Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_c ope_gauche_opt_HF321G.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; ------------------------- JH_cope_gauche_opt_HF321G ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.91555 -0.48873 -0.22992 H -2.32433 -1.37992 -0.26356 H -3.98069 -0.54994 -0.31131 C -2.31532 0.71753 -0.08423 H -2.91311 1.60232 -0.01576 C -0.78693 0.80354 0.08381 H -0.50032 1.82503 0.22278 H -0.30947 0.41504 -0.79141 C -0.35824 -0.02148 1.31147 H -0.64485 -1.04297 1.1725 H 0.70369 0.03828 1.42822 C -1.04542 0.53767 2.57113 H -2.00529 1.00423 2.49445 C -0.43444 0.43881 3.77673 H 0.52543 -0.02775 3.85341 H -0.9119 0.82731 4.65195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6996 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0672 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0868 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.8036 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.1964 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 2.1964 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.8036 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -177.7951 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 62.2049 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -57.7951 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -2.2049 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -122.2049 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 117.7951 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -2.915552 -0.488728 -0.229918 2 1 0 -2.324327 -1.379919 -0.263556 3 1 0 -3.980694 -0.549939 -0.311313 4 6 0 -2.315316 0.717530 -0.084225 5 1 0 -2.913114 1.602318 -0.015763 6 6 0 -0.786929 0.803540 0.083806 7 1 0 -0.500316 1.825029 0.222778 8 1 0 -0.309468 0.415039 -0.791407 9 6 0 -0.358237 -0.021478 1.311474 10 1 0 -0.644851 -1.042967 1.172501 11 1 0 0.703694 0.038282 1.428223 12 6 0 -1.045424 0.537673 2.571126 13 1 0 -2.005291 1.004230 2.494451 14 6 0 -0.434436 0.438812 3.776733 15 1 0 0.525432 -0.027746 3.853408 16 1 0 -0.911896 0.827313 4.651946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.101985 3.049887 2.420597 1.070000 0.000000 6 C 2.509864 2.692906 3.491155 1.540000 2.273461 7 H 3.375170 3.719574 4.247207 2.148263 2.434769 8 H 2.814913 2.749574 3.826170 2.148263 2.964832 9 C 3.022262 2.862095 4.004360 2.514809 3.305400 10 H 2.725811 2.235271 3.684106 2.732978 3.681647 11 H 4.015733 3.747308 5.031449 3.444314 4.196738 12 C 3.520899 3.653515 4.255252 2.948875 3.363589 13 H 3.237235 3.659584 3.766958 2.613022 2.735512 14 C 4.803074 4.816991 5.501427 4.303765 4.677673 15 H 5.359704 5.186413 6.158145 4.912254 5.426895 16 H 5.438676 5.570367 5.995688 4.940947 5.137413 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203142 4.739981 2.691159 3.096368 16 H 4.569911 4.558767 5.492083 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 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 2.121831 -0.839159 0.484968 2 1 0 1.933503 -0.510051 1.485528 3 1 0 2.707927 -1.717508 0.312065 4 6 0 1.618042 -0.143523 -0.563294 5 1 0 1.779533 -0.496401 -1.560439 6 6 0 0.732366 1.091686 -0.315431 7 1 0 0.398331 1.484947 -1.252803 8 1 0 1.297634 1.837601 0.203204 9 6 0 -0.486114 0.687333 0.535101 10 1 0 -0.152079 0.294071 1.472473 11 1 0 -1.101487 1.545562 0.707318 12 6 0 -1.299679 -0.386228 -0.211345 13 1 0 -0.806982 -1.065336 -0.875394 14 6 0 -2.639637 -0.470842 -0.027171 15 1 0 -3.132333 0.208267 0.636879 16 1 0 -3.204905 -1.216757 -0.545805 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2441814 1.9493008 1.7769619 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 218.9026379121 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= 1.02D-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=4723089. 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) = -231.678277315 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17832 -11.17335 -11.16556 -11.16523 -11.16147 Alpha occ. eigenvalues -- -11.15571 -1.09742 -1.03555 -0.96809 -0.86412 Alpha occ. eigenvalues -- -0.77290 -0.73845 -0.66310 -0.62387 -0.61051 Alpha occ. eigenvalues -- -0.57711 -0.56285 -0.52398 -0.50005 -0.47974 Alpha occ. eigenvalues -- -0.46434 -0.35749 -0.34489 Alpha virt. eigenvalues -- 0.17178 0.18243 0.28055 0.29043 0.30932 Alpha virt. eigenvalues -- 0.31668 0.34060 0.36733 0.37001 0.38042 Alpha virt. eigenvalues -- 0.39796 0.40204 0.44973 0.48810 0.51336 Alpha virt. eigenvalues -- 0.56515 0.56913 0.87428 0.89123 0.93669 Alpha virt. eigenvalues -- 0.96425 0.98568 1.00769 1.02192 1.05642 Alpha virt. eigenvalues -- 1.05848 1.09722 1.10230 1.11729 1.15056 Alpha virt. eigenvalues -- 1.18542 1.20363 1.30453 1.32851 1.33305 Alpha virt. eigenvalues -- 1.36298 1.38838 1.39805 1.40642 1.43578 Alpha virt. eigenvalues -- 1.45099 1.49767 1.60275 1.64340 1.67166 Alpha virt. eigenvalues -- 1.75691 1.79897 2.03309 2.08026 2.27511 Alpha virt. eigenvalues -- 2.50162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233302 0.399734 0.394822 0.523301 -0.040872 -0.091563 2 H 0.399734 0.462294 -0.018607 -0.054670 0.001951 -0.001643 3 H 0.394822 -0.018607 0.458492 -0.049089 -0.001392 0.002327 4 C 0.523301 -0.054670 -0.049089 5.327159 0.402874 0.271404 5 H -0.040872 0.001951 -0.001392 0.402874 0.441507 -0.030292 6 C -0.091563 -0.001643 0.002327 0.271404 -0.030292 5.454215 7 H 0.003305 0.000049 -0.000046 -0.043154 -0.001872 0.385996 8 H -0.000992 0.000597 -0.000028 -0.042433 0.001320 0.391104 9 C -0.005907 0.000119 0.000060 -0.092608 0.001726 0.254361 10 H 0.001928 0.001822 -0.000018 -0.003233 0.000016 -0.045266 11 H 0.000054 -0.000022 0.000001 0.004430 -0.000032 -0.040123 12 C 0.000285 0.000046 -0.000023 -0.006697 -0.000049 -0.089001 13 H 0.001085 0.000014 0.000012 0.003306 -0.000252 -0.004349 14 C 0.000019 -0.000001 0.000000 0.000176 0.000005 0.002496 15 H -0.000001 0.000000 0.000000 -0.000003 0.000000 0.000010 16 H 0.000001 0.000000 0.000000 0.000002 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.003305 -0.000992 -0.005907 0.001928 0.000054 0.000285 2 H 0.000049 0.000597 0.000119 0.001822 -0.000022 0.000046 3 H -0.000046 -0.000028 0.000060 -0.000018 0.000001 -0.000023 4 C -0.043154 -0.042433 -0.092608 -0.003233 0.004430 -0.006697 5 H -0.001872 0.001320 0.001726 0.000016 -0.000032 -0.000049 6 C 0.385996 0.391104 0.254361 -0.045266 -0.040123 -0.089001 7 H 0.493950 -0.021342 -0.042721 0.003208 -0.001602 -0.000035 8 H -0.021342 0.478393 -0.041990 -0.001152 -0.000993 0.003905 9 C -0.042721 -0.041990 5.439041 0.383008 0.389492 0.273922 10 H 0.003208 -0.001152 0.383008 0.496559 -0.022372 -0.046916 11 H -0.001602 -0.000993 0.389492 -0.022372 0.490220 -0.045605 12 C -0.000035 0.003905 0.273922 -0.046916 -0.045605 5.295497 13 H 0.000577 0.000063 -0.031066 0.001086 0.001633 0.396704 14 C 0.000198 -0.000046 -0.084540 -0.001217 0.000237 0.538018 15 H 0.000009 0.000000 -0.001356 0.000275 0.001515 -0.054333 16 H -0.000004 0.000000 0.002631 -0.000060 0.000064 -0.051460 13 14 15 16 1 C 0.001085 0.000019 -0.000001 0.000001 2 H 0.000014 -0.000001 0.000000 0.000000 3 H 0.000012 0.000000 0.000000 0.000000 4 C 0.003306 0.000176 -0.000003 0.000002 5 H -0.000252 0.000005 0.000000 0.000000 6 C -0.004349 0.002496 0.000010 -0.000076 7 H 0.000577 0.000198 0.000009 -0.000004 8 H 0.000063 -0.000046 0.000000 0.000000 9 C -0.031066 -0.084540 -0.001356 0.002631 10 H 0.001086 -0.001217 0.000275 -0.000060 11 H 0.001633 0.000237 0.001515 0.000064 12 C 0.396704 0.538018 -0.054333 -0.051460 13 H 0.434307 -0.037976 0.001915 -0.001177 14 C -0.037976 5.217126 0.400108 0.394644 15 H 0.001915 0.400108 0.466499 -0.019152 16 H -0.001177 0.394644 -0.019152 0.466355 Mulliken charges: 1 1 C -0.418502 2 H 0.208318 3 H 0.213488 4 C -0.240766 5 H 0.225363 6 C -0.459598 7 H 0.223484 8 H 0.233593 9 C -0.444173 10 H 0.232333 11 H 0.223103 12 C -0.214260 13 H 0.234117 14 C -0.429247 15 H 0.204514 16 H 0.208233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003303 4 C -0.015403 6 C -0.002520 9 C 0.011263 12 C 0.019857 14 C -0.016500 Electronic spatial extent (au): = 745.7898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1590 Y= 0.2482 Z= -0.0517 Tot= 0.2993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6330 YY= -38.5855 ZZ= -37.8395 XY= -1.2509 XZ= -0.3351 YZ= 1.8054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6136 YY= 0.4338 ZZ= 1.1798 XY= -1.2509 XZ= -0.3351 YZ= 1.8054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.5334 YYY= 1.4285 ZZZ= -0.1282 XYY= 1.9118 XXY= -4.8987 XXZ= 1.8456 XZZ= 4.0635 YZZ= -0.4280 YYZ= -1.4457 XYZ= -2.6874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.0560 YYYY= -185.0688 ZZZZ= -108.3900 XXXY= -8.3406 XXXZ= -4.3914 YYYX= -4.9802 YYYZ= 4.9454 ZZZX= -1.6176 ZZZY= 1.7698 XXYY= -142.5679 XXZZ= -141.4292 YYZZ= -49.6815 XXYZ= 10.1717 YYXZ= 3.3594 ZZXY= -1.8071 N-N= 2.189026379121D+02 E-N=-9.759305110142D+02 KE= 2.311369194686D+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 0.017155447 0.051727731 0.002419713 2 1 -0.003795206 -0.004458577 -0.001700422 3 1 -0.001470379 -0.005332038 -0.000681880 4 6 -0.007848602 -0.051752256 -0.003536584 5 1 0.001008608 0.003924610 -0.002347552 6 6 -0.021344628 -0.003404017 0.003416542 7 1 0.005018240 0.008490864 -0.000224576 8 1 0.004963531 -0.000778778 -0.009645668 9 6 -0.019026746 0.021485489 0.009380198 10 1 -0.000903411 -0.008921572 -0.001407797 11 1 0.009553033 -0.002052848 0.002851248 12 6 0.042481495 -0.014228096 0.040261138 13 1 -0.001469149 -0.001711491 -0.003635141 14 6 -0.029548261 0.007965998 -0.044980006 15 1 0.002183053 0.000085542 0.005111226 16 1 0.003042975 -0.001040560 0.004719561 ------------------------------------------------------------------- Cartesian Forces: Max 0.051752256 RMS 0.017248327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042746337 RMS 0.009364374 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.78308702D-02 EMin= 2.36824025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14574717 RMS(Int)= 0.00494839 Iteration 2 RMS(Cart)= 0.00782860 RMS(Int)= 0.00046207 Iteration 3 RMS(Cart)= 0.00002682 RMS(Int)= 0.00046160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00167 0.00000 0.00428 0.00428 2.02629 R2 2.02201 0.00182 0.00000 0.00467 0.00467 2.02667 R3 2.56096 -0.04260 0.00000 -0.07646 -0.07646 2.48450 R4 2.02201 0.00253 0.00000 0.00649 0.00649 2.02850 R5 2.91018 -0.00404 0.00000 -0.01335 -0.01335 2.89683 R6 2.02201 0.00942 0.00000 0.02415 0.02415 2.04616 R7 2.02201 0.01039 0.00000 0.02663 0.02663 2.04863 R8 2.91018 0.01072 0.00000 0.03536 0.03536 2.94554 R9 2.02201 0.00894 0.00000 0.02292 0.02292 2.04493 R10 2.02201 0.00968 0.00000 0.02481 0.02481 2.04681 R11 2.91018 -0.00948 0.00000 -0.03129 -0.03129 2.87889 R12 2.02201 0.00083 0.00000 0.00213 0.00213 2.02414 R13 2.56096 -0.04275 0.00000 -0.07673 -0.07673 2.48423 R14 2.02201 0.00229 0.00000 0.00586 0.00586 2.02787 R15 2.02201 0.00212 0.00000 0.00545 0.00545 2.02745 A1 2.09440 -0.00744 0.00000 -0.04183 -0.04190 2.05249 A2 2.09440 0.00423 0.00000 0.02378 0.02371 2.11811 A3 2.09440 0.00321 0.00000 0.01805 0.01797 2.11237 A4 2.08915 -0.00549 0.00000 -0.01656 -0.01802 2.07113 A5 2.09557 0.01673 0.00000 0.07167 0.07023 2.16579 A6 2.09591 -0.01101 0.00000 -0.04843 -0.04986 2.04605 A7 1.91063 -0.00303 0.00000 -0.00178 -0.00179 1.90885 A8 1.91063 -0.00659 0.00000 -0.02557 -0.02661 1.88402 A9 1.91063 0.01719 0.00000 0.08241 0.08191 1.99254 A10 1.91063 0.00057 0.00000 -0.03080 -0.03129 1.87934 A11 1.91063 -0.00629 0.00000 -0.02835 -0.02889 1.88174 A12 1.91063 -0.00186 0.00000 0.00408 0.00377 1.91440 A13 1.91063 -0.00332 0.00000 -0.00345 -0.00422 1.90641 A14 1.91063 -0.00238 0.00000 -0.00715 -0.00671 1.90392 A15 1.91063 0.01406 0.00000 0.06677 0.06639 1.97702 A16 1.91063 0.00058 0.00000 -0.02280 -0.02313 1.88750 A17 1.91063 -0.00293 0.00000 0.00025 -0.00068 1.90995 A18 1.91063 -0.00601 0.00000 -0.03361 -0.03372 1.87691 A19 2.09440 -0.01100 0.00000 -0.05181 -0.05182 2.04257 A20 2.09440 0.01417 0.00000 0.05957 0.05955 2.15394 A21 2.09440 -0.00317 0.00000 -0.00776 -0.00777 2.08662 A22 2.09440 0.00325 0.00000 0.01829 0.01829 2.11268 A23 2.09440 0.00373 0.00000 0.02095 0.02095 2.11534 A24 2.09440 -0.00698 0.00000 -0.03924 -0.03924 2.05516 D1 -3.10326 -0.00235 0.00000 -0.06948 -0.07002 3.10991 D2 -0.03833 0.00052 0.00000 0.02858 0.02912 -0.00921 D3 0.03833 -0.00133 0.00000 -0.04665 -0.04718 -0.00885 D4 3.10326 0.00154 0.00000 0.05142 0.05196 -3.12797 D5 -3.10311 -0.00454 0.00000 -0.11874 -0.11854 3.06153 D6 1.08568 0.00065 0.00000 -0.06427 -0.06419 1.02149 D7 -1.00871 -0.00357 0.00000 -0.10408 -0.10325 -1.11196 D8 -0.03848 -0.00141 0.00000 -0.01886 -0.01940 -0.05788 D9 -2.13288 0.00378 0.00000 0.03562 0.03496 -2.09792 D10 2.05591 -0.00044 0.00000 -0.00419 -0.00410 2.05181 D11 1.04720 0.00080 0.00000 -0.00703 -0.00645 1.04074 D12 -3.14159 -0.00198 0.00000 -0.04144 -0.04108 3.10052 D13 -1.04720 -0.00219 0.00000 -0.04610 -0.04571 -1.09291 D14 3.14159 0.00377 0.00000 0.02391 0.02384 -3.11776 D15 -1.04720 0.00099 0.00000 -0.01051 -0.01079 -1.05798 D16 1.04720 0.00078 0.00000 -0.01517 -0.01542 1.03177 D17 -1.04720 -0.00052 0.00000 -0.02868 -0.02879 -1.07599 D18 1.04720 -0.00330 0.00000 -0.06310 -0.06341 0.98378 D19 3.14159 -0.00351 0.00000 -0.06775 -0.06805 3.07354 D20 0.52360 0.00124 0.00000 0.05511 0.05549 0.57909 D21 -2.61799 0.00092 0.00000 0.04435 0.04483 -2.57316 D22 -1.57080 -0.00151 0.00000 0.01830 0.01820 -1.55259 D23 1.57080 -0.00183 0.00000 0.00754 0.00754 1.57834 D24 2.61799 0.00325 0.00000 0.06666 0.06623 2.68422 D25 -0.52360 0.00293 0.00000 0.05590 0.05557 -0.46803 D26 0.00000 0.00039 0.00000 0.01060 0.01068 0.01068 D27 3.14159 0.00042 0.00000 0.01107 0.01115 -3.13045 D28 -3.14159 0.00007 0.00000 -0.00016 -0.00024 3.14136 D29 0.00000 0.00009 0.00000 0.00031 0.00023 0.00023 Item Value Threshold Converged? Maximum Force 0.042746 0.000450 NO RMS Force 0.009364 0.000300 NO Maximum Displacement 0.525221 0.001800 NO RMS Displacement 0.141696 0.001200 NO Predicted change in