Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 448. 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=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS_mi nimum.chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; --------------- Boat_TS_minimum --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -0.52589 0.8892 0.67897 C(Iso=12) 0.38515 0.18902 1.65736 C(Iso=12) 0.12362 -0.96304 2.23821 C(Iso=12) -0.33319 -0.76382 -2.45655 C(Iso=12) 0.2849 -0.36457 -1.36522 C(Iso=12) 0.11222 0.99431 -0.73364 H(Iso=1) -0.73343 1.893 1.03968 H(Iso=1) -1.46881 0.36093 0.60183 H(Iso=1) 1.31355 0.69375 1.8665 H(Iso=1) -0.79111 -1.49521 2.05255 H(Iso=1) 0.81083 -1.4207 2.92422 H(Iso=1) -0.18987 -1.74851 -2.8593 H(Iso=1) -1.00777 -0.12325 -2.99494 H(Iso=1) 0.94719 -1.0358 -0.84937 H(Iso=1) 1.07769 1.4857 -0.64573 H(Iso=1) -0.51556 1.61504 -1.36327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 estimate D2E/DX2 ! ! R2 R(1,6) 1.5536 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(1,8) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.3164 estimate D2E/DX2 ! ! R6 R(2,9) 1.0772 estimate D2E/DX2 ! ! R7 R(3,10) 1.0744 estimate D2E/DX2 ! ! R8 R(3,11) 1.0735 estimate D2E/DX2 ! ! R9 R(4,5) 1.3162 estimate D2E/DX2 ! ! R10 R(4,12) 1.0735 estimate D2E/DX2 ! ! R11 R(4,13) 1.0748 estimate D2E/DX2 ! ! R12 R(5,6) 1.5084 estimate D2E/DX2 ! ! R13 R(5,14) 1.0748 estimate D2E/DX2 ! ! R14 R(6,15) 1.0869 estimate D2E/DX2 ! ! R15 R(6,16) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8954 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.1889 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.1991 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.5277 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.0061 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.9264 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9004 estimate D2E/DX2 ! ! A8 A(1,2,9) 115.3886 estimate D2E/DX2 ! ! A9 A(3,2,9) 119.7089 estimate D2E/DX2 ! ! A10 A(2,3,10) 121.7587 estimate D2E/DX2 ! ! A11 A(2,3,11) 121.8635 estimate D2E/DX2 ! ! A12 A(10,3,11) 116.3777 estimate D2E/DX2 ! ! A13 A(5,4,12) 121.7781 estimate D2E/DX2 ! ! A14 A(5,4,13) 121.9559 estimate D2E/DX2 ! ! A15 A(12,4,13) 116.266 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.5192 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.8577 estimate D2E/DX2 ! ! A18 A(6,5,14) 115.6058 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.5173 estimate D2E/DX2 ! ! A20 A(1,6,15) 108.7778 estimate D2E/DX2 ! ! A21 A(1,6,16) 109.2015 estimate D2E/DX2 ! ! A22 A(5,6,15) 109.8442 estimate D2E/DX2 ! ! A23 A(5,6,16) 109.8062 estimate D2E/DX2 ! ! A24 A(15,6,16) 107.6034 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -115.584 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 63.8794 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 124.2515 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -56.2851 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 5.8726 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -174.664 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 65.9052 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -55.3904 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -172.5619 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -173.5447 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 65.1597 estimate D2E/DX2 ! ! D12 D(7,1,6,16) -52.0118 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -56.2367 estimate D2E/DX2 ! ! D14 D(8,1,6,15) -177.5323 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 65.2962 estimate D2E/DX2 ! ! D16 D(1,2,3,10) -0.4772 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 179.6619 estimate D2E/DX2 ! ! D18 D(9,2,3,10) -179.9192 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 0.2199 estimate D2E/DX2 ! ! D20 D(12,4,5,6) -178.9436 estimate D2E/DX2 ! ! D21 D(12,4,5,14) -0.5293 estimate D2E/DX2 ! ! D22 D(13,4,5,6) 1.1447 estimate D2E/DX2 ! ! D23 D(13,4,5,14) 179.559 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 115.7198 estimate D2E/DX2 ! ! D25 D(4,5,6,15) -123.6069 estimate D2E/DX2 ! ! D26 D(4,5,6,16) -5.4617 estimate D2E/DX2 ! ! D27 D(14,5,6,1) -62.7553 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 57.918 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 176.0633 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 -0.525893 0.889202 0.678973 2 6 0 0.385145 0.189023 1.657362 3 6 0 0.123623 -0.963038 2.238210 4 6 0 -0.333185 -0.763823 -2.456548 5 6 0 0.284896 -0.364567 -1.365225 6 6 0 0.112219 0.994312 -0.733637 7 1 0 -0.733430 1.893004 1.039676 8 1 0 -1.468806 0.360934 0.601832 9 1 0 1.313545 0.693755 1.866495 10 1 0 -0.791114 -1.495212 2.052551 11 1 0 0.810833 -1.420699 2.924217 12 1 0 -0.189866 -1.748514 -2.859299 13 1 0 -1.007768 -0.123253 -2.994939 14 1 0 0.947187 -1.035804 -0.849373 15 1 0 1.077688 1.485696 -0.645735 16 1 0 -0.515563 1.615039 -1.363272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509135 0.000000 3 C 2.506768 1.316443 0.000000 4 C 3.549805 4.283476 4.721135 0.000000 5 C 2.531415 3.074499 3.656353 1.316212 0.000000 6 C 1.553610 2.537688 3.558543 2.501568 1.508401 7 H 1.086645 2.129859 3.213721 4.409366 3.452125 8 H 1.083560 2.140288 2.639406 3.450855 2.733338 9 H 2.198168 1.077227 2.073415 4.850253 3.552770 10 H 2.764504 2.091986 1.074440 4.590926 3.757305 11 H 3.487635 2.092208 1.073460 5.540116 4.448745 12 H 4.426040 4.948224 5.167190 1.073483 2.091164 13 H 3.841211 4.866378 5.419515 1.074829 2.094083 14 H 2.865563 2.846017 3.196361 2.072761 1.074845 15 H 2.163823 2.732258 3.901754 3.214023 2.137676 16 H 2.167421 3.459629 4.475011 2.624404 2.135318 6 7 8 9 10 6 C 0.000000 7 H 2.160419 0.000000 8 H 2.164321 1.754914 0.000000 9 H 2.879967 2.512357 3.074349 0.000000 10 H 3.844032 3.536841 2.451352 3.042332 0.000000 11 H 4.438495 4.113012 3.710046 2.417107 1.825264 12 H 3.483215 5.362660 4.250281 5.527934 4.954991 13 H 2.759857 4.518703 3.658382 5.448811 5.235109 14 H 2.198167 3.869224 3.145456 3.240606 3.413782 15 H 1.086884 2.507321 3.050598 2.644636 4.433845 16 H 1.084367 2.428764 2.518549 3.824369 4.627898 11 12 13 14 15 11 H 0.000000 12 H 5.878598 0.000000 13 H 6.326696 1.824509 0.000000 14 H 3.795618 2.416744 3.042705 0.000000 15 H 4.611171 4.119063 3.529392 2.533073 0.000000 16 H 5.418265 3.695628 2.434392 3.070944 1.752153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653407 0.924440 0.489354 2 6 0 1.687799 0.135338 -0.275393 3 6 0 2.228288 -0.993156 0.133746 4 6 0 -2.483931 -0.711323 0.202109 5 6 0 -1.341978 -0.379885 -0.362255 6 6 0 -0.703958 0.983413 -0.264162 7 1 0 1.013025 1.939750 0.632945 8 1 0 0.495392 0.485169 1.467196 9 1 0 1.975902 0.551323 -1.226377 10 1 0 1.964201 -1.437923 1.075480 11 1 0 2.957826 -1.517728 -0.453550 12 1 0 -2.890112 -1.701366 0.117262 13 1 0 -3.062417 -0.007080 0.771892 14 1 0 -0.787399 -1.113343 -0.918826 15 1 0 -0.534065 1.383801 -1.260225 16 1 0 -1.370114 1.664437 0.253811 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7550701 1.9851396 1.6933596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1137670388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692593673 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17311 -11.16841 -11.16822 -11.16769 -11.15841 Alpha occ. eigenvalues -- -11.15410 -1.09981 -1.04958 -0.97671 -0.86571 Alpha occ. eigenvalues -- -0.76658 -0.74665 -0.65369 -0.63727 -0.59998 Alpha occ. eigenvalues -- -0.59610 -0.54908 -0.52205 -0.50749 -0.47384 Alpha occ. eigenvalues -- -0.46437 -0.36945 -0.35254 Alpha virt. eigenvalues -- 0.18513 0.19548 0.29136 0.30087 0.30546 Alpha virt. eigenvalues -- 0.31055 0.33381 0.36115 0.36340 0.37417 Alpha virt. eigenvalues -- 0.38093 0.38863 0.43662 0.50407 0.52552 Alpha virt. eigenvalues -- 0.59913 0.60623 0.86431 0.87582 0.94203 Alpha virt. eigenvalues -- 0.94810 0.96874 1.01341 1.02959 1.04111 Alpha virt. eigenvalues -- 