Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 28-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_chair.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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; -------------------------------------------------------- Product optimization after IRC computation from chair TS -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51896 0.07693 -0.27785 H -1.61478 0.10958 -1.35044 C -2.06644 1.02292 0.4548 H -2.61357 1.83459 0.01447 H -1.98753 1.02787 1.52685 C -0.73078 -1.0896 0.26227 H -0.72611 -1.06615 1.3469 H -1.20679 -2.01765 -0.04298 C 1.51899 0.07641 0.27785 H 1.61482 0.10903 1.35044 C 0.73041 -1.08985 -0.26227 H 1.2061 -2.01807 0.04298 H 0.72574 -1.0664 -1.34689 C 2.06679 1.02221 -0.4548 H 1.98789 1.02718 -1.52685 H 2.61419 1.83369 -0.01447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,11) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2485 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0447 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8254 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3001 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.0985 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3342 estimate D2E/DX2 ! ! A9 A(1,6,11) 111.7814 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,6,11) 109.4957 estimate D2E/DX2 ! ! A12 A(8,6,11) 108.4942 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2485 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7053 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0447 estimate D2E/DX2 ! ! A16 A(6,11,9) 111.7814 estimate D2E/DX2 ! ! A17 A(6,11,12) 108.4942 estimate D2E/DX2 ! ! A18 A(6,11,13) 109.4958 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3342 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0985 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5275 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8253 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1321 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.6331 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.6648 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.1004 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -177.3606 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -59.4399 estimate D2E/DX2 ! ! D7 D(2,1,6,11) 60.7069 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 3.0881 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 121.0088 estimate D2E/DX2 ! ! D10 D(3,1,6,11) -118.8443 estimate D2E/DX2 ! ! D11 D(1,6,11,9) 67.1849 estimate D2E/DX2 ! ! D12 D(1,6,11,12) -172.1775 estimate D2E/DX2 ! ! D13 D(1,6,11,13) -55.0934 estimate D2E/DX2 ! ! D14 D(7,6,11,9) -55.0934 estimate D2E/DX2 ! ! D15 D(7,6,11,12) 65.5442 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -177.3718 estimate D2E/DX2 ! ! D17 D(8,6,11,9) -172.1775 estimate D2E/DX2 ! ! D18 D(8,6,11,12) -51.5399 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 65.5442 estimate D2E/DX2 ! ! D20 D(10,9,11,6) 60.7068 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -59.44 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -177.3606 estimate D2E/DX2 ! ! D23 D(14,9,11,6) -118.8443 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 121.0088 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 3.0882 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -179.633 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 0.1322 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -0.1004 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 179.6648 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518964 0.076926 -0.277848 2 1 0 -1.614782 0.109580 -1.350442 3 6 0 -2.066440 1.022918 0.454799 4 1 0 -2.613565 1.834587 0.014467 5 1 0 -1.987533 1.027867 1.526846 6 6 0 -0.730783 -1.089599 0.262271 7 1 0 -0.726108 -1.066145 1.346895 8 1 0 -1.206792 -2.017652 -0.042981 9 6 0 1.518991 0.076405 0.277848 10 1 0 1.614819 0.109027 1.350441 11 6 0 0.730409 -1.089850 -0.262270 12 1 0 1.206099 -2.018066 0.042983 13 1 0 0.725743 -1.066396 -1.346893 14 6 0 2.066791 1.022208 -0.454800 15 1 0 1.987885 1.027183 -1.526847 16 1 0 2.614194 1.833690 -0.014469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072939 0.000000 4 H 2.091165 2.415821 1.073333 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073711 2.637520 3.708383 2.451216 8 H 2.130697 2.530025 3.198726 4.101470 3.514129 9 C 3.088360 3.531708 3.712481 4.498732 3.842003 10 H 3.531707 4.210118 3.897312 4.758321 3.721871 11 C 2.534026 2.850030 3.577756 4.450964 3.882379 12 H 3.452230 3.798142 4.486278 5.425272 4.656054 13 H 2.736558 2.619349 3.925253 4.628173 4.472827 14 C 3.712480 3.897312 4.232135 4.773458 4.512704 15 H 3.842002 3.721871 4.512703 4.919440 5.012882 16 H 4.498731 4.758321 4.773458 5.227839 4.919440 6 7 8 9 10 6 C 0.000000 7 H 1.084888 0.000000 8 H 1.086759 1.751622 0.000000 9 C 2.534027 2.736558 3.452231 0.000000 10 H 2.850029 2.619347 3.798141 1.077359 0.000000 11 C 1.552490 2.170580 2.159086 1.507892 2.195524 12 H 2.159085 2.517889 2.414422 2.130697 2.530024 13 H 2.170579 3.060125 2.517889 2.138930 3.073709 14 C 3.577756 3.925253 4.486278 1.315827 2.072938 15 H 3.882379 4.472826 4.656054 2.093028 3.043185 16 H 4.450963 4.628172 5.425273 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198725 2.637519 0.000000 15 H 2.768073 3.514128 2.451216 1.074958 0.000000 16 H 3.486709 4.101470 3.708382 1.073333 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267323 1.520865 -0.079106 2 1 0 -1.339228 1.624113 -0.111744 3 6 0 0.469099 2.063417 -1.025004 4 1 0 0.032567 2.613717 -1.836579 5 1 0 1.540574 1.977089 -1.029966 6 6 0 0.267323 0.728762 1.087284 7 1 0 1.351889 0.716581 1.063829 8 1 0 -0.034627 1.206714 2.015418 9 6 0 0.267323 -1.520865 -0.079106 10 1 0 1.339228 -1.624113 -0.111744 11 6 0 -0.267323 -0.728762 1.087284 12 1 0 0.034627 -1.206714 2.015418 13 1 0 -1.351889 -0.716581 1.063829 14 6 0 -0.469099 -2.063417 -1.025004 15 1 0 -1.540574 -1.977089 -1.029966 16 1 0 -0.032567 -2.613717 -1.836579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5330248 2.2746569 1.8233155 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2345113651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579125 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091706 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091706 -0.000211 0.000743 -0.000071 -0.000006 0.246648 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 13 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000012 0.000009 0.000002 0.000743 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049951 -0.048456 0.001076 0.000144 -0.091706 0.003914 2 H 0.002264 -0.000441 0.000144 0.000013 -0.000211 -0.000032 3 C 0.001887 0.000914 0.000818 0.000025 0.000743 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387636 -0.091706 -0.000211 0.246648 -0.044729 7 H 0.500307 -0.023299 -0.001501 0.001932 -0.041275 -0.000989 8 H -0.023299 0.504487 0.003914 -0.000032 -0.044729 -0.001539 9 C -0.001501 0.003914 5.267893 0.398271 0.268841 -0.048456 10 H 0.001932 -0.000032 0.398271 0.462421 -0.041344 -0.000441 11 C -0.041275 -0.044729 0.268841 -0.041344 5.459645 0.387636 12 H -0.000989 -0.001539 -0.048456 -0.000441 0.387636 0.504487 13 H 0.002894 -0.000989 -0.049951 0.002264 0.391173 -0.023299 14 C 0.000117 -0.000048 0.548313 -0.040425 -0.078619 0.000914 15 H 0.000006 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000117 -0.000012 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000743 -0.000006 -0.000071 7 H 0.002894 0.000117 0.000006 0.000000 8 H -0.000989 -0.000048 0.000000 0.000001 9 C -0.049951 0.548313 -0.054759 -0.051179 10 H 0.002264 -0.040425 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023299 0.000914 0.000067 -0.000063 13 H 0.500307 0.001887 0.002350 0.000054 14 C 0.001887 5.185865 0.399826 0.396278 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396278 -0.021811 0.467698 Mulliken charges: 1 1 C -0.191786 2 H 0.217193 3 C -0.415693 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222577 9 C -0.191786 10 H 0.217193 11 C -0.457341 12 H 0.222577 13 H 0.214033 14 C -0.415693 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025407 3 C -0.004676 6 C -0.020731 9 C 0.025407 11 C -0.020731 14 C -0.004676 Electronic spatial extent (au): = 723.7219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3291 YY= -41.9392 ZZ= -38.1964 XY= -0.6263 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4924 YY= -3.1177 ZZ= 0.6252 XY= -0.6263 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8847 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0915 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5674 XYZ= -0.9776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6363 YYYY= -679.1513 ZZZZ= -258.7861 XXXY= -30.4253 XXXZ= 0.0000 YYYX= -40.2568 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8929 XXZZ= -63.1796 YYZZ= -131.5720 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.0015 N-N= 2.192345113651D+02 E-N=-9.767302786243D+02 KE= 2.312753210639D+02 Symmetry A KE= 1.166859317430D+02 Symmetry B KE= 1.145893893209D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155051 0.000370384 0.000099057 2 1 0.000028276 0.000063854 0.000328954 3 6 -0.000027088 -0.000378326 0.000027129 4 1 -0.000012431 -0.000007778 0.000029051 5 1 -0.000039554 -0.000076143 -0.000340106 6 6 -0.000016481 -0.000000256 -0.000031317 7 1 -0.000009219 -0.000001787 -0.000040128 8 1 0.000015151 0.000030089 -0.000000257 9 6 0.000155178 0.000370331 -0.000099057 10 1 -0.000028254 0.000063863 -0.000328954 11 6 0.000016481 -0.000000262 0.000031317 12 1 -0.000015140 0.000030094 0.000000257 13 1 0.000009219 -0.000001790 0.000040128 14 6 0.000026958 -0.000378335 -0.000027129 15 1 0.000039527 -0.000076156 0.000340106 16 1 0.000012428 -0.000007782 -0.000029051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378335 RMS 0.000152330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771431 RMS 0.000213644 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27441 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62982 0.62982 RFO step: Lambda=-5.21656475D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646998 RMS(Int)= 0.00022532 Iteration 2 RMS(Cart)= 0.00032996 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 8.42D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A12 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A17 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D2 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D3 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D4 -0.00175 0.00001 0.00000 0.00187 0.00187 0.00012 D5 -3.09553 0.00005 0.00000 -0.01449 -0.01449 -3.11002 D6 -1.03742 -0.00011 0.00000 -0.01634 -0.01634 -1.05377 D7 1.05954 -0.00016 0.00000 -0.01755 -0.01755 1.04199 D8 0.05390 -0.00006 0.00000 -0.02078 -0.02078 0.03312 D9 2.11200 -0.00022 0.00000 -0.02264 -0.02264 2.08937 D10 -2.07423 -0.00027 0.00000 -0.02384 -0.02384 -2.09806 D11 1.17260 -0.00001 0.00000 -0.01508 -0.01507 1.15752 D12 -3.00506 0.00003 0.00000 -0.01552 -0.01552 -3.02058 D13 -0.96156 -0.00009 0.00000 -0.01728 -0.01728 -0.97884 D14 -0.96156 -0.00009 0.00000 -0.01728 -0.01728 -0.97884 D15 1.14396 -0.00006 0.00000 -0.01772 -0.01772 1.12624 D16 -3.09572 -0.00018 0.00000 -0.01949 -0.01949 -3.11521 D17 -3.00506 0.00003 0.00000 -0.01552 -0.01552 -3.02058 D18 -0.89954 0.00006 0.00000 -0.01596 -0.01596 -0.91550 D19 1.14396 -0.00006 0.00000 -0.01772 -0.01772 1.12624 D20 1.05954 -0.00016 0.00000 -0.01755 -0.01755 1.04199 D21 -1.03742 -0.00011 0.00000 -0.01634 -0.01634 -1.05377 D22 -3.09553 0.00005 0.00000 -0.01449 -0.01449 -3.11002 D23 -2.07423 -0.00027 0.00000 -0.02384 -0.02384 -2.09806 D24 2.11200 -0.00022 0.00000 -0.02264 -0.02264 2.08937 D25 0.05390 -0.00006 0.00000 -0.02078 -0.02078 0.03312 D26 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D27 