Energy=-9.993517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989959 -0.461591 -0.405431 2 1 0 -2.466097 -1.394621 -0.474535 3 1 0 -4.046523 -0.470194 -0.589248 4 6 0 -2.358978 0.658601 -0.130528 5 1 0 -2.921321 1.572469 -0.100901 6 6 0 -0.850785 0.754437 0.126498 7 1 0 -0.572626 1.793740 0.248508 8 1 0 -0.337776 0.377155 -0.750844 9 6 0 -0.368440 -0.019886 1.390362 10 1 0 -0.614022 -1.068132 1.281406 11 1 0 0.708186 0.067830 1.470026 12 6 0 -0.969326 0.509400 2.686382 13 1 0 -1.966171 0.898292 2.637598 14 6 0 -0.333515 0.497528 3.836934 15 1 0 0.665540 0.113321 3.913245 16 1 0 -0.794911 0.870639 4.730790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072265 0.000000 3 H 1.072469 1.834522 0.000000 4 C 1.314739 2.084595 2.081444 0.000000 5 H 2.057874 3.024971 2.382653 1.073434 0.000000 6 C 2.517486 2.754800 3.496392 1.532936 2.237857 7 H 3.370112 3.778051 4.230272 2.150178 2.384830 8 H 2.803013 2.783036 3.807745 2.132900 2.919915 9 C 3.208168 3.125365 4.201182 2.595322 3.358074 10 H 2.976304 2.572956 3.954610 2.831967 3.769240 11 H 4.180180 3.999519 5.209351 3.509741 4.231438 12 C 3.819043 3.982087 4.599837 3.144579 3.565016 13 H 3.486753 3.897787 4.075924 2.806113 2.977616 14 C 5.096496 5.168840 5.857816 4.457489 4.833093 15 H 5.687193 5.597648 6.543430 5.079090 5.577459 16 H 5.742284 5.917742 6.377587 5.111133 5.325356 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 H 1.084089 1.749449 0.000000 9 C 1.558713 2.152849 2.177922 0.000000 10 H 2.170628 3.042845 2.509025 1.082129 0.000000 11 H 2.169536 2.472115 2.474264 1.083127 1.753346 12 C 2.574316 2.783906 3.497266 1.523442 2.142150 13 H 2.751437 2.907155 3.795365 2.225173 2.744884 14 C 3.755118 3.822845 4.589360 2.500930 3.010100 15 H 4.129132 4.217483 4.778073 2.729798 3.155898 16 H 4.606097 4.581744 5.522754 3.483298 3.961035 11 12 13 14 15 11 H 0.000000 12 C 2.118621 0.000000 13 H 3.033987 1.071129 0.000000 14 C 2.621457 1.314598 2.065088 0.000000 15 H 2.444015 2.082033 3.028096 1.073103 0.000000 16 H 3.679183 2.083391 2.398763 1.072882 1.837070 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 2.335663 -0.733886 0.459625 2 1 0 2.216083 -0.409219 1.474536 3 1 0 3.019147 -1.538945 0.272753 4 6 0 1.688633 -0.151645 -0.525711 5 1 0 1.863059 -0.492255 -1.528617 6 6 0 0.710422 1.014065 -0.341000 7 1 0 0.377434 1.360607 -1.311277 8 1 0 1.246704 1.828231 0.133116 9 6 0 -0.554092 0.659009 0.498359 10 1 0 -0.247765 0.332048 1.483378 11 1 0 -1.164346 1.546589 0.612177 12 6 0 -1.421692 -0.415220 -0.145208 13 1 0 -0.918785 -1.171789 -0.712663 14 6 0 -2.730145 -0.456897 -0.025283 15 1 0 -3.258339 0.288469 0.537735 16 1 0 -3.305928 -1.236287 -0.485827 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0332819 1.7615574 1.6357914 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 216.6714901817 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= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.021565 -0.003952 -0.009430 Ang= 2.74 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=4722875. 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) = -231.686674124 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875111 0.001735046 -0.001336335 2 1 -0.001498870 -0.003006496 0.000279839 3 1 -0.000407379 -0.002489760 -0.000157270 4 6 0.006450479 -0.000094992 0.003666533 5 1 0.000921750 0.002272341 0.001691800 6 6 -0.005305245 0.001032097 0.003088836 7 1 0.000068373 0.000828567 -0.001524974 8 1 0.002821946 -0.000609635 0.001313483 9 6 -0.005153368 0.005466876 0.001177622 10 1 -0.001039712 -0.001801633 -0.000887211 11 1 0.001519231 -0.002353754 -0.002944421 12 6 0.002235152 -0.001434396 -0.005996203 13 1 -0.003409650 -0.000633912 -0.001811582 14 6 -0.001169323 0.001374087 -0.000906346 15 1 0.001320611 0.000473302 0.002941222 16 1 0.001770894 -0.000757737 0.001405008 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450479 RMS 0.002488476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007073932 RMS 0.002339201 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.40D-03 DEPred=-9.99D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0377D+00 Trust test= 8.40D-01 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00244 0.01242 0.01298 Eigenvalues --- 0.02680 0.02681 0.02682 0.02696 0.03810 Eigenvalues --- 0.03952 0.05284 0.05363 0.09357 0.09469 Eigenvalues --- 0.12831 0.13055 0.14722 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21017 0.22001 Eigenvalues --- 0.22015 0.24224 0.27929 0.28519 0.30029 Eigenvalues --- 0.36529 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37503 Eigenvalues --- 0.53930 0.57115 RFO step: Lambda=-2.59078850D-03 EMin= 2.35265516D-03 Quartic linear search produced a step of -0.04058. Iteration 1 RMS(Cart)= 0.09194322 RMS(Int)= 0.00455997 Iteration 2 RMS(Cart)= 0.00619244 RMS(Int)= 0.00006461 Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00006253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 0.00187 -0.00017 0.00530 0.00513 2.03142 R2 2.02667 0.00045 -0.00019 0.00176 0.00157 2.02824 R3 2.48450 0.00395 0.00310 -0.00326 -0.00015 2.48434 R4 2.02850 0.00150 -0.00026 0.00467 0.00440 2.03290 R5 2.89683 -0.00683 0.00054 -0.02436 -0.02382 2.87301 R6 2.04616 0.00064 -0.00098 0.00485 0.00387 2.05002 R7 2.04863 0.00048 -0.00108 0.00478 0.00370 2.05233 R8 2.94554 -0.00707 -0.00144 -0.01864 -0.02007 2.92547 R9 2.04493 0.00207 -0.00093 0.00831 0.00738 2.05231 R10 2.04681 0.00110 -0.00101 0.00611 0.00510 2.05191 R11 2.87889 -0.00435 0.00127 -0.01855 -0.01728 2.86161 R12 2.02414 0.00303 -0.00009 0.00796 0.00787 2.03201 R13 2.48423 0.00393 0.00311 -0.00333 -0.00022 2.48401 R14 2.02787 0.00127 -0.00024 0.00400 0.00376 2.03163 R15 2.02745 0.00015 -0.00022 0.00110 0.00087 2.02833 A1 2.05249 -0.00344 0.00170 -0.02558 -0.02404 2.02845 A2 2.11811 0.00190 -0.00096 0.01447 0.01334 2.13145 A3 2.11237 0.00157 -0.00073 0.01176 0.01086 2.12323 A4 2.07113 0.00220 0.00073 0.01056 0.01133 2.08246 A5 2.16579 0.00023 -0.00285 0.01035 0.00754 2.17333 A6 2.04605 -0.00242 0.00202 -0.02076 -0.01870 2.02735 A7 1.90885 0.00092 0.00007 0.00400 0.00410 1.91295 A8 1.88402 0.00421 0.00108 0.02067 0.02164 1.90566 A9 1.99254 -0.00600 -0.00332 -0.01502 -0.01830 1.97424 A10 1.87934 -0.00117 0.00127 -0.00764 -0.00637 1.87296 A11 1.88174 0.00314 0.00117 0.01291 0.01418 1.89592 A12 1.91440 -0.00094 -0.00015 -0.01496 -0.01501 1.89939 A13 1.90641 0.00130 0.00017 -0.00461 -0.00448 1.90192 A14 1.90392 -0.00068 0.00027 -0.00684 -0.00653 1.89739 A15 1.97702 -0.00470 -0.00269 -0.01051 -0.01320 1.96382 A16 1.88750 -0.00106 0.00094 -0.00948 -0.00865 1.87885 A17 1.90995 0.00102 0.00003 -0.00075 -0.00081 1.90915 A18 1.87691 0.00425 0.00137 0.03247 0.03385 1.91076 A19 2.04257 -0.00352 0.00210 -0.02521 -0.02314 2.01943 A20 2.15394 0.00296 -0.00242 0.02057 0.01813 2.17208 A21 2.08662 0.00056 0.00032 0.00451 0.00480 2.09142 A22 2.11268 0.00244 -0.00074 0.01670 0.01595 2.12864 A23 2.11534 0.00117 -0.00085 0.00967 0.00882 2.12417 A24 2.05516 -0.00361 0.00159 -0.02637 -0.02478 2.03038 D1 3.10991 0.00103 0.00284 0.02924 0.03216 -3.14112 D2 -0.00921 0.00070 -0.00118 0.02105 0.01979 0.01058 D3 -0.00885 -0.00011 0.00191 -0.00432 -0.00233 -0.01118 D4 -3.12797 -0.00044 -0.00211 -0.01251 -0.01470 3.14052 D5 3.06153 0.00025 0.00481 -0.04652 -0.04172 3.01981 D6 1.02149 -0.00121 0.00260 -0.05113 -0.04868 0.97281 D7 -1.11196 0.00090 0.00419 -0.03713 -0.03294 -1.14490 D8 -0.05788 -0.00014 0.00079 -0.05496 -0.05408 -0.11196 D9 -2.09792 -0.00159 -0.00142 -0.05958 -0.06104 -2.15896 D10 2.05181 0.00052 0.00017 -0.04557 -0.04530 2.00651 D11 1.04074 0.00031 0.00026 -0.01128 -0.01096 1.02979 D12 3.10052 -0.00061 0.00167 -0.02934 -0.02760 3.07292 D13 -1.09291 0.00126 0.00186 0.00023 0.00212 -1.09079 D14 -3.11776 -0.00018 -0.00097 -0.00664 -0.00759 -3.12535 D15 -1.05798 -0.00109 0.00044 -0.02470 -0.02423 -1.08222 D16 1.03177 0.00078 0.00063 0.00487 0.00548 1.03726 D17 -1.07599 -0.00030 0.00117 -0.01657 -0.01546 -1.09145 D18 0.98378 -0.00122 0.00257 -0.03463 -0.03210 0.95168 D19 3.07354 0.00065 0.00276 -0.00506 -0.00239 3.07116 D20 0.57909 0.00101 -0.00225 0.18013 0.17785 0.75694 D21 -2.57316 0.00082 -0.00182 0.16587 0.16410 -2.40906 D22 -1.55259 0.00182 -0.00074 0.19382 0.19307 -1.35952 D23 1.57834 0.00163 -0.00031 0.17956 0.17932 1.75766 D24 2.68422 0.00015 -0.00269 0.18732 0.18455 2.86878 D25 -0.46803 -0.00004 -0.00226 0.17306 0.17080 -0.29722 D26 0.01068 0.00041 -0.00043 0.01790 0.01752 0.02820 D27 -3.13045 0.00038 -0.00045 0.01698 0.01658 -3.11386 D28 3.14136 0.00019 0.00001 0.00313 0.00309 -3.13874 D29 0.00023 0.00016 -0.00001 0.00221 0.00214 0.00238 Item Value Threshold Converged? Maximum Force 0.007074 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.427474 0.001800 NO RMS Displacement 0.092558 0.001200 NO Predicted change in Energy=-1.617817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983373 -0.426185 -0.425303 2 1 0 -2.484918 -1.371467 -0.541773 3 1 0 -4.044643 -0.426758 -0.585550 4 6 0 -2.336449 0.668957 -0.092924 5 1 0 -2.880680 1.590975 0.011777 6 6 0 -0.837636 0.743969 0.150688 7 1 0 -0.542610 1.778785 0.288395 8 1 0 -0.314567 0.372646 -0.725679 9 6 0 -0.381351 -0.068984 1.386607 10 1 0 -0.659443 -1.109501 1.247113 11 1 0 0.701495 -0.023660 1.452994 12 6 0 -0.988210 0.445083 2.675230 13 1 0 -2.033929 0.691845 2.632397 14 6 0 -0.331832 0.573846 3.806800 15 1 0 0.714289 0.339531 3.887751 16 1 0 -0.812868 0.919907 4.701739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074979 0.000000 3 H 1.073300 1.824043 0.000000 4 C 1.314657 2.094478 2.088348 0.000000 5 H 2.066524 3.039590 2.404758 1.075763 0.000000 6 C 2.511018 2.769135 3.492498 1.520333 2.216019 7 H 3.365796 3.792865 4.229945 2.143591 2.361855 8 H 2.801943 2.790372 3.817349 2.139202 2.934809 9 C 3.190788 3.136894 4.175777 2.560465 3.300343 10 H 2.943560 2.569260 3.909523 2.787645 3.708439 11 H 4.155512 3.993608 5.181118 3.478317 4.185227 12 C 3.788547 3.986113 4.553524 3.087159 3.462440 13 H 3.391307 3.812611 3.955936 2.742156 2.897080 14 C 5.093273 5.227821 5.837715 4.385817 4.683309 15 H 5.732491 5.725654 6.576097 5.026062 5.432595 16 H 5.727967 5.961590 6.341396 5.037169 5.169325 6 7 8 9 10 6 C 0.000000 7 H 1.084826 0.000000 8 H 1.086049 1.748592 0.000000 9 C 1.548091 2.155534 2.158992 0.000000 10 H 2.160846 3.045487 2.491507 1.086034 0.000000 11 H 2.157355 2.480503 2.436402 1.085826 1.753167 12 C 2.546629 2.770253 3.467740 1.514297 2.136431 13 H 2.755488 2.983257 3.786129 2.204965 2.655762 14 C 3.694853 3.724981 4.536976 2.504600 3.081069 15 H 4.066655 4.075121 4.726878 2.760984 3.310559 16 H 4.554518 4.504256 5.477651 3.486290 4.009548 11 12 13 14 15 11 H 0.000000 12 C 2.137449 0.000000 13 H 3.063574 1.075293 0.000000 14 C 2.639164 1.314482 2.071299 0.000000 15 H 2.461730 2.092809 3.041832 1.075094 0.000000 16 H 3.706476 2.088765 2.413540 1.073345 1.825274 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 2.352861 -0.685153 0.439363 2 1 0 2.294795 -0.313292 1.446302 3 1 0 3.019128 -1.510681 0.276373 4 6 0 1.640680 -0.169981 -0.538247 5 1 0 1.733873 -0.577766 -1.529354 6 6 0 0.677782 0.996004 -0.381025 7 1 0 0.314258 1.301888 -1.356285 8 1 0 1.208336 1.841950 0.046047 9 6 0 -0.537928 0.663293 0.517829 10 1 0 -0.180749 0.372098 1.501240 11 1 0 -1.138237 1.560092 0.637828 12 6 0 -1.395778 -0.445798 -0.054103 13 1 0 -0.861911 -1.287927 -0.456669 14 6 0 -2.710249 -0.442346 -0.058021 15 1 0 -3.278361 0.382324 0.333124 16 1 0 -3.275338 -1.264801 -0.453385 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248378 1.7892735 1.6629002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6152942763 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.018833 -0.004471 -0.002459 Ang= 2.24 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=4723002. 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) = -231.688480287 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.001314763 -0.001963681 0.000385237 2 1 0.000051409 0.000067081 -0.000755785 3 1 -0.000004792 -0.000261771 -0.000222063 4 6 0.001491976 0.003138280 0.000491244 5 1 -0.000438960 -0.000446057 0.000234976 6 6 0.000066781 0.000822467 -0.001409377 7 1 -0.000245888 -0.000890087 -0.000329511 8 1 0.000046872 0.000088411 0.000649348 9 6 0.000857592 0.001390652 0.002011737 10 1 -0.000778364 0.000540739 -0.000439442 11 1 -0.000552879 -0.001335088 0.000639766 12 6 -0.000220188 -0.001694390 -0.003141570 13 1 -0.000330218 -0.001150112 -0.000056789 14 6 0.001391581 0.001474944 0.001593942 15 1 -0.000246372 -0.000102731 0.000208702 16 1 0.000226213 0.000321342 0.000139585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141570 RMS 0.001067737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571840 RMS 0.000654591 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 Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.62D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 8.4853D-01 1.3997D+00 Trust test= 1.12D+00 RLast= 4.