000 0.00000 -0.00054 -0.00054 -3.00690 D31 1.59222 0.00000 0.00000 0.00003 0.00003 1.59224 D32 -2.87100 0.00000 0.00000 -0.00003 -0.00003 -2.87103 D33 -0.31527 -0.00001 0.00000 -0.00029 -0.00029 -0.31556 D34 -1.19470 -0.00002 0.00000 -0.00018 -0.00018 -1.19487 D35 0.62527 -0.00002 0.00000 -0.00024 -0.00024 0.62503 D36 -3.10219 -0.00003 0.00000 -0.00050 -0.00050 -3.10268 D37 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D38 0.31540 -0.00001 0.00000 0.00017 0.00017 0.31556 D39 2.87060 0.00001 0.00000 0.00044 0.00044 2.87103 D40 1.19450 0.00002 0.00000 0.00038 0.00038 1.19487 D41 3.10230 0.00001 0.00000 0.00038 0.00038 3.10268 D42 -0.62569 0.00003 0.00000 0.00066 0.00066 -0.62503 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.562707D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(5,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0207 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,13) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,15) 1.076 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1922 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1963 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4913 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8841 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0039 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8628 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8206 -DE/DX = 0.0 ! ! A8 A(4,3,11) 96.4312 -DE/DX = 0.0 ! ! A9 A(7,3,11) 100.5495 -DE/DX = 0.0 ! ! A10 A(1,5,6) 118.9968 -DE/DX = 0.0 ! ! A11 A(1,5,8) 118.8804 -DE/DX = 0.0 ! ! A12 A(1,5,13) 101.8587 -DE/DX = 0.0 ! ! A13 A(6,5,8) 113.8153 -DE/DX = 0.0 ! ! A14 A(6,5,13) 100.5694 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4449 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1922 -DE/DX = 0.0 ! ! A17 A(10,9,13) 118.1963 -DE/DX = 0.0 ! ! A18 A(11,9,13) 120.4914 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8626 -DE/DX = 0.0 ! ! A20 A(3,11,12) 96.4315 -DE/DX = 0.0 ! ! A21 A(3,11,15) 100.5499 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8841 -DE/DX = 0.0 ! ! A23 A(9,11,15) 119.0038 -DE/DX = 0.0 ! ! A24 A(12,11,15) 113.8205 -DE/DX = 0.0 ! ! A25 A(5,13,9) 101.8587 -DE/DX = 0.0 ! ! A26 A(5,13,14) 100.5693 -DE/DX = 0.0 ! ! A27 A(5,13,16) 96.445 -DE/DX = 0.0 ! ! A28 A(9,13,14) 118.9967 -DE/DX = 0.0 ! ! A29 A(9,13,16) 118.8805 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.8154 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4966 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0635 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2272 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 35.825 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -177.7419 -DE/DX = 0.0 ! ! D6 D(5,1,3,11) -68.4512 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 18.0711 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) 164.4731 -DE/DX = 0.0 ! ! D9 D(2,1,5,13) -91.2382 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) 177.7487 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) -35.8493 -DE/DX = 0.0 ! ! D12 D(3,1,5,13) 