Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linka ge}.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.27584 -0.96978 -0.13293 C -1.69692 0.13545 0.28721 H -3.0072 -1.48637 0.45914 H -2.04357 -1.40218 -1.08873 C -0.65968 0.91658 -0.48211 H -1.95529 0.53934 1.25189 C 0.70273 0.95811 0.26258 H -0.51541 0.48322 -1.46477 H -1.01016 1.93652 -0.61553 H 1.36273 1.65967 -0.23547 H 0.5357 1.32566 1.27198 C 1.35235 -0.40221 0.31696 C 2.53787 -0.68346 -0.18127 H 0.77246 -1.17437 0.78952 H 3.14294 0.06146 -0.66521 H 2.95473 -1.67112 -0.12547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0745 estimate D2E/DX2 ! ! R4 R(2,5) 1.5093 estimate D2E/DX2 ! ! R5 R(2,6) 1.0773 estimate D2E/DX2 ! ! R6 R(5,7) 1.5532 estimate D2E/DX2 ! ! R7 R(5,8) 1.0836 estimate D2E/DX2 ! ! R8 R(5,9) 1.0867 estimate D2E/DX2 ! ! R9 R(7,10) 1.0844 estimate D2E/DX2 ! ! R10 R(7,11) 1.0871 estimate D2E/DX2 ! ! R11 R(7,12) 1.5085 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0748 estimate D2E/DX2 ! ! R15 R(13,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8435 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7811 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3751 estimate D2E/DX2 ! ! A4 A(1,2,5) 125.0324 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.6738 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2929 estimate D2E/DX2 ! ! A7 A(2,5,7) 111.8559 estimate D2E/DX2 ! ! A8 A(2,5,8) 110.2887 estimate D2E/DX2 ! ! A9 A(2,5,9) 109.0679 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.1896 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4618 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.8761 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.3276 estimate D2E/DX2 ! ! A14 A(5,7,11) 108.6285 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.7724 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.5324 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.7484 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.7294 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.5324 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5477 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9133 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.9613 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.778 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2607 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.8331 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.1822 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.3372 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9881 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -117.2084 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 4.5177 estimate D2E/DX2 ! ! D7 D(1,2,5,9) 122.8149 estimate D2E/DX2 ! ! D8 D(6,2,5,7) 62.4561 estimate D2E/DX2 ! ! D9 D(6,2,5,8) -175.8179 estimate D2E/DX2 ! ! D10 D(6,2,5,9) -57.5206 estimate D2E/DX2 ! ! D11 D(2,5,7,10) -170.5997 estimate D2E/DX2 ! ! D12 D(2,5,7,11) -53.5272 estimate D2E/DX2 ! ! D13 D(2,5,7,12) 67.6874 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 67.044 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -175.8835 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -54.6689 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -50.2686 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 66.8039 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -171.9815 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 120.8694 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -58.197 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -0.6007 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -179.6671 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -118.5559 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 62.3777 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 0.6319 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -179.4379 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 179.6601 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -0.4097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.275841 -0.969776 -0.132928 2 6 0 -1.696916 0.135448 0.287208 3 1 0 -3.007197 -1.486371 0.459135 4 1 0 -2.043573 -1.402183 -1.088732 5 6 0 -0.659678 0.916582 -0.482111 6 1 0 -1.955287 0.539337 1.251892 7 6 0 0.702735 0.958114 0.262578 8 1 0 -0.515411 0.483219 -1.464768 9 1 0 -1.010164 1.936518 -0.615526 10 1 0 1.362730 1.659667 -0.235474 11 1 0 0.535695 1.325663 1.271982 12 6 0 1.352347 -0.402211 0.316965 13 6 0 2.537866 -0.683459 -0.181270 14 1 0 0.772461 -1.174369 0.789516 15 1 0 3.142937 0.061455 -0.665209 16 1 0 2.954728 -1.671124 -0.125470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316506 0.000000 3 H 1.073448 2.092054 0.000000 4 H 1.074470 2.092292 1.825254 0.000000 5 C 2.508438 1.509266 3.488692 2.767639 0.000000 6 H 2.073138 1.077264 2.416292 3.042336 2.197199 7 C 3.570028 2.536870 4.447216 3.865131 1.553208 8 H 2.642747 2.141569 3.713447 2.455895 1.083620 9 H 3.206460 2.128476 4.105996 3.526865 1.086696 10 H 4.490400 3.458016 5.429208 4.658956 2.168672 11 H 3.891986 2.714949 4.595687 4.434719 2.161737 12 C 3.699768 3.096445 4.494579 3.808963 2.534952 13 C 4.822458 4.338602 5.639372 4.725424 3.588165 14 H 3.191380 2.840028 3.806877 3.392603 2.835512 15 H 5.541653 4.933229 6.440813 5.405691 3.901877 16 H 5.277386 5.007174 5.993367 5.097373 4.459523 6 7 8 9 10 6 H 0.000000 7 C 2.866914 0.000000 8 H 3.075164 2.166363 0.000000 9 H 2.516470 2.159251 1.754443 0.000000 10 H 3.804817 1.084356 2.534287 2.419031 0.000000 11 H 2.612222 1.087148 3.050302 2.515057 1.751562 12 C 3.563853 1.508456 2.728934 3.452630 2.134629 13 C 4.872126 2.501893 3.511554 4.431859 2.621855 14 H 3.254411 2.197727 3.080261 3.850910 3.070958 15 H 5.467681 2.760321 3.768380 4.557036 2.430656 16 H 5.558013 3.483525 4.298462 5.382899 3.693336 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 C 3.187037 1.316356 0.000000 14 H 2.557145 1.075081 2.073662 0.000000 15 H 3.485490 2.094245 1.074805 3.043459 0.000000 16 H 4.096989 2.091294 1.073484 2.417902 1.824437 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 2.275841 -0.969776 0.132928 2 6 0 1.696916 0.135448 -0.287208 3 1 0 3.007197 -1.486371 -0.459135 4 1 0 2.043573 -1.402183 1.088732 5 6 0 0.659678 0.916582 0.482111 6 1 0 1.955287 0.539337 -1.251892 7 6 0 -0.702735 0.958114 -0.262578 8 1 0 0.515411 0.483219 1.464768 9 1 0 1.010164 1.936518 0.615526 10 1 0 -1.362730 1.659667 0.235474 11 1 0 -0.535695 1.325663 -1.271982 12 6 0 -1.352347 -0.402211 -0.316965 13 6 0 -2.537866 -0.683459 0.181270 14 1 0 -0.772461 -1.174369 -0.789516 15 1 0 -3.142937 0.061455 0.665209 16 1 0 -2.954728 -1.671124 0.125470 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073726 1.9303132 1.6596354 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6653168544 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609143251 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 ********************************************************************** 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) (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 -- -10.18375 -10.18343 -10.18311 -10.17807 -10.17103 Alpha occ. eigenvalues -- -10.16751 -0.81075 -0.76791 -0.71254 -0.63088 Alpha occ. eigenvalues -- -0.56118 -0.54630 