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00238 0.00243 0.01276 0.01314 Eigenvalues --- 0.02681 0.02681 0.02684 0.02842 0.03903 Eigenvalues --- 0.03971 0.05329 0.05408 0.09232 0.09419 Eigenvalues --- 0.12758 0.13332 0.14999 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16281 0.21023 0.21981 Eigenvalues --- 0.22057 0.23942 0.27521 0.28525 0.33018 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.37775 Eigenvalues --- 0.53930 0.54931 RFO step: Lambda=-1.29455391D-03 EMin= 1.62973136D-03 Quartic linear search produced a step of 0.46666. Iteration 1 RMS(Cart)= 0.12790614 RMS(Int)= 0.02429962 Iteration 2 RMS(Cart)= 0.04109974 RMS(Int)= 0.00093296 Iteration 3 RMS(Cart)= 0.00143289 RMS(Int)= 0.00005296 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00005295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03142 0.00005 0.00239 -0.00067 0.00172 2.03314 R2 2.02824 0.00004 0.00073 -0.00016 0.00057 2.02881 R3 2.48434 0.00257 -0.00007 0.00708 0.00700 2.49135 R4 2.03290 -0.00014 0.00205 -0.00122 0.00083 2.03373 R5 2.87301 0.00016 -0.01111 0.00456 -0.00655 2.86646 R6 2.05002 -0.00096 0.00181 -0.00419 -0.00238 2.04764 R7 2.05233 -0.00053 0.00173 -0.00272 -0.00099 2.05135 R8 2.92547 0.00116 -0.00937 0.00791 -0.00146 2.92401 R9 2.05231 -0.00026 0.00344 -0.00230 0.00114 2.05345 R10 2.05191 -0.00057 0.00238 -0.00303 -0.00065 2.05126 R11 2.86161 -0.00179 -0.00807 -0.00506 -0.01312 2.84848 R12 2.03201 0.00006 0.00367 -0.00102 0.00265 2.03466 R13 2.48401 0.00252 -0.00010 0.00697 0.00687 2.49088 R14 2.03163 -0.00020 0.00176 -0.00134 0.00041 2.03205 R15 2.02833 0.00012 0.00041 0.00021 0.00062 2.02895 A1 2.02845 -0.00027 -0.01122 0.00218 -0.00921 2.01924 A2 2.13145 -0.00007 0.00623 -0.00275 0.00331 2.13475 A3 2.12323 0.00034 0.00507 0.00097 0.00587 2.12910 A4 2.08246 -0.00022 0.00529 -0.00401 0.00125 2.08372 A5 2.17333 -0.00065 0.00352 -0.00571 -0.00222 2.17111 A6 2.02735 0.00087 -0.00873 0.00976 0.00101 2.02836 A7 1.91295 0.00012 0.00191 -0.00131 0.00060 1.91355 A8 1.90566 0.00033 0.01010 0.00161 0.01163 1.91729 A9 1.97424 -0.00043 -0.00854 -0.00042 -0.00895 1.96529 A10 1.87296 -0.00010 -0.00297 0.00038 -0.00262 1.87035 A11 1.89592 0.00001 0.00662 -0.00412 0.00252 1.89844 A12 1.89939 0.00008 -0.00700 0.00392 -0.00301 1.89638 A13 1.90192 -0.00013 -0.00209 -0.00349 -0.00566 1.89626 A14 1.89739 0.00078 -0.00305 0.01138 0.00837 1.90577 A15 1.96382 -0.00060 -0.00616 -0.00204 -0.00825 1.95557 A16 1.87885 -0.00019 -0.00404 0.00008 -0.00399 1.87486 A17 1.90915 0.00022 -0.00038 -0.00203 -0.00254 1.90661 A18 1.91076 -0.00005 0.01580 -0.00375 0.01206 1.92283 A19 2.01943 -0.00071 -0.01080 -0.00061 -0.01149 2.00795 A20 2.17208 0.00068 0.00846 0.00063 0.00901 2.18109 A21 2.09142 0.00003 0.00224 0.00057 0.00273 2.09415 A22 2.12864 0.00008 0.00745 -0.00203 0.00542 2.13405 A23 2.12417 0.00020 0.00412 -0.00001 0.00410 2.12827 A24 2.03038 -0.00028 -0.01156 0.00204 -0.00953 2.02086 D1 -3.14112 -0.00060 0.01501 -0.03191 -0.01687 3.12519 D2 0.01058 -0.00070 0.00924 -0.03747 -0.02826 -0.01768 D3 -0.01118 0.00019 -0.00109 0.01079 0.00973 -0.00145 D4 3.14052 0.00009 -0.00686 0.00523 -0.00166 3.13886 D5 3.01981 -0.00017 -0.01947 -0.09154 -0.11100 2.90881 D6 0.97281 -0.00031 -0.02272 -0.09218 -0.11499 0.85782 D7 -1.14490 -0.00036 -0.01537 -0.09804 -0.11338 -1.25828 D8 -0.11196 -0.00026 -0.02524 -0.09687 -0.12207 -0.23403 D9 -2.15896 -0.00040 -0.02849 -0.09751 -0.12605 -2.28502 D10 2.00651 -0.00045 -0.02114 -0.10338 -0.12445 1.88207 D11 1.02979 -0.00007 -0.00511 -0.01740 -0.02245 1.00734 D12 3.07292 0.00006 -0.01288 -0.01288 -0.02571 3.04721 D13 -1.09079 0.00014 0.00099 -0.01105 -0.01005 -1.10084 D14 -3.12535 -0.00019 -0.00354 -0.02229 -0.02581 3.13203 D15 -1.08222 -0.00006 -0.01131 -0.01777 -0.02907 -1.11129 D16 1.03726 0.00002 0.00256 -0.01594 -0.01341 1.02385 D17 -1.09145 -0.00026 -0.00722 -0.02196 -0.02919 -1.12064 D18 0.95168 -0.00013 -0.01498 -0.01743 -0.03245 0.91923 D19 3.07116 -0.00005 -0.00111 -0.01561 -0.01679 3.05437 D20 0.75694 0.00031 0.08300 0.17331 0.25635 1.01329 D21 -2.40906 0.00058 0.07658 0.20145 0.27804 -2.13102 D22 -1.35952 0.00073 0.09010 0.18052 0.27063 -1.08889 D23 1.75766 0.00100 0.08368 0.20865 0.29232 2.04998 D24 2.86878 0.00086 0.08612 0.18380 0.26991 3.13869 D25 -0.29722 0.00114 0.07971 0.21193 0.29160 -0.00563 D26 0.02820 -0.00031 0.00818 -0.02465 -0.01649 0.01171 D27 -3.11386 -0.00041 0.00774 -0.02915 -0.02143 -3.13530 D28 -3.13874 -0.00004 0.00144 0.00455 0.00601 -3.13273 D29 0.00238 -0.00014 0.00100 0.00005 0.00107 0.00345 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.655445 0.001800 NO RMS Displacement 0.160925 0.001200 NO Predicted change in Energy=-1.187007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983399 -0.368314 -0.519468 2 1 0 -2.488135 -1.282823 -0.795012 3 1 0 -4.045696 -0.349521 -0.673713 4 6 0 -2.329020 0.670247 -0.038571 5 1 0 -2.869933 1.567477 0.207605 6 6 0 -0.832025 0.702420 0.204024 7 1 0 -0.512473 1.723797 0.373703 8 1 0 -0.308047 0.345005 -0.676923 9 6 0 -0.407369 -0.160117 1.416416 10 1 0 -0.737320 -1.181757 1.248592 11 1 0 0.676041 -0.175072 1.481720 12 6 0 -0.998871 0.347294 2.706677 13 1 0 -2.074228 0.397089 2.726636 14 6 0 -0.302680 0.713609 3.764299 15 1 0 0.772146 0.686377 3.781787 16 1 0 -0.775714 1.063276 4.662490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075889 0.000000 3 H 1.073602 1.819826 0.000000 4 C 1.318364 2.100477 2.095307 0.000000 5 H 2.070941 3.045525 2.415372 1.076202 0.000000 6 C 2.509645 2.771635 3.493520 1.516865 2.213911 7 H 3.358594 3.782710 4.228403 2.140041 2.368468 8 H 2.773287 2.723334 3.801631 2.144203 2.973229 9 C 3.229074 3.237355 4.200230 2.549359 3.241917 10 H 2.971968 2.692932 3.915766 2.760473 3.631801 11 H 4.175356 4.052484 5.193374 3.472210 4.151359 12 C 3.854666 4.139687 4.603882 3.067569 3.351877 13 H 3.456822 3.923700 4.000810 2.790323 2.889372 14 C 5.167927 5.435924 5.902234 4.309264 4.468775 15 H 5.806658 5.954348 6.643505 4.920632 5.178402 16 H 5.811713 6.182305 6.415905 4.966609 4.948330 6 7 8 9 10 6 C 0.000000 7 H 1.083566 0.000000 8 H 1.085526 1.745472 0.000000 9 C 1.547320 2.155789 2.155709 0.000000 10 H 2.156436 3.042734 2.494571 1.086637 0.000000 11 H 2.162583 2.499194 2.428714 1.085480 1.750815 12 C 2.533224 2.752110 3.453403 1.507353 2.128947 13 H 2.828404 3.120180 3.834882 2.192162 2.542576 14 C 3.599430 3.544099 4.456496 2.507371 3.179639 15 H 3.920971 3.787021 4.600375 2.775390 3.490771 16 H 4.473400 4.347330 5.407769 3.488462 4.086116 11 12 13 14 15 11 H 0.000000 12 C 2.139793 0.000000 13 H 3.072648 1.076695 0.000000 14 C 2.637767 1.318117 2.077333 0.000000 15 H 2.457974 2.099366 3.049406 1.075313 0.000000 16 H 3.709231 2.094668 2.424350 1.073674 1.820319 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 2.442297 -0.568730 0.402137 2 1 0 2.533248 -0.007534 1.315550 3 1 0 3.105040 -1.407546 0.303233 4 6 0 1.584910 -0.240694 -0.544099 5 1 0 1.543981 -0.826558 -1.445930 6 6 0 0.622728 0.928972 -0.460634 7 1 0 0.202125 1.125114 -1.439785 8 1 0 1.156048 1.824015 -0.155945 9 6 0 -0.533332 0.678038 0.536741 10 1 0 -0.109079 0.471983 1.515685 11 1 0 -1.130784 1.580019 0.624770 12 6 0 -1.400835 -0.481122 0.117339 13 1 0 -0.884489 -1.419009 0.003210 14 6 0 -2.698396 -0.412261 -0.104085 15 1 0 -3.249140 0.506388 -0.008887 16 1 0 -3.271177 -1.272091 -0.396301 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4333979 1.7740941 1.6651165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7159838717 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998789 0.048206 -0.008821 -0.004252 Ang= 5.64 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=4723011. 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) = -231.689672057 A.U. after 13 cycles NFock= 13 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 0.000828819 0.001261898 -0.000882127 2 1 0.000670627 0.000726902 0.000511628 3 1 0.000031228 0.000555251 0.000703024 4 6 -0.002112200 -0.000980781 -0.001193432 5 1 -0.000379188 -0.001045760 0.000481722 6 6 0.001135238 0.000880084 -0.002679727 7 1 0.000142791 -0.000178061 0.000357989 8 1 -0.001001256 -0.000582545 -0.000121729 9 6 0.001852924 -0.001799003 0.001886785 10 1 -0.000418519 0.000757665 -0.000584309 11 1 -0.000421313 0.000507923 0.000869729 12 6 0.000693172 0.000441337 0.002581702 13 1 0.000724422 -0.000350310 0.000821042 14 6 -0.000686679 0.000634061 -0.001519803 15 1 -0.000410267 -0.000910535 -0.000798413 16 1 -0.000649799 0.000081874 -0.000434080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679727 RMS 0.001028845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003185030 RMS 0.000814824 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= -1.19D-03 DEPred=-1.19D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 1.4270D+00 2.2304D+00 Trust test= 1.00D+00 RLast= 7.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00106 0.00241 0.00328 0.01277 0.01317 Eigenvalues --- 0.02679 0.02683 0.02696 0.02945 0.03944 Eigenvalues --- 0.04035 0.05341 0.05512 0.09160 0.09363 Eigenvalues --- 0.12730 0.13301 0.15672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16206 0.21167 0.21968 Eigenvalues --- 0.21979 0.23844 0.27521 0.28646 0.32908 Eigenvalues --- 0.36943 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37274 0.37730 Eigenvalues --- 0.53929 0.60379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.23458745D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54086 -0.54086 Iteration 1 RMS(Cart)= 0.15109891 RMS(Int)= 0.06148104 Iteration 2 RMS(Cart)= 0.11477932 RMS(Int)= 0.00587180 Iteration 3 RMS(Cart)= 0.00842448 RMS(Int)= 0.00007543 Iteration 4 RMS(Cart)= 0.00002611 RMS(Int)= 0.00007113 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00044 0.00093 -0.00033 0.00060 2.03374 R2 2.02881 -0.00012 0.00031 -0.00026 0.00005 2.02886 R3 2.49135 -0.00289 0.00379 -0.00280 0.00098 2.49233 R4 2.03373 -0.00057 0.00045 -0.00132 -0.00087 2.03285 R5 2.86646 0.00100 -0.00354 -0.00182 -0.00537 2.86109 R6 2.04764 -0.00007 -0.00129 -0.00083 -0.00212 2.04552 R7 2.05135 -0.00019 -0.00053 -0.00142 -0.00196 2.04939 R8 2.92401 0.00275 -0.00079 0.00619 0.00541 2.92942 R9 2.05345 -0.00050 0.00062 -0.00109 -0.00048 2.05297 R10 2.05126 -0.00038 -0.00035 -0.00160 -0.00195 2.04931 R11 2.84848 0.00065 -0.00710 -0.00110 -0.00820 2.84029 R12 2.03466 -0.00072 0.00143 -0.00043 0.00101 2.03567 R13 2.49088 -0.00319 0.00372 -0.00368 0.00004 2.49092 R14 2.03205 -0.00040 0.00022 -0.00081 -0.00059 2.03146 R15 2.02895 -0.00005 0.00034 -0.00022 0.00011 2.02906 A1 2.01924 0.00120 -0.00498 0.00605 0.00094 2.02018 A2 2.13475 -0.00086 0.00179 -0.00520 -0.00355 2.13120 A3 2.12910 -0.00034 0.00317 -0.00038 0.00266 2.13176 A4 2.08372 -0.00027 0.00068 0.00128 0.00175 2.08546 A5 2.17111 -0.00076 -0.00120 -0.00766 -0.00908 2.16204 A6 2.02836 0.00103 0.00055 0.00635 0.00669 2.03504 A7 1.91355 0.00033 0.00033 0.00310 0.00332 1.91687 A8 1.91729 -0.00080 0.00629 0.00065 0.00692 1.92421 A9 1.96529 0.00031 -0.00484 -0.01158 -0.01644 1.94885 A10 1.87035 0.00038 -0.00142 0.00910 0.00765 1.87800 A11 1.89844 -0.00087 0.00136 -0.00493 -0.00361 1.89483 A12 1.89638 0.00066 -0.00163 0.00464 0.00305 1.89943 A13 1.89626 -0.00064 -0.00306 -0.00724 -0.01036 1.88590 A14 1.90577 0.00032 0.00453 0.00136 0.00595 1.91172 A15 1.95557 0.00035 -0.00446 -0.00885 -0.01336 1.94221 A16 1.87486 0.00042 -0.00216 0.00852 0.00636 1.88122 A17 1.90661 0.00035 -0.00137 0.00540 0.00383 1.91044 A18 1.92283 -0.00080 0.00652 0.00143 0.00796 1.93079 A19 2.00795 0.00103 -0.00621 0.00406 -0.00228 2.00567 A20 2.18109 -0.00069 0.00487 -0.00217 0.00258 2.18367 A21 2.09415 -0.00034 0.00148 -0.00186 -0.00051 2.09364 A22 2.13405 -0.00092 0.00293 -0.00457 -0.00168 2.13237 A23 2.12827 -0.00030 0.00222 -0.00114 0.00105 2.12931 A24 2.02086 0.00123 -0.00515 0.00579 0.00060 2.02146 D1 3.12519 0.00018 -0.00913 0.03115 0.02200 -3.13600 D2 -0.01768 0.00004 -0.01529 -0.00133 -0.01659 -0.03428 D3 -0.00145 -0.00031 0.00526 -0.00877 -0.00353 -0.00498 D4 3.13886 -0.00046 -0.00090 -0.04125 -0.04212 3.09674 D5 2.90881 -0.00014 -0.06004 -0.27936 -0.33936 2.56945 D6 0.85782 -0.00032 -0.06219 -0.29265 -0.35487 0.50296 D7 -1.25828 -0.00081 -0.06132 -0.29122 -0.35251 -1.61079 D8 -0.23403 -0.00028 -0.06602 -0.31091 -0.37693 -0.61096 D9 -2.28502 -0.00047 -0.06818 -0.32421 -0.39244 -2.67745 D10 1.88207 -0.00095 -0.06731 -0.32277 -0.39008 1.49199 D11 1.00734 -0.00011 -0.01214 0.03450 0.02240 1.02974 D12 3.04721 0.00022 -0.01391 0.04137 0.02744 3.07464 D13 -1.10084 -0.00034 -0.00544 0.03822 0.03271 -1.06813 D14 3.13203 -0.00009 -0.01396 0.02737 0.01349 -3.13766 D15 -1.11129 0.00023 -0.01572 0.03424 0.01853 -1.09276 D16 1.02385 -0.00032 -0.00725 0.03109 0.02381 1.04766 D17 -1.12064 0.00024 -0.01579 0.03803 0.02229 -1.09834 D18 0.91923 0.00057 -0.01755 0.04490 0.02733 0.94656 D19 3.05437 0.00001 -0.00908 0.04175 0.03261 3.08698 D20 1.01329 0.00003 0.13865 0.14958 0.28826 1.30155 D21 -2.13102 0.00016 0.15038 0.16264 0.31301 -1.81802 D22 -1.08889 0.00037 0.14637 0.16072 0.30714 -0.78175 D23 2.04998 0.00050 0.15810 0.17378 0.33188 2.38186 D24 3.13869 0.00011 0.14598 0.14628 0.29226 -2.85224 D25 -0.00563 0.00025 0.15771 0.15934 0.31701 0.31138 D26 0.01171 -0.00058 -0.00892 -0.03327 -0.04222 -0.03051 D27 -3.13530 -0.00025 -0.01159 -0.01518 -0.02680 3.12109 D28 -3.13273 -0.00044 0.00325 -0.01960 -0.01632 3.13413 D29 0.00345 -0.00011 0.00058 -0.00151 -0.00090 0.00255 Item Value Threshold Converged? Maximum Force 0.003185 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.918727 0.001800 NO RMS Displacement 0.260411 0.001200 NO Predicted change in Energy=-8.260273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983404 -0.224961 -0.693330 2 1 0 -2.481789 -0.973984 -1.281181 3 1 0 -4.054024 -0.209900 -0.772229 4 6 0 -2.325239 0.613380 0.083497 5 1 0 -2.869850 1.342476 0.657113 6 6 0 -0.822605 0.590833 0.267489 7 1 0 -0.456929 1.597271 0.425749 8 1 0 -0.341116 0.203309 -0.623639 9 6 0 -0.407630 -0.281441 1.479922 10 1 0 -0.774994 -1.289733 1.310733 11 1 0 0.674163 -0.328632 1.539306 12 6 0 -0.985322 0.253731 2.760125 13 1 0 -2.039170 0.074026 2.892517 14 6 0 -0.311270 0.920874 3.675583 15 1 0 0.742084 1.114578 3.583107 16 1 0 -0.779628 1.297161 4.565501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 H 1.073628 1.820653 0.000000 4 C 1.318885 2.099185 2.097320 0.000000 5 H 2.072064 3.045252 2.419743 1.075740 0.000000 6 C 2.501549 2.756796 3.487729 1.514024 2.215397 7 H 3.309976 3.691209 4.200013 2.139102 2.437342 8 H 2.677678 2.529992 3.738784 2.145913 3.054918 9 C 3.370583 3.522136 4.286431 2.535337 3.062131 10 H 3.166558 3.119434 4.031973 2.744305 3.426976 11 H 4.286398 4.281549 5.264317 3.464560 4.016328 12 C 4.018437 4.480944 4.702065 3.014808 3.026462 13 H 3.720118 4.325967 4.191732 2.874602 2.701116 14 C 5.247918 5.733337 5.921983 4.129614 3.979352 15 H 5.827653 6.198125 6.612552 4.680485 4.653971 16 H 5.901592 6.499165 6.440828 4.790076 4.432446 6 7 8 9 10 6 C 0.000000 7 H 1.082443 0.000000 8 H 1.084489 1.748645 0.000000 9 C 1.550180 2.154824 2.159717 0.000000 10 H 2.151082 3.036306 2.481778 1.086386 0.000000 11 H 2.168697 2.495692 2.447873 1.084449 1.753858 12 C 2.520585 2.744742 3.444910 1.503016 2.127735 13 H 2.939029 3.302833 3.906848 2.187168 2.441315 14 C 3.462008 3.322672 4.358797 2.505149 3.270220 15 H 3.703496 3.411676 4.438519 2.773824 3.639494 16 H 4.355875 4.163141 5.321276 3.485852 4.157590 11 12 13 14 15 11 H 0.000000 12 C 2.140896 0.000000 13 H 3.058675 1.077228 0.000000 14 C 2.663836 1.318138 2.077494 0.000000 15 H 2.502917 2.098162 3.048776 1.075001 0.000000 16 H 3.730223 2.095337 2.425156 1.073734 1.820451 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 2.583441 -0.434803 0.280265 2 1 0 2.936362 0.420372 0.830124 3 1 0 3.183026 -1.321660 0.361873 4 6 0 1.478299 -0.398704 -0.438632 5 1 0 1.161666 -1.280258 -0.967617 6 6 0 0.574217 0.811823 -0.536242 7 1 0 0.122370 0.854346 -1.518948 8 1 0 1.148820 1.721410 -0.399857 9 6 0 -0.555098 0.769596 0.524853 10 1 0 -0.092803 0.731127 1.507217 11 1 0 -1.139268 1.681555 0.469135 12 6 0 -1.434584 -0.434805 0.337821 13 1 0 -0.998409 -1.368413 0.651745 14 6 0 -2.643602 -0.416657 -0.186995 15 1 0 -3.115578 0.494995 -0.505988 16 1 0 -3.222223 -1.312171 -0.314107 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8012028 1.7667574 1.6577708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9234199469 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996257 0.085927 -0.009406 -0.000756 Ang= 9.92 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=4723149. 