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D28 -0.00175 0.00001 0.00000 0.00187 0.00187 0.00012 D29 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082428 0.001800 NO RMS Displacement 0.026408 0.001200 NO Predicted change in Energy=-2.627851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519857 0.087100 -0.272399 2 1 0 -1.599794 0.138227 -1.345092 3 6 0 -2.090330 1.012460 0.468318 4 1 0 -2.638896 1.826665 0.034550 5 1 0 -2.031152 0.996089 1.541026 6 6 0 -0.731990 -1.083464 0.259540 7 1 0 -0.732202 -1.069976 1.344283 8 1 0 -1.207083 -2.008604 -0.055647 9 6 0 1.519887 0.086578 0.272399 10 1 0 1.599841 0.137679 1.345092 11 6 0 0.731618 -1.083715 -0.259539 12 1 0 1.206394 -2.009018 0.055649 13 1 0 0.731834 -1.070229 -1.344282 14 6 0 2.090678 1.011741 -0.468319 15 1 0 2.031494 0.995390 -1.541027 16 1 0 2.639523 1.825759 -0.034551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.315443 2.072044 0.000000 4 H 2.091064 2.415360 1.073317 0.000000 5 H 2.091935 3.041656 1.074464 1.824467 0.000000 6 C 1.507950 2.195554 2.506306 3.486511 2.766688 7 H 2.138431 3.073307 2.635976 3.706941 2.448388 8 H 2.129972 2.534911 3.190844 4.094815 3.500947 9 C 3.088179 3.514449 3.732199 4.514415 3.878982 10 H 3.514449 4.180282 3.892472 4.747324 3.736224 11 C 2.537738 2.847288 3.589863 4.462865 3.898783 12 H 3.454529 3.800977 4.490881 5.431313 4.660334 13 H 2.749265 2.626187 3.948129 4.653492 4.497640 14 C 3.732199 3.892472 4.284638 4.825541 4.585542 15 H 3.878982 3.736224 4.585542 4.998599 5.099425 16 H 4.514415 4.747324 4.825541 5.278871 4.998599 6 7 8 9 10 6 C 0.000000 7 H 1.084828 0.000000 8 H 1.086711 1.751096 0.000000 9 C 2.537738 2.749265 3.454529 0.000000 10 H 2.847288 2.626187 3.800977 1.076882 0.000000 11 C 1.552930 2.171451 2.157673 1.507950 2.195554 12 H 2.157673 2.510086 2.416042 2.129972 2.534911 13 H 2.171451 3.061337 2.510086 2.138431 3.073307 14 C 3.589863 3.948129 4.490881 1.315443 2.072044 15 H 3.898783 4.497640 4.660334 2.091935 3.041656 16 H 4.462865 4.653492 5.431313 2.091064 2.415360 11 12 13 14 15 11 C 0.000000 12 H 1.086711 0.000000 13 H 1.084828 1.751096 0.000000 14 C 2.506306 3.190844 2.635976 0.000000 15 H 2.766688 3.500947 2.448388 1.074464 0.000000 16 H 3.486511 4.094815 3.706941 1.073317 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263714 1.521403 -0.088009 2 1 0 -1.335934 1.607473 -0.139123 3 6 0 0.480250 2.087795 -1.013270 4 1 0 0.049623 2.638969 -1.827382 5 1 0 1.552602 2.022489 -0.996909 6 6 0 0.263714 0.730310 1.082419 7 1 0 1.348441 0.724329 1.068933 8 1 0 -0.048755 1.207037 2.007641 9 6 0 0.263714 -1.521403 -0.088009 10 1 0 1.335934 -1.607473 -0.139123 11 6 0 -0.263714 -0.730310 1.082419 12 1 0 0.048755 -1.207037 2.007641 13 1 0 -1.348441 -0.724329 1.068933 14 6 0 -0.480250 -2.087795 -1.013270 15 1 0 -1.552602 -2.022489 -0.996909 16 1 0 -0.049623 -2.638969 -1.827382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5985817 2.2415938 1.8082928 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0084543726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000268 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618666 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057844 -0.000114940 -0.000127487 2 1 0.000208587 0.000138715 -0.000027440 3 6 -0.000224440 -0.000046995 0.000103654 4 1 -0.000017725 -0.000027911 0.000005481 5 1 0.000064578 0.000068195 0.000060674 6 6 0.000301337 0.000002073 -0.000120359 7 1 0.000114678 0.000047427 0.000024283 8 1 -0.000057749 -0.000066640 0.000016996 9 6 -0.000057883 -0.000114920 0.000127487 10 1 -0.000208539 0.000138787 0.000027440 11 6 -0.000301336 0.000002176 0.000120359 12 1 0.000057726 -0.000066660 -0.000016996 13 1 -0.000114661 0.000047466 -0.000024283 14 6 0.000224424 -0.000047072 -0.000103654 15 1 -0.000064555 0.000068217 -0.000060674 16 1 0.000017716 -0.000027917 -0.000005481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301337 RMS 0.000112289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442850 RMS 0.000085181 Search for a local minimum. Step number 2 out of a maximum of 78 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 1 2 DE= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5651D-01 Trust test= 1.50D+00 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09218 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29574 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38612 Eigenvalues --- 0.62982 0.65784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80655085D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04637 -1.04637 Iteration 1 RMS(Cart)= 0.05548807 RMS(Int)= 0.00120238 Iteration 2 RMS(Cart)= 0.00164945 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 3.08D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A7 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A8 1.90722 0.00003 -0.00107 0.00120 0.00014 1.90737 A9 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A10 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A17 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00120 0.00014 1.90737 A20 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A21 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 D1 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D2 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D3 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D4 0.00012 0.00007 0.00196 0.00345 0.00540 0.00552 D5 -3.11002 -0.00013 -0.01516 -0.03093 -0.04609 3.12707 D6 -1.05377 -0.00009 -0.01710 -0.02968 -0.04678 -1.10055 D7 1.04199 -0.00011 -0.01836 -0.02934 -0.04769 0.99430 D8 0.03312 -0.00011 -0.02175 -0.02767 -0.04942 -0.01630 D9 2.08937 -0.00008 -0.02369 -0.02642 -0.05010 2.03926 D10 -2.09806 -0.00009 -0.02494 -0.02608 -0.05102 -2.14908 D11 1.15752 -0.00006 -0.01577 -0.02518 -0.04095 1.11657 D12 -3.02058 -0.00003 -0.01623 -0.02406 -0.04029 -3.06087 D13 -0.97884 -0.00004 -0.01808 -0.02384 -0.04192 -1.02076 D14 -0.97884 -0.00004 -0.01808 -0.02384 -0.04192 -1.02076 D15 1.12624 -0.00001 -0.01854 -0.02271 -0.04125 1.08499 D16 -3.11521 -0.00002 -0.02039 -0.02249 -0.04288 3.12510 D17 -3.02058 -0.00003 -0.01623 -0.02406 -0.04029 -3.06087 D18 -0.91550 0.00000 -0.01670 -0.02293 -0.03963 -0.95513 D19 1.12624 -0.00001 -0.01854 -0.02271 -0.04125 1.08499 D20 1.04199 -0.00011 -0.01836 -0.02934 -0.04769 0.99430 D21 -1.05377 -0.00009 -0.01710 -0.02968 -0.04678 -1.10055 D22 -3.11002 -0.00013 -0.01516 -0.03093 -0.04609 3.12707 D23 -2.09806 -0.00009 -0.02494 -0.02608 -0.05102 -2.14908 D24 2.08937 -0.00008 -0.02369 -0.02642 -0.05010 2.03926 D25 0.03312 -0.00011 -0.02175 -0.02767 -0.04942 -0.01630 D26 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D27 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D28 0.00012 0.00007 0.00196 0.00345 0.00540 0.00552 D29 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158524 0.001800 NO RMS Displacement 0.055216 0.001200 NO Predicted change in Energy=-3.694745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513417 0.109014 -0.259424 2 1 0 -1.548299 0.208618 -1.330756 3 6 0 -2.130268 0.990336 0.497564 4 1 0 -2.673653 1.815541 0.078449 5 1 0 -2.115039 0.925839 1.569733 6 6 0 -0.733421 -1.075171 0.253389 7 1 0 -0.742340 -1.083601 1.338171 8 1 0 -1.209558 -1.992059 -0.084208 9 6 0 1.513455 0.108495 0.259424 10 1 0 1.548371 0.208088 1.330756 11 6 0 0.733052 -1.075423 -0.253388 12 1 0 1.208874 -1.992474 0.084210 13 1 0 0.741968 -1.083857 -1.338170 14 6 0 2.130608 0.989604 -0.497565 15 1 0 2.115357 0.925111 -1.569734 16 1 0 2.674277 1.814623 -0.078451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.315395 2.071841 0.000000 4 H 2.091061 2.415467 1.073260 0.000000 5 H 2.091642 3.041124 1.074216 1.824157 0.000000 6 C 1.507868 2.195827 2.505418 3.485874 2.765080 7 H 2.137569 3.072877 2.633283 3.704307 2.444539 8 H 2.130150 2.551785 3.175034 4.082628 3.474125 9 C 3.071019 3.451527 3.756471 4.525332 3.943467 10 H 3.451527 4.083261 3.852079 4.688035 3.740702 11 C 2.539597 2.830909 3.609694 4.480338 3.929432 12 H 3.456184 3.801177 4.496431 5.438293 4.666019 13 H 2.770090 2.629805 3.990230 4.698914 4.545027 14 C 3.756471 3.852079 4.375540 4.908655 4.722638 15 H 3.943467 3.740702 4.722638 5.142373 5.268065 16 H 4.525332 4.688035 4.908655 5.350232 5.142373 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086905 1.751214 0.000000 9 C 2.539597 2.770090 3.456184 0.000000 10 H 2.830909 2.629805 3.801177 1.076518 0.000000 11 C 1.551568 2.170232 2.154664 1.507868 2.195827 12 H 2.154664 2.491125 2.424290 2.130150 2.551785 13 H 2.170232 3.060387 2.491125 2.137569 3.072877 14 C 3.609694 3.990230 4.496431 1.315395 2.071841 15 H 3.929432 4.545027 4.666019 2.091642 3.041124 16 H 4.480338 4.698914 5.438293 2.091061 2.415467 11 12 13 14 15 11 C 0.000000 12 H 1.086905 0.000000 13 H 1.084851 1.751214 0.000000 14 C 2.505418 3.175034 2.633283 0.000000 15 H 2.765080 3.474125 2.444539 1.074216 0.000000 16 H 3.485874 4.082628 3.704307 1.073260 1.824157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255357 1.514128 -0.108169 2 1 0 -1.326592 1.551905 -0.207767 3 6 0 0.503286 2.129094 -0.989384 4 1 0 0.085633 2.673745 -1.814496 5 1 0 1.575410 2.110974 -0.924889 6 6 0 0.255357 0.732553 1.075883 7 1 0 1.340159 0.738557 1.084315 8 1 0 -0.080960 1.209438 1.992853 9 6 0 0.255357 -1.514128 -0.108169 10 1 0 1.326592 -1.551905 -0.207767 11 6 0 -0.255357 -0.732553 1.075883 12 1 0 0.080960 -1.209438 1.992853 13 1 0 -1.340159 -0.738557 1.084315 14 6 0 -0.503286 -2.129094 -0.989384 15 1 0 -1.575410 -2.110974 -0.924889 16 1 0 -0.085633 -2.673745 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224329 2.1935279 1.7868491 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656455492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000539 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659028 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169509 -0.000181147 -0.000190510 2 1 0.000112243 0.000087273 -0.000238569 3 6 -0.000082577 0.000240394 0.000003280 4 1 -0.000050281 -0.000027014 -0.000027431 5 1 -0.000015604 0.000020909 0.000289028 6 6 0.000288217 -0.000157967 0.000044052 7 1 0.000027156 0.000038821 0.000059953 8 1 -0.000168399 -0.000021316 0.000144934 9 6 -0.000169571 -0.000181088 0.000190510 10 1 -0.000112213 0.000087312 0.000238569 11 6 -0.000288271 -0.000157868 -0.000044052 12 1 0.000168392 -0.000021374 -0.000144934 13 1 -0.000027143 0.000038830 -0.000059953 14 6 0.000082659 0.000240366 -0.000003280 15 1 0.000015611 0.000020904 -0.000289028 16 1 0.000050272 -0.000027032 0.000027431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289028 RMS 0.000143388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000545213 RMS 0.000156641 Search for a local minimum. Step number 3 out of a maximum of 78 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 1 2 3 DE= -4.04D-05 DEPred=-3.69D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2704D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01864 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29942 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40106 Eigenvalues --- 0.62982 0.67102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98935446D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14557 -0.37658 0.23101 Iteration 1 RMS(Cart)= 0.00840202 RMS(Int)= 0.00001878 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 3.35D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A17 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A20 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D2 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D3 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D4 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D5 3.12707 -0.00009 -0.00336 -0.00886 -0.01222 3.11486 D6 -1.10055 -0.00008 -0.00303 -0.00973 -0.01277 -1.11331 D7 0.99430 0.00001 -0.00289 -0.00881 -0.01170 0.98260 D8 -0.01630 -0.00005 -0.00239 -0.00986 -0.01225 -0.02855 D9 2.03926 -0.00004 -0.00206 -0.01073 -0.01280 2.02647 D10 -2.14908 0.00004 -0.00192 -0.00981 -0.01173 -2.16081 D11 1.11657 0.00001 -0.00248 0.00794 0.00546 1.12204 D12 -3.06087 -0.00003 -0.00228 0.00780 0.00552 -3.05535 D13 -1.02076 0.00007 -0.00211 0.00832 0.00621 -1.01455 D14 -1.02076 0.00007 -0.00211 0.00832 0.00621 -1.01455 D15 1.08499 0.00003 -0.00191 0.00818 0.00627 1.09125 D16 3.12510 0.00013 -0.00174 0.00869 0.00695 3.13205 D17 -3.06087 -0.00003 -0.00228 0.00780 0.00552 -3.05535 D18 -0.95513 -0.00007 -0.00208 0.00766 0.00558 -0.94955 D19 1.08499 0.00003 -0.00191 0.00818 0.00627 1.09125 D20 0.99430 0.00001 -0.00289 -0.00881 -0.01170 0.98260 D21 -1.10055 -0.00008 -0.00303 -0.00973 -0.01277 -1.11331 D22 3.12707 -0.00009 -0.00336 -0.00886 -0.01222 3.11486 D23 -2.14908 0.00004 -0.00192 -0.00981 -0.01173 -2.16081 D24 2.03926 -0.00004 -0.00206 -0.01073 -0.01280 2.02647 D25 -0.01630 -0.00005 -0.00239 -0.00986 -0.01225 -0.02855 D26 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D27 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D28 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D29 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027292 0.001800 NO RMS Displacement 0.008408 0.001200 NO Predicted change in Energy=-4.914652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513664 0.110161 -0.257415 2 1 0 -1.542741 0.213015 -1.328834 3 6 0 -2.138243 0.986975 0.498839 4 1 0 -2.683590 1.810465 0.078851 5 1 0 -2.129482 0.919199 1.571161 6 6 0 -0.732204 -1.072889 0.256391 7 1 0 -0.737037 -1.077765 1.341297 8 1 0 -1.210467 -1.990639 -0.076005 9 6 0 1.513702 0.109642 0.257415 10 1 0 1.542814 0.212486 1.328834 11 6 0 0.731836 -1.073141 -0.256390 12 1 0 1.209784 -1.991055 0.076007 13 1 0 0.736667 -1.078020 -1.341296 14 6 0 2.138581 0.986240 -0.498840 15 1 0 2.129797 0.918466 -1.571161 16 1 0 2.684212 1.809543 -0.078853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315606 2.072203 0.000000 4 H 2.091132 2.415567 1.073280 0.000000 5 H 2.092238 3.041863 1.074497 1.824384 0.000000 6 C 1.508073 2.196237 2.505746 3.486138 2.765758 7 H 2.137802 3.073251 2.633679 3.704687 2.445323 8 H 2.130305 2.556575 3.171340 4.079517 3.467693 9 C 3.070830 3.445100 3.763602 4.532322 3.956526 10 H 3.445100 4.072327 3.852129 4.688121 3.747522 11 C 2.538204 2.824541 3.612727 4.482489 3.936559 12 H 3.455929 3.795773 4.500747 5.441499 4.675014 13 H 2.765965 2.619661 3.989411 4.696628 4.548196 14 C 3.763602 3.852129 4.391650 4.926095 4.744024 15 H 3.956526 3.747522 4.744024 5.165937 5.292981 16 H 4.532322 4.688121 4.926095 5.370118 5.165937 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086962 1.751062 0.000000 9 C 2.538204 2.765965 3.455929 0.000000 10 H 2.824541 2.619661 3.795773 1.076737 0.000000 11 C 1.551245 2.170303 2.155663 1.508073 2.196237 12 H 2.155663 2.495029 2.425020 2.130305 2.556575 13 H 2.170303 3.060736 2.495029 2.137802 3.073251 14 C 3.612727 3.989411 4.500747 1.315606 2.072203 15 H 3.936559 4.548196 4.675014 2.092238 3.041863 16 H 4.482489 4.696628 5.441499 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086962 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505746 3.171340 2.633679 0.000000 15 H 2.765758 3.467693 2.445323 1.074497 0.000000 16 H 3.486138 4.079517 3.704687 1.073280 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256725 1.513801 -0.109301 2 1 0 -1.328130 1.543383 -0.212150 3 6 0 0.499815 2.138184 -0.986007 4 1 0 0.080076 2.683865 -1.809404 5 1 0 1.572132 2.128923 -0.918232 6 6 0 0.256725 0.731903 1.073615 7 1 0 1.341632 0.736240 1.078493 8 1 0 -0.075454 1.210160 1.991447 9 6 0 0.256725 -1.513801 -0.109301 10 1 0 1.328130 -1.543383 -0.212150 11 6 0 -0.256725 -0.731903 1.073615 12 1 0 0.075454 -1.210160 1.991447 13 1 0 -1.341632 -0.736240 1.078493 14 6 0 -0.499815 -2.138184 -0.986007 15 1 0 -1.572132 -2.128923 -0.918232 16 1 0 -0.080076 -2.683865 -1.809404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477888 2.1837426 1.7825009 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038984059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000956 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665675 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033998 0.000024086 -0.000008647 2 1 0.000070967 0.000028498 -0.000064627 3 6 -0.000118914 0.000006015 -0.000014540 4 1 0.000019726 0.000013401 -0.000007857 5 1 0.000047895 0.000042356 0.000073414 6 6 0.000180154 -0.000140065 -0.000090086 7 1 0.000035554 0.000024346 0.000001915 8 1 -0.000072683 0.000001329 0.000049010 9 6 -0.000033990 0.000024098 0.000008647 10 1 -0.000070957 0.000028522 0.000064627 11 6 -0.000180202 -0.000140003 0.000090086 12 1 0.000072683 0.000001304 -0.000049010 13 1 -0.000035545 0.000024358 -0.000001915 14 6 0.000118916 0.000005974 0.000014540 15 1 -0.000047880 0.000042372 -0.000073414 16 1 -0.000019721 0.000013408 0.000007857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180202 RMS 0.000066480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266203 RMS 0.000072976 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -6.65D-06 DEPred=-4.91D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3926D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01857 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09165 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21307 0.21965 Eigenvalues --- 0.22000 0.22618 0.28737 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37790 Eigenvalues --- 0.62982 0.65039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.57660099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13739 0.00468 -0.47911 0.33704 Iteration 1 RMS(Cart)= 0.00229526 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 3.00D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A15 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A16 