68.4394 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9888 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -66.3692 -DE/DX = 0.0 ! ! D15 D(1,3,11,15) 177.8829 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -66.3693 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 172.2727 -DE/DX = 0.0 ! ! D18 D(4,3,11,15) 56.5248 -DE/DX = 0.0 ! ! D19 D(7,3,11,9) 177.8829 -DE/DX = 0.0 ! ! D20 D(7,3,11,12) 56.5249 -DE/DX = 0.0 ! ! D21 D(7,3,11,15) -59.2231 -DE/DX = 0.0 ! ! D22 D(1,5,13,9) -54.9666 -DE/DX = 0.0 ! ! D23 D(1,5,13,14) -177.8589 -DE/DX = 0.0 ! ! D24 D(1,5,13,16) 66.3908 -DE/DX = 0.0 ! ! D25 D(6,5,13,9) -177.8589 -DE/DX = 0.0 ! ! D26 D(6,5,13,14) 59.2488 -DE/DX = 0.0 ! ! D27 D(6,5,13,16) -56.5015 -DE/DX = 0.0 ! ! D28 D(8,5,13,9) 66.3908 -DE/DX = 0.0 ! ! D29 D(8,5,13,14) -56.5015 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -172.2518 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2273 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4963 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -18.0637 -DE/DX = 0.0 ! ! D34 D(13,9,11,3) -68.4512 -DE/DX = 0.0 ! ! D35 D(13,9,11,12) 35.8252 -DE/DX = 0.0 ! ! D36 D(13,9,11,15) -177.7422 -DE/DX = 0.0 ! ! D37 D(10,9,13,5) -91.2382 -DE/DX = 0.0 ! ! D38 D(10,9,13,14) 18.071 -DE/DX = 0.0 ! ! D39 D(10,9,13,16) 164.473 -DE/DX = 0.0 ! ! D40 D(11,9,13,5) 68.4395 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.7486 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -35.8493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|SHP13|21-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.4052367703,-0.0025958763,-0.3136873421|H,1.7 71416722,-0.0030789171,-1.3253272257|C,0.9854300689,1.2040622619,0.231 7279316|H,0.8583653318,1.2761833581,1.2959799992|C,0.9814088216,-1.208 0147241,0.2315566832|H,1.2917671438,-2.128016076,-0.2321490146|H,1.298 6723205,2.1231577938,-0.2317885323|H,0.8545018327,-1.2799455928,1.2958 747699|C,-1.4050733855,0.0023051283,0.3136349641|H,-1.771252793,0.0030 474541,1.3252749163|C,-0.9810485912,1.2075184621,-0.231713325|H,-0.853 737158,1.2792542791,-1.29596217|C,-0.9854672475,-1.2045593246,-0.23167 51245|H,-1.2990424245,-2.1234939727,0.2319815517|H,-1.2910780411,2.127 6776217,0.2318533848|H,-0.8588133806,-1.2768759556,-1.2959971066||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.818e-010|RMSF=3. 806e-005|ZeroPoint=0.1526251|Thermal=0.1579848|Dipole=-0.0000023,0.000 2236,0.0000003|DipoleDeriv=-0.6966995,0.0011756,0.0327022,0.0012281,0. 0240465,-0.0001255,-0.3288576,0.0005376,0.0355342,0.1507196,-0.0001956 ,0.0285813,-0.0002269,0.0314822,-0.0000162,0.1458562,-0.0002229,-0.099 7978,0.1441785,0.1255646,-0.056669,0.1133145,0.0129029,-0.0906643,0.09 18979,0.0998238,0.0953992,0.0396259,-0.0092498,0.0263973,-0.0256094,0. 0245365,0.0206998,-0.0266623,-0.0375539,-0.0932171,0.1435564,-0.126157 4,-0.0561664,-0.1137817,0.0137021,0.0909403,0.0915466,-0.100084,0.0954 636,0.089741,0.1245259,-0.0005641,0.0643328,-0.0658529,-0.0326602,0.02 63044,-0.0359441,0.0299177,0.0892018,-0.124911,-0.0004484,-0.0648406,- 0.0652494,0.0326165,0.0264445,0.0358394,0.0299689,0.03968,0.0092994,0. 