1.09079 1.10036 1.11564 1.11925 1.14212 Alpha virt. eigenvalues -- 1.17402 1.19465 1.29421 1.31558 1.34777 Alpha virt. eigenvalues -- 1.34903 1.38410 1.39931 1.40510 1.43519 Alpha virt. eigenvalues -- 1.44743 1.53084 1.59830 1.64070 1.65394 Alpha virt. eigenvalues -- 1.74272 1.76895 2.00645 2.09077 2.33335 Alpha virt. eigenvalues -- 2.48691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455100 0.270615 -0.079417 0.000403 -0.092219 0.248844 2 C 0.270615 5.289850 0.541877 0.000183 -0.000876 -0.091183 3 C -0.079417 0.541877 5.195262 0.000063 0.000221 0.000473 4 C 0.000403 0.000183 0.000063 5.196691 0.543624 -0.080927 5 C -0.092219 -0.000876 0.000221 0.543624 5.290557 0.266845 6 C 0.248844 -0.091183 0.000473 -0.080927 0.266845 5.462244 7 H 0.386478 -0.048372 0.001184 -0.000027 0.004149 -0.044785 8 H 0.388875 -0.048991 0.001792 0.001086 -0.000293 -0.041781 9 H -0.040447 0.397867 -0.041093 0.000001 0.000151 0.000139 10 H -0.001825 -0.054318 0.399448 0.000007 0.000092 0.000002 11 H 0.002587 -0.051596 0.395946 0.000000 0.000005 -0.000072 12 H -0.000070 0.000001 0.000001 0.396787 -0.051658 0.002658 13 H 0.000021 -0.000002 -0.000001 0.399789 -0.054852 -0.001874 14 H -0.001334 0.004039 0.001533 -0.039370 0.395578 -0.039292 15 H -0.048272 -0.001259 0.000172 0.001057 -0.047764 0.384086 16 H -0.037784 0.003554 -0.000049 0.001824 -0.050250 0.393722 7 8 9 10 11 12 1 C 0.386478 0.388875 -0.040447 -0.001825 0.002587 -0.000070 2 C -0.048372 -0.048991 0.397867 -0.054318 -0.051596 0.000001 3 C 0.001184 0.001792 -0.041093 0.399448 0.395946 0.000001 4 C -0.000027 0.001086 0.000001 0.000007 0.000000 0.396787 5 C 0.004149 -0.000293 0.000151 0.000092 0.000005 -0.051658 6 C -0.044785 -0.041781 0.000139 0.000002 -0.000072 0.002658 7 H 0.504716 -0.021916 -0.000743 0.000054 -0.000062 0.000001 8 H -0.021916 0.489857 0.002211 0.002259 0.000056 -0.000012 9 H -0.000743 0.002211 0.460568 0.002296 -0.002088 0.000000 10 H 0.000054 0.002259 0.002296 0.464594 -0.021380 0.000000 11 H -0.000062 0.000056 -0.002088 -0.021380 0.466743 0.000000 12 H 0.000001 -0.000012 0.000000 0.000000 0.000000 0.467728 13 H -0.000002 0.000062 0.000000 0.000000 0.000000 -0.021979 14 H 0.000009 0.000284 0.000065 0.000037 0.000034 -0.001963 15 H -0.000556 0.003157 0.001826 0.000006 0.000001 -0.000064 16 H -0.002048 -0.000896 -0.000039 -0.000001 0.000001 0.000055 13 14 15 16 1 C 0.000021 -0.001334 -0.048272 -0.037784 2 C -0.000002 0.004039 -0.001259 0.003554 3 C -0.000001 0.001533 0.000172 -0.000049 4 C 0.399789 -0.039370 0.001057 0.001824 5 C -0.054852 0.395578 -0.047764 -0.050250 6 C -0.001874 -0.039292 0.384086 0.393722 7 H -0.000002 0.000009 -0.000556 -0.002048 8 H 0.000062 0.000284 0.003157 -0.000896 9 H 0.000000 0.000065 0.001826 -0.000039 10 H 0.000000 0.000037 0.000006 -0.000001 11 H 0.000000 0.000034 0.000001 0.000001 12 H -0.021979 -0.001963 -0.000064 0.000055 13 H 0.472760 0.002201 0.000069 0.002379 14 H 0.002201 0.442343 -0.000303 0.002169 15 H 0.000069 -0.000303 0.513854 -0.023270 16 H 0.002379 0.002169 -0.023270 0.491857 Mulliken charges: 1 1 C -0.451557 2 C -0.211391 3 C -0.417412 4 C -0.421191 5 C -0.203310 6 C -0.459098 7 H 0.221919 8 H 0.224251 9 H 0.219287 10 H 0.208728 11 H 0.209826 12 H 0.208516 13 H 0.201427 14 H 0.233970 15 H 0.217260 16 H 0.218777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005387 2 C 0.007896 3 C 0.001141 4 C -0.011248 5 C 0.030660 6 C -0.023062 Electronic spatial extent (au): = 761.2282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1525 Y= 0.2908 Z= -0.0512 Tot= 0.3323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2465 YY= -37.4271 ZZ= -39.0298 XY= -0.7235 XZ= -2.2809 YZ= -0.0930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3454 YY= 1.4741 ZZ= -0.1287 XY= -0.7235 XZ= -2.2809 YZ= -0.0930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7669 YYY= -0.5716 ZZZ= -0.0702 XYY= 0.0704 XXY= -4.9346 XXZ= 1.2245 XZZ= 3.2998 YZZ= 0.6812 YYZ= 0.0191 XYZ= -1.8348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.7523 YYYY= -218.5612 ZZZZ= -92.4248 XXXY= -9.0844 XXXZ= -31.6317 YYYX= 2.6949 YYYZ= 1.4490 ZZZX= -3.0957 ZZZY= -2.6531 XXYY= -145.6006 XXZZ= -141.3654 YYZZ= -52.0222 XXYZ= 1.5288 YYXZ= 0.1140 ZZXY= -2.9717 N-N= 2.181137670388D+02 E-N=-9.744543988207D+02 KE= 2.312833250095D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012799 -0.000054807 0.000030695 2 6 0.000027749 0.000039859 0.000061210 3 6 0.000070299 0.000089712 0.000179298 4 6 0.000103224 0.000141474 -0.000271325 5 6 -0.000179456 -0.000112892 -0.000017914 6 6 -0.000024334 -0.000112331 0.000022123 7 1 -0.000002925 -0.000003382 -0.000002085 8 1 -0.000000044 -0.000006936 0.000006598 9 1 0.000002101 0.000006338 -0.000001357 10 1 0.000006178 0.000004637 0.000022288 11 1 0.000008683 0.000014248 0.000016660 12 1 -0.000000082 0.000012050 -0.000026157 13 1 0.000037926 0.000030092 -0.000037687 14 1 -0.000043658 -0.000026781 0.000012710 15 1 0.000002939 -0.000019145 0.000002015 16 1 0.000004199 -0.000002136 0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271325 RMS 0.000068871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917622 RMS 0.000188736 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 0.00645 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03197 0.03197 0.04159 Eigenvalues --- 0.04186 0.05433 0.05441 0.09134 0.09172 Eigenvalues --- 0.12698 0.12729 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21979 Eigenvalues --- 0.22000 0.22001 0.27347 0.31438 0.31512 Eigenvalues --- 0.35175 0.35203 0.35472 0.35568 0.36331 Eigenvalues --- 0.36624 0.36626 0.36675 0.36793 0.36796 Eigenvalues --- 0.62826 0.62885 RFO step: Lambda=-9.88666808D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04704351 RMS(Int)= 0.00053822 Iteration 2 RMS(Cart)= 0.00081691 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85185 0.00018 0.00000 0.00057 0.00057 2.85242 R2 2.93590 0.00024 0.00000 0.00087 0.00087 2.93677 R3 2.05346 0.00000 0.00000 -0.00001 -0.00001 2.05345 R4 2.04763 0.00000 0.00000 0.00001 0.00001 2.04764 R5 2.48772 -0.00002 0.00000 -0.00002 -0.00002 2.48769 R6 2.03566 0.00000 0.00000 0.00001 0.00001 2.03568 R7 2.03040 -0.00001 0.00000 -0.00003 -0.00003 2.03037 R8 2.02854 0.00001 0.00000 0.00003 0.00003 2.02857 R9 2.48728 0.00016 0.00000 0.00025 0.00025 2.48753 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03113 0.00001 0.00000 0.00004 0.00004 2.03117 R12 2.85046 0.00009 0.00000 0.00030 0.00030 2.85076 R13 2.03116 0.00000 0.00000 -0.00001 -0.00001 2.03115 R14 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R15 2.04916 -0.00001 0.00000 -0.00002 -0.00002 2.04914 A1 1.95294 0.00029 0.00000 0.00147 0.00146 1.95441 A2 1.90571 -0.00023 0.00000 -0.00348 -0.00348 1.90223 A3 1.92334 0.00005 0.00000 0.00277 0.00276 1.92610 A4 1.89417 -0.00016 0.00000 -0.00263 -0.00263 1.89154 A5 1.90252 0.00000 0.00000 0.00203 0.00202 1.90454 A6 1.88367 0.00004 0.00000 -0.00030 -0.00029 1.88338 A7 2.17992 0.00035 0.00000 0.00158 0.00158 2.18150 A8 2.01391 -0.00018 0.00000 -0.00081 -0.00081 2.01310 A9 2.08931 -0.00017 0.00000 -0.00074 -0.00074 2.08858 A10 2.12509 0.00003 0.00000 0.00016 0.00016 2.12525 A11 2.12692 -0.00003 0.00000 -0.00017 -0.00017 2.12674 A12 2.03117 0.00000 0.00000 0.00001 0.00001 2.03118 A13 2.12543 0.00003 0.00000 0.00020 0.00020 2.12563 A14 2.12853 -0.00002 0.00000 -0.00012 -0.00012 2.12841 A15 2.02922 -0.00001 0.00000 -0.00008 -0.00008 2.02914 A16 2.17327 -0.00024 0.00000 -0.00105 -0.00106 2.17221 A17 2.09191 0.00011 0.00000 0.00053 0.00052 2.09243 A18 2.01770 0.00014 0.00000 0.00069 0.00069 2.01839 A19 1.94634 0.00092 0.00000 0.00456 0.00456 1.95090 A20 1.89853 -0.00040 0.00000 -0.00198 -0.00198 1.89655 A21 1.90593 -0.00011 0.00000 0.00003 0.00003 1.90596 A22 1.91714 -0.00013 0.00000 0.00035 0.00035 1.91749 A23 1.91648 -0.00043 0.00000 -0.00239 -0.00239 1.91409 A24 1.87803 0.00012 0.00000 -0.00074 -0.00074 1.87729 D1 -2.01732 -0.00024 0.00000 -0.01564 -0.01564 -2.03296 D2 1.11491 -0.00016 0.00000 -0.01117 -0.01117 1.10374 D3 2.16860 -0.00007 0.00000 -0.01097 -0.01097 2.15763 D4 -0.98236 0.00001 0.00000 -0.00649 -0.00649 -0.98885 D5 0.10250 -0.00001 0.00000 -0.01014 -0.01013 0.09236 D6 -3.04846 0.00007 0.00000 -0.00566 -0.00566 -3.05412 D7 1.15026 0.00034 0.00000 0.05485 0.05485 1.20512 D8 -0.96674 0.00018 0.00000 0.05284 0.05284 -0.91391 D9 -3.01177 0.00032 0.00000 0.05483 0.05483 -2.95694 D10 -3.02893 0.00012 0.00000 0.04969 0.04969 -2.97924 D11 1.13725 -0.00003 0.00000 0.04767 0.04768 1.18493 D12 -0.90778 0.00011 0.00000 0.04967 0.04967 -0.85811 D13 -0.98152 0.00008 0.00000 0.04898 0.04898 -0.93254 D14 -3.09852 -0.00008 0.00000 0.04697 0.04697 -3.05156 D15 1.13963 0.00006 0.00000 0.04896 0.04896 1.18859 D16 -0.00833 0.00003 0.00000 0.00188 0.00188 -0.00645 D17 3.13569 0.00005 0.00000 0.00275 0.00275 3.13844 D18 -3.14018 -0.00005 0.00000 -0.00277 -0.00277 3.14023 D19 0.00384 -0.00003 0.00000 -0.00190 -0.00190 0.00193 D20 -3.12315 -0.00008 0.00000 -0.00442 -0.00442 -3.12758 D21 -0.00924 0.00005 0.00000 0.00343 0.00343 -0.00581 D22 0.01998 -0.00002 0.00000 -0.00232 -0.00232 0.01766 D23 3.13390 0.00012 0.00000 0.00553 0.00553 3.13943 D24 2.01969 0.00028 0.00000 0.02742 0.02742 2.04711 D25 -2.15735 0.00028 0.00000 0.02814 0.02814 -2.12921 D26 -0.09532 0.00010 0.00000 0.02600 0.02601 -0.06932 D27 -1.09529 0.00015 0.00000 0.01987 0.01987 -1.07542 D28 1.01086 0.00015 0.00000 0.02059 0.02059 1.03145 D29 3.07288 -0.00003 0.00000 0.01846 0.01846 3.09134 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.112884 0.001800 NO RMS Displacement 0.046896 0.001200 NO Predicted change in Energy=-5.078439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532187 0.865599 0.677873 2 6 0 0.386003 0.200100 1.674081 3 6 0 0.141467 -0.942865 2.279738 4 6 0 -0.336063 -0.738691 -2.499148 5 6 0 0.262085 -0.381640 -1.382235 6 6 0 0.116165 0.971047 -0.730550 7 1 0 -0.762617 1.869206 1.024949 8 1 0 -1.463893 0.317956 0.599628 9 1 0 1.303907 0.725797 1.877862 10 1 0 -0.763283 -1.494643 2.102661 11 1 0 0.833114 -1.372723 2.979162 12 1 0 -0.211494 -1.718762 -2.919035 13 1 0 -0.973255 -0.065593 -3.043411 14 1 0 0.890858 -1.082404 -0.863725 15 1 0 1.091615 1.439795 -0.630206 16 1 0 -0.492913 1.613875 -1.356355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509434 0.000000 3 C 2.508052 1.316430 0.000000 4 C 3.564501 4.338035 4.807023 0.000000 5 C 2.535846 3.113654 3.706692 1.316344 0.000000 6 C 1.554070 2.539571 3.567287 2.501130 1.508558 7 H 1.086640 2.127584 3.209300 4.404808 3.451210 8 H 1.083565 2.142534 2.643788 3.462790 2.719598 9 H 2.197899 1.077233 2.072970 4.898208 3.597226 10 H 2.766617 2.092055 1.074424 4.683015 3.799297 11 H 3.488561 2.092108 1.073474 5.637450 4.508891 12 H 4.440666 5.013557 5.268191 1.073482 2.091394 13 H 3.861296 4.916595 5.508913 1.074848 2.094148 14 H 2.862917 2.887932 3.234566 2.073181 1.074839 15 H 2.162754 2.710069 3.879127 3.205778 2.138058 16 H 2.167842 3.457570 4.490047 2.620142 2.133722 6 7 8 9 10 6 C 0.000000 7 H 2.158871 0.000000 8 H 2.166215 1.754726 0.000000 9 H 2.876577 2.511049 3.075863 0.000000 10 H 3.857479 3.532272 2.456721 3.042065 0.000000 11 H 4.446261 4.107969 3.714406 2.416256 1.825267 12 H 3.483088 5.360248 4.254141 5.593079 5.056890 13 H 2.758765 4.509918 3.695885 5.480026 5.344935 14 H 2.198760 3.874670 3.106004 3.310060 3.421341 15 H 1.086875 2.522322 3.049859 2.616346 4.418161 16 H 1.084359 2.410091 2.539307 3.804918 4.658409 11 12 13 14 15 11 H 0.000000 12 H 5.999973 0.000000 13 H 6.422066 1.824477 0.000000 14 H 3.854270 2.417526 3.043000 0.000000 15 H 4.583080 4.112580 3.514746 2.540930 0.000000 16 H 5.429071 3.691563 2.428477 3.070411 1.751663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650103 0.904294 0.494628 2 6 0 1.705536 0.145588 -0.272718 3 6 0 2.270989 -0.973985 0.127040 4 6 0 -2.526809 -0.683926 0.193871 5 6 0 -1.359983 -0.395272 -0.342746 6 6 0 -0.700078 0.959494 -0.272899 7 1 0 0.993968 1.922287 0.656597 8 1 0 0.488712 0.448818 1.464477 9 1 0 1.990584 0.579453 -1.216614 10 1 0 2.013183 -1.435298 1.062514 11 1 0 3.016360 -1.473942 -0.461868 12 1 0 -2.951321 -1.667755 0.128808 13 1 0 -3.109217 0.051612 0.718353 14 1 0 -0.804367 -1.157323 -0.858349 15 1 0 -0.514451 1.332071 -1.276904 16 1 0 -1.362002 1.662921 0.219932 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9794124 1.9322666 1.6645328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6477099289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001581 0.000586 -0.000220 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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) = -231.692623131 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307866 0.000226499 0.000035625 2 6 -0.000145376 -0.000251504 -0.000309976 3 6 0.000022846 -0.000052370 0.000019650 4 6 0.000225615 0.000089329 -0.000146241 5 6 0.000108135 0.000161099 0.000182026 6 6 -0.000317021 0.000027205 0.000019884 7 1 -0.000104852 0.000040545 0.000039305 8 1 0.000048222 0.000012248 0.000079808 9 1 0.000015505 -0.000013794 -0.000151580 10 1 -0.000000864 -0.000039626 -0.000016455 11 1 -0.000013496 0.000015385 0.000001634 12 1 -0.000009364 -0.000001408 0.000013066 13 1 -0.000044625 -0.000033534 0.000057553 14 1 -0.000086489 -0.000183153 0.000335222 15 1 0.000039312 0.000007340 -0.000146657 16 1 -0.000045415 -0.000004260 -0.000012864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335222 RMS 0.000130568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735979 RMS 0.000183161 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= -2.95D-05 DEPred=-5.08D-05 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9500D-01 Trust test= 5.80D-01 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Eigenvalues --- 0.00329 0.00518 0.00655 0.01714 0.01740 Eigenvalues --- 0.03194 0.03194 0.03197 0.03208 0.04103 Eigenvalues --- 0.04580 0.05437 0.05497 0.09172 0.09186 Eigenvalues --- 0.12700 0.12809 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.21698 0.21987 Eigenvalues --- 0.22000 0.24274 0.27639 0.31475 0.31676 Eigenvalues --- 0.35176 0.35209 0.35473 0.35571 0.36332 Eigenvalues --- 0.36626 0.36671 0.36689 0.36793 0.36797 Eigenvalues --- 0.62830 0.62886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.02074493D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71633 0.28367 Iteration 1 RMS(Cart)= 0.01494975 RMS(Int)= 0.00007925 Iteration 2 RMS(Cart)= 0.00011456 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85242 -0.00022 -0.00016 -0.00018 -0.00034 2.85208 R2 2.93677 -0.00032 -0.00025 -0.00033 -0.00058 2.93619 R3 2.05345 0.00007 0.00000 0.00014 0.00014 2.05360 R4 2.04764 -0.00005 0.00000 -0.00010 -0.00011 2.04754 R5 2.48769 0.00007 0.00001 0.00006 0.00007 2.48776 R6 2.03568 -0.00002 0.00000 -0.00004 -0.00004 2.03564 R7 2.03037 0.00002 0.00001 0.00003 0.00004 2.03040 R8 2.02857 -0.00001 -0.00001 -0.00001 -0.00002 2.02855 R9 2.48753 -0.00003 -0.00007 0.00011 0.00004 2.48757 R10 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02858 R11 2.03117 -0.00002 -0.00001 -0.00003 -0.00004 2.03113 R12 2.85076 -0.00020 -0.00008 -0.00028 -0.00037 2.85040 R13 2.03115 0.00023 0.00000 0.00044 0.00045 2.03160 R14 2.05390 0.00002 0.00000 0.00004 0.00005 2.05394 R15 2.04914 0.00003 0.00000 0.00005 0.00006 2.04920 A1 1.95441 -0.00074 -0.00041 -0.00170 -0.00211 1.95229 A2 1.90223 0.00037 0.00099 0.00044 0.00143 1.90366 A3 1.92610 0.00003 -0.00078 -0.00002 -0.00080 1.92530 A4 1.89154 0.00023 0.00075 0.00018 0.00093 1.89247 A5 1.90454 0.00027 -0.00057 0.00122 0.00064 1.90518 A6 1.88338 -0.00013 0.00008 -0.00007 0.00001 1.88339 A7 2.18150 0.00009 -0.00045 0.00123 0.00078 2.18228 A8 2.01310 -0.00013 0.00023 -0.00101 -0.00078 2.01232 A9 2.08858 0.00004 0.00021 -0.00021 0.00000 2.08857 A10 2.12525 0.00003 -0.00005 0.00021 0.00016 2.12542 A11 2.12674 -0.00002 