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) = -231.690756246 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.000798885 0.000583903 0.001016562 2 1 0.000530267 0.001212270 0.000338228 3 1 0.000063779 0.001031320 0.000102913 4 6 -0.001297880 -0.003905697 -0.002714871 5 1 0.000738680 -0.000093536 0.000112522 6 6 -0.000256377 0.001160004 -0.002439332 7 1 0.000632116 0.001131033 0.000441674 8 1 -0.001436901 -0.000720630 -0.000620592 9 6 0.000742452 -0.003029175 -0.000753225 10 1 0.000741715 0.000640162 -0.000084724 11 1 0.000122688 0.001432769 0.000427526 12 6 -0.000989660 0.001400374 0.005107785 13 1 0.001007966 0.001279130 0.001121396 14 6 -0.000751207 -0.001536219 -0.000671477 15 1 -0.000020693 -0.000460979 -0.000922711 16 1 -0.000625831 -0.000124730 -0.000461672 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107785 RMS 0.001396044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004283374 RMS 0.001218752 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.08D-03 DEPred=-8.26D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.18D+00 DXNew= 2.4000D+00 3.5462D+00 Trust test= 1.31D+00 RLast= 1.18D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00244 0.00386 0.01282 0.01355 Eigenvalues --- 0.02680 0.02683 0.02721 0.03050 0.04086 Eigenvalues --- 0.04184 0.05405 0.05535 0.09005 0.09212 Eigenvalues --- 0.12664 0.13138 0.15407 0.15996 0.16000 Eigenvalues --- 0.16004 0.16019 0.16482 0.21162 0.21959 Eigenvalues --- 0.22339 0.24489 0.27658 0.29831 0.32666 Eigenvalues --- 0.36931 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37490 0.37696 Eigenvalues --- 0.53936 0.58828 RFO step: Lambda=-7.85813438D-04 EMin= 6.40491435D-04 Quartic linear search produced a step of 0.10302. Iteration 1 RMS(Cart)= 0.10834368 RMS(Int)= 0.00608896 Iteration 2 RMS(Cart)= 0.00896014 RMS(Int)= 0.00004027 Iteration 3 RMS(Cart)= 0.00003898 RMS(Int)= 0.00002520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03374 -0.00078 0.00006 -0.00157 -0.00151 2.03223 R2 2.02886 -0.00006 0.00001 -0.00026 -0.00025 2.02861 R3 2.49233 -0.00335 0.00010 -0.00024 -0.00014 2.49219 R4 2.03285 -0.00038 -0.00009 -0.00094 -0.00103 2.03183 R5 2.86109 -0.00071 -0.00055 -0.00447 -0.00503 2.85607 R6 2.04552 0.00133 -0.00022 0.00179 0.00158 2.04710 R7 2.04939 0.00013 -0.00020 -0.00126 -0.00146 2.04793 R8 2.92942 0.00323 0.00056 0.00637 0.00693 2.93634 R9 2.05297 -0.00083 -0.00005 -0.00281 -0.00286 2.05011 R10 2.04931 0.00008 -0.00020 -0.00109 -0.00130 2.04802 R11 2.84029 0.00428 -0.00084 0.01288 0.01204 2.85232 R12 2.03567 -0.00106 0.00010 -0.00177 -0.00167 2.03399 R13 2.49092 -0.00322 0.00000 -0.00007 -0.00006 2.49086 R14 2.03146 -0.00002 -0.00006 -0.00009 -0.00015 2.03131 R15 2.02906 -0.00015 0.00001 -0.00061 -0.00059 2.02847 A1 2.02018 0.00123 0.00010 0.00705 0.00706 2.02724 A2 2.13120 -0.00074 -0.00037 -0.00447 -0.00492 2.12628 A3 2.13176 -0.00049 0.00027 -0.00236 -0.00217 2.12958 A4 2.08546 0.00017 0.00018 0.00464 0.00476 2.09023 A5 2.16204 0.00101 -0.00093 -0.00029 -0.00128 2.16075 A6 2.03504 -0.00117 0.00069 -0.00371 -0.00308 2.03197 A7 1.91687 0.00015 0.00034 0.00369 0.00402 1.92089 A8 1.92421 -0.00173 0.00071 -0.00867 -0.00797 1.91624 A9 1.94885 0.00152 -0.00169 -0.00351 -0.00522 1.94363 A10 1.87800 0.00057 0.00079 0.00744 0.00823 1.88623 A11 1.89483 -0.00112 -0.00037 -0.00134 -0.00172 1.89312 A12 1.89943 0.00058 0.00031 0.00291 0.00319 1.90263 A13 1.88590 -0.00088 -0.00107 0.00029 -0.00082 1.88509 A14 1.91172 -0.00103 0.00061 -0.00871 -0.00810 1.90362 A15 1.94221 0.00309 -0.00138 0.00587 0.00447 1.94668 A16 1.88122 0.00070 0.00066 0.00344 0.00410 1.88533 A17 1.91044 -0.00027 0.00039 0.00676 0.00713 1.91757 A18 1.93079 -0.00166 0.00082 -0.00749 -0.00667 1.92412 A19 2.00567 0.00252 -0.00023 0.01346 0.01321 2.01888 A20 2.18367 -0.00175 0.00027 -0.00880 -0.00854 2.17513 A21 2.09364 -0.00077 -0.00005 -0.00468 -0.00475 2.08889 A22 2.13237 -0.00090 -0.00017 -0.00455 -0.00474 2.12764 A23 2.12931 -0.00029 0.00011 -0.00190 -0.00180 2.12751 A24 2.02146 0.00119 0.00006 0.00651 0.00657 2.02803 D1 -3.13600 -0.00073 0.00227 -0.02223 -0.01999 3.12720 D2 -0.03428 -0.00023 -0.00171 -0.00270 -0.00439 -0.03867 D3 -0.00498 0.00026 -0.00036 0.00496 0.00458 -0.00040 D4 3.09674 0.00076 -0.00434 0.02449 0.02017 3.11691 D5 2.56945 -0.00071 -0.03496 -0.16355 -0.19849 2.37096 D6 0.50296 -0.00045 -0.03656 -0.16966 -0.20619 0.29677 D7 -1.61079 -0.00102 -0.03632 -0.16504 -0.20136 -1.81215 D8 -0.61096 -0.00019 -0.03883 -0.14436 -0.18321 -0.79417 D9 -2.67745 0.00007 -0.04043 -0.15048 -0.19091 -2.86836 D10 1.49199 -0.00050 -0.04019 -0.14586 -0.18608 1.30591 D11 1.02974 -0.00001 0.00231 0.00115 0.00345 1.03319 D12 3.07464 -0.00023 0.00283 0.00065 0.00347 3.07811 D13 -1.06813 -0.00097 0.00337 -0.01090 -0.00754 -1.07567 D14 -3.13766 0.00040 0.00139 0.00263 0.00403 -3.13363 D15 -1.09276 0.00017 0.00191 0.00213 0.00404 -1.08871 D16 1.04766 -0.00057 0.00245 -0.00942 -0.00697 1.04069 D17 -1.09834 0.00078 0.00230 0.01235 0.01465 -1.08369 D18 0.94656 0.00055 0.00282 0.01185 0.01467 0.96123 D19 3.08698 -0.00018 0.00336 0.00030 0.00366 3.09063 D20 1.30155 0.00003 0.02970 -0.00726 0.02244 1.32400 D21 -1.81802 0.00003 0.03225 -0.00604 0.02622 -1.79179 D22 -0.78175 -0.00063 0.03164 -0.01564 0.01598 -0.76578 D23 2.38186 -0.00063 0.03419 -0.01443 0.01976 2.40162 D24 -2.85224 -0.00032 0.03011 -0.01953 0.01058 -2.84166 D25 0.31138 -0.00031 0.03266 -0.01831 0.01436 0.32574 D26 -0.03051 0.00006 -0.00435 -0.00047 -0.00481 -0.03532 D27 3.12109 -0.00018 -0.00276 -0.00815 -0.01090 3.11019 D28 3.13413 0.00002 -0.00168 0.00059 -0.00110 3.13304 D29 0.00255 -0.00022 -0.00009 -0.00708 -0.00718 -0.00464 Item Value Threshold Converged? Maximum Force 0.004283 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.411869 0.001800 NO RMS Displacement 0.108123 0.001200 NO Predicted change in Energy=-4.943215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984605 -0.171777 -0.787313 2 1 0 -2.461671 -0.785255 -1.499133 3 1 0 -4.055196 -0.163833 -0.865825 4 6 0 -2.344715 0.541048 0.119154 5 1 0 -2.900406 1.153402 0.806380 6 6 0 -0.842554 0.536483 0.285629 7 1 0 -0.480225 1.548868 0.417097 8 1 0 -0.376229 0.125098 -0.601922 9 6 0 -0.412388 -0.304372 1.519467 10 1 0 -0.771747 -1.317946 1.376371 11 1 0 0.669892 -0.335872 1.566583 12 6 0 -0.974604 0.263232 2.800086 13 1 0 -2.019956 0.074990 2.974207 14 6 0 -0.285800 0.974996 3.669764 15 1 0 0.761176 1.178063 3.535375 16 1 0 -0.737696 1.381864 4.554341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075408 0.000000 3 H 1.073496 1.823888 0.000000 4 C 1.318810 2.095617 2.095898 0.000000 5 H 2.074379 3.044055 2.421759 1.075198 0.000000 6 C 2.498243 2.748437 3.483872 1.511365 2.210550 7 H 3.268507 3.611951 4.166492 2.140279 2.482985 8 H 2.631754 2.445976 3.699720 2.137265 3.067930 9 C 3.457616 3.680048 4.356538 2.531698 2.970493 10 H 3.300299 3.377592 4.140104 2.740562 3.311140 11 H 4.350069 4.405365 5.317205 3.457151 3.942446 12 C 4.135065 4.668401 4.807425 3.023537 2.911353 13 H 3.891076 4.576670 4.352595 2.911015 2.576362 14 C 5.335182 5.877958 6.006400 4.127259 3.881618 15 H 5.876952 6.291870 6.660983 4.660784 4.566750 16 H 5.999639 6.656804 6.540121 4.791697 4.333211 6 7 8 9 10 6 C 0.000000 7 H 1.083277 0.000000 8 H 1.083717 1.753948 0.000000 9 C 1.553846 2.157387 2.164727 0.000000 10 H 2.152590 3.037074 2.480414 1.084873 0.000000 11 H 2.165488 2.489244 2.451382 1.083763 1.754700 12 C 2.532705 2.752437 3.456991 1.509385 2.137344 13 H 2.971146 3.328950 3.936121 2.201013 2.459955 14 C 3.457548 3.308621 4.356352 2.505310 3.279234 15 H 3.680275 3.376719 4.418104 2.763829 3.638848 16 H 4.352880 4.148611 5.319508 3.487073 4.170088 11 12 13 14 15 11 H 0.000000 12 C 2.141220 0.000000 13 H 3.063576 1.076343 0.000000 14 C 2.656142 1.318104 2.073911 0.000000 15 H 2.485251 2.095352 3.044073 1.074922 0.000000 16 H 3.722717 2.094010 2.418457 1.073419 1.823855 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 2.658953 -0.399479 0.213995 2 1 0 3.093720 0.521369 0.559711 3 1 0 3.256510 -1.282103 0.341644 4 6 0 1.466592 -0.437662 -0.348213 5 1 0 1.069322 -1.375042 -0.693966 6 6 0 0.578976 0.773430 -0.520307 7 1 0 0.147687 0.779799 -1.514006 8 1 0 1.164785 1.677496 -0.402257 9 6 0 -0.576987 0.780084 0.518029 10 1 0 -0.137040 0.781861 1.509691 11 1 0 -1.150200 1.692741 0.403898 12 6 0 -1.473577 -0.423394 0.356752 13 1 0 -1.078231 -1.352674 0.729114 14 6 0 -2.658532 -0.402624 -0.220180 15 1 0 -3.090778 0.506313 -0.597611 16 1 0 -3.248333 -1.291889 -0.336669 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2268590 1.7269274 1.6167394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4084349737 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017554 -0.000168 0.000824 Ang= 2.01 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=4723063. 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) = -231.691277167 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.000727931 0.002363448 0.001071499 2 1 -0.000046720 -0.000011637 0.000636170 3 1 -0.000016388 0.000094565 0.000289455 4 6 -0.000643606 -0.002672957 -0.004439634 5 1 0.000243118 -0.000084446 0.000247827 6 6 -0.001738060 -0.000139769 0.000676472 7 1 0.000380989 0.000935047 0.000154526 8 1 -0.000178027 -0.000371497 -0.000517132 9 6 -0.000132949 -0.000394953 -0.000190374 10 1 0.000420065 -0.000145162 0.000332355 11 1 0.000508352 0.000620175 0.000736555 12 6 0.000976008 0.001122165 0.002265321 13 1 0.000545202 0.000532530 0.000266572 14 6 -0.000887274 -0.001540795 -0.001330722 15 1 -0.000050494 -0.000051891 -0.000266655 16 1 -0.000108144 -0.000254821 0.000067763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439634 RMS 0.001069734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165348 RMS 0.000900036 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 Update second derivatives using D2CorX and points 5 6 DE= -5.21D-04 DEPred=-4.94D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 4.0363D+00 1.4449D+00 Trust test= 1.05D+00 RLast= 4.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00237 0.00302 0.01266 0.01363 Eigenvalues --- 0.02677 0.02684 0.02721 0.03310 0.03836 Eigenvalues --- 0.04132 0.05412 0.05590 0.08960 0.09291 Eigenvalues --- 0.12638 0.12930 0.14393 0.15959 0.16000 Eigenvalues --- 0.16001 0.16007 0.16343 0.20339 0.21748 Eigenvalues --- 0.22225 0.23735 0.27732 0.28313 0.32459 Eigenvalues --- 0.36969 0.37047 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37244 0.37577 Eigenvalues --- 0.53911 0.54754 RFO step: Lambda=-4.18697836D-04 EMin= 1.11993318D-03 Quartic linear search produced a step of 0.27579. Iteration 1 RMS(Cart)= 0.06260005 RMS(Int)= 0.00100338 Iteration 2 RMS(Cart)= 0.00179148 RMS(Int)= 0.00004350 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 -0.00044 -0.00042 -0.00168 -0.00210 2.03013 R2 2.02861 0.00000 -0.00007 -0.00016 -0.00023 2.02839 R3 2.49219 -0.00302 -0.00004 -0.00531 -0.00535 2.48684 R4 2.03183 -0.00002 -0.00028 -0.00010 -0.00039 2.03144 R5 2.85607 -0.00002 -0.00139 0.00000 -0.00138 2.85468 R6 2.04710 0.00102 0.00043 0.00333 0.00376 2.05086 R7 2.04793 0.00049 -0.00040 0.00113 0.00073 2.04866 R8 2.93634 0.00191 0.00191 0.00641 0.00832 2.94466 R9 2.05011 -0.00005 -0.00079 -0.00079 -0.00158 2.04853 R10 2.04802 0.00052 -0.00036 0.00136 0.00100 2.04902 R11 2.85232 0.00060 0.00332 0.00532 0.00864 2.86096 R12 2.03399 -0.00058 -0.00046 -0.00209 -0.00255 2.03144 R13 2.49086 -0.00255 -0.00002 -0.00409 -0.00411 2.48675 R14 2.03131 -0.00003 -0.00004 -0.00010 -0.00014 2.03117 R15 2.02847 0.00000 -0.00016 -0.00021 -0.00038 2.02809 A1 2.02724 0.00033 0.00195 0.00416 0.00604 2.03329 A2 2.12628 -0.00009 -0.00136 -0.00109 -0.00251 2.12377 A3 2.12958 -0.00024 -0.00060 -0.00280 -0.00346 2.12612 A4 2.09023 -0.00065 0.00131 -0.00196 -0.00066 2.08956 A5 2.16075 0.00190 -0.00035 0.00977 0.00940 2.17015 A6 2.03197 -0.00124 -0.00085 -0.00777 -0.00864 2.02333 A7 1.92089 -0.00072 0.00111 -0.00139 -0.00032 1.92057 A8 1.91624 -0.00134 -0.00220 -0.01024 -0.01242 1.90382 A9 1.94363 0.00317 -0.00144 0.01760 0.01616 1.95978 A10 1.88623 0.00050 0.00227 0.00020 0.00245 1.88868 A11 1.89312 -0.00105 -0.00047 -0.00281 -0.00331 1.88980 A12 1.90263 -0.00062 0.00088 -0.00377 -0.00285 1.89978 A13 1.88509 -0.00040 -0.00022 0.00620 0.00585 1.89094 A14 1.90362 -0.00037 -0.00223 -0.00504 -0.00720 1.89641 A15 1.94668 0.00242 0.00123 0.01388 0.01504 1.96172 A16 1.88533 0.00035 0.00113 -0.00003 0.00112 1.88645 A17 1.91757 -0.00052 0.00197 0.00200 0.00380 1.92137 A18 1.92412 -0.00152 -0.00184 -0.01699 -0.01879 1.90533 A19 2.01888 0.00092 0.00364 0.00927 0.01283 2.03171 A20 2.17513 -0.00076 -0.00236 -0.00698 -0.00942 2.16571 A21 2.08889 -0.00015 -0.00131 -0.00175 -0.00313 2.08576 A22 2.12764 -0.00022 -0.00131 -0.00222 -0.00353 2.12411 A23 2.12751 -0.00007 -0.00050 -0.00143 -0.00193 2.12558 A24 2.02803 0.00029 0.00181 0.00364 0.00545 2.03348 D1 3.12720 0.00029 -0.00551 0.02039 0.01487 -3.14112 D2 -0.03867 0.00042 -0.00121 0.02177 0.02058 -0.01809 D3 -0.00040 -0.00016 0.00126 -0.00372 -0.00247 -0.00287 D4 3.11691 -0.00003 0.00556 -0.00233 0.00324 3.12015 D5 2.37096 -0.00052 -0.05474 0.00307 -0.05167 2.31929 D6 0.29677 0.00013 -0.05687 0.00997 -0.04691 0.24986 D7 -1.81215 -0.00026 -0.05553 0.01008 -0.04542 -1.85757 D8 -0.79417 -0.00038 -0.05053 0.00447 -0.04607 -0.84023 D9 -2.86836 0.00027 -0.05265 0.01138 -0.04130 -2.90966 D10 1.30591 -0.00012 -0.05132 0.01149 -0.03981 1.26610 D11 1.03319 -0.00002 0.00095 -0.01546 -0.01447 1.01872 D12 3.07811 -0.00002 0.00096 -0.01478 -0.01383 3.06429 D13 -1.07567 -0.00060 -0.00208 -0.03051 -0.03263 -1.10830 D14 -3.13363 0.00038 0.00111 -0.00799 -0.00684 -3.14048 D15 -1.08871 0.00038 0.00112 -0.00731 -0.00620 -1.09491 D16 1.04069 -0.00020 -0.00192 -0.02305 -0.02500 1.01569 D17 -1.08369 0.00005 0.00404 -0.01143 -0.00735 -1.09104 D18 0.96123 0.00004 0.00405 -0.01074 -0.00670 0.95453 D19 3.09063 -0.00053 0.00101 -0.02648 -0.02551 3.06513 D20 1.32400 0.00009 0.00619 -0.06798 -0.06170 1.26229 D21 -1.79179 -0.00012 0.00723 -0.09262 -0.08537 -1.87717 D22 -0.76578 -0.00062 0.00441 -0.08597 -0.08155 -0.84733 D23 2.40162 -0.00083 0.00545 -0.11061 -0.10522 2.29639 D24 -2.84166 0.00021 0.00292 -0.07670 -0.07376 -2.91542 D25 0.32574 0.00000 0.00396 -0.10134 -0.09743 0.22830 D26 -0.03532 0.00021 -0.00133 0.02024 0.01886 -0.01647 D27 3.11019 0.00031 -0.00301 0.02368 0.02062 3.13081 D28 3.13304 -0.00003 -0.00030 -0.00547 -0.00572 3.12732 D29 -0.00464 0.00007 -0.00198 -0.00202 -0.00395 -0.00859 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.196945 0.001800 NO RMS Displacement 0.061896 0.001200 NO Predicted change in Energy=-2.506463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986585 -0.183281 -0.846629 2 1 0 -2.443509 -0.779250 -1.556561 3 1 0 -4.056096 -0.186235 -0.937574 4 6 0 -2.371600 0.510529 0.087302 5 1 0 -2.946394 1.095997 0.781888 6 6 0 -0.874000 0.534910 0.283796 7 1 0 -0.530864 1.557835 0.400807 8 1 0 -0.394616 0.114919 -0.593174 9 6 0 -0.429211 -0.276218 1.537740 10 1 0 -0.770474 -1.298542 1.421423 11 1 0 0.654279 -0.285599 1.578379 12 6 0 -0.969866 0.309128 2.825033 13 1 0 -2.021757 0.179209 3.004632 14 6 0 -0.236265 0.952585 3.707907 15 1 0 0.820653 1.091497 3.570349 16 1 0 -0.660419 1.361506 4.604946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074297 0.000000 3 H 1.073376 1.826266 0.000000 4 C 1.315980 2.090690 2.091262 0.000000 5 H 2.071288 3.039373 2.414975 1.074994 0.000000 6 C 2.501334 2.752688 3.483896 1.510632 2.204026 7 H 3.258550 3.598815 4.154553 2.140898 2.488635 8 H 2.621348 2.434259 3.689952 2.127914 3.060209 9 C 3.497715 3.726277 4.391989 2.548650 2.964877 10 H 3.361400 3.455011 4.194926 2.759750 3.298098 11 H 4.375730 4.434843 5.341116 3.465988 3.938026 12 C 4.217904 4.749164 4.891565 3.082303 2.949621 13 H 3.986790 4.679851 4.451188 2.956853 2.576052 14 C 5.440427 5.965384 6.121153 4.226565 3.990859 15 H 5.969071 6.359219 6.762888 4.760213 4.686810 16 H 6.125119 6.762131 6.681740 4.905243 4.462281 6 7 8 9 10 6 C 0.000000 7 H 1.085269 0.000000 8 H 1.084103 1.757432 0.000000 9 C 1.558250 2.160254 2.166790 0.000000 10 H 2.160199 3.042689 2.489527 1.084037 0.000000 11 H 2.164443 2.487867 2.444634 1.084292 1.755166 12 C 2.553048 2.762039 3.471710 1.513956 2.143474 13 H 2.974360 3.302011 3.949168 2.212553 2.501201 14 C 3.507947 3.374911 4.384753 2.501362 3.252838 15 H 3.739394 3.477077 4.445842 2.750329 3.586343 16 H 4.404681 4.210714 5.352110 3.484731 4.150034 11 12 13 14 15 11 H 0.000000 12 C 2.132063 0.000000 13 H 3.067802 1.074993 0.000000 14 C 2.619362 1.315931 2.068982 0.000000 15 H 2.427348 2.091305 3.038355 1.074847 0.000000 16 H 3.688020 2.090777 2.410824 1.073220 1.826710 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 2.709863 -0.373096 0.209644 2 1 0 3.130839 0.556070 0.546607 3 1 0 3.318553 -1.248205 0.335407 4 6 0 1.509226 -0.434138 -0.325657 5 1 0 1.118572 -1.381050 -0.651781 6 6 0 0.594832 0.754825 -0.505274 7 1 0 0.184635 0.760091 -1.510022 8 1 0 1.166607 1.665587 -0.367929 9 6 0 -0.590323 0.747044 0.506403 10 1 0 -0.181733 0.742927 1.510481 11 1 0 -1.161116 1.660091 0.379009 12 6 0 -1.506201 -0.442820 0.312871 13 1 0 -1.120930 -1.397875 0.621165 14 6 0 -2.714988 -0.367057 -0.201685 15 1 0 -3.140036 0.570930 -0.509598 16 1 0 -3.329846 -1.237108 -0.331156 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7476058 1.6675895 1.5656779 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 216.5280286589 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005102 0.001140 -0.000078 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=4722889. 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) = -231.691461870 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000244710 -0.000115034 0.000458770 2 1 -0.000166683 -0.000053702 -0.000668468 3 1 0.000038317 -0.000079599 -0.000331290 4 6 0.000883249 0.000267774 0.001222463 5 1 -0.000571000 0.000293025 0.000157185 6 6 -0.000721620 -0.000991830 0.000824301 7 1 -0.000112969 -0.000288018 -0.000306169 8 1 0.001049650 0.000048842 0.000102506 9 6 -0.000903095 0.002570454 0.000379989 10 1 -0.000322224 -0.000471384 0.000173161 11 1 0.000223828 -0.000279928 -0.000200458 12 6 0.001042025 -0.001620444 -0.001784196 13 1 -0.000604126 0.000075393 -0.000749823 14 6 0.000185696 0.000103658 0.000158966 15 1 -0.000061324 0.000305922 0.000371418 16 1 0.000284987 0.000234870 0.000191646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570454 RMS 0.000700420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191477 RMS 0.000510042 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 6 7 DE= -1.85D-04 DEPred=-2.51D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 4.0363D+00 7.4931D-01 Trust test= 7.37D-01 RLast= 2.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00218 0.00266 0.01305 0.01369 Eigenvalues --- 0.02682 0.02687 0.02724 0.03455 0.03994 Eigenvalues --- 0.04291 0.05403 0.05546 0.09134 0.09425 Eigenvalues --- 0.12779 0.13226 0.15602 0.15990 0.16000 Eigenvalues --- 0.16007 0.16066 0.16440 0.21355 0.21599 Eigenvalues --- 0.22214 0.23838 0.27700 0.30022 0.32795 Eigenvalues --- 0.36893 0.37148 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37241 0.37425 0.37696 Eigenvalues --- 0.53850 0.56261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.86411249D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82348 0.17652 Iteration 1 RMS(Cart)= 0.03375971 RMS(Int)= 0.00065467 Iteration 2 RMS(Cart)= 0.00097491 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 0.00039 0.00037 0.00035 0.00072 2.03085 R2 2.02839 -0.00001 0.00004 -0.00003 0.00001 2.02839 R3 2.48684 0.00069 0.00094 -0.00046 0.00049 2.48733 R4 2.03144 0.00057 0.00007 0.00126 0.00133 2.03277 R5 2.85468 -0.00005 0.00024 -0.00122 -0.00097 2.85371 R6 2.05086 -0.00034 -0.00066 0.00036 -0.00031 2.05055 R7 2.04866 0.00036 -0.00013 0.00109 0.00096 2.04961 R8 2.94466 -0.00170 -0.00147 -0.00214 -0.00361 2.94105 R9 2.04853 0.00053 0.00028 0.00093 0.00121 2.04974 R10 2.04902 0.00022 -0.00018 0.00091 0.00074 2.04975 R11 2.86096 -0.00219 -0.00152 -0.00584 -0.00737 2.85359 R12 2.03144 0.00046 0.00045 0.00046 0.00091 2.03235 R13 2.48675 0.00103 0.00073 0.00054 0.00126 2.48801 R14 2.03117 -0.00007 0.00002 -0.00017 -0.00015 2.03102 R15 2.02809 0.00014 0.00007 0.00027 0.00034 2.02843 A1 2.03329 -0.00051 -0.00107 -0.00176 -0.00283 2.03046 A2 2.12377 0.00039 0.00044 0.00167 0.00211 2.12588 A3 2.12612 0.00012 0.00061 0.00010 0.00071 2.12684 A4 2.08956 -0.00037 0.00012 -0.00234 -0.00222 2.08734 A5 2.17015 0.00008 -0.00166 0.00385 0.00219 2.17234 A6 2.02333 0.00029 0.00152 -0.00142 0.00010 2.02343 A7 1.92057 -0.00009 0.00006 -0.00286 -0.00279 1.91778 A8 1.90382 0.00095 0.00219 0.00584 0.00803 1.91186 A9 1.95978 -0.00061 -0.00285 0.00396 0.00110 1.96089 A10 1.88868 -0.00027 -0.00043 -0.00247 -0.00290 1.88579 A11 1.88980 0.00029 0.00058 -0.00212 -0.00153 1.88827 A12 1.89978 -0.00027 0.00050 -0.00266 -0.00218 1.89760 A13 1.89094 0.00022 -0.00103 0.00024 -0.00078 1.89015 A14 1.89641 0.00025 0.00127 0.00206 0.00332 1.89973 A15 1.96172 -0.00074 -0.00266 0.00142 -0.00123 1.96049 A16 1.88645 -0.00014 -0.00020 -0.00010 -0.00030 1.88615 A17 1.92137 -0.00008 -0.00067 -0.00292 -0.00357 1.91780 A18 1.90533 0.00050 0.00332 -0.00068 0.00263 1.90796 A19 2.03171 -0.00110 -0.00227 -0.00239 -0.00467 2.02705 A20 2.16571 0.00084 0.00166 0.00105 0.00270 2.16841 A21 2.08576 0.00025 0.00055 0.00132 0.00186 2.08762 A22 2.12411 0.00038 0.00062 0.00147 0.00209 2.12620 A23 2.12558 0.00021 0.00034 0.00091 0.00125 2.12683 A24 2.03348 -0.00058 -0.00096 -0.00237 -0.00333 2.03015 D1 -3.14112 -0.00039 -0.00262 -0.00493 -0.00755 3.13451 D2 -0.01809 -0.00024 -0.00363 0.00136 -0.00227 -0.02036 D3 -0.00287 0.00005 0.00044 -0.00185 -0.00141 -0.00429 D4 3.12015 0.00020 -0.00057 0.00444 0.00387 3.12402 D5 2.31929 -0.00009 0.00912 -0.07574 -0.06662 2.25267 D6 0.24986 -0.00028 0.00828 -0.07456 -0.06627 0.18358 D7 -1.85757 -0.00020 0.00802 -0.07776 -0.06976 -1.92733 D8 -0.84023 0.00004 0.00813 -0.06967 -0.06154 -0.90177 D9 -2.90966 -0.00014 0.00729 -0.06850 -0.06119 -2.97086 D10 1.26610 -0.00006 0.00703 -0.07170 -0.06468 1.20142 D11 1.01872 0.00015 0.00255 -0.00197 0.00058 1.01930 D12 3.06429 0.00024 0.00244 -0.00083 0.00161 3.06589 D13 -1.10830 0.00058 0.00576 0.00063 0.00639 -1.10191 D14 -3.14048 -0.00016 0.00121 -0.00447 -0.00327 3.13944 D15 -1.09491 -0.00007 0.00109 -0.00334 -0.00224 -1.09715 D16 1.01569 0.00027 0.00441 -0.00187 0.00254 1.01823 D17 -1.09104 -0.00047 0.00130 -0.01005 -0.00876 -1.09979 D18 0.95453 -0.00038 0.00118 -0.00891 -0.00773 0.94681 D19 3.06513 -0.00005 0.00450 -0.00745 -0.00294 3.06219 D20 1.26229 -0.00037 0.01089 -0.04240 -0.03151 1.23079 D21 -1.87717 -0.00010 0.01507 -0.03260 -0.01754 -1.89470 D22 -0.84733 -0.00010 0.01440 -0.04161 -0.02721 -0.87455 D23 2.29639 0.00017 0.01857 -0.03181 -0.01324 2.28315 D24 -2.91542 -0.00018 0.01302 -0.03935 -0.02632 -2.94174 D25 0.22830 0.00008 0.01720 -0.02955 -0.01235 0.21596 D26 -0.01647 -0.00005 -0.00333 -0.00138 -0.00471 -0.02118 D27 3.13081 -0.00019 -0.00364 -0.00346 -0.00711 3.12370 D28 3.12732 0.00022 0.00101 0.00871 0.00972 3.13704 D29 -0.00859 0.00009 0.00070 0.00663 0.00733 -0.00126 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.134122 0.001800 NO RMS Displacement 0.033755 0.001200 NO Predicted change in Energy=-6.965433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992425 -0.165291 -0.866494 2 1 0 -2.451251 -0.713550 -1.615809 3 1 0 -4.062455 -0.172672 -0.950918 4 6 0 -2.376206 0.482111 0.099751 5 1 0 -2.953004 1.025022 0.827540 6 6 0 -0.878090 0.514129 0.287031 7 1 0 -0.541103 1.540295 0.391331 8 1 0 -0.394236 0.088592 -0.585425 9 6 0 -0.422120 -0.277425 1.547079 10 1 0 -0.760038 -1.303117 1.445643 11 1 0 0.661908 -0.282487 1.584406 12 6 0 -0.963192 0.317512 2.825188 13 1 0 -2.019774 0.203883 2.990617 14 6 0 -0.231964 0.963049 3.709505 15 1 0 0.827167 1.093848 3.581983 16 1 0 -0.659943 1.385089 4.598832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074677 0.000000 3 H 1.073380 1.824995 0.000000 4 C 1.316239 2.092458 2.091908 0.000000 5 H 2.070785 3.040451 2.414180 1.075698 0.000000 6 C 2.502528 2.757323 3.484881 1.510117 2.204185 7 H 3.240390 3.571707 4.139542 2.138312 2.504606 8 H 2.625652 2.436480 3.695629 2.133666 3.069311 9 C 3.527659 3.783046 4.416220 2.547568 2.935895 10 H 3.409425 3.546869 4.234072 2.758707 3.257512 11 H 4.401681 4.485415 5.362791 3.466835 3.917909 12 C 4.240212 4.795817 4.909652 3.074363 2.906977 13 H 3.994953 4.716674 4.455338 2.926015 2.494813 14 C 5.461965 6.007927 6.138572 4.226038 3.964041 15 H 5.996972 6.405603 6.786727 4.770929 4.677755 16 H 6.141168 6.799620 6.693537 4.899251 4.428366 6 7 8 9 10 6 C 0.000000 7 H 1.085106 0.000000 8 H 1.084609 1.755866 0.000000 9 C 1.556337 2.157317 2.163866 0.000000 10 H 2.158402 3.040477 2.489157 1.084676 0.000000 11 H 2.165495 2.488614 2.441578 1.084682 1.755810 12 C 2.547182 2.756269 3.465313 1.510057 2.137955 13 H 2.951114 3.275478 3.929853 2.206345 2.498985 14 C 3.511742 3.382168 4.386049 2.500204 3.246450 15 H 3.755088 3.500249 4.457539 2.753533 3.581705 16 H 4.404292 4.212040 5.350517 3.483348 4.144764 11 12 13 14 15 11 H 0.000000 12 C 2.130842 0.000000 13 H 3.066823 1.075474 0.000000 14 C 2.620384 1.316598 2.071086 0.000000 15 H 2.431445 2.093042 3.040859 1.074769 0.000000 16 H 3.689833 2.092247 2.414694 1.073400 1.824911 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 2.728501 -0.369220 0.187624 2 1 0 3.177173 0.568568 0.459980 3 1 0 3.333370 -1.244880 0.327259 4 6 0 1.505401 -0.439214 -0.293635 5 1 0 1.093606 -1.396364 -0.560870 6 6 0 0.596362 0.749949 -0.493617 7 1 0 0.198556 0.744671 -1.503160 8 1 0 1.162166 1.665612 -0.360187 9 6 0 -0.601144 0.753268 0.500442 10 1 0 -0.205395 0.756325 1.510340 11 1 0 -1.170896 1.665457 0.359620 12 6 0 -1.509437 -0.437697 0.308408 13 1 0 -1.110759 -1.390749 0.607392 14 6 0 -2.719200 -0.371276 -0.206850 15 1 0 -3.153990 0.562488 -0.513722 16 1 0 -3.326735 -1.245988 -0.340889 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8868324 1.6607847 1.5553831 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 216.5130336867 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003782 0.000066 -0.000364 Ang= 0.44 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=4722861. 