0261678,0.0255766,0.024431,-0.0207666,-0.0265292,0.0376769,-0.0932683, -0.6966988,0.0013459,0.0327023,0.0013085,0.0240496,0.0000104,-0.328857 4,0.0006131,0.035535,0.150719,-0.000223,0.0285815,-0.0001984,0.031482, -0.0000765,0.1458557,-0.0002802,-0.0997981,0.1433424,-0.1260238,-0.056 3573,-0.1137759,0.0137407,0.0908583,0.0915415,-0.1001496,0.0953994,0.0 39747,0.0091969,0.0263235,0.025558,0.024414,-0.0207852,-0.0265291,0.03 7654,-0.0932169,0.1443863,0.1257035,-0.0564777,0.1133226,0.0128617,-0. 090748,0.0919021,0.0997573,0.0954637,0.0890793,-0.1250676,-0.0004565,- 0.0648764,-0.0651936,0.0326566,0.0264269,0.0358468,0.0299212,0.0898623 ,0.1243704,-0.000556,0.0642964,-0.0659075,-0.0326206,0.0263219,-0.0359 371,0.0299644,0.0395587,-0.0093539,0.0262396,-0.0256281,0.024554,0.020 6812,-0.026662,-0.0375774,-0.0932692|Polar=63.8594972,0.0124799,70.932 69,-6.1635708,0.0113341,50.0685817|PolarDeriv=12.6326009,-0.0239216,-1 .093815,-3.5541745,-0.0006693,-1.1830387,-0.0194393,-1.0437008,0.00394 46,-0.0015535,-4.0597069,0.0013408,-2.1166221,0.0008638,-1.7279878,0.2 353989,-0.0014236,3.3232273,1.6499248,-0.0001943,0.5019739,-2.0164499, 0.0010841,0.8087847,0.0008052,0.9748565,-0.0038361,0.0007832,-1.299694 ,-0.0008239,-2.282611,0.0030546,-0.1996306,3.885068,-0.0057803,-7.0326 58,-4.3766961,1.0475197,3.7364459,6.6700897,0.7278057,1.0334512,4.1214 222,1.4426293,-1.5369604,-1.1599027,3.4820613,0.7570553,1.35003,1.9200 297,3.1409169,1.3169684,-0.1053226,-2.3097386,0.4626774,0.5678889,-0.3 868901,0.7485756,-0.0772447,0.2696692,-0.0650951,0.6221494,1.6750158,0 .2088605,1.598973,0.336177,0.5514516,0.3892396,1.0555303,0.913948,2.14 08024,6.6109478,-4.4073964,-1.0140142,3.753571,6.6718207,-0.7385024,1. 0281139,-4.1010345,1.4647372,1.5141105,1.1501368,3.4801738,-0.759422,1 .3365985,-1.9130833,3.1536404,1.3134112,0.1031484,-2.3115334,1.977761, -2.272593,1.6574111,-1.3742756,0.4867321,-0.1236904,-0.9033857,2.91235 81,-7.8913954,0.4155198,-1.4344123,-0.6792955,-0.4653234,0.9437813,-2. 1585003,0.6703094,-2.2862472,-0.6647123,1.9945652,2.2800689,1.667801,- 1.3769242,-0.4864769,-0.1218366,0.9159615,2.9273209,7.866782,-0.415562 6,-1.4304607,0.6792896,-0.471588,-0.9488977,-2.151325,0.6770612,2.2831 28,-0.6636928,0.4617003,-0.569281,-0.3885321,0.7485143,0.0794581,0.270 0053,0.0673253,0.6190387,-1.6791142,-0.2063066,1.6001481,-0.3377801,0. 5500185,-0.3884847,1.0589101,0.9090739,-2.1456595,6.6123212,-12.632535 5,0.0275473,1.0938078,3.5541726,0.0010862,1.1830308,0.0319893,1.043683 1,-0.0078282,0.0002842,4.0597116,-0.0021692,2.1166389,-0.000437,1.7279 896,-0.2354047,-0.0001072,-3.3232381,-1.6499278,0.0003027,-0.5019738,2 .0164496,-0.0014065,-0.8087826,-0.0003702,-0.9748549,0.0045888,-0.0015 633,1.2996957,0.0017618,2.2825984,-0.0040723,0.1996333,-3.88506,0.0075 089,7.0326602,4.3983006,1.0143861,-3.749023,-6.6714923,0.7388181,-1.03 06887,4.0959331,-1.465959,-1.5130293,-1.1487372,-3.4807035,0.7601531,- 1.3363795,1.913719,-3.1544137,-1.3172533,-0.1012134,2.3097942,-0.45895 4,0.568731,0.3887716,-0.7481048,-0.0801804,-0.2685175,-0.0677874,-0.61 