0.00005 -0.00017 -0.00012 2.12662 A12 2.03118 -0.00001 0.00000 -0.00004 -0.00004 2.03114 A13 2.12563 0.00000 -0.00006 0.00012 0.00006 2.12568 A14 2.12841 -0.00001 0.00003 -0.00011 -0.00007 2.12834 A15 2.02914 0.00001 0.00002 -0.00001 0.00001 2.02916 A16 2.17221 0.00009 0.00030 -0.00033 -0.00003 2.17219 A17 2.09243 0.00005 -0.00015 0.00058 0.00043 2.09287 A18 2.01839 -0.00015 -0.00019 -0.00020 -0.00040 2.01799 A19 1.95090 -0.00063 -0.00129 0.00047 -0.00082 1.95008 A20 1.89655 0.00017 0.00056 -0.00174 -0.00118 1.89537 A21 1.90596 0.00027 -0.00001 0.00227 0.00226 1.90821 A22 1.91749 -0.00001 -0.00010 -0.00181 -0.00191 1.91558 A23 1.91409 0.00031 0.00068 0.00098 0.00166 1.91574 A24 1.87729 -0.00010 0.00021 -0.00020 0.00002 1.87731 D1 -2.03296 0.00008 0.00444 -0.00818 -0.00375 -2.03671 D2 1.10374 0.00003 0.00317 -0.00786 -0.00470 1.09904 D3 2.15763 0.00002 0.00311 -0.00764 -0.00453 2.15310 D4 -0.98885 -0.00004 0.00184 -0.00732 -0.00547 -0.99433 D5 0.09236 -0.00006 0.00287 -0.00781 -0.00494 0.08742 D6 -3.05412 -0.00012 0.00161 -0.00749 -0.00589 -3.06001 D7 1.20512 -0.00040 -0.01556 -0.00354 -0.01910 1.18601 D8 -0.91391 -0.00010 -0.01499 -0.00040 -0.01539 -0.92930 D9 -2.95694 -0.00023 -0.01555 -0.00045 -0.01601 -2.97295 D10 -2.97924 -0.00024 -0.01410 -0.00392 -0.01802 -2.99726 D11 1.18493 0.00005 -0.01352 -0.00078 -0.01431 1.17062 D12 -0.85811 -0.00008 -0.01409 -0.00083 -0.01492 -0.87303 D13 -0.93254 -0.00013 -0.01389 -0.00323 -0.01712 -0.94966 D14 -3.05156 0.00017 -0.01332 -0.00009 -0.01341 -3.06497 D15 1.18859 0.00004 -0.01389 -0.00014 -0.01403 1.17457 D16 -0.00645 0.00000 -0.00053 0.00051 -0.00002 -0.00647 D17 3.13844 -0.00002 -0.00078 0.00070 -0.00008 3.13836 D18 3.14023 0.00006 0.00079 0.00018 0.00097 3.14120 D19 0.00193 0.00004 0.00054 0.00037 0.00091 0.00285 D20 -3.12758 0.00003 0.00125 -0.00154 -0.00029 -3.12786 D21 -0.00581 -0.00001 -0.00097 0.00152 0.00055 -0.00526 D22 0.01766 -0.00005 0.00066 -0.00205 -0.00139 0.01627 D23 3.13943 -0.00009 -0.00157 0.00101 -0.00056 3.13887 D24 2.04711 0.00023 -0.00778 0.03239 0.02462 2.07173 D25 -2.12921 0.00003 -0.00798 0.02928 0.02130 -2.10791 D26 -0.06932 0.00009 -0.00738 0.02855 0.02117 -0.04815 D27 -1.07542 0.00027 -0.00564 0.02944 0.02381 -1.05161 D28 1.03145 0.00007 -0.00584 0.02633 0.02049 1.05194 D29 3.09134 0.00012 -0.00524 0.02560 0.02036 3.11170 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.038173 0.001800 NO RMS Displacement 0.014955 0.001200 NO Predicted change in Energy=-2.049059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532751 0.871345 0.682381 2 6 0 0.389681 0.195089 1.667088 3 6 0 0.140794 -0.945710 2.275131 4 6 0 -0.324842 -0.740909 -2.499366 5 6 0 0.257257 -0.380991 -1.374892 6 6 0 0.104861 0.974388 -0.730776 7 1 0 -0.752815 1.875752 1.034079 8 1 0 -1.468958 0.330525 0.611505 9 1 0 1.315704 0.710769 1.859293 10 1 0 -0.771607 -1.488217 2.108884 11 1 0 0.836526 -1.382974 2.965843 12 1 0 -0.196207 -1.722788 -2.913752 13 1 0 -0.953055 -0.068737 -3.055055 14 1 0 0.877222 -1.080856 -0.844214 15 1 0 1.078444 1.448604 -0.638020 16 1 0 -0.510744 1.610766 -1.356839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 C 2.508427 1.316467 0.000000 4 C 3.572968 4.329662 4.801519 0.000000 5 C 2.534725 3.098878 3.695286 1.316367 0.000000 6 C 1.553763 2.537357 3.567008 2.500959 1.508364 7 H 1.086716 2.128526 3.209267 4.417613 3.451996 8 H 1.083509 2.141760 2.643431 3.483459 2.726141 9 H 2.197201 1.077212 2.072982 4.878183 3.573822 10 H 2.767579 2.092199 1.074443 4.689780 3.797526 11 H 3.488707 2.092061 1.073465 5.624014 4.492383 12 H 4.446904 5.000561 5.257559 1.073476 2.091444 13 H 3.876704 4.916419 5.511485 1.074829 2.094112 14 H 2.851247 2.858736 3.207944 2.073656 1.075075 15 H 2.161628 2.712787 3.885662 3.198091 2.136527 16 H 2.169250 3.458184 4.489017 2.621125 2.134771 6 7 8 9 10 6 C 0.000000 7 H 2.159346 0.000000 8 H 2.166375 1.754752 0.000000 9 H 2.871253 2.513351 3.075045 0.000000 10 H 3.859571 3.531550 2.456881 3.042154 0.000000 11 H 4.444939 4.108164 3.714060 2.416159 1.825253 12 H 3.482928 5.370723 4.273573 5.566869 5.060927 13 H 2.758544 4.532344 3.724141 5.468611 5.358555 14 H 2.198509 3.863488 3.100916 3.272788 3.406666 15 H 1.086899 2.516323 3.049700 2.614816 4.426408 16 H 1.084389 2.417707 2.536054 3.806496 4.656499 11 12 13 14 15 11 H 0.000000 12 H 5.979268 0.000000 13 H 6.417245 1.824465 0.000000 14 H 3.822234 2.418122 3.043373 0.000000 15 H 4.589573 4.106266 3.503052 2.545815 0.000000 16 H 5.428001 3.692627 2.429054 3.071492 1.751718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654737 0.913410 0.488426 2 6 0 1.698442 0.139524 -0.279447 3 6 0 2.267005 -0.974693 0.130847 4 6 0 -2.525550 -0.687404 0.189646 5 6 0 -1.353152 -0.397007 -0.333779 6 6 0 -0.701916 0.961909 -0.267432 7 1 0 1.003665 1.932270 0.633773 8 1 0 0.501748 0.471003 1.465597 9 1 0 1.971170 0.557034 -1.234272 10 1 0 2.020806 -1.420471 1.076942 11 1 0 3.003526 -1.485576 -0.459799 12 1 0 -2.943825 -1.674094 0.127682 13 1 0 -3.118477 0.049285 0.700512 14 1 0 -0.786240 -1.160218 -0.835682 15 1 0 -0.525211 1.334097 -1.273216 16 1 0 -1.364555 1.662244 0.228896 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9589148 1.9393731 1.6667899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7335922373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002389 -0.000443 -0.000113 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692650898 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108941 0.000079444 -0.000105827 2 6 -0.000039803 -0.000044088 -0.000008203 3 6 -0.000022784 0.000023450 -0.000004696 4 6 0.000162672 0.000007328 -0.000051844 5 6 -0.000081606 0.000025797 -0.000133263 6 6 0.000084352 -0.000042101 0.000199748 7 1 -0.000035148 -0.000034330 0.000036919 8 1 -0.000034318 -0.000013264 0.000017329 9 1 0.000044816 -0.000005587 -0.000041251 10 1 -0.000005024 -0.000012278 -0.000008620 11 1 -0.000002273 0.000007628 -0.000006546 12 1 0.000047686 0.000011946 -0.000025999 13 1 -0.000066413 -0.000042699 0.000051392 14 1 -0.000182256 -0.000014029 0.000137061 15 1 0.000085744 0.000131946 -0.000122838 16 1 -0.000064586 -0.000079165 0.000066637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199748 RMS 0.000074382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187440 RMS 0.000055046 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= -2.78D-05 DEPred=-2.05D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 8.3248D-01 2.1970D-01 Trust test= 1.36D+00 RLast= 7.32D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Eigenvalues --- 0.00231 0.00358 0.00650 0.01716 0.01738 Eigenvalues --- 0.03192 0.03194 0.03201 0.03220 0.04215 Eigenvalues --- 0.04802 0.05437 0.05556 0.09152 0.09176 Eigenvalues --- 0.12741 0.12789 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.21775 0.21990 Eigenvalues --- 0.22333 0.24308 0.27490 0.31467 0.31719 Eigenvalues --- 0.35187 0.35255 0.35495 0.35613 0.36339 Eigenvalues --- 0.36626 0.36675 0.36792 0.36796 0.36882 Eigenvalues --- 0.62850 0.62894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.29456900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85680 -0.64488 -0.21192 Iteration 1 RMS(Cart)= 0.01768970 RMS(Int)= 0.00014568 Iteration 2 RMS(Cart)= 0.00021603 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00005 -0.00017 0.00001 -0.00016 2.85192 R2 2.93619 -0.00012 -0.00031 -0.00032 -0.00063 2.93556 R3 2.05360 -0.00001 0.00012 -0.00016 -0.00004 2.05355 R4 2.04754 0.00004 -0.00009 0.00026 0.00017 2.04770 R5 2.48776 -0.00002 0.00005 -0.00011 -0.00005 2.48771 R6 2.03564 0.00003 -0.00003 0.00018 0.00014 2.03578 R7 2.03040 0.00001 0.00003 0.00003 0.00006 2.03046 R8 2.02855 -0.00001 -0.00001 -0.00003 -0.00004 2.02851 R9 2.48757 -0.00003 0.00009 -0.00010 -0.00001 2.48756 R10 2.02858 0.00000 -0.00001 0.00003 0.00002 2.02860 R11 2.03113 -0.00001 -0.00002 -0.00005 -0.00007 2.03106 R12 2.85040 0.00001 -0.00025 0.00032 