Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.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; --------------------- QLOHF51STRUCTUREPART1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98361 0.70492 0. H -1.54721 -0.07565 0.47483 H -0.66755 0.51815 -1.00948 C -0.68999 1.82632 0.62221 H -1.01422 1.97273 1.63873 C 0.12829 2.94959 0.03752 H -0.33954 3.90074 0.27224 H 0.17341 2.86212 -1.0423 C 2.6674 0.69063 0.65613 H 3.22521 -0.09523 0.1832 H 2.34657 0.50704 1.66469 C 2.38601 1.81453 0.03275 H 2.71458 1.95766 -0.98285 C 1.57586 2.94513 0.61469 H 2.05049 3.89234 0.37779 H 1.53002 2.86057 1.69471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3156 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5077 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0843 estimate D2E/DX2 ! ! R8 R(6,14) 1.5584 estimate D2E/DX2 ! ! R9 R(9,10) 1.0735 estimate D2E/DX2 ! ! R10 R(9,11) 1.0742 estimate D2E/DX2 ! ! R11 R(9,12) 1.3156 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.5077 estimate D2E/DX2 ! ! R14 R(14,15) 1.0856 estimate D2E/DX2 ! ! R15 R(14,16) 1.0843 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3424 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8543 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8025 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6744 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.9423 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3497 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.5727 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.4063 estimate D2E/DX2 ! ! A9 A(4,6,14) 111.0008 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6928 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.8271 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.2655 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3417 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8541 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8033 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.6756 estimate D2E/DX2 ! ! A17 A(9,12,14) 124.9332 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3568 estimate D2E/DX2 ! ! A19 A(6,14,12) 110.9968 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.8311 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.2595 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.5799 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.4073 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.6907 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.3899 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.18 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.2616 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.4715 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 136.5776 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 18.1258 estimate D2E/DX2 ! ! D7 D(1,4,6,14) -103.1997 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -45.547 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -163.9988 estimate D2E/DX2 ! ! D10 D(5,4,6,14) 74.6757 estimate D2E/DX2 ! ! D11 D(4,6,14,12) 73.6212 estimate D2E/DX2 ! ! D12 D(4,6,14,15) -165.7053 estimate D2E/DX2 ! ! D13 D(4,6,14,16) -48.3662 estimate D2E/DX2 ! ! D14 D(7,6,14,12) -165.7144 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -45.0409 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 72.2982 estimate D2E/DX2 ! ! D17 D(8,6,14,12) -48.3717 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 72.3018 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -170.3591 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 0.3918 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 178.1548 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -179.257 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -1.494 estimate D2E/DX2 ! ! D24 D(9,12,14,6) -102.9425 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 136.8277 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 18.3733 estimate D2E/DX2 ! ! D27 D(13,12,14,6) 74.9067 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -45.3231 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -163.7775 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 -0.983607 0.704918 0.000000 2 1 0 -1.547214 -0.075649 0.474826 3 1 0 -0.667549 0.518150 -1.009478 4 6 0 -0.689995 1.826323 0.622206 5 1 0 -1.014223 1.972729 1.638726 6 6 0 0.128291 2.949593 0.037524 7 1 0 -0.339537 3.900743 0.272240 8 1 0 0.173408 2.862121 -1.042295 9 6 0 2.667401 0.690631 0.656127 10 1 0 3.225212 -0.095232 0.183196 11 1 0 2.346573 0.507040 1.664693 12 6 0 2.386005 1.814527 0.032745 13 1 0 2.714584 1.957655 -0.982846 14 6 0 1.575863 2.945127 0.614688 15 1 0 2.050488 3.892336 0.377789 16 1 0 1.530019 2.860568 1.694713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073498 0.000000 3 H 1.074160 1.824710 0.000000 4 C 1.315636 2.091421 2.091462 0.000000 5 H 2.072126 2.415491 3.041211 1.076973 0.000000 6 C 2.505253 3.485777 2.764324 1.507707 2.196235 7 H 3.271428 4.160675 3.632124 2.132725 2.457585 8 H 2.660561 3.727290 2.490479 2.142173 3.064206 9 C 3.709524 4.287544 3.731740 3.544440 4.020402 10 H 4.288118 4.781368 4.117317 4.383372 4.936379 11 H 3.728332 4.113014 4.029422 3.471028 3.666588 12 C 3.547758 4.386161 3.477214 3.131993 3.763742 13 H 4.026407 4.941868 3.675827 3.766245 4.558165 14 C 3.456482 4.347213 3.682530 2.527032 2.950044 15 H 4.416796 5.357031 4.549436 3.440697 3.829792 16 H 3.719838 4.424800 4.198676 2.673648 2.695285 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 H 1.084295 1.752099 0.000000 9 C 3.454368 4.415186 3.717527 0.000000 10 H 4.345469 5.355668 4.422813 1.073498 0.000000 11 H 3.678929 4.546574 4.194858 1.074170 1.824711 12 C 2.526988 3.440674 2.673715 1.315649 2.091431 13 H 2.951950 3.831251 2.697993 2.072151 2.415521 14 C 1.558398 2.167771 2.172409 2.505180 3.485731 15 H 2.167807 2.392369 2.569321 3.272456 4.161555 16 H 2.172336 2.569170 3.054768 2.661001 3.727615 11 12 13 14 15 11 H 0.000000 12 C 2.091490 0.000000 13 H 3.041246 1.076975 0.000000 14 C 2.764195 1.507728 2.196338 0.000000 15 H 3.633733 2.132819 2.456693 1.085631 0.000000 16 H 2.491336 2.142207 3.063947 1.084300 1.752062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842241 -1.124251 -0.230201 2 1 0 -2.377182 -1.907130 0.273123 3 1 0 -1.580035 -1.308930 -1.255366 4 6 0 -1.519313 -0.002569 0.376794 5 1 0 -1.789173 0.141715 1.409378 6 6 0 -0.737014 1.123947 -0.249426 7 1 0 -1.194618 2.073338 0.011143 8 1 0 -0.749435 1.037767 -1.330220 9 6 0 1.838659 -1.127492 0.229724 10 1 0 2.372855 -1.911055 -0.273328 11 1 0 1.572809 -1.313185 1.253777 12 6 0 1.520783 -0.003846 -0.376332 13 1 0 1.794124 0.141416 -1.407864 14 6 0 0.739360 1.123524 0.249494 15 1 0 1.197646 2.072506 -0.011280 16 1 0 0.751609 1.037672 1.330321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0808798 2.6084163 1.9504631 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 221.3714484678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723235. 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) = -231.690627493 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -- -11.16787 -11.16787 -11.16742 -11.16716 -11.15377 Alpha occ. eigenvalues -- -11.15369 -1.09824 -1.04553 -0.97472 -0.86623 Alpha occ. eigenvalues -- -0.75459 -0.75334 -0.65313 -0.63476 -0.60249 Alpha occ. eigenvalues -- -0.58242 -0.56035 -0.51199 -0.50866 -0.46794 Alpha occ. eigenvalues -- -0.46752 -0.35898 -0.35600 Alpha virt. eigenvalues -- 0.18751 0.19627 0.29030 0.29495 0.30341 Alpha virt. eigenvalues -- 0.33030 0.33420 0.34739 0.36816 0.38136 Alpha virt. eigenvalues -- 0.38275 0.38728 0.43473 0.51069 0.52478 Alpha virt. eigenvalues -- 0.59521 0.61281 0.86565 0.86772 0.93252 Alpha virt. eigenvalues -- 0.93394 0.96073 1.02130 1.04088 1.06025 Alpha virt. eigenvalues -- 1.07717 1.09081 1.11967 1.12179 1.16312 Alpha virt. eigenvalues -- 1.19169 1.21375 1.29096 1.30699 1.34740 Alpha virt. eigenvalues -- 1.34979 1.36593 1.39945 1.40085 1.44458 Alpha virt. eigenvalues -- 1.45758 1.50185 1.62754 1.63155 1.66564 Alpha virt. eigenvalues -- 1.72428 1.78571 1.97745 2.13246 2.34758 Alpha virt. eigenvalues -- 2.49568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185685 0.396002 0.399487 0.543356 -0.041641 -0.081729 2 H 0.396002 0.469556 -0.021731 -0.051324 -0.002186 0.002574 3 H 0.399487 -0.021731 0.467660 -0.053943 0.002331 -0.002132 4 C 0.543356 -0.051324 -0.053943 5.279227 0.399850 0.274665 5 H -0.041641 -0.002186 0.002331 0.399850 0.462998 -0.040817 6 C -0.081729 0.002574 -0.002132 0.274665 -0.040817 5.458330 7 H 0.001946 -0.000058 0.000047 -0.046485 -0.001288 0.387339 8 H 0.001280 0.000038 0.002156 -0.048004 0.002208 0.391458 9 C 0.000783 0.000052 0.000185 0.000796 -0.000016 0.000463 10 H 0.000052 0.000000 0.000001 0.000016 0.000000 -0.000068 11 H 0.000188 0.000001 0.000005 0.000427 0.000035 -0.000042 12 C 0.000795 0.000016 0.000418 -0.002415 0.000088 -0.093743 13 H -0.000016 0.000000 0.000034 0.000087 0.000005 0.000330 14 C 0.000473 -0.000068 -0.000041 -0.093702 0.000320 0.242101 15 H -0.000039 0.000001 0.000001 0.003875 -0.000042 -0.043074 16 H 0.000279 -0.000002 0.000015 -0.002309 0.001473 -0.041599 7 8 9 10 11 12 1 C 0.001946 0.001280 0.000783 0.000052 0.000188 0.000795 2 H -0.000058 0.000038 0.000052 0.000000 0.000001 0.000016 3 H 0.000047 0.002156 0.000185 0.000001 0.000005 0.000418 4 C -0.046485 -0.048004 0.000796 0.000016 0.000427 -0.002415 5 H -0.001288 0.002208 -0.000016 0.000000 0.000035 0.000088 6 C 0.387339 0.391458 0.000463 -0.000068 -0.000042 -0.093743 7 H 0.504893 -0.023576 -0.000039 0.000001 0.000001 0.003878 8 H -0.023576 0.496860 0.000281 -0.000002 0.000016 -0.002303 9 C -0.000039 0.000281 5.185765 0.396000 0.399487 0.543273 10 H 0.000001 -0.000002 0.396000 0.469555 -0.021732 -0.051315 11 H 0.000001 0.000016 0.399487 -0.021732 0.467655 -0.053941 12 C 0.003878 -0.002303 0.543273 -0.051315 -0.053941 5.279407 13 H -0.000042 0.001460 -0.041647 -0.002187 0.002331 0.399885 14 C -0.043103 -0.041572 -0.081804 0.002574 -0.002134 0.274652 15 H -0.001760 -0.000360 0.001960 -0.000057 0.000047 -0.046436 16 H -0.000359 0.002844 0.001266 0.000038 0.002151 -0.047986 13 14 15 16 1 C -0.000016 0.000473 -0.000039 0.000279 2 H 0.000000 -0.000068 0.000001 -0.000002 3 H 0.000034 -0.000041 0.000001 0.000015 4 C 0.000087 -0.093702 0.003875 -0.002309 5 H 0.000005 0.000320 -0.000042 0.001473 6 C 0.000330 0.242101 -0.043074 -0.041599 7 H -0.000042 -0.043103 -0.001760 -0.000359 8 H 0.001460 -0.041572 -0.000360 0.002844 9 C -0.041647 -0.081804 0.001960 0.001266 10 H -0.002187 0.002574 -0.000057 0.000038 11 H 0.002331 -0.002134 0.000047 0.002151 12 C 0.399885 0.274652 -0.046436 -0.047986 13 H 0.462937 -0.040792 -0.001300 0.002206 14 C -0.040792 5.458378 0.387384 0.391456 15 H -0.001300 0.387384 0.504801 -0.023582 16 H 0.002206 0.391456 -0.023582 0.496888 Mulliken charges: 1 1 C -0.406901 2 H 0.207129 3 H 0.205507 4 C -0.204116 5 H 0.216682 6 C -0.454058 7 H 0.218603 8 H 0.217215 9 C -0.406805 10 H 0.207125 11 H 0.205506 12 C -0.204275 13 H 0.216708 14 C -0.454122 15 H 0.218582 16 H 0.217219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005736 4 C 0.012567 6 C -0.018240 9 C 0.005826 12 C 0.012433 14 C -0.018321 Electronic spatial extent (au): = 684.0981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3062 Z= -0.0002 Tot= 0.3062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1941 YY= -37.3782 ZZ= -36.7950 XY= 0.0085 XZ= -1.6078 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4050 YY= 1.4109 ZZ= 1.9941 XY= 0.0085 XZ= -1.6078 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.6716 ZZZ= 0.0001 XYY= 0.0068 XXY= -4.7145 XXZ= -0.0311 XZZ= -0.0095 YZZ= -0.7386 YYZ= 0.0033 XYZ= -0.6416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.9500 YYYY= -283.2422 ZZZZ= -91.7974 XXXY= 0.1181 XXXZ= -15.4521 YYYX= -0.0225 YYYZ= -0.0061 ZZZX= -2.5091 ZZZY= 0.0003 XXYY= -126.4132 XXZZ= -104.8456 