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) = -231.691519027 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000021131 -0.000050500 -0.000011140 2 1 -0.000071582 -0.000109455 -0.000057562 3 1 -0.000015945 0.000082386 -0.000136441 4 6 0.000435150 -0.000154282 0.000421672 5 1 -0.000090106 0.000069181 -0.000194817 6 6 0.000141429 -0.000259944 0.000523379 7 1 -0.000011402 0.000125960 -0.000162419 8 1 -0.000090548 0.000188054 -0.000110595 9 6 -0.000465525 0.000359992 -0.000029962 10 1 0.000065266 -0.000377880 -0.000041310 11 1 -0.000107539 -0.000159247 -0.000357279 12 6 0.000545678 0.000640000 -0.000206685 13 1 -0.000013642 -0.000192280 0.000158115 14 6 -0.000405047 -0.000151221 0.000067517 15 1 0.000000428 -0.000013767 0.000071016 16 1 0.000062255 0.000003004 0.000066509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640000 RMS 0.000234009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560569 RMS 0.000155959 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 6 7 8 DE= -5.72D-05 DEPred=-6.97D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.0363D+00 5.1311D-01 Trust test= 8.21D-01 RLast= 1.71D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00185 0.00298 0.01332 0.01430 Eigenvalues --- 0.02682 0.02717 0.02721 0.03440 0.03997 Eigenvalues --- 0.04378 0.05430 0.05526 0.09337 0.09512 Eigenvalues --- 0.12899 0.13153 0.15267 0.15970 0.15994 Eigenvalues --- 0.16002 0.16087 0.16422 0.20860 0.21687 Eigenvalues --- 0.22459 0.23562 0.27747 0.30027 0.32834 Eigenvalues --- 0.36765 0.37154 0.37228 0.37230 0.37230 Eigenvalues --- 0.37232 0.37237 0.37268 0.37523 0.37642 Eigenvalues --- 0.54002 0.56259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.90096615D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83717 0.15236 0.01047 Iteration 1 RMS(Cart)= 0.01779613 RMS(Int)= 0.00011837 Iteration 2 RMS(Cart)= 0.00017126 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00006 -0.00009 0.00030 0.00021 2.03105 R2 2.02839 0.00003 0.00000 0.00002 0.00002 2.02841 R3 2.48733 0.00022 -0.00002 0.00039 0.00037 2.48770 R4 2.03277 -0.00005 -0.00021 0.00028 0.00007 2.03284 R5 2.85371 -0.00028 0.00017 -0.00035 -0.00017 2.85353 R6 2.05055 0.00010 0.00001 0.00004 0.00005 2.05060 R7 2.04961 -0.00003 -0.00016 0.00026 0.00010 2.04971 R8 2.94105 -0.00037 0.00050 -0.00238 -0.00188 2.93917 R9 2.04974 0.00034 -0.00018 0.00107 0.00089 2.05063 R10 2.04975 -0.00012 -0.00013 -0.00007 -0.00020 2.04955 R11 2.85359 0.00018 0.00111 -0.00134 -0.00023 2.85336 R12 2.03235 0.00006 -0.00012 0.00029 0.00017 2.03252 R13 2.48801 -0.00013 -0.00016 0.00009 -0.00007 2.48794 R14 2.03102 -0.00001 0.00003 -0.00013 -0.00011 2.03091 R15 2.02843 0.00003 -0.00005 0.00016 0.00011 2.02854 A1 2.03046 -0.00012 0.00040 -0.00104 -0.00065 2.02981 A2 2.12588 0.00011 -0.00032 0.00109 0.00077 2.12666 A3 2.12684 0.00001 -0.00008 -0.00006 -0.00014 2.12669 A4 2.08734 -0.00010 0.00037 -0.00154 -0.00118 2.08616 A5 2.17234 -0.00009 -0.00045 0.00013 -0.00034 2.17200 A6 2.02343 0.00020 0.00007 0.00152 0.00159 2.02502 A7 1.91778 -0.00006 0.00046 -0.00090 -0.00044 1.91733 A8 1.91186 -0.00018 -0.00118 0.00043 -0.00075 1.91110 A9 1.96089 0.00012 -0.00035 0.00122 0.00087 1.96176 A10 1.88579 -0.00008 0.00045 -0.00210 -0.00166 1.88413 A11 1.88827 0.00013 0.00028 0.00115 0.00144 1.88971 A12 1.89760 0.00008 0.00039 0.00008 0.00047 1.89807 A13 1.89015 0.00002 0.00007 0.00029 0.00036 1.89051 A14 1.89973 -0.00030 -0.00046 -0.00118 -0.00165 1.89808 A15 1.96049 0.00020 0.00004 0.00087 0.00091 1.96140 A16 1.88615 -0.00007 0.00004 -0.00159 -0.00156 1.88459 A17 1.91780 -0.00003 0.00054 -0.00053 0.00001 1.91781 A18 1.90796 0.00017 -0.00023 0.00202 0.00179 1.90974 A19 2.02705 -0.00024 0.00063 -0.00198 -0.00136 2.02568 A20 2.16841 0.00056 -0.00034 0.00270 0.00236 2.17076 A21 2.08762 -0.00032 -0.00027 -0.00064 -0.00091 2.08671 A22 2.12620 0.00002 -0.00030 0.00050 0.00019 2.12640 A23 2.12683 0.00007 -0.00018 0.00050 0.00031 2.12715 A24 2.03015 -0.00009 0.00049 -0.00100 -0.00051 2.02963 D1 3.13451 -0.00001 0.00107 -0.00615 -0.00507 3.12944 D2 -0.02036 0.00012 0.00015 0.00485 0.00500 -0.01536 D3 -0.00429 0.00006 0.00026 -0.00072 -0.00046 -0.00474 D4 3.12402 0.00019 -0.00066 0.01028 0.00961 3.13364 D5 2.25267 -0.00016 0.01139 0.00377 0.01516 2.26783 D6 0.18358 0.00009 0.01128 0.00663 0.01790 0.20149 D7 -1.92733 0.00004 0.01184 0.00542 0.01725 -1.91008 D8 -0.90177 -0.00003 0.01050 0.01439 0.02490 -0.87687 D9 -2.97086 0.00021 0.01040 0.01724 0.02764 -2.94322 D10 1.20142 0.00016 0.01095 0.01604 0.02699 1.22841 D11 1.01930 0.00001 0.00006 -0.00966 -0.00960 1.00970 D12 3.06589 -0.00022 -0.00012 -0.01204 -0.01216 3.05374 D13 -1.10191 -0.00009 -0.00070 -0.00975 -0.01045 -1.11235 D14 3.13944 0.00010 0.00060 -0.00922 -0.00862 3.13082 D15 -1.09715 -0.00014 0.00043 -0.01161 -0.01118 -1.10833 D16 1.01823 -0.00001 -0.00015 -0.00931 -0.00946 1.00877 D17 -1.09979 0.00012 0.00150 -0.01104 -0.00954 -1.10933 D18 0.94681 -0.00012 0.00133 -0.01343 -0.01210 0.93471 D19 3.06219 0.00001 0.00075 -0.01113 -0.01039 3.05180 D20 1.23079 0.00017 0.00578 -0.01960 -0.01382 1.21696 D21 -1.89470 0.00000 0.00375 -0.02563 -0.02188 -1.91658 D22 -0.87455 0.00004 0.00529 -0.02018 -0.01489 -0.88944 D23 2.28315 -0.00013 0.00326 -0.02621 -0.02295 2.26020 D24 -2.94174 0.00004 0.00506 -0.01913 -0.01408 -2.95582 D25 0.21596 -0.00013 0.00303 -0.02516 -0.02213 0.19383 D26 -0.02118 0.00005 0.00057 0.00300 0.00357 -0.01761 D27 3.12370 0.00012 0.00094 0.00421 0.00515 3.12886 D28 3.13704 -0.00013 -0.00152 -0.00322 -0.00474 3.13230 D29 -0.00126 -0.00005 -0.00115 -0.00201 -0.00316 -0.00442 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.054648 0.001800 NO RMS Displacement 0.017777 0.001200 NO Predicted change in Energy=-1.282126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990707 -0.180274 -0.865123 2 1 0 -2.445738 -0.741863 -1.601868 3 1 0 -4.060011 -0.185152 -0.958569 4 6 0 -2.380202 0.483487 0.093890 5 1 0 -2.962170 1.042573 0.805183 6 6 0 -0.882965 0.522766 0.286020 7 1 0 -0.551769 1.550719 0.391542 8 1 0 -0.394838 0.102142 -0.586504 9 6 0 -0.425954 -0.268462 1.544666 10 1 0 -0.766310 -1.294019 1.445004 11 1 0 0.658121 -0.277098 1.576465 12 6 0 -0.961016 0.328108 2.824399 13 1 0 -2.019696 0.228293 2.985859 14 6 0 -0.223487 0.951639 3.719160 15 1 0 0.838457 1.064929 3.598962 16 1 0 -0.648439 1.371201 4.611175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073390 1.824729 0.000000 4 C 1.316435 2.093173 2.092011 0.000000 5 H 2.070288 3.040528 2.413170 1.075734 0.000000 6 C 2.502393 2.757837 3.484791 1.510025 2.205181 7 H 3.244066 3.580047 4.140509 2.137931 2.497867 8 H 2.626010 2.439160 3.695195 2.133080 3.067963 9 C 3.520344 3.768861 4.413559 2.547404 2.949244 10 H 3.394858 3.522610 4.225543 2.754938 3.269684 11 H 4.391432 4.466738 5.356830 3.465245 3.929747 12 C 4.241542 4.789685 4.917120 3.081220 2.931265 13 H 3.992475 4.708498 4.460083 2.925504 2.511306 14 C 5.473060 6.009966 6.155678 4.244192 3.999989 15 H 6.011746 6.410856 6.806525 4.794097 4.717040 16 H 6.154928 6.804207 6.714396 4.918629 4.466198 6 7 8 9 10 6 C 0.000000 7 H 1.085133 0.000000 8 H 1.084661 1.754873 0.000000 9 C 1.555343 2.157532 2.163377 0.000000 10 H 2.158138 3.041109 2.492846 1.085146 0.000000 11 H 2.163326 2.491745 2.435360 1.084575 1.755111 12 C 2.547029 2.753371 3.464950 1.509935 2.138210 13 H 2.944147 3.260996 3.926557 2.205406 2.502527 14 C 3.522115 3.397014 4.392009 2.501612 3.241824 15 H 3.772641 3.529343 4.468344 2.756229 3.574836 16 H 4.413821 4.224556 5.356369 3.484462 4.140282 11 12 13 14 15 11 H 0.000000 12 C 2.131951 0.000000 13 H 3.067982 1.075563 0.000000 14 C 2.622626 1.316562 2.070586 0.000000 15 H 2.433938 2.093072 3.040541 1.074712 0.000000 16 H 3.692351 2.092442 2.414174 1.073456 1.824619 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 2.728847 -0.365053 0.198956 2 1 0 3.166693 0.572126 0.490765 3 1 0 3.340996 -1.237077 0.329398 4 6 0 1.512237 -0.438408 -0.298518 5 1 0 1.114929 -1.395011 -0.588791 6 6 0 0.598125 0.746831 -0.497972 7 1 0 0.201272 0.740356 -1.507912 8 1 0 1.161092 1.664494 -0.365855 9 6 0 -0.598122 0.746627 0.496053 10 1 0 -0.202068 0.742000 1.506331 11 1 0 -1.162932 1.662784 0.362079 12 6 0 -1.510910 -0.439567 0.296880 13 1 0 -1.109323 -1.397183 0.577123 14 6 0 -2.730049 -0.365142 -0.194542 15 1 0 -3.170466 0.573158 -0.478499 16 1 0 -3.340965 -1.237381 -0.329782 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9588240 1.6544848 1.5510166 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 216.4389095872 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001183 -0.000032 0.000040 Ang= -0.14 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=4722833. 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) = -231.691527630 A.U. after 10 cycles NFock= 10 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 0.000083038 0.000165192 -0.000049165 2 1 -0.000022487 -0.000070326 0.000054582 3 1 -0.000034655 -0.000158225 0.000067944 4 6 0.000110941 0.000449480 -0.000322395 5 1 0.000002888 -0.000197325 0.000110351 6 6 -0.000012237 -0.000263640 0.000196895 7 1 -0.000016113 0.000069715 -0.000064678 8 1 -0.000116076 0.000009475 -0.000018672 9 6 -0.000080770 0.000171289 -0.000000449 10 1 -0.000005462 -0.000049271 -0.000000838 11 1 0.000027305 -0.000083987 0.000009033 12 6 0.000315077 -0.000025322 0.000114212 13 1 -0.000078105 0.000031141 -0.000011482 14 6 -0.000205891 -0.000116713 -0.000046022 15 1 0.000033656 0.000059487 -0.000011845 16 1 -0.000001111 0.000009031 -0.000027471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449480 RMS 0.000129669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235759 RMS 0.000066470 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 6 7 8 9 DE= -8.60D-06 DEPred=-1.28D-05 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 4.0363D+00 2.3810D-01 Trust test= 6.71D-01 RLast= 7.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00181 0.00297 0.01393 0.01768 Eigenvalues --- 0.02687 0.02714 0.02940 0.03790 0.04009 Eigenvalues --- 0.04377 0.05354 0.05446 0.09140 0.09506 Eigenvalues --- 0.12771 0.13135 0.14718 0.15951 0.15998 Eigenvalues --- 0.16013 0.16087 0.16426 0.19725 0.21637 Eigenvalues --- 0.22255 0.23400 0.27817 0.30073 0.32676 Eigenvalues --- 0.36630 0.37102 0.37209 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37287 0.37527 0.37623 Eigenvalues --- 0.53911 0.56436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.20326907D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72692 0.23483 0.02787 0.01037 Iteration 1 RMS(Cart)= 0.00348189 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 -0.00001 -0.00006 0.00011 0.00004 2.03110 R2 2.02841 0.00003 0.00000 0.00009 0.00009 2.02850 R3 2.48770 -0.00003 -0.00006 0.00004 -0.00002 2.48768 R4 2.03284 -0.00003 -0.00007 0.00002 -0.00004 2.03280 R5 2.85353 -0.00013 0.00010 -0.00073 -0.00063 2.85291 R6 2.05060 0.00005 -0.00004 0.00020 0.00015 2.05076 R7 2.04971 -0.00004 -0.00007 0.00003 -0.00004 2.04967 R8 2.93917 0.00002 0.00056 -0.00067 -0.00010 2.93907 R9 2.05063 0.00005 -0.00027 0.00057 0.00030 2.05093 R10 2.04955 0.00003 0.00002 0.00003 0.00004 2.04959 R11 2.85336 -0.00002 0.00025 -0.00048 -0.00023 2.85314 R12 2.03252 0.00007 -0.00005 0.00027 0.00021 2.03273 R13 2.48794 -0.00018 0.00001 -0.00033 -0.00031 2.48763 R14 2.03091 0.00004 0.00004 0.00005 0.00009 2.03100 R15 2.02854 -0.00002 -0.00004 0.00004 0.00000 2.02854 A1 2.02981 -0.00003 0.00022 -0.00072 -0.00050 2.02932 A2 2.12666 0.00000 -0.00027 0.00046 0.00019 2.12685 A3 2.12669 0.00004 0.00005 0.00027 0.00032 2.12701 A4 2.08616 0.00003 0.00041 -0.00047 -0.00006 2.08611 A5 2.17200 -0.00006 -0.00009 -0.00010 -0.00020 2.17180 A6 2.02502 0.00003 -0.00035 0.00056 0.00021 2.02523 A7 1.91733 -0.00003 0.00023 -0.00035 -0.00012 1.91721 A8 1.91110 -0.00009 0.00003 -0.00095 -0.00092 1.91018 A9 1.96176 0.00002 -0.00045 0.00056 0.00011 1.96186 A10 1.88413 0.00000 0.00054 -0.00084 -0.00030 1.88383 A11 1.88971 0.00005 -0.00030 0.00112 0.00082 1.89053 A12 1.89807 0.00006 -0.00002 0.00044 0.00042 1.89849 A13 1.89051 0.00000 -0.00013 -0.00012 -0.00024 1.89027 A14 1.89808 0.00003 0.00040 -0.00033 0.00007 1.89815 A15 1.96140 0.00001 -0.00036 0.00068 0.00032 1.96172 A16 1.88459 -0.00003 0.00043 -0.00120 -0.00077 1.88382 A17 1.91781 -0.00002 0.00009 -0.00029 -0.00020 1.91762 A18 1.90974 0.00002 -0.00039 0.00116 0.00077 1.91051 A19 2.02568 -0.00009 0.00042 -0.00117 -0.00075 2.02493 A20 2.17076 0.00018 -0.00065 0.00191 0.00126 2.17202 A21 2.08671 -0.00009 0.00021 -0.00073 -0.00052 2.08619 A22 2.12640 0.00003 -0.00010 0.00038 0.00028 2.12668 A23 2.12715 -0.00002 -0.00011 0.00020 0.00009 2.12723 A24 2.02963 -0.00001 0.00021 -0.00057 -0.00036 2.02927 D1 3.12944 0.00017 0.00152 0.00386 0.00538 3.13482 D2 -0.01536 -0.00001 -0.00149 -0.00122 -0.00271 -0.01807 D3 -0.00474 -0.00006 0.00021 0.00112 0.00133 -0.00342 D4 3.13364 -0.00024 -0.00281 -0.00396 -0.00676 3.12688 D5 2.26783 0.00003 -0.00106 -0.00096 -0.00202 2.26581 D6 0.20149 0.00011 -0.00187 0.00084 -0.00102 0.20046 D7 -1.91008 0.00008 -0.00157 0.00059 -0.00099 -1.91106 D8 -0.87687 -0.00014 -0.00397 -0.00588 -0.00985 -0.88673 D9 -2.94322 -0.00006 -0.00478 -0.00408 -0.00886 -2.95207 D10 1.22841 -0.00009 -0.00448 -0.00433 -0.00882 1.21959 D11 1.00970 -0.00002 0.00275 -0.00371 -0.00096 1.00874 D12 3.05374 -0.00004 0.00340 -0.00537 -0.00197 3.05177 D13 -1.11235 0.00001 0.00295 -0.00369 -0.00075 -1.11310 D14 3.13082 -0.00001 0.00255 -0.00302 -0.00047 3.13034 D15 -1.10833 -0.00003 0.00320 -0.00469 -0.00149 -1.10981 D16 1.00877 0.00001 0.00275 -0.00301 -0.00026 1.00850 D17 -1.10933 0.00004 0.00302 -0.00317 -0.00015 -1.10949 D18 0.93471 0.00002 0.00367 -0.00483 -0.00116 0.93354 D19 3.05180 0.00006 0.00321 -0.00315 0.00006 3.05186 D20 1.21696 -0.00003 0.00562 -0.00120 0.00442 1.22138 D21 -1.91658 0.00001 0.00753 -0.00242 0.00511 -1.91147 D22 -0.88944 -0.00001 0.00595 -0.00130 0.00465 -0.88478 D23 2.26020 0.00002 0.00786 -0.00252 0.00535 2.26555 D24 -2.95582 0.00002 0.00562 -0.00037 0.00525 -2.95057 D25 0.19383 0.00006 0.00753 -0.00158 0.00594 0.19977 D26 -0.01761 0.00003 -0.00099 0.00153 0.00054 -0.01707 D27 3.12886 -0.00004 -0.00135 0.00032 -0.00102 3.12783 D28 3.13230 0.00006 0.00098 0.00027 0.00125 3.13355 D29 -0.00442 0.00000 0.00062 -0.00093 -0.00031 -0.00473 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011363 0.001800 NO RMS Displacement 