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42871 -0.39131 -0.36968 -0.36082 -0.33497 Alpha occ. eigenvalues -- -0.32699 -0.26017 -0.24719 Alpha virt. eigenvalues -- 0.02288 0.03388 0.11777 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17745 0.18532 0.19425 Alpha virt. eigenvalues -- 0.19712 0.20484 0.23478 0.29615 0.30828 Alpha virt. eigenvalues -- 0.37469 0.38057 0.49148 0.49638 0.52748 Alpha virt. eigenvalues -- 0.53627 0.55804 0.58052 0.61915 0.63034 Alpha virt. eigenvalues -- 0.64235 0.66513 0.68011 0.69394 0.70682 Alpha virt. eigenvalues -- 0.72681 0.76246 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89827 0.90786 0.93346 0.94107 Alpha virt. eigenvalues -- 0.94859 0.98076 0.99096 1.00421 1.07893 Alpha virt. eigenvalues -- 1.14621 1.15601 1.24297 1.28947 1.39077 Alpha virt. eigenvalues -- 1.42133 1.48836 1.51407 1.57844 1.63379 Alpha virt. eigenvalues -- 1.68714 1.71512 1.81146 1.85464 1.87401 Alpha virt. eigenvalues -- 1.89777 1.96324 1.99662 2.00359 2.06601 Alpha virt. eigenvalues -- 2.10223 2.19123 2.20763 2.25222 2.25889 Alpha virt. eigenvalues -- 2.35239 2.38455 2.44549 2.50472 2.51707 Alpha virt. eigenvalues -- 2.58183 2.62379 2.79502 2.80842 2.89536 Alpha virt. eigenvalues -- 2.91161 4.12436 4.14805 4.19067 4.34165 Alpha virt. eigenvalues -- 4.42718 4.50700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994795 0.694965 0.365885 0.370989 -0.035701 -0.049096 2 C 0.694965 4.755289 -0.025160 -0.034594 0.403850 0.368512 3 H 0.365885 -0.025160 0.571032 -0.045459 0.005512 -0.009056 4 H 0.370989 -0.034594 -0.045459 0.570919 -0.013594 0.006636 5 C -0.035701 0.403850 0.005512 -0.013594 5.050836 -0.058924 6 H -0.049096 0.368512 -0.009056 0.006636 -0.058924 0.612298 7 C -0.002055 -0.047656 -0.000137 0.000264 0.346141 -0.001331 8 H -0.006637 -0.038783 0.000056 0.006950 0.367779 0.005509 9 H 0.001384 -0.033339 -0.000230 0.000179 0.360656 -0.002276 10 H -0.000089 0.004439 0.000004 -0.000010 -0.029117 -0.000072 11 H 0.000289 -0.005791 0.000003 0.000030 -0.045345 0.004525 12 C 0.000249 -0.004704 -0.000036 0.000060 -0.047694 -0.000469 13 C 0.000183 0.000240 0.000001 -0.000015 -0.001641 -0.000012 14 H 0.002922 0.008775 0.000047 0.000088 -0.003634 0.000161 15 H -0.000002 0.000010 0.000000 0.000000 0.000169 0.000000 16 H 0.000003 0.000003 0.000000 0.000000 -0.000131 0.000000 7 8 9 10 11 12 1 C -0.002055 -0.006637 0.001384 -0.000089 0.000289 0.000249 2 C -0.047656 -0.038783 -0.033339 0.004439 -0.005791 -0.004704 3 H -0.000137 0.000056 -0.000230 0.000004 0.000003 -0.000036 4 H 0.000264 0.006950 0.000179 -0.000010 0.000030 0.000060 5 C 0.346141 0.367779 0.360656 -0.029117 -0.045345 -0.047694 6 H -0.001331 0.005509 -0.002276 -0.000072 0.004525 -0.000469 7 C 5.064325 -0.036830 -0.036938 0.364093 0.367110 0.398318 8 H -0.036830 0.585845 -0.033934 -0.002007 0.005886 -0.002365 9 H -0.036938 -0.033934 0.600800 -0.003790 -0.001909 0.005493 10 H 0.364093 -0.002007 -0.003790 0.594702 -0.034810 -0.039342 11 H 0.367110 0.005886 -0.001909 -0.034810 0.601714 -0.035588 12 C 0.398318 -0.002365 0.005493 -0.039342 -0.035588 4.759366 13 C -0.034992 0.001737 -0.000020 -0.006395 0.000530 0.696071 14 H -0.059331 0.000063 0.000070 0.005614 -0.001231 0.368313 15 H -0.013633 0.000071 -0.000019 0.007402 0.000220 -0.034571 16 H 0.005516 -0.000062 0.000004 0.000043 -0.000234 -0.026527 13 14 15 16 1 C 0.000183 0.002922 -0.000002 0.000003 2 C 0.000240 0.008775 0.000010 0.000003 3 H 0.000001 0.000047 0.000000 0.000000 4 H -0.000015 0.000088 0.000000 0.000000 5 C -0.001641 -0.003634 0.000169 -0.000131 6 H -0.000012 0.000161 0.000000 0.000000 7 C -0.034992 -0.059331 -0.013633 0.005516 8 H 0.001737 0.000063 0.000071 -0.000062 9 H -0.000020 0.000070 -0.000019 0.000004 10 H -0.006395 0.005614 0.007402 0.000043 11 H 0.000530 -0.001231 0.000220 -0.000234 12 C 0.696071 0.368313 -0.034571 -0.026527 13 C 4.997329 -0.046914 0.369150 0.368021 14 H -0.046914 0.593105 0.006397 -0.008494 15 H 0.369150 0.006397 0.578648 -0.046153 16 H 0.368021 -0.008494 -0.046153 0.571580 Mulliken charges: 1 1 C -0.338083 2 C -0.046055 3 H 0.137538 4 H 0.137558 5 C -0.299162 6 H 0.123596 7 C -0.312865 8 H 0.146723 9 H 0.143868 10 H 0.139337 11 H 0.144603 12 C -0.036574 13 C -0.343273 14 H 0.134048 15 H 0.132311 16 H 0.136432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062987 2 C 0.077541 5 C -0.008572 7 C -0.028925 12 C 0.097474 13 C -0.074531 Electronic spatial extent (au): = 769.8330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1665 Y= 0.3533 Z= -0.0788 Tot= 0.3984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0795 YY= -36.6564 ZZ= -38.0409 XY= -0.6063 XZ= -1.6765 YZ= -0.1266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1539 YY= 1.2692 ZZ= -0.1153 XY= -0.6063 XZ= -1.6765 YZ= -0.1266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8544 YYY= -0.1063 ZZZ= -0.2190 XYY= -0.1622 XXY= -3.5144 XXZ= 0.5140 XZZ= 3.2213 YZZ= 0.7191 YYZ= 0.0077 XYZ= -1.4400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9660 YYYY= -213.7124 ZZZZ= -91.1907 XXXY= -8.4252 XXXZ= -23.9097 YYYX= 3.4381 YYYZ= 1.1500 ZZZX= -1.3453 ZZZY= -2.0991 XXYY= -149.1178 XXZZ= -142.7373 YYZZ= -51.2166 XXYZ= 1.4416 YYXZ= 0.2715 ZZXY= -2.7092 N-N= 2.176653168544D+02 E-N=-9.775663863952D+02 KE= 2.325027032856D+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 -0.005879737 -0.009839467 -0.002411290 2 6 0.011813555 0.015274018 -0.005839476 3 1 -0.006857044 -0.004998213 0.005379218 4 1 0.002140232 -0.003925299 -0.008889081 5 6 0.001373061 -0.004657041 0.013247731 6 1 -0.002556346 0.003479639 0.009323188 7 6 -0.004450042 -0.010914950 -0.006674239 8 1 0.000437630 -0.002818760 -0.007882582 9 1 -0.002344873 0.007893589 -0.001618641 10 1 0.005202653 0.005631587 -0.003056949 11 1 -0.001048744 0.003632915 0.007672182 12 6 -0.012347778 0.014966595 0.004290408 13 6 0.010171192 -0.003743366 -0.004008900 14 1 -0.005336732 -0.007804825 0.004531694 15 1 0.005580684 0.007004655 -0.004444449 16 1 0.004102288 -0.009181077 0.000381185 ------------------------------------------------------------------- Cartesian Forces: Max 0.015274018 RMS 0.007002650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022301162 RMS 0.005355997 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 --- 0.00230 0.00643 0.00654 0.01712 0.01720 Eigenvalues --- 0.03193 0.03193 0.03195 0.03195 0.04157 Eigenvalues --- 0.04157 0.05425 0.05439 0.09171 0.09178 Eigenvalues --- 0.12727 0.12727 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27380 0.31424 0.31506 Eigenvalues --- 0.35144 0.35197 0.35473 0.35560 0.36327 Eigenvalues --- 0.36595 0.36629 0.36671 0.36793 0.36798 Eigenvalues --- 0.62810 0.62848 RFO step: Lambda=-4.38321748D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03820081 RMS(Int)= 0.00020272 Iteration 2 RMS(Cart)= 0.00033948 RMS(Int)= 0.00002532 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48784 0.02230 0.00000 0.03526 0.03526 2.52310 R2 2.02852 0.01004 0.00000 0.02697 0.02697 2.05549 R3 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R4 2.85210 -0.00032 0.00000 -0.00101 -0.00101 2.85109 R5 2.03573 0.01027 0.00000 0.02792 0.02792 2.06366 R6 2.93514 0.00101 0.00000 0.00363 0.00363 2.93876 R7 2.04774 0.00833 0.00000 0.02315 0.02315 2.07090 R8 2.05356 0.00836 0.00000 0.02347 0.02347 2.07703 R9 2.04914 