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A17 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D2 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D3 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D4 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D5 3.11486 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D6 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D7 0.98260 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D8 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D9 2.02647 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D10 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D11 1.12204 -0.00004 0.00001 -0.00151 -0.00150 1.12054 D12 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D13 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D14 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D15 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D17 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D18 -0.94955 -0.00004 0.00051 -0.00079 -0.00028 -0.94983 D19 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D20 0.98260 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D21 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D22 3.11486 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D23 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D24 2.02647 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D25 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D26 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D27 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D28 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D29 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008495 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-1.340684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511800 0.110243 -0.257021 2 1 0 -1.538246 0.214668 -1.328446 3 6 0 -2.136849 0.986995 0.499022 4 1 0 -2.680066 1.811781 0.078789 5 1 0 -2.129341 0.918773 1.571422 6 6 0 -0.731945 -1.074162 0.256668 7 1 0 -0.736070 -1.078412 1.341583 8 1 0 -1.211888 -1.991367 -0.074850 9 6 0 1.511838 0.109724 0.257021 10 1 0 1.538319 0.214141 1.328446 11 6 0 0.731576 -1.074414 -0.256667 12 1 0 1.211205 -1.991782 0.074852 13 1 0 0.735700 -1.078666 -1.341582 14 6 0 2.137188 0.986261 -0.499023 15 1 0 2.129657 0.918040 -1.571423 16 1 0 2.680688 1.810861 -0.078791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508266 2.196313 2.506164 3.486472 2.766421 7 H 2.137801 3.073206 2.634008 3.704995 2.445972 8 H 2.130703 2.558241 3.171044 4.079594 3.467109 9 C 3.067023 3.439146 3.760463 4.527784 3.954794 10 H 3.439146 4.065012 3.846051 4.680691 3.742630 11 C 2.536957 2.821796 3.612248 4.481289 3.936946 12 H 3.455923 3.794357 4.501388 5.441424 4.676569 13 H 2.764242 2.616049 3.988272 4.694634 4.547946 14 C 3.760463 3.846051 4.389018 4.921512 4.742844 15 H 3.954794 3.742630 4.742844 5.162887 5.293065 16 H 4.527784 4.680691 4.921512 5.363069 5.162887 6 7 8 9 10 6 C 0.000000 7 H 1.084932 0.000000 8 H 1.086974 1.751049 0.000000 9 C 2.536957 2.764242 3.455923 0.000000 10 H 2.821796 2.616049 3.794357 1.076826 0.000000 11 C 1.550937 2.169885 2.156598 1.508266 2.196313 12 H 2.156598 2.496143 2.427713 2.130703 2.558241 13 H 2.169885 3.060307 2.496143 2.137801 3.073206 14 C 3.612248 3.988272 4.501388 1.315668 2.072306 15 H 3.936946 4.547946 4.676569 2.092434 3.042103 16 H 4.481289 4.694634 5.441424 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171044 2.634008 0.000000 15 H 2.766421 3.467109 2.445972 1.074594 0.000000 16 H 3.486472 4.079594 3.704995 1.073291 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256782 1.511860 -0.109637 2 1 0 -1.328203 1.538492 -0.214059 3 6 0 0.499360 2.136939 -0.986282 4 1 0 0.079212 2.680364 -1.810975 5 1 0 1.571758 2.129251 -0.918060 6 6 0 0.256782 0.731720 1.074634 7 1 0 1.341699 0.735673 1.078885 8 1 0 -0.074660 1.211558 1.991920 9 6 0 0.256782 -1.511860 -0.109637 10 1 0 1.328203 -1.538492 -0.214059 11 6 0 -0.256782 -0.731720 1.074634 12 1 0 0.074660 -1.211558 1.991920 13 1 0 -1.341699 -0.735673 1.078885 14 6 0 -0.499360 -2.136939 -0.986282 15 1 0 -1.571758 -2.129251 -0.918060 16 1 0 -0.079212 -2.680364 -1.810975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429844 2.1870218 1.7840737 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375658564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021292 0.000030403 -0.000009469 2 1 0.000006368 -0.000008951 -0.000002280 3 6 0.000026251 0.000001824 0.000005446 4 1 -0.000004058 -0.000010648 -0.000000984 5 1 -0.000009111 -0.000002194 -0.000002228 6 6 0.000047258 -0.000021643 0.000011057 7 1 0.000002208 -0.000001856 0.000010909 8 1 0.000014013 0.000013053 -0.000009959 9 6 0.000021303 0.000030396 0.000009469 10 1 -0.000006371 -0.000008948 0.000002280 11 6 -0.000047266 -0.000021627 -0.000011057 12 1 -0.000014009 0.000013058 0.000009959 13 1 -0.000002209 -0.000001855 -0.000010909 14 6 -0.000026250 0.000001833 -0.000005446 15 1 0.000009110 -0.000002197 0.000002228 16 1 0.000004054 -0.000010649 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047266 RMS 0.000015754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057339 RMS 0.000010062 Search for a local minimum. Step number 5 out of a maximum of 78 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 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4991D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37555 Eigenvalues --- 0.62982 0.65044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67375884D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88864 0.14266 -0.00113 -0.07212 0.04195 Iteration 1 RMS(Cart)= 0.00081647 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.80D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A14 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D2 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D3 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D4 