0.003481 0.001200 NO Predicted change in Energy=-3.151276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989834 -0.177173 -0.866463 2 1 0 -2.445033 -0.736362 -1.605189 3 1 0 -4.059390 -0.186098 -0.957204 4 6 0 -2.379262 0.484722 0.093782 5 1 0 -2.961526 1.037272 0.809891 6 6 0 -0.882395 0.522138 0.286556 7 1 0 -0.549985 1.549839 0.391556 8 1 0 -0.395284 0.101062 -0.586289 9 6 0 -0.426748 -0.270029 1.545041 10 1 0 -0.769233 -1.295019 1.445097 11 1 0 0.657339 -0.281654 1.576209 12 6 0 -0.960484 0.326903 2.825018 13 1 0 -2.018823 0.224724 2.987975 14 6 0 -0.224047 0.953806 3.718077 15 1 0 0.837378 1.070942 3.596561 16 1 0 -0.649397 1.373916 4.609645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074810 0.000000 3 H 1.073436 1.824506 0.000000 4 C 1.316425 2.093293 2.092224 0.000000 5 H 2.070227 3.040584 2.413414 1.075711 0.000000 6 C 2.501957 2.757600 3.484514 1.509693 2.205001 7 H 3.243153 3.578394 4.141081 2.137614 2.500651 8 H 2.624424 2.437398 3.694010 2.132102 3.067801 9 C 3.520423 3.770263 4.411843 2.547177 2.945264 10 H 3.394695 3.524862 4.222071 2.754219 3.263314 11 H 4.390835 4.466852 5.354890 3.464948 3.927212 12 C 4.242568 4.791780 4.916462 3.081800 2.927377 13 H 3.995131 4.711953 4.460620 2.928117 2.508580 14 C 5.472357 6.010541 6.153657 4.242700 3.994785 15 H 6.010318 6.410832 6.804062 4.791647 4.711511 16 H 6.153964 6.804538 6.712042 4.916921 4.460650 6 7 8 9 10 6 C 0.000000 7 H 1.085214 0.000000 8 H 1.084638 1.754727 0.000000 9 C 1.555290 2.158155 2.163623 0.000000 10 H 2.158027 3.041584 2.493072 1.085305 0.000000 11 H 2.163346 2.493071 2.435341 1.084597 1.754767 12 C 2.547156 2.754237 3.465180 1.509816 2.138081 13 H 2.945775 3.264170 3.927663 2.204891 2.500313 14 C 3.520667 3.395178 4.391361 2.502188 3.243590 15 H 3.770270 3.525078 4.467253 2.757708 3.578794 16 H 4.412359 4.222926 5.355601 3.484814 4.141490 11 12 13 14 15 11 H 0.000000 12 C 2.132420 0.000000 13 H 3.067792 1.075676 0.000000 14 C 2.625033 1.316396 2.070225 0.000000 15 H 2.437981 2.093126 3.040452 1.074760 0.000000 16 H 3.694618 2.092344 2.413666 1.073457 1.824454 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 2.729029 -0.365198 0.196647 2 1 0 3.168548 0.572253 0.485135 3 1 0 3.339265 -1.237813 0.332364 4 6 0 1.511654 -0.438609 -0.298917 5 1 0 1.111040 -1.396217 -0.581139 6 6 0 0.597813 0.746587 -0.497356 7 1 0 0.201018 0.740870 -1.507411 8 1 0 1.161868 1.663559 -0.365274 9 6 0 -0.597664 0.746545 0.497511 10 1 0 -0.200571 0.740672 1.507545 11 1 0 -1.161236 1.663780 0.365529 12 6 0 -1.511681 -0.438579 0.298519 13 1 0 -1.111551 -1.395956 0.582074 14 6 0 -2.729176 -0.365087 -0.196664 15 1 0 -3.168411 0.572399 -0.485284 16 1 0 -3.339818 -1.237506 -0.331986 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9557349 1.6547428 1.5514417 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 216.4496112207 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000023 0.000095 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530034 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000000357 -0.000026519 -0.000019090 2 1 0.000012912 0.000035990 0.000015496 3 1 0.000000259 0.000027104 -0.000001314 4 6 -0.000121210 -0.000157109 0.000109828 5 1 0.000013538 0.000048512 -0.000047845 6 6 0.000059130 0.000083695 -0.000078678 7 1 0.000047708 0.000001384 0.000034720 8 1 -0.000007664 -0.000016106 0.000013750 9 6 0.000018134 -0.000045087 -0.000071334 10 1 0.000000418 0.000055048 0.000015144 11 1 0.000018381 0.000019863 0.000045322 12 6 -0.000065144 -0.000067961 0.000026769 13 1 -0.000016748 0.000025232 0.000006172 14 6 0.000042907 0.000066351 -0.000018058 15 1 0.000019989 -0.000013778 -0.000011313 16 1 -0.000022966 -0.000036617 -0.000019570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157109 RMS 0.000048738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087840 RMS 0.000027743 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.40D-06 DEPred=-3.15D-06 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 4.0363D+00 6.8489D-02 Trust test= 7.63D-01 RLast= 2.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00199 0.00301 0.01452 0.01867 Eigenvalues --- 0.02695 0.02716 0.02968 0.03877 0.04081 Eigenvalues --- 0.04376 0.05420 0.05442 0.09340 0.09628 Eigenvalues --- 0.12784 0.13228 0.15081 0.15931 0.15998 Eigenvalues --- 0.16032 0.16086 0.16428 0.19948 0.21624 Eigenvalues --- 0.22185 0.23666 0.27966 0.30238 0.32637 Eigenvalues --- 0.36613 0.37114 0.37204 0.37229 0.37230 Eigenvalues --- 0.37234 0.37240 0.37369 0.37438 0.37630 Eigenvalues --- 0.53909 0.56395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.43279026D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70726 0.20410 0.06497 0.01283 0.01085 Iteration 1 RMS(Cart)= 0.00217583 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00002 -0.00003 -0.00003 -0.00006 2.03104 R2 2.02850 0.00000 -0.00002 0.00002 0.00000 2.02850 R3 2.48768 -0.00002 0.00002 -0.00006 -0.00004 2.48764 R4 2.03280 -0.00001 -0.00002 -0.00003 -0.00005 2.03275 R5 2.85291 0.00009 0.00024 0.00004 0.00028 2.85318 R6 2.05076 0.00002 -0.00008 0.00011 0.00003 2.05079 R7 2.04967 -0.00001 -0.00003 -0.00001 -0.00004 2.04963 R8 2.93907 -0.00002 0.00019 -0.00016 0.00003 2.93910 R9 2.05093 -0.00005 -0.00018 0.00002 -0.00015 2.05078 R10 2.04959 0.00002 -0.00002 0.00006 0.00004 2.04963 R11 2.85314 -0.00001 0.00017 -0.00009 0.00007 2.85321 R12 2.03273 0.00002 -0.00007 0.00009 0.00002 2.03275 R13 2.48763 0.00000 0.00011 -0.00013 -0.00002 2.48761 R14 2.03100 0.00002 -0.00001 0.00006 0.00005 2.03105 R15 2.02854 -0.00002 -0.00001 -0.00004 -0.00005 2.02849 A1 2.02932 0.00003 0.00020 -0.00002 0.00018 2.02950 A2 2.12685 -0.00003 -0.00015 -0.00003 -0.00018 2.12667 A3 2.12701 0.00000 -0.00006 0.00005 -0.00001 2.12700 A4 2.08611 0.00001 0.00018 -0.00005 0.00013 2.08624 A5 2.17180 -0.00002 -0.00007 -0.00003 -0.00010 2.17170 A6 2.02523 0.00001 -0.00011 0.00009 -0.00002 2.02521 A7 1.91721 0.00006 0.00014 0.00023 0.00037 1.91759 A8 1.91018 0.00002 0.00028 -0.00029 0.00000 1.91018 A9 1.96186 -0.00007 -0.00031 -0.00001 -0.00032 1.96154 A10 1.88383 0.00000 0.00028 -0.00006 0.00022 1.88404 A11 1.89053 -0.00002 -0.00030 0.00010 -0.00020 1.89034 A12 1.89849 0.00001 -0.00008 0.00003 -0.00005 1.89844 A13 1.89027 0.00001 -0.00001 0.00004 0.00004 1.89031 A14 1.89815 0.00003 0.00013 0.00016 0.00029 1.89844 A15 1.96172 -0.00003 -0.00031 0.00012 -0.00019 1.96153 A16 1.88382 0.00001 0.00036 -0.00013 0.00022 1.88405 A17 1.91762 0.00000 0.00010 -0.00020 -0.00010 1.91752 A18 1.91051 -0.00002 -0.00024 0.00001 -0.00023 1.91028 A19 2.02493 0.00005 0.00031 -0.00003 0.00028 2.02521 A20 2.17202 -0.00008 -0.00054 0.00017 -0.00037 2.17166 A21 2.08619 0.00002 0.00022 -0.00014 0.00008 2.08627 A22 2.12668 0.00000 -0.00011 0.00011 -0.00001 2.12667 A23 2.12723 -0.00004 -0.00006 -0.00016 -0.00022 2.12701 A24 2.02927 0.00004 0.00017 0.00005 0.00023 2.02949 D1 3.13482 -0.00004 -0.00111 0.00000 -0.00111 3.13371 D2 -0.01807 0.00001 0.00018 0.00048 0.00066 -0.01741 D3 -0.00342 0.00000 -0.00029 -0.00051 -0.00080 -0.00422 D4 3.12688 0.00004 0.00100 -0.00003 0.00097 3.12785 D5 2.26581 0.00001 0.00139 0.00015 0.00154 2.26735 D6 0.20046 -0.00004 0.00079 0.00026 0.00106 0.20152 D7 -1.91106 -0.00002 0.00090 0.00043 0.00133 -1.90973 D8 -0.88673 0.00005 0.00263 0.00062 0.00325 -0.88347 D9 -2.95207 0.00000 0.00204 0.00073 0.00277 -2.94930 D10 1.21959 0.00002 0.00215 0.00090 0.00305 1.22264 D11 1.00874 -0.00002 0.00128 0.00065 0.00193 1.01066 D12 3.05177 0.00001 0.00177 0.00060 0.00237 3.05414 D13 -1.11310 0.00000 0.00135 0.00080 0.00215 -1.11096 D14 3.13034 0.00000 0.00105 0.00100 0.00205 3.13239 D15 -1.10981 0.00003 0.00155 0.00095 0.00250 -1.10732 D16 1.00850 0.00001 0.00113 0.00115 0.00227 1.01078 D17 -1.10949 -0.00001 0.00118 0.00100 0.00217 -1.10731 D18 0.93354 0.00002 0.00167 0.00095 0.00262 0.93616 D19 3.05186 0.00001 0.00125 0.00115 0.00240 3.05426 D20 1.22138 -0.00001 0.00135 -0.00062 0.00072 1.22210 D21 -1.91147 0.00000 0.00178 -0.00012 0.00166 -1.90981 D22 -0.88478 0.00000 0.00149 -0.00062 0.00087 -0.88391 D23 2.26555 0.00001 0.00192 -0.00012 0.00181 2.26736 D24 -2.95057 0.00000 0.00113 -0.00034 0.00080 -2.94977 D25 0.19977 0.00001 0.00157 0.00016 0.00173 0.20150 D26 -0.01707 -0.00002 -0.00057 -0.00008 -0.00065 -0.01772 D27 3.12783 0.00001 -0.00021 0.00016 -0.00006 3.12778 D28 3.13355 0.00000 -0.00011 0.00043 0.00032 3.13387 D29 -0.00473 0.00002 0.00024 0.00067 0.00091 -0.00382 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006829 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-3.319876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990245 -0.177075 -0.864459 2 1 0 -2.446183 -0.738027 -1.602347 3 1 0 -4.059826 -0.184647 -0.955022 4 6 0 -2.378609 0.485631 0.094518 5 1 0 -2.959819 1.040886 0.809349 6 6 0 -0.881432 0.522162 0.286192 7 1 0 -0.547979 1.549538 0.391217 8 1 0 -0.395245 0.100570 -0.586895 9 6 0 -0.425784 -0.270432 1.544426 10 1 0 -0.767368 -1.295562 1.443722 11 1 0 0.658303 -0.281001 1.576635 12 6 0 -0.961028 0.325331 2.824365 13 1 0 -2.019260 0.221594 2.987094 14 6 0 -0.225747 0.953948 3.717158 15 1 0 0.835502 1.072880 3.595641 16 1 0 -0.652006 1.373191 4.608668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073435 1.824583 0.000000 4 C 1.316402 2.093145 2.092199 0.000000 5 H 2.070263 3.040499 2.413494 1.075684 0.000000 6 C 2.502004 2.757372 3.484592 1.509839 2.205099 7 H 3.243853 3.579167 4.141597 2.138022 2.500107 8 H 2.624530 2.437363 3.694052 2.132212 3.067692 9 C 3.519645 3.768665 4.411446 2.547035 2.946392 10 H 3.394097 3.522471 4.222367 2.754831 3.266230 11 H 4.391087 4.466837 5.355307 3.465145 3.927712 12 C 4.239995 4.788757 4.913898 3.080145 2.927024 13 H 3.992018 4.708089 4.457490 2.926746 2.509674 14 C 5.469266 6.007516 6.150270 4.240006 3.992249 15 H 6.007597 6.408426 6.801040 4.788865 4.708387 16 H 6.150269 6.800957 6.707812 4.913905 4.457718 6 7 8 9 10 6 C 0.000000 7 H 1.085230 0.000000 8 H 1.084619 1.754862 0.000000 9 C 1.555305 2.158035 2.163586 0.000000 10 H 2.158009 3.041462 2.492200 1.085224 0.000000 11 H 2.163585 2.492229 2.436477 1.084617 1.754860 12 C 2.547038 2.754906 3.465158 1.509856 2.137984 13 H 2.946162 3.265989 3.927527 2.205118 2.500199 14 C 3.519643 3.394178 4.391111 2.501976 3.243787 15 H 3.768767 3.522720 4.466959 2.757319 3.579031 16 H 4.411426 4.222418 5.355311 3.484573 4.141550 11 12 13 14 15 11 H 0.000000 12 C 2.132301 0.000000 13 H 3.067792 1.075685 0.000000 14 C 2.624592 1.316387 2.070272 0.000000 15 H 2.437371 2.093136 3.040508 1.074785 0.000000 16 H 3.694115 2.092186 2.413516 1.073429 1.824580 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 2.727517 -0.366318 0.197152 2 1 0 3.166843 0.570546 0.487717 3 1 0 3.337477 -1.239320 0.331604 4 6 0 1.510626 -0.438484 -0.299722 5 1 0 1.110294 -1.395252 -0.585073 6 6 0 0.597626 0.747639 -0.497608 7 1 0 0.200402 0.742908 -1.507516 8 1 0 1.162346 1.664083 -0.364869 9 6 0 -0.597644 0.747675 0.497531 10 1 0 -0.200394 0.742929 1.507423 11 1 0 -1.162308 1.664152 0.364793 12 6 0 -1.510622 -0.438501 0.299739 13 1 0 -1.110088 -1.395302 0.584698 14 6 0 -2.727524 -0.366339 -0.197070 15 1 0 -3.166964 0.570560 -0.487372 16 1 0 -3.337475 -1.239339 -0.331535 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9362571 1.6563849 1.5527213 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 216.4684438331 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_cope_gauche_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530349 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 -0.000004287 -0.000027497 -0.000003547 2 1 0.000002777 0.000005570 -0.000003760 3 1 0.000002728 0.000005059 0.000000208 4 6 -0.000014080 0.000035465 0.000008686 5 1 -0.000000404 -0.000004396 0.000002421 6 6 0.000018998 -0.000014397 0.000002199 7 1 -0.000007767 -0.000006036 0.000002493 8 1 0.000004688 -0.000002316 0.000001259 9 6 -0.000006572 -0.000004857 -0.000013554 10 1 0.000000145 0.000002055 -0.000002106 11 1 0.000000722 0.000003751 0.000005757 12 6 -0.000023792 0.000010526 -0.000032570 13 1 0.000004433 -0.000011849 0.000005538 14 6 0.000029545 0.000010256 0.000027642 15 1 -0.000003456 -0.000003765 -0.000000325 16 1 -0.000003677 0.000002432 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035465 RMS 0.000012212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035075 RMS 0.000006296 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -3.15D-07 DEPred=-3.32D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 9.81D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00195 0.00301 0.01580 0.01940 Eigenvalues --- 0.02706 0.02719 0.02980 0.03935 0.04022 Eigenvalues --- 0.04378 0.05400 0.05442 0.09329 0.09553 Eigenvalues --- 0.12763 0.13247 0.14949 0.15884 0.15987 Eigenvalues --- 0.16006 0.16089 0.16414 0.19874 0.21590 Eigenvalues --- 0.22111 0.23789 0.27717 0.30061 0.32641 Eigenvalues --- 0.36620 0.37113 0.37208 0.37226 0.37230 Eigenvalues --- 0.37234 0.37237 0.37325 0.37545 0.37695 Eigenvalues --- 0.53910 0.57033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.12963330D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81307 0.12802 0.04023 0.01449 0.00419 Iteration 1 RMS(Cart)= 0.00018287 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R2 2.02850 0.00000 -0.00001 0.00000 -0.00001 2.02849 R3 2.48764 0.00001 0.00000 0.00002 0.00002 2.48766 R4 2.03275 0.00000 0.00001 -0.00001 0.00000 2.03275 R5 2.85318 0.00001 -0.00001 0.00005 0.00005 2.85323 R6 2.05079 -0.00001 -0.00001 0.00000 -0.00002 2.05077 R7 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R8 2.93910 -0.00001 0.00005 -0.00008 -0.00003 2.93907 R9 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05076 R10 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04963 R11 2.85321 0.00000 0.00003 -0.00002 0.00001 2.85322 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48761 0.00004 0.00002 0.00004 0.00006 2.48767 R14 2.03105 0.00000 -0.00001 0.00000 -0.00001 2.03104 R15 2.02849 0.00000 0.00001 0.00000 0.00000 2.02849 A1 2.02950 0.00000 0.00002 0.00001 0.00003 