YYZZ= -64.7732 XXYZ= 0.0156 YYXZ= -2.1370 ZZXY= 0.0172 N-N= 2.213714484678D+02 E-N=-9.810572749479D+02 KE= 2.312824485241D+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 -0.000793893 0.000377089 -0.000193099 2 1 -0.000076708 0.000030302 -0.000015010 3 1 -0.000136441 0.000070552 0.000035174 4 6 -0.000116321 -0.000227885 -0.000035777 5 1 0.000053072 -0.000053254 -0.000045119 6 6 0.000004135 -0.000153934 -0.000005143 7 1 0.000003064 -0.000012088 -0.000001986 8 1 -0.000000492 -0.000013911 0.000001790 9 6 0.000809837 0.000380955 0.000192883 10 1 0.000077842 0.000029476 0.000014925 11 1 0.000143992 0.000073506 -0.000043194 12 6 0.000103854 -0.000251764 0.000032816 13 1 -0.000059530 -0.000057435 0.000051844 14 6 -0.000009880 -0.000163662 0.000008096 15 1 -0.000002631 -0.000012499 0.000002851 16 1 0.000000101 -0.000015448 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809837 RMS 0.000200291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003060105 RMS 0.000712016 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 0.00664 0.00664 0.01730 0.01731 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04242 Eigenvalues --- 0.04242 0.05451 0.05451 0.09053 0.09054 Eigenvalues --- 0.12642 0.12643 0.15993 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21948 0.21948 Eigenvalues --- 0.22002 0.22002 0.26949 0.31580 0.31582 Eigenvalues --- 0.35320 0.35322 0.35480 0.35480 0.36362 Eigenvalues --- 0.36363 0.36708 0.36709 0.36792 0.36792 Eigenvalues --- 0.63028 0.63031 RFO step: Lambda=-5.75986470D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08547834 RMS(Int)= 0.00128650 Iteration 2 RMS(Cart)= 0.00225159 RMS(Int)= 0.00004051 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00004050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.00001 0.00000 0.00003 0.00003 2.02865 R2 2.02987 -0.00009 0.00000 -0.00023 -0.00023 2.02964 R3 2.48619 -0.00010 0.00000 -0.00016 -0.00016 2.48603 R4 2.03518 -0.00007 0.00000 -0.00018 -0.00018 2.03500 R5 2.84915 0.00034 0.00000 0.00106 0.00106 2.85021 R6 2.05159 -0.00001 0.00000 -0.00003 -0.00003 2.05155 R7 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R8 2.94494 0.00108 0.00000 0.00401 0.00401 2.94896 R9 2.02862 0.00001 0.00000 0.00003 0.00003 2.02865 R10 2.02989 -0.00010 0.00000 -0.00026 -0.00026 2.02963 R11 2.48622 -0.00011 0.00000 -0.00018 -0.00018 2.48603 R12 2.03519 -0.00007 0.00000 -0.00021 -0.00021 2.03498 R13 2.84919 0.00035 0.00000 0.00111 0.00111 2.85030 R14 2.05155 -0.00001 0.00000 -0.00004 -0.00004 2.05151 R15 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 A1 2.03056 0.00001 0.00000 0.00005 0.00005 2.03061 A2 2.12676 -0.00001 0.00000 -0.00006 -0.00007 2.12669 A3 2.12585 0.00000 0.00000 0.00003 0.00003 2.12588 A4 2.08871 -0.00019 0.00000 -0.00056 -0.00065 2.08806 A5 2.18066 0.00037 0.00000 0.00184 0.00175 2.18241 A6 2.01323 -0.00016 0.00000 -0.00049 -0.00057 2.01266 A7 1.91240 -0.00097 0.00000 -0.00775 -0.00770 1.90470 A8 1.92695 -0.00087 0.00000 0.00111 0.00101 1.92796 A9 1.93733 0.00305 0.00000 0.01525 0.01521 1.95254 A10 1.87959 0.00041 0.00000 -0.00271 -0.00271 1.87689 A11 1.89939 -0.00129 0.00000 -0.01014 -0.01010 1.88929 A12 1.90704 -0.00043 0.00000 0.00353 0.00345 1.91049 A13 2.03055 0.00001 0.00000 0.00006 0.00005 2.03060 A14 2.12676 -0.00001 0.00000 -0.00006 -0.00006 2.12669 A15 2.12587 0.00000 0.00000 0.00003 0.00003 2.12590 A16 2.08873 -0.00020 0.00000 -0.00062 -0.00071 2.08802 A17 2.18050 0.00039 0.00000 0.00195 0.00186 2.18236 A18 2.01336 -0.00017 0.00000 -0.00052 -0.00062 2.01274 A19 1.93726 0.00306 0.00000 0.01527 0.01524 1.95250 A20 1.89946 -0.00130 0.00000 -0.01027 -0.01023 1.88923 A21 1.90694 -0.00042 0.00000 0.00365 0.00357 1.91051 A22 1.91253 -0.00097 0.00000 -0.00782 -0.00777 1.90476 A23 1.92697 -0.00087 0.00000 0.00116 0.00105 1.92802 A24 1.87956 0.00041 0.00000 -0.00271 -0.00271 1.87685 D1 0.00681 -0.00016 0.00000 -0.01080 -0.01080 -0.00400 D2 3.10983 0.00030 0.00000 0.01516 0.01516 3.12499 D3 -3.12871 -0.00035 0.00000 -0.01648 -0.01648 3.13800 D4 -0.02568 0.00012 0.00000 0.00948 0.00948 -0.01620 D5 2.38373 -0.00076 0.00000 -0.07187 -0.07186 2.31187 D6 0.31635 -0.00014 0.00000 -0.06445 -0.06443 0.25192 D7 -1.80117 -0.00106 0.00000 -0.07986 -0.07989 -1.88106 D8 -0.79495 -0.00032 0.00000 -0.04691 -0.04690 -0.84184 D9 -2.86232 0.00031 0.00000 -0.03949 -0.03947 -2.90179 D10 1.30334 -0.00061 0.00000 -0.05490 -0.05493 1.24841 D11 1.28493 0.00056 0.00000 0.03539 0.03546 1.32039 D12 -2.89210 0.00043 0.00000 0.02857 0.02859 -2.86351 D13 -0.84415 -0.00006 0.00000 0.02153 0.02154 -0.82261 D14 -2.89226 0.00043 0.00000 0.02872 0.02874 -2.86352 D15 -0.78611 0.00030 0.00000 0.02190 0.02188 -0.76424 D16 1.26184 -0.00019 0.00000 0.01486 0.01482 1.27667 D17 -0.84425 -0.00005 0.00000 0.02168 0.02170 -0.82255 D18 1.26190 -0.00019 0.00000 0.01486 0.01483 1.27673 D19 -2.97333 -0.00067 0.00000 0.00782 0.00778 -2.96555 D20 0.00684 -0.00016 0.00000 -0.01098 -0.01098 -0.00414 D21 3.10939 0.00031 0.00000 0.01537 0.01537 3.12475 D22 -3.12862 -0.00035 0.00000 -0.01679 -0.01679 3.13777 D23 -0.02608 0.00012 0.00000 0.00955 0.00955 -0.01652 D24 -1.79669 -0.00108 0.00000 -0.08151 -0.08154 -1.87822 D25 2.38809 -0.00077 0.00000 -0.07333 -0.07332 2.31477 D26 0.32068 -0.00015 0.00000 -0.06590 -0.06588 0.25479 D27 1.30737 -0.00062 0.00000 -0.05619 -0.05621 1.25116 D28 -0.79104 -0.00032 0.00000 -0.04801 -0.04800 -0.83903 D29 -2.85846 0.00031 0.00000 -0.04057 -0.04056 -2.89901 Item Value Threshold Converged? Maximum Force 0.003060 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.299126 0.001800 NO RMS Displacement 0.085222 0.001200 NO Predicted change in Energy=-3.039662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094566 0.732146 -0.026472 2 1 0 -1.687798 -0.028291 0.444956 3 1 0 -0.823713 0.558456 -1.051180 4 6 0 -0.719238 1.817363 0.615485 5 1 0 -1.013454 1.957510 1.641868 6 6 0 0.129331 2.919122 0.031591 7 1 0 -0.327006 3.877767 0.258210 8 1 0 0.178949 2.827870 -1.047717 9 6 0 2.779086 0.716812 0.682600 10 1 0 3.366484 -0.049132 0.212783 11 1 0 2.504864 0.546226 1.706927 12 6 0 2.414536 1.804864 0.039230 13 1 0 2.712028 1.941756 -0.986636 14 6 0 1.574337 2.914304 0.620797 15 1 0 2.037830 3.868990 0.392101 16 1 0 1.524056 2.825816 1.700310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.074037 1.824648 0.000000 4 C 1.315551 2.091322 2.091299 0.000000 5 H 2.071582 2.414693 3.040700 1.076878 0.000000 6 C 2.506822 3.487129 2.766483 1.508269 2.196280 7 H 3.250403 4.140521 3.602644 2.127617 2.464367 8 H 2.656471 3.724308 2.481044 2.143386 3.068096 9 C 3.938045 4.534832 4.001403 3.667968 4.104008 10 H 4.535263 5.059655 4.418656 4.509890 5.025212 11 H 3.999392 4.416000 4.322815 3.633438 3.791374 12 C 3.669992 4.511565 3.637139 3.186341 3.787197 13 H 4.107947 5.028818 3.797255 3.788912 4.559440 14 C 3.507679 4.396738 3.754487 2.542399 2.941887 15 H 4.452741 5.391836 4.607724 3.443908 3.811300 16 H 3.771260 4.476364 4.268915 2.688157 2.682596 6 7 8 9 10 6 C 0.000000 7 H 1.085634 0.000000 8 H 1.084294 1.750348 0.000000 9 C 3.506448 4.451915 3.769784 0.000000 10 H 4.395739 5.391148 4.475085 1.073515 0.000000 11 H 3.752405 4.606239 4.266596 1.074032 1.824639 12 C 2.542398 3.443971 2.688093 1.315552 2.091322 13 H 2.943187 3.812284 2.684291 2.071553 2.414655 14 C 1.560522 2.162136 2.176814 2.506833 3.487151 15 H 2.162079 2.368640 2.571468 3.251165 4.141155 16 H 2.176829 2.571514 3.059570 2.656827 3.724595 11 12 13 14 15 11 H 0.000000 12 C 2.091302 0.000000 13 H 3.040675 1.076866 0.000000 14 C 2.766470 1.508315 2.196368 0.000000 15 H 3.603839 2.127685 2.463674 1.085612 0.000000 16 H 2.481644 2.143475 3.067983 1.084300 1.750311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957368 -1.095412 -0.222596 2 1 0 -2.514522 -1.858513 0.287002 3 1 0 -1.755979 -1.267061 -1.263526 4 6 0 -1.543311 -0.009468 0.393811 5 1 0 -1.767772 0.128550 1.437953 6 6 0 -0.740266 1.096009 -0.244872 7 1 0 -1.183655 2.052732 0.013370 8 1 0 -0.763603 1.006036 -1.325175 9 6 0 1.955472 -1.097158 0.222235 10 1 0 2.512435 -1.860451 -0.287286 11 1 0 1.751942 -1.269795 1.262580 12 6 0 1.544213 -0.009808 -0.393568 13 1 0 1.770978 0.129223 -1.437067 14 6 0 0.741366 1.095931 0.245018 15 1 0 1.184834 2.052554 -0.013367 16 1 0 0.764704 1.006162 1.325343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2705621 2.4190797 1.8722448 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 219.8454135658 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000007 -0.005697 -0.000229 Ang= 0.65 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=4722986. 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) = -231.690909127 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 -0.000438387 0.000241649 -0.000138044 2 1 -0.000029166 0.000065672 -0.000052214 3 1 0.000272547 -0.000168509 -0.000066819 4 6 0.000531012 -0.000120310 -0.000518869 5 1 0.000739993 -0.000305026 0.000264908 6 6 0.000919464 0.000354447 0.000999628 7 1 -0.000325436 0.000287721 -0.000163407 8 1 0.000278567 -0.000364407 0.000045546 9 6 0.000452220 0.000244485 0.000141193 10 1 0.000030182 0.000066303 0.000052291 11 1 -0.000280719 -0.000169168 0.000068077 12 6 -0.000533639 -0.000106870 0.000536035 13 1 -0.000757566 -0.000300846 -0.000275186 14 6 -0.000912237 0.000357205 -0.001010431 15 1 0.000339030 0.000289083 0.000166086 16 1 -0.000285863 -0.000371428 -0.000048794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010431 RMS 0.000413727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944353 RMS 0.000427505 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= -2.82D-04 DEPred=-3.04D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.9101D-01 Trust test= 9.27D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00231 0.00406 0.00664 0.01729 0.01827 Eigenvalues --- 0.03201 0.03205 0.03205 0.03238 0.04143 Eigenvalues --- 0.04835 0.05440 0.05702 0.09188 0.09192 Eigenvalues --- 0.12672 0.12741 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.21963 0.21997 Eigenvalues --- 0.22000 0.24302 0.29837 0.31581 0.32695 Eigenvalues --- 0.35321 0.35480 0.35480 0.35502 0.36362 Eigenvalues --- 0.36365 0.36709 0.36759 0.36792 0.36803 Eigenvalues --- 0.63030 0.63038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.53532492D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04637 -0.04637 Iteration 1 RMS(Cart)= 0.11393266 RMS(Int)= 0.00511701 Iteration 2 RMS(Cart)= 0.00724919 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 -0.00005 0.00000 -0.00013 -0.00013 2.02852 R2 2.02964 0.00016 -0.00001 0.00027 0.00026 2.02990 R3 2.48603 0.00007 -0.00001 -0.00002 -0.00002 2.48601 R4 2.03500 0.00001 -0.00001 -0.00011 -0.00012 2.03488 R5 2.85021 -0.00059 0.00005 -0.00113 -0.00108 2.84913 R6 2.05155 0.00036 0.00000 0.00103 0.00103 2.05258 R7 2.04902 0.00000 0.00000 -0.00001 -0.00001 2.04901 R8 2.94896 -0.00194 0.00019 -0.00438 -0.00419 2.94477 R9 2.02865 -0.00005 0.00000 -0.00013 -0.00012 2.02853 R10 2.02963 0.00016 -0.00001 0.00026 0.00025 2.02987 R11 2.48603 0.00007 -0.00001 -0.00003 -0.00004 2.48599 R12 2.03498 0.00001 -0.00001 -0.00012 -0.00013 2.03485 R13 2.85030 -0.00061 0.00005 -0.00115 -0.00110 2.84920 R14 2.05151 0.00036 0.00000 0.00105 0.00105 2.05256 R15 2.04903 -0.00001 0.00000 -0.00001 -0.00001 2.04902 A1 2.03061 -0.00001 0.00000 -0.00006 -0.00005 2.03055 A2 2.12669 0.00000 0.00000 -0.00003 -0.00003 2.12666 A3 2.12588 0.00001 0.00000 0.00008 0.00008 2.12597 A4 2.08806 0.00020 -0.00003 0.00050 0.00044 2.08850 A5 2.18241 -0.00019 0.00008 0.00041 0.00047 2.18287 A6 2.01266 -0.00001 -0.00003 -0.00080 -0.00085 2.01181 A7 1.90470 0.00065 -0.00036 0.00162 0.00126 1.90596 A8 1.92796 -0.00001 0.00005 -0.00515 -0.00511 1.92285 A9 1.95254 -0.00117 0.00071 0.00559 0.00629 1.95884 A10 1.87689 -0.00009 -0.00013 0.00019 0.00006 1.87695 A11 1.88929 0.00040 -0.00047 -0.00251 -0.00298 1.88631 A12 1.91049 0.00027 0.00016 0.00011 0.00028 1.91077 A13 2.03060 -0.00001 0.00000 -0.00005 -0.00005 2.03055 A14 2.12669 0.00000 0.00000 -0.00003 -0.00003 2.12666 A15 2.12590 0.00001 0.00000 0.00007 0.00008 2.12597 A16 2.08802 0.00020 -0.00003 0.00049 0.00043 2.08845 A17 2.18236 -0.00019 0.00009 0.00049 0.00056 2.18292 A18 2.01274 -0.00002 -0.00003 -0.00087 -0.00093 2.01181 A19 1.95250 -0.00117 0.00071 0.00560 0.00630 1.95880 A20 1.88923 0.00041 -0.00047 -0.00253 -0.00301 1.88622 A21 1.91051 0.00027 0.00017 0.00020 0.00036 1.91087 A22 1.90476 0.00065 -0.00036 0.00155 0.00119 1.90595 A23 1.92802 -0.00002 0.00005 -0.00517 -0.00513 1.92290 A24 1.87685 -0.00009 -0.00013 0.00022 0.00009 1.87694 D1 -0.00400 0.00014 -0.00050 -0.00153 -0.00204 -0.00603 D2 3.12499 -0.00002 0.00070 0.00894 0.00964 3.13463 D3 3.13800 0.00033 -0.00076 0.00004 -0.00072 3.13727 D4 -0.01620 0.00016 0.00044 0.01051 0.01095 -0.00525 D5 2.31187 -0.00017 -0.00333 -0.09555 -0.09888 2.21299 D6 0.25192 -0.00044 -0.00299 -0.09371 -0.09670 0.15522 D7 -1.88106 0.00003 -0.00370 -0.09409 -0.09778 -1.97884 D8 -0.84184 -0.00033 -0.00217 -0.08547 -0.08765 -0.92949 D9 -2.90179 -0.00060 -0.00183 -0.08364 -0.08547 -2.98727 D10 1.24841 -0.00013 -0.00255 -0.08401 -0.08655 1.16186 D11 1.32039 -0.00088 0.00164 -0.09326 -0.09160 1.22879 D12 -2.86351 -0.00053 0.00133 -0.08955 -0.08822 -2.95173 D13 -0.82261 -0.00026 0.00100 -0.09061 -0.08961 -0.91222 D14 -2.86352 -0.00053 0.00133 -0.08945 -0.08812 -2.95164 D15 -0.76424 -0.00017 0.00101 -0.08575 -0.08474 -0.84897 D16 1.27667 0.00009 0.00069 -0.08681 -0.08613 1.19054 D17 -0.82255 -0.00026 0.00101 -0.09058 -0.08957 -0.91212 D18 1.27673 0.00009 0.00069 -0.08687 -0.08619 1.19054 D19 -2.96555 0.00036 0.00036 -0.08793 -0.08758 -3.05313 D20 -0.00414 0.00015 -0.00051 -0.00157 -0.00208 -0.00622 D21 3.12475 -0.00002 0.00071 0.00905 0.00976 3.13452 D22 3.13777 0.00034 -0.00078 0.00006 -0.00073 3.13704 D23 -0.01652 0.00017 0.00044 0.01067 0.01111 -0.00541 D24 -1.87822 0.00003 -0.00378 -0.09621 -0.09998 -1.97820 D25 2.31477 -0.00017 -0.00340 -0.09759 -0.10099 2.21378 D26 0.25479 -0.00044 -0.00305 -0.09574 -0.09880 0.15599 D27 1.25116 -0.00013 -0.00261 -0.08599 -0.08859 1.16257 D28 -0.83903 -0.00033 -0.00223 -0.08738 -0.08961 -0.92864 D29 -2.89901 -0.00060 -0.00188 -0.08552 -0.08741 -2.98642 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.317164 0.001800 NO RMS Displacement 0.113339 0.001200 NO Predicted change in Energy=-2.425631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165455 0.767023 -0.102641 2 1 0 -1.741916 -0.019661 0.345814 3 1 0 -0.988191 0.685372 -1.158938 4 6 0 -0.699775 1.775115 0.602722 5 1 0 -0.901664 1.824523 1.659287 6 6 0 0.122848 2.911725 0.050853 7 1 0 -0.338980 3.854767 0.328643 8 1 0 0.145472 2.865444 -1.032213 9 6 0 2.850963 0.751216 0.758722 10 1 0 3.420997 -0.040865 0.311550 11 1 0 2.672700 0.672518 1.815062 12 6 0 2.393957 1.762179 0.051814 13 1 0 2.596784 1.808491 -1.004695 14 6 0 1.580513 2.906351 0.601755 15 1 0 2.049838 3.845151 0.322210 16 1 0 1.557635 2.862231 1.684908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073448 0.000000 3 H 1.074176 1.824678 0.000000 4 C 1.315539 2.091238 2.091452 0.000000 5 H 2.071781 2.415004 3.040977 1.076814 0.000000 6 C 2.506597 3.486741 2.766704 1.507697 2.195152 7 H 3.225404 4.120645 3.560820 2.128438 2.491811 8 H 2.643105 3.712819 2.460482 2.139223 3.069883 9 C 4.107774 4.675390 4.291953 3.698709 4.005647 10 H 4.675444 5.163070 4.704327 4.512574 4.897086 11 H 4.291614 4.703895 4.716669 3.749544 3.758651 12 C 3.699135 4.512962 3.750248 3.142427 3.667284 13 H 4.006594 4.897992 3.759952 3.667725 4.397294 14 C 3.551511 4.434589 3.825052 2.545468 2.906875 15 H 4.471407 5.414308 4.626838 3.453131 3.818649 16 H 3.873040 4.580993 4.394019 2.729258 2.669390 6 7 8 9 10 6 C 0.000000 7 H 1.086178 0.000000 8 H 1.084290 1.750823 0.000000 9 C 3.551265 4.471324 3.872607 0.000000 10 H 4.434358 5.414210 4.580545 1.073449 0.000000 11 H 3.824687 4.626703 4.393493 1.074163 1.824668 12 C 2.545465 3.453188 2.729101 1.315530 2.091229 13 H 2.907175 3.818868 2.669614 2.071732 2.414941 14 C 1.558303 2.158365 2.175055 2.506649 3.486786 15 H 2.158289 2.388847 2.533949 3.225644 4.120838 16 H 2.175131 2.534114 3.062182 2.643275 3.712976 11 12 13 14 15 11 H 0.000000 12 C 2.091436 0.000000 13 H 3.040925 1.076798 0.000000 14 C 2.766767 1.507732 2.195173 0.000000 15 H 3.561203 2.128451 2.491548 1.086167 0.000000 16 H 2.460722 2.139286 3.069879 1.084292 1.750812 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 -2.042183 -1.058100 -0.220656 2 1 0 -2.566064 -1.847488 0.284026 3 1 0 -1.974831 -1.138126 -1.289727 4 6 0 -1.509987 -0.048746 0.434031 5 1 0 -1.601677 -0.001062 1.505874 6 6 0 -0.753337 1.091648 -0.198531 7 1 0 -1.187645 2.032581 0.126746 8 1 0 -0.842702 1.046392 -1.278184 9 6 0 2.041827 -1.058446 0.220561 10 1 0 2.565643 -1.847836 -0.284191 11 1 0 1.974115 -1.138773 1.289574 12 6 0 1.510177 -0.048727 -0.433988 13 1 0 1.602431 -0.000688 -1.505751 14 6 0 0.753509 1.091680 0.198611 15 1 0 1.187710 2.032607 -0.126790 16 1 0 0.842985 1.046536 1.278262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3988252 2.3284017 1.8406135 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 219.3197180669 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000057 -0.013097 -0.000170 Ang= 1.50 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=4722956. 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) = -231.691299509 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000184412 0.000278084 0.000061644 2 1 -0.000005853 0.000076495 -0.000064219 3 1 0.000169988 -0.000165576 -0.000152981 4 6 0.000099132 0.000220691 0.000102625 5 1 0.000651037 -0.000440010 0.000257488 6 6 0.001421450 0.000010346 0.000437103 7 1 -0.000346891 0.000143146 -0.000205423 8 1 0.000373359 -0.000137788 -0.000250264 9 6 0.000191819 0.000273416 -0.000057343 10 1 0.000009530 0.000079550 0.000065082 11 1 -0.000179232 -0.000168982 0.000161711 12 6 -0.000100300 0.000242474 -0.000094754 13 1 -0.000665728 -0.000436282 -0.000271450 14 6 -0.001410474 0.000019715 -0.000445796 15 1 0.000358242 0.000144986 0.000209010 16 1 -0.000381668 -0.000140265 0.000247568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421450 RMS 0.000386734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102960 RMS 0.000423899 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= -3.90D-04 DEPred=-2.43D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 8.4853D-01 1.2548D+00 Trust test= 1.61D+00 RLast= 4.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00383 0.00664 0.01729 0.01915 Eigenvalues --- 0.03198 0.03205 0.03205 0.03231 0.04109 Eigenvalues --- 0.04825 0.05433 0.05694 0.09243 0.09255 Eigenvalues --- 0.12778 0.12969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21971 0.22000 Eigenvalues --- 0.22001 0.24869 0.31224 0.31581 0.34144 Eigenvalues --- 0.35321 0.35471 0.35480 0.35823 0.36362 Eigenvalues --- 0.36428 0.36709 0.36781 0.36792 0.37038 Eigenvalues --- 0.63030 0.63044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.42419299D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67491 -1.39748 -0.27743 Iteration 1 RMS(Cart)= 0.20787545 RMS(Int)= 0.02862261 Iteration 2 RMS(Cart)= 0.05054996 RMS(Int)= 0.00078653 Iteration 3 RMS(Cart)= 0.00149614 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00003264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00008 -0.00020 -0.00041 -0.00061 2.02791 R2 2.02990 0.00019 0.00037 0.00085 0.00122 2.03112 R3 2.48601 -0.00005 -0.00008 -0.00037 -0.00045 2.48556 R4 2.03488 0.00011 -0.00025 0.00068 0.00043 2.03531 R5 2.84913 -0.00030 -0.00151 -0.00035 -0.00187 2.84727 R6 2.05258 0.00022 0.00171 0.00065 0.00237 2.05494 R7 2.04901 0.00026 -0.00001 0.00189 0.00188 2.05089 R8 2.94477 -0.00210 -0.00591 -0.01192 -0.01783 2.92693 R9 2.02853 -0.00008 -0.00020 -0.00041 -0.00061 2.02791 R10 2.02987 0.00020 0.00034 0.00090 0.00124 2.03111 R11 2.48599 -0.00004 -0.00012 -0.00033 -0.00045 2.48554 R12 2.03485 0.00012 -0.00027 0.00075 0.00047 2.03532 R13 2.84920 -0.00032 -0.00154 -0.00046 -0.00200 2.84720 R14 2.05256 0.00023 0.00175 0.00069 0.00243 2.05499 R15 2.04902 0.00026 -0.00002 0.00188 0.00186 2.05087 A1 2.03055 -0.00005 -0.00008 -0.00077 -0.00085 2.02971 A2 2.12666 -0.00001 -0.00007 -0.00015 -0.00022 2.12644 A3 2.12597 0.00006 0.00014 0.00092 0.00106 2.12703 A4 2.08850 0.00012 0.00056 -0.00001 0.00046 2.08896 A5 2.18287 -0.00029 0.00127 -0.00204 -0.00086 2.18201 A6 2.01181 0.00017 -0.00158 0.00204 0.00037 2.01218 A7 1.90596 0.00042 -0.00002 -0.00130 -0.00130 1.90467 A8 1.92285 0.00043 -0.00827 0.00555 -0.00278 1.92007 A9 1.95884 -0.00138 0.01476 -0.00681 0.00795 1.96679 A10 1.87695 -0.00018 -0.00065 0.00034 -0.00032 1.87663 A11 1.88631 0.00055 -0.00779 0.00221 -0.00557 1.88075 A12 1.91077 0.00021 0.00142 0.00020 0.00161 1.91238 A13 2.03055 -0.00005 -0.00006 -0.00077 -0.00084 2.02971 A14 2.12666 -0.00001 -0.00007 -0.00016 -0.00023 2.12643 A15 2.12597 0.00006 0.00013 0.00093 0.00106 2.12703 A16 2.08845 0.00013 0.00052 0.00009 0.00052 2.08897 A17 2.18292 -0.00030 0.00145 -0.00213 -0.00077 2.18214 A18 2.01181 0.00017 -0.00172 0.00203 0.00022 2.01203 A19 1.95880 -0.00138 0.01478 -0.00680 0.00798 1.96678 A20 1.88622 0.00056 -0.00788 0.00241 -0.00546 1.88076 A21 1.91087 0.00021 0.00160 0.00001 0.00160 1.91247 A22 1.90595 0.00041 -0.00016 -0.00125 -0.00138 1.90457 A23 1.92290 0.00043 -0.00829 0.00547 -0.00288 1.92001 A24 1.87694 -0.00018 -0.00060 0.00036 -0.00025 1.87669 D1 -0.00603 0.00016 -0.00641 0.01089 0.00448 -0.00156 D2 3.13463 -0.00007 0.02035 -0.00519 0.01517 -3.13339 D3 3.13727 0.00029 -0.00579 0.01358 0.00779 -3.13812 D4 -0.00525 0.00006 0.02098 -0.00250 0.01848 0.01323 D5 2.21299 -0.00006 -0.18555 -0.06435 -0.24990 1.96310 D6 0.15522 -0.00035 -0.17984 -0.06725 -0.24711 -0.09189 D7 -1.97884 0.00003 -0.18594 -0.06678 -0.25270 -2.23154 D8 -0.92949 -0.00028 -0.15982 -0.07980 -0.23962 -1.16912 D9 -2.98727 -0.00057 -0.15411 -0.08271 -0.23684 3.05908 D10 1.16186 -0.00019 -0.16021 -0.08223 -0.24243 0.91943 D11 1.22879 -0.00026 -0.14359 0.01238 -0.13115 1.09764 D12 -2.95173 -0.00023 -0.13984 0.00822 -0.13159 -3.08333 D13 -0.91222 -0.00002 -0.14412 0.01001 -0.13409 -1.04631 D14 -2.95164 -0.00023 -0.13961 0.00802 -0.13158 -3.08322 D15 -0.84897 -0.00020 -0.13586 0.00386 -0.13202 -0.98100 D16 1.19054 0.00001 -0.14014 0.00565 -0.13452 1.05602 D17 -0.91212 -0.00002 -0.14400 0.00978 -0.13421 -1.04632 D18 1.19054 0.00001 -0.14025 0.00563 -0.13465 1.05590 D19 -3.05313 0.00022 -0.14453 0.00742 -0.13715 3.09291 D20 -0.00622 0.00017 -0.00653 0.01128 0.00474 -0.00148 D21 3.13452 -0.00006 0.02061 -0.00502 0.01559 -3.13308 D22 3.13704 0.00030 -0.00587 0.01401 0.00813 -3.13801 D23 -0.00541 0.00006 0.02127 -0.00229 0.01898 0.01357 D24 -1.97820 0.00003 -0.19008 -0.06675 -0.25681 -2.23501 D25 2.21378 -0.00006 -0.18949 -0.06461 -0.25410 1.95968 D26 0.15599 -0.00035 -0.18375 -0.06752 -0.25128 -0.09529 D27 1.16257 -0.00019 -0.16398 -0.08241 -0.24638 0.91618 D28 -0.92864 -0.00029 -0.16340 -0.08027 -0.24367 -1.17231 D29 -2.98642 -0.00057 -0.15766 -0.08318 -0.24086 3.05591 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.750914 0.001800 NO RMS Displacement 0.242227 0.001200 NO Predicted change in Energy=-4.226539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356159 0.869060 -0.230577 2 1 0 -1.915681 0.045318 0.169398 3 1 0 -1.378683 0.985939 -1.298788 4 6 0 -0.676137 1.686785 0.543315 5 1 0 -0.675393 1.535058 1.609615 6 6 0 0.123922 2.868850 0.060822 7 1 0 -0.350913 3.784757 0.404551 8 1 0 0.133393 2.892977 -1.024152 9 6 0 3.043851 0.852177 0.885949 10 1 0 3.595965 0.023006 0.486897 11 1 0 3.070067 0.971939 1.953753 12 6 0 2.368106 1.672869 0.111463 13 1 0 2.363324 1.518040 -0.954387 14 6 0 1.578710 2.862681 0.592369 15 1 0 2.061795 3.773795 0.247322 16 1 0 1.569559 2.888329 1.677302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073125 0.000000 3 H 1.074822 1.824474 