0.00007 2.85047 R13 2.03160 -0.00003 0.00038 -0.00044 -0.00006 2.03154 R14 2.05394 0.00012 0.00004 0.00063 0.00067 2.05461 R15 2.04920 -0.00005 0.00005 -0.00030 -0.00025 2.04895 A1 1.95229 -0.00010 -0.00150 0.00071 -0.00080 1.95150 A2 1.90366 0.00004 0.00049 -0.00050 -0.00001 1.90365 A3 1.92530 -0.00001 -0.00010 -0.00015 -0.00025 1.92505 A4 1.89247 0.00006 0.00024 0.00037 0.00061 1.89308 A5 1.90518 0.00005 0.00098 -0.00007 0.00091 1.90609 A6 1.88339 -0.00003 -0.00005 -0.00040 -0.00045 1.88294 A7 2.18228 -0.00004 0.00100 -0.00068 0.00032 2.18260 A8 2.01232 0.00001 -0.00084 0.00047 -0.00037 2.01195 A9 2.08857 0.00003 -0.00016 0.00021 0.00005 2.08862 A10 2.12542 0.00001 0.00018 -0.00002 0.00016 2.12557 A11 2.12662 -0.00001 -0.00014 -0.00004 -0.00018 2.12644 A12 2.03114 0.00000 -0.00003 0.00006 0.00002 2.03117 A13 2.12568 -0.00001 0.00009 -0.00015 -0.00006 2.12563 A14 2.12834 0.00001 -0.00009 0.00017 0.00008 2.12842 A15 2.02916 0.00000 0.00000 -0.00002 -0.00002 2.02913 A16 2.17219 0.00019 -0.00025 0.00149 0.00124 2.17343 A17 2.09287 -0.00004 0.00048 -0.00036 0.00012 2.09298 A18 2.01799 -0.00015 -0.00019 -0.00115 -0.00134 2.01665 A19 1.95008 -0.00010 0.00026 0.00021 0.00047 1.95055 A20 1.89537 0.00008 -0.00143 0.00190 0.00046 1.89583 A21 1.90821 0.00000 0.00194 -0.00193 0.00001 1.90823 A22 1.91558 0.00001 -0.00156 0.00161 0.00005 1.91562 A23 1.91574 0.00003 0.00091 -0.00149 -0.00058 1.91516 A24 1.87731 -0.00003 -0.00014 -0.00029 -0.00043 1.87688 D1 -2.03671 0.00001 -0.00653 -0.00210 -0.00863 -2.04534 D2 1.09904 -0.00001 -0.00639 -0.00274 -0.00914 1.08991 D3 2.15310 -0.00003 -0.00620 -0.00268 -0.00888 2.14422 D4 -0.99433 -0.00004 -0.00607 -0.00332 -0.00939 -1.00372 D5 0.08742 -0.00001 -0.00638 -0.00181 -0.00819 0.07924 D6 -3.06001 -0.00002 -0.00624 -0.00245 -0.00869 -3.06870 D7 1.18601 -0.00004 -0.00474 0.00017 -0.00457 1.18145 D8 -0.92930 -0.00004 -0.00199 -0.00324 -0.00523 -0.93453 D9 -2.97295 -0.00006 -0.00209 -0.00289 -0.00499 -2.97793 D10 -2.99726 -0.00001 -0.00491 0.00024 -0.00467 -3.00193 D11 1.17062 -0.00002 -0.00216 -0.00318 -0.00534 1.16528 D12 -0.87303 -0.00003 -0.00226 -0.00283 -0.00509 -0.87812 D13 -0.94966 0.00001 -0.00429 -0.00006 -0.00436 -0.95401 D14 -3.06497 0.00000 -0.00154 -0.00348 -0.00502 -3.06999 D15 1.17457 -0.00001 -0.00164 -0.00313 -0.00477 1.16979 D16 -0.00647 0.00000 0.00038 -0.00016 0.00021 -0.00625 D17 3.13836 -0.00001 0.00052 -0.00057 -0.00005 3.13831 D18 3.14120 0.00002 0.00024 0.00050 0.00074 -3.14125 D19 0.00285 0.00001 0.00038 0.00010 0.00048 0.00332 D20 -3.12786 -0.00004 -0.00118 -0.00236 -0.00354 -3.13140 D21 -0.00526 -0.00005 0.00119 -0.00352 -0.00233 -0.00759 D22 0.01627 -0.00007 -0.00168 -0.00330 -0.00499 0.01128 D23 3.13887 -0.00009 0.00069 -0.00447 -0.00378 3.13509 D24 2.07173 0.00004 0.02690 0.00786 0.03476 2.10648 D25 -2.10791 0.00009 0.02421 0.01147 0.03568 -2.07223 D26 -0.04815 0.00008 0.02365 0.01118 0.03483 -0.01332 D27 -1.05161 0.00006 0.02461 0.00897 0.03358 -1.01802 D28 1.05194 0.00010 0.02192 0.01258 0.03450 1.08645 D29 3.11170 0.00010 0.02136 0.01230 0.03366 -3.13783 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.062817 0.001800 NO RMS Displacement 0.017680 0.001200 NO Predicted change in Energy=-9.544461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533593 0.870894 0.687146 2 6 0 0.394650 0.192656 1.664873 3 6 0 0.144174 -0.942851 2.282040 4 6 0 -0.312693 -0.736582 -2.511784 5 6 0 0.245291 -0.384453 -1.372722 6 6 0 0.094476 0.971837 -0.730063 7 1 0 -0.748939 1.875700 1.040551 8 1 0 -1.471675 0.332208 0.623869 9 1 0 1.326982 0.702098 1.843129 10 1 0 -0.774076 -1.479488 2.129292 11 1 0 0.844646 -1.381525 2.967011 12 1 0 -0.183081 -1.718762 -2.925184 13 1 0 -0.922103 -0.057942 -3.080330 14 1 0 0.843981 -1.091720 -0.827688 15 1 0 1.067909 1.448654 -0.645278 16 1 0 -0.526437 1.605331 -1.353574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509169 0.000000 3 C 2.508530 1.316438 0.000000 4 C 3.586911 4.336852 4.819960 0.000000 5 C 2.534880 3.095537 3.698556 1.316359 0.000000 6 C 1.553430 2.536326 3.569491 2.501801 1.508402 7 H 1.086694 2.128429 3.206739 4.430961 3.452633 8 H 1.083598 2.141572 2.643156 3.509682 2.729094 9 H 2.196936 1.077288 2.073050 4.870688 3.562632 10 H 2.768016 2.092289 1.074474 4.722750 3.808191 11 H 3.488656 2.091915 1.073444 5.636717 4.492957 12 H 4.458486 5.005588 5.274875 1.073487 2.091415 13 H 3.899687 4.930881 5.538503 1.074792 2.094121 14 H 2.836245 2.839786 3.190971 2.073692 1.075044 15 H 2.161937 2.714334 3.891243 3.188286 2.136857 16 H 2.168868 3.457611 4.490060 2.621392 2.134285 6 7 8 9 10 6 C 0.000000 7 H 2.159489 0.000000 8 H 2.166815 1.754520 0.000000 9 H 2.865859 2.516132 3.075044 0.000000 10 H 3.865138 3.527503 2.456662 3.042311 0.000000 11 H 4.446282 4.106127 3.713831 2.416040 1.825275 12 H 3.483520 5.382137 4.296827 5.556767 5.094531 13 H 2.760005 4.555285 3.765015 5.465939 5.402117 14 H 2.197625 3.851402 3.081696 3.253358 3.392964 15 H 1.087252 2.515020 3.050684 2.610868 4.434542 16 H 1.084257 2.419595 2.534679 3.803932 4.659162 11 12 13 14 15 11 H 0.000000 12 H 5.990652 0.000000 13 H 6.437671 1.824430 0.000000 14 H 3.805749 2.418166 3.043378 0.000000 15 H 4.594387 4.098228 3.487042 2.556740 0.000000 16 H 5.428502 3.692891 2.429962 3.070617 1.751620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659338 0.916742 0.482796 2 6 0 1.696398 0.135564 -0.286527 3 6 0 2.274730 -0.970232 0.132708 4 6 0 -2.536469 -0.683961 0.181972 5 6 0 -1.351968 -0.401845 -0.318197 6 6 0 -0.702594 0.958511 -0.263221 7 1 0 1.009989 1.936588 0.616448 8 1 0 0.514567 0.483176 1.465265 9 1 0 1.954886 0.539920 -1.251011 10 1 0 2.042360 -1.403315 1.088185 11 1 0 3.005754 -1.486668 -0.459895 12 1 0 -2.953300 -1.671637 0.126082 13 1 0 -3.140661 0.060400 0.667829 14 1 0 -0.772488 -1.173348 -0.792228 15 1 0 -0.534552 1.326605 -1.272371 16 1 0 -1.363161 1.659601 0.234510 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0013368 1.9317809 1.6606795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6820567664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002602 -0.000386 -0.000107 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660915 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088659 -0.000001692 -0.000051163 2 6 0.000049688 0.000041166 0.000043304 3 6 -0.000016960 -0.000031844 0.000000622 4 6 0.000006051 0.000030524 0.000068513 5 6 -0.000009272 -0.000044520 -0.000043718 6 6 -0.000048397 0.000014588 0.000070750 7 1 -0.000007052 0.000005957 -0.000009190 8 1 -0.000003389 -0.000010426 -0.000026957 9 1 -0.000013982 -0.000013069 0.000019977 10 1 0.000002193 0.000008593 0.000000874 11 1 -0.000008956 -0.000005229 0.000015832 12 1 0.000007278 0.000001662 0.000021031 13 1 0.000016513 0.000011384 -0.000033293 14 1 0.000031091 -0.000016244 -0.000019407 15 1 -0.000047577 -0.000060717 -0.000043749 16 1 -0.000045887 0.000069866 -0.000013423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088659 RMS 0.000034123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179542 RMS 0.000037403 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= -1.00D-05 DEPred=-9.54D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 8.3248D-01 2.6656D-01 Trust test= 1.05D+00 RLast= 8.89D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00361 0.00650 0.01717 0.01748 Eigenvalues --- 0.03191 0.03194 0.03204 0.03254 0.04249 Eigenvalues --- 0.04755 0.05441 0.05539 0.09154 0.09182 Eigenvalues --- 0.12778 0.12814 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16042 0.21983 0.21997 Eigenvalues --- 0.22510 0.24628 0.27474 0.31486 0.31764 Eigenvalues --- 0.35208 0.35273 0.35549 0.35616 0.36341 Eigenvalues --- 0.36630 0.36676 0.36793 0.36797 0.36859 Eigenvalues --- 0.62855 0.62933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.07752035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95774 0.12839 -0.04576 -0.04037 Iteration 1 RMS(Cart)= 