80843,1.6782474,0.2059017,-1.5994762,0.3373067,-0.5487458,0.3874906,-1 .0584009,-0.9064443,2.1442231,-6.6107152,4.3857891,-1.0471697,-3.74096 2,-6.6704021,-0.7274742,-1.0308421,-4.1265288,-1.441382,1.5379962,1.16 12957,-3.4815372,-0.756319,-1.350251,-1.9193905,-3.1401362,-1.3130815, 0.1072677,2.3115007,-1.9968711,-2.2817543,-1.669088,1.3773123,0.486834 3,0.1213643,-0.9168888,-2.9288371,-7.8653923,0.4155974,1.4309891,-0.67 96067,0.4718958,0.9495566,2.1516957,-0.6782315,-2.2837273,0.6644286,-1 .9754881,2.2709293,-1.6561355,1.3738877,-0.4863769,0.1241545,0.9024651 ,-2.9108387,7.8927595,-0.4154843,1.4338866,0.6789789,0.4650219,-0.9431 27,2.1581234,-0.6691555,2.2856515,0.6639807,-0.4654504,-0.5684459,0.38 66374,-0.7489992,0.0765126,-0.2711773,0.0646283,-0.6231162,-1.6758889, -0.2092692,-1.5996485,-0.3366467,-0.5527328,-0.3902426,-1.056045,-0.91 66082,-2.142249,-6.6125723|HyperPolar=0.0004369,-0.0133144,-0.0003558, 0.015537,0.0000457,-0.0044762,0.0000544,-0.0001379,-0.0062559,-0.00006 44|PG=C01 [X(C6H10)]|NImag=1||0.31128548,0.00062418,0.72113718,-0.2170 8957,0.00042541,0.67548885,-0.07997129,0.00000189,0.09691601,0.0734153 2,0.00000066,-0.07088901,-0.00012787,0.00001100,0.07346924,0.10669068, -0.00015099,-0.32514834,-0.11765253,0.00016729,0.34486744,-0.08408906, -0.02757722,0.04890589,0.00129976,0.01012774,0.00443662,0.11486192,0.0 6746957,-0.29744890,-0.10904526,0.00014851,0.00180723,0.00297937,0.061 08868,0.75825292,0.05347282,-0.10041943,-0.17701558,0.01096004,-0.0354 6747,-0.01184078,-0.13743925,0.02331235,0.69783629,-0.00256525,0.01591 783,0.01855018,0.00593380,0.00296262,0.00328128,-0.03228034,-0.0079776 5,0.03622733,0.05379001,0.00464896,0.00187578,-0.03536800,0.00066322,- 0.00461905,-0.00228798,0.00221769,-0.06873900,-0.01349657,-0.00390204, 0.06641910,0.00201581,0.00590777,-0.01099791,0.00115290,-0.00165206,0. 00107995,0.04892994,-0.02136231,-0.36604196,-0.04725712,0.02077226,0.3 8728636,-0.08421327,0.02691929,0.04923840,0.00127021,-0.01012166,0.004 42341,0.09396560,-0.04044813,-0.01131194,-0.01303185,0.00035171,-0.003 49852,0.11442066,-0.06813163,-0.29720402,0.10878687,-0.00014389,0.0018 3690,-0.00299035,0.03989074,-0.07387145,0.00967310,-0.00677550,0.00130 777,-0.00091239,-0.05901054,0.75844340,0.05375908,0.10013420,-0.176956 99,0.01107497,0.03542617,-0.01182790,-0.01135230,-0.00964204,0.0175836 8,-0.00038728,-0.00051949,0.00105521,-0.13737717,-0.02278869,0.6977315 6,0.00788032,-0.02405840,-0.00727297,-0.00433461,0.00075230,-0.0023060 3,-0.00231505,0.00106341,0.00443882,0.00031118,0.00041025,0.00077933,- 0.06273734,0.08711137,0.04613496,0.07068317,0.01367542,-0.02241608,-0. 01838010,-0.00045989,0.00125119,0.00033424,-0.00323569,-0.00402642,0.0 0404540,0.00003669,0.00021016,0.00000755,0.07115093,-0.28454516,-0.109 65254,-0.07964076,0.30531480,-0.00671305,0.01097903,0.00897980,-0.0021 3480,-0.00029817,0.00047569,-0.00032439,0.00441215,0.00011930,0.000160 40,0.00056277,0.00054638,0.04794734,-0.11178677,-0.12453077,-0.0477312 9,0.12157363,0.12373193,0.00791539,0.02396467,-0.00720810,-0.00433527, -0.00073335,-0.00230684,-0.06323394,-0.08782568,0.04646833,-0.00016717 ,-0.00227620,0.00121103,-0.00231076,-0.00107218,0.00442693,0.00043517, 0.00052497,0.00044551,0.07121120,-0.01377303,-0.02244479,0.01839617,0. 