0.00821 0.00000 0.02287 0.02287 2.07201 R10 2.05441 0.00851 0.00000 0.02393 0.02393 2.07834 R11 2.85057 -0.00016 0.00000 -0.00049 -0.00049 2.85008 R12 2.48755 0.02220 0.00000 0.03508 0.03508 2.52263 R13 2.03161 0.01048 0.00000 0.02829 0.02829 2.05990 R14 2.03109 0.01000 0.00000 0.02697 0.02697 2.05805 R15 2.02859 0.01006 0.00000 0.02702 0.02702 2.05561 A1 2.12657 0.00035 0.00000 0.00214 0.00214 2.12871 A2 2.12548 -0.00024 0.00000 -0.00144 -0.00144 2.12404 A3 2.03113 -0.00012 0.00000 -0.00071 -0.00071 2.03042 A4 2.18223 0.00174 0.00000 0.00773 0.00773 2.18996 A5 2.08870 -0.00123 0.00000 -0.00607 -0.00608 2.08263 A6 2.01224 -0.00051 0.00000 -0.00167 -0.00167 2.01057 A7 1.95225 0.00431 0.00000 0.02230 0.02225 1.97451 A8 1.92490 -0.00161 0.00000 -0.00508 -0.00520 1.91970 A9 1.90359 -0.00089 0.00000 -0.00241 -0.00240 1.90119 A10 1.90572 -0.00053 0.00000 0.00203 0.00197 1.90769 A11 1.89302 -0.00155 0.00000 -0.00810 -0.00811 1.88490 A12 1.88279 0.00013 0.00000 -0.00995 -0.00999 1.87281 A13 1.90813 -0.00085 0.00000 -0.00165 -0.00169 1.90644 A14 1.89593 -0.00129 0.00000 -0.00508 -0.00513 1.89080 A15 1.95080 0.00430 0.00000 0.02245 0.02240 1.97320 A16 1.87680 0.00008 0.00000 -0.01086 -0.01091 1.86589 A17 1.91547 -0.00142 0.00000 -0.00474 -0.00480 1.91067 A18 1.91514 -0.00097 0.00000 -0.00140 -0.00143 1.91371 A19 2.17350 0.00129 0.00000 0.00576 0.00576 2.17926 A20 2.01669 -0.00021 0.00000 -0.00025 -0.00025 2.01644 A21 2.09288 -0.00108 0.00000 -0.00552 -0.00552 2.08736 A22 2.12863 -0.00030 0.00000 -0.00180 -0.00180 2.12682 A23 2.12543 0.00040 0.00000 0.00244 0.00244 2.12787 A24 2.02913 -0.00011 0.00000 -0.00064 -0.00064 2.02849 D1 3.13868 -0.00003 0.00000 -0.00138 -0.00138 3.13730 D2 0.00318 0.00002 0.00000 0.00097 0.00096 0.00414 D3 -0.00589 -0.00008 0.00000 -0.00277 -0.00277 -0.00865 D4 -3.14138 -0.00003 0.00000 -0.00042 -0.00043 3.14138 D5 -2.04567 -0.00038 0.00000 -0.01149 -0.01147 -2.05714 D6 0.07885 0.00075 0.00000 0.00277 0.00275 0.08160 D7 2.14352 -0.00058 0.00000 -0.01384 -0.01384 2.12969 D8 1.09006 -0.00043 0.00000 -0.01376 -0.01374 1.07632 D9 -3.06860 0.00070 0.00000 0.00050 0.00048 -3.06812 D10 -1.00392 -0.00063 0.00000 -0.01610 -0.01611 -1.02003 D11 -2.97753 0.00049 0.00000 0.00887 0.00891 -2.96861 D12 -0.93423 -0.00062 0.00000 -0.00794 -0.00789 -0.94212 D13 1.18137 0.00003 0.00000 0.00119 0.00122 1.18258 D14 1.17014 0.00002 0.00000 -0.00096 -0.00098 1.16916 D15 -3.06975 -0.00108 0.00000 -0.01777 -0.01779 -3.08753 D16 -0.95415 -0.00043 0.00000 -0.00864 -0.00868 -0.96283 D17 -0.87735 0.00103 0.00000 0.01438 0.01437 -0.86298 D18 1.16595 -0.00007 0.00000 -0.00243 -0.00243 1.16351 D19 -3.00164 0.00058 0.00000 0.00670 0.00667 -2.99497 D20 2.10957 0.00009 0.00000 0.00049 0.00047 2.11004 D21 -1.01573 0.00011 0.00000 0.00137 0.00135 -1.01438 D22 -0.01048 -0.00072 0.00000 -0.00910 -0.00909 -0.01958 D23 -3.13578 -0.00070 0.00000 -0.00822 -0.00821 3.13919 D24 -2.06919 0.00061 0.00000 0.00780 0.00781 -2.06138 D25 1.08870 0.00063 0.00000 0.00868 0.00869 1.09739 D26 0.01103 0.00005 0.00000 0.00160 0.00160 0.01263 D27 -3.13178 0.00003 0.00000 0.00097 0.00097 -3.13081 D28 3.13566 0.00004 0.00000 0.00074 0.00074 3.13640 D29 -0.00715 0.00001 0.00000 0.00011 0.00011 -0.00704 Item Value Threshold Converged? Maximum Force 0.022301 0.000450 NO RMS Force 0.005356 0.000300 NO Maximum Displacement 0.137176 0.001800 NO RMS Displacement 0.038344 0.001200 NO Predicted change in Energy=-2.219388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329464 -0.969157 -0.144000 2 6 0 -1.717239 0.136579 0.286341 3 1 0 -3.079787 -1.481737 0.453839 4 1 0 -2.106559 -1.404835 -1.116460 5 6 0 -0.664523 0.906265 -0.472368 6 1 0 -1.970878 0.540513 1.268713 7 6 0 0.707558 0.947541 0.258461 8 1 0 -0.530545 0.473698 -1.470300 9 1 0 -1.008207 1.941393 -0.608195 10 1 0 1.366576 1.660823 -0.250603 11 1 0 0.545979 1.331568 1.276299 12 6 0 1.381611 -0.399962 0.325929 13 6 0 2.585081 -0.677374 -0.180734 14 1 0 0.810082 -1.187108 0.817832 15 1 0 3.185371 0.079402 -0.683751 16 1 0 3.022377 -1.671098 -0.113212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335165 0.000000 3 H 1.087720 2.122155 0.000000 4 H 1.088660 2.120231 1.849034 0.000000 5 C 2.529242 1.508731 3.520500 2.799198 0.000000 6 H 2.098439 1.092039 2.446058 3.080883 2.207193 7 C 3.613753 2.556966 4.503726 3.917057 1.555127 8 H 2.660265 2.146551 3.744953 2.477480 1.095871 9 H 3.229938 2.135480 4.139707 3.558363 1.099116 10 H 4.537496 3.481601 5.490180 4.712816 2.178050 11 H 3.946993 2.744116 4.662329 4.499906 2.168878 12 C 3.783767 3.145205 4.592459 3.906096 2.555420 13 C 4.923336 4.403480 5.756772 4.839037 3.626691 14 H 3.290801 2.902065 3.917957 3.506521 2.867279 15 H 5.639522 4.997993 6.556178 5.513141 3.943357 16 H 5.397765 5.088349 6.131379 5.232914 4.512762 6 7 8 9 10 6 H 0.000000 7 C 2.891418 0.000000 8 H 3.095354 2.178541 0.000000 9 H 2.532189 2.163951 1.767912 0.000000 10 H 3.834321 1.096459 2.548724 2.417889 0.000000 11 H 2.638256 1.099809 3.072239 2.517677 1.764432 12 C 3.607287 1.508198 2.765151 3.473580 2.139964 13 C 4.933651 2.521574 3.563015 4.466809 2.637575 14 H 3.304801 2.209102 3.129074 3.889376 3.092240 15 H 5.532779 2.789441 3.818659 4.588988 2.448780 16 H 5.633253 3.514797 4.366359 5.435136 3.723204 11 12 13 14 15 11 H 0.000000 12 C 2.144687 0.000000 13 C 3.211968 1.334918 0.000000 14 H 2.573649 1.090052 2.099425 0.000000 15 H 3.517969 2.121978 1.089075 3.082336 0.000000 16 H 4.132710 2.121496 1.087784 2.448538 1.848333 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 2.331866 -0.963975 0.136580 2 6 0 1.716648 0.141888 -0.289143 3 1 0 3.081915 -1.473317 -0.464363 4 1 0 2.111814 -1.403012 1.108179 5 6 0 0.664055 0.907272 0.474075 6 1 0 1.967474 0.549270 -1.270813 7 6 0 -0.709621 0.948142 -0.253774 8 1 0 0.532976 0.471438 1.470970 9 1 0 1.006056 1.942637 0.612319 10 1 0 -1.368931 1.658626 0.258812 11 1 0 -0.550890 1.335549 -1.270780 12 6 0 -1.381253 -0.400432 -0.323918 13 6 0 -2.583137 -0.681665 0.184402 14 1 0 -0.809257 -1.184999 -0.819386 15 1 0 -3.183814 0.072443 0.690951 16 1 0 -3.018685 -1.676012 0.114782 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0457363 1.8626613 1.6128968 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5297761066 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linkage}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001019 -0.000639 -0.000825 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259023 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0104 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 0.000203416 0.000819493 0.000770558 2 6 0.001075082 -0.000030961 -0.001912879 3 1 0.000283377 0.000541476 -0.000126820 4 1 0.000217534 0.000316682 0.000218273 5 6 0.000330859 -0.001551493 0.002825906 6 1 -0.000407577 -0.000643595 0.000229416 7 6 -0.000628691 -0.002613611 -0.001981995 8 1 -0.000074374 0.000162711 -0.000598967 9 1 0.000088273 0.000431742 -0.000301744 10 1 -0.000090426 0.000553806 0.000006759 11 1 0.000139162 0.000434333 0.000516027 12 6 0.000230379 0.002074206 -0.000392728 13 6 -0.000971352 -0.000358090 0.000531385 14 1 0.000416036 -0.000588717 -0.000151396 15 1 -0.000440249 0.000038580 0.000147994 16 1 -0.000371449 0.000413440 0.000220214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825906 RMS 