Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. 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 22-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZ EMODE_OPT.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64052 0.01551 0.21476 H -2.00058 0.15325 1.21913 H -0.97576 1.14309 -1.50841 H -1.42027 2.15224 -0.08276 C -1.08563 1.19513 -0.44023 C -1.13129 -1.19709 -0.25677 H -1.51122 -2.04439 0.28093 H -1.31007 -1.37931 -1.3176 C 1.57887 0.01742 -0.46794 H 1.93665 0.15555 -1.47308 H 0.72909 -1.37791 1.00358 H 1.45415 -2.04224 -0.53419 C 1.07334 -1.19564 0.004 C 1.02288 1.19611 0.18759 H 1.35624 2.15375 -0.1696 H 0.9127 1.14332 1.25569 Add virtual bond connecting atoms H11 and C6 Dist= 4.26D+00. Add virtual bond connecting atoms C13 and C6 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 13 F B 5 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,5) 1.4589 estimate D2E/DX2 ! ! R3 R(1,6) 1.3972 estimate D2E/DX2 ! ! R4 R(3,5) 1.0751 estimate D2E/DX2 ! ! R5 R(4,5) 1.0751 estimate D2E/DX2 ! ! R6 R(5,14) 2.2 Frozen ! ! R7 R(6,7) 1.073 estimate D2E/DX2 ! ! R8 R(6,8) 1.0911 estimate D2E/DX2 ! ! R9 R(6,11) 2.2544 estimate D2E/DX2 ! ! R10 R(6,13) 2.22 Frozen ! ! R11 R(9,10) 1.0758 estimate D2E/DX2 ! ! R12 R(9,13) 1.3964 estimate D2E/DX2 ! ! R13 R(9,14) 1.4588 estimate D2E/DX2 ! ! R14 R(11,13) 1.0728 estimate D2E/DX2 ! ! R15 R(12,13) 1.073 estimate D2E/DX2 ! ! R16 R(14,15) 1.0751 estimate D2E/DX2 ! ! R17 R(14,16) 1.0751 estimate D2E/DX2 ! ! A1 A(2,1,5) 116.2902 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.2424 estimate D2E/DX2 ! ! A3 A(5,1,6) 114.306 estimate D2E/DX2 ! ! A4 A(1,5,3) 116.4753 estimate D2E/DX2 ! ! A5 A(1,5,4) 116.8827 estimate D2E/DX2 ! ! A6 A(1,5,14) 103.6957 estimate D2E/DX2 ! ! A7 A(3,5,4) 113.9083 estimate D2E/DX2 ! ! A8 A(3,5,14) 100.6967 estimate D2E/DX2 ! ! A9 A(4,5,14) 101.7144 estimate D2E/DX2 ! ! A10 A(1,6,7) 112.7777 estimate D2E/DX2 ! ! A11 A(1,6,8) 114.4151 estimate D2E/DX2 ! ! A12 A(1,6,11) 100.4694 estimate D2E/DX2 ! ! A13 A(1,6,13) 108.7683 estimate D2E/DX2 ! ! A14 A(7,6,8) 107.2964 estimate D2E/DX2 ! ! A15 A(7,6,11) 87.0596 estimate D2E/DX2 ! ! A16 A(7,6,13) 107.0541 estimate D2E/DX2 ! ! A17 A(8,6,11) 131.7111 estimate D2E/DX2 ! ! A18 A(8,6,13) 106.0832 estimate D2E/DX2 ! ! A19 A(10,9,13) 123.2108 estimate D2E/DX2 ! ! A20 A(10,9,14) 116.2854 estimate D2E/DX2 ! ! A21 A(13,9,14) 114.3345 estimate D2E/DX2 ! ! A22 A(6,13,9) 108.6866 estimate D2E/DX2 ! ! A23 A(6,13,12) 107.0382 estimate D2E/DX2 ! ! A24 A(9,13,11) 125.3582 estimate D2E/DX2 ! ! A25 A(9,13,12) 112.7934 estimate D2E/DX2 ! ! A26 A(11,13,12) 116.562 estimate D2E/DX2 ! ! A27 A(5,14,9) 103.6906 estimate D2E/DX2 ! ! A28 A(5,14,15) 101.6985 estimate D2E/DX2 ! ! A29 A(5,14,16) 100.6772 estimate D2E/DX2 ! ! A30 A(9,14,15) 116.8876 estimate D2E/DX2 ! ! A31 A(9,14,16) 116.4766 estimate D2E/DX2 ! ! A32 A(15,14,16) 113.9298 estimate D2E/DX2 ! ! D1 D(2,1,5,3) -163.7687 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -24.296 estimate D2E/DX2 ! ! D3 D(2,1,5,14) 86.6712 estimate D2E/DX2 ! ! D4 D(6,1,5,3) 42.849 estimate D2E/DX2 ! ! D5 D(6,1,5,4) -177.6784 estimate D2E/DX2 ! ! D6 D(6,1,5,14) -66.7111 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 25.248 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 148.2549 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -65.9562 estimate D2E/DX2 ! ! D10 D(2,1,6,13) -93.3481 estimate D2E/DX2 ! ! D11 D(5,1,6,7) 176.544 estimate D2E/DX2 ! ! D12 D(5,1,6,8) -60.4491 estimate D2E/DX2 ! ! D13 D(5,1,6,11) 85.3398 estimate D2E/DX2 ! ! D14 D(5,1,6,13) 57.9479 estimate D2E/DX2 ! ! D15 D(1,5,14,9) 67.4082 estimate D2E/DX2 ! ! D16 D(1,5,14,15) -170.871 estimate D2E/DX2 ! ! D17 D(1,5,14,16) -53.4478 estimate D2E/DX2 ! ! D18 D(3,5,14,9) -53.456 estimate D2E/DX2 ! ! D19 D(3,5,14,15) 68.2648 estimate D2E/DX2 ! ! D20 D(3,5,14,16) -174.312 estimate D2E/DX2 ! ! D21 D(4,5,14,9) -170.8677 estimate D2E/DX2 ! ! D22 D(4,5,14,15) -49.1469 estimate D2E/DX2 ! ! D23 D(4,5,14,16) 68.2762 estimate D2E/DX2 ! ! D24 D(1,6,13,9) -47.0567 estimate D2E/DX2 ! ! D25 D(1,6,13,12) -169.1563 estimate D2E/DX2 ! ! D26 D(7,6,13,9) -169.1938 estimate D2E/DX2 ! ! D27 D(7,6,13,12) 68.7066 estimate D2E/DX2 ! ! D28 D(8,6,13,9) 76.4692 estimate D2E/DX2 ! ! D29 D(8,6,13,12) -45.6304 estimate D2E/DX2 ! ! D30 D(10,9,13,6) -93.2638 estimate D2E/DX2 ! ! D31 D(10,9,13,11) 178.5109 estimate D2E/DX2 ! ! D32 D(10,9,13,12) 25.2679 estimate D2E/DX2 ! ! D33 D(14,9,13,6) 58.015 estimate D2E/DX2 ! ! D34 D(14,9,13,11) -30.2103 estimate D2E/DX2 ! ! D35 D(14,9,13,12) 176.5467 estimate D2E/DX2 ! ! D36 D(10,9,14,5) 86.536 estimate D2E/DX2 ! ! D37 D(10,9,14,15) -24.411 estimate D2E/DX2 ! ! D38 D(10,9,14,16) -163.9299 estimate D2E/DX2 ! ! D39 D(13,9,14,5) -66.8214 estimate D2E/DX2 ! ! D40 D(13,9,14,15) -177.7685 estimate D2E/DX2 ! ! D41 D(13,9,14,16) 42.7127 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640518 0.015513 0.214759 2 1 0 -2.000577 0.153251 1.219131 3 1 0 -0.975759 1.143090 -1.508409 4 1 0 -1.420266 2.152239 -0.082760 5 6 0 -1.085634 1.195130 -0.440230 6 6 0 -1.131288 -1.197091 -0.256772 7 1 0 -1.511218 -2.044389 0.280931 8 1 0 -1.310073 -1.379306 -1.317601 9 6 0 1.578868 0.017420 -0.467944 10 1 0 1.936655 0.155553 -1.473077 11 1 0 0.729094 -1.377914 1.003576 12 1 0 1.454154 -2.042236 -0.534192 13 6 0 1.073342 -1.195644 0.003998 14 6 0 1.022882 1.196108 0.187590 15 1 0 1.356236 2.153752 -0.169604 16 1 0 0.912700 1.143316 1.255688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 H 2.163942 3.077257 0.000000 4 H 2.168554 2.455124 1.802344 0.000000 5 C 1.458905 2.162432 1.075075 1.075091 0.000000 6 C 1.397163 2.181141 2.658426 3.366274 2.399680 7 H 2.065017 2.439122 3.694385 4.213340 3.345995 8 H 2.098295 3.043113 2.551599 3.742832 2.729080 9 C 3.290978 3.959432 2.979231 3.701436 2.913304 10 H 3.957849 4.769674 3.075489 4.145920 3.358828 11 H 2.859884 3.137202 3.946144 4.273389 3.463867 12 H 3.791076 4.453029 4.123091 5.104871 4.115810 13 C 2.979322 3.570021 3.457726 4.175396 3.251818 14 C 2.913459 3.360496 2.621790 2.637470 2.200000 15 H 3.701396 4.147141 2.872635 2.777860 2.637219 16 H 2.978992 3.077133 3.347612 2.872647 2.621481 6 7 8 9 10 6 C 0.000000 7 H 1.073026 0.000000 8 H 1.091112 1.743014 0.000000 9 C 2.977344 3.789525 3.319449 0.000000 10 H 3.566696 4.450182 3.594608 1.075818 0.000000 11 H 2.254373 2.446509 3.089671 2.198737 3.153337 12 H 2.734181 3.075364 2.948585 2.064491 2.438153 13 C 2.220000 2.734413 2.731487 1.396356 2.180090 14 C 3.250432 4.114754 3.786956 1.458818 2.162302 15 H 4.174149 5.103887 4.572701 2.168521 2.455347 16 H 3.455854 4.121528 4.233929 2.163869 3.077388 11 12 13 14 15 11 H 0.000000 12 H 1.825313 0.000000 13 C 1.072794 1.073025 0.000000 14 C 2.716198 3.345719 2.399319 0.000000 15 H 3.773900 4.212935 3.365801 1.075078 0.000000 16 H 2.540447 3.693857 2.657681 1.075063 1.802543 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 -1.609396 -0.066000 -0.280713 2 1 0 -2.002821 -0.219743 -1.270136 3 1 0 -0.840758 -1.163710 1.418366 4 1 0 -1.304858 -2.192826 0.013385 5 6 0 -0.989715 -1.223511 0.355341 6 6 0 -1.124255 1.165048 0.167867 7 1 0 -1.553333 1.996849 -0.356903 8 1 0 -1.268315 1.345073 1.234339 9 6 0 1.632002 0.044515 0.277548 10 1 0 2.032633 -0.077525 1.268500 11 1 0 0.679089 1.404464 -1.163611 12 1 0 1.439480 2.098953 0.343458 13 6 0 1.067496 1.237830 -0.177579 14 6 0 1.091941 -1.154929 -0.353181 15 1 0 1.471354 -2.099283 -0.006721 16 1 0 0.939093 -1.109970 -1.416373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6384461 3.2749755 2.1858026 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 222.5372915232 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= 1.30D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724067. 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) = -231.573205550 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0038 ********************************************************************** 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 -- -11.18338 -11.18134 -11.17530 -11.16900 -11.16862 Alpha occ. eigenvalues -- -11.16742 -1.07513 -1.03537 -0.92906 -0.87665 Alpha occ. eigenvalues -- -0.76135 -0.74646 -0.64531 -0.62798 -0.59502 Alpha occ. eigenvalues -- -0.56150 -0.52198 -0.51713 -0.49130 -0.48764 Alpha occ. eigenvalues -- -0.46668 -0.31083 -0.30001 Alpha virt. eigenvalues -- 0.12924 0.16042 0.28387 0.29152 0.29528 Alpha virt. eigenvalues -- 0.31696 0.32794 0.33241 0.37395 0.37622 Alpha virt. eigenvalues -- 0.38966 0.39606 0.40964 0.49009 0.50758 Alpha virt. eigenvalues -- 0.53121 0.56549 0.86629 0.88074 0.91448 Alpha virt. eigenvalues -- 0.94660 0.99099 1.02154 1.04153 1.05261 Alpha virt. eigenvalues -- 1.06431 1.10369 1.10991 1.15293 1.18081 Alpha virt. eigenvalues -- 1.24640 1.25109 1.28467 1.29905 1.32690 Alpha virt. eigenvalues -- 1.34761 1.37252 1.38601 1.38984 1.40601 Alpha virt. eigenvalues -- 1.41695 1.45421 1.54626 1.56972 1.63898 Alpha virt. eigenvalues -- 1.73248 1.86970 1.89285 2.14142 2.26255 Alpha virt. eigenvalues -- 2.59177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284494 0.400750 -0.048000 -0.043584 0.408681 0.435198 2 H 0.400750 0.471682 0.002263 -0.001643 -0.044345 -0.037500 3 H -0.048000 0.002263 0.482271 -0.026411 0.385688 0.000598 4 H -0.043584 -0.001643 -0.026411 0.495860 0.377856 0.003870 5 C 0.408681 -0.044345 0.385688 0.377856 5.296590 -0.123712 6 C 0.435198 -0.037500 0.000598 0.003870 -0.123712 5.367570 7 H -0.057114 -0.004131 -0.000067 -0.000085 0.005104 0.381442 8 H -0.053964 0.002652 0.001893 -0.000021 -0.003773 0.389193 9 C -0.015377 -0.000131 -0.002691 0.000345 -0.026115 -0.021530 10 H -0.000066 0.000001 0.000165 -0.000013 0.000479 -0.000242 11 H -0.004269 0.000134 0.000001 -0.000014 0.000611 -0.023391 12 H 0.000263 -0.000003 -0.000011 0.000000 0.000126 -0.003418 13 C -0.024887 0.000179 0.000345 0.000176 -0.016705 0.078225 14 C -0.024137 -0.000284 -0.010388 -0.010094 0.149904 -0.020015 15 H 0.000310 -0.000003 0.000042 0.000339 -0.008437 0.000172 16 H -0.002492 0.000177 0.000311 0.000033 -0.009605 0.000262 7 8 9 10 11 12 1 C -0.057114 -0.053964 -0.015377 -0.000066 -0.004269 0.000263 2 H -0.004131 0.002652 -0.000131 0.000001 0.000134 -0.000003 3 H -0.000067 0.001893 -0.002691 0.000165 0.000001 -0.000011 4 H -0.000085 -0.000021 0.000345 -0.000013 -0.000014 0.000000 5 C 0.005104 -0.003773 -0.026115 0.000479 0.000611 0.000126 6 C 0.381442 0.389193 -0.021530 -0.000242 -0.023391 -0.003418 7 H 0.521340 -0.035981 0.000346 -0.000002 -0.000607 0.000103 8 H -0.035981 0.494392 -0.001852 0.000039 0.000504 -0.000125 9 C 0.000346 -0.001852 5.257559 0.403580 -0.036758 -0.057884 10 H -0.000002 0.000039 0.403580 0.455853 0.001512 -0.002420 11 H -0.000607 0.000504 -0.036758 0.001512 0.446513 -0.022746 12 H 0.000103 -0.000125 -0.057884 -0.002420 -0.022746 0.488188 13 C -0.005522 -0.006568 0.455215 -0.035863 0.396733 0.386951 14 C 0.000166 0.000116 0.402955 -0.041308 -0.000950 0.004440 15 H 0.000000 -0.000002 -0.043582 -0.001875 -0.000017 -0.000078 16 H -0.000011 -0.000001 -0.047439 0.002069 0.001416 -0.000027 13 14 15 16 1 C -0.024887 -0.024137 0.000310 -0.002492 2 H 0.000179 -0.000284 -0.000003 0.000177 3 H 0.000345 -0.010388 0.000042 0.000311 4 H 0.000176 -0.010094 0.000339 0.000033 5 C -0.016705 0.149904 -0.008437 -0.009605 6 C 0.078225 -0.020015 0.000172 0.000262 7 H -0.005522 0.000166 0.000000 -0.000011 8 H -0.006568 0.000116 -0.000002 -0.000001 9 C 0.455215 0.402955 -0.043582 -0.047439 10 H -0.035863 -0.041308 -0.001875 0.002069 11 H 0.396733 -0.000950 -0.000017 0.001416 12 H 0.386951 0.004440 -0.000078 -0.000027 13 C 5.278249 -0.117835 0.003754 -0.000835 14 C -0.117835 5.291001 0.379668 0.387505 15 H 0.003754 0.379668 0.490086 -0.026629 16 H -0.000835 0.387505 -0.026629 0.479809 Mulliken charges: 1 1 C -0.255808 2 H 0.210202 3 H 0.213992 4 H 0.203388 5 C -0.392348 6 C -0.426720 7 H 0.195018 8 H 0.213500 9 C -0.266638 10 H 0.218091 11 H 0.241327 12 H 0.206640 13 C -0.391613 14 C -0.390743 15 H 0.206254 16 H 0.215457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045606 5 C 0.025032 6 C -0.018202 9 C -0.048547 13 C 0.056354 14 C 0.030969 Electronic spatial extent (au): = 624.6411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1045 Y= -0.1869 Z= -0.0396 Tot= 0.2178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5225 YY= -36.9814 ZZ= -36.9056 XY= -0.4339 XZ= 2.1733 YZ= -0.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7193 YY= 1.8217 ZZ= 1.8976 XY= -0.4339 XZ= 2.1733 YZ= -0.