00047780,0.00125155,-0.00032698,-0.07187800,-0.28412266,0.10948845,0.0 0159227,0.00450926,-0.00232405,0.00322881,-0.00403131,-0.00405995,-0.0 0053034,-0.00125438,0.00074608,0.08040869,0.30488785,-0.00675302,-0.01 095977,0.00898079,-0.00213370,0.00030520,0.00047592,0.04830592,0.11161 899,-0.12449267,0.01121803,0.03081724,-0.01142732,-0.00033931,-0.00441 183,0.00011897,0.00044302,-0.00074771,0.00082491,-0.04810761,-0.121400 42,0.12368218,-0.00263083,-0.01591442,0.01866209,0.00592134,-0.0029984 7,0.00328921,-0.01301758,0.00682519,-0.00038597,0.00221212,0.00002986, -0.00068886,-0.03224074,0.00786318,0.03613409,-0.00016172,-0.00157733, 0.01111792,0.00031037,-0.00003702,0.00015920,0.05377315,-0.00462796,0. 00193549,0.03530774,-0.00069788,-0.00460745,0.00227524,-0.00030403,0.0 0128608,0.00052111,-0.00003726,-0.00046724,-0.00081359,-0.00233740,-0. 06876401,0.01343760,0.00228675,0.00451165,-0.03085201,-0.00041112,0.00 021158,-0.00056356,0.00394234,0.06640534,0.00199359,-0.00590420,-0.010 99731,0.00115535,0.00164764,0.00107942,-0.00348851,0.00091996,0.001055 65,-0.00068737,0.00081561,0.00027080,0.04887910,0.02125267,-0.36598794 ,0.00121700,0.00232267,-0.01143925,0.00077873,-0.00000980,0.00054626,- 0.04721141,-0.02067758,0.38723284,-0.02089481,-0.00015411,0.00159370,0 .00039056,-0.00000219,-0.00030620,-0.02623178,-0.00233191,0.00537954,0 .00051563,-0.00205330,0.00094661,-0.02577804,0.00258106,0.00535738,-0. 00105826,0.00019870,-0.00064547,-0.00103737,-0.00019694,-0.00063489,0. 00048224,0.00205093,0.00093280,0.31128605,-0.00014373,-0.10596375,-0.0 0001469,-0.00000314,-0.00089570,-0.00000023,-0.11989636,0.04623412,0.0 0652166,0.01274497,0.00040356,0.00358018,0.12012003,0.04581014,-0.0065 4882,-0.00606402,-0.00027840,-0.00313576,0.00607459,-0.00029574,0.0031 3913,-0.01274784,0.00044052,-0.00357481,0.00082076,0.72113709,0.001593 74,0.00000292,0.00491622,0.00027287,-0.00000038,0.00049424,0.00443162, -0.00676640,0.00047820,-0.00336195,-0.00179356,0.00141004,0.00444697,0 .00674410,0.00048119,-0.00236677,0.00070161,-0.00076077,-0.00236994,-0 .00069443,-0.00076183,-0.00334854,0.00180233,0.00140934,-0.21708911,0. 00033770,0.67548877,0.00039054,-0.00000137,0.00027285,-0.00049833,0.00 000060,-0.00019161,0.00056352,0.00028791,0.00099362,-0.00008372,0.0001 8245,-0.00062467,0.00056018,-0.00028839,0.00099319,-0.00002450,-0.0000 0570,-0.00007902,-0.00002350,0.00000604,-0.00007910,-0.00008345,-0.000 18185,-0.00062351,-0.07997127,0.00002459,0.09691582,0.07341522,-0.0000 0229,-0.00089570,-0.00000065,0.00000089,-0.00007504,0.00000028,-0.0004 3408,0.00064883,-0.00008640,-0.00026070,0.00006467,-0.00014561,0.00043 420,0.00064769,0.00008264,-0.00028259,0.00002276,0.00004722,0.00028322 ,0.00002184,-0.00004684,0.00026115,0.00006434,0.00014775,0.00002520,-0 .07088908,-0.00019717,-0.00000433,0.07346937,-0.00030620,0.00000124,0. 