0.000000 4 C 1.315299 2.090622 2.092391 0.000000 5 H 2.072029 2.414926 3.042196 1.077041 0.000000 6 C 2.504937 3.484839 2.766173 1.506708 2.194690 7 H 3.148840 4.060444 3.433811 2.127560 2.572667 8 H 2.635292 3.705730 2.449202 2.137099 3.071614 9 C 4.539493 5.075572 4.934549 3.827829 3.850039 10 H 5.074850 5.520829 5.372433 4.584997 4.668115 11 H 4.936938 5.375894 5.510952 4.066249 3.803157 12 C 3.825343 4.582916 4.061910 3.074753 3.395047 13 H 3.844428 4.662799 3.795308 3.392626 3.975953 14 C 3.642145 4.508571 3.980554 2.543516 2.806841 15 H 4.510907 5.452333 4.690361 3.455357 3.789457 16 H 4.034511 4.743774 4.600906 2.787972 2.622163 6 7 8 9 10 6 C 0.000000 7 H 1.087430 0.000000 8 H 1.085284 1.752432 0.000000 9 C 3.643321 4.511784 4.035358 0.000000 10 H 4.509485 5.453018 4.744408 1.073124 0.000000 11 H 3.982616 4.692023 4.602430 1.074820 1.824475 12 C 2.543482 3.455292 2.787872 1.315292 2.090606 13 H 2.805399 3.788378 2.620670 2.072034 2.414918 14 C 1.548867 2.146845 2.168640 2.504986 3.484853 15 H 2.146872 2.417850 2.472088 3.147719 4.059494 16 H 2.168699 2.472184 3.059485 2.635468 3.705869 11 12 13 14 15 11 H 0.000000 12 C 2.092387 0.000000 13 H 3.042202 1.077048 0.000000 14 C 2.766301 1.506675 2.194569 0.000000 15 H 3.432043 2.127481 2.573608 1.087454 0.000000 16 H 2.449592 2.137025 3.071408 1.085275 1.752481 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 -2.261834 -0.950852 -0.179625 2 1 0 -2.742632 -1.776968 0.308190 3 1 0 -2.464364 -0.833975 -1.228702 4 6 0 -1.464598 -0.130351 0.469379 5 1 0 -1.283716 -0.282167 1.520213 6 6 0 -0.762068 1.055100 -0.139988 7 1 0 -1.176021 1.968978 0.279502 8 1 0 -0.935499 1.079360 -1.211051 9 6 0 2.263379 -0.949387 0.180162 10 1 0 2.743836 -1.776201 -0.306803 11 1 0 2.468505 -0.829609 1.228406 12 6 0 1.463513 -0.131467 -0.468849 13 1 0 1.279988 -0.286222 -1.518802 14 6 0 0.761459 1.054984 0.139037 15 1 0 1.175799 1.968145 -0.281695 16 1 0 0.934995 1.080498 1.210044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9896397 2.0965525 1.7401672 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 218.1681533437 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= 8.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.000325 -0.023111 -0.000131 Ang= 2.65 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=4722849. 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) = -231.691557398 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169619 -0.000568785 -0.000655566 2 1 -0.000162505 0.000005989 0.000048018 3 1 0.000014293 -0.000029977 0.000111760 4 6 0.000336515 -0.000339838 0.001332974 5 1 -0.000012161 -0.000093317 -0.000144131 6 6 -0.000094535 0.001098070 -0.000352267 7 1 -0.000480897 -0.000111976 -0.000637884 8 1 -0.000133737 0.000046608 0.000212933 9 6 -0.000180049 -0.000568887 0.000663642 10 1 0.000161597 0.000004012 -0.000048099 11 1 -0.000014307 -0.000029906 -0.000108482 12 6 -0.000333015 -0.000353200 -0.001373374 13 1 0.000029380 -0.000097677 0.000147009 14 6 0.000100842 0.001098462 0.000367776 15 1 0.000466598 -0.000120600 0.000643353 16 1 0.000132364 0.000061021 -0.000207665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373374 RMS 0.000455719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230575 RMS 0.000546313 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 3 4 DE= -2.58D-04 DEPred=-4.23D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-01 DXNew= 1.4270D+00 2.8359D+00 Trust test= 6.10D-01 RLast= 9.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00385 0.00664 0.01729 0.01914 Eigenvalues --- 0.03196 0.03205 0.03205 0.03238 0.04062 Eigenvalues --- 0.04813 0.05428 0.05670 0.09311 0.09376 Eigenvalues --- 0.12826 0.13040 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16040 0.21981 0.22000 Eigenvalues --- 0.22011 0.25523 0.31225 0.31581 0.33706 Eigenvalues --- 0.35321 0.35447 0.35480 0.35724 0.36362 Eigenvalues --- 0.36421 0.36709 0.36779 0.36792 0.36947 Eigenvalues --- 0.63030 0.63121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.57706774D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74494 -0.09245 0.05714 0.29037 Iteration 1 RMS(Cart)= 0.11030786 RMS(Int)= 0.00433870 Iteration 2 RMS(Cart)= 0.00639042 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00001919 RMS(Int)= 0.00002522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00010 0.00019 0.00021 0.00040 2.02831 R2 2.03112 -0.00011 -0.00033 -0.00031 -0.00064 2.03048 R3 2.48556 0.00065 0.00017 0.00073 0.00090 2.48646 R4 2.03531 -0.00013 -0.00002 -0.00035 -0.00037 2.03495 R5 2.84727 0.00084 0.00054 0.00223 0.00278 2.85004 R6 2.05494 -0.00009 -0.00095 -0.00013 -0.00108 2.05386 R7 2.05089 -0.00021 -0.00048 -0.00051 -0.00098 2.04991 R8 2.92693 0.00037 0.00484 0.00228 0.00712 2.93405 R9 2.02791 0.00010 0.00019 0.00021 0.00040 2.02831 R10 2.03111 -0.00011 -0.00033 -0.00031 -0.00064 2.03047 R11 2.48554 0.00065 0.00018 0.00072 0.00091 2.48645 R12 2.03532 -0.00013 -0.00002 -0.00036 -0.00038 2.03495 R13 2.84720 0.00088 0.00057 0.00234 0.00291 2.85011 R14 2.05499 -0.00010 -0.00097 -0.00016 -0.00113 2.05386 R15 2.05087 -0.00021 -0.00047 -0.00050 -0.00096 2.04991 A1 2.02971 0.00000 0.00022 0.00002 0.00023 2.02994 A2 2.12644 0.00000 0.00009 -0.00003 0.00005 2.12649 A3 2.12703 0.00001 -0.00031 0.00003 -0.00028 2.12675 A4 2.08896 0.00001 -0.00008 -0.00035 -0.00035 2.08861 A5 2.18201 -0.00022 -0.00045 -0.00014 -0.00052 2.18149 A6 2.01218 0.00021 0.00037 0.00047 0.00091 2.01309 A7 1.90467 0.00043 0.00213 0.00050 0.00263 1.90729 A8 1.92007 0.00063 0.00219 -0.00129 0.00094 1.92101 A9 1.96679 -0.00223 -0.00863 -0.00249 -0.01112 1.95567 A10 1.87663 -0.00054 0.00085 -0.00219 -0.00134 1.87529 A11 1.88075 0.00135 0.00539 0.00534 0.01071 1.89146 A12 1.91238 0.00044 -0.00151 0.00026 -0.00124 1.91113 A13 2.02971 -0.00001 0.00021 0.00002 0.00023 2.02994 A14 2.12643 0.00000 0.00009 -0.00003 0.00006 2.12648 A15 2.12703 0.00001 -0.00031 0.00003 -0.00027 2.12676 A16 2.08897 0.00001 -0.00008 -0.00040 -0.00040 2.08857 A17 2.18214 -0.00024 -0.00054 -0.00018 -0.00064 2.18150 A18 2.01203 0.00023 0.00044 0.00055 0.00107 2.01311 A19 1.96678 -0.00222 -0.00865 -0.00243 -0.01107 1.95571 A20 1.88076 0.00135 0.00541 0.00526 0.01066 1.89142 A21 1.91247 0.00043 -0.00157 0.00024 -0.00132 1.91114 A22 1.90457 0.00043 0.00219 0.00051 0.00270 1.90727 A23 1.92001 0.00063 0.00221 -0.00121 0.00104 1.92106 A24 1.87669 -0.00055 0.00082 -0.00226 -0.00143 1.87526 D1 -0.00156 0.00019 0.00270 0.00198 0.00469 0.00313 D2 -3.13339 0.00005 -0.01162 0.00528 -0.00634 -3.13973 D3 -3.13812 0.00009 0.00305 -0.00209 0.00096 -3.13716 D4 0.01323 -0.00005 -0.01127 0.00120 -0.01007 0.00316 D5 1.96310 0.00000 0.11896 -0.01386 0.10510 2.06820 D6 -0.09189 0.00003 0.11534 -0.01074 0.10461 0.01272 D7 -2.23154 0.00057 0.12163 -0.00840 0.11322 -2.11831 D8 -1.16912 -0.00014 0.10519 -0.01069 0.09450 -1.07462 D9 3.05908 -0.00010 0.10157 -0.00757 0.09401 -3.13009 D10 0.91943 0.00043 0.10786 -0.00523 0.10263 1.02206 D11 1.09764 -0.00031 0.05499 0.00201 0.05696 1.15460 D12 -3.08333 -0.00023 0.05592 0.00469 0.06059 -3.02274 D13 -1.04631 0.00010 0.05909 0.00507 0.06416 -0.98216 D14 -3.08322 -0.00024 0.05584 0.00469 0.06051 -3.02271 D15 -0.98100 -0.00017 0.05677 0.00737 0.06414 -0.91686 D16 1.05602 0.00017 0.05994 0.00775 0.06770 1.12372 D17 -1.04632 0.00011 0.05906 0.00520 0.06426 -0.98206 D18 1.05590 0.00018 0.05999 0.00788 0.06789 1.12378 D19 3.09291 0.00052 0.06316 0.00827 0.07145 -3.11882 D20 -0.00148 0.00019 0.00270 0.00189 0.00460 0.00312 D21 -3.13308 0.00005 -0.01183 0.00532 -0.00651 -3.13958 D22 -3.13801 0.00009 0.00305 -0.00221 0.00085 -3.13716 D23 0.01357 -0.00005 -0.01148 0.00122 -0.01025 0.00332 D24 -2.23501 0.00057 0.12392 -0.00834 0.11558 -2.11944 D25 1.95968 0.00000 0.12120 -0.01375 0.10744 2.06712 D26 -0.09529 0.00004 0.11755 -0.01061 0.10696 0.01167 D27 0.91618 0.00044 0.10995 -0.00504 0.10491 1.02109 D28 -1.17231 -0.00013 0.10723 -0.01045 0.09677 -1.07554 D29 3.05591 -0.00010 0.10358 -0.00731 0.09629 -3.13099 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.349890 0.001800 NO RMS Displacement 0.112141 0.001200 NO Predicted change in Energy=-1.139534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258890 0.818365 -0.176983 2 1 0 -1.819857 0.007462 0.247052 3 1 0 -1.197348 0.845329 -1.249362 4 6 0 -0.677575 1.728216 0.575021 5 1 0 -0.758588 1.664836 1.646945 6 6 0 0.123764 2.895785 0.056137 7 1 0 -0.352376 3.822987 0.364105 8 1 0 0.140225 2.883250 -1.028429 9 6 0 2.945425 0.802030 0.832838 10 1 0 3.499612 -0.014126 0.409969 11 1 0 2.884913 0.831569 1.905206 12 6 0 2.370779 1.714989 0.079482 13 1 0 2.450498 1.648842 -0.992371 14 6 0 1.579259 2.890030 0.596666 15 1 0 2.063175 3.812735 0.287325 16 1 0 1.562710 2.879281 1.681252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073338 0.000000 3 H 1.074481 1.824497 0.000000 4 C 1.315775 2.091259 2.092373 0.000000 5 H 2.072083 2.415136 3.041824 1.076848 0.000000 6 C 2.506342 3.486620 2.766593 1.508179 2.196463 7 H 3.184697 4.089674 3.490516 2.130330 2.543286 8 H 2.635570 3.706606 2.447659 2.138680 3.074089 9 C 4.323918 4.866455 4.636809 3.748388 3.889333 10 H 4.866302 5.322006 5.055044 4.529005 4.741444 11 H 4.637542 5.056035 5.159103 3.907005 3.746483 12 C 3.747560 4.528261 3.905594 3.088397 3.500342 13 H 3.887687 4.739855 3.744123 3.499694 4.155054 14 C 3.597974 4.470505 3.911287 2.538421 2.840724 15 H 4.496438 5.436880 4.668824 3.455388 3.797945 16 H 3.957504 4.663264 4.510363 2.750923 2.620015 6 7 8 9 10 6 C 0.000000 7 H 1.086856 0.000000 8 H 1.084764 1.750689 0.000000 9 C 3.598450 4.496818 3.957895 0.000000 10 H 4.470921 5.437219 4.663610 1.073337 0.000000 11 H 3.912032 4.669434 4.510978 1.074481 1.824497 12 C 2.538484 3.455465 2.750940 1.315772 2.091249 13 H 2.840410 3.797767 2.619623 2.072059 2.415090 14 C 1.552633 2.157708 2.170668 2.506378 3.486651 15 H 2.157675 2.416793 2.508563 3.184383 4.089408 16 H 2.170676 2.508587 3.060368 2.635655 3.706691 11 12 13 14 15 11 H 0.000000 12 C 2.092375 0.000000 13 H 3.041810 1.076847 0.000000 14 C 2.766636 1.508213 2.196507 0.000000 15 H 3.490007 2.130343 2.543633 1.086854 0.000000 16 H 2.447755 2.138742 3.074151 1.084765 1.750667 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 -2.152431 -1.004868 -0.199305 2 1 0 -2.643778 -1.818357 0.299561 3 1 0 -2.244835 -0.977012 -1.269443 4 6 0 -1.473329 -0.093046 0.463014 5 1 0 -1.400113 -0.157399 1.535441 6 6 0 -0.759070 1.078164 -0.163646 7 1 0 -1.190074 2.003188 0.210283 8 1 0 -0.897674 1.066341 -1.239453 9 6 0 2.153056 -1.004258 0.199504 10 1 0 2.644443 -1.817844 -0.299165 11 1 0 2.246251 -0.975608 1.269552 12 6 0 1.472989 -0.093259 -0.462949 13 1 0 1.399027 -0.158436 -1.535274 14 6 0 0.758728 1.078162 0.163398 15 1 0 1.189750 2.003062 -0.210812 16 1 0 0.897343 1.066701 1.239209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6508236 2.2173677 1.7974483 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 218.8405416711 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= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000222 0.009020 0.000046 Ang= -1.03 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=4722959. 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) = -231.691640366 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000108929 0.000280853 0.000142995 2 1 0.000098219 -0.000034311 -0.000012133 3 1 0.000005609 -0.000007155 -0.000047065 4 6 0.000051670 -0.000234390 -0.000286737 5 1 0.000107439 0.000044200 0.000024754 6 6 0.000427106 0.000060797 0.000174445 7 1 -0.000020499 -0.000019442 0.000062220 8 1 -0.000009116 -0.000098912 -0.000090412 9 6 0.000107909 0.000275869 -0.000138833 10 1 -0.000098430 -0.000034146 0.000012556 11 1 -0.000005814 -0.000006961 0.000047461 12 6 -0.000058997 -0.000217116 0.000294656 13 1 -0.000109171 0.000050406 -0.000026103 14 6 -0.000424165 0.000064124 -0.000181068 15 1 0.000025517 -0.000018417 -0.000065633 16 1 0.000011653 -0.000105396 0.000088898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427106 RMS 0.000146619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505908 RMS 0.000102561 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 3 4 5 DE= -8.30D-05 DEPred=-1.14D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 2.4000D+00 1.2268D+00 Trust test= 7.28D-01 RLast= 4.