0.00158747 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85192 0.00006 0.00000 0.00017 0.00017 2.85208 R2 2.93556 -0.00004 0.00001 -0.00020 -0.00018 2.93537 R3 2.05355 0.00000 0.00001 0.00000 0.00001 2.05357 R4 2.04770 0.00001 -0.00002 0.00004 0.00003 2.04773 R5 2.48771 0.00004 0.00001 0.00005 0.00006 2.48776 R6 2.03578 -0.00001 -0.00001 -0.00003 -0.00004 2.03574 R7 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R8 2.02851 0.00001 0.00000 0.00001 0.00001 2.02853 R9 2.48756 -0.00007 0.00001 -0.00012 -0.00011 2.48745 R10 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R11 2.03106 0.00002 0.00000 0.00004 0.00004 2.03110 R12 2.85047 0.00002 -0.00002 0.00009 0.00006 2.85053 R13 2.03154 0.00002 0.00004 0.00002 0.00006 2.03160 R14 2.05461 -0.00007 -0.00002 -0.00015 -0.00017 2.05444 R15 2.04895 0.00007 0.00001 0.00018 0.00019 2.04914 A1 1.95150 0.00018 -0.00009 0.00084 0.00075 1.95225 A2 1.90365 -0.00005 -0.00002 0.00002 0.00000 1.90365 A3 1.92505 -0.00004 0.00005 -0.00020 -0.00015 1.92490 A4 1.89308 -0.00005 -0.00005 -0.00007 -0.00012 1.89295 A5 1.90609 -0.00008 0.00010 -0.00050 -0.00040 1.90569 A6 1.88294 0.00003 0.00001 -0.00012 -0.00012 1.88283 A7 2.18260 -0.00006 0.00012 -0.00034 -0.00022 2.18238 A8 2.01195 0.00005 -0.00008 0.00029 0.00020 2.01215 A9 2.08862 0.00001 -0.00003 0.00005 0.00002 2.08864 A10 2.12557 -0.00001 0.00001 -0.00009 -0.00008 2.12550 A11 2.12644 0.00002 -0.00001 0.00012 0.00011 2.12655 A12 2.03117 0.00000 0.00000 -0.00003 -0.00003 2.03114 A13 2.12563 -0.00004 0.00002 -0.00023 -0.00021 2.12542 A14 2.12842 0.00003 -0.00001 0.00020 0.00018 2.12860 A15 2.02913 0.00001 0.00000 0.00003 0.00003 2.02916 A16 2.17343 -0.00001 -0.00010 0.00011 0.00001 2.17344 A17 2.09298 -0.00002 0.00005 -0.00013 -0.00008 2.09290 A18 2.01665 0.00002 0.00005 0.00003 0.00008 2.01673 A19 1.95055 0.00005 0.00009 0.00013 0.00022 1.95077 A20 1.89583 0.00003 -0.00020 0.00035 0.00015 1.89598 A21 1.90823 -0.00004 0.00020 -0.00030 -0.00010 1.90813 A22 1.91562 -0.00006 -0.00015 -0.00037 -0.00053 1.91510 A23 1.91516 0.00002 0.00007 0.00026 0.00033 1.91549 A24 1.87688 0.00000 -0.00001 -0.00007 -0.00009 1.87679 D1 -2.04534 0.00000 -0.00059 0.00000 -0.00059 -2.04593 D2 1.08991 0.00001 -0.00047 0.00055 0.00008 1.08999 D3 2.14422 -0.00002 -0.00046 -0.00046 -0.00092 2.14330 D4 -1.00372 -0.00001 -0.00034 0.00009 -0.00024 -1.00396 D5 0.07924 0.00000 -0.00049 -0.00020 -0.00069 0.07855 D6 -3.06870 0.00001 -0.00037 0.00035 -0.00002 -3.06871 D7 1.18145 -0.00002 0.00076 -0.00087 -0.00010 1.18134 D8 -0.93453 0.00001 0.00103 -0.00071 0.00031 -0.93422 D9 -2.97793 0.00001 0.00105 -0.00066 0.00039 -2.97755 D10 -3.00193 0.00000 0.00065 -0.00036 0.00029 -3.00164 D11 1.16528 0.00003 0.00092 -0.00021 0.00071 1.16599 D12 -0.87812 0.00003 0.00093 -0.00016 0.00078 -0.87734 D13 -0.95401 -0.00003 0.00069 -0.00083 -0.00014 -0.95416 D14 -3.06999 -0.00001 0.00095 -0.00068 0.00028 -3.06972 D15 1.16979 0.00000 0.00097 -0.00062 0.00035 1.17014 D16 -0.00625 0.00000 0.00006 0.00021 0.00028 -0.00598 D17 3.13831 0.00002 0.00011 0.00060 0.00071 3.13902 D18 -3.14125 -0.00001 -0.00006 -0.00037 -0.00043 3.14151 D19 0.00332 0.00000 -0.00002 0.00002 0.00000 0.00333 D20 -3.13140 0.00000 -0.00005 -0.00037 -0.00042 -3.13182 D21 -0.00759 0.00001 0.00028 0.00015 0.00044 -0.00716 D22 0.01128 0.00002 0.00000 0.00025 0.00025 0.01153 D23 3.13509 0.00004 0.00033 0.00078 0.00111 3.13620 D24 2.10648 0.00000 0.00176 0.00127 0.00303 2.10951 D25 -2.07223 0.00002 0.00146 0.00154 0.00301 -2.06923 D26 -0.01332 0.00001 0.00140 0.00138 0.00278 -0.01053 D27 -1.01802 -0.00001 0.00143 0.00077 0.00221 -1.01582 D28 1.08645 0.00001 0.00114 0.00104 0.00218 1.08863 D29 -3.13783 -0.00001 0.00108 0.00088 0.00196 -3.13587 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004867 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-3.029506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533161 0.870487 0.687523 2 6 0 0.395383 0.192532 1.665295 3 6 0 0.144487 -0.942442 2.283335 4 6 0 -0.312145 -0.736008 -2.513259 5 6 0 0.244118 -0.384856 -1.373121 6 6 0 0.093492 0.971372 -0.730211 7 1 0 -0.748607 1.875335 1.040771 8 1 0 -1.471217 0.331665 0.624764 9 1 0 1.327809 0.701860 1.843276 10 1 0 -0.774073 -1.478683 2.131110 11 1 0 0.844661 -1.380859 2.968788 12 1 0 -0.182315 -1.718089 -2.926792 13 1 0 -0.919722 -0.056617 -3.082906 14 1 0 0.841790 -1.092744 -0.827714 15 1 0 1.067027 1.447971 -0.646532 16 1 0 -0.528016 1.605130 -1.353040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509257 0.000000 3 C 2.508492 1.316468 0.000000 4 C 3.588130 4.338559 4.822700 0.000000 5 C 2.535015 3.096487 3.700068 1.316302 0.000000 6 C 1.553332 2.536963 3.570258 2.501789 1.508435 7 H 1.086701 2.128513 3.206470 4.431787 3.452657 8 H 1.083613 2.141556 2.642859 3.511489 2.728978 9 H 2.197137 1.077270 2.073073 4.871992 3.563783 10 H 2.767776 2.092265 1.074467 4.726003 3.809568 11 H 3.488713 2.092009 1.073451 5.639757 4.494980 12 H 4.459495 5.007143 5.277675 1.073476 2.091232 13 H 3.901934 4.933254 5.542000 1.074811 2.094189 14 H 2.835614 2.840125 3.191778 2.073617 1.075075 15 H 2.161895 2.715102 3.892207 3.186934 2.136438 16 H 2.168784 3.458098 4.490613 2.621761 2.134628 6 7 8 9 10 6 C 0.000000 7 H 2.159318 0.000000 8 H 2.166448 1.754464 0.000000 9 H 2.866882 2.516458 3.075120 0.000000 10 H 3.865566 3.526886 2.456105 3.042289 0.000000 11 H 4.447453 4.105916 3.713553 2.416180 1.825259 12 H 3.483424 5.382838 4.298408 5.557894 5.098026 13 H 2.760170 4.557020 3.768517 5.467536 5.406427 14 H 2.197733 3.850985 3.080362 3.254382 3.393317 15 H 1.087161 2.515185 3.050412 2.612247 4.435115 16 H 1.084360 2.419091 2.534373 3.804789 4.659372 11 12 13 14 15 11 H 0.000000 12 H 5.993852 0.000000 13 H 6.441247 1.824453 0.000000 14 H 3.807419 2.417846 3.043415 0.000000 15 H 4.595896 4.096874 3.485236 2.557105 0.000000 16 H 5.429416 3.693235 2.430488 3.070970 1.751574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659653 0.916549 0.482123 2 6 0 1.696872 0.135414 -0.287203 3 6 0 2.276106 -0.969623 0.132880 4 6 0 -2.537856 -0.683502 0.181367 5 6 0 -1.352429 -0.402277 -0.316957 6 6 0 -0.702885 0.958059 -0.262599 7 1 0 1.010066 1.936519 0.615509 8 1 0 0.515386 0.483181 1.464770 9 1 0 1.955105 0.539321 -1.251923 10 1 0 2.044227 -1.401958 1.088808 11 1 0 3.007650 -1.485937 -0.459202 12 1 0 -2.954732 -1.671152 0.125574 13 1 0 -3.143061 0.061545 0.664947 14 1 0 -0.772594 -1.174419 -0.789582 15 1 0 -0.535923 1.325583 -1.272038 16 1 0 -1.362884 1.659604 0.235469 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079393 1.9301391 1.6595460 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6633663592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\Boat_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000021 -0.000025 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661201 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015326 -0.000017174 -0.000040498 2 6 0.000011272 0.000036254 0.000011257 3 6 -0.000017276 0.000004719 0.000002489 4 6 0.000010591 0.000004621 -0.000017719 5 6 -0.000003792 0.000011516 -0.000010945 6 6 0.000005066 -0.000000270 0.000046911 7 1 0.000003007 -0.000000768 0.000006093 8 1 -0.000009065 -0.000006869 0.000005959 9 1 -0.000000960 -0.000010014 -0.000000126 10 1 0.000002917 -0.000003364 -0.000006649 11 1 -0.000000590 -0.000002297 -0.000002792 12 1 -0.000002400 -0.000005837 -0.000001208 13 1 -0.000008410 -0.000008465 0.000006441 14 1 -0.000006291 0.000000475 0.000005803 15 1 0.000007650 0.000003709 -0.000010726 16 1 -0.000007044 -0.000006236 0.000005711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046911 RMS 0.000012912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035679 RMS 0.000009651 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= -2.87D-07 DEPred=-3.03D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 6.85D-03 DXMaxT set to 4.95D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00211 