0.000883217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029306 RMS 0.000606809 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3651D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01709 0.01717 Eigenvalues --- 0.03193 0.03194 0.03195 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09393 Eigenvalues --- 0.12853 0.12884 0.15898 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21773 0.21976 Eigenvalues --- 0.22000 0.22011 0.27322 0.30924 0.31469 Eigenvalues --- 0.34852 0.35182 0.35425 0.35523 0.36322 Eigenvalues --- 0.36564 0.36645 0.36699 0.36795 0.37711 Eigenvalues --- 0.62829 0.66900 RFO step: Lambda=-1.02292949D-04 EMin= 2.29954584D-03 Quartic linear search produced a step of -0.02019. Iteration 1 RMS(Cart)= 0.01816318 RMS(Int)= 0.00013038 Iteration 2 RMS(Cart)= 0.00023719 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52310 -0.00199 -0.00071 -0.00162 -0.00233 2.52076 R2 2.05549 -0.00052 -0.00054 -0.00026 -0.00081 2.05469 R3 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R4 2.85109 -0.00189 0.00002 -0.00593 -0.00591 2.84518 R5 2.06366 0.00006 -0.00056 0.00133 0.00077 2.06442 R6 2.93876 -0.00203 -0.00007 -0.00711 -0.00718 2.93158 R7 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R8 2.07703 0.00042 -0.00047 0.00214 0.00166 2.07869 R9 2.07201 0.00030 -0.00046 0.00179 0.00133 2.07334 R10 2.07834 0.00061 -0.00048 0.00270 0.00221 2.08055 R11 2.85008 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R12 2.52263 -0.00197 -0.00071 -0.00160 -0.00231 2.52032 R13 2.05990 0.00014 -0.00057 0.00156 0.00099 2.06089 R14 2.05805 -0.00029 -0.00054 0.00036 -0.00018 2.05787 R15 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 A1 2.12871 -0.00019 -0.00004 -0.00108 -0.00113 2.12759 A2 2.12404 -0.00025 0.00003 -0.00160 -0.00157 2.12247 A3 2.03042 0.00044 0.00001 0.00268 0.00269 2.03311 A4 2.18996 -0.00008 -0.00016 -0.00004 -0.00020 2.18976 A5 2.08263 -0.00076 0.00012 -0.00496 -0.00484 2.07779 A6 2.01057 0.00084 0.00003 0.00501 0.00504 2.01561 A7 1.97451 0.00032 -0.00045 0.00319 0.00274 1.97725 A8 1.91970 -0.00015 0.00010 -0.00003 0.00007 1.91978 A9 1.90119 0.00016 0.00005 0.00177 0.00182 1.90301 A10 1.90769 0.00010 -0.00004 0.00139 0.00135 1.90904 A11 1.88490 -0.00030 0.00016 -0.00269 -0.00253 1.88237 A12 1.87281 -0.00015 0.00020 -0.00408 -0.00388 1.86893 A13 1.90644 -0.00033 0.00003 -0.00129 -0.00127 1.90517 A14 1.89080 -0.00001 0.00010 -0.00097 -0.00087 1.88993 A15 1.97320 0.00044 -0.00045 0.00379 0.00333 1.97653 A16 1.86589 -0.00012 0.00022 -0.00408 -0.00386 1.86203 A17 1.91067 0.00025 0.00010 0.00402 0.00412 1.91479 A18 1.91371 -0.00026 0.00003 -0.00198 -0.00195 1.91176 A19 2.17926 -0.00001 -0.00012 0.00018 0.00007 2.17933 A20 2.01644 0.00074 0.00001 0.00453 0.00454 2.02098 A21 2.08736 -0.00073 0.00011 -0.00469 -0.00458 2.08278 A22 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A23 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A24 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 D1 3.13730 0.00015 0.00003 0.00480 0.00483 -3.14105 D2 0.00414 0.00012 -0.00002 0.00353 0.00351 0.00766 D3 -0.00865 0.00007 0.00006 0.00242 0.00248 -0.00617 D4 3.14138 0.00005 0.00001 0.00115 0.00116 -3.14065 D5 -2.05714 -0.00017 0.00023 -0.00992 -0.00969 -2.06683 D6 0.08160 0.00008 -0.00006 -0.00589 -0.00594 0.07566 D7 2.12969 -0.00010 0.00028 -0.00980 -0.00953 2.12016 D8 1.07632 -0.00015 0.00028 -0.00873 -0.00845 1.06787 D9 -3.06812 0.00010 -0.00001 -0.00470 -0.00471 -3.07283 D10 -1.02003 -0.00008 0.00033 -0.00862 -0.00829 -1.02832 D11 -2.96861 0.00015 -0.00018 -0.02107 -0.02125 -2.98986 D12 -0.94212 -0.00019 0.00016 -0.02715 -0.02699 -0.96911 D13 1.18258 -0.00024 -0.00002 -0.02787 -0.02790 1.15469 D14 1.16916 0.00004 0.00002 -0.02428 -0.02426 1.14490 D15 -3.08753 -0.00029 0.00036 -0.03036 -0.03000 -3.11753 D16 -0.96283 -0.00034 0.00018 -0.03108 -0.03090 -0.99373 D17 -0.86298 0.00034 -0.00029 -0.01869 -0.01898 -0.88196 D18 1.16351 0.00000 0.00005 -0.02477 -0.02472 1.13879 D19 -2.99497 -0.00004 -0.00013 -0.02549 -0.02563 -3.02059 D20 2.11004 0.00004 -0.00001 0.00767 0.00766 2.11770 D21 -1.01438 0.00001 -0.00003 0.00581 0.00578 -1.00860 D22 -0.01958 -0.00002 0.00018 0.00382 0.00400 -0.01558 D23 3.13919 -0.00005 0.00017 0.00196 0.00212 3.14131 D24 -2.06138 0.00014 -0.00016 0.00757 0.00741 -2.05397 D25 1.09739 0.00011 -0.00018 0.00570 0.00553 1.10291 D26 0.01263 -0.00006 -0.00003 -0.00216 -0.00219 0.01044 D27 -3.13081 -0.00014 -0.00002 -0.00472 -0.00474 -3.13555 D28 3.13640 -0.00002 -0.00001 -0.00015 -0.00016 3.13624 D29 -0.00704 -0.00010 0.00000 -0.00271 -0.00271 -0.00975 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057387 0.001800 NO RMS Displacement 0.018140 0.001200 NO Predicted change in Energy=-5.279282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324324 -0.970367 -0.152219 2 6 0 -1.707437 0.126819 0.289371 3 1 0 -3.069663 -1.490181 0.444834 4 1 0 -2.110953 -1.388721 -1.134284 5 6 0 -0.666772 0.908402 -0.467593 6 1 0 -1.953083 0.510146 1.282427 7 6 0 0.709009 0.951070 0.247962 8 1 0 -0.541055 0.489368 -1.473392 9 1 0 -1.015248 1.944482 -0.590453 10 1 0 1.365003 1.658257 -0.274845 11 1 0 0.558315 1.350618 1.262757 12 6 0 1.377348 -0.394900 0.331109 13 6 0 2.577794 -0.682558 -0.173798 14 1 0 0.808365 -1.176920 0.835146 15 1 0 3.177210 0.066562 -0.688960 16 1 0 3.012923 -1.675565 -0.090272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333930 0.000000 3 H 1.087294 2.120028 0.000000 4 H 1.088576 2.118131 1.850143 0.000000 5 C 2.525215 1.505606 3.515623 2.794084 0.000000 6 H 2.094742 1.092447 2.439184 3.077516 2.208114 7 C 3.612918 2.553491 4.502980 3.916301 1.551327 8 H 2.656384 2.144580 3.740596 2.471192 1.096826 9 H 3.225225 2.134740 4.133927 3.550572 1.099997 10 H 4.531648 3.479012 5.486060 4.701593 2.174292 11 H 3.962163 2.752961 4.679889 4.513842 2.165757 12 C 3.777188 3.128871 4.581319 3.911943 2.552440 13 C 4.910607 4.385524 5.738357 4.837928 3.625559 14 H 3.291093 2.885631 3.910189 3.527879 2.867355 15 H 5.624073 4.982022 6.537000 5.502802 3.941307 16 H 5.383990 5.067002 6.108891 5.237016 4.512140 6 7 8 9 10 6 H 0.000000 7 C 2.889856 0.000000 8 H 3.096577 2.176899 0.000000 9 H 2.538609 2.159368 1.766862 0.000000 10 H 3.840956 1.097163 2.536902 2.418084 0.000000 11 H 2.648377 1.100980 3.071951 2.502632 1.763408 12 C 3.579928 1.505067 2.778205 3.470808 2.140744 13 C 4.906320 2.517733 3.576252 4.470447 2.638273 14 H 3.266779 2.209751 3.150682 3.886007 3.095182 15 H 5.513895 2.784276 3.823558 4.594888 2.447259 16 H 5.596681 3.510218 4.385284 5.438850 3.723449 11 12 13 14 15 11 H 0.000000 12 C 2.141406 0.000000 13 C 3.205588 1.333697 0.000000 14 H 2.575621 1.090574 2.096007 0.000000 15 H 3.509503 2.119668 1.088977 3.079055 0.000000 16 H 4.124751 2.119615 1.087372 2.442359 1.849439 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 2.328353 -0.961607 0.143707 2 6 0 1.706325 0.133213 -0.296542 3 1 0 3.072588 -1.479992 -0.455960 4 1 0 2.120514 -1.379345 1.127219 5 6 0 0.666703 0.912703 0.464003 6 1 0 1.946493 0.516004 -1.291143 7 6 0 -0.712320 0.950446 -0.245564 8 1 0 0.546622 0.494571 1.470866 9 1 0 1.012677 1.949952 0.584041 10 1 0 -1.368085 1.656370 0.279232 11 1 0 -0.567245 1.349153 -1.261508 12 6 0 -1.377071 -0.397576 -0.324100 13 6 0 -2.574446 -0.688106 0.186426 14 1 0 -0.808014 -1.178564 -0.829651 15 1 0 -3.173790 0.059907 0.703277 16 1 0 -3.007025 -1.682486 0.106047 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0293860 1.8723744 1.6192846 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7947095561 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linkage}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001938 -0.000759 -0.000355 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319761 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 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 -0.000233450 -0.000038818 0.000032375 2 6 0.000121244 0.000263716 -0.000343927 3 1 0.000187374 0.000175196 -0.000093087 4 1 0.000025779 0.000090709 0.000192559 5 6 0.000166135 -0.000202211 0.000720506 6 1 -0.000043800 -0.000248566 -0.000053771 7 6 -0.000324533 -0.000638013 -0.000412116 8 1 -0.000084116 0.000064492 -0.000028149 9 1 -0.000013844 -0.000003374 -0.000174162 10 1 -0.000057415 -0.000012412 0.000110198 11 1 0.000106355 0.000152362 0.000064381 12 6 0.000089569 0.000476690 0.000010188 13 6 0.000174698 -0.000227131 0.000076949 14 1 0.000203092 0.000023807 -0.000186943 15 1 -0.000180618 -0.000106516 0.000056286 16 1 -0.000136469 0.000230069 0.000028714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720506 RMS 0.000220461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577626 RMS 0.000157912 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.07D-05 DEPred=-5.28D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 5.6595D-01 2.5157D-01 Trust test= 1.15D+00 RLast= 8.39D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01702 0.01709 Eigenvalues --- 0.03144 0.03194 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04883 0.05394 0.09412 0.09469 Eigenvalues --- 0.12760 0.12939 0.14506 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20713 0.21971 Eigenvalues --- 0.22001 0.22023 0.27776 0.30986 0.31477 Eigenvalues --- 0.34914 0.35187 0.35507 0.35533 0.36340 Eigenvalues --- 0.36635 0.36654 0.36713 0.36795 0.37473 Eigenvalues --- 0.62828 0.66147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.61718765D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17868 -0.17868 Iteration 1 RMS(Cart)= 0.01141560 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00004764 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R2 2.05469 -0.00026 -0.00014 -0.00065 -0.00080 2.05389 R3 2.05711 -0.00020 -0.00003 -0.00048 -0.00051 2.05661 R4 2.84518 -0.00030 -0.00106 -0.00096 -0.00201 2.84317 R5 2.06442 -0.00013 0.00014 -0.00027 -0.00013 2.06430 R6 2.93158 -0.00023 -0.00128 -0.00072 -0.00200 2.92958 R7 2.07270 -0.00001 0.00032 0.00006 0.00039 2.07309 R8 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R9 2.07334 -0.00009 0.00024 -0.00022 0.00002 2.07336 R10 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R11 2.84416 -0.00029 -0.00106 -0.00089 -0.00195 2.84222 R12 2.52032 -0.00017 -0.00041 -0.00002 -0.00044 2.51989 R13 2.06089 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R14 2.05787 -0.00020 -0.00003 -0.00047 -0.00051 2.05736 R15 2.05483 -0.00026 -0.00014 -0.00065 -0.00079 2.05405 A1 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12699 A2 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A3 2.03311 0.00008 0.00048 0.00053 0.00101 2.03412 A4 2.18976 0.00006 -0.00003 0.00039 0.00036 2.19012 A5 2.07779 -0.00024 -0.00086 -0.00162 -0.00249 2.07530 A6 2.01561 0.00018 0.00090 0.00123 0.00213 2.01774 A7 1.97725 0.00046 0.00049 0.00311 0.00360 1.98085 A8 1.91978 -0.00017 0.00001 -0.00051 -0.00051 1.91927 A9 1.90301 -0.00013 0.00032 -0.00075 -0.00043 1.90258 A10 1.90904 -0.00004 0.00024 0.00057 0.00080 1.90985 A11 1.88237 -0.00012 -0.00045 -0.00062 -0.00107 1.88130 A12 1.86893 -0.00003 -0.00069 -0.00209 -0.00279 1.86614 A13 1.90517 -0.00015 -0.00023 -0.00097 -0.00120 1.90397 A14 1.88993 -0.00012 -0.00015 0.00021 0.00005 1.88998 A15 1.97653 0.00058 0.00060 0.00374 0.00433 1.98086 A16 1.86203 0.00000 -0.00069 -0.00208 -0.00278 1.85925 A17 1.91479 -0.00020 0.00074 -0.00154 -0.00080 1.91398 A18 1.91176 -0.00013 -0.00035 0.00032 -0.00003 1.91173 A19 2.17933 0.00016 0.00001 0.00087 0.00088 2.18021 A20 2.02098 0.00009 0.00081 0.00070 0.00151 2.02248 A21 2.08278 -0.00025 -0.00082 -0.00156 -0.00237 2.08041 A22 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A23 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12680 A24 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 D1 -3.14105 0.00001 0.00086 0.00021 0.00107 -3.13999 D2 0.00766 0.00000 0.00063 -0.00021 0.00041 0.00807 D3 -0.00617 0.00004 0.00044 0.00158 0.00202 -0.00415 D4 -3.14065 0.00003 0.00021 0.00115 0.00136 -3.13929 D5 -2.06683 -0.00008 -0.00173 -0.00866 -0.01040 -2.07723 D6 0.07566 0.00007 -0.00106 -0.00611 -0.00717 0.06849 D7 2.12016 -0.00013 -0.00170 -0.00937 -0.01107 2.10909 D8 1.06787 -0.00007 -0.00151 -0.00827 -0.00977 1.05809 D9 -3.07283 0.00007 -0.00084 -0.00571 -0.00655 -3.07937 D10 -1.02832 -0.00013 -0.00148 -0.00897 -0.01045 -1.03878 D11 -2.98986 0.00009 -0.00380 0.01264 0.00884 -2.98102 D12 -0.96911 -0.00006 -0.00482 0.00976 0.00494 -0.96417 D13 1.15469 0.00006 -0.00498 0.01276 0.00778 1.16247 D14 1.14490 0.00001 -0.00433 0.01070 0.00637 1.15127 D15 -3.11753 -0.00014 -0.00536 0.00783 0.00247 -3.11507 D16 -0.99373 -0.00001 -0.00552 0.01083 0.00531 -0.98843 D17 -0.88196 0.00013 -0.00339 0.01323 0.00983 -0.87213 D18 1.13879 -0.00001 -0.00442 0.01035 0.00593 1.14472 D19 -3.02059 0.00011 -0.00458 0.01335 0.00877 -3.01182 D20 2.11770 0.00000 0.00137 0.00385 0.00523 2.12293 D21 -1.00860 -0.00001 0.00103 0.00331 0.00434 -1.00425 D22 -0.01558 -0.00006 0.00071 0.00364 0.00435 -0.01123 D23 3.14131 -0.00006 0.00038 0.00310 0.00347 -3.13841 D24 -2.05397 0.00014 0.00132 0.00687 0.00819 -2.04578 D25 1.10291 0.00014 0.00099 0.00632 0.00731 1.11023 D26 0.01044 -0.00005 -0.00039 -0.00194 -0.00233 0.00811 D27 -3.13555 -0.00003 -0.00085 -0.00114 -0.00198 -3.13754 D28 3.13624 -0.00004 -0.00003 -0.00136 -0.00139 3.13485 D29 -0.00975 -0.00002 -0.00048 -0.00056 -0.00105 -0.01080 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037073 0.001800 NO RMS Displacement 0.011398 0.001200 NO Predicted change in Energy=-8.910319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338422 -0.963990 -0.152578 2 6 0 -1.710645 0.126178 0.290194 3 1 0 -3.086438 -1.478060 0.445331 4 1 0 -2.130571 -1.381672 -1.135815 5 6 0 -0.666647 0.900967 -0.467047 6 1 0 -1.951674 0.506748 1.285364 7 6 0 0.708962 0.944869 0.246468 8 1 0 -0.542994 0.479339 -1.472241 9 1 0 -1.012269 1.937657 -0.594902 10 1 0 1.361564 1.655598 -0.275804 11 1 0 0.559107 1.344819 1.261695 12 6 0 1.384722 -0.396276 0.328964 13 6 0 2.588716 -0.676343 -0.171131 14 1 0 0.820113 -1.183745 0.829017 15 1 0 3.184794 0.076861 -0.683638 16 1 0 3.029116 -1.666438 -0.086087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333649 0.000000 3 H 1.086872 2.119069 0.000000 4 H 1.088309 2.117417 1.850134 0.000000 5 C 2.524240 1.504541 3.513914 2.792985 0.000000 6 H 2.092922 1.092379 2.435735 3.075751 2.208540 7 C 3.617946 2.554734 4.507238 3.922557 1.550268 8 H 2.654858 2.143434 3.738663 2.469200 1.097030 9 H 3.220853 2.133677 4.129332 3.544170 1.100240 10 H 4.535121 3.478210 5.488585 4.707403 2.172483 11 H 3.965657 2.753301 4.682423 4.518426 2.165185 12 C 3.796838 3.139388 