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6818 YYY= -1.0844 ZZZ= 0.1050 XYY= 0.1355 XXY= -0.6834 XXZ= 1.5627 XZZ= -0.6616 YZZ= 0.0438 YYZ= -0.0596 XYZ= -0.0322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.8536 YYYY= -313.3630 ZZZZ= -87.7631 XXXY= -3.0600 XXXZ= 18.0367 YYYX= -0.2858 YYYZ= 0.3065 ZZZX= 2.8691 ZZZY= -0.0342 XXYY= -122.4350 XXZZ= -84.9316 YYZZ= -68.8425 XXYZ= 2.3709 YYXZ= 2.9207 ZZXY= -1.2223 N-N= 2.225372915232D+02 E-N=-9.829221721600D+02 KE= 2.306901180936D+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 0.067998164 0.034068479 -0.022666250 2 1 0.001172686 -0.005625014 0.000190558 3 1 0.008313528 -0.000297528 0.001534175 4 1 0.002640457 0.002829763 -0.000333146 5 6 -0.007801441 -0.019339771 0.024698638 6 6 -0.057853858 -0.004054406 -0.012206765 7 1 0.012010465 -0.011053399 0.007408410 8 1 0.026079996 0.005565898 0.003382263 9 6 -0.070606952 0.026342006 0.037692864 10 1 0.005028646 -0.008839724 0.003460104 11 1 0.015006337 0.006672755 0.001208765 12 1 -0.010944093 -0.011639933 0.002840987 13 6 0.016530790 0.002227764 -0.019648753 14 6 0.003273019 -0.019988181 -0.025452160 15 1 -0.003645663 0.002869809 0.000100347 16 1 -0.007202083 0.000261480 -0.002210038 ------------------------------------------------------------------- Cartesian Forces: Max 0.070606952 RMS 0.021198375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038031204 RMS 0.010434962 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00864 0.01801 0.01873 0.02133 0.02731 Eigenvalues --- 0.03142 0.03957 0.04657 0.05446 0.06027 Eigenvalues --- 0.06344 0.07211 0.07368 0.07578 0.07833 Eigenvalues --- 0.07848 0.09333 0.09546 0.10836 0.11944 Eigenvalues --- 0.13416 0.13912 0.14826 0.15395 0.16270 Eigenvalues --- 0.20966 0.33258 0.34684 0.35866 0.35977 Eigenvalues --- 0.36504 0.36505 0.36594 0.36596 0.36596 Eigenvalues --- 0.36597 0.36850 0.36850 0.44545 0.45238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.02864449D-02 EMin= 8.63842676D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.04305531 RMS(Int)= 0.00227931 Iteration 2 RMS(Cart)= 0.00201764 RMS(Int)= 0.00132578 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00132578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132578 Iteration 1 RMS(Cart)= 0.00018488 RMS(Int)= 0.00008729 Iteration 2 RMS(Cart)= 0.00005010 RMS(Int)= 0.00009564 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00010063 Iteration 4 RMS(Cart)= 0.00000396 RMS(Int)= 0.00010220 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00010266 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00093 0.00000 -0.00182 -0.00182 2.03117 R2 2.75693 -0.03675 0.00000 -0.06837 -0.06830 2.68863 R3 2.64026 -0.00480 0.00000 -0.00730 -0.00725 2.63301 R4 2.03160 -0.00066 0.00000 -0.00129 -0.00129 2.03031 R5 2.03163 0.00159 0.00000 0.00309 0.00309 2.03472 R6 4.15740 -0.03803 0.00000 0.00000 0.00000 4.15740 R7 2.02773 0.00819 0.00000 0.01584 0.01584 2.04356 R8 2.06190 -0.00849 0.00000 -0.01734 -0.01734 2.04456 R9 4.26015 0.00962 0.00000 0.12583 0.12479 4.38494 R10 4.19519 -0.02288 0.00000 0.00000 0.00000 4.19519 R11 2.03300 -0.00270 0.00000 -0.00526 -0.00526 2.02774 R12 2.63873 -0.01768 0.00000 -0.02937 -0.02938 2.60935 R13 2.75677 -0.03343 0.00000 -0.06405 -0.06403 2.69274 R14 2.02729 -0.00698 0.00000 -0.01314 -0.01291 2.01437 R15 2.02772 0.00387 0.00000 0.00749 0.00749 2.03522 R16 2.03160 0.00139 0.00000 0.00271 0.00271 2.03431 R17 2.03157 -0.00147 0.00000 -0.00286 -0.00286 2.02871 A1 2.02965 -0.00232 0.00000 -0.00570 -0.00507 2.02458 A2 2.15099 -0.01081 0.00000 -0.04697 -0.04783 2.10316 A3 1.99502 0.01690 0.00000 0.08232 0.08051 2.07553 A4 2.03288 -0.00248 0.00000 0.00668 0.00452 2.03740 A5 2.03999 0.00859 0.00000 0.03793 0.03738 2.07737 A6 1.80983 -0.00484 0.00000 -0.04535 -0.04406 1.76577 A7 1.98808 -0.00016 0.00000 0.00648 0.00578 1.99386 A8 1.75749 -0.00084 0.00000 -0.02294 -0.02350 1.73399 A9 1.77525 -0.00312 0.00000 -0.00662 -0.00633 1.76892 A10 1.96834 0.01517 0.00000 0.06909 0.06693 2.03527 A11 1.99692 0.00600 0.00000 0.02871 0.02307 2.01999 A12 1.75352 -0.01055 0.00000 -0.05003 -0.04841 1.70511 A13 1.89837 -0.01208 0.00000 -0.05523 -0.05337 1.84499 A14 1.87268 0.00413 0.00000 0.04196 0.03815 1.91082 A15 1.51948 -0.00378 0.00000 -0.01914 -0.01840 1.50108 A16 1.86845 -0.00742 0.00000 -0.04199 -0.04182 1.82662 A17 2.29879 -0.00783 0.00000 -0.05508 -0.05639 2.24240 A18 1.85150 -0.00800 0.00000 -0.05447 -0.05405 1.79745 A19 2.15043 -0.01231 0.00000 -0.05177 -0.05311 2.09732 A20 2.02956 -0.00248 0.00000 0.00314 0.00352 2.03308 A21 1.99551 0.01966 0.00000 0.08548 0.08312 2.07863 A22 1.89694 -0.01457 0.00000 -0.06000 -0.05735 1.83959 A23 1.86817 -0.00728 0.00000 -0.03962 -0.04016 1.82800 A24 2.18791 -0.01525 0.00000 -0.06106 -0.06171 2.12620 A25 1.96862 0.01817 0.00000 0.07752 0.07705 2.04567 A26 2.03439 -0.00231 0.00000 -0.00944 -0.00841 2.02598 A27 1.80974 -0.00521 0.00000 -0.03922 -0.03824 1.77151 A28 1.77497 -0.00558 0.00000 -0.01294 -0.01270 1.76227 A29 1.75715 0.00184 0.00000 -0.01963 -0.01991 1.73724 A30 2.04007 0.00895 0.00000 0.03755 0.03703 2.07710 A31 2.03290 -0.00250 0.00000 0.00633 0.00454 2.03744 A32 1.98845 -0.00040 0.00000 0.00491 0.00416 1.99261 D1 -2.85830 -0.00602 0.00000 -0.04938 -0.04849 -2.90679 D2 -0.42405 0.00199 0.00000 0.02271 0.02406 -0.39999 D3 1.51270 -0.00096 0.00000 0.00311 0.00400 1.51669 D4 0.74786 -0.01055 0.00000 -0.09565 -0.09683 0.65103 D5 -3.10107 -0.00254 0.00000 -0.02356 -0.02428 -3.12535 D6 -1.16433 -0.00548 0.00000 -0.04316 -0.04434 -1.20867 D7 0.44066 -0.01051 0.00000 -0.06107 -0.06248 0.37818 D8 2.58754 0.01221 0.00000 0.07491 0.07646 2.66400 D9 -1.15115 -0.00481 0.00000 -0.03215 -0.03055 -1.18170 D10 -1.62923 -0.00258 0.00000 -0.01461 -0.01337 -1.64260 D11 3.08127 -0.00231 0.00000 0.00480 0.00311 3.08438 D12 -1.05504 0.02041 0.00000 0.14078 0.14206 -0.91298 D13 1.48946 0.00339 0.00000 0.03372 0.03504 1.52450 D14 1.01138 0.00562 0.00000 0.05126 0.05222 1.06361 D15 1.17650 -0.01069 0.00000 -0.05120 -0.05175 1.12474 D16 -2.98226 -0.00519 0.00000 -0.03064 -0.03074 -3.01300 D17 -0.93284 -0.00679 0.00000 -0.03601 -0.03649 -0.96933 D18 -0.93298 -0.00588 0.00000 -0.03281 -0.03348 -0.96646 D19 1.19145 -0.00037 0.00000 -0.01225 -0.01246 1.17898 D20 -3.04232 -0.00197 0.00000 -0.01763 -0.01821 -3.06053 D21 -2.98220 -0.00443 0.00000 -0.03002 -0.03017 -3.01237 D22 -0.85778 0.00107 0.00000 -0.00946 -0.00915 -0.86693 D23 1.19165 -0.00053 0.00000 -0.01484 -0.01490 1.17674 D24 -0.82129 0.01080 0.00000 0.03350 0.03540 -0.78590 D25 -2.95233 0.00163 0.00000 -0.00177 -0.00218 -2.95452 D26 -2.95299 0.00391 0.00000 0.00713 0.00846 -2.94453 D27 1.19916 -0.00526 0.00000 -0.02814 -0.02912 1.17004 D28 1.33464 0.00632 0.00000 0.00382 0.00627 1.34091 D29 -0.79640 -0.00285 0.00000 -0.03145 -0.03131 -0.82771 D30 -1.62776 -0.00216 0.00000 -0.03340 -0.03006 -1.65782 D31 3.11560 -0.00774 0.00000 -0.05604 -0.05649 3.05911 D32 0.44101 -0.00973 0.00000 -0.07495 -0.07432 0.36669 D33 1.01255 0.00848 0.00000 0.05073 0.05310 1.06565 D34 -0.52727 0.00290 0.00000 0.02809 0.02667 -0.50060 D35 3.08132 0.00091 0.00000 0.00918 0.00884 3.09016 D36 1.51034 -0.00335 0.00000 0.00999 0.01105 1.52139 D37 -0.42605 0.00264 0.00000 0.03352 0.03516 -0.39089 D38 -2.86112 -0.00543 0.00000 -0.03490 -0.03378 -2.89489 D39 -1.16625 -0.00966 0.00000 -0.04925 -0.05091 -1.21717 D40 -3.10264 -0.00366 0.00000 -0.02572 -0.02680 -3.12944 D41 0.74548 -0.01174 0.00000 -0.09414 -0.09574 0.64974 Item Value Threshold Converged? Maximum Force 0.035901 0.000450 NO RMS Force 0.009342 0.000300 NO Maximum Displacement 0.169873 0.001800 NO RMS Displacement 0.042775 0.001200 NO Predicted change in Energy=-2.298900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576276 0.033528 0.190599 2 1 0 -1.919698 0.147113 1.202757 3 1 0 -0.957349 1.171600 -1.505157 4 1 0 -1.417906 2.172515 -0.073517 5 6 0 -1.093009 1.213699 -0.440193 6 6 0 -1.139170 -1.205552 -0.273057 7 1 0 -1.486733 -2.075206 0.267631 8 1 0 -1.247887 -1.374387 -1.336193 9 6 0 1.494058 0.018940 -0.446046 10 1 0 1.846762 0.126739 -1.453709 11 1 0 0.777119 -1.364940 1.025684 12 1 0 1.405396 -2.081707 -0.522571 13 6 0 1.062665 -1.210801 0.010315 14 6 0 1.014928 1.200901 0.189438 15 1 0 1.343345 2.159221 -0.174767 16 1 0 0.882354 1.157130 1.253870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074850 0.000000 3 H 2.133980 3.050982 0.000000 4 H 2.161043 2.446002 1.806526 0.000000 5 C 1.422762 2.126101 1.074395 1.076725 0.000000 6 C 1.393327 2.148709 2.683651 3.395416 2.425457 7 H 2.112039 2.449616 3.736947 4.261954 3.387171 8 H 2.102655 3.035219 2.568075 3.768789 2.743172 9 C 3.135679 3.793245 2.908562 3.640906 2.849632 10 H 3.798635 4.609061 2.992894 4.092455 3.294078 11 H 2.862088 3.096850 3.980901 4.305806 3.506502 12 H 3.724675 4.358973 4.139088 5.125533 4.136245 13 C 2.923161 3.487167 3.471735 4.196080 3.275376 14 C 2.842024 3.278614 2.600459 2.632842 2.200000 15 H 3.629911 4.073524 2.835230 2.763139 2.626840 16 H 2.904805 2.978967 3.316164 2.843266 2.602904 6 7 8 9 10 6 C 0.000000 7 H 1.081407 0.000000 8 H 1.081935 1.766478 0.000000 9 C 2.909156 3.712127 3.201871 0.000000 10 H 3.476309 4.350144 3.441517 1.073036 0.000000 11 H 2.320408 2.490812 3.111142 2.143621 3.084904 12 H 2.702725 2.998145 2.863947 2.103909 2.437018 13 C 2.220000 2.704225 2.679271 1.380807 2.132414 14 C 3.262676 4.122777 3.752331 1.424934 2.132066 15 H 4.182611 5.112282 4.533186 2.162663 2.453590 16 H 3.464149 4.127134 4.201777 2.135268 3.053321 11 12 13 14 15 11 H 0.000000 12 H 1.818126 0.000000 13 C 1.065959 1.076991 0.000000 14 C 2.709133 3.381559 2.418816 0.000000 15 H 3.765820 4.255619 3.386752 1.076513 0.000000 16 H 2.534557 3.730869 2.680679 1.073549 1.804910 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 -1.534626 -0.049380 -0.285855 2 1 0 -1.898386 -0.172693 -1.289735 3 1 0 -0.862588 -1.170382 1.401033 4 1 0 -1.339871 -2.184604 -0.015686 5 6 0 -1.020836 -1.219513 0.339492 6 6 0 -1.105321 1.198007 0.162567 7 1 0 -1.477035 2.060022 -0.374276 8 1 0 -1.193226 1.370370 1.227061 9 6 0 1.548343 0.011979 0.283371 10 1 0 1.924459 -0.085956 1.283546 11 1 0 0.779691 1.378439 -1.178503 12 1 0 1.431257 2.111493 0.352405 13 6 0 1.089504 1.233251 -0.168945 14 6 0 1.072462 -1.179718 -0.336172 15 1 0 1.422457 -2.131507 0.025047 16 1 0 0.916081 -1.142941 -1.397633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5717434 3.4337526 2.2349574 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 224.4658279493 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= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000312 0.006912 0.008978 Ang= 1.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724180. 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) = -231.597646781 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0032 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 0.040745880 0.016567785 -0.005208930 2 1 -0.000197071 -0.003746702 0.001426301 3 1 0.007046448 0.001552895 0.000594367 4 1 0.002097482 -0.000730897 0.000769299 5 6 0.000796668 -0.015298717 0.012119167 6 6 -0.036085053 -0.000745920 -0.010082144 7 1 0.009182112 0.000310777 0.003618065 8 1 0.019402854 0.002560433 0.000741036 9 6 -0.037763959 0.020657398 0.012483972 10 1 0.005057668 -0.004198763 -0.000013647 11 1 0.008853655 0.001015317 0.005786415 12 1 -0.007015801 -0.002522953 0.002229760 13 6 0.000060771 -0.000944457 -0.008405881 14 6 -0.003324037 -0.015468449 -0.014626672 15 1 -0.002260539 -0.000657553 -0.000928576 16 1 -0.006597076 0.001649806 -0.000502533 ------------------------------------------------------------------- Cartesian Forces: Max 0.040745880 RMS 0.012176613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029823306 RMS 0.006326395 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.44D-02 DEPred=-2.30D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 5.0454D-01 1.2574D+00 Trust test= 1.06D+00 RLast= 4.