0.00358 0.00648 0.01717 0.01798 Eigenvalues --- 0.03183 0.03194 0.03209 0.03467 0.04244 Eigenvalues --- 0.05078 0.05436 0.05520 0.09132 0.09296 Eigenvalues --- 0.12436 0.12787 0.15891 0.15992 0.16000 Eigenvalues --- 0.16001 0.16004 0.16112 0.20580 0.22080 Eigenvalues --- 0.22417 0.23564 0.27464 0.31553 0.31957 Eigenvalues --- 0.35220 0.35318 0.35500 0.36049 0.36332 Eigenvalues --- 0.36660 0.36682 0.36795 0.36812 0.37021 Eigenvalues --- 0.62847 0.63443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.56696316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07592 -0.03331 -0.10579 0.04519 0.01799 Iteration 1 RMS(Cart)= 0.00029110 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00001 0.00002 -0.00005 -0.00003 2.85205 R2 2.93537 -0.00002 -0.00002 -0.00009 -0.00011 2.93526 R3 2.05357 0.00000 -0.00001 0.00002 0.00001 2.05357 R4 2.04773 0.00001 0.00002 0.00002 0.00003 2.04776 R5 2.48776 0.00000 0.00000 0.00001 0.00001 2.48777 R6 2.03574 -0.00001 0.00001 -0.00003 -0.00002 2.03572 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R8 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R9 2.48745 0.00001 -0.00002 0.00003 0.00001 2.48746 R10 2.02857 0.00001 0.00000 0.00001 0.00001 2.02859 R11 2.03110 0.00000 0.00000 -0.00001 -0.00001 2.03109 R12 2.85053 0.00000 0.00003 -0.00001 0.00001 2.85054 R13 2.03160 0.00000 -0.00003 0.00003 0.00001 2.03161 R14 2.05444 0.00001 0.00001 -0.00001 0.00000 2.05444 R15 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 A1 1.95225 0.00003 0.00013 0.00007 0.00020 1.95245 A2 1.90365 -0.00001 -0.00003 -0.00006 -0.00009 1.90357 A3 1.92490 -0.00001 -0.00002 -0.00007 -0.00009 1.92481 A4 1.89295 0.00000 0.00001 -0.00001 0.00000 1.89295 A5 1.90569 0.00000 -0.00007 0.00006 -0.00001 1.90568 A6 1.88283 0.00000 -0.00002 0.00000 -0.00002 1.88281 A7 2.18238 -0.00004 -0.00008 -0.00011 -0.00019 2.18219 A8 2.01215 0.00002 0.00006 0.00008 0.00015 2.01230 A9 2.08864 0.00001 0.00002 0.00002 0.00004 2.08868 A10 2.12550 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A11 2.12655 0.00000 0.00001 0.00002 0.00003 2.12658 A12 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A13 2.12542 0.00000 -0.00003 0.00001 -0.00002 2.12540 A14 2.12860 0.00000 0.00002 0.00001 0.00003 2.12864 A15 2.02916 0.00000 0.00000 -0.00002 -0.00001 2.02915 A16 2.17344 0.00002 0.00007 0.00000 0.00007 2.17351 A17 2.09290 -0.00001 -0.00004 0.00001 -0.00002 2.09287 A18 2.01673 -0.00001 -0.00004 -0.00001 -0.00005 2.01668 A19 1.95077 0.00001 0.00001 0.00004 0.00005 1.95082 A20 1.89598 0.00001 0.00014 0.00003 0.00017 1.89615 A21 1.90813 -0.00001 -0.00015 0.00001 -0.00014 1.90798 A22 1.91510 -0.00001 0.00008 -0.00011 -0.00003 1.91507 A23 1.91549 0.00000 -0.00006 0.00001 -0.00005 1.91544 A24 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87680 D1 -2.04593 0.00000 0.00011 0.00011 0.00021 -2.04572 D2 1.08999 0.00000 0.00011 -0.00002 0.00010 1.09008 D3 2.14330 0.00000 0.00004 0.00011 0.00014 2.14345 D4 -1.00396 -0.00001 0.00004 -0.00001 0.00003 -1.00393 D5 0.07855 0.00001 0.00009 0.00018 0.00027 0.07882 D6 -3.06871 0.00001 0.00010 0.00006 0.00016 -3.06855 D7 1.18134 0.00001 0.00002 0.00003 0.00005 1.18139 D8 -0.93422 0.00000 -0.00018 0.00012 -0.00006 -0.93427 D9 -2.97755 0.00000 -0.00016 0.00008 -0.00008 -2.97763 D10 -3.00164 0.00000 0.00007 0.00000 0.00007 -3.00157 D11 1.16599 0.00000 -0.00013 0.00009 -0.00004 1.16595 D12 -0.87734 0.00000 -0.00011 0.00004 -0.00007 -0.87741 D13 -0.95416 0.00000 0.00000 0.00003 0.00003 -0.95412 D14 -3.06972 0.00000 -0.00019 0.00012 -0.00007 -3.06979 D15 1.17014 0.00000 -0.00017 0.00007 -0.00010 1.17004 D16 -0.00598 0.00001 0.00000 0.00017 0.00016 -0.00581 D17 3.13902 0.00000 0.00001 -0.00012 -0.00012 3.13890 D18 3.14151 0.00001 -0.00001 0.00030 0.00028 -3.14139 D19 0.00333 0.00000 0.00000 0.00001 0.00000 0.00333 D20 -3.13182 0.00000 -0.00009 0.00028 0.00020 -3.13163 D21 -0.00716 0.00000 -0.00016 0.00023 0.00007 -0.00709 D22 0.01153 -0.00001 -0.00006 -0.00014 -0.00020 0.01133 D23 3.13620 -0.00001 -0.00014 -0.00019 -0.00033 3.13587 D24 2.10951 -0.00001 -0.00034 0.00005 -0.00028 2.10923 D25 -2.06923 0.00000 -0.00010 0.00005 -0.00006 -2.06928 D26 -0.01053 0.00000 -0.00011 0.00001 -0.00010 -0.01063 D27 -1.01582 -0.00001 -0.00026 0.00010 -0.00016 -1.01598 D28 1.08863 0.00001 -0.00003 0.00009 0.00006 1.08869 D29 -3.13587 0.00000 -0.00004 0.00006 0.00003 -3.13584 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.246697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0745 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0735 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0872 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8557 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0713 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.2887 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4583 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.188 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.8781 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0409 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.288 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.6703 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.782 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.8421 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.3756 -DE/DX = 0.0 ! ! A13 A(5,4,12) 121.7774 -DE/DX = 0.0 ! ! A14 A(5,4,13) 121.96 -DE/DX = 0.0 ! ! A15 A(12,4,13) 116.2625 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.529 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9143 -DE/DX = 0.0 ! ! A18 A(6,5,14) 115.5502 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7708 -DE/DX = 0.0 ! ! A20 A(1,6,15) 108.6316 -DE/DX = 0.0 ! ! A21 A(1,6,16) 109.3276 -DE/DX = 0.0 ! ! A22 A(5,6,15) 109.727 -DE/DX = 0.0 ! ! A23 A(5,6,16) 109.7495 -DE/DX = 0.0 ! ! A24 A(15,6,16) 107.5324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -117.2234 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 62.4517 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 122.8023 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -57.5226 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 4.5005 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -175.8244 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 67.6859 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -53.5267 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -170.6009 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -171.9812 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 66.8061 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -50.268 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -54.6691 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -175.8817 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 67.0441 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) -0.3426 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 179.8526 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -180.0045 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 0.1907 -DE/DX = 0.0 ! ! D20 D(12,4,5,6) -179.4404 -DE/DX = 0.0 ! ! D21 D(12,4,5,14) -0.4102 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) 0.6609 -DE/DX = 0.0 ! ! D23 D(13,4,5,14) 179.6911 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 120.8662 -DE/DX = 0.0 ! ! D25 D(4,5,6,15) -118.558 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) -0.6036 -DE/DX = 0.0 ! ! D27 D(14,5,6,1) -58.2021 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 62.3738 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.6719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533161 0.870487 0.687523 2 6 0 0.395383 0.192532 1.665295 3 6 0 0.144487 -0.942442 2.283335 4 6 0 -0.312145 -0.736008 -2.513259 5 6 0 0.244118 -0.384856 -1.373121 6 6 0 0.093492 0.971372 -0.730211 7 1 0 -0.748607 1.875335 1.040771 8 1 0 -1.471217 0.331665 0.624764 9 1 0 1.327809 0.701860 1.843276 10 1 0 -0.774073 -1.478683 2.131110 11 1 0 0.844661 -1.380859 2.968788 12 1 0 -0.182315 -1.718089 -2.926792 13 1 0 -0.919722 -0.056617 -3.082906 14 1 0 0.841790 -1.092744 -0.827714 15 1 0 1.067027 1.447971 -0.646532 16 1 0 -0.528016 1.605130 -1.353040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509257 0.000000 3 C 2.508492 1.316468 0.000000 4 C 3.588130 4.338559 4.822700 0.000000 5 C 2.535015 3.096487 3.700068 1.316302 0.000000 6 C 1.553332 2.536963 3.570258 2.501789 1.508435 7 H 1.086701 2.128513 3.206470 4.431787 3.452657 8 H 1.083613 2.141556 2.642859 3.511489 2.728978 9 H 2.197137 1.077270 2.073073 4.871992 3.563783 10 H 2.767776 2.092265 1.074467 4.726003 3.809568 11 H 3.488713 2.092009 1.073451 5.639757 4.494980 12 H 4.459495 5.007143 5.277675 1.073476 2.091232 13 H 3.901934 4.933254 5.542000 1.074811 2.094189 14 H 2.835614 2.840125 3.191778 2.073617 1.075075 15 H 2.161895 2.715102 3.892207 3.186934 2.136438 16 H 2.168784 3.458098 4.490613 2.621761 2.134628 6 7 8 9 10 6 C 0.000000 7 H 2.159318 0.000000 8 H 2.166448 1.754464 0.000000 9 H 2.866882 2.516458 3.075120 0.000000 10 H 3.865566 3.526886 2.456105 3.042289 0.000000 11 H 4.447453 4.105916 3.713553 2.416180 1.825259 12 H 3.483424 5.382838 4.298408 5.557894 5.098026 13 H 2.760170 4.557020 3.768517 5.467536 5.406427 14 H 2.197733 3.850985 3.080362 3.254382 3.393317 15 H 1.087161 2.515185 3.050412 2.612247 4.435115 16 H 1.084360 2.419091 2.534373 3.804789 4.659372 11 12 13 14 15 11 H 0.000000 12 H 5.993852 0.000000 13 H 6.441247 1.824453 0.000000 14 H 3.807419 2.417846 3.043415 0.000000 15 H 4.595896 4.096874 3.485236 2.557105 0.000000 16 H 5.429416 3.693235 2.430488 3.070970 1.751574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659653 0.916549 0.482123 2 6 0 1.696872 0.135414 -0.287203 3 6 0 2.276106 -0.969623 0.132880 4 6 0 -2.537856 -0.683502 0.181367 5 6 0 -1.352429 -0.402277 -0.316957 6 6 0 -0.702885 0.958059 -0.262599 7 1 0 1.010066 1.936519 0.615509 8 1 0 0.515386 0.483181 1.464770 9 1 0 1.955105 0.539321 -1.251923 10 1 0 2.044227 -1.401958 1.088808 11 1 0 3.007650 -1.485937 -0.459202 12 1 0 -2.954732 -1.671152 0.125574 13 1 0 -3.143061 0.061545 0.664947 14 1 0 -0.772594 -1.174419 -0.789582 15 1 0 -0.535923 1.325583 -1.272038 16 1 0 -1.362884 1.659604 0.235469 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079393 1.9301391 1.6595460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46480 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29150 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43547 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01302 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17223 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40008 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53749 1.59659 1.63883 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01325 2.08157 2.33004 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455923 0.270154 -0.078860 0.000540 -0.090465 0.248896 2 C 0.270154 5.288860 0.541998 0.000198 -0.000170 -0.091501 3 C -0.078860 0.541998 5.195625 0.000054 0.000108 0.000614 4 C 0.000540 0.000198 0.000054 5.195740 0.544558 -0.080377 5 C -0.090465 -0.000170 0.000108 0.544558 5.290737 0.265654 6 C 0.248896 -0.091501 0.000614 -0.080377 0.265654 5.462607 7 H 0.386852 -0.048684 0.001058 -0.000026 0.004084 -0.044830 8 H 0.388717 -0.048846 0.001850 0.000863 -0.000312 -0.041338 9 H -0.040649 0.397753 -0.041063 0.000000 0.000155 0.000035 10 H -0.001784 -0.054375 0.399403 0.000004 0.000066 0.000001 11 H 0.002578 -0.051583 0.395999 0.000000 0.000002 -0.000071 12 H -0.000070 0.000001 0.000000 0.396779 -0.051774 0.002671 13 H 0.000012 -0.000001 0.000000 0.399801 -0.054823 -0.001840 14 H -0.001728 0.004262 0.001675 -0.038963 0.394986 -0.039523 15 H -0.048733 -0.001456 0.000181 0.000664 -0.048376 0.383735 16 H -0.037488 0.003524 -0.000048 0.001973 -0.050599 0.393973 7 8 9 10 11 12 1 C 0.386852 0.388717 -0.040649 -0.001784 0.002578 -0.000070 2 C -0.048684 -0.048846 0.397753 -0.054375 -0.051583 0.000001 3 C 0.001058 0.001850 -0.041063 0.399403 0.395999 0.000000 4 C -0.000026 0.000863 0.000000 0.000004 0.000000 0.396779 5 C 0.004084 -0.000312 0.000155 0.000066 0.000002 -0.051774 6 C -0.044830 -0.041338 0.000035 0.000001 -0.000071 0.002671 7 H 0.503798 -0.021917 -0.000653 0.000055 -0.000063 0.000001 8 H -0.021917 0.489412 0.002209 0.002246 0.000054 -0.000011 9 H -0.000653 0.002209 0.460439 0.002299 -0.002097 0.000000 10 H 0.000055 0.002246 0.002299 0.464953 -0.021369 0.000000 11 H -0.000063 0.000054 -0.002097 -0.021369 0.466340 0.000000 12 H 0.000001 -0.000011 0.000000 0.000000 0.000000 0.467842 13 H -0.000001 0.000046 0.000000 0.000000 0.000000 -0.021971 14 H 0.000021 0.000339 0.000078 0.000050 0.000035 -0.001940 15 H -0.000457 0.003158 0.001982 0.000006 0.000000 -0.000066 16 H -0.002190 -0.000744 -0.000037 0.000000 0.000001 0.000058 13 14 15 16 1 C 0.000012 -0.001728 -0.048733 -0.037488 2 C -0.000001 0.004262 -0.001456 0.003524 3 C 0.000000 0.001675 0.000181 -0.000048 4 C 0.399801 -0.038963 0.000664 0.001973 5 C -0.054823 0.394986 -0.048376 -0.050599 6 C -0.001840 -0.039523 0.383735 0.393973 7 H -0.000001 0.000021 -0.000457 -0.002190 8 H 0.000046 0.000339 0.003158 -0.000744 9 H 0.000000 0.000078 0.001982 -0.000037 10 H 0.000000 0.000050 0.000006 0.000000 11 H 0.000000 0.000035 0.000000 0.000001 12 H -0.021971 -0.001940 -0.000066 0.000058 13 H 0.472547 0.002189 0.000083 0.002396 14 H 0.002189 0.441848 -0.000047 0.002172 15 H 0.000083 -0.000047 0.514289 -0.023285 16 H 0.002396 0.002172 -0.023285 0.491636 Mulliken charges: 1 1 C -0.453894 2 C -0.210135 3 C -0.418593 4 C -0.421809 5 C -0.203832 6 C -0.458707 7 H 0.222953 8 H 0.224274 9 H 0.219550 10 H 0.208446 11 H 0.210173 12 H 0.208479 13 H 0.201563 14 H 0.234550 15 H 0.218322 16 H 0.218660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006668 2 C 0.009415 3 C 0.000026 4 C -0.011767 5 C 0.030717 6 C -0.021724 Electronic spatial extent (au): = 772.0483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2970 Z= -0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4379 ZZ= -39.2193 XY= -0.8916 XZ= -2.0992 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4639 ZZ= -0.3175 XY= -0.8916 XZ= -2.0992 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7567 YYY= -0.4714 ZZZ= -0.0855 XYY= -0.1323 XXY= -4.9263 XXZ= 1.0534 XZZ= 4.0113 YZZ= 0.8148 YYZ= 0.1330 XYZ= -1.8084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8398 YYYY= -212.8875 ZZZZ= -89.9980 XXXY= -11.2414 XXXZ= -30.2664 YYYX= 2.8079 YYYZ= 1.4236 ZZZX= -2.5734 ZZZY= -2.9704 XXYY= -148.5320 XXZZ= -145.8800 YYZZ= -50.9604 XXYZ= 1.2971 YYXZ= 0.0203 ZZXY= -3.3573 N-N= 2.176633663592D+02 E-N=-9.735434362434D+02 KE= 2.312809637969D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|SL4911|28-Nov-2013 |0||# opt rhf/3-21g geom=connectivity||Boat_TS_minimum||0,1|C,-0.53316 11123,0.8704870119,0.687523138|C,0.3953833702,0.1925322572,1.665295497 |C,0.1444868342,-0.9424419156,2.2833350588|C,-0.3121453997,-0.73600765 53,-2.513258681|C,0.2441178058,-0.3848560923,-1.3731210994|C,0.0934918 943,0.9713724439,-0.7302108293|H,-0.7486070401,1.8753347304,1.04077101 11|H,-1.4712167874,0.331664886,0.6247637821|H,1.3278092386,0.701859752 ,1.8432760755|H,-0.7740729271,-1.4786833058,2.1311104004|H,0.844660558 9,-1.380858846,2.9687875811|H,-0.1823150373,-1.718088934,-2.9267924073 |H,-0.9197221107,-0.0566167979,-3.082905923|H,0.8417901097,-1.09274350 98,-0.8277137116|H,1.0670267765,1.4479707778,-0.646531976|H,-0.5280155 635,1.6051296975,-1.3530398065||Version=EM64W-G09RevD.01|State=1-A|HF= -231.6926612|RMSD=6.348e-009|RMSF=1.291e-005|Dipole=0.01241,0.1192935, 0.059875|Quadrupole=0.0035013,1.0837308,-1.0872321,-0.0395087,1.557095 9,-0.5186291|PG=C01 [X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 17:05:03 2013.