4.601637 3.933684 2.554327 13 C 4.935562 4.397882 5.764559 4.868242 3.629444 14 H 3.314840 2.900166 3.936365 3.550532 2.869889 15 H 5.645468 4.991603 6.559017 5.530361 3.944574 16 H 5.413716 5.081377 6.141489 5.273082 4.516123 6 7 8 9 10 6 H 0.000000 7 C 2.889679 0.000000 8 H 3.096695 2.176711 0.000000 9 H 2.542712 2.157815 1.765400 0.000000 10 H 3.838574 1.097175 2.538186 2.411735 0.000000 11 H 2.647063 1.101409 3.072147 2.503523 1.761937 12 C 3.586320 1.504037 2.779771 3.470783 2.139267 13 C 4.912863 2.517179 3.582750 4.469862 2.637196 14 H 3.278540 2.209687 3.149555 3.889514 3.094458 15 H 5.517706 2.783573 3.831487 4.591925 2.445998 16 H 5.604631 3.508936 4.391554 5.438859 3.721914 11 12 13 14 15 11 H 0.000000 12 C 2.140803 0.000000 13 C 3.202717 1.333467 0.000000 14 H 2.578560 1.090388 2.094209 0.000000 15 H 3.505178 2.118839 1.088709 3.077169 0.000000 16 H 4.121302 2.118871 1.086956 2.439284 1.849430 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 2.343001 -0.953734 0.144089 2 6 0 1.709459 0.133251 -0.298299 3 1 0 3.089831 -1.466781 -0.456176 4 1 0 2.141294 -1.369690 1.129336 5 6 0 0.666552 0.906422 0.462092 6 1 0 1.944410 0.512176 -1.295548 7 6 0 -0.712626 0.944000 -0.244866 8 1 0 0.549161 0.486854 1.468897 9 1 0 1.009326 1.944566 0.585744 10 1 0 -1.365066 1.653835 0.278821 11 1 0 -0.569009 1.341952 -1.261779 12 6 0 -1.384298 -0.399582 -0.320822 13 6 0 -2.584923 -0.682422 0.185772 14 1 0 -0.819487 -1.186396 -0.821678 15 1 0 -3.181028 0.070052 0.699318 16 1 0 -3.022423 -1.674181 0.105275 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1003841 1.8577040 1.6115245 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6999481255 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linkage}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 -0.000220 -0.000230 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327562 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0103 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 -0.000079372 -0.000144212 -0.000137042 2 6 -0.000010963 -0.000010448 0.000237742 3 1 -0.000015426 -0.000004398 -0.000011133 4 1 -0.000021522 -0.000031389 0.000018131 5 6 0.000053557 0.000199601 -0.000091842 6 1 0.000076079 0.000010252 -0.000042364 7 6 -0.000042612 0.000283554 0.000029258 8 1 -0.000013876 -0.000009267 0.000073479 9 1 -0.000002539 -0.000055150 -0.000013873 10 1 0.000007270 -0.000050819 0.000010955 11 1 0.000028831 -0.000047433 -0.000067526 12 6 -0.000120435 -0.000159822 0.000059665 13 6 0.000173005 0.000023873 -0.000048861 14 1 -0.000056686 0.000019580 -0.000003010 15 1 0.000024356 -0.000028298 -0.000005549 16 1 0.000000332 0.000004376 -0.000008030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283554 RMS 0.000085100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246227 RMS 0.000059129 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.80D-06 DEPred=-8.91D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.6595D-01 1.0747D-01 Trust test= 8.75D-01 RLast= 3.58D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00516 0.00652 0.01696 0.01705 Eigenvalues --- 0.03127 0.03194 0.03196 0.03207 0.03969 Eigenvalues --- 0.04052 0.05144 0.05394 0.09446 0.09471 Eigenvalues --- 0.12762 0.12979 0.15498 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16100 0.21536 0.21973 Eigenvalues --- 0.22011 0.22191 0.27687 0.31466 0.31740 Eigenvalues --- 0.35012 0.35187 0.35506 0.35553 0.36355 Eigenvalues --- 0.36630 0.36652 0.36712 0.36796 0.37315 Eigenvalues --- 0.62844 0.68223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.95676226D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84136 0.21252 -0.05388 Iteration 1 RMS(Cart)= 0.00401391 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52053 R2 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R3 2.05661 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R4 2.84317 0.00016 0.00000 0.00029 0.00029 2.84346 R5 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R6 2.92958 0.00000 -0.00007 -0.00003 -0.00010 2.92948 R7 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07295 R8 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R9 2.07336 -0.00003 0.00007 -0.00016 -0.00009 2.07327 R10 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08121 R11 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84246 R12 2.51989 0.00020 -0.00006 0.00029 0.00024 2.52013 R13 2.06053 0.00001 0.00011 -0.00011 0.00000 2.06053 R14 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R15 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 A1 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A2 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A3 2.03412 -0.00004 -0.00002 -0.00011 -0.00013 2.03399 A4 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A5 2.07530 0.00007 0.00013 0.00004 0.00018 2.07548 A6 2.01774 -0.00006 -0.00007 -0.00013 -0.00020 2.01755 A7 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A8 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A9 1.90258 0.00004 0.00017 0.00023 0.00040 1.90298 A10 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A11 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A12 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86606 A13 1.90397 0.00008 0.00012 0.00043 0.00056 1.90453 A14 1.88998 0.00003 -0.00006 -0.00003 -0.00008 1.88990 A15 1.98086 -0.00012 -0.00051 0.00030 -0.00021 1.98065 A16 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A17 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A18 1.91173 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A19 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A20 2.02248 -0.00007 0.00001 -0.00028 -0.00027 2.02221 A21 2.08041 0.00004 0.00013 -0.00005 0.00008 2.08048 A22 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A23 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 D1 -3.13999 0.00002 0.00009 0.00050 0.00059 -3.13940 D2 0.00807 0.00001 0.00012 0.00003 0.00015 0.00822 D3 -0.00415 0.00001 -0.00019 0.00076 0.00057 -0.00359 D4 -3.13929 0.00000 -0.00015 0.00029 0.00013 -3.13915 D5 -2.07723 0.00000 0.00113 -0.00385 -0.00272 -2.07995 D6 0.06849 -0.00003 0.00082 -0.00404 -0.00323 0.06527 D7 2.10909 -0.00003 0.00124 -0.00466 -0.00341 2.10568 D8 1.05809 0.00000 0.00110 -0.00339 -0.00230 1.05579 D9 -3.07937 -0.00002 0.00078 -0.00359 -0.00280 -3.08218 D10 -1.03878 -0.00002 0.00121 -0.00420 -0.00299 -1.04177 D11 -2.98102 -0.00006 -0.00255 -0.00309 -0.00564 -2.98666 D12 -0.96417 -0.00001 -0.00224 -0.00315 -0.00538 -0.96955 D13 1.16247 -0.00007 -0.00274 -0.00337 -0.00610 1.15636 D14 1.15127 0.00000 -0.00232 -0.00253 -0.00485 1.14642 D15 -3.11507 0.00004 -0.00201 -0.00259 -0.00459 -3.11966 D16 -0.98843 -0.00001 -0.00251 -0.00281 -0.00531 -0.99374 D17 -0.87213 -0.00003 -0.00258 -0.00234 -0.00492 -0.87705 D18 1.14472 0.00002 -0.00227 -0.00240 -0.00467 1.14005 D19 -3.01182 -0.00004 -0.00277 -0.00262 -0.00539 -3.01721 D20 2.12293 0.00005 -0.00042 0.00393 0.00351 2.12644 D21 -1.00425 0.00004 -0.00038 0.00347 0.00309 -1.00116 D22 -0.01123 0.00001 -0.00048 0.00330 0.00282 -0.00840 D23 -3.13841 0.00001 -0.00044 0.00284 0.00240 -3.13600 D24 -2.04578 0.00001 -0.00090 0.00386 0.00296 -2.04281 D25 1.11023 0.00000 -0.00086 0.00341 0.00254 1.11277 D26 0.00811 0.00000 0.00025 -0.00058 -0.00033 0.00778 D27 -3.13754 