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00167 0.00391 0.00664 0.01729 0.01905 Eigenvalues --- 0.03205 0.03205 0.03233 0.03244 0.04124 Eigenvalues --- 0.04624 0.05424 0.05588 0.09069 0.09227 Eigenvalues --- 0.12761 0.12960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16087 0.21519 0.21963 Eigenvalues --- 0.22000 0.22208 0.28780 0.31581 0.32834 Eigenvalues --- 0.35321 0.35413 0.35480 0.35645 0.36362 Eigenvalues --- 0.36414 0.36709 0.36768 0.36792 0.36868 Eigenvalues --- 0.63030 0.63198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.04321034D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99338 0.17265 -0.02225 -0.18702 0.04323 Iteration 1 RMS(Cart)= 0.05466619 RMS(Int)= 0.00122090 Iteration 2 RMS(Cart)= 0.00165225 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00003 -0.00012 0.00000 -0.00012 2.02819 R2 2.03048 0.00005 0.00025 -0.00003 0.00023 2.03070 R3 2.48646 -0.00021 -0.00008 -0.00017 -0.00024 2.48621 R4 2.03495 0.00001 0.00006 -0.00005 0.00002 2.03497 R5 2.85004 -0.00018 -0.00053 0.00034 -0.00019 2.84986 R6 2.05386 0.00001 0.00055 -0.00021 0.00034 2.05420 R7 2.04991 0.00009 0.00032 0.00014 0.00045 2.05036 R8 2.93405 -0.00051 -0.00378 0.00000 -0.00378 2.93027 R9 2.02831 -0.00003 -0.00012 0.00000 -0.00012 2.02819 R10 2.03047 0.00005 0.00026 -0.00003 0.00023 2.03070 R11 2.48645 -0.00021 -0.00008 -0.00016 -0.00024 2.48621 R12 2.03495 0.00001 0.00007 -0.00005 0.00002 2.03497 R13 2.85011 -0.00020 -0.00056 0.00030 -0.00025 2.84986 R14 2.05386 0.00001 0.00056 -0.00021 0.00035 2.05421 R15 2.04991 0.00009 0.00031 0.00014 0.00045 2.05036 A1 2.02994 -0.00001 -0.00015 -0.00002 -0.00017 2.02977 A2 2.12649 0.00000 -0.00004 0.00000 -0.00004 2.12645 A3 2.12675 0.00000 0.00019 0.00003 0.00021 2.12696 A4 2.08861 0.00010 0.00017 0.00035 0.00052 2.08913 A5 2.18149 0.00000 -0.00015 0.00008 -0.00006 2.18143 A6 2.01309 -0.00010 -0.00004 -0.00043 -0.00046 2.01263 A7 1.90729 0.00009 0.00028 -0.00052 -0.00025 1.90704 A8 1.92101 -0.00008 -0.00125 -0.00030 -0.00154 1.91947 A9 1.95567 -0.00013 0.00164 -0.00083 0.00081 1.95648 A10 1.87529 0.00002 0.00008 -0.00003 0.00005 1.87535 A11 1.89146 -0.00002 -0.00099 0.00063 -0.00036 1.89110 A12 1.91113 0.00012 0.00017 0.00109 0.00126 1.91240 A13 2.02994 -0.00001 -0.00015 -0.00002 -0.00017 2.02977 A14 2.12648 0.00000 -0.00004 0.00000 -0.00004 2.12644 A15 2.12676 0.00000 0.00019 0.00002 0.00021 2.12697 A16 2.08857 0.00011 0.00018 0.00037 0.00056 2.08913 A17 2.18150 0.00000 -0.00012 0.00005 -0.00007 2.18144 A18 2.01311 -0.00011 -0.00008 -0.00042 -0.00049 2.01261 A19 1.95571 -0.00013 0.00165 -0.00083 0.00082 1.95653 A20 1.89142 -0.00002 -0.00097 0.00068 -0.00030 1.89112 A21 1.91114 0.00012 0.00017 0.00108 0.00126 1.91240 A22 1.90727 0.00008 0.00026 -0.00052 -0.00027 1.90700 A23 1.92106 -0.00008 -0.00127 -0.00035 -0.00161 1.91945 A24 1.87526 0.00003 0.00010 -0.00001 0.00009 1.87534 D1 0.00313 -0.00008 0.00089 -0.00298 -0.00210 0.00103 D2 -3.13973 -0.00009 0.00329 -0.00152 0.00177 -3.13796 D3 -3.13716 0.00001 0.00190 -0.00209 -0.00020 -3.13736 D4 0.00316 0.00000 0.00430 -0.00063 0.00367 0.00683 D5 2.06820 -0.00004 -0.05330 -0.00209 -0.05539 2.01281 D6 0.01272 -0.00007 -0.05284 -0.00156 -0.05440 -0.04168 D7 -2.11831 -0.00008 -0.05331 -0.00218 -0.05548 -2.17380 D8 -1.07462 -0.00004 -0.05099 -0.00068 -0.05167 -1.12628 D9 -3.13009 -0.00007 -0.05053 -0.00015 -0.05068 3.10241 D10 1.02206 -0.00009 -0.05100 -0.00077 -0.05177 0.97029 D11 1.15460 -0.00013 -0.03686 0.00002 -0.03685 1.11775 D12 -3.02274 -0.00011 -0.03617 -0.00070 -0.03687 -3.05961 D13 -0.98216 -0.00002 -0.03650 0.00026 -0.03625 -1.01840 D14 -3.02271 -0.00011 -0.03616 -0.00073 -0.03689 -3.05960 D15 -0.91686 -0.00010 -0.03547 -0.00145 -0.03692 -0.95378 D16 1.12372 -0.00001 -0.03581 -0.00049 -0.03629 1.08743 D17 -0.98206 -0.00003 -0.03652 0.00019 -0.03633 -1.01840 D18 1.12378 -0.00002 -0.03584 -0.00052 -0.03636 1.08742 D19 -3.11882 0.00007 -0.03617 0.00044 -0.03573 3.12864 D20 0.00312 -0.00008 0.00093 -0.00298 -0.00204 0.00107 D21 -3.13958 -0.00009 0.00337 -0.00156 0.00181 -3.13777 D22 -3.13716 0.00001 0.00197 -0.00210 -0.00014 -3.13730 D23 0.00332 0.00000 0.00440 -0.00069 0.00371 0.00703 D24 -2.11944 -0.00008 -0.05425 -0.00151 -0.05577 -2.17520 D25 2.06712 -0.00003 -0.05425 -0.00148 -0.05573 2.01138 D26 0.01167 -0.00007 -0.05379 -0.00095 -0.05474 -0.04306 D27 1.02109 -0.00008 -0.05191 -0.00015 -0.05206 0.96903 D28 -1.07554 -0.00004 -0.05191 -0.00012 -0.05203 -1.12757 D29 -3.13099 -0.00007 -0.05144 0.00041 -0.05103 3.10116 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.162778 0.001800 NO RMS Displacement 0.054314 0.001200 NO Predicted change in Energy=-1.868010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297479 0.840723 -0.205017 2 1 0 -1.850924 0.018469 0.206698 3 1 0 -1.282629 0.915425 -1.276915 4 6 0 -0.669231 1.706975 0.560384 5 1 0 -0.704100 1.596576 1.630999 6 6 0 0.123606 2.887952 0.059380 7 1 0 -0.356919 3.806874 0.385450 8 1 0 0.134499 2.893750 -1.025553 9 6 0 2.984274 0.824159 0.860787 10 1 0 3.530798 -0.003299 0.450252 11 1 0 2.971052 0.901191 1.932542 12 6 0 2.362150 1.693758 0.094181 13 1 0 2.395069 1.580840 -0.976235 14 6 0 1.579348 2.882138 0.593455 15 1 0 2.067698 3.796463 0.266069 16 1 0 1.568517 2.889586 1.678377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073272 0.000000 3 H 1.074601 1.824445 0.000000 4 C 1.315647 2.091063 2.092481 0.000000 5 H 2.072286 2.415422 3.042143 1.076857 0.000000 6 C 2.506099 3.486317 2.766594 1.508079 2.196073 7 H 3.167231 4.076275 3.461340 2.130192 2.560731 8 H 2.634153 3.705076 2.446468 2.137665 3.072976 9 C 4.412439 4.945312 4.773318 3.770637 3.846292 10 H 4.945099 5.387274 5.195791 4.536232 4.678475 11 H 4.774219 5.197037 5.328660 3.972878 3.752497 12 C 3.769625 4.535333 3.971161 3.067049 3.431202 13 H 3.844147 4.676408 3.749487 3.430312 4.050033 14 C 3.616776 4.485192 3.944256 2.537362 2.818387 15 H 4.503636 5.443562 4.680371 3.455917 3.792809 16 H 3.994865 4.701248 4.556325 2.766947 2.615130 6 7 8 9 10 6 C 0.000000 7 H 1.087034 0.000000 8 H 1.085003 1.751061 0.000000 9 C 3.617308 4.504010 3.995335 0.000000 10 H 4.485652 5.443892 4.701674 1.073272 0.000000 11 H 3.945111 4.681012 4.557043 1.074601 1.824445 12 C 2.537398 3.455927 2.766986 1.315646 2.091059 13 H 2.817905 3.792473 2.614640 2.072288 2.415417 14 C 1.550631 2.155814 2.170002 2.506105 3.486317 15 H 2.155831 2.427577 2.494080 3.166764 4.075877 16 H 2.170005 2.494070 3.060664 2.634163 3.705080 11 12 13 14 15 11 H 0.000000 12 C 2.092485 0.000000 13 H 3.042147 1.076858 0.000000 14 C 2.766612 1.508079 2.196065 0.000000 15 H 3.460604 2.130169 2.561148 1.087041 0.000000 16 H 2.446511 2.137648 3.072942 1.085002 1.751063 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 -2.197737 -0.981166 -0.189187 2 1 0 -2.676171 -1.805937 0.303526 3 1 0 -2.352081 -0.905825 -1.249974 4 6 0 -1.460342 -0.112721 0.468823 5 1 0 -1.325826 -0.223840 1.531451 6 6 0 -0.760998 1.071814 -0.149318 7 1 0 -1.187906 1.988553 0.249407 8 1 0 -0.921023 1.078242 -1.222436 9 6 0 2.198429 -0.980493 0.189416 10 1 0 2.676851 -1.805449 -0.303000 11 1 0 2.353747 -0.904094 1.249985 12 6 0 1.459908 -0.113077 -0.468688 13 1 0 1.324397 -0.225280 -1.531077 14 6 0 0.760670 1.071768 0.148977 15 1 0 1.187724 1.988293 -0.250104 16 1 0 0.920702 1.078586 1.222091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7790855 2.1729800 1.7774537 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 218.6528794542 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000026 -0.005256 0.000002 Ang= 0.60 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=4722959. 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) = -231.691665105 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000053682 -0.000059448 -0.000046205 2 1 -0.000022846 0.000009286 0.000005115 3 1 0.000016664 -0.000006696 -0.000000327 4 6 -0.000065082 -0.000071638 0.000152393 5 1 0.000024830 -0.000020740 -0.000021628 6 6 -0.000004067 0.000158073 -0.000024796 7 1 0.000000299 -0.000012002 -0.000030247 8 1 0.000034989 0.000002699 0.000035773 9 6 -0.000058045 -0.000061730 0.000045625 10 1 0.000021748 0.000008111 -0.000004807 11 1 -0.000015834 -0.000005527 0.000000182 12 6 0.000066887 -0.000072780 -0.000156083 13 1 -0.000020124 -0.000019305 0.000022330 14 6 0.000005535 0.000158252 0.000028850 15 1 -0.000004838 -0.000012775 0.000028809 16 1 -0.000033796 0.000006220 -0.000034984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158252 RMS 0.000055461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202217 RMS 0.000056128 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 4 5 6 DE= -2.47D-05 DEPred=-1.87D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.4000D+00 6.4565D-01 Trust test= 1.32D+00 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00392 0.00664 0.01729 0.01900 Eigenvalues --- 0.03205 0.03205 0.03234 0.03243 0.04119 Eigenvalues --- 0.04572 0.05420 0.05526 0.09176 0.09237 Eigenvalues --- 0.12767 0.12953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16058 0.21118 0.21964 Eigenvalues --- 0.22000 0.22115 0.28201 0.31581 0.32712 Eigenvalues --- 0.35321 0.35413 0.35480 0.35625 0.36362 Eigenvalues --- 0.36412 0.36709 0.36763 0.36792 0.36837 Eigenvalues --- 0.63030 0.63125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.18869392D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83571 0.26126 -0.06590 0.03734 -0.06841 Iteration 1 RMS(Cart)= 0.00578682 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02819 0.00001 0.00003 -0.00002 0.00001 2.02820 R2 2.03070 0.00000 -0.00004 0.00004 -0.00001 2.03069 R3 2.48621 0.00004 0.00011 -0.00011 0.00000 2.48621 R4 2.03497 -0.00002 -0.00003 -0.00001 -0.00004 2.03492 R5 2.84986 0.00014 0.00017 0.00018 0.00035 2.85020 R6 2.05420 -0.00002 -0.00002 -0.00008 -0.00010 2.05410 R7 2.05036 -0.00004 -0.00011 0.00005 -0.00007 2.05029 R8 2.93027 -0.00006 0.00047 -0.00045 0.00002 2.93029 R9 2.02819 0.00001 0.00003 -0.00002 0.00001 2.02820 R10 2.03070 0.00000 -0.00004 0.00003 -0.00001 2.03069 R11 2.48621 0.00004 0.00011 -0.00011 0.00000 2.48621 R12 2.03497 -0.00002 -0.00003 -0.00001 -0.00004 2.03492 R13 2.84986 0.00015 0.00019 0.00017 0.00035 2.85021 R14 2.05421 -0.00002 -0.00002 -0.00008 -0.00010 2.05411 R15 2.05036 -0.00003 -0.00011 0.00005 -0.00006 2.05029 A1 2.02977 0.00000 0.00002 0.00001 0.00003 2.02980 A2 2.12645 0.00000 0.00000 0.00000 0.00000 2.12645 A3 2.12696 0.00000 -0.00002 -0.00001 -0.00003 2.12693 A4 2.08913 0.00001 -0.00008 0.00015 0.00008 2.08921 A5 2.18143 -0.00004 -0.00004 -0.00005 -0.00009 2.18134 A6 2.01263 0.00002 0.00012 -0.00010 0.00002 2.01264 A7 1.90704 0.00006 0.00034 0.00000 0.00034 1.90738 A8 1.91947 0.00008 -0.00009 0.00020 0.00011 1.91958 A9 1.95648 -0.00020 -0.00053 -0.00011 -0.00064 1.95584 A10 1.87535 -0.00003 -0.00014 0.00031 0.00017 1.87551 A11 1.89110 0.00010 0.00072 -0.00032 0.00040 1.89150 A12 1.91240 0.00000 -0.00026 -0.00008 -0.00034 1.91206 A13 2.02977 0.00000 0.00002 0.00001 0.00003 2.02980 A14 2.12644 0.00000 0.00000 0.00001 0.00001 2.12645 A15 2.12697 0.00000 -0.00002 -0.00002 -0.00004 2.12693 A16 2.08913 0.00001 -0.00008 0.00016 0.00007 2.08920 A17 2.18144 -0.00004 -0.00004 -0.00006 -0.00010 2.18134 A18 2.01261 0.00003 0.00013 -0.00010 0.00003 2.01264 A19 1.95653 -0.00020 -0.00053 -0.00012 -0.00065 1.95588 A20 1.89112 0.00010 0.00071 -0.00032 0.00039 1.89151 A21 1.91240 0.00000 -0.00026 -0.00008 -0.00034 1.91206 A22 1.90700 0.00007 0.00034 0.00001 0.00036 1.90736 A23 1.91945 0.00008 -0.00008 0.00020 0.00012 1.91957 A24 1.87534 -0.00003 -0.00015 0.00032 0.00017 1.87551 D1 0.00103 0.00004 0.00080 -0.00013 0.00067 0.00170 D2 -3.13796 0.00000 0.00022 -0.00089 -0.00067 -3.13863 D3 -3.13736 0.00003 0.00032 0.00035 0.00067 -3.13669 D4 0.00683 0.00000 -0.00026 -0.00041 -0.00067 0.00617 D5 2.01281 0.00004 0.00476 0.00119 0.00596 2.01876 D6 -0.04168 -0.00001 0.00479 0.00070 0.00548 -0.03619 D7 -2.17380 0.00008 0.00555 0.00072 0.00628 -2.16752 D8 -1.12628 0.00001 0.00421 0.00046 0.00467 -1.12161 D9 3.10241 -0.00004 0.00424 -0.00004 0.00420 3.10661 D10 0.97029 0.00005 0.00500 -0.00001 0.00499 0.97529 D11 1.11775 -0.00004 0.00124 -0.00062 0.00061 1.11836 D12 -3.05961 -0.00002 0.00181 -0.00090 0.00091 -3.05870 D13 -1.01840 0.00000 0.00188 -0.00074 0.00114 -1.01726 D14 -3.05960 -0.00002 0.00181 -0.00090 0.00091 -3.05869 D15 -0.95378 0.00000 0.00239 -0.00118 0.00121 -0.95257 D16 1.08743 0.00002 0.00246 -0.00102 0.00144 1.08887 D17 -1.01840 0.00000 0.00190 -0.00076 0.00115 -1.01725 D18 1.08742 0.00002 0.00248 -0.00103 0.00144 1.08887 D19 3.12864 0.00004 0.00255 -0.00087 0.00167 3.13031 D20 0.00107 0.00004 0.00079 -0.00013 0.00065 0.00173 D21 -3.13777 0.00000 0.00022 -0.00096 -0.00073 -3.13851 D22 -3.13730 0.00003 0.00031 0.00035 0.00065 -3.13665 D23 0.00703 0.00000 -0.00025 -0.00048 -0.00073 0.00630 D24 -2.17520 0.00008 0.00555 0.00118 0.00673 -2.16847 D25 2.01138 0.00004 0.00477 0.00165 0.00642 2.01780 D26 -0.04306 -0.00001 0.00480 0.00114 0.00594 -0.03713 D27 0.96903 0.00005 0.00501 0.00039 0.00540 0.97442 D28 -1.12757 0.00001 0.00423 0.00086 0.00509 -1.12249 D29 3.10116 -0.00004 0.00426 0.00035 0.00461 3.10577 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.019665 0.001800 NO RMS Displacement 0.005791 0.001200 NO Predicted change in Energy=-1.598114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291355 0.837973 -0.202716 2 1 0 -1.843910 0.015491 0.209756 3 1 0 -1.272751 0.909110 -1.274794 4 6 0 -0.668470 1.708657 0.562036 5 1 0 -0.706399 1.601506 1.632855 6 6 0 0.123497 2.889896 0.059717 7 1 0 -0.357065 3.808917 0.385277 8 1 0 0.134208 2.894814 -1.025187 9 6 0 2.977983 0.821429 0.858545 10 1 0 3.523677 -0.006232 0.447297 11 1 0 2.960646 0.894760 1.930496 12 6 0 2.361572 1.695593 0.092519 13 1 0 2.397918 1.586072 -0.978115 14 6 0 1.579519 2.884170 0.593063 15 1 0 2.067796 3.798637 0.266146 16 1 0 1.568859 2.890788 1.677958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.074597 1.824464 0.000000 4 C 1.315646 2.091070 2.092457 0.000000 5 H 2.072312 2.415488 3.042136 1.076835 0.000000 6 C 2.506205 3.486460 2.766576 1.508263 2.196233 7 H 3.169407 4.078186 3.464563 2.130565 2.559521 8 H 2.634251 3.705204 2.446396 2.137880 3.073182 9 C 4.399295 4.931644 4.756844 3.764534 3.844834 10 H 4.931503 5.372884 5.177757 4.530795 4.678024 11 H 4.757450 5.178592 5.309966 3.963028 3.746371 12 C 3.763847 4.530183 3.961868 3.066230 3.434229 13 H 3.843388 4.676630 3.744343 3.433631 4.056376 14 C 3.614154 4.482869 3.940203 2.536976 2.819897 15 H 4.502139 5.442133 4.677939 3.455823 3.793605 16 H 3.991467 4.697866 4.551982 2.765566 2.615546 6 7 8 9 10 6 C 0.000000 7 H 1.086981 0.000000 8 H 1.084968 1.751097 0.000000 9 C 3.614523 4.502401 3.991795 0.000000 10 H 4.483191 5.442367 4.698167 1.073279 0.000000 11 H 3.940786 4.678377 4.552475 1.074596 1.824464 12 C 2.537009 3.455839 2.765600 1.315645 2.091068 13 H 2.819582 3.793390 2.615226 2.072311 2.415484 14 C 1.550642 2.156082 2.169740 2.506210 3.486463 15 H 2.156089 2.427807 2.494634 3.169093 4.077920 16 H 2.169741 2.494628 3.060267 2.634259 3.705208 11 12 13 14 15 11 H 0.000000 12 C 2.092458 0.000000 13 H 3.042136 1.076835 0.000000 14 C 2.766585 1.508266 2.196233 0.000000 15 H 3.464065 2.130550 2.559807 1.086986 0.000000 16 H 2.446421 2.137873 3.073166 1.084968 1.751097 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 -2.191150 -0.984021 -0.190357 2 1 0 -2.669153 -1.809039 0.302376 3 1 0 -2.340636 -0.912141 -1.252075 4 6 0 -1.459862 -0.111242 0.468731 5 1 0 -1.329517 -0.219215 1.532181 6 6 0 -0.760868 1.073576 -0.149713 7 1 0 -1.188297 1.990398 0.248119 8 1 0 -0.919890 1.079212 -1.222949 9 6 0 2.191627 -0.983557 0.190513 10 1 0 2.669629 -1.808696 -0.302019 11 1 0 2.341767 -0.910964 1.252090 12 6 0 1.459571 -0.111475 -0.468645 13 1 0 1.328557 -0.220179 -1.531938 14 6 0 0.760635 1.073545 0.149484 15 1 0 1.188156 1.990227 -0.248582 16 1 0 0.919660 1.079444 1.222718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7585136 2.1812130 1.7813470 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 218.7060376293 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= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000384 0.000016 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666705 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000023703 -0.000029702 -0.000027165 2 1 -0.000010960 0.000003532 0.000000992 3 1 0.000000144 0.000001085 0.000001689 4 6 -0.000003245 -0.000007916 0.000054618 5 1 0.000001531 -0.000000564 -0.000006055 6 6 -0.000033350 0.000039773 -0.000028403 7 1 -0.000008311 -0.000003978 -0.000014267 8 1 -0.000007041 -0.000003358 0.000013020 9 6 -0.000026830 -0.000031540 0.000027008 10 1 0.000010311 0.000003098 -0.000000870 11 1 0.000000606 0.000001694 -0.000001497 12 6 0.000003402 -0.000007918 -0.000056080 13 1 0.000001428 0.000000871 0.000005990 14 6 0.000034662 0.000041113 0.000030540 15 1 0.000005909 -0.000004424 0.000013345 16 1 0.000008040 -0.000001765 -0.000012864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056080 RMS 0.000020181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070321 RMS 0.000018843 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.60D-06 DEPred=-1.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.4000D+00 5.8949D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00371 0.00662 0.01729 0.01873 Eigenvalues --- 0.03204 0.03205 0.03231 0.03260 0.04124 Eigenvalues --- 0.04523 0.05421 0.05431 0.09230 0.09329 Eigenvalues --- 0.12762 0.13124 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.21083 0.21964 Eigenvalues --- 0.22000 0.22022 0.28337 0.31581 0.32910 Eigenvalues --- 0.35321 0.35416 0.35480 0.35636 0.36362 Eigenvalues --- 0.36415 0.36709 0.36757 0.36792 0.36834 Eigenvalues --- 0.63030 0.63167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.25602318D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18630 -0.16324 -0.00513 -0.03142 0.01348 Iteration 1 RMS(Cart)= 0.00500253 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00000 0.00001 0.00000 0.00001 2.02822 R2 2.03069 0.00000 -0.00002 0.00001 -0.00001 2.03068 R3 2.48621 0.00002 0.00002 0.00000 0.00002 2.48623 R4 2.03492 -0.00001 -0.00002 0.00000 -0.00002 2.03491 R5 2.85020 0.00003 0.00014 -0.00005 0.00008 2.85029 R6 2.05410 0.00000 -0.00006 0.00001 -0.00005 2.05404 R7 2.05029 -0.00001 -0.00004 0.00000 -0.00004 2.05025 R8 2.93029 0.00004 0.00028 0.00006 0.00035 2.93064 R9 2.02820 0.00000 0.00002 0.00000 0.00001 2.02822 R10 2.03069 0.00000 -0.00002 0.00001 -0.00001 2.03068 R11 2.48621 0.00002 0.00002 0.00000 0.00002 2.48623 R12 2.03492 -0.00001 -0.00002 0.00001 -0.00002 2.03491 R13 2.85021 0.00003 0.00014 -0.00006 0.00008 2.85029 R14 2.05411 -0.00001 -0.00006 0.00001 -0.00006 2.05405 R15 2.05029 -0.00001 -0.00004 0.00000 -0.00004 2.05025 A1 2.02980 0.00000 0.00002 0.00000 0.00001 2.02981 A2 2.12645 0.00000 0.00000 0.00001 0.00002 2.12647 A3 2.12693 0.00000 -0.00002 -0.00001 -0.00003 2.12690 A4 2.08921 0.00001 0.00001 0.00005 0.00007 2.08927 A5 2.18134 -0.00002 -0.00002 -0.00007 -0.00009 2.18124 A6 2.01264 0.00001 0.00000 0.00002 0.00002 2.01267 A7 1.90738 0.00002 0.00012 0.00000 0.00013 1.90751 A8 1.91958 0.00001 0.00004 -0.00007 -0.00003 1.91956 A9 1.95584 -0.00007 -0.00041 0.00001 -0.00039 1.95545 A10 1.87551 -0.00001 0.00001 0.00004 0.00005 1.87556 A11 1.89150 0.00004 0.00033 -0.00003 0.00030 1.89180 A12 1.91206 0.00001 -0.00008 0.00004 -0.00004 1.91202 A13 2.02980 0.00000 0.00002 0.00000 0.00001 2.02981 A14 2.12645 0.00000 0.00000 0.00001 0.00002 2.12647 A15 2.12693 0.00000 -0.00002 -0.00001 -0.00003 2.12690 A16 2.08920 0.00001 0.00001 0.00006 0.00007 2.08927 A17 2.18134 -0.00002 -0.00002 -0.00007 -0.00010 2.18124 A18 2.01264 0.00001 0.00001 0.00002 0.00003 2.01267 A19 1.95588 -0.00007 -0.00041 0.00000 -0.00041 1.95547 A20 1.89151 0.00004 0.00033 -0.00003 0.00030 1.89181 A21 1.91206 0.00001 -0.00008 0.00004 -0.00004 1.91202 A22 1.90736 0.00002 0.00013 0.00001 0.00014 1.90750 A23 1.91957 0.00002 0.00004 -0.00006 -0.00002 1.91955 A24 1.87551 -0.00001 0.00001 0.00004 0.00005 1.87556 D1 0.00170 0.00001 0.00010 0.00022 0.00032 0.00202 D2 -3.13863 0.00001 -0.00040 0.00011 -0.00029 -3.13891 D3 -3.13669 0.00000 0.00003 0.00001 0.00004 -3.13665 D4 0.00617 0.00000 -0.00047 -0.00010 -0.00056 0.00560 D5 2.01876 0.00001 0.00509 -0.00001 0.00507 2.02384 D6 -0.03619 0.00000 0.00498 -0.00002 0.00495 -0.03124 D7 -2.16752 0.00002 0.00533 -0.00004 0.00528 -2.16224 D8 -1.12161 0.00000 0.00460 -0.00011 0.00449 -1.11712 D9 3.10661 0.00000 0.00449 -0.00012 0.00437 3.11099 D10 0.97529 0.00002 0.00485 -0.00014 0.00471 0.97999 D11 1.11836 -0.00002 0.00205 -0.00016 0.00190 1.12026 D12 -3.05870 -0.00001 0.00218 -0.00016 0.00202 -3.05668 D13 -1.01726 0.00000 0.00234 -0.00011 0.00223 -1.01503 D14 -3.05869 -0.00001 0.00218 -0.00017 0.00201 -3.05668 D15 -0.95257 0.00000 0.00230 -0.00017 0.00213 -0.95044 D16 1.08887 0.00001 0.00246 -0.00012 0.00234 1.09121 D17 -1.01725 0.00000 0.00234 -0.00011 0.00222 -1.01503 D18 1.08887 0.00001 0.00246 -0.00012 0.00234 1.09121 D19 3.13031 0.00002 0.00262 -0.00006 0.00255 3.13286 D20 0.00173 0.00001 0.00009 0.00021 0.00031 0.00203 D21 -3.13851 0.00000 -0.00042 0.00009 -0.00033 -3.13884 D22 -3.13665 0.00000 0.00002 0.00000 0.00002 -3.13663 D23 0.00630 -0.00001 -0.00049 -0.00013 -0.00062 0.00568 D24 -2.16847 0.00003 0.00550 0.00020 0.00570 -2.16277 D25 2.01780 0.00001 0.00526 0.00023 0.00549 2.02330 D26 -0.03713 0.00001 0.00515 0.00021 0.00536 -0.03177 D27 0.97442 0.00002 0.00501 0.00008 0.00509 0.97951 D28 -1.12249 0.00000 0.00477 0.00011 0.00488 -1.11761 D29 3.10577 0.00000 0.00466 0.00009 0.00475 3.11052 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016582 0.001800 NO RMS Displacement 0.005006 0.001200 NO Predicted change in Energy=-3.232835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286718 0.835686 -0.200435 2 1 0 -1.839195 0.013591 0.212928 3 1 0 -1.264464 0.903179 -1.272672 4 6 0 -0.668379 1.710344 0.563491 5 1 0 -0.709790 1.606855 1.634534 6 6 0 0.123419 2.891129 0.059716 7 1 0 -0.357093 3.810519 0.384215 8 1 0 0.134083 2.894719 -1.025170 9 6 0 2.973191 0.819154 0.856316 10 1 0 3.518869 -0.008100 0.444215 11 1 0 2.951871 0.888718 1.928440 12 6 0 2.361647 1.697416 0.091058 13 1 0 2.401818 1.591691 -0.979813 14 6 0 1.579655 2.885491 0.593016 15 1 0 2.067784 3.800365 0.267120 16 1 0 1.569027 2.890826 1.677895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074589 1.824470 0.000000 4 C 1.315657 2.091094 2.092445 0.000000 5 H 2.072355 2.415576 3.042148 1.076827 0.000000 6 C 2.506194 3.486482 2.766481 1.508306 2.196281 7 H 3.171064 4.079538 3.467163 2.130675 2.558091 8 H 2.634099 3.705079 2.446103 2.137881 3.073229 9 C 4.389057 4.921579 4.743139 3.760452 3.845835 10 H 4.921506 5.363098 5.163178 4.527729 4.680438 11 H 4.743475 5.163637 5.293846 3.955296 3.742976 12 C 3.760068 4.527383 3.954649 3.066663 3.438640 13 H 3.845032 4.679661 3.741850 3.438311 4.064130 14 C 3.612112 4.481162 3.936923 2.536829 2.821565 15 H 4.501179 5.441239 4.676379 3.455809 3.794236 16 H 3.988359 4.694741 4.548105 2.764312 2.616003 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084944 1.751088 0.000000 9 C 3.612320 4.501326 3.988546 0.000000 10 H 4.481346 5.441373 4.694916 1.073285 0.000000 11 H 3.937248 4.676622 4.548383 1.074590 1.824470 12 C 2.536849 3.455820 2.764334 1.315656 2.091093 13 H 2.821395 3.794122 2.615830 2.072354 2.415573 14 C 1.550827 2.156448 2.169860 2.506196 