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01797 0.01864 0.02117 0.02673 Eigenvalues --- 0.03046 0.03791 0.04469 0.05412 0.06045 Eigenvalues --- 0.06414 0.07250 0.07421 0.07489 0.07715 Eigenvalues --- 0.07777 0.08921 0.09456 0.09813 0.11448 Eigenvalues --- 0.13947 0.14431 0.15467 0.16387 0.16915 Eigenvalues --- 0.21156 0.31483 0.33805 0.34744 0.35689 Eigenvalues --- 0.36505 0.36533 0.36595 0.36596 0.36597 Eigenvalues --- 0.36633 0.36850 0.37708 0.44794 0.45309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.41864780D-03 EMin= 8.73949744D-03 Quartic linear search produced a step of 1.12779. Iteration 1 RMS(Cart)= 0.06303045 RMS(Int)= 0.01095895 Iteration 2 RMS(Cart)= 0.00844694 RMS(Int)= 0.00451763 Iteration 3 RMS(Cart)= 0.00009358 RMS(Int)= 0.00451647 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00451647 Iteration 1 RMS(Cart)= 0.00045461 RMS(Int)= 0.00020182 Iteration 2 RMS(Cart)= 0.00011496 RMS(Int)= 0.00022092 Iteration 3 RMS(Cart)= 0.00003244 RMS(Int)= 0.00023239 Iteration 4 RMS(Cart)= 0.00000921 RMS(Int)= 0.00023604 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00023710 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00023741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 0.00101 -0.00206 0.00805 0.00599 2.03716 R2 2.68863 -0.02137 -0.07703 -0.02191 -0.09837 2.59026 R3 2.63301 -0.00726 -0.00818 -0.02367 -0.03221 2.60080 R4 2.03031 0.00024 -0.00145 0.00304 0.00159 2.03191 R5 2.03472 -0.00102 0.00348 -0.00978 -0.00630 2.02842 R6 4.15740 -0.02982 0.00000 0.00000 0.00000 4.15740 R7 2.04356 -0.00139 0.01786 -0.02878 -0.01092 2.03264 R8 2.04456 -0.00308 -0.01956 0.00528 -0.01428 2.03028 R9 4.38494 0.00553 0.14073 0.14702 0.28599 4.67092 R10 4.19519 -0.01836 0.00000 0.00000 0.00000 4.19519 R11 2.02774 0.00125 -0.00593 0.01398 0.00805 2.03579 R12 2.60935 -0.00432 -0.03314 0.01692 -0.01664 2.59270 R13 2.69274 -0.02176 -0.07221 -0.03135 -0.10302 2.58971 R14 2.01437 0.00119 -0.01457 0.02304 0.00975 2.02412 R15 2.03522 -0.00130 0.00845 -0.01713 -0.00867 2.02654 R16 2.03431 -0.00096 0.00306 -0.00894 -0.00588 2.02843 R17 2.02871 0.00025 -0.00323 0.00520 0.00197 2.03068 A1 2.02458 0.00153 -0.00572 0.04233 0.03824 2.06282 A2 2.10316 -0.00559 -0.05394 0.00522 -0.05105 2.05210 A3 2.07553 0.00590 0.09080 -0.03128 0.05112 2.12665 A4 2.03740 0.00035 0.00510 0.04251 0.04046 2.07786 A5 2.07737 0.00268 0.04215 -0.01744 0.02167 2.09904 A6 1.76577 -0.00006 -0.04969 0.00088 -0.04594 1.71983 A7 1.99386 0.00033 0.00652 0.00921 0.01134 2.00520 A8 1.73399 -0.00307 -0.02650 -0.03904 -0.06600 1.66799 A9 1.76892 -0.00250 -0.00713 -0.01832 -0.02406 1.74487 A10 2.03527 0.00469 0.07548 -0.02526 0.03904 2.07431 A11 2.01999 0.00535 0.02602 0.04843 0.05436 2.07435 A12 1.70511 -0.00605 -0.05460 -0.03984 -0.08899 1.61612 A13 1.84499 -0.00557 -0.06019 -0.02142 -0.07759 1.76740 A14 1.91082 0.00321 0.04302 0.05045 0.07821 1.98903 A15 1.50108 -0.00301 -0.02075 -0.01700 -0.03567 1.46541 A16 1.82662 -0.00380 -0.04717 -0.02282 -0.07059 1.75603 A17 2.24240 -0.00639 -0.06360 -0.04635 -0.11351 2.12890 A18 1.79745 -0.00731 -0.06096 -0.04679 -0.10276 1.69469 A19 2.09732 -0.00485 -0.05990 0.01979 -0.04355 2.05377 A20 2.03308 0.00068 0.00397 0.03229 0.03617 2.06925 A21 2.07863 0.00634 0.09374 -0.03382 0.04989 2.12852 A22 1.83959 -0.00761 -0.06467 -0.02395 -0.08292 1.75667 A23 1.82800 -0.00424 -0.04530 -0.02481 -0.07199 1.75601 A24 2.12620 -0.00648 -0.06960 0.03067 -0.03879 2.08741 A25 2.04567 0.00755 0.08690 -0.03160 0.05112 2.09679 A26 2.02598 -0.00127 -0.00949 -0.00483 -0.01071 2.01527 A27 1.77151 -0.00239 -0.04312 -0.00740 -0.04873 1.72278 A28 1.76227 -0.00292 -0.01433 -0.00953 -0.02259 1.73968 A29 1.73724 -0.00090 -0.02245 -0.04115 -0.06320 1.67404 A30 2.07710 0.00310 0.04176 -0.01688 0.02204 2.09915 A31 2.03744 0.00065 0.00512 0.04039 0.03885 2.07628 A32 1.99261 0.00005 0.00469 0.01187 0.01225 2.00486 D1 -2.90679 -0.00360 -0.05468 -0.01949 -0.07194 -2.97873 D2 -0.39999 0.00191 0.02713 0.03955 0.07127 -0.32871 D3 1.51669 -0.00008 0.00451 0.01073 0.02003 1.53672 D4 0.65103 -0.00674 -0.10920 -0.06136 -0.17475 0.47628 D5 -3.12535 -0.00123 -0.02738 -0.00232 -0.03154 3.12629 D6 -1.20867 -0.00322 -0.05001 -0.03114 -0.08278 -1.29145 D7 0.37818 -0.00741 -0.07047 -0.03821 -0.11138 0.26679 D8 2.66400 0.00838 0.08623 0.06531 0.15791 2.82191 D9 -1.18170 -0.00160 -0.03446 0.00411 -0.02692 -1.20862 D10 -1.64260 -0.00141 -0.01508 0.01911 0.00851 -1.63409 D11 3.08438 -0.00223 0.00351 0.01402 0.01242 3.09681 D12 -0.91298 0.01357 0.16021 0.11754 0.28172 -0.63126 D13 1.52450 0.00358 0.03952 0.05635 0.09688 1.62139 D14 1.06361 0.00377 0.05890 0.07134 0.13232 1.19592 D15 1.12474 -0.00347 -0.05837 0.00686 -0.05258 1.07216 D16 -3.01300 -0.00206 -0.03467 -0.01761 -0.05267 -3.06567 D17 -0.96933 -0.00311 -0.04115 -0.02028 -0.06260 -1.03193 D18 -0.96646 -0.00284 -0.03776 -0.02605 -0.06506 -1.03152 D19 1.17898 -0.00142 -0.01406 -0.05052 -0.06515 1.11383 D20 -3.06053 -0.00248 -0.02054 -0.05319 -0.07508 -3.13562 D21 -3.01237 -0.00151 -0.03402 -0.01841 -0.05280 -3.06517 D22 -0.86693 -0.00010 -0.01032 -0.04288 -0.05288 -0.91981 D23 1.17674 -0.00115 -0.01681 -0.04555 -0.06282 1.11393 D24 -0.78590 0.00194 0.03992 -0.10191 -0.05497 -0.84087 D25 -2.95452 -0.00075 -0.00246 -0.04062 -0.04550 -3.00002 D26 -2.94453 0.00128 0.00954 -0.05033 -0.03504 -2.97957 D27 1.17004 -0.00141 -0.03284 0.01096 -0.02557 1.14446 D28 1.34091 0.00203 0.00707 -0.07891 -0.06340 1.27751 D29 -0.82771 -0.00066 -0.03531 -0.01761 -0.05393 -0.88164 D30 -1.65782 0.00065 -0.03390 0.01532 -0.01011 -1.66793 D31 3.05911 -0.00649 -0.06371 -0.06664 -0.13006 2.92906 D32 0.36669 -0.00584 -0.08382 -0.05035 -0.13191 0.23477 D33 1.06565 0.00667 0.05989 0.07177 0.13642 1.20207 D34 -0.50060 -0.00047 0.03008 -0.01019 0.01647 -0.48413 D35 3.09016 0.00018 0.00997 0.00611 0.01461 3.10477 D36 1.52139 -0.00133 0.01246 0.02462 0.04141 1.56280 D37 -0.39089 0.00252 0.03966 0.04806 0.09254 -0.29835 D38 -2.89489 -0.00356 -0.03809 -0.01342 -0.04932 -2.94422 D39 -1.21717 -0.00576 -0.05742 -0.02761 -0.08772 -1.30489 D40 -3.12944 -0.00190 -0.03022 -0.00416 -0.03660 3.11715 D41 0.64974 -0.00799 -0.10797 -0.06564 -0.17846 0.47128 Item Value Threshold Converged? Maximum Force 0.021679 0.000450 NO RMS Force 0.005089 0.000300 NO Maximum Displacement 0.257586 0.001800 NO RMS Displacement 0.068038 0.001200 NO Predicted change in Energy=-1.553901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503528 0.046225 0.180298 2 1 0 -1.836816 0.092703 1.204448 3 1 0 -0.918143 1.210133 -1.483745 4 1 0 -1.404233 2.159093 -0.019852 5 6 0 -1.107880 1.210467 -0.425380 6 6 0 -1.157313 -1.187588 -0.321689 7 1 0 -1.458594 -2.069539 0.215313 8 1 0 -1.111578 -1.319643 -1.386940 9 6 0 1.384886 0.020216 -0.444124 10 1 0 1.744453 0.065967 -1.458612 11 1 0 0.858316 -1.326246 1.102229 12 1 0 1.311825 -2.101989 -0.471844 13 6 0 1.030968 -1.209158 0.051623 14 6 0 1.009562 1.185820 0.171133 15 1 0 1.320402 2.132640 -0.227734 16 1 0 0.826273 1.179693 1.229960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078019 0.000000 3 H 2.113385 3.052703 0.000000 4 H 2.124648 2.440493 1.811020 0.000000 5 C 1.370708 2.106439 1.075239 1.073391 0.000000 6 C 1.376282 2.104748 2.675191 3.369325 2.400805 7 H 2.116531 2.407639 3.732979 4.235514 3.360346 8 H 2.115527 3.039075 2.539006 3.749157 2.706671 9 C 2.955252 3.619725 2.792965 3.540337 2.762414 10 H 3.638104 4.462969 2.898131 4.045421 3.242415 11 H 2.883044 3.047557 4.034388 4.304159 3.554494 12 H 3.600878 4.188146 4.119083 5.073271 4.102377 13 C 2.831292 3.353809 3.465452 4.156974 3.264474 14 C 2.759417 3.219397 2.540720 2.609625 2.199999 15 H 3.534713 4.022502 2.727575 2.732682 2.604999 16 H 2.795445 2.876499 3.226160 2.737957 2.545986 6 7 8 9 10 6 C 0.000000 7 H 1.075629 0.000000 8 H 1.074378 1.802770 0.000000 9 C 2.817190 3.589890 2.986044 0.000000 10 H 3.359203 4.197848 3.175212 1.077296 0.000000 11 H 2.471746 2.589821 3.174348 2.116942 3.046539 12 H 2.637294 2.854551 2.705984 2.123643 2.420931 13 C 2.220001 2.639123 2.583055 1.372000 2.101384 14 C 3.251352 4.085475 3.633754 1.370416 2.109550 15 H 4.143889 5.057412 4.379103 2.124457 2.442543 16 H 3.456335 4.099711 4.104889 2.111633 3.051534 11 12 13 14 15 11 H 0.000000 12 H 1.812499 0.000000 13 C 1.071117 1.072401 0.000000 14 C 2.683336 3.363698 2.398053 0.000000 15 H 3.734464 4.241667 3.365921 1.073399 0.000000 16 H 2.509398 3.728450 2.671515 1.074592 1.810288 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 -1.446478 -0.020654 -0.302226 2 1 0 -1.786672 -0.066457 -1.324134 3 1 0 -0.864860 -1.186092 1.362067 4 1 0 -1.371488 -2.133900 -0.095596 5 6 0 -1.061171 -1.187606 0.304902 6 6 0 -1.082256 1.210519 0.193462 7 1 0 -1.376190 2.094284 -0.344628 8 1 0 -1.028299 1.345508 1.257959 9 6 0 1.445870 -0.027572 0.304232 10 1 0 1.811165 -0.074341 1.316624 11 1 0 0.926001 1.320081 -1.243351 12 1 0 1.398643 2.095441 0.325272 13 6 0 1.103761 1.204362 -0.193446 14 6 0 1.052661 -1.190561 -0.304773 15 1 0 1.354509 -2.139760 0.095344 16 1 0 0.862872 -1.185694 -1.362461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200490 3.6293223 2.3323085 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 228.0757947867 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000841 0.007137 0.011579 Ang= -1.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724412. 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) = -231.612791781 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0018 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 0.001833496 -0.005318587 0.011749286 2 1 -0.000366306 0.001116811 -0.001153054 3 1 0.001053965 0.001060750 0.001408617 4 1 0.001249995 0.000878290 0.000881058 5 6 0.011178304 0.009348782 -0.002873725 6 6 0.001641158 -0.007229712 -0.004466852 7 1 0.002525552 -0.000487405 0.000109853 8 1 0.006589087 -0.000080608 0.000373280 9 6 0.003587520 -0.004450724 -0.010803679 10 1 0.000265509 0.001176193 0.000895916 11 1 0.001674602 -0.001125786 0.001494517 12 1 -0.000623105 -0.001354040 -0.000181467 13 6 -0.016067338 -0.005654453 0.002527066 14 6 -0.011925895 0.010100007 0.002036065 15 1 -0.000996453 0.000775912 -0.000831259 16 1 -0.001620093 0.001244571 -0.001165623 ------------------------------------------------------------------- Cartesian Forces: Max 0.016067338 RMS 0.005079345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013837763 RMS 0.003196464 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.51D-02 DEPred=-1.55D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 8.4853D-01 2.2309D+00 Trust test= 9.75D-01 RLast= 7.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00866 0.01759 0.01828 0.02181 0.02640 Eigenvalues --- 0.03025 0.03621 0.04499 0.05570 0.05879 Eigenvalues --- 0.06477 0.06928 0.07035 0.07819 0.07848 Eigenvalues --- 0.07922 0.08815 0.09151 0.09604 0.10739 Eigenvalues --- 0.14688 0.15171 0.15431 0.16392 0.16597 Eigenvalues --- 0.21306 0.32780 0.34629 0.35442 0.36054 Eigenvalues --- 0.36508 0.36533 0.36595 0.36597 0.36610 Eigenvalues --- 0.36708 0.36885 0.37714 0.45050 0.46894 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.04948698D-03 EMin= 8.65877845D-03 Quartic linear search produced a step of 0.07281. Iteration 1 RMS(Cart)= 0.03962160 RMS(Int)= 0.00094914 Iteration 2 RMS(Cart)= 0.00087450 RMS(Int)= 0.00054345 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00054345 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03716 -0.00093 0.00044 -0.00254 -0.00210 2.03506 R2 2.59026 0.01181 -0.00716 0.03543 0.02844 2.61870 R3 2.60080 0.00860 -0.00235 0.01690 0.01436 2.61515 R4 2.03191 -0.00120 0.00012 -0.00340 -0.00328 2.02862 R5 2.02842 0.00076 -0.00046 0.00201 0.00155 2.02997 R6 4.15740 -0.01384 0.00000 0.00000 0.00000 4.15740 R7 2.03264 -0.00025 -0.00079 -0.00126 -0.00206 2.03058 R8 2.03028 -0.00008 -0.00104 -0.00018 -0.00122 2.02906 R9 4.67092 -0.00149 0.02082 0.05737 0.07828 4.74920 R10 4.19519 -0.01131 0.00000 0.00000 0.00000 4.19519 R11 2.03579 -0.00071 0.00059 -0.00177 -0.00118 2.03462 R12 2.59270 0.01053 -0.00121 0.02265 0.02128 2.61398 R13 2.58971 0.01198 -0.00750 0.03644 0.02915 2.61886 R14 2.02412 0.00210 0.00071 0.00316 0.00395 2.02807 R15 2.02654 0.00105 -0.00063 0.00268 0.00205 2.02860 R16 2.02843 0.00070 -0.00043 0.00185 0.00143 2.02986 R17 2.03068 -0.00088 0.00014 -0.00243 -0.00229 2.02839 A1 2.06282 -0.00110 0.00278 -0.00454 -0.00174 2.06108 A2 2.05210 0.00088 -0.00372 0.00757 0.00358 2.05568 A3 2.12665 0.00050 0.00372 0.00608 0.00872 2.13537 A4 2.07786 -0.00042 0.00295 0.00630 0.00890 2.08676 A5 2.09904 0.00125 0.00158 0.00585 0.00711 2.10615 A6 1.71983 0.00065 -0.00334 0.00573 0.00208 1.72191 A7 2.00520 -0.00014 0.00083 -0.00134 -0.00119 2.00400 A8 1.66799 -0.00099 -0.00481 -0.01685 -0.02175 1.64624 A9 1.74487 -0.00124 -0.00175 -0.01259 -0.01381 1.73105 A10 2.07431 0.00038 0.00284 0.01365 0.01504 2.08935 A11 2.07435 0.00213 0.00396 0.01457 0.01606 2.09041 A12 1.61612 -0.00123 -0.00648 -0.02944 -0.03576 1.58036 A13 1.76740 -0.00065 -0.00565 -0.01724 -0.02340 1.74400 A14 1.98903 0.00007 0.00569 0.00929 0.01267 2.00170 A15 1.46541 -0.00098 -0.00260 -0.00270 -0.00487 1.46055 A16 1.75603 -0.00091 -0.00514 -0.02051 -0.02549 1.73054 A17 2.12890 -0.00248 -0.00826 -0.03006 -0.03869 2.09021 A18 1.69469 -0.00311 -0.00748 -0.02957 -0.03602 1.65867 A19 2.05377 0.00127 -0.00317 0.00557 0.00226 2.05603 A20 2.06925 -0.00159 0.00263 -0.00909 -0.00638 2.06287 A21 2.12852 0.00043 0.00363 0.00640 0.00914 2.13767 A22 1.75667 -0.00087 -0.00604 -0.01345 -0.02019 1.73648 A23 1.75601 -0.00111 -0.00524 -0.01322 -0.01848 1.73753 A24 2.08741 -0.00021 -0.00282 0.01232 0.00975 2.09716 A25 2.09679 -0.00014 0.00372 -0.00514 -0.00179 2.09500 A26 2.01527 -0.00057 -0.00078 -0.00800 -0.00862 2.00665 A27 1.72278 -0.00111 -0.00355 0.00542 0.00151 1.72429 A28 1.73968 -0.00092 -0.00164 -0.01032 -0.01149 1.72819 A29 1.67404 -0.00018 -0.00460 -0.02162 -0.02620 1.64784 A30 2.09915 0.00134 0.00160 0.00464 0.00593 2.10507 A31 2.07628 0.00001 0.00283 0.00869 0.01115 2.08743 A32 2.00486 -0.00030 0.00089 -0.00113 -0.00095 2.00391 D1 -2.97873 -0.00020 -0.00524 0.02469 0.01945 -2.95928 D2 -0.32871 0.00133 0.00519 0.04885 0.05441 -0.27430 D3 1.53672 0.00068 0.00146 0.03939 0.04147 