00049424,-0.00019161,0.00000039,-0.00002219,-0.00022918,0.00010268,-0. 00019428,0.00046264,0.00016563,0.00017849,-0.00023153,-0.00010325,-0.0 0019441,0.00008926,-0.00000749,0.00019915,0.00008898,0.00000725,0.0001 9929,0.00046182,-0.00016713,0.00017831,0.10669044,-0.00020827,-0.32514 827,-0.11765232,0.00022940,0.34486742,-0.02580291,0.12014799,0.0044620 1,0.00056403,0.00043439,-0.00022952,0.12351544,-0.06141364,-0.00458237 ,-0.02176973,-0.00130922,-0.00508132,-0.09089366,-0.04868990,0.0076725 9,0.00565910,0.00005626,0.00340836,-0.01573069,0.00127609,-0.00642814, 0.00930397,-0.00023598,0.00281609,-0.08423083,0.02682936,0.04928829,0. 00126385,-0.01012605,0.00442561,0.11444293,0.00258372,0.04580512,0.006 75342,-0.00028764,0.00064831,-0.00010184,0.06080005,-0.05172533,-0.001 44575,-0.00869679,-0.00100939,-0.00206202,-0.04868091,-0.02806986,0.00 211101,0.00369251,0.00059426,0.00164176,-0.01492008,0.00041580,-0.0056 4016,0.00578980,0.00016597,0.00192973,-0.06821796,-0.29731780,0.108866 35,-0.00014724,0.00184134,-0.00299411,-0.05882933,0.75867330,0.0053569 5,-0.00653796,0.00047825,0.00099388,0.00008296,-0.00019428,-0.00457401 ,0.00146064,-0.03387968,-0.01759489,0.00009355,-0.00405221,0.00766092, 0.00210502,-0.00130074,0.00000713,-0.00011620,-0.00006509,0.00604409,0 .00059305,0.00172618,-0.00033253,-0.00001551,0.00008362,0.05381974,0.1 0022446,-0.17700368,0.01108407,0.03542967,-0.01183899,-0.13752161,-0.0 2282796,0.69783310,0.00047831,-0.01274509,-0.00335629,-0.00008345,0.00 026119,0.00046207,-0.02173436,0.00877033,-0.01759452,-0.00217140,0.000 11784,-0.00020367,0.00929915,0.00578589,-0.00033345,-0.00071241,-0.000 02335,-0.00039836,0.00186828,-0.00026059,0.00057139,-0.00113236,-0.000 04012,-0.00024770,-0.00263710,-0.01590316,0.01867293,0.00592099,-0.002 99969,0.00328911,-0.03226042,0.00784812,0.03627316,0.05381698,0.002052 96,0.00044105,0.00180523,-0.00018189,0.00006440,-0.00016726,0.00138197 ,-0.00104477,-0.00003184,-0.00011048,-0.00007162,0.00023158,-0.0002358 2,0.00016591,-0.00001568,-0.00003691,-0.00003867,0.00000689,-0.0006382 1,-0.00004993,-0.00039551,-0.00004018,0.00002275,-0.00006371,-0.004633 21,0.00194599,0.03530366,-0.00070015,-0.00460645,0.00227618,-0.0023478 4,-0.06876056,0.01338642,0.00394860,0.06639397,0.00093418,-0.00358344, 0.00140993,-0.00062416,0.00014779,0.00017848,-0.00507383,0.00207994,-0 .00405200,-0.00020448,-0.00023090,0.00043446,0.00282185,0.00193321,0.0 0008268,-0.00023685,-0.00004501,-0.00012954,-0.00001359,-0.00060537,0. 00037125,-0.00024868,-0.00006369,-0.00006664,0.00199484,-0.00591398,-0 .01099634,0.00115860,0.00164771,0.00108015,0.04900285,0.02120754,-0.36 603983,-0.04732796,-0.02062476,0.38728395,-0.02620663,-0.11986818,0.00 441663,0.00055968,-0.00043388,-0.00023117,-0.09055222,0.04889941,0.007 65618,0.00927957,0.00020379,0.00281514,0.12348161,0.06078770,-0.004575 07,-0.01565408,-0.00122557,-0.00640011,0.00565196,-0.00007179,0.003403 25,-0.02171947,0.00137850,-0.00505784,-0.08407176,-0.02766769,0.048855 84,0.00130620,0.01012328,0.00443445,0.09396550,0.03986118,-0.01134354, -0.01300927,-0.00030144,-0.00349526,0.11484120,-0.00232921,0.04623878, -0.00675704,0.00028863,0.00064820,0.00010410,0.04890824,-0.02841144,-0 .00213330,-0.00581773,0.00018554,-0.00194310,-0.06140085,-0.05173169,0 .00146490,0.01496186,0.00037486,0.00565965,-0.00371344,0.00060588,-0.0 0165434,0.00877106,-0.00104530,0.00207481,0.06738321,-0.29733513,-0.10 896569,0.00014512,0.00180272,0.00297558,-0.04047760,-0.07387097,-0.009 63846,0.00682565,0.00128505,0.00092462,0.06127013,0.75802049,0.0053801 3,0.00653260,0.00048119,0.00099291,-0.00008607,-0.00019440,0.00766789, -0.00213938,-0.00130095,-0.00033371,0.00001686,0.00008257,-0.00458359, -0.00144994,-0.03387441,0.00604533,-0.00061136,0.00172658,0.00000529,0 .00011609,-0.00006570,-0.01757941,-0.00003492,-0.00404072,0.05341217,- 0.10032884,-0.17696871,0.01095098,-0.03546400,-0.01182973,-0.01132074, 0.00967668,0.01758366,-0.00038509,0.00052083,0.00105529,-0.13729315,0. 02327316,0.69773500,-0.00103772,0.00606683,-0.00236887,-0.00002349,0.0 0028274,0.00008930,0.00564594,-0.00371023,0.00000733,-0.00071219,0.000 03928,-0.00023669,-0.01570207,-0.01490596,0.00604661,0.00082072,0.0002 8215,0.00094854,-0.00066188,0.00001432,-0.00017568,0.00186717,-0.00063 720,-0.00001582,0.00791625,0.02395274,-0.00720727,-0.00433558,-0.00073 263,-0.00230723,-0.00230751,-0.00106968,0.00442459,0.00030962,-0.00041 065,0.00077927,-0.06329362,-0.08788802,0.04651358,0.07124335,-0.000196 01,-0.00029907,-0.00069330,0.00000586,0.00002175,0.00000716,-0.0000741 2,0.00060753,0.00011621,0.00002573,-0.00003889,0.00004584,0.00128217,0 .00042300,0.00059014,-0.00028384,0.00035263,0.00003902,0.00001482,-0.0 0002057,-0.00001162,-0.00026248,-0.00004954,-0.00060536,-0.01378120,-0 .02245254,0.01840374,0.00047956,0.00125215,-0.00032613,0.00322970,-0.0 0403351,-0.00406113,-0.00003705,0.00021176,-0.00001029,-0.07192767,-0. 28400047,0.10948187,0.08046232,0.30476761,-0.00063449,0.00313801,-0.00 076062,-0.00007918,-0.00004696,0.00019914,0.00340260,-0.00165366,-0.00 006517,-0.00039838,-0.00000549,-0.00012954,-0.00641981,-0.00563727,0.0 0172629,0.00094837,-0.00004232,0.00002469,-0.00017578,-0.00001175,-0.0 0007356,0.00057274,-0.00039417,0.00037051,-0.00675218,-0.01095721,0.00 898020,-0.00213373,0.00030567,0.00047569,-0.00033966,-0.00441121,0.000 11884,0.00015844,-0.00056335,0.00054634,0.04833433,0.11160982,-0.12451 898,-0.04815203,-0.12139614,0.12371895,-0.00105795,-0.00607164,-0.0023 6785,-0.00002452,-0.00028306,0.00008894,-0.01568231,0.01497595,0.00604 283,0.00187140,0.00063149,-0.00001144,0.00566503,0.00369565,0.00000511 ,-0.00066197,-0.00001256,-0.00017574,0.00082220,-0.00028174,0.00094949 ,-0.00071419,-0.00003686,-0.00023685,0.00787933,-0.02407025,-0.0072737 6,-0.00433430,0.00075301,-0.00230564,-0.06267884,0.08704925,0.04609023 ,-0.00016467,0.00229243,0.00121926,-0.00231822,0.00106588,0.00444115,0 .00043515,-0.00053090,0.00044287,0.07065193,0.00019964,-0.00027506,0.0 0070272,-0.00000588,0.00002285,-0.00000757,-0.00121951,0.00036765,-0.0 0061421,0.00025385,-0.00005311,0.00060538,0.00005390,0.00059263,-0.000 11607,-0.00001207,-0.00002048,0.00001236,0.00028005,0.00035451,-0.0000 