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D5 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D6 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D7 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D8 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D9 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D10 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D11 1.12054 0.00001 -0.00026 -0.00030 -0.00057 1.11997 D12 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D13 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D14 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D15 1.09173 0.00000 -0.00036 -0.00045 -0.00081 1.09091 D16 3.13328 0.00000 -0.00040 -0.00037 -0.00076 3.13252 D17 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D18 -0.94983 -0.00001 -0.00032 -0.00054 -0.00086 -0.95069 D19 1.09173 0.00000 -0.00036 -0.00045 -0.00081 1.09091 D20 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D21 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D22 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D23 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D24 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D25 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D28 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-3.531267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511580 0.110609 -0.256778 2 1 0 -1.537336 0.215672 -1.328158 3 6 0 -2.137271 0.986738 0.499444 4 1 0 -2.680526 1.811571 0.079371 5 1 0 -2.130600 0.917742 1.571798 6 6 0 -0.731892 -1.074052 0.256645 7 1 0 -0.736093 -1.078691 1.341573 8 1 0 -1.211857 -1.991071 -0.075297 9 6 0 1.511618 0.110090 0.256777 10 1 0 1.537410 0.215145 1.328158 11 6 0 0.731523 -1.074303 -0.256644 12 1 0 1.211174 -1.991487 0.075299 13 1 0 0.735723 -1.078945 -1.341572 14 6 0 2.137610 0.986003 -0.499445 15 1 0 2.130915 0.917009 -1.571799 16 1 0 2.681148 1.810651 -0.079373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466729 9 C 3.066508 3.437920 3.760557 4.527757 3.955671 10 H 3.437920 4.063260 3.845179 4.679640 3.742633 11 C 2.536835 2.821329 3.612414 4.481434 3.937409 12 H 3.455788 3.794146 4.501311 5.441378 4.676598 13 H 2.764451 2.615914 3.988794 4.695202 4.548658 14 C 3.760557 3.845179 4.390032 4.922501 4.744715 15 H 3.955671 3.742633 4.744715 5.164936 5.295537 16 H 4.527757 4.679640 4.922501 5.364023 5.164936 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536835 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 1.550822 2.169842 2.156403 1.508290 2.196298 12 H 2.156403 2.495695 2.427706 2.130687 2.558380 13 H 2.169842 3.060313 2.495695 2.137882 3.073244 14 C 3.612414 3.988794 4.501311 1.315660 2.072341 15 H 3.937409 4.548658 4.676598 2.092448 3.042139 16 H 4.481434 4.695202 5.441378 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466729 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 1.511615 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.499572 2.137411 -0.985977 4 1 0 0.079531 2.680832 -1.810717 5 1 0 1.571925 2.130664 -0.916982 6 6 0 0.256688 0.731692 1.074571 7 1 0 1.341617 0.735828 1.079211 8 1 0 -0.075226 1.211520 1.991673 9 6 0 0.256688 -1.511615 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075226 -1.211520 1.991673 13 1 0 -1.341617 -0.735828 1.079211 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130664 -0.916982 16 1 0 -0.079531 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446568 2.1866105 1.7839110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382882137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014607 0.000007082 0.000002983 2 1 0.000003526 -0.000002590 0.000001128 3 6 -0.000005286 -0.000006964 -0.000000127 4 1 0.000002851 0.000003108 0.000000020 5 1 0.000002296 0.000001713 -0.000001495 6 6 0.000009241 -0.000004926 -0.000002023 7 1 -0.000001416 0.000001250 -0.000002351 8 1 -0.000004065 0.000001327 -0.000000556 9 6 0.000014609 0.000007077 -0.000002983 10 1 -0.000003527 -0.000002589 -0.000001128 11 6 -0.000009242 -0.000004923 0.000002023 12 1 0.000004065 0.000001326 0.000000556 13 1 0.000001417 0.000001250 0.000002351 14 6 0.000005284 -0.000006966 0.000000127 15 1 -0.000002296 0.000001714 0.000001495 16 1 -0.000002849 0.000003109 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014609 RMS 0.000004739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010263 RMS 0.000003231 Search for a local minimum. Step number 6 out of a maximum of 78 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 1 2 3 4 5 6 DE= -2.74D-08 DEPred=-3.53D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.37D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03734 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20606 0.21963 Eigenvalues --- 0.22000 0.22804 0.28654 0.31563 0.32101 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37728 Eigenvalues --- 0.62982 0.65015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60535724D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84569 0.15580 -0.00222 0.00471 -0.00398 Iteration 1 RMS(Cart)= 0.00009082 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.94D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D3 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D8 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D9 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D19 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D22 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D23 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D24 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D28 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.403747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,11) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,11) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,11) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(6,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(6,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(6,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.0447 