1.57819 D4 0.47628 -0.00135 -0.01272 -0.00994 -0.02276 0.45352 D5 3.12629 0.00017 -0.00230 0.01422 0.01220 3.13849 D6 -1.29145 -0.00047 -0.00603 0.00476 -0.00074 -1.29219 D7 0.26679 -0.00186 -0.00811 -0.02498 -0.03362 0.23317 D8 2.82191 0.00288 0.01150 0.04651 0.05891 2.88083 D9 -1.20862 -0.00006 -0.00196 -0.00563 -0.00747 -1.21609 D10 -1.63409 -0.00048 0.00062 0.00558 0.00666 -1.62742 D11 3.09681 -0.00105 0.00090 0.00738 0.00755 3.10435 D12 -0.63126 0.00370 0.02051 0.07887 0.10008 -0.53118 D13 1.62139 0.00075 0.00705 0.02673 0.03370 1.65509 D14 1.19592 0.00033 0.00963 0.03794 0.04783 1.24376 D15 1.07216 -0.00184 -0.00383 -0.05740 -0.06111 1.01105 D16 -3.06567 -0.00104 -0.00384 -0.05388 -0.05775 -3.12343 D17 -1.03193 -0.00157 -0.00456 -0.06236 -0.06680 -1.09873 D18 -1.03152 -0.00131 -0.00474 -0.06114 -0.06573 -1.09725 D19 1.11383 -0.00050 -0.00474 -0.05762 -0.06237 1.05146 D20 -3.13562 -0.00104 -0.00547 -0.06610 -0.07142 3.07615 D21 -3.06517 -0.00068 -0.00384 -0.05315 -0.05699 -3.12216 D22 -0.91981 0.00013 -0.00385 -0.04963 -0.05363 -0.97345 D23 1.11393 -0.00041 -0.00457 -0.05811 -0.06268 1.05125 D24 -0.84087 -0.00165 -0.00400 -0.05645 -0.05968 -0.90055 D25 -3.00002 -0.00080 -0.00331 -0.04156 -0.04503 -3.04505 D26 -2.97957 -0.00150 -0.00255 -0.05785 -0.05963 -3.03920 D27 1.14446 -0.00065 -0.00186 -0.04296 -0.04499 1.09948 D28 1.27751 -0.00053 -0.00462 -0.05484 -0.05871 1.21880 D29 -0.88164 0.00032 -0.00393 -0.03995 -0.04406 -0.92571 D30 -1.66793 0.00158 -0.00074 0.02147 0.02120 -1.64673 D31 2.92906 -0.00290 -0.00947 -0.00996 -0.01922 2.90983 D32 0.23477 -0.00042 -0.00960 -0.00588 -0.01539 0.21938 D33 1.20207 0.00179 0.00993 0.03217 0.04231 1.24438 D34 -0.48413 -0.00268 0.00120 0.00073 0.00189 -0.48224 D35 3.10477 -0.00021 0.00106 0.00481 0.00572 3.11049 D36 1.56280 -0.00041 0.00302 0.02591 0.02942 1.59222 D37 -0.29835 0.00098 0.00674 0.03324 0.04033 -0.25802 D38 -2.94422 -0.00128 -0.00359 0.00612 0.00246 -2.94176 D39 -1.30489 -0.00106 -0.00639 0.01291 0.00693 -1.29796 D40 3.11715 0.00033 -0.00266 0.02024 0.01783 3.13498 D41 0.47128 -0.00192 -0.01299 -0.00689 -0.02004 0.45125 Item Value Threshold Converged? Maximum Force 0.012235 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.124962 0.001800 NO RMS Displacement 0.039692 0.001200 NO Predicted change in Energy=-1.750540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496333 0.033385 0.187935 2 1 0 -1.842382 0.056808 1.207459 3 1 0 -0.929576 1.264534 -1.456353 4 1 0 -1.394222 2.169009 0.040487 5 6 0 -1.116315 1.229410 -0.399802 6 6 0 -1.160618 -1.196141 -0.351213 7 1 0 -1.448123 -2.097474 0.158269 8 1 0 -1.045451 -1.298837 -1.413802 9 6 0 1.370768 0.002703 -0.449093 10 1 0 1.731086 0.023814 -1.463464 11 1 0 0.857654 -1.326298 1.140653 12 1 0 1.288068 -2.129145 -0.423672 13 6 0 1.016093 -1.223351 0.084208 14 6 0 1.015122 1.203405 0.144531 15 1 0 1.311915 2.138686 -0.292470 16 1 0 0.830913 1.238286 1.201411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076907 0.000000 3 H 2.130874 3.063938 0.000000 4 H 2.143141 2.454397 1.809557 0.000000 5 C 1.385757 2.117890 1.073502 1.074212 0.000000 6 C 1.383878 2.112851 2.707330 3.395914 2.426442 7 H 2.131612 2.428409 3.765501 4.268449 3.389646 8 H 2.131589 3.056776 2.566342 3.776580 2.724932 9 C 2.937178 3.615443 2.810404 3.546511 2.773594 10 H 3.625388 4.461456 2.935738 4.078146 3.269944 11 H 2.880567 3.034410 4.080569 4.300986 3.577877 12 H 3.578196 4.151951 4.183471 5.087656 4.130560 13 C 2.811127 3.327369 3.514048 4.161687 3.285951 14 C 2.770963 3.257274 2.519606 2.597720 2.200000 15 H 3.542504 4.066153 2.672647 2.726711 2.595111 16 H 2.809804 2.922745 3.188059 2.676792 2.521043 6 7 8 9 10 6 C 0.000000 7 H 1.074539 0.000000 8 H 1.073734 1.808694 0.000000 9 C 2.802627 3.567321 2.909086 0.000000 10 H 3.329766 4.151777 3.075879 1.076672 0.000000 11 H 2.513170 2.622289 3.185562 2.134671 3.060573 12 H 2.621413 2.797571 2.667411 2.133602 2.431597 13 C 2.220001 2.615710 2.549451 1.383261 2.112326 14 C 3.276801 4.118686 3.596607 1.385843 2.118888 15 H 4.151859 5.076025 4.316379 2.142526 2.453490 16 H 3.507602 4.172463 4.098424 2.131261 3.063790 11 12 13 14 15 11 H 0.000000 12 H 1.810229 0.000000 13 C 1.073209 1.073487 0.000000 14 C 2.723317 3.391643 2.427506 0.000000 15 H 3.777077 4.269913 3.395981 1.074153 0.000000 16 H 2.565443 3.766892 2.709630 1.073380 1.809354 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 -1.436467 0.003885 -0.308127 2 1 0 -1.790242 -0.014277 -1.325104 3 1 0 -0.884336 -1.235640 1.334844 4 1 0 -1.378908 -2.133119 -0.156608 5 6 0 -1.077858 -1.198750 0.279574 6 6 0 -1.070725 1.227087 0.225848 7 1 0 -1.342573 2.133286 -0.283598 8 1 0 -0.945773 1.329527 1.287356 9 6 0 1.435132 -0.025346 0.308380 10 1 0 1.802185 -0.052023 1.320201 11 1 0 0.939111 1.310976 -1.280654 12 1 0 1.397775 2.107723 0.278754 13 6 0 1.102892 1.206883 -0.225136 14 6 0 1.049689 -1.219420 -0.279993 15 1 0 1.329578 -2.159909 0.156984 16 1 0 0.857201 -1.252573 -1.335452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5265159 3.6534072 2.3188447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2011821101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000391 -0.000039 0.004001 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. 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) = -231.614377453 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0024 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 -0.000066106 -0.001147052 -0.000973826 2 1 0.000326345 0.000645374 -0.000527775 3 1 -0.000615016 -0.000029318 0.000189121 4 1 -0.000288570 -0.000743337 0.000978719 5 6 0.012804626 -0.003798997 0.003822371 6 6 0.007122732 0.003610479 0.002020961 7 1 0.000280238 0.000156250 0.000170957 8 1 0.002577478 0.000485764 0.000692853 9 6 0.002246430 -0.001141824 0.002108567 10 1 -0.000619629 0.000617240 0.000354557 11 1 0.000117644 0.000636088 -0.000308924 12 1 0.000050499 -0.000211859 -0.000453456 13 6 -0.011605551 0.005141069 -0.002683051 14 6 -0.013193448 -0.003416627 -0.004252975 15 1 0.000455357 -0.000718660 -0.000921531 16 1 0.000406969 -0.000084591 -0.000216567 ------------------------------------------------------------------- Cartesian Forces: Max 0.013193448 RMS 0.003707587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012092369 RMS 0.001966158 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.75D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.4270D+00 9.4337D-01 Trust test= 9.06D-01 RLast= 3.14D-01 DXMaxT set to 9.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01753 0.01817 0.02181 0.02621 Eigenvalues --- 0.03000 0.03778 0.04501 0.05569 0.05770 Eigenvalues --- 0.06482 0.06541 0.06961 0.07927 0.07950 Eigenvalues --- 0.08033 0.08859 0.09103 0.09594 0.10549 Eigenvalues --- 0.14878 0.15036 0.15563 0.16277 0.16653 Eigenvalues --- 0.21346 0.32809 0.34665 0.35394 0.36483 Eigenvalues --- 0.36511 0.36571 0.36595 0.36596 0.36621 Eigenvalues --- 0.36836 0.37663 0.38026 0.45101 0.58314 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.61196205D-04 EMin= 7.45055249D-03 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.02838112 RMS(Int)= 0.00040529 Iteration 2 RMS(Cart)= 0.00046343 RMS(Int)= 0.00013965 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013965 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03506 -0.00059 0.00000 -0.00213 -0.00213 2.03293 R2 2.61870 -0.00453 0.00001 -0.00732 -0.00737 2.61133 R3 2.61515 -0.00439 0.00001 -0.00747 -0.00744 2.60771 R4 2.02862 -0.00029 0.00000 -0.00152 -0.00153 2.02710 R5 2.02997 -0.00017 0.00000 0.00000 0.00000 2.02997 R6 4.15740 -0.01209 0.00000 0.00000 0.00000 4.15740 R7 2.03058 -0.00012 0.00000 -0.00005 -0.00005 2.03053 R8 2.02906 -0.00046 0.00000 -0.00218 -0.00219 2.02688 R9 4.74920 -0.00252 0.00003 0.02307 0.02308 4.77229 R10 4.19519 -0.00871 0.00000 0.00000 0.00000 4.19519 R11 2.03462 -0.00053 0.00000 -0.00193 -0.00193 2.03269 R12 2.61398 -0.00417 0.00001 -0.00665 -0.00657 2.60741 R13 2.61886 -0.00455 0.00001 -0.00713 -0.00715 2.61172 R14 2.02807 0.00098 0.00000 -0.00029 -0.00014 2.02793 R15 2.02860 0.00041 0.00000 0.00186 0.00186 2.03045 R16 2.02986 -0.00013 0.00000 0.00009 0.00009 2.02995 R17 2.02839 -0.00029 0.00000 -0.00137 -0.00137 2.02703 A1 2.06108 0.00005 0.00000 -0.00060 -0.00055 2.06053 A2 2.05568 0.00111 0.00000 0.00588 0.00601 2.06169 A3 2.13537 -0.00126 0.00000 -0.00463 -0.00483 2.13054 A4 2.08676 -0.00004 0.00000 0.00095 0.00092 2.08768 A5 2.10615 -0.00079 0.00000 -0.00755 -0.00744 2.09871 A6 1.72191 0.00122 0.00000 0.01337 0.01292 1.73483 A7 2.00400 0.00048 0.00000 0.00278 0.00273 2.00673 A8 1.64624 -0.00040 -0.00001 -0.00265 -0.00247 1.64377 A9 1.73105 -0.00004 -0.00001 -0.00227 -0.00211 1.72895 A10 2.08935 -0.00076 0.00001 0.00562 0.00541 2.09476 A11 2.09041 0.00107 0.00001 0.00489 0.00460 2.09501 A12 1.58036 -0.00103 -0.00001 -0.02145 -0.02155 1.55881 A13 1.74400 -0.00002 -0.00001 -0.00660 -0.00692 1.73708 A14 2.00170 0.00037 0.00001 0.00897 0.00859 2.01029 A15 1.46055 0.00024 0.00000 0.00333 0.00354 1.46409 A16 1.73054 0.00003 -0.00001 -0.01314 -0.01304 1.71750 A17 2.09021 -0.00089 -0.00002 -0.02015 -0.02046 2.06974 A18 1.65867 -0.00144 -0.00002 -0.02175 -0.02154 1.63713 A19 2.05603 0.00113 0.00000 0.00371 0.00376 2.05979 A20 2.06287 -0.00030 0.00000 -0.00271 -0.00269 2.06018 A21 2.13767 -0.00098 0.00000 -0.00406 -0.00424 2.13342 A22 1.73648 -0.00037 -0.00001 -0.00283 -0.00323 1.73325 A23 1.73753 -0.00028 -0.00001 -0.00910 -0.00888 1.72866 A24 2.09716 -0.00098 0.00000 0.00056 0.00070 2.09786 A25 2.09500 -0.00068 0.00000 -0.00131 -0.00133 2.09367 A26 2.00665 0.00081 0.00000 0.00051 0.00046 2.00711 A27 1.72429 0.00041 0.00000 0.01406 0.01376 1.73804 A28 1.72819 -0.00008 0.00000 -0.00048 -0.00032 1.72787 A29 1.64784 0.00023 -0.00001 -0.00533 -0.00524 1.64260 A30 2.10507 -0.00070 0.00000 -0.00767 -0.00759 2.09748 A31 2.08743 0.00004 0.00000 0.00106 0.00103 2.08847 A32 2.00391 0.00042 0.00000 0.00282 0.00279 2.00670 D1 -2.95928 0.00060 0.00001 0.02872 0.02859 -2.93069 D2 -0.27430 -0.00014 0.00002 0.01993 0.01998 -0.25433 D3 1.57819 0.00035 0.00002 0.02353 0.02344 1.60163 D4 0.45352 0.00087 -0.00001 0.02500 0.02494 0.47846 D5 3.13849 0.00013 0.00001 0.01621 0.01633 -3.12836 D6 -1.29219 0.00062 0.00000 0.01981 0.01979 -1.27240 D7 0.23317 -0.00024 -0.00001 -0.00541 -0.00557 0.22760 D8 2.88083 0.00140 0.00002 0.04121 0.04131 2.92214 D9 -1.21609 0.00003 0.00000 0.00339 0.00322 -1.21288 D10 -1.62742 0.00000 0.00000 0.01270 0.01274 -1.61469 D11 3.10435 -0.00066 0.00000 -0.00265 -0.00289 3.10147 D12 -0.53118 0.00098 0.00004 0.04397 0.04399 -0.48719 D13 1.65509 -0.00039 0.00001 0.00615 0.00590 1.66099 D14 1.24376 -0.00042 0.00002 0.01546 0.01542 1.25918 D15 1.01105 0.00033 -0.00003 -0.03911 -0.03925 0.97180 D16 -3.12343 -0.00031 -0.00002 -0.04324 -0.04331 3.11645 D17 -1.09873 0.00016 -0.00003 -0.04156 -0.04162 -1.14036 D18 -1.09725 0.00024 -0.00003 -0.04189 -0.04198 -1.13923 D19 1.05146 -0.00040 -0.00003 -0.04602 -0.04604 1.00542 D20 3.07615 0.00007 -0.00003 -0.04434 -0.04435 3.03180 D21 -3.12216 -0.00016 -0.00002 -0.04380 -0.04391 3.11712 D22 -0.97345 -0.00080 -0.00002 -0.04793 -0.04797 -1.02141 D23 1.05125 -0.00033 -0.00003 -0.04625 -0.04628 1.00497 D24 -0.90055 -0.00173 -0.00002 -0.04476 -0.04484 -0.94539 D25 -3.04505 -0.00081 -0.00002 -0.03970 -0.03978 -3.08483 D26 -3.03920 -0.00093 -0.00002 -0.04464 -0.04460 -3.08380 D27 1.09948 -0.00001 -0.00002 -0.03958 -0.03953 1.05994 D28 1.21880 -0.00100 -0.00002 -0.04670 -0.04677 1.17203 D29 -0.92571 -0.00008 -0.00002 -0.04164 -0.04171 -0.96742 D30 -1.64673 0.00117 0.00001 0.02527 0.02516 -1.62157 D31 2.90983 -0.00159 -0.00001 0.01148 0.01158 2.92141 D32 0.21938 0.00035 -0.00001 0.01197 0.01190 0.23129 D33 1.24438 0.00044 0.00002 0.01078 0.01057 1.25495 D34 -0.48224 -0.00232 0.00000 -0.00300 -0.00302 -0.48526 D35 3.11049 -0.00037 0.00000 -0.00252 -0.00269 3.10781 D36 1.59222 -0.00053 0.00001 0.01240 0.01239 1.60461 D37 -0.25802 -0.00047 0.00002 0.00624 0.00629 -0.25173 D38 -2.94176 0.00000 0.00000 0.01490 0.01483 -2.92693 D39 -1.29796 0.00000 0.00000 0.02607 0.02610 -1.27186 D40 3.13498 0.00007 0.00001 0.01990 0.02001 -3.12819 D41 0.45125 0.00054 -0.00001 0.02857 0.02854 0.47979 Item Value Threshold Converged? Maximum Force 0.004512 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.096001 0.001800 NO RMS Displacement 0.028376 0.001200 NO Predicted change in Energy=-3.458818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501296 0.025276 0.188582 2 1 0 -1.852978 0.033484 1.205220 3 1 0 -0.954992 1.285473 -1.435823 4 1 0 -1.393654 2.155455 0.090105 5 6 0 -1.122315 1.227379 -0.377853 6 6 0 -1.160237 -1.188670 -0.372003 7 1 0 -1.440753 -2.103946 0.116009 8 1 0 -1.001183 -1.265726 -1.429920 9 6 0 1.374077 -0.007756 -0.447656 10 1 0 1.729971 -0.003164 -1.462714 11 1 0 0.842480 -1.300135 1.162361 12 1 0 1.276354 -2.135084 -0.385307 13 6 0 1.007667 -1.217659 0.105228 14 6 0 1.019953 1.200569 0.122115 15 1 0 1.312678 2.123412 -0.343272 16 1 0 0.852828 1.259884 1.180011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 H 2.127261 3.057608 0.000000 4 H 2.135170 2.440743 1.810456 0.000000 5 C 1.381857 2.113143 1.072694 1.074214 0.000000 6 C 1.379943 2.112151 2.700967 3.383963 2.416354 7 H 2.131318 2.434115 3.759296 4.259740 3.382754 8 H 2.129870 3.058997 2.551624 3.764172 2.708706 9 C 2.945108 3.625959 2.841386 3.553731 2.786109 10 H 3.628867 4.467297 2.978311 4.102185 3.290395 11 H 2.863257 3.007634 4.082503 4.253367 3.552605 12 H 3.565367 4.126157 4.216953 5.075794 4.130354 13 C 2.801202 3.310381 3.534478 4.140588 3.278475 14 C 2.782522 3.284652 2.516901 2.595830 2.200000 15 H 3.550140 4.097194 2.652949 2.740999 2.594853 16 H 2.837092 2.970872 3.179852 2.652664 2.515788 6 7 8 9 10 6 C 0.000000 7 H 1.074511 0.000000 8 H 1.072578 1.812658 0.000000 9 C 2.796967 3.554574 2.861676 0.000000 10 H 3.308833 4.118148 3.009044 1.075651 0.000000 11 H 2.525385 2.637065 3.181225 2.131899 3.059541 12 H 2.613972 2.763142 2.652202 2.130483 2.431390 13 C 2.219999 2.603916 2.528728 1.379783 2.110726 14 C 3.271979 4.120064 3.546324 1.382061 2.113003 15 H 4.133524 5.065853 4.245116 2.134606 2.439183 16 H 3.529390 4.208083 4.077720 2.127889 3.057559 11 12 13 14 15 11 H 0.000000 12 H 1.811260 0.000000 13 C 1.073135 1.074470 0.000000 14 C 2.714245 3.383755 2.418318 0.000000 15 H 3.769442 4.258858 3.384810 1.074203 0.000000 16 H 2.560101 3.762366 2.705060 1.072657 1.810396 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 -1.440391 0.014458 -0.307062 2 1 0 -1.800511 0.012735 -1.320773 3 1 0 -0.910804 -1.255369 1.315379 4 1 0 -1.382505 -2.117493 -0.205145 5 6 0 -1.085390 -1.195262 0.258695 6 6 0 -1.066036 1.220992 0.248253 7 1 0 -1.328762 2.141772 -0.239307 8 1 0 -0.896511 1.296192 1.304676 9 6 0 1.440088 -0.019606 0.305589 10 1 0 1.804103 -0.030782 1.317712 11 1 0 0.926084 1.282071 -1.302649 12 1 0 1.392346 2.109324 0.239724 13 6 0 1.097950 1.197637 -0.246736 14 6 0 1.052730 -1.220228 -0.258816 15 1 0 1.327296 -2.148904 0.206035 16 1 0 0.875557 -1.277500 -1.315188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562480 3.6479288 2.3226666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5073293002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000094 -0.000549 0.000909 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.614750125 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546890 -0.002130926 -0.000068353 2 1 0.000161312 -0.000057271 0.000224369 3 1 -0.000086400 0.000179895 -0.000294441 4 1 -0.000270786 -0.000224725 0.000160746 5 6 0.013679424 0.000645322 0.002459313 6 6 0.009614874 0.000420551 0.003743223 7 1 -0.000466873 0.000193245 -0.000536950 8 1 0.000537310 0.000123686 -0.000000348 9 6 0.000753699 -0.001721582 0.000156691 10 1 -0.000156976 0.000034104 -0.000362058 11 1 -0.000339349 0.000550738 -0.000339071 12 1 -0.000049481 0.000113601 0.000158200 13 6 -0.009735359 0.000991210 -0.002943069 14 6 -0.013539230 0.000952309 -0.002549048 15 1 0.000340731 -0.000194248 -0.000107663 16 1 0.000103995 0.000124092 0.000298458 ------------------------------------------------------------------- Cartesian Forces: Max 0.013679424 RMS 0.003553104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012629474 RMS 0.001683416 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.73D-04 DEPred=-3.46D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.5866D+00 6.1580D-01 Trust test= 1.08D+00 RLast= 2.05D-01 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.01738 0.01802 0.02168 0.02763 Eigenvalues --- 0.02982 0.03806 0.04500 0.05578 0.05864 Eigenvalues --- 0.06398 0.06694 0.07005 0.07832 0.07962 Eigenvalues --- 0.08031 0.08869 0.09126 0.09629 0.10501 Eigenvalues --- 0.14513 0.14989 0.15503 0.16088 0.16677 Eigenvalues --- 0.21400 0.32863 0.34673 0.35393 0.36467 Eigenvalues --- 0.36510 0.36595 0.36596 0.36609 0.36654 Eigenvalues --- 0.36827 0.37747 0.39355 0.45131 0.57582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70383993D-05 EMin= 6.70239710D-03 Quartic linear search produced a step of 0.14979. Iteration 1 RMS(Cart)= 0.00855525 RMS(Int)= 0.00004779 Iteration 2 RMS(Cart)= 0.00004015 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003112 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00016 -0.00032 0.00053 0.00021 2.03313 R2 2.61133 0.00088 -0.00110 0.00556 0.00444 2.61577 R3 2.60771 -0.00135 -0.00111 -0.00276 -0.00387 2.60384 R4 2.02710 0.00029 -0.00023 0.00090 0.00067 2.02777 R5 2.02997 -0.00006 0.00000 -0.00007 -0.00007 2.02990 R6 4.15740 -0.01263 0.00000 0.00000 0.00000 4.15740 R7 2.03053 -0.00029 -0.00001 -0.00077 -0.00078 2.02975 R8 2.02688 0.00007 -0.00033 0.00035 0.00002 2.02690 R9 4.77229 -0.00266 0.00346 -0.01037 -0.00692 4.76537 R10 4.19519 -0.00831 0.00000 0.00000 0.00000 4.19519 R11 2.03269 0.00029 -0.00029 0.00091 0.00063 2.03331 R12 2.60741 -0.00075 -0.00098 -0.00194 -0.00291 2.60450 R13 2.61172 0.00082 -0.00107 0.00470 0.00362 2.61534 R14 2.02793 0.00100 -0.00002 -0.00032 -0.00030 2.02763 R15 2.03045 -0.00018 0.00028 -0.00052 -0.00024 2.03021 R16 2.02995 -0.00003 0.00001 0.00000 0.00002 2.02997 R17 2.02703 0.00029 -0.00020 0.00089 0.00069 2.02772 A1 2.06053 0.00011 -0.00008 0.00031 0.00024 2.06077 A2 2.06169 0.00006 0.00090 -0.00078 0.00014 2.06183 A3 2.13054 -0.00020 -0.00072 -0.00036 -0.00113 2.12941 A4 2.08768 -0.00013 0.00014 0.00171 0.00184 2.08952 A5 2.09871 -0.00014 -0.00111 -0.00355 -0.00465 2.09406 A6 1.73483 0.00063 0.00194 0.00217 0.00400 1.73883 A7 2.00673 0.00008 0.00041 -0.00029 0.00010 2.00683 A8 1.64377 -0.00009 -0.00037 0.00074 0.00041 1.64418 A9 1.72895 -0.00016 -0.00032 0.00198 0.00171 1.73066 A10 2.09476 -0.00025 0.00081 0.00185 0.00263 2.09739 A11 2.09501 0.00034 0.00069 -0.00110 -0.00047 2.09454 A12 1.55881 -0.00082 -0.00323 -0.00413 -0.00739 1.55142 A13 1.73708 -0.00020 -0.00104 -0.00054 -0.00164 1.73544 A14 2.01029 -0.00001 0.00129 -0.00027 0.00095 2.01124 A15 1.46409 0.00059 0.00053 0.00570 0.00629 1.47038 A16 1.71750 0.00051 -0.00195 0.00275 0.00081 1.71832 A17 2.06974 0.00002 -0.00307 -0.00164 -0.00479 2.06495 A18 1.63713 -0.00046 -0.00323 -0.00348 -0.00666 1.63047 A19 2.05979 0.00024 0.00056 0.00055 0.00112 2.06091 A20 2.06018 -0.00016 -0.00040 0.00041 0.00001 2.06019 A21 2.13342 -0.00009 -0.00064 -0.00169 -0.00237 2.13106 A22 1.73325 -0.00072 -0.00048 0.00144 0.00087 1.73412 A23 1.72866 -0.00003 -0.00133 -0.00017 -0.00145 1.72720 A24 2.09786 -0.00101 0.00010 -0.00176 -0.00162 2.09624 A25 2.09367 -0.00005 -0.00020 0.00229 0.00208 2.09575 A26 2.00711 0.00036 0.00007 0.00128 0.00133 2.00844 A27 1.73804 -0.00011 0.00206 0.00066 0.00266 1.74071 A28 1.72787 -0.00029 -0.00005 0.00314 0.00313 1.73100 A29 1.64260 0.00065 -0.00079 0.00102 0.00025 1.64285 A30 2.09748 -0.00001 -0.00114 -0.00288 -0.00401 2.09347 A31 2.08847 -0.00011 0.00015 0.00109 0.00123 2.08970 A32 2.00670 0.00001 0.00042 -0.00030 0.00011 2.00680 D1 -2.93069 0.00009 0.00428 0.00187 0.00612 -2.92457 D2 -0.25433 -0.00034 0.00299 -0.00339 -0.00038 -0.25471 D3 1.60163 -0.00016 0.00351 -0.00080 0.00268 1.60432 D4 0.47846 0.00021 0.00374 0.00558 0.00930 0.48776 D5 -3.12836 -0.00021 0.00245 0.00033 0.00280 -3.12556 D6 -1.27240 -0.00004 0.00296 0.00292 0.00587 -1.26653 D7 0.22760 0.00012 -0.00083 0.00638 0.00552 0.23313 D8 2.92214 0.00030 0.00619 0.00756 0.01376 2.93589 D9 -1.21288 -0.00011 0.00048 0.00236 0.00280 -1.21008 D10 -1.61469 -0.00028 0.00191 0.00280 0.00473 -1.60996 D11 3.10147 0.00000 -0.00043 0.00283 0.00235 3.10382 D12 -0.48719 0.00019 0.00659 0.00401 0.01058 -0.47660 D13 1.66099 -0.00022 0.00088 -0.00119 -0.00037 1.66062 D14 1.25918 -0.00039 0.00231 -0.00076 0.00155 1.26073 D15 0.97180 -0.00013 -0.00588 -0.00434 -0.01025 0.96155 D16 3.11645 -0.00026 -0.00649 -0.00624 -0.01273 3.10372 D17 -1.14036 -0.00015 -0.00623 -0.00583 -0.01207 -1.15243 D18 -1.13923 -0.00010 -0.00629 -0.00668 -0.01299 -1.15222 D19 1.00542 -0.00023 -0.00690 -0.00858 -0.01547 0.98995 D20 3.03180 -0.00012 -0.00664 -0.00817 -0.01481 3.01699 D21 3.11712 -0.00014 -0.00658 -0.00686 -0.01345 3.10367 D22 -1.02141 -0.00027 -0.00719 -0.00875 -0.01593 -1.03735 D23 1.00497 -0.00016 -0.00693 -0.00834 -0.01528 0.98969 D24 -0.94539 -0.00058 -0.00672 -0.00536 -0.01209 -0.95748 D25 -3.08483 -0.00031 -0.00596 -0.00814 -0.01412 -3.09895 D26 -3.08380 -0.00041 -0.00668 -0.00797 -0.01463 -3.09843 D27 1.05994 -0.00013 -0.00592 -0.01075 -0.01666 1.04328 D28 1.17203 -0.00038 -0.00701 -0.00741 -0.01442 1.15761 D29 -0.96742 -0.00011 -0.00625 -0.01019 -0.01644 -0.98386 D30 -1.62157 0.00060 0.00377 0.00417 0.00792 -1.61364 D31 2.92141 -0.00162 0.00173 0.01057 0.01233 2.93374 D32 0.23129 0.00008 0.00178 0.00567 0.00744 0.23873 D33 1.25495 0.00053 0.00158 0.00106 0.00260 1.25755 D34 -0.48526 -0.00168 -0.00045 0.00746 0.00701 -0.47825 D35 3.10781 0.00001 -0.00040 0.00256 0.00212 3.10993 D36 1.60461 -0.00085 0.00186 -0.00018 0.00167 1.60628 D37 -0.25173 -0.00042 0.00094 -0.00340 -0.00245 -0.25418 D38 -2.92693 -0.00017 0.00222 0.00173 0.00393 -2.92300 D39 -1.27186 -0.00084 0.00391 0.00291 0.00683 -1.26503 D40 -3.12819 -0.00042 0.00300 -0.00031 0.00271 -3.12548 D41 0.47979 -0.00017 0.00428 0.00482 0.00909 0.48888 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.025969 0.001800 NO RMS Displacement 0.008550 0.001200 NO Predicted change in Energy=-3.485491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503115 0.020643 0.189078 2 1 0 -1.854049 0.023689 1.206118 3 1 0 -0.961427 1.294023 -1.431195 4 1 0 -1.395802 2.150695 0.103847 5 6 0 -1.122973 1.227365 -0.372474 6 6 0 -1.160105 -1.188208 -0.376267 7 1 0 -1.441100 -2.107430 0.103065 8 1 0 -0.989451 -1.257048 -1.432954 9 6 0 1.376088 -0.011171 -0.448676 10 1 0 1.729628 -0.011399 -1.464917 11 1 0 0.832441 -1.288444 1.166073 12 1 0 1.273881 -2.137592 -0.372316 13 6 0 1.005875 -1.215621 0.109711 14 6 0 1.021809 1.201385 0.116644 15 1 0 1.316491 2.119909 -0.356019 16 1 0 0.860408 1.267998 1.175364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 H 2.130776 3.060382 0.000000 4 H 2.134456 2.439087 1.810780 0.000000 5 C 1.384206 2.115481 1.073047 1.074176 0.000000 6 C 1.377894 2.110496 2.704407 3.381469 2.415862 7 H 2.130713 2.434938 3.762170 4.258366 3.383519 8 H 2.127754 3.058189 2.551225 3.760265 2.704581 9 C 2.949161 3.629510 2.851815 3.558415 2.790177 10 H 3.631440 4.469720 2.991160 4.111445 3.296256 11 H 2.850096 2.990071 4.078344 4.233328 3.538370 12 H 3.561580 4.116617 4.230107 5.073790 4.131325 13 C 2.798156 3.304113 3.541607 4.135236 3.276077 14 C 2.788304 3.293096 2.517460 2.597344 2.200000 15 H 3.557278 4.109347 2.650849 2.751174 2.597670 16 H 2.848666 2.986223 3.180237 2.649111 2.516198 6 7 8 9 10 6 C 0.000000 7 H 1.074098 0.000000 8 H 1.072591 1.812868 0.000000 9 C 2.796951 3.554612 2.848998 0.000000 10 H 3.304632 4.111621 2.990995 1.075982 0.000000 11 H 2.521725 2.640021 3.174148 2.129411 3.059068 12 H 2.612591 2.756450 2.650092 2.130245 2.433554 13 C 2.219999 2.604430 2.522471 1.378243 2.110314 14 C 3.273204 4.124847 3.534164 1.383977 2.114991 15 H 4.132503 5.068083 4.228593 2.133926 2.437788 16 H 3.538782 4.223776 4.074453 2.130658 3.059981 11 12 13 14 15 11 H 0.000000 12 H 1.811784 0.000000 13 C 1.072978 1.074340 0.000000 14 C 2.708581 3.383991 2.417069 0.000000 15 H 3.764032 4.257746 3.382181 1.074213 0.000000 16 H 2.556612 3.763551 2.706500 1.073022 1.810772 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 -1.442459 0.009284 -0.306270 2 1 0 -1.802658 0.010363 -1.320069 3 1 0 -0.908060 -1.270176 1.311632 4 1 0 -1.371140 -2.122138 -0.217629 5 6 0 -1.078086 -1.202753 0.254288 6 6 0 -1.073499 1.213104 0.253442 7 1 0 -1.342954 2.136128 -0.225209 8 1 0 -0.892048 1.280997 1.308390 9 6 0 1.442563 -0.007422 0.305218 10 1 0 1.805313 -0.011366 1.318201 11 1 0 0.906324 1.275975 -1.307150 12 1 0 1.376368 2.120298 0.225409 13 6 0 1.088107 1.202178 -0.252261 14 6 0 1.062273 -1.214752 -0.254358 15 1 0 1.345364 -2.137327 0.217498 16 1 0 0.890093 -1.280582 -1.311428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590497 3.6442157 2.3218655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4871414673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000027 -0.000361 -0.003216 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.614792748 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201002 -0.000492483 -0.000318004 2 1 0.000009195 0.000094650 0.000063287 3 1 -0.000181594 -0.000071490 0.000004992 4 1 -0.000186641 0.000020425 -0.000045897 5 6 0.014057946 0.000011832 0.003197243 6 6 0.009356606 -0.000085287 0.002695305 7 1 -0.000417117 -0.000019633 -0.000317475 8 1 0.000085001 -0.000038449 -0.000007448 9 6 -0.000220260 -0.000751499 0.000234471 10 1 -0.000005988 0.000070681 -0.000017714 11 1 -0.000087580 0.000288519 -0.000237921 12 1 -0.000105616 0.000050225 0.000097275 13 6 -0.008830859 