0.00000 0.00006 -0.00032 -0.00026 -3.13780 D28 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 D29 -0.01080 0.00001 0.00002 0.00015 0.00017 -0.01063 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011908 0.001800 NO RMS Displacement 0.004013 0.001200 NO Predicted change in Energy=-1.097821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337799 -0.964740 -0.154015 2 6 0 -1.708684 0.123848 0.291210 3 1 0 -3.083875 -1.481208 0.444205 4 1 0 -2.133128 -1.378610 -1.139495 5 6 0 -0.667526 0.902285 -0.466501 6 1 0 -1.946413 0.500446 1.288601 7 6 0 0.709474 0.946743 0.244176 8 1 0 -0.545413 0.482561 -1.472603 9 1 0 -1.015091 1.938568 -0.591946 10 1 0 1.362132 1.655357 -0.280794 11 1 0 0.561863 1.349195 1.258658 12 6 0 1.383666 -0.395172 0.329243 13 6 0 2.588005 -0.677554 -0.169054 14 1 0 0.817535 -1.181032 0.830103 15 1 0 3.185714 0.073880 -0.682198 16 1 0 3.026971 -1.668054 -0.081800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333804 0.000000 3 H 1.086846 2.119142 0.000000 4 H 1.088279 2.117652 1.850014 0.000000 5 C 2.524528 1.504693 3.514138 2.793456 0.000000 6 H 2.093107 1.092306 2.435935 3.075934 2.208486 7 C 3.619143 2.554771 4.508265 3.924564 1.550215 8 H 2.654431 2.143108 3.738225 2.468959 1.096961 9 H 3.220331 2.134067 4.128963 3.543090 1.100191 10 H 4.535468 3.478882 5.489138 4.707353 2.172813 11 H 3.969632 2.755507 4.686781 4.522725 2.165017 12 C 3.795688 3.135834 4.599088 3.936011 2.554210 13 C 4.934191 4.394954 5.761264 4.870558 3.630819 14 H 3.312311 2.893942 3.931923 3.553135 2.868240 15 H 5.645078 4.990506 6.557044 5.532534 3.947181 16 H 5.411157 5.077054 6.136288 5.275331 4.517072 6 7 8 9 10 6 H 0.000000 7 C 2.888554 0.000000 8 H 3.096348 2.176589 0.000000 9 H 2.544015 2.157995 1.765251 0.000000 10 H 3.839700 1.097128 2.536649 2.414170 0.000000 11 H 2.648155 1.101331 3.071955 2.501776 1.761840 12 C 3.579376 1.504163 2.781800 3.471162 2.139458 13 C 4.906464 2.517534 3.586560 4.472721 2.637750 14 H 3.267568 2.209619 3.150814 3.887499 3.094476 15 H 5.514049 2.784210 3.835762 4.596953 2.446967 16 H 5.595976 3.509162 4.395612 5.441162 3.722412 11 12 13 14 15 11 H 0.000000 12 C 2.140558 0.000000 13 C 3.201768 1.333593 0.000000 14 H 2.578968 1.090386 2.094366 0.000000 15 H 3.503990 2.119056 1.088681 3.077358 0.000000 16 H 4.120361 2.118876 1.086920 2.439337 1.849328 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 2.342837 -0.953518 0.145415 2 6 0 1.707360 0.131190 -0.300244 3 1 0 3.087622 -1.469341 -0.454965 4 1 0 2.144931 -1.364679 1.133408 5 6 0 0.667380 0.908456 0.460283 6 1 0 1.938398 0.505160 -1.300194 7 6 0 -0.713529 0.945375 -0.243202 8 1 0 0.552162 0.491815 1.468478 9 1 0 1.011788 1.946439 0.580263 10 1 0 -1.365996 1.653428 0.282764 11 1 0 -0.572794 1.344807 -1.259852 12 6 0 -1.383216 -0.399292 -0.320000 13 6 0 -2.583842 -0.684339 0.185684 14 1 0 -0.816862 -1.184822 -0.821126 15 1 0 -3.181581 0.066693 0.699382 16 1 0 -3.019613 -1.676741 0.104221 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910785 1.8590888 1.6119959 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7043727255 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linkage}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000445 -0.000170 -0.000115 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611328857 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0103 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 0.000007737 0.000019028 -0.000050582 2 6 -0.000061758 -0.000037229 0.000114333 3 1 -0.000019711 -0.000013123 0.000009637 4 1 -0.000003420 -0.000018000 -0.000001404 5 6 0.000067637 0.000064687 -0.000105654 6 1 0.000031899 0.000008776 0.000005200 7 6 -0.000054480 0.000148329 0.000063756 8 1 0.000004306 -0.000017732 0.000016074 9 1 -0.000014796 -0.000028078 0.000010037 10 1 -0.000008697 -0.000021429 -0.000012981 11 1 0.000014937 -0.000022295 -0.000011245 12 6 0.000026110 -0.000118603 -0.000014236 13 6 0.000014525 0.000047202 0.000004786 14 1 -0.000031390 0.000011977 -0.000012165 15 1 0.000014338 -0.000005221 -0.000016152 16 1 0.000012763 -0.000018287 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148329 RMS 0.000044547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090104 RMS 0.000021884 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-06 DEPred=-1.10D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.6595D-01 5.6217D-02 Trust test= 1.18D+00 RLast= 1.87D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00303 0.00414 0.00649 0.01690 0.01705 Eigenvalues --- 0.03120 0.03194 0.03197 0.03208 0.03968 Eigenvalues --- 0.04370 0.05092 0.05399 0.09415 0.09469 Eigenvalues --- 0.12874 0.13000 0.15127 0.15933 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.21362 0.21932 Eigenvalues --- 0.21973 0.22172 0.27499 0.30935 0.31489 Eigenvalues --- 0.34949 0.35191 0.35483 0.35562 0.36354 Eigenvalues --- 0.36641 0.36664 0.36717 0.36796 0.37536 Eigenvalues --- 0.62858 0.67633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.35694783D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33960 -0.28137 -0.09416 0.03593 Iteration 1 RMS(Cart)= 0.00251166 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52053 0.00003 0.00015 -0.00008 0.00008 2.52060 R2 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R3 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R4 2.84346 0.00009 0.00019 0.00011 0.00031 2.84376 R5 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06412 R6 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92930 R7 2.07295 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R8 2.07906 -0.00002 -0.00006 -0.00002 -0.00008 2.07897 R9 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R10 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R11 2.84246 0.00009 0.00018 0.00013 0.00031 2.84277 R12 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R15 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 A1 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A2 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A3 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A4 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A5 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A6 2.01755 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A7 1.98080 -0.00003 0.00009 -0.00027 -0.00017 1.98062 A8 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A9 1.90298 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A10 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A11 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A12 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A13 1.90453 0.00001 0.00016 -0.00001 0.00016 1.90469 A14 1.88990 0.00002 0.00001 0.00012 0.00013 1.89002 A15 1.98065 -0.00004 0.00006 -0.00030 -0.00024 1.98041 A16 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A17 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A18 1.91133 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A19 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A20 2.02221 -0.00003 -0.00017 -0.00007 -0.00023 2.02198 A21 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A22 2.12442 0.00002 0.00010 0.00009 0.00019 2.12462 A23 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A24 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D2 