3.486483 15 H 2.156452 2.427724 2.495879 3.170889 4.079390 16 H 2.169859 2.495873 3.060334 2.634102 3.705081 11 12 13 14 15 11 H 0.000000 12 C 2.092446 0.000000 13 H 3.042148 1.076827 0.000000 14 C 2.766485 1.508309 2.196284 0.000000 15 H 3.466884 2.130669 2.558254 1.086956 0.000000 16 H 2.446113 2.137879 3.073224 1.084944 1.751087 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 -2.186029 -0.986365 -0.191378 2 1 0 -2.664405 -1.811015 0.301623 3 1 0 -2.330714 -0.918033 -1.253987 4 6 0 -1.460094 -0.109703 0.468497 5 1 0 -1.334377 -0.214108 1.532851 6 6 0 -0.760750 1.074682 -0.150484 7 1 0 -1.188715 1.991860 0.245873 8 1 0 -0.918594 1.079073 -1.223876 9 6 0 2.186299 -0.986102 0.191465 10 1 0 2.664681 -1.810815 -0.301424 11 1 0 2.331346 -0.917374 1.254000 12 6 0 1.459931 -0.109830 -0.468452 13 1 0 1.333844 -0.214642 -1.532723 14 6 0 0.760617 1.074665 0.150358 15 1 0 1.188632 1.991768 -0.246126 16 1 0 0.918461 1.079200 1.223749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7431300 2.1871395 1.7841481 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 218.7407168530 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000401 0.000016 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667017 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000008543 0.000005629 0.000002764 2 1 0.000001945 -0.000001863 -0.000001155 3 1 0.000001456 -0.000000648 0.000000247 4 6 0.000003449 -0.000000438 -0.000003171 5 1 -0.000000648 -0.000000712 -0.000000465 6 6 -0.000003453 -0.000005701 0.000001818 7 1 0.000001019 0.000002434 0.000000898 8 1 0.000002589 0.000000584 0.000000844 9 6 0.000007040 0.000004366 -0.000002799 10 1 -0.000002444 -0.000002208 0.000001223 11 1 -0.000001007 -0.000000272 -0.000000296 12 6 -0.000003224 0.000000313 0.000003172 13 1 0.000002060 0.000000344 0.000000415 14 6 0.000003835 -0.000005107 -0.000000996 15 1 -0.000002240 0.000002101 -0.000001681 16 1 -0.000001833 0.000001179 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008543 RMS 0.000002831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011791 RMS 0.000002713 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -3.13D-07 DEPred=-3.23D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.87D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00368 0.00661 0.01729 0.01865 Eigenvalues --- 0.03204 0.03205 0.03250 0.03271 0.04126 Eigenvalues --- 0.04500 0.05421 0.05435 0.09227 0.09530 Eigenvalues --- 0.12760 0.12972 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.21218 0.21941 Eigenvalues --- 0.21966 0.22000 0.28315 0.31581 0.32778 Eigenvalues --- 0.35321 0.35418 0.35480 0.35616 0.36362 Eigenvalues --- 0.36410 0.36709 0.36754 0.36792 0.36823 Eigenvalues --- 0.63030 0.63154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.50526379D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87286 0.13906 -0.01388 0.00141 0.00054 Iteration 1 RMS(Cart)= 0.00053904 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85029 0.00000 -0.00001 0.00000 0.00000 2.85028 R6 2.05404 0.00000 0.00001 0.00000 0.00001 2.05405 R7 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 R8 2.93064 0.00000 -0.00004 0.00002 -0.00002 2.93062 R9 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85029 0.00000 -0.00001 0.00000 0.00000 2.85029 R14 2.05405 0.00000 0.00001 0.00000 0.00001 2.05406 R15 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A3 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12690 A4 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08927 A5 2.18124 0.00000 0.00001 -0.00001 0.00000 2.18124 A6 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A7 1.90751 0.00000 -0.00001 0.00001 0.00000 1.90751 A8 1.91956 0.00000 0.00001 0.00000 0.00000 1.91956 A9 1.95545 0.00001 0.00005 0.00001 0.00006 1.95551 A10 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87555 A11 1.89180 -0.00001 -0.00004 0.00000 -0.00004 1.89177 A12 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A15 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12690 A16 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08927 A17 2.18124 0.00000 0.00001 -0.00001 0.00000 2.18124 A18 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A19 1.95547 0.00001 0.00005 0.00000 0.00005 1.95552 A20 1.89181 -0.00001 -0.00004 0.00000 -0.00004 1.89177 A21 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A22 1.90750 0.00000 -0.00001 0.00002 0.00000 1.90750 A23 1.91955 0.00000 0.00001 0.00000 0.00000 1.91956 A24 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87555 D1 0.00202 0.00000 -0.00003 -0.00005 -0.00008 0.00194 D2 -3.13891 0.00000 0.00003 -0.00001 0.00002 -3.13890 D3 -3.13665 0.00000 0.00000 0.00001 0.00001 -3.13664 D4 0.00560 0.00000 0.00006 0.00005 0.00011 0.00571 D5 2.02384 0.00000 -0.00052 -0.00010 -0.00063 2.02321 D6 -0.03124 0.00000 -0.00051 -0.00010 -0.00061 -0.03186 D7 -2.16224 0.00000 -0.00055 -0.00009 -0.00064 -2.16287 D8 -1.11712 0.00000 -0.00047 -0.00007 -0.00053 -1.11765 D9 3.11099 0.00000 -0.00046 -0.00006 -0.00052 3.11047 D10 0.97999 0.00000 -0.00049 -0.00005 -0.00054 0.97945 D11 1.12026 0.00000 -0.00019 -0.00005 -0.00024 1.12002 D12 -3.05668 0.00000 -0.00021 -0.00003 -0.00023 -3.05692 D13 -1.01503 0.00000 -0.00023 -0.00004 -0.00027 -1.01531 D14 -3.05668 0.00000 -0.00021 -0.00003 -0.00023 -3.05691 D15 -0.95044 0.00000 -0.00022 0.00000 -0.00022 -0.95066 D16 1.09121 0.00000 -0.00025 -0.00002 -0.00026 1.09094 D17 -1.01503 0.00000 -0.00023 -0.00004 -0.00027 -1.01530 D18 1.09121 0.00000 -0.00025 -0.00002 -0.00026 1.09095 D19 3.13286 0.00000 -0.00027 -0.00003 -0.00031 3.13256 D20 0.00203 0.00000 -0.00003 -0.00006 -0.00009 0.00195 D21 -3.13884 0.00000 0.00003 -0.00004 -0.00001 -3.13885 D22 -3.13663 0.00000 0.00001 0.00000 0.00001 -3.13662 D23 0.00568 0.00000 0.00007 0.00002 0.00009 0.00577 D24 -2.16277 0.00000 -0.00060 0.00009 -0.00051 -2.16328 D25 2.02330 0.00000 -0.00057 0.00008 -0.00049 2.02280 D26 -0.03177 0.00000 -0.00056 0.00008 -0.00048 -0.03225 D27 0.97951 0.00000 -0.00054 0.00011 -0.00043 0.97908 D28 -1.11761 0.00000 -0.00051 0.00009 -0.00042 -1.11802 D29 3.11052 0.00000 -0.00050 0.00009 -0.00041 3.11011 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-5.495708D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287251 0.835941 -0.200674 2 1 0 -1.839706 0.013773 0.212574 3 1 0 -1.265421 0.903868 -1.272893 4 6 0 -0.668364 1.710126 0.563350 5 1 0 -0.709351 1.606199 1.634366 6 6 0 0.123424 2.890981 0.059726 7 1 0 -0.357099 3.810328 0.384345 8 1 0 0.134079 2.894719 -1.025159 9 6 0 2.973686 0.819399 0.856569 10 1 0 3.519353 -0.007925 0.444594 11 1 0 2.952703 0.889346 1.928675 12 6 0 2.361677 1.697242 0.091200 13 1 0 2.401513 1.591132 -0.979645 14 6 0 1.579663 2.885370 0.592992 15 1 0 2.067772 3.800212 0.266962 16 1 0 1.569047 2.890869 1.677870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824468 0.000000 4 C 1.315657 2.091100 2.092443 0.000000 5 H 2.072351 2.415578 3.042144 1.076827 0.000000 6 C 2.506192 3.486483 2.766474 1.508305 2.196285 7 H 3.170868 4.079394 3.466842 2.130675 2.558283 8 H 2.634106 3.705085 2.446111 2.137881 3.073228 9 C 4.390173 4.922652 4.744657 3.760837 3.845618 10 H 4.922593 5.364123 5.164803 4.527999 4.680053 11 H 4.744912 5.165154 5.295547 3.955997 3.743145 12 C 3.760546 4.527739 3.955507 3.066634 3.438149 13 H 3.845008 4.679464 3.742290 3.437898 4.063343 14 C 3.612376 4.481392 3.937306 2.536869 2.821405 15 H 4.501307 5.441366 4.676552 3.455828 3.794193 16 H 3.988746 4.695143 4.548558 2.764474 2.615983 6 7 8 9 10 6 C 0.000000 7 H 1.086958 0.000000 8 H 1.084944 1.751085 0.000000 9 C 3.612534 4.501420 3.988887 0.000000 10 H 4.481530 5.441467 4.695274 1.073285 0.000000 11 H 3.937554 4.676738 4.548768 1.074590 1.824468 12 C 2.536884 3.455837 2.764490 1.315657 2.091099 13 H 2.821275 3.794106 2.615850 2.072350 2.415575 14 C 1.550818 2.156416 2.169842 2.506194 3.486484 15 H 2.156418 2.427732 2.495729 3.170736 4.079283 16 H 2.169842 2.495726 3.060312 2.634110 3.705087 11 12 13 14 15 11 H 0.000000 12 C 2.092444 0.000000 13 H 3.042143 1.076827 0.000000 14 C 2.766478 1.508307 2.196287 0.000000 15 H 3.466631 2.130670 2.558407 1.086960 0.000000 16 H 2.446120 2.137880 3.073224 1.084944 1.751084 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 -2.186630 -0.986065 -0.191293 2 1 0 -2.664952 -1.810794 0.301630 3 1 0 -2.331858 -0.917277 -1.253799 4 6 0 -1.460048 -0.109897 0.468525 5 1 0 -1.333790 -0.214762 1.532770 6 6 0 -0.760751 1.074563 -0.150362 7 1 0 -1.188651 1.991694 0.246186 8 1 0 -0.918732 1.079126 -1.223732 9 6 0 2.186835 -0.985866 0.191359 10 1 0 2.665158 -1.810644 -0.301478 11 1 0 2.332338 -0.916778 1.253809 12 6 0 1.459925 -0.109993 -0.468491 13 1 0 1.333385 -0.215168 -1.532672 14 6 0 0.760650 1.074551 0.150266 15 1 0 1.188587 1.991625 -0.246379 16 1 0 0.918631 1.079225 1.223636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447533 2.1864877 1.7838380 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 218.7364951522 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\IRC\51IRCOPTIMISATIONPART1QLOHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000043 0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667023 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000000842 -0.000000318 -0.000000157 2 1 -0.000000572 0.000000533 -0.000000086 3 1 -0.000000322 0.000000227 -0.000000125 4 6 0.000000156 0.000000517 0.000000844 5 1 0.000000530 -0.000000494 -0.000000276 6 6 -0.000001284 -0.000000679 -0.000001070 7 1 0.000000242 -0.000000070 0.000000057 8 1 0.000000162 -0.000000395 -0.000000155 9 6 -0.000002145 -0.000001254 0.000000198 10 1 0.000000324 0.000000355 0.000000126 11 1 0.000000684 0.000000500 0.000000103 12 6 -0.000000277 0.000000961 -0.000000909 13 1 0.000000586 0.000000342 0.000000233 14 6 0.000001704 -0.000000008 0.000001666 15 1 -0.000001048 -0.000000226 -0.000000606 16 1 0.000000417 0.000000011 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001060 RMS 0.000000433 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -5.65D-09 DEPred=-5.50D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.98D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00366 0.00625 0.01728 0.01863 Eigenvalues --- 0.03198 0.03205 0.03262 0.03469 0.04126 Eigenvalues --- 0.04479 0.05421 0.05463 0.09224 0.09497 Eigenvalues --- 0.12760 0.12968 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.21326 0.21952 Eigenvalues --- 0.21979 0.22000 0.28441 0.31580 0.32910 Eigenvalues --- 0.35319 0.35434 0.35480 0.35622 0.36362 Eigenvalues --- 0.36402 0.36709 0.36754 0.36792 0.36829 Eigenvalues --- 0.63030 0.63165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.25964790D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00294 0.00814 -0.01642 0.00655 -0.00120 Iteration 1 RMS(Cart)= 0.00006773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93062 0.00000 0.00000 0.00000 0.00000 2.93062 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85029 0.00000 0.00000 0.00000 0.00000 2.85028 R14 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A5 2.18124 0.00000 0.00000 0.00000 -0.00001 2.18124 A6 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A7 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A9 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89177 0.00000 0.00000 -0.00001 -0.00001 1.89176 A12 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A15 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A16 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A17 2.18124 0.00000 0.00000 0.00000 -0.00001 2.18124 A18 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A19 1.95552 0.00000 0.00000 0.00000 0.00000 1.95552 A20 1.89177 0.00000 0.00000 -0.00001 -0.00001 1.89176 A21 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A22 1.90750 0.00000 0.00000 0.00001 0.00000 1.90750 A23 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A24 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 0.00194 0.00000 