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) 56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 115.9106 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) -123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,11,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,11,13) -58.1753 -DE/DX = 0.0 ! ! D14 D(7,6,11,9) -58.1753 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) 179.4799 -DE/DX = 0.0 ! ! D17 D(8,6,11,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) -54.4705 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) 62.5047 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0447 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,6) -123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9106 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511580 0.110609 -0.256778 2 1 0 -1.537336 0.215672 -1.328158 3 6 0 -2.137271 0.986738 0.499444 4 1 0 -2.680526 1.811571 0.079371 5 1 0 -2.130600 0.917742 1.571798 6 6 0 -0.731892 -1.074052 0.256645 7 1 0 -0.736093 -1.078691 1.341573 8 1 0 -1.211857 -1.991071 -0.075297 9 6 0 1.511618 0.110090 0.256777 10 1 0 1.537410 0.215145 1.328158 11 6 0 0.731523 -1.074303 -0.256644 12 1 0 1.211174 -1.991487 0.075299 13 1 0 0.735723 -1.078945 -1.341572 14 6 0 2.137610 0.986003 -0.499445 15 1 0 2.130915 0.917009 -1.571799 16 1 0 2.681148 1.810651 -0.079373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466729 9 C 3.066508 3.437920 3.760557 4.527757 3.955671 10 H 3.437920 4.063260 3.845179 4.679640 3.742633 11 C 2.536835 2.821329 3.612414 4.481434 3.937409 12 H 3.455788 3.794146 4.501311 5.441378 4.676598 13 H 2.764451 2.615914 3.988794 4.695202 4.548658 14 C 3.760557 3.845179 4.390032 4.922501 4.744715 15 H 3.955671 3.742633 4.744715 5.164936 5.295537 16 H 4.527757 4.679640 4.922501 5.364023 5.164936 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536835 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 1.550822 2.169842 2.156403 1.508290 2.196298 12 H 2.156403 2.495695 2.427706 2.130687 2.558380 13 H 2.169842 3.060313 2.495695 2.137882 3.073244 14 C 3.612414 3.988794 4.501311 1.315660 2.072341 15 H 3.937409 4.548658 4.676598 2.092448 3.042139 16 H 4.481434 4.695202 5.441378 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466729 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 1.511615 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.499572 2.137411 -0.985977 4 1 0 0.079531 2.680832 -1.810717 5 1 0 1.571925 2.130664 -0.916982 6 6 0 0.256688 0.731692 1.074571 7 1 0 1.341617 0.735828 1.079211 8 1 0 -0.075226 1.211520 1.991673 9 6 0 0.256688 -1.511615 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075226 -1.211520 1.991673 13 1 0 -1.341617 -0.735828 1.079211 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130664 -0.916982 16 1 0 -0.079531 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446568 2.1866105 1.7839110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 8 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 12 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 13 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 14 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000186 -0.090307 0.003923 2 H 0.002267 -0.000154 0.000186 0.000019 -0.000404 -0.000024 3 C 0.001954 0.000533 0.000696 0.000060 0.000848 -0.000049 4 H 0.000056 -0.000064 0.000006 0.000001 -0.000071 0.000001 5 H 0.002358 0.000080 0.000027 0.000028 0.000001 0.000000 6 C 0.391223 0.387702 -0.090307 -0.000404 0.248416 -0.045026 7 H 0.501007 -0.023223 -0.001258 0.001946 -0.041200 -0.001294 8 H -0.023223 0.503809 0.003923 -0.000024 -0.045026 -0.001409 9 C -0.001258 0.003923 5.266748 0.398152 0.267077 -0.048813 10 H 0.001946 -0.000024 0.398152 0.461019 -0.041260 -0.000154 11 C -0.041200 -0.045026 0.267077 -0.041260 5.458653 0.387702 12 H -0.001294 -0.001409 -0.048813 -0.000154 0.387702 0.503809 13 H 0.002908 -0.001294 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000080 -0.000049 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000004 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000001 0.000001 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C 0.000080 -0.000064 0.000000 0.000004 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041200 0.000848 0.000001 -0.000071 7 H 0.002908 0.000080 0.000004 0.000001 8 H -0.001294 -0.000049 0.000000 0.000001 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8253 ZZZZ= -250.2974 XXXY= -34.7291 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1782 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382882137D+02 E-N=-9.757276564320D+02 KE= 2.312793205013D+02 Symmetry A KE= 1.166988398978D+02 Symmetry B KE= 1.145804806035D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|SB4510|28-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Product optimization after IRC computation from chair TS||0,1|C,-1.5115802672,0.1106090637,-0.256777 593|H,-1.5373359815,0.2156715003,-1.328158211|C,-2.1372708064,0.986737 7062,0.4994441838|H,-2.6805258876,1.8115710911,0.0793712125|H,-2.13059 9503,0.9177424327,1.5717982401|C,-0.7318916919,-1.0740517156,0.2566446 796|H,-0.7360933008,-1.0786907061,1.3415733127|H,-1.2118571226,-1.9910 708653,-0.0752974733|C,1.5116182979,0.1100903117,0.2567774824|H,1.5374 100838,0.2151449494,1.3281579974|C,0.7315230181,-1.0743031972,-0.25664 36288|H,1.2111735644,-1.9914867623,0.0752994235|H,0.7357230338,-1.0789 446938,-1.3415722572|C,2.1376096167,0.9860033317,-0.4994451533|H,2.130 9146241,0.9170093013,-1.571799142|H,2.6811478704,1.8106505546,-0.07937 29908||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.707e-0 09|RMSF=4.739e-006|Dipole=-0.0000257,-0.1497263,0.|Quadrupole=-2.20733 38,0.3270825,1.8802514,0.0004352,0.1181338,-0.0000195|PG=C02 [X(C6H10) ]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:43:56 2013.