0.000414064 -0.002374032 14 6 -0.014053732 0.000562470 -0.003054398 15 1 0.000177782 0.000017055 0.000072630 16 1 0.000201855 -0.000071079 0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.014057946 RMS 0.003521644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013581497 RMS 0.001720983 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.26D-05 DEPred=-3.49D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.5866D+00 1.9982D-01 Trust test= 1.22D+00 RLast= 6.66D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00642 0.01728 0.01793 0.02126 0.02671 Eigenvalues --- 0.02969 0.03751 0.04487 0.05514 0.05926 Eigenvalues --- 0.06298 0.06729 0.07050 0.07632 0.07962 Eigenvalues --- 0.08011 0.08750 0.09171 0.09604 0.10215 Eigenvalues --- 0.14121 0.14975 0.15463 0.16232 0.17370 Eigenvalues --- 0.21354 0.32779 0.34673 0.35446 0.36456 Eigenvalues --- 0.36509 0.36594 0.36596 0.36610 0.36656 Eigenvalues --- 0.36871 0.37749 0.38004 0.45513 0.58061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.19483485D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28555 -0.28555 Iteration 1 RMS(Cart)= 0.00283623 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00006 0.00006 0.00010 0.00016 2.03330 R2 2.61577 -0.00015 0.00127 -0.00017 0.00110 2.61687 R3 2.60384 -0.00031 -0.00111 -0.00031 -0.00142 2.60243 R4 2.02777 -0.00004 0.00019 -0.00028 -0.00009 2.02768 R5 2.02990 0.00004 -0.00002 0.00016 0.00014 2.03004 R6 4.15740 -0.01358 0.00000 0.00000 0.00000 4.15740 R7 2.02975 -0.00002 -0.00022 0.00000 -0.00022 2.02953 R8 2.02690 0.00002 0.00001 0.00009 0.00010 2.02700 R9 4.76537 -0.00219 -0.00197 -0.00283 -0.00481 4.76056 R10 4.19519 -0.00794 0.00000 0.00000 0.00000 4.19519 R11 2.03331 0.00001 0.00018 -0.00009 0.00009 2.03340 R12 2.60450 -0.00025 -0.00083 -0.00085 -0.00168 2.60283 R13 2.61534 0.00029 0.00103 0.00059 0.00163 2.61697 R14 2.02763 0.00076 -0.00008 -0.00038 -0.00045 2.02718 R15 2.03021 -0.00011 -0.00007 -0.00031 -0.00038 2.02982 R16 2.02997 0.00003 0.00001 0.00010 0.00011 2.03008 R17 2.02772 -0.00003 0.00020 -0.00024 -0.00004 2.02768 A1 2.06077 -0.00012 0.00007 -0.00117 -0.00110 2.05967 A2 2.06183 0.00010 0.00004 0.00070 0.00075 2.06258 A3 2.12941 0.00002 -0.00032 0.00069 0.00036 2.12977 A4 2.08952 -0.00031 0.00052 -0.00166 -0.00114 2.08837 A5 2.09406 0.00005 -0.00133 0.00016 -0.00117 2.09289 A6 1.73883 0.00070 0.00114 -0.00001 0.00112 1.73995 A7 2.00683 0.00006 0.00003 -0.00022 -0.00020 2.00663 A8 1.64418 -0.00009 0.00012 0.00184 0.00197 1.64615 A9 1.73066 -0.00021 0.00049 0.00200 0.00250 1.73315 A10 2.09739 -0.00008 0.00075 0.00016 0.00091 2.09830 A11 2.09454 0.00021 -0.00013 -0.00003 -0.00018 2.09437 A12 1.55142 -0.00081 -0.00211 -0.00085 -0.00296 1.54846 A13 1.73544 -0.00043 -0.00047 -0.00041 -0.00088 1.73455 A14 2.01124 -0.00008 0.00027 -0.00094 -0.00066 2.01058 A15 1.47038 0.00046 0.00180 0.00301 0.00482 1.47519 A16 1.71832 0.00045 0.00023 0.00267 0.00290 1.72122 A17 2.06495 0.00025 -0.00137 -0.00005 -0.00143 2.06351 A18 1.63047 -0.00010 -0.00190 -0.00035 -0.00224 1.62823 A19 2.06091 0.00013 0.00032 0.00085 0.00117 2.06208 A20 2.06019 -0.00036 0.00000 -0.00050 -0.00049 2.05970 A21 2.13106 0.00026 -0.00068 0.00004 -0.00064 2.13042 A22 1.73412 -0.00119 0.00025 -0.00002 0.00022 1.73434 A23 1.72720 0.00007 -0.00041 -0.00043 -0.00084 1.72636 A24 2.09624 -0.00081 -0.00046 -0.00084 -0.00130 2.09494 A25 2.09575 0.00015 0.00059 0.00117 0.00177 2.09752 A26 2.00844 0.00006 0.00038 0.00045 0.00082 2.00926 A27 1.74071 0.00008 0.00076 -0.00066 0.00009 1.74080 A28 1.73100 -0.00048 0.00089 0.00195 0.00285 1.73384 A29 1.64285 0.00065 0.00007 0.00213 0.00220 1.64505 A30 2.09347 0.00016 -0.00114 0.00036 -0.00079 2.09268 A31 2.08970 -0.00026 0.00035 -0.00157 -0.00122 2.08848 A32 2.00680 -0.00001 0.00003 -0.00032 -0.00030 2.00651 D1 -2.92457 0.00019 0.00175 0.00259 0.00433 -2.92024 D2 -0.25471 -0.00027 -0.00011 -0.00159 -0.00170 -0.25641 D3 1.60432 -0.00004 0.00077 0.00087 0.00163 1.60595 D4 0.48776 0.00016 0.00266 0.00154 0.00419 0.49195 D5 -3.12556 -0.00029 0.00080 -0.00264 -0.00184 -3.12740 D6 -1.26653 -0.00007 0.00168 -0.00018 0.00149 -1.26504 D7 0.23313 0.00003 0.00158 0.00202 0.00360 0.23672 D8 2.93589 0.00013 0.00393 -0.00032 0.00361 2.93950 D9 -1.21008 -0.00004 0.00080 -0.00095 -0.00016 -1.21024 D10 -1.60996 -0.00020 0.00135 -0.00099 0.00037 -1.60959 D11 3.10382 0.00002 0.00067 0.00280 0.00346 3.10728 D12 -0.47660 0.00012 0.00302 0.00046 0.00348 -0.47312 D13 1.66062 -0.00005 -0.00011 -0.00018 -0.00030 1.66032 D14 1.26073 -0.00021 0.00044 -0.00021 0.00023 1.26097 D15 0.96155 -0.00029 -0.00293 -0.00020 -0.00313 0.95842 D16 3.10372 -0.00025 -0.00364 0.00057 -0.00306 3.10065 D17 -1.15243 -0.00020 -0.00345 0.00102 -0.00243 -1.15486 D18 -1.15222 -0.00009 -0.00371 0.00107 -0.00264 -1.15486 D19 0.98995 -0.00004 -0.00442 0.00184 -0.00257 0.98738 D20 3.01699 0.00001 -0.00423 0.00229 -0.00194 3.01505 D21 3.10367 -0.00009 -0.00384 0.00057 -0.00327 3.10040 D22 -1.03735 -0.00005 -0.00455 0.00135 -0.00320 -1.04055 D23 0.98969 0.00000 -0.00436 0.00180 -0.00257 0.98712 D24 -0.95748 -0.00027 -0.00345 0.00022 -0.00324 -0.96072 D25 -3.09895 -0.00011 -0.00403 -0.00089 -0.00492 -3.10387 D26 -3.09843 -0.00020 -0.00418 -0.00061 -0.00479 -3.10323 D27 1.04328 -0.00003 -0.00476 -0.00172 -0.00647 1.03681 D28 1.15761 -0.00015 -0.00412 0.00004 -0.00408 1.15353 D29 -0.98386 0.00002 -0.00469 -0.00107 -0.00576 -0.98962 D30 -1.61364 0.00053 0.00226 -0.00072 0.00154 -1.61210 D31 2.93374 -0.00161 0.00352 0.00127 0.00480 2.93854 D32 0.23873 -0.00011 0.00213 -0.00085 0.00128 0.24001 D33 1.25755 0.00062 0.00074 0.00088 0.00162 1.25918 D34 -0.47825 -0.00152 0.00200 0.00287 0.00488 -0.47337 D35 3.10993 -0.00002 0.00061 0.00075 0.00136 3.11129 D36 1.60628 -0.00080 0.00048 0.00107 0.00155 1.60783 D37 -0.25418 -0.00033 -0.00070 -0.00097 -0.00167 -0.25585 D38 -2.92300 -0.00006 0.00112 0.00276 0.00388 -2.91912 D39 -1.26503 -0.00097 0.00195 -0.00073 0.00122 -1.26380 D40 -3.12548 -0.00049 0.00077 -0.00277 -0.00199 -3.12748 D41 0.48888 -0.00022 0.00260 0.00095 0.00355 0.49244 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.009798 0.001800 NO RMS Displacement 0.002836 0.001200 NO Predicted change in Energy=-6.778352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502984 0.018976 0.189171 2 1 0 -1.854219 0.021547 1.206199 3 1 0 -0.965134 1.295264 -1.429818 4 1 0 -1.398288 2.149154 0.107004 5 6 0 -1.122935 1.227189 -0.370670 6 6 0 -1.159802 -1.188478 -0.377227 7 1 0 -1.443095 -2.108738 0.098488 8 1 0 -0.985724 -1.255162 -1.433549 9 6 0 1.376377 -0.012134 -0.449401 10 1 0 1.729719 -0.013000 -1.465763 11 1 0 0.828715 -1.283259 1.166499 12 1 0 1.273026 -2.138403 -0.367855 13 6 0 1.005756 -1.214647 0.110698 14 6 0 1.022603 1.201909 0.115154 15 1 0 1.319418 2.119427 -0.358257 16 1 0 0.865167 1.269149 1.174409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075974 0.000000 3 H 2.130567 3.059642 0.000000 4 H 2.134332 2.437789 1.810683 0.000000 5 C 1.384788 2.115388 1.073000 1.074249 0.000000 6 C 1.377144 2.110359 2.704592 3.380998 2.415958 7 H 2.130487 2.436013 3.761834 4.258136 3.383936 8 H 2.127017 3.058192 2.550511 3.759372 2.703813 9 C 2.949485 3.630275 2.855378 3.560831 2.790821 10 H 3.631830 4.470479 2.995844 4.114965 3.297716 11 H 2.843907 2.983661 4.075235 4.226527 3.531880 12 H 3.559606 4.113720 4.234052 5.073910 4.131325 13 C 2.796741 3.302690 3.543621 4.134562 3.274997 14 C 2.789875 3.295413 2.519276 2.599626 2.200000 15 H 3.560551 4.113466 2.654556 2.757404 2.600256 16 H 2.853378 2.992087 3.183188 2.652733 2.518250 6 7 8 9 10 6 C 0.000000 7 H 1.073982 0.000000 8 H 1.072644 1.812434 0.000000 9 C 2.796641 3.556031 2.844852 0.000000 10 H 3.303935 4.111660 2.986240 1.076031 0.000000 11 H 2.519182 2.642572 3.170682 2.127634 3.058458 12 H 2.611723 2.756025 2.649107 2.130341 2.435427 13 C 2.219999 2.606994 2.520383 1.377356 2.110285 14 C 3.274032 4.127994 3.531155 1.384839 2.115494 15 H 4.133900 5.071240 4.225847 2.134269 2.437655 16 H 3.542317 4.230343 4.074234 2.130676 3.059716 11 12 13 14 15 11 H 0.000000 12 H 1.811884 0.000000 13 C 1.072738 1.074137 0.000000 14 C 2.705362 3.384331 2.416620 0.000000 15 H 3.760844 4.258094 3.381473 1.074270 0.000000 16 H 2.552681 3.762491 2.705641 1.073000 1.810630 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 -1.442563 0.005334 -0.306050 2 1 0 -1.803305 0.005333 -1.319748 3 1 0 -0.906895 -1.274636 1.310753 4 1 0 -1.365922 -2.125885 -0.220012 5 6 0 -1.073667 -1.206709 0.252972 6 6 0 -1.077798 1.209245 0.254371 7 1 0 -1.353059 2.132231 -0.220776 8 1 0 -0.892955 1.275836 1.308868 9 6 0 1.442805 -0.001186 0.305560 10 1 0 1.805623 -0.002919 1.318576 11 1 0 0.897285 1.273762 -1.308051 12 1 0 1.367461 2.126108 0.220139 13 6 0 1.083255 1.205030 -0.253794 14 6 0 1.067377 -1.211538 -0.252903 15 1 0 1.356173 -2.131971 0.219806 16 1 0 0.899139 -1.278917 -1.310488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600948 3.6434515 2.3217356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4893487670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000104 -0.000042 -0.001820 Ang= 0.21 deg. 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) = -231.614801106 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176269 -0.000084960 -0.000016112 2 1 -0.000017682 -0.000023508 0.000007792 3 1 -0.000009964 -0.000014022 -0.000034022 4 1 -0.000047546 0.000020933 -0.000056337 5 6 0.014230171 -0.000043897 0.003227303 6 6 0.008969334 -0.000155721 0.002162449 7 1 -0.000244923 -0.000072809 -0.000119325 8 1 -0.000015469 -0.000027832 0.000008480 9 6 -0.000214756 -0.000149019 0.000054649 10 1 0.000004220 -0.000002364 0.000026318 11 1 0.000033508 0.000102270 -0.000056868 12 1 -0.000058311 -0.000018216 0.000005313 13 6 -0.008657478 0.000227418 -0.002063014 14 6 -0.014217935 0.000256770 -0.003227154 15 1 0.000031281 0.000013019 0.000050665 16 1 0.000039280 -0.000028061 0.000029862 ------------------------------------------------------------------- Cartesian Forces: Max 0.014230171 RMS 0.003506480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014060598 RMS 0.001748244 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.36D-06 DEPred=-6.78D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.5866D+00 6.9196D-02 Trust test= 1.23D+00 RLast= 2.31D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00678 0.01691 0.01796 0.02032 0.02716 Eigenvalues --- 0.02977 0.03809 0.04423 0.05144 0.05733 Eigenvalues --- 0.06235 0.06533 0.07021 0.07589 0.07952 Eigenvalues --- 0.08058 0.08576 0.09171 0.09533 0.09769 Eigenvalues --- 0.14000 0.15035 0.15484 0.16222 0.16946 Eigenvalues --- 0.21193 0.32507 0.34675 0.35597 0.36412 Eigenvalues --- 0.36493 0.36594 0.36596 0.36611 0.36793 Eigenvalues --- 0.36834 0.37381 0.38301 0.45604 0.58777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.35295129D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44132 -0.53527 0.09395 Iteration 1 RMS(Cart)= 0.00086393 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00005 0.00002 0.00007 2.03337 R2 2.61687 -0.00012 0.00007 0.00054 0.00061 2.61748 R3 2.60243 -0.00004 -0.00026 -0.00014 -0.00040 2.60202 R4 2.02768 0.00003 -0.00010 0.00024 0.00014 2.02782 R5 2.03004 0.00001 0.00007 -0.00006 0.00001 2.03004 R6 4.15740 -0.01406 0.00000 0.00000 0.00000 4.15740 R7 2.02953 0.00007 -0.00002 0.00020 0.00018 2.02971 R8 2.02700 -0.00001 0.00004 -0.00005 0.00000 2.02700 R9 4.76056 -0.00199 -0.00147 0.00087 -0.00060 4.75997 R10 4.19519 -0.00772 0.00000 0.00000 0.00000 4.19519 R11 2.03340 -0.00002 -0.00002 -0.00003 -0.00005 2.03336 R12 2.60283 0.00009 -0.00047 -0.00024 -0.00071 2.60212 R13 2.61697 0.00008 0.00038 -0.00004 0.00034 2.61731 R14 2.02718 0.00079 -0.00017 -0.00001 -0.00019 2.02699 R15 2.02982 0.00000 -0.00015 0.00008 -0.00007 2.02976 R16 2.03008 0.00000 0.00005 -0.00007 -0.00002 2.03005 R17 2.02768 0.00002 -0.00008 0.00020 0.00011 2.02779 A1 2.05967 0.00003 -0.00051 0.00056 0.00005 2.05973 A2 2.06258 0.00004 0.00032 -0.00040 -0.00009 2.06249 A3 2.12977 -0.00007 0.00027 -0.00001 0.00026 2.13003 A4 2.08837 -0.00024 -0.00068 0.00030 -0.00037 2.08800 A5 2.09289 0.00006 -0.00008 0.00008 0.00000 2.09289 A6 1.73995 0.00075 0.00012 -0.00049 -0.00037 1.73958 A7 2.00663 0.00005 -0.00010 -0.00013 -0.00023 2.00640 A8 1.64615 -0.00021 0.00083 -0.00024 0.00059 1.64674 A9 1.73315 -0.00030 0.00094 0.00019 0.00113 1.73428 A10 2.09830 -0.00007 0.00015 0.00001 0.00016 2.09846 A11 2.09437 0.00019 -0.00003 -0.00020 -0.00023 2.09414 A12 1.54846 -0.00078 -0.00061 0.00004 -0.00057 1.54788 A13 1.73455 -0.00047 -0.00023 -0.00018 -0.00042 1.73414 A14 2.01058 -0.00005 -0.00038 -0.00025 -0.00063 2.00995 A15 1.47519 0.00032 0.00153 0.00116 0.00269 1.47789 A16 1.72122 0.00036 0.00120 0.00123 0.00243 1.72365 A17 2.06351 0.00030 -0.00018 -0.00012 -0.00030 2.06322 A18 1.62823 -0.00003 -0.00036 -0.00001 -0.00037 1.62785 A19 2.06208 0.00006 0.00041 -0.00005 0.00036 2.06244 A20 2.05970 -0.00032 -0.00022 0.00027 0.00006 2.05975 A21 2.13042 0.00029 -0.00006 -0.00017 -0.00023 2.13019 A22 1.73434 -0.00134 0.00002 0.00005 0.00007 1.73441 A23 1.72636 0.00017 -0.00023 -0.00044 -0.00067 1.72569 A24 2.09494 -0.00063 -0.00042 -0.00034 -0.00076 2.09418 A25 2.09752 0.00012 0.00058 0.00017 0.00075 2.09827 A26 2.00926 -0.00005 0.00024 0.00013 0.00037 2.00962 A27 1.74080 0.00024 -0.00021 -0.00060 -0.00081 1.73999 A28 1.73384 -0.00064 0.00096 0.00002 0.00098 1.73482 A29 1.64505 0.00052 0.00095 0.00015 0.00110 1.64615 A30 2.09268 0.00015 0.00003 0.00006 0.00009 2.09277 A31 2.08848 -0.00020 -0.00065 0.00013 -0.00053 2.08795 A32 2.00651 0.00000 -0.00014 0.00003 -0.00012 2.00639 D1 -2.92024 0.00009 0.00134 -0.00085 0.00049 -2.91976 D2 -0.25641 -0.00020 -0.00071 -0.00028 -0.00100 -0.25741 D3 1.60595 -0.00006 0.00047 -0.00035 0.00012 1.60608 D4 0.49195 0.00008 0.00097 -0.00144 -0.00046 0.49149 D5 -3.12740 -0.00021 -0.00107 -0.00087 -0.00195 -3.12935 D6 -1.26504 -0.00006 0.00011 -0.00093 -0.00083 -1.26586 D7 0.23672 -0.00008 0.00107 0.00060 0.00167 0.23839 D8 2.93950 0.00009 0.00030 -0.00059 -0.00029 2.93922 D9 -1.21024 0.00000 -0.00033 -0.00077 -0.00110 -1.21135 D10 -1.60959 -0.00019 -0.00028 -0.00076 -0.00104 -1.61063 D11 3.10728 -0.00007 0.00131 0.00133 0.00264 3.10992 D12 -0.47312 0.00010 0.00054 0.00014 0.00069 -0.47244 D13 1.66032 0.00000 -0.00010 -0.00004 -0.00013 1.66019 D14 1.26097 -0.00018 -0.00004 -0.00003 -0.00007 1.26090 D15 0.95842 -0.00024 -0.00042 0.00125 0.00083 0.95925 D16 3.10065 -0.00021 -0.00016 0.00113 0.00098 3.10163 D17 -1.15486 -0.00020 0.00006 0.00119 0.00126 -1.15360 D18 -1.15486 -0.00009 0.00005 0.00109 0.00114 -1.15372 D19 0.98738 -0.00006 0.00032 0.00097 0.00129 0.98867 D20 3.01505 -0.00005 0.00054 0.00103 0.00157 3.01662 D21 3.10040 -0.00004 -0.00018 0.00124 0.00106 3.10146 D22 -1.04055 -0.00001 0.00008 0.00113 0.00121 -1.03934 D23 0.98712 0.00000 0.00030 0.00119 0.00149 0.98862 D24 -0.96072 -0.00027 -0.00029 0.00066 0.00037 -0.96035 D25 -3.10387 -0.00006 -0.00084 0.00060 -0.00025 -3.10412 D26 -3.10323 -0.00017 -0.00074 0.00034 -0.00040 -3.10362 D27 1.03681 0.00004 -0.00129 0.00028 -0.00101 1.03580 D28 1.15353 -0.00016 -0.00045 0.00043 -0.00002 1.15351 D29 -0.98962 0.00005 -0.00100 0.00036 -0.00063 -0.99026 D30 -1.61210 0.00046 -0.00006 0.00012 0.00006 -1.61204 D31 2.93854 -0.00161 0.00096 -0.00041 0.00055 2.93909 D32 0.24001 -0.00016 -0.00014 -0.00032 -0.00045 0.23956 D33 1.25918 0.00055 0.00047 0.00042 0.00089 1.26006 D34 -0.47337 -0.00153 0.00149 -0.00011 0.00138 -0.47199 D35 3.11129 -0.00007 0.00040 -0.00002 0.00038 3.11166 D36 1.60783 -0.00084 0.00053 -0.00095 -0.00042 1.60740 D37 -0.25585 -0.00028 -0.00051 -0.00060 -0.00111 -0.25695 D38 -2.91912 -0.00014 0.00134 -0.00111 0.00023 -2.91889 D39 -1.26380 -0.00099 -0.00010 -0.00120 -0.00130 -1.26510 D40 -3.12748 -0.00042 -0.00113 -0.00085 -0.00198 -3.12946 D41 0.49244 -0.00028 0.00071 -0.00135 -0.00064 0.49179 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003429 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-1.256488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502407 0.018668 0.189357 2 1 0 -1.853967 0.021449 1.206313 3 1 0 -0.965032 1.294528 -1.430288 4 1 0 -1.399266 2.149155 0.105739 5 6 0 -1.122602 1.227090 -0.370989 6 6 0 -1.159717 -1.188845 -0.376698 7 1 0 -1.444910 -2.109075 0.098156 8 1 0 -0.985642 -1.255562 -1.433016 9 6 0 1.376006 -0.011947 -0.449826 10 1 0 1.728967 -0.012408 -1.466294 11 1 0 0.829163 -1.281850 1.166153 12 1 0 1.272630 -2.138282 -0.367841 13 6 0 1.006045 -1.214190 0.110365 14 6 0 1.022762 1.202044 0.115616 15 1 0 1.320505 2.119777 -0.356770 16 1 0 0.866062 1.268239 1.175107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 H 2.130691 3.059837 0.000000 4 H 2.134621 2.438268 1.810615 0.000000 5 C 1.385109 2.115738 1.073075 1.074252 0.000000 6 C 1.376931 2.110146 2.704643 3.381179 2.416227 7 H 2.130472 2.436077 3.761772 4.258481 3.384372 8 H 2.126688 3.057908 2.550174 3.759115 2.703741 9 C 2.948687 3.629964 2.854582 3.561060 2.790066 10 H 3.630968 4.470055 2.994496 4.114546 3.296588 11 H 2.842832 2.983185 4.074109 4.226367 3.530860 12 H 3.558613 4.113150 4.233214 5.073995 4.130723 13 C 2.796160 3.302662 3.542939 4.134929 3.274552 14 C 2.789677 3.295299 2.519860 2.600642 2.200000 15 H 3.561144 4.113815 2.656530 2.758973 2.601127 16 H 2.853554 2.992326 3.184600 2.655423 2.519303 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072642 1.812153 0.000000 9 C 2.796486 3.557499 2.844402 0.000000 10 H 3.303895 4.113030 2.985907 1.076006 0.000000 11 H 2.518866 2.645057 3.170156 2.126754 3.057926 12 H 2.611096 2.757358 2.648317 2.130425 2.436019 13 C 2.220000 2.609243 2.520030 1.376980 2.110154 14 C 3.274437 4.129554 3.531540 1.385020 2.115670 15 H 4.135078 5.073230 4.227236 2.134475 2.438052 16 H 3.542476 4.231626 4.074393 2.130570 3.059684 11 12 13 14 15 11 H 0.000000 12 H 1.811980 0.000000 13 C 1.072639 1.074101 0.000000 14 C 2.703857 3.384368 2.416298 0.000000 15 H 3.759226 4.258342 3.381188 1.074259 0.000000 16 H 2.550372 3.761698 2.704760 1.073061 1.810603 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 -1.442103 0.002613 -0.306261 2 1 0 -1.803148 0.001594 -1.319891 3 1 0 -0.904265 -1.275710 1.311287 4 1 0 -1.362565 -2.128726 -0.218632 5 6 0 -1.070933 -1.208832 0.253347 6 6 0 -1.080354 1.207376 0.253759 7 1 0 -1.359420 2.129754 -0.220567 8 1 0 -0.895675 1.274447 1.308252 9 6 0 1.442313 0.001659 0.306032 10 1 0 1.804727 0.000340 1.319167 11 1 0 0.894974 1.274143 -1.307749 12 1 0 1.362507 2.128852 0.220047 13 6 0 1.080917 1.206813 -0.253497 14 6 0 1.069942 -1.209460 -0.253262 15 1 0 1.361562 -2.129490 0.218474 16 1 0 0.902612 -1.276215 -1.311092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601164 3.6439577 2.3220589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4958162394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000035 0.000049 -0.001010 Ang= 0.12 deg. 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) = -231.614802683 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038563 0.000143241 0.000001463 2 1 -0.000011509 0.000005247 -0.000016327 3 1 0.000004414 -0.000015409 0.000017445 4 1 0.000003072 0.000009661 -0.000009655 5 6 0.014284754 -0.000224106 0.003286301 6 6 0.008759657 -0.000193280 0.001975314 7 1 -0.000083056 -0.000008616 -0.000041448 8 1 0.000012579 -0.000015623 -0.000004888 9 6 -0.000025895 0.000049169 -0.000034985 10 1 0.000003031 0.000000792 0.000007729 11 1 0.000026053 0.000006439 0.000016002 12 1 -0.000023996 -0.000009209 -0.000005934 13 6 -0.008671247 0.000066745 -0.001943487 14 6 -0.014295790 0.000175524 -0.003248019 15 1 -0.000022152 0.000015452 0.000010286 16 1 0.000001522 -0.000006029 -0.000009797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295790 RMS 0.003504570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014174089 RMS 0.001752302 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.58D-06 DEPred=-1.26D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 1.5866D+00 2.4689D-02 Trust test= 1.25D+00 RLast= 8.23D-03 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00649 0.01659 0.01807 0.01956 0.02864 Eigenvalues --- 0.02981 0.03876 0.04210 0.04724 0.05757 Eigenvalues --- 0.06147 0.06418 0.07030 0.07605 0.07956 Eigenvalues --- 0.08056 0.08304 0.09109 0.09329 0.09652 Eigenvalues --- 0.14094 0.14823 0.15531 0.16215 0.16776 Eigenvalues --- 0.21243 0.32972 0.34684 0.35707 0.36476 Eigenvalues --- 0.36539 0.36594 0.36600 0.36612 0.36803 Eigenvalues --- 0.36906 0.37893 0.40538 0.45486 0.58305 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.82548495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16982 -0.13408 -0.07616 0.04042 Iteration 1 RMS(Cart)= 0.00034328 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00001 -0.00003 -0.00002 2.03335 R2 2.61748 -0.00031 -0.00004 -0.00018 -0.00022 2.61726 R3 2.60202 0.00007 0.00004 0.00011 0.00014 2.60217 R4 2.02782 -0.00002 -0.00001 -0.00002 -0.00003 2.02779 R5 2.03004 0.00000 0.00001 -0.00001 0.00000 2.03005 R6 4.15740 -0.01417 0.00000 0.00000 0.00000 4.15740 R7 2.02971 0.00001 0.00005 -0.00001 0.00004 2.02975 R8 2.02700 0.00001 0.00000 0.00003 0.00003 2.02703 R9 4.75997 -0.00194 0.00001 0.00045 0.00046 4.76043 R10 4.19519 -0.00761 0.00000 0.00000 0.00000 4.19519 R11 2.03336 -0.00001 -0.00003 0.00002 -0.00001 2.03334 R12 2.60212 0.00029 -0.00006 0.00014 0.00008 2.60219 R13 2.61731 0.00004 -0.00003 0.00007 0.00004 2.61735 R14 2.02699 0.00083 -0.00004 0.00008 0.00004 2.02703 R15 2.02976 0.00000 -0.00002 0.00001 0.00000 2.02975 R16 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R17 2.02779 -0.00001 -0.00001 0.00000 -0.00001 2.02778 A1 2.05973 0.00003 -0.00004 0.00004 0.00000 2.05973 A2 2.06249 0.00008 0.00001 0.00002 0.00003 2.06252 A3 2.13003 -0.00012 0.00010 -0.00002 0.00008 2.13011 A4 2.08800 -0.00022 -0.00018 0.00000 -0.00018 2.08782 A5 2.09289 0.00004 0.00015 0.00001 0.00015 2.09304 A6 1.73958 0.00082 -0.00018 0.00011 -0.00007 1.73951 A7 2.00640 0.00007 -0.00005 0.00004 -0.00001 2.00639 A8 1.64674 -0.00027 0.00015 -0.00019 -0.00004 1.64670 A9 1.73428 -0.00035 0.00021 -0.00004 0.00017 1.73445 A10 2.09846 -0.00008 -0.00005 -0.00001 -0.00006 2.09840 A11 2.09414 0.00020 -0.00003 0.00000 -0.00003 2.09411 A12 1.54788 -0.00073 0.00010 -0.00001 0.00009 1.54797 A13 1.73414 -0.00043 -0.00004 0.00001 -0.00002 1.73411 A14 2.00995 -0.00003 -0.00017 -0.00007 -0.00023 2.00972 A15 1.47789 0.00022 0.00038 0.00049 0.00086 1.47875 A16 1.72365 0.00028 0.00048 0.00043 0.00091 1.72456 A17 2.06322 0.00029 0.00009 -0.00029 -0.00019 2.06302 A18 1.62785 -0.00005 0.00013 -0.00026 -0.00014 1.62771 A19 2.06244 0.00007 0.00006 0.00000 0.00006 2.06250 A20 2.05975 -0.00030 -0.00001 0.00003 0.00003 2.05978 A21 2.13019 0.00026 0.00003 -0.00008 -0.00004 2.13015 A22 1.73441 -0.00140 -0.00001 -0.00006 -0.00007 1.73434 A23 1.72569 0.00024 -0.00009 -0.00025 -0.00034 1.72535 A24 2.09418 -0.00054 -0.00011 0.00000 -0.00011 2.09407 A25 2.09827 0.00008 0.00011 0.00004 0.00015 2.09843 A26 2.00962 -0.00009 0.00004 -0.00001 0.00003 2.00965 A27 1.73999 0.00031 -0.00024 -0.00004 -0.00028 1.73972 A28 1.73482 -0.00068 0.00014 -0.00024 -0.00010 1.73472 A29 1.64615 0.00044 0.00025 -0.00007 0.00018 1.64633 A30 2.09277 0.00012 0.00015 0.00008 0.00023 2.09300 A31 2.08795 -0.00017 -0.00018 0.00007 -0.00011 2.08784 A32 2.00639 0.00001 -0.00004 0.00000 -0.00004 2.00635 D1 -2.91976 0.00009 -0.00001 0.00015 0.00014 -2.91962 D2 -0.25741 -0.00017 -0.00021 0.00028 0.00007 -0.25734 D3 1.60608 -0.00004 -0.00003 0.00031 0.00028 1.60635 D4 0.49149 0.00010 -0.00031 -0.00006 -0.00036 0.49113 D5 -3.12935 -0.00016 -0.00051 0.00008 -0.00043 -3.12978 D6 -1.26586 -0.00002 -0.00032 0.00010 -0.00023 -1.26609 D7 0.23839 -0.00013 0.00019 0.00028 0.00047 0.23886 D8 2.93922 0.00011 -0.00048 0.00007 -0.00040 2.93881 D9 -1.21135 0.00004 -0.00031 -0.00028 -0.00059 -1.21193 D10 -1.61063 -0.00016 -0.00035 -0.00024 -0.00059 -1.61123 D11 3.10992 -0.00016 0.00048 0.00049 0.00097 3.11090 D12 -0.47244 0.00009 -0.00019 0.00028 0.00010 -0.47234 D13 1.66019 0.00002 -0.00002 -0.00007 -0.00009 1.66010 D14 1.26090 -0.00018 -0.00007 -0.00003 -0.00009 1.26081 D15 0.95925 -0.00022 0.00044 -0.00003 0.00041 0.95966 D16 3.10163 -0.00020 0.00057 -0.00003 0.00054 3.10217 D17 -1.15360 -0.00020 0.00061 -0.00008 0.00053 -1.15307 D18 -1.15372 -0.00008 0.00062 -0.00001 0.00062 -1.15310 D19 0.98867 -0.00006 0.00075 0.00000 0.00075 0.98942 D20 3.01662 -0.00006 0.00080 -0.00006 0.00074 3.01736 D21 3.10146 -0.00003 0.00061 0.00000 0.00060 3.10207 D22 -1.03934 -0.00001 0.00074 0.00000 0.00073 -1.03860 D23 0.98862 -0.00002 0.00078 -0.00006 0.00072 0.98934 D24 -0.96035 -0.00031 0.00044 -0.00013 0.00031 -0.96004 D25 -3.10412 -0.00006 0.00035 -0.00008 0.00027 -3.10385 D26 -3.10362 -0.00018 0.00035 -0.00025 0.00010 -3.10352 D27 1.03580 0.00007 0.00027 -0.00020 0.00007 1.03586 D28 1.15351 -0.00018 0.00043 -0.00019 0.00024 1.15375 D29 -0.99026 0.00006 0.00035 -0.00014 0.00021 -0.99005 D30 -1.61204 0.00045 -0.00026 0.00031 0.00006 -1.61199 D31 2.93909 -0.00158 -0.00023 0.00007 -0.00016 2.93892 D32 0.23956 -0.00015 -0.00033 -0.00002 -0.00035 0.23921 D33 1.26006 0.00049 0.00010 0.00013 0.00023 1.26030 D34 -0.47199 -0.00153 0.00013 -0.00011 0.00001 -0.47198 D35 3.11166 -0.00010 0.00003 -0.00020 -0.00017 3.11149 D36 1.60740 -0.00083 -0.00008 -0.00021 -0.00029 1.60711 D37 -0.25695 -0.00025 -0.00015 0.00008 -0.00007 -0.25703 D38 -2.91889 -0.00016 0.00002 -0.00029 -0.00027 -2.91916 D39 -1.26510 -0.00093 -0.00045 -0.00002 -0.00047 -1.26557 D40 -3.12946 -0.00036 -0.00052 0.00026 -0.00025 -3.12971 D41 0.49179 -0.00027 -0.00035 -0.00011 -0.00045 0.49134 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001357 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.525646D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3851 -DE/DX = -0.0003 ! ! R3 R(1,6) 1.3769 -DE/DX = 0.0001 ! ! R4 R(3,5) 1.0731 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(5,14) 2.2 -DE/DX = -0.0142 ! ! R7 R(6,7) 1.0741 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0726 -DE/DX = 0.0 ! ! R9 R(6,11) 2.5189 -DE/DX = -0.0019 ! ! R10 R(6,13) 2.22 -DE/DX = -0.0076 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,13) 1.377 -DE/DX = 0.0003 ! ! R13 R(9,14) 1.385 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0726 -DE/DX = 0.0008 ! ! R15 R(12,13) 1.0741 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0731 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.0136 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1719 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 122.0418 -DE/DX = -0.0001 ! ! A4 A(1,5,3) 119.6335 -DE/DX = -0.0002 ! ! A5 A(1,5,4) 119.9136 -DE/DX = 0.0 ! ! A6 A(1,5,14) 99.6706 -DE/DX = 0.0008 ! ! A7 A(3,5,4) 114.9581 -DE/DX = 0.0001 ! ! A8 A(3,5,14) 94.351 -DE/DX = -0.0003 ! ! A9 A(4,5,14) 99.3672 -DE/DX = -0.0003 ! ! A10 A(1,6,7) 120.2328 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 119.9853 -DE/DX = 0.0002 ! ! A12 A(1,6,11) 88.6871 -DE/DX = -0.0007 ! ! A13 A(1,6,13) 99.3588 -DE/DX = -0.0004 ! ! A14 A(7,6,8) 115.1618 -DE/DX = 0.0 ! ! A15 A(7,6,11) 84.6767 -DE/DX = 0.0002 ! ! A16 A(7,6,13) 98.7578 -DE/DX = 0.0003 ! ! A17 A(8,6,11) 118.2136 -DE/DX = 0.0003 ! ! A18 A(8,6,13) 93.2692 -DE/DX = 0.0 ! ! A19 A(10,9,13) 118.169 -DE/DX = 0.0001 ! ! A20 A(10,9,14) 118.0151 -DE/DX = -0.0003 ! ! A21 A(13,9,14) 122.0509 -DE/DX = 0.0003 ! ! A22 A(6,13,9) 99.3745 -DE/DX = -0.0014 ! ! A23 A(6,13,12) 98.8746 -DE/DX = 0.0002 ! ! A24 A(9,13,11) 119.9877 -DE/DX = -0.0005 ! ! A25 A(9,13,12) 120.2223 -DE/DX = 0.0001 ! ! A26 A(11,13,12) 115.143 -DE/DX = -0.0001 ! ! A27 A(5,14,9) 99.6943 -DE/DX = 0.0003 ! ! A28 A(5,14,15) 99.3979 -DE/DX = -0.0007 ! ! A29 A(5,14,16) 94.3173 -DE/DX = 0.0004 ! ! A30 A(9,14,15) 119.9067 -DE/DX = 0.0001 ! ! A31 A(9,14,16) 119.6307 -DE/DX = -0.0002 ! ! A32 A(15,14,16) 114.9575 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -167.2897 -DE/DX = 0.0001 ! ! D2 D(2,1,5,4) -14.7483 -DE/DX = -0.0002 ! ! D3 D(2,1,5,14) 92.0214 -DE/DX = 0.0 ! ! D4 D(6,1,5,3) 28.1602 -DE/DX = 0.0001 ! ! D5 D(6,1,5,4) -179.2983 -DE/DX = -0.0002 ! ! D6 D(6,1,5,14) -72.5287 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 13.6588 -DE/DX = -0.0001 ! ! D8 D(2,1,6,8) 168.4046 -DE/DX = 0.0001 ! ! D9 D(2,1,6,11) -69.405 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) -92.2826 -DE/DX = -0.0002 ! ! D11 D(5,1,6,7) 178.1855 -DE/DX = -0.0002 ! ! D12 D(5,1,6,8) -27.0687 -DE/DX = 0.0001 ! ! D13 D(5,1,6,11) 95.1217 -DE/DX = 0.0 ! ! D14 D(5,1,6,13) 72.2441 -DE/DX = -0.0002 ! ! D15 D(1,5,14,9) 54.9607 -DE/DX = -0.0002 ! ! D16 D(1,5,14,15) 177.7103 -DE/DX = -0.0002 ! ! D17 D(1,5,14,16) -66.0966 -DE/DX = -0.0002 ! ! D18 D(3,5,14,9) -66.1031 -DE/DX = -0.0001 ! ! D19 D(3,5,14,15) 56.6464 -DE/DX = -0.0001 ! ! D20 D(3,5,14,16) 172.8396 -DE/DX = -0.0001 ! ! D21 D(4,5,14,9) 177.7007 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) -59.5497 -DE/DX = 0.0 ! ! D23 D(4,5,14,16) 56.6435 -DE/DX = 0.0 ! ! D24 D(1,6,13,9) -55.024 -DE/DX = -0.0003 ! ! D25 D(1,6,13,12) -177.8527 -DE/DX = -0.0001 ! ! D26 D(7,6,13,9) -177.8246 -DE/DX = -0.0002 ! ! D27 D(7,6,13,12) 59.3467 -DE/DX = 0.0001 ! ! D28 D(8,6,13,9) 66.0911 -DE/DX = -0.0002 ! ! D29 D(8,6,13,12) -56.7376 -DE/DX = 0.0001 ! ! D30 D(10,9,13,6) -92.3634 -DE/DX = 0.0004 ! ! D31 D(10,9,13,11) 168.3972 -DE/DX = -0.0016 ! ! D32 D(10,9,13,12) 13.7255 -DE/DX = -0.0002 ! ! D33 D(14,9,13,6) 72.1963 -DE/DX = 0.0005 ! ! D34 D(14,9,13,11) -27.0432 -DE/DX = -0.0015 ! ! D35 D(14,9,13,12) 178.2852 -DE/DX = -0.0001 ! ! D36 D(10,9,14,5) 92.0973 -DE/DX = -0.0008 ! ! D37 D(10,9,14,15) -14.7224 -DE/DX = -0.0003 ! ! D38 D(10,9,14,16) -167.24 -DE/DX = -0.0002 ! ! D39 D(13,9,14,5) -72.485 -DE/DX = -0.0009 ! ! D40 D(13,9,14,15) -179.3047 -DE/DX = -0.0004 ! ! D41 D(13,9,14,16) 28.1777 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502407 0.018668 0.189357 2 1 0 -1.853967 0.021449 1.206313 3 1 0 -0.965032 1.294528 -1.430288 4 1 0 -1.399266 2.149155 0.105739 5 6 0 -1.122602 1.227090 -0.370989 6 6 0 -1.159717 -1.188845 -0.376698 7 1 0 -1.444910 -2.109075 0.098156 8 1 0 -0.985642 -1.255562 -1.433016 9 6 0 1.376006 -0.011947 -0.449826 10 1 0 1.728967 -0.012408 -1.466294 11 1 0 0.829163 -1.281850 1.166153 12 1 0 1.272630 -2.138282 -0.367841 13 6 0 1.006045 -1.214190 0.110365 14 6 0 1.022762 1.202044 0.115616 15 1 0 1.320505 2.119777 -0.356770 16 1 0 0.866062 1.268239 1.175107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 H 2.130691 3.059837 0.000000 4 H 2.134621 2.438268 1.810615 0.000000 5 C 1.385109 2.115738 1.073075 1.074252 0.000000 6 C 1.376931 2.110146 2.704643 3.381179 2.416227 7 H 2.130472 2.436077 3.761772 4.258481 3.384372 8 H 2.126688 3.057908 2.550174 3.759115 2.703741 9 C 2.948687 3.629964 2.854582 3.561060 2.790066 10 H 3.630968 4.470055 2.994496 4.114546 3.296588 11 H 2.842832 2.983185 4.074109 4.226367 3.530860 12 H 3.558613 4.113150 4.233214 5.073995 4.130723 13 C 2.796160 3.302662 3.542939 4.134929 3.274552 14 C 2.789677 3.295299 2.519860 2.600642 2.200000 15 H 3.561144 4.113815 2.656530 2.758973 2.601127 16 H 2.853554 2.992326 3.184600 2.655423 2.519303 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072642 1.812153 0.000000 9 C 2.796486 3.557499 2.844402 0.000000 10 H 3.303895 4.113030 2.985907 1.076006 0.000000 11 H 2.518866 2.645057 3.170156 2.126754 3.057926 12 H 2.611096 2.757358 2.648317 2.130425 2.436019 13 C 2.220000 2.609243 2.520030 1.376980 2.110154 14 C 3.274437 4.129554 3.531540 1.385020 2.115670 15 H 4.135078 5.073230 4.227236 2.134475 2.438052 16 H 3.542476 4.231626 4.074393 2.130570 3.059684 11 12 13 14 15 11 H 0.000000 12 H 1.811980 0.000000 13 C 1.072639 1.074101 0.000000 14 C 2.703857 3.384368 2.416298 0.000000 15 H 3.759226 4.258342 3.381188 1.074259 0.000000 16 H 2.550372 3.761698 2.704760 1.073061 1.810603 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 -1.442103 0.002613 -0.306261 2 1 0 -1.803148 0.001594 -1.319891 3 1 0 -0.904265 -1.275710 1.311287 4 1 0 -1.362565 -2.128726 -0.218632 5 6 0 -1.070933 -1.208832 0.253347 6 6 0 -1.080354 1.207376 0.253759 7 1 0 -1.359420 2.129754 -0.220567 8 1 0 -0.895675 1.274447 1.308252 9 6 0 1.442313 0.001659 0.306032 10 1 0 1.804727 0.000340 1.319167 11 1 0 0.894974 1.274143 -1.307749 12 1 0 1.362507 2.128852 0.220047 13 6 0 1.080917 1.206813 -0.253497 14 6 0 1.069942 -1.209460 -0.253262 15 1 0 1.361562 -2.129490 0.218474 16 1 0 0.902612 -1.276215 -1.311092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601164 3.6439577 2.3220589 ********************************************************************** 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 -- -11.17106 -11.17030 -11.16934 -11.16866 -11.15307 Alpha occ. eigenvalues -- -11.15305 -1.08906 -1.03982 -0.93938 -0.87982 Alpha occ. eigenvalues -- -0.75783 -0.74719 -0.65306 -0.63720 -0.60321 Alpha occ. eigenvalues -- -0.57919 -0.52964 -0.51293 -0.50398 -0.49584 Alpha occ. eigenvalues -- -0.47949 -0.30390 -0.29887 Alpha virt. eigenvalues -- 0.15575 0.17019 0.28186 0.28798 0.31335 Alpha virt. eigenvalues -- 0.31871 0.32714 0.32979 0.37689 0.38186 Alpha virt. eigenvalues -- 0.38740 0.38758 0.41741 0.53981 0.53995 Alpha virt. eigenvalues -- 0.58281 0.58691 0.87466 0.88051 0.88590 Alpha virt. eigenvalues -- 0.93192 0.98250 0.99756 1.06106 1.07131 Alpha virt. eigenvalues -- 1.07212 1.08278 1.11526 1.13295 1.18174 Alpha virt. eigenvalues -- 1.24170 1.30045 1.30368 1.31639 1.33917 Alpha virt. eigenvalues -- 1.34761 1.38096 1.40377 1.41036 1.43293 Alpha virt. eigenvalues -- 1.46201 1.51154 1.60744 1.64633 1.65787 Alpha virt. eigenvalues -- 1.75736 1.85961 1.97093 2.23005 2.26064 Alpha virt. eigenvalues -- 2.65599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271516 0.405803 -0.051626 -0.045998 0.434706 0.447901 2 H 0.405803 0.463991 0.002184 -0.002126 -0.040652 -0.041016 3 H -0.051626 0.002184 0.470307 -0.023648 0.396562 0.000640 4 H -0.045998 -0.002126 -0.023648 0.471535 0.389467 0.003066 5 C 0.434706 -0.040652 0.396562 0.389467 5.300829 -0.105691 6 C 0.447901 -0.041016 0.000640 0.003066 -0.105691 5.301433 7 H -0.046391 -0.002129 -0.000015 -0.000058 0.003034 0.390115 8 H -0.051813 0.002197 0.001810 -0.000015 0.000535 0.397619 9 C -0.037711 0.000026 -0.003516 0.000503 -0.035988 -0.034729 10 H 0.000026 0.000003 0.000254 -0.000007 0.000158 0.000101 11 H -0.003718 0.000264 0.000002 -0.000005 0.000312 -0.011196 12 H 0.000479 -0.000007 -0.000005 0.000000 0.000116 -0.005914 13 C -0.034785 0.000104 0.000316 0.000124 -0.016697 0.087101 14 C -0.036055 0.000155 -0.011718 -0.006868 0.105703 -0.016712 15 H 0.000504 -0.000007 -0.000222 -0.000029 -0.006841 0.000123 16 H -0.003533 0.000256 0.000508 -0.000223 -0.011747 0.000316 7 8 9 10 11 12 1 C -0.046391 -0.051813 -0.037711 0.000026 -0.003718 0.000479 2 H -0.002129 0.002197 0.000026 0.000003 0.000264 -0.000007 3 H -0.000015 0.001810 -0.003516 0.000254 0.000002 -0.000005 4 H -0.000058 -0.000015 0.000503 -0.000007 -0.000005 0.000000 5 C 0.003034 0.000535 -0.035988 0.000158 0.000312 0.000116 6 C 0.390115 0.397619 -0.034729 0.000101 -0.011196 -0.005914 7 H 0.470270 -0.023516 0.000479 -0.000007 -0.000243 -0.000050 8 H -0.023516 0.468572 -0.003700 0.000262 0.000503 -0.000240 9 C 0.000479 -0.003700 5.271346 0.405803 -0.051813 -0.046387 10 H -0.000007 0.000262 0.405803 0.463987 0.002197 -0.002131 11 H -0.000243 0.000503 -0.051813 0.002197 0.468685 -0.023546 12 H -0.000050 -0.000240 -0.046387 -0.002131 -0.023546 0.470335 13 C -0.005960 -0.011133 0.447899 -0.041017 0.397623 0.390119 14 C 0.000117 0.000311 0.434681 -0.040656 0.000540 0.003033 15 H 0.000000 -0.000005 -0.046015 -0.002129 -0.000015 -0.000058 16 H -0.000005 0.000002 -0.051645 0.002185 0.001809 -0.000016 13 14 15 16 1 C -0.034785 -0.036055 0.000504 -0.003533 2 H 0.000104 0.000155 -0.000007 0.000256 3 H 0.000316 -0.011718 -0.000222 0.000508 4 H 0.000124 -0.006868 -0.000029 -0.000223 5 C -0.016697 0.105703 -0.006841 -0.011747 6 C 0.087101 -0.016712 0.000123 0.000316 7 H -0.005960 0.000117 0.000000 -0.000005 8 H -0.011133 0.000311 -0.000005 0.000002 9 C 0.447899 0.434681 -0.046015 -0.051645 10 H -0.041017 -0.040656 -0.002129 0.002185 11 H 0.397623 0.000540 -0.000015 0.001809 12 H 0.390119 0.003033 -0.000058 -0.000016 13 C 5.301449 -0.105640 0.003066 0.000636 14 C -0.105640 5.300941 0.389483 0.396592 15 H 0.003066 0.389483 0.471558 -0.023654 16 H 0.000636 0.396592 -0.023654 0.470355 Mulliken charges: 1 1 C -0.249307 2 H 0.210952 3 H 0.218166 4 H 0.214282 5 C -0.413806 6 C -0.413160 7 H 0.214359 8 H 0.218611 9 C -0.249235 10 H 0.210971 11 H 0.218601 12 H 0.214271 13 C -0.413202 14 C -0.413906 15 H 0.214240 16 H 0.218162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038355 5 C 0.018642 6 C 0.019811 9 C -0.038264 13 C 0.019671 14 C 0.018495 Electronic spatial extent (au): = 596.1435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0031 Z= 0.0000 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9542 YY= -35.6232 ZZ= -36.5952 XY= 0.0047 XZ= 1.9014 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2300 YY= 3.1010 ZZ= 2.1290 XY= 0.0047 XZ= 1.9014 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0207 YYY= 0.1864 ZZZ= 0.0006 XYY= 0.0042 XXY= -0.1922 XXZ= 0.0118 XZZ= -0.0063 YZZ= 0.0148 YYZ= -0.0036 XYZ= 0.0431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.1569 YYYY= -307.7799 ZZZZ= -87.1149 XXXY= 0.0376 XXXZ= 13.5978 YYYX= 0.0186 YYYZ= -0.0116 ZZZX= 2.5943 ZZZY= -0.0012 XXYY= -116.7186 XXZZ= -79.0676 YYZZ= -68.7562 XXYZ= -0.0001 YYXZ= 4.1393 ZZXY= -0.0020 N-N= 2.274958162394D+02 E-N=-9.932602874455D+02 KE= 2.311107933120D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|KR411|22-Oct-201 3|0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Require d||0,1|C,-1.5024066681,0.0186675243,0.1893573782|H,-1.8539668832,0.021 4494153,1.2063131954|H,-0.9650315245,1.2945275656,-1.4302881247|H,-1.3 992660157,2.1491553912,0.105738962|C,-1.1226017097,1.2270901457,-0.370 9894622|C,-1.1597171801,-1.1888446832,-0.3766976358|H,-1.4449097911,-2 .1090746386,0.098155725|H,-0.9856418974,-1.2555616993,-1.4330156546|C, 1.3760064425,-0.0119465463,-0.4498264679|H,1.7289673216,-0.0124075083, -1.4662943396|H,0.829163391,-1.2818503079,1.1661528689|H,1.272629513,- 2.1382819705,-0.3678405492|C,1.0060454097,-1.214189986,0.1103645614|C, 1.0227623877,1.2020443634,0.1156157524|H,1.3205045507,2.1197768472,-0. 3567703255|H,0.8660615135,1.2682387976,1.1751071462||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6148027|RMSD=7.158e-009|RMSF=3.505e-003|Dipo le=0.0001901,-0.0012322,0.0000149|Quadrupole=-3.9134662,2.3046827,1.60 87835,0.0708223,-1.3622456,0.0157353|PG=C01 [X(C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 13:16:26 2013.