0.00000 0.00002 0.00002 0.00195 D2 -3.13890 0.00000 0.00000 0.00002 0.00003 -3.13887 D3 -3.13664 0.00000 0.00000 -0.00001 -0.00001 -3.13665 D4 0.00571 0.00000 0.00000 0.00000 0.00000 0.00571 D5 2.02321 0.00000 -0.00004 -0.00006 -0.00011 2.02311 D6 -0.03186 0.00000 -0.00004 -0.00007 -0.00011 -0.03196 D7 -2.16287 0.00000 -0.00004 -0.00007 -0.00011 -2.16299 D8 -1.11765 0.00000 -0.00004 -0.00006 -0.00010 -1.11775 D9 3.11047 0.00000 -0.00004 -0.00006 -0.00010 3.11037 D10 0.97945 0.00000 -0.00004 -0.00007 -0.00010 0.97934 D11 1.12002 0.00000 -0.00003 -0.00001 -0.00004 1.11999 D12 -3.05692 0.00000 -0.00003 -0.00001 -0.00004 -3.05695 D13 -1.01531 0.00000 -0.00003 -0.00001 -0.00004 -1.01534 D14 -3.05691 0.00000 -0.00003 -0.00001 -0.00004 -3.05695 D15 -0.95066 0.00000 -0.00003 -0.00001 -0.00004 -0.95070 D16 1.09094 0.00000 -0.00003 -0.00001 -0.00004 1.09091 D17 -1.01530 0.00000 -0.00003 -0.00001 -0.00004 -1.01534 D18 1.09095 0.00000 -0.00003 -0.00001 -0.00004 1.09091 D19 3.13256 0.00000 -0.00002 -0.00001 -0.00004 3.13252 D20 0.00195 0.00000 0.00000 0.00001 0.00001 0.00196 D21 -3.13885 0.00000 0.00000 0.00001 0.00001 -3.13884 D22 -3.13662 0.00000 0.00000 -0.00001 -0.00002 -3.13664 D23 0.00577 0.00000 0.00000 -0.00002 -0.00002 0.00575 D24 -2.16328 0.00000 -0.00004 0.00006 0.00002 -2.16326 D25 2.02280 0.00000 -0.00004 0.00007 0.00003 2.02283 D26 -0.03225 0.00000 -0.00004 0.00006 0.00002 -0.03223 D27 0.97908 0.00000 -0.00004 0.00005 0.00002 0.97910 D28 -1.11802 0.00000 -0.00004 0.00006 0.00003 -1.11800 D29 3.11011 0.00000 -0.00003 0.00005 0.00002 3.11013 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.272440D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7061 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.976 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3178 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2922 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9826 -DE/DX = 0.0 ! ! A9 A(4,6,14) 112.0422 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4612 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.3902 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5502 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7061 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.976 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3179 -DE/DX = 0.0 ! ! A19 A(6,14,12) 112.0431 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.3902 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5502 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.2916 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.9824 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.461 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1109 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.8456 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7161 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3274 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.9215 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.8252 -DE/DX = 0.0 ! ! D7 D(1,4,6,14) -123.9236 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.0368 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.2166 -DE/DX = 0.0 ! ! D10 D(5,4,6,14) 56.1182 -DE/DX = 0.0 ! ! D11 D(4,6,14,12) 64.1725 -DE/DX = 0.0 ! ! D12 D(4,6,14,15) -175.1484 -DE/DX = 0.0 ! ! D13 D(4,6,14,16) -58.1728 -DE/DX = 0.0 ! ! D14 D(7,6,14,12) -175.1482 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4691 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5065 -DE/DX = 0.0 ! ! D17 D(8,6,14,12) -58.1724 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5067 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.4823 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 0.1116 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -179.8427 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -179.715 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 0.3307 -DE/DX = 0.0 ! ! D24 D(9,12,14,6) -123.9466 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 115.8981 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) -1.8478 -DE/DX = 0.0 ! ! D27 D(13,12,14,6) 56.0973 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -64.0579 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.1961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287251 0.835941 -0.200674 2 1 0 -1.839706 0.013773 0.212574 3 1 0 -1.265421 0.903868 -1.272893 4 6 0 -0.668364 1.710126 0.563350 5 1 0 -0.709351 1.606199 1.634366 6 6 0 0.123424 2.890981 0.059726 7 1 0 -0.357099 3.810328 0.384345 8 1 0 0.134079 2.894719 -1.025159 9 6 0 2.973686 0.819399 0.856569 10 1 0 3.519353 -0.007925 0.444594 11 1 0 2.952703 0.889346 1.928675 12 6 0 2.361677 1.697242 0.091200 13 1 0 2.401513 1.591132 -0.979645 14 6 0 1.579663 2.885370 0.592992 15 1 0 2.067772 3.800212 0.266962 16 1 0 1.569047 2.890869 1.677870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824468 0.000000 4 C 1.315657 2.091100 2.092443 0.000000 5 H 2.072351 2.415578 3.042144 1.076827 0.000000 6 C 2.506192 3.486483 2.766474 1.508305 2.196285 7 H 3.170868 4.079394 3.466842 2.130675 2.558283 8 H 2.634106 3.705085 2.446111 2.137881 3.073228 9 C 4.390173 4.922652 4.744657 3.760837 3.845618 10 H 4.922593 5.364123 5.164803 4.527999 4.680053 11 H 4.744912 5.165154 5.295547 3.955997 3.743145 12 C 3.760546 4.527739 3.955507 3.066634 3.438149 13 H 3.845008 4.679464 3.742290 3.437898 4.063343 14 C 3.612376 4.481392 3.937306 2.536869 2.821405 15 H 4.501307 5.441366 4.676552 3.455828 3.794193 16 H 3.988746 4.695143 4.548558 2.764474 2.615983 6 7 8 9 10 6 C 0.000000 7 H 1.086958 0.000000 8 H 1.084944 1.751085 0.000000 9 C 3.612534 4.501420 3.988887 0.000000 10 H 4.481530 5.441467 4.695274 1.073285 0.000000 11 H 3.937554 4.676738 4.548768 1.074590 1.824468 12 C 2.536884 3.455837 2.764490 1.315657 2.091099 13 H 2.821275 3.794106 2.615850 2.072350 2.415575 14 C 1.550818 2.156416 2.169842 2.506194 3.486484 15 H 2.156418 2.427732 2.495729 3.170736 4.079283 16 H 2.169842 2.495726 3.060312 2.634110 3.705087 11 12 13 14 15 11 H 0.000000 12 C 2.092444 0.000000 13 H 3.042143 1.076827 0.000000 14 C 2.766478 1.508307 2.196287 0.000000 15 H 3.466631 2.130670 2.558407 1.086960 0.000000 16 H 2.446120 2.137880 3.073224 1.084944 1.751084 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 -2.186630 -0.986065 -0.191293 2 1 0 -2.664952 -1.810794 0.301630 3 1 0 -2.331858 -0.917277 -1.253799 4 6 0 -1.460048 -0.109897 0.468525 5 1 0 -1.333790 -0.214762 1.532770 6 6 0 -0.760751 1.074563 -0.150362 7 1 0 -1.188651 1.991694 0.246186 8 1 0 -0.918732 1.079126 -1.223732 9 6 0 2.186835 -0.985866 0.191359 10 1 0 2.665158 -1.810644 -0.301478 11 1 0 2.332338 -0.916778 1.253809 12 6 0 1.459925 -0.109993 -0.468491 13 1 0 1.333385 -0.215168 -1.532672 14 6 0 0.760650 1.074551 0.150266 15 1 0 1.188587 1.991625 -0.246379 16 1 0 0.918631 1.079225 1.223636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447533 2.1864877 1.7838380 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48701 1.62137 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72967 1.76960 1.97845 2.18684 2.25560 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187653 0.396373 0.399978 0.549009 -0.040204 -0.078346 2 H 0.396373 0.467186 -0.021818 -0.051146 -0.002165 0.002631 3 H 0.399978 -0.021818 0.472002 -0.055068 0.002328 -0.001964 4 C 0.549009 -0.051146 -0.055068 5.266738 0.398151 0.267083 5 H -0.040204 -0.002165 0.002328 0.398151 0.461023 -0.041263 6 C -0.078346 0.002631 -0.001964 0.267083 -0.041263 5.458629 7 H 0.000534 -0.000064 0.000080 -0.048814 -0.000155 0.387702 8 H 0.001954 0.000056 0.002358 -0.050528 0.002267 0.391221 9 C -0.000064 0.000004 0.000000 0.000695 0.000060 0.000848 10 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 11 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 12 C 0.000696 0.000006 0.000027 0.001764 0.000186 -0.090291 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000404 14 C 0.000847 -0.000071 0.000001 -0.090300 -0.000403 0.248419 15 H -0.000049 0.000001 0.000000 0.003922 -0.000024 -0.045024 16 H 0.000081 0.000001 0.000004 -0.001258 0.001945 -0.041198 7 8 9 10 11 12 1 C 0.000534 0.001954 -0.000064 0.000004 0.000000 0.000696 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 4 C -0.048814 -0.050528 0.000695 0.000006 0.000027 0.001764 5 H -0.000155 0.002267 0.000060 0.000001 0.000028 0.000186 6 C 0.387702 0.391221 0.000848 -0.000071 0.000001 -0.090291 7 H 0.503811 -0.023224 -0.000049 0.000001 0.000000 0.003922 8 H -0.023224 0.501010 0.000080 0.000001 0.000004 -0.001258 9 C -0.000049 0.000080 5.187654 0.396373 0.399978 0.549015 10 H 0.000001 0.000001 0.396373 0.467187 -0.021818 -0.051146 11 H 0.000000 0.000004 0.399978 -0.021818 0.472001 -0.055068 12 C 0.003922 -0.001258 0.549015 -0.051146 -0.055068 5.266727 13 H -0.000024 0.001946 -0.040204 -0.002165 0.002328 0.398151 14 C -0.045025 -0.041200 -0.078344 0.002631 -0.001964 0.267077 15 H -0.001409 -0.001294 0.000532 -0.000064 0.000080 -0.048817 16 H -0.001294 0.002908 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.000060 0.000847 -0.000049 0.000081 2 H 0.000001 -0.000071 0.000001 0.000001 3 H 0.000028 0.000001 0.000000 0.000004 4 C 0.000186 -0.090300 0.003922 -0.001258 5 H 0.000019 -0.000403 -0.000024 0.001945 6 C -0.000404 0.248419 -0.045024 -0.041198 7 H -0.000024 -0.045025 -0.001409 -0.001294 8 H 0.001946 -0.041200 -0.001294 0.002908 9 C -0.040204 -0.078344 0.000532 0.001954 10 H -0.002165 0.002631 -0.000064 0.000056 11 H 0.002328 -0.001964 0.000080 0.002358 12 C 0.398151 0.267077 -0.048817 -0.050528 13 H 0.461024 -0.041264 -0.000153 0.002267 14 C -0.041264 5.458641 0.387699 0.391219 15 H -0.000153 0.387699 0.503814 -0.023224 16 H 0.002267 0.391219 -0.023224 0.501009 Mulliken charges: 1 1 C -0.418526 2 H 0.209005 3 H 0.202044 4 C -0.190466 5 H 0.218207 6 C -0.457973 7 H 0.224007 8 H 0.213697 9 C -0.418533 10 H 0.209004 11 H 0.202044 12 C -0.190462 13 H 0.218206 14 C -0.457964 15 H 0.224011 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C 0.027741 6 C -0.020269 9 C -0.007484 12 C 0.027744 14 C -0.020255 Electronic spatial extent (au): = 735.8405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7345 YY= -38.3908 ZZ= -36.3679 XY= 0.0000 XZ= 0.6191 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9034 YY= 0.4402 ZZ= 2.4632 XY= 0.0000 XZ= 0.6191 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 1.2392 ZZZ= 0.0003 XYY= -0.0009 XXY= -8.2180 XXZ= 0.0032 XZZ= -0.0008 YZZ= -0.8675 YYZ= -0.0008 XYZ= 0.3095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2026 YYYY= -250.2928 ZZZZ= -92.9469 XXXY= -0.0040 XXXZ= 8.4485 YYYX= 0.0015 YYYZ= 0.0008 ZZZX= 3.2492 ZZZY= 0.0024 XXYY= -136.6693 XXZZ= -121.0295 YYZZ= -59.6697 XXYZ= 0.0002 YYXZ= -3.8716 ZZXY= 0.0008 N-N= 2.187364951522D+02 E-N=-9.757240016920D+02 KE= 2.312792777027D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RHF|3-21G|C6H10|QL811|13-Mar-2014| 0||# opt hf/3-21g geom=connectivity||QLOHF51STRUCTUREPART1||0,1|C,-1.2 87250934,0.8359413235,-0.2006742569|H,-1.8397057373,0.0137732415,0.212 5737531|H,-1.2654212682,0.9038682767,-1.2728927435|C,-0.6683636891,1.7 101256691,0.5633503808|H,-0.7093509872,1.6061994773,1.6343661569|C,0.1 234240532,2.8909807271,0.0597264164|H,-0.3570990912,3.8103276526,0.384 3453857|H,0.134078825,2.8947185018,-1.0251587383|C,2.9736855564,0.8193 986695,0.856569429|H,3.5193530631,-0.0079248367,0.4445943614|H,2.95270 30719,0.8893463284,1.928674937|C,2.3616774326,1.6972419935,0.091200137 2|H,2.4015134746,1.5911315663,-0.9796448485|C,1.5796632245,2.885370106 8,0.5929919768|H,2.067772441,3.8002122616,0.2669616846|H,1.5690466048, 2.8908693612,1.6778699684||Version=EM64W-G09RevD.01|State=1-A|HF=-231. 691667|RMSD=6.787e-009|RMSF=7.024e-007|Dipole=0.0006044,0.1496752,-0.0 001086|Quadrupole=-2.2035912,0.3272713,1.8763199,0.0102048,-0.174064,0 .002372|PG=C01 [X(C6H10)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:32:27 2014.