2.02953 A2 2.12667 0.00000 0.00000 -0.00002 -0.00002 2.12666 A3 2.12700 0.00000 -0.00002 0.00000 -0.00001 2.12699 A4 2.08624 0.00001 0.00001 0.00002 0.00003 2.08627 A5 2.17170 -0.00001 0.00003 -0.00009 -0.00006 2.17164 A6 2.02521 0.00001 -0.00004 0.00006 0.00003 2.02523 A7 1.91759 -0.00001 -0.00004 0.00000 -0.00004 1.91755 A8 1.91018 0.00000 0.00004 0.00002 0.00006 1.91023 A9 1.96154 0.00000 0.00003 -0.00004 -0.00001 1.96153 A10 1.88404 0.00000 0.00002 0.00002 0.00004 1.88408 A11 1.89034 0.00000 -0.00003 0.00000 -0.00004 1.89030 A12 1.89844 0.00000 -0.00002 0.00001 -0.00001 1.89843 A13 1.89031 0.00000 0.00000 0.00000 0.00001 1.89031 A14 1.89844 0.00000 -0.00004 0.00006 0.00002 1.89845 A15 1.96153 0.00000 0.00001 -0.00002 -0.00001 1.96152 A16 1.88405 0.00000 0.00003 0.00000 0.00003 1.88408 A17 1.91752 0.00000 0.00004 -0.00001 0.00003 1.91755 A18 1.91028 -0.00001 -0.00005 -0.00003 -0.00007 1.91020 A19 2.02521 0.00000 0.00004 -0.00002 0.00002 2.02523 A20 2.17166 0.00000 -0.00006 0.00003 -0.00003 2.17163 A21 2.08627 0.00000 0.00002 -0.00001 0.00002 2.08629 A22 2.12667 0.00000 -0.00003 0.00002 -0.00001 2.12666 A23 2.12701 0.00000 0.00003 -0.00005 -0.00002 2.12699 A24 2.02949 0.00000 0.00000 0.00003 0.00003 2.02952 D1 3.13371 0.00000 0.00002 -0.00010 -0.00008 3.13363 D2 -0.01741 -0.00001 -0.00005 -0.00022 -0.00027 -0.01768 D3 -0.00422 0.00001 0.00009 0.00010 0.00019 -0.00403 D4 3.12785 0.00000 0.00002 -0.00002 0.00000 3.12785 D5 2.26735 0.00000 -0.00017 0.00008 -0.00009 2.26725 D6 0.20152 0.00000 -0.00019 0.00004 -0.00015 0.20137 D7 -1.90973 0.00000 -0.00022 0.00005 -0.00017 -1.90990 D8 -0.88347 0.00000 -0.00023 -0.00004 -0.00028 -0.88375 D9 -2.94930 0.00000 -0.00026 -0.00008 -0.00033 -2.94963 D10 1.22264 0.00000 -0.00028 -0.00007 -0.00036 1.22228 D11 1.01066 0.00000 -0.00013 0.00019 0.00006 1.01073 D12 3.05414 0.00001 -0.00011 0.00022 0.00011 3.05425 D13 -1.11096 0.00000 -0.00019 0.00021 0.00002 -1.11093 D14 3.13239 0.00000 -0.00018 0.00016 -0.00002 3.13238 D15 -1.10732 0.00000 -0.00016 0.00019 0.00003 -1.10728 D16 1.01078 0.00000 -0.00024 0.00019 -0.00006 1.01072 D17 -1.10731 0.00000 -0.00018 0.00018 0.00000 -1.10731 D18 0.93616 0.00000 -0.00016 0.00021 0.00005 0.93621 D19 3.05426 0.00000 -0.00024 0.00021 -0.00004 3.05422 D20 1.22210 0.00000 -0.00001 0.00050 0.00050 1.22260 D21 -1.90981 0.00000 -0.00013 0.00017 0.00004 -1.90977 D22 -0.88391 0.00000 -0.00004 0.00052 0.00047 -0.88344 D23 2.26736 0.00000 -0.00017 0.00019 0.00002 2.26738 D24 -2.94977 0.00000 -0.00008 0.00054 0.00046 -2.94931 D25 0.20150 0.00000 -0.00021 0.00021 0.00000 0.20151 D26 -0.01772 0.00000 0.00004 0.00010 0.00015 -0.01757 D27 3.12778 0.00000 0.00000 0.00017 0.00018 3.12795 D28 3.13387 -0.00001 -0.00009 -0.00024 -0.00032 3.13355 D29 -0.00382 -0.00001 -0.00012 -0.00017 -0.00029 -0.00411 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.257929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8495 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8684 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5326 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4295 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0358 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8695 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.445 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3881 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9476 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3083 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7724 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3067 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7724 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3873 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9481 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8657 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4509 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0362 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4269 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5346 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8493 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8689 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2815 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5486 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9975 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2416 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2124 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 129.9094 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 11.5463 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4193 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -50.6193 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -168.9825 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0519 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.9067 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 174.9891 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.653 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.473 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.4446 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.9132 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.4442 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 53.6381 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 174.996 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0214 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4239 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -50.6445 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 129.9101 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -169.0095 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 11.5452 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0153 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2084 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.5576 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990245 -0.177075 -0.864459 2 1 0 -2.446183 -0.738027 -1.602347 3 1 0 -4.059826 -0.184647 -0.955022 4 6 0 -2.378609 0.485631 0.094518 5 1 0 -2.959819 1.040886 0.809349 6 6 0 -0.881432 0.522162 0.286192 7 1 0 -0.547979 1.549538 0.391217 8 1 0 -0.395245 0.100570 -0.586895 9 6 0 -0.425784 -0.270432 1.544426 10 1 0 -0.767368 -1.295562 1.443722 11 1 0 0.658303 -0.281001 1.576635 12 6 0 -0.961028 0.325331 2.824365 13 1 0 -2.019260 0.221594 2.987094 14 6 0 -0.225747 0.953948 3.717158 15 1 0 0.835502 1.072880 3.595641 16 1 0 -0.652006 1.373191 4.608668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073435 1.824583 0.000000 4 C 1.316402 2.093145 2.092199 0.000000 5 H 2.070263 3.040499 2.413494 1.075684 0.000000 6 C 2.502004 2.757372 3.484592 1.509839 2.205099 7 H 3.243853 3.579167 4.141597 2.138022 2.500107 8 H 2.624530 2.437363 3.694052 2.132212 3.067692 9 C 3.519645 3.768665 4.411446 2.547035 2.946392 10 H 3.394097 3.522471 4.222367 2.754831 3.266230 11 H 4.391087 4.466837 5.355307 3.465145 3.927712 12 C 4.239995 4.788757 4.913898 3.080145 2.927024 13 H 3.992018 4.708089 4.457490 2.926746 2.509674 14 C 5.469266 6.007516 6.150270 4.240006 3.992249 15 H 6.007597 6.408426 6.801040 4.788865 4.708387 16 H 6.150269 6.800957 6.707812 4.913905 4.457718 6 7 8 9 10 6 C 0.000000 7 H 1.085230 0.000000 8 H 1.084619 1.754862 0.000000 9 C 1.555305 2.158035 2.163586 0.000000 10 H 2.158009 3.041462 2.492200 1.085224 0.000000 11 H 2.163585 2.492229 2.436477 1.084617 1.754860 12 C 2.547038 2.754906 3.465158 1.509856 2.137984 13 H 2.946162 3.265989 3.927527 2.205118 2.500199 14 C 3.519643 3.394178 4.391111 2.501976 3.243787 15 H 3.768767 3.522720 4.466959 2.757319 3.579031 16 H 4.411426 4.222418 5.355311 3.484573 4.141550 11 12 13 14 15 11 H 0.000000 12 C 2.132301 0.000000 13 H 3.067792 1.075685 0.000000 14 C 2.624592 1.316387 2.070272 0.000000 15 H 2.437371 2.093136 3.040508 1.074785 0.000000 16 H 3.694115 2.092186 2.413516 1.073429 1.824580 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 2.727517 -0.366318 0.197152 2 1 0 3.166843 0.570546 0.487717 3 1 0 3.337477 -1.239320 0.331604 4 6 0 1.510626 -0.438484 -0.299722 5 1 0 1.110294 -1.395252 -0.585073 6 6 0 0.597626 0.747639 -0.497608 7 1 0 0.200402 0.742908 -1.507516 8 1 0 1.162346 1.664083 -0.364869 9 6 0 -0.597644 0.747675 0.497531 10 1 0 -0.200394 0.742929 1.507423 11 1 0 -1.162308 1.664152 0.364793 12 6 0 -1.510622 -0.438501 0.299739 13 1 0 -1.110088 -1.395302 0.584698 14 6 0 -2.727524 -0.366339 -0.197070 15 1 0 -3.166964 0.570560 -0.487372 16 1 0 -3.337475 -1.239339 -0.331535 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9362571 1.6563849 1.5527213 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53461 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33533 0.34623 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39774 0.45086 0.49785 0.52815 Alpha virt. eigenvalues -- 0.58399 0.61658 0.85083 0.89120 0.94308 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01037 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09215 1.09386 1.11381 1.11963 1.13218 Alpha virt. eigenvalues -- 1.19802 1.20944 1.28288 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37780 1.39429 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45673 1.63143 1.64855 1.67812 Alpha virt. eigenvalues -- 1.72743 1.76911 1.99122 2.09023 2.35752 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196551 0.399738 0.396486 0.541320 -0.041785 -0.081023 2 H 0.399738 0.469891 -0.021694 -0.054865 0.002280 -0.001877 3 H 0.396486 -0.021694 0.466160 -0.051308 -0.001998 0.002588 4 C 0.541320 -0.054865 -0.051308 5.292921 0.398317 0.269556 5 H -0.041785 0.002280 -0.001998 0.398317 0.454070 -0.038324 6 C -0.081023 -0.001877 0.002588 0.269556 -0.038324 5.452920 7 H 0.001476 0.000056 -0.000060 -0.046023 -0.000703 0.382234 8 H 0.001128 0.002309 0.000060 -0.050745 0.002160 0.391614 9 C 0.000615 0.000052 -0.000067 -0.089716 -0.000599 0.249703 10 H 0.001359 0.000085 -0.000012 -0.000136 0.000242 -0.048027 11 H -0.000035 -0.000002 0.000001 0.003776 -0.000032 -0.039387 12 C 0.000114 0.000000 0.000002 0.000235 0.001726 -0.089713 13 H 0.000110 0.000000 -0.000002 0.001728 0.000275 -0.000601 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001128 0.000615 0.001359 -0.000035 0.000114 2 H 0.000056 0.002309 0.000052 0.000085 -0.000002 0.000000 3 H -0.000060 0.000060 -0.000067 -0.000012 0.000001 0.000002 4 C -0.046023 -0.050745 -0.089716 -0.000136 0.003776 0.000235 5 H -0.000703 0.002160 -0.000599 0.000242 -0.000032 0.001726 6 C 0.382234 0.391614 0.249703 -0.048027 -0.039387 -0.089713 7 H 0.503021 -0.022055 -0.048022 0.003401 -0.000591 -0.000136 8 H -0.022055 0.496410 -0.039388 -0.000591 -0.002238 0.003776 9 C -0.048022 -0.039388 5.452902 0.382229 0.391614 0.269573 10 H 0.003401 -0.000591 0.382229 0.503037 -0.022055 -0.046032 11 H -0.000591 -0.002238 0.391614 -0.022055 0.496399 -0.050729 12 C -0.000136 0.003776 0.269573 -0.046032 -0.050729 5.292912 13 H 0.000242 -0.000032 -0.038321 -0.000703 0.002159 0.398317 14 C 0.001359 -0.000035 -0.081033 0.001477 0.001130 0.541310 15 H 0.000085 -0.000002 -0.001878 0.000056 0.002309 -0.054866 16 H -0.000012 0.000001 0.002588 -0.000060 0.000060 -0.051309 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001728 0.000114 0.000000 0.000002 5 H 0.000275 0.000110 0.000000 -0.000002 6 C -0.000601 0.000614 0.000052 -0.000067 7 H 0.000242 0.001359 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038321 -0.081033 -0.001878 0.002588 10 H -0.000703 0.001477 0.000056 -0.000060 11 H 0.002159 0.001130 0.002309 0.000060 12 C 0.398317 0.541310 -0.054866 -0.051309 13 H 0.454058 -0.041782 0.002280 -0.001997 14 C -0.041782 5.196559 0.399741 0.396486 15 H 0.002280 0.399741 0.469892 -0.021694 16 H -0.001997 0.396486 -0.021694 0.466164 Mulliken charges: 1 1 C -0.416055 2 H 0.204026 3 H 0.209844 4 C -0.215176 5 H 0.224263 6 C -0.450263 7 H 0.225729 8 H 0.217628 9 C -0.450253 10 H 0.225730 11 H 0.217624 12 C -0.215179 13 H 0.224268 14 C -0.416050 15 H 0.204025 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002185 4 C 0.009087 6 C -0.006906 9 C -0.006900 12 C 0.009089 14 C -0.002185 Electronic spatial extent (au): = 815.8453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1281 Z= -0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5658 ZZ= -41.5244 XY= -0.0004 XZ= 2.1791 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1374 YY= 2.4106 ZZ= -2.5480 XY= -0.0004 XZ= 2.1791 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -1.6801 ZZZ= -0.0008 XYY= 0.0000 XXY= -0.4894 XXZ= 0.0017 XZZ= 0.0014 YZZ= 1.2951 YYZ= -0.0006 XYZ= 0.7482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3753 YYYY= -147.3052 ZZZZ= -92.3620 XXXY= -0.0043 XXXZ= 35.2151 YYYX= -0.0009 YYYZ= 0.0014 ZZZX= 2.2385 ZZZY= 0.0009 XXYY= -156.3715 XXZZ= -180.4138 YYZZ= -42.7022 XXYZ= 0.0020 YYXZ= 1.9384 ZZXY= -0.0005 N-N= 2.164684438331D+02 E-N=-9.711239963022D+02 KE= 2.312816258228D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|JRH111|21-Oct-2013 |0||# opt hf/3-21g geom=connectivity||JH_cope_gauche_opt_HF321G||0,1|C ,-2.9902448516,-0.1770748187,-0.8644591056|H,-2.4461832655,-0.73802727 71,-1.6023468454|H,-4.059825956,-0.1846468592,-0.955021995|C,-2.378608 938,0.4856309499,0.0945183795|H,-2.9598187243,1.0408864732,0.809349406 8|C,-0.8814318836,0.522161994,0.2861919373|H,-0.5479785075,1.549538386 9,0.3912167004|H,-0.3952445628,0.1005699411,-0.5868946681|C,-0.4257842 073,-0.270431725,1.5444261954|H,-0.7673675505,-1.2955615048,1.44372176 03|H,0.6583032553,-0.2810014216,1.5766347048|C,-0.961028309,0.32533149 24,2.8243652161|H,-2.019260469,0.2215943957,2.9870942441|C,-0.22574724 62,0.9539476839,3.7171580053|H,0.8355023784,1.0728798521,3.5956406487| H,-0.6520055827,1.3731914871,4.6086675354||Version=EM64W-G09RevD.01|St ate=1-A|HF=-231.6915303|RMSD=1.682e-009|RMSF=1.221e-005|Dipole=0.04316 32,-0.0118446,-0.0231694|Quadrupole=1.5276996,-1.2217547,-0.3059448,0. 1969179,-0.5953819,1.9175454|PG=C01 [X(C6H10)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:28:43 2013.