4329,-0.00002303,-0.00003869,-0.00004485,0.01366739,-0.02240845,-0.018 37261,-0.00045817,0.00125059,0.00033508,0.07110142,-0.28466549,-0.1096 5882,-0.00157650,0.00450837,0.00232068,-0.00323478,-0.00402421,0.00404 424,0.00052440,-0.00125438,-0.00074775,-0.07958739,0.30543328,-0.00064 585,-0.00313683,-0.00076196,-0.00007894,0.00004711,0.00019929,-0.00640 832,0.00566253,0.00172645,0.00057279,0.00039348,0.00037131,0.00340899, 0.00164243,-0.00006561,-0.00017564,0.00001224,-0.00007356,0.00094965,0 .00003999,0.00002472,-0.00039883,0.00000692,-0.00012939,-0.00671387,0. 01098161,0.00898035,-0.00213479,-0.00029768,0.00047592,0.04791923,-0.1 1179573,-0.12450472,0.01111016,-0.03085545,-0.01142901,-0.00032403,0.0 0441273,0.00011944,0.00044566,0.00074604,0.00082490,-0.04768739,0.1215 7763,0.12369557,0.00051968,0.01274774,-0.00335410,-0.00008373,-0.00026 066,0.00046238,0.00928443,-0.00582171,-0.00033279,-0.00113206,0.000044 24,-0.00024845,-0.02175471,-0.00869759,-0.01757965,0.00187029,0.000255 73,0.00057414,-0.00071398,0.00002542,-0.00039885,-0.00217000,-0.000110 84,-0.00020366,-0.00255885,0.01592913,0.01853928,0.00593416,0.00296140 ,0.00328139,-0.01304022,-0.00677500,-0.00038817,0.00221211,-0.00003918 ,-0.00068602,-0.03226046,-0.00799294,0.03608625,-0.00016415,0.00159310 ,0.01122589,0.00031193,0.00003666,0.00016117,0.05374558,-0.00205125,0. 00040298,-0.00179065,0.00018241,0.00006462,0.00016551,0.00020392,0.000 18562,0.00001668,0.00004418,0.00002244,0.00006456,-0.00130574,-0.00100 992,0.00009662,0.00063048,-0.00005272,0.00039214,0.00003924,-0.0000389 1,-0.00000552,0.00011820,-0.00007150,-0.00023054,0.00464356,0.00186516 ,-0.03537218,0.00066094,-0.00462004,-0.00228706,0.00035434,0.00130881, -0.00051973,0.00002793,-0.00046723,0.00081595,0.00220699,-0.06874232,- 0.01354782,-0.00227042,0.00451254,0.03081376,0.00041073,0.00020998,0.0 0056298,-0.00389550,0.06643048,0.00094521,0.00357145,0.00140945,-0.000 62401,-0.00014558,0.00017831,0.00280932,-0.00193958,0.00008352,-0.0002 4747,0.00006458,-0.00006663,-0.00506511,-0.00205690,-0.00404082,-0.000 01368,0.00060539,0.00037056,-0.00023669,0.00004569,-0.00012939,-0.0002 0284,0.00023122,0.00043450,0.00201449,0.00589786,-0.01099894,0.0011496 1,-0.00165199,0.00107920,-0.00349168,-0.00090773,0.00105557,-0.0006902 2,-0.00081325,0.00027080,0.04880437,-0.02140746,-0.36599014,0.00120873 ,-0.00232606,-0.01143769,0.00077878,0.00000707,0.00054629,-0.04713882, 0.02082530,0.38723542||0.00005402,0.00005146,0.00004117,0.00001282,0.0 0000701,-0.00001546,0.00002113,-0.00012640,-0.00002752,-0.00000935,0.0 0000859,-0.00000369,-0.00001293,0.00008082,-0.00000258,0.00000534,0.00 001805,-0.00000787,-0.00002476,-0.00002459,-0.00001173,0.00002467,-0.0 0001556,0.00002364,-0.00005341,0.00005103,-0.00004130,-0.00001284,0.00 000704,0.00001542,-0.00002080,-0.00012527,0.00002781,0.00000894,0.0000 0865,0.00000357,0.00001297,0.00008114,0.00000265,-0.00000517,0.0000180 6,0.00000798,0.00002413,-0.00002461,0.00001149,-0.00002476,-0.00001542 ,-0.00002356|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 18:11:55 2015.