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D3 -0.00359 0.00001 0.00022 0.00043 0.00066 -0.00293 D4 -3.13915 0.00000 0.00008 0.00008 0.00017 -3.13898 D5 -2.07995 -0.00001 -0.00118 -0.00225 -0.00343 -2.08338 D6 0.06527 -0.00002 -0.00130 -0.00211 -0.00341 0.06186 D7 2.10568 -0.00001 -0.00146 -0.00193 -0.00339 2.10229 D8 1.05579 -0.00001 -0.00105 -0.00191 -0.00295 1.05284 D9 -3.08218 -0.00001 -0.00116 -0.00177 -0.00293 -3.08511 D10 -1.04177 -0.00001 -0.00133 -0.00159 -0.00291 -1.04468 D11 -2.98666 0.00000 -0.00064 0.00101 0.00038 -2.98628 D12 -0.96955 0.00002 -0.00057 0.00129 0.00071 -0.96884 D13 1.15636 0.00001 -0.00062 0.00106 0.00044 1.15680 D14 1.14642 0.00000 -0.00040 0.00088 0.00047 1.14689 D15 -3.11966 0.00002 -0.00034 0.00115 0.00081 -3.11885 D16 -0.99374 0.00001 -0.00039 0.00092 0.00053 -0.99321 D17 -0.87705 -0.00002 -0.00042 0.00059 0.00017 -0.87688 D18 1.14005 0.00000 -0.00035 0.00086 0.00051 1.14057 D19 -3.01721 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D20 2.12644 0.00001 0.00122 0.00230 0.00352 2.12996 D21 -1.00116 0.00001 0.00110 0.00200 0.00309 -0.99807 D22 -0.00840 0.00002 0.00107 0.00242 0.00349 -0.00491 D23 -3.13600 0.00002 0.00094 0.00212 0.00306 -3.13294 D24 -2.04281 0.00001 0.00122 0.00219 0.00340 -2.03941 D25 1.11277 0.00001 0.00109 0.00188 0.00297 1.11574 D26 0.00778 -0.00001 -0.00017 -0.00036 -0.00052 0.00725 D27 -3.13780 -0.00001 -0.00003 -0.00044 -0.00048 -3.13827 D28 3.13495 0.00000 -0.00004 -0.00004 -0.00008 3.13486 D29 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008760 0.001800 NO RMS Displacement 0.002512 0.001200 NO Predicted change in Energy=-2.859147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339951 -0.963845 -0.153859 2 6 0 -1.708303 0.123069 0.291988 3 1 0 -3.085765 -1.480065 0.444940 4 1 0 -2.137763 -1.376613 -1.140314 5 6 0 -0.667700 0.901440 -0.466876 6 1 0 -1.943405 0.498577 1.290393 7 6 0 0.709515 0.946572 0.243127 8 1 0 -0.546121 0.481120 -1.472778 9 1 0 -1.015748 1.937478 -0.592612 10 1 0 1.361776 1.655270 -0.282163 11 1 0 0.562297 1.348832 1.257700 12 6 0 1.384093 -0.395351 0.327942 13 6 0 2.589885 -0.676585 -0.167576 14 1 0 0.816931 -1.181930 0.826515 15 1 0 3.188653 0.075554 -0.678454 16 1 0 3.029039 -1.667010 -0.080185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333844 0.000000 3 H 1.086868 2.119159 0.000000 4 H 1.088279 2.117775 1.849984 0.000000 5 C 2.524617 1.504855 3.514258 2.793587 0.000000 6 H 2.093273 1.092288 2.436145 3.076110 2.208555 7 C 3.620294 2.554680 4.509263 3.926588 1.550117 8 H 2.654298 2.143191 3.738139 2.468811 1.096946 9 H 3.219269 2.134064 4.128085 3.541482 1.100146 10 H 4.536409 3.478889 5.489957 4.709088 2.172821 11 H 3.970392 2.755126 4.687387 4.524251 2.164998 12 C 3.797871 3.135756 4.601079 3.939813 2.554067 13 C 4.938217 4.396029 5.764874 4.877184 3.632025 14 H 3.312792 2.892326 3.932623 3.554791 2.866604 15 H 5.649868 4.992413 6.561272 5.540110 3.949470 16 H 5.415341 5.077923 6.140158 5.282429 4.518003 6 7 8 9 10 6 H 0.000000 7 C 2.887118 0.000000 8 H 3.096421 2.176603 0.000000 9 H 2.544934 2.157982 1.765282 0.000000 10 H 3.838631 1.097099 2.536979 2.414258 0.000000 11 H 2.646232 1.101293 3.071975 2.502076 1.761888 12 C 3.577383 1.504330 2.781461 3.471131 2.139573 13 C 4.904835 2.517759 3.588645 4.473765 2.637979 14 H 3.264773 2.209616 3.148078 3.886302 3.094467 15 H 5.513014 2.784620 3.839788 4.599034 2.447453 16 H 5.594055 3.509349 4.397221 5.441987 3.722647 11 12 13 14 15 11 H 0.000000 12 C 2.140555 0.000000 13 C 3.200757 1.333629 0.000000 14 H 2.579829 1.090392 2.094507 0.000000 15 H 3.502524 2.119202 1.088683 3.077541 0.000000 16 H 4.119473 2.118851 1.086938 2.439432 1.849305 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 2.345264 -0.951956 0.145655 2 6 0 1.706956 0.130582 -0.301351 3 1 0 3.089831 -1.467818 -0.455002 4 1 0 2.150052 -1.361299 1.134938 5 6 0 0.667450 0.908126 0.459859 6 1 0 1.935162 0.502743 -1.302606 7 6 0 -0.713766 0.944873 -0.242817 8 1 0 0.552980 0.491628 1.468183 9 1 0 1.012118 1.946037 0.579303 10 1 0 -1.365934 1.653260 0.283006 11 1 0 -0.573634 1.343374 -1.259875 12 6 0 -1.383538 -0.400014 -0.318265 13 6 0 -2.585512 -0.683822 0.185001 14 1 0 -0.816016 -1.186499 -0.816578 15 1 0 -3.184435 0.068153 0.695937 16 1 0 -3.021254 -1.676311 0.104204 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006482 1.8572211 1.6108945 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874725356 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linkage}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000067 -0.000096 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0103 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 0.000013331 0.000036647 0.000011737 2 6 -0.000032917 -0.000032609 -0.000004906 3 1 -0.000006711 -0.000011298 0.000005962 4 1 0.000002328 -0.000001993 -0.000002805 5 6 0.000015000 0.000000017 -0.000019274 6 1 0.000010281 0.000005864 0.000009624 7 6 -0.000009308 0.000021935 0.000016713 8 1 -0.000000533 -0.000004164 0.000002933 9 1 -0.000018658 0.000002954 0.000001128 10 1 0.000004760 -0.000004212 -0.000003669 11 1 0.000005161 0.000000353 0.000004932 12 6 0.000048927 -0.000028041 -0.000018347 13 6 -0.000031314 0.000019252 0.000018450 14 1 -0.000010955 0.000003227 -0.000007425 15 1 0.000002184 0.000003070 -0.000008042 16 1 0.000008424 -0.000011003 -0.000007011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048927 RMS 0.000015768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027176 RMS 0.000008149 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.25D-07 DEPred=-2.86D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01700 0.01711 Eigenvalues --- 0.03131 0.03194 0.03197 0.03210 0.03972 Eigenvalues --- 0.04363 0.05017 0.05401 0.09364 0.09471 Eigenvalues --- 0.12784 0.13013 0.14778 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21361 0.21959 Eigenvalues --- 0.21975 0.22174 0.27901 0.30537 0.31477 Eigenvalues --- 0.35090 0.35222 0.35504 0.35581 0.36379 Eigenvalues --- 0.36641 0.36667 0.36721 0.36798 0.38128 Eigenvalues --- 0.62856 0.69531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.25672566D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36657 -0.40704 0.05034 -0.01503 0.00516 Iteration 1 RMS(Cart)= 0.00115139 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R2 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R3 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R4 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R5 2.06412 0.00001 -0.00001 0.00002 0.00001 2.06414 R6 2.92930 0.00002 -0.00005 0.00007 0.00002 2.92932 R7 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R8 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R9 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R10 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R11 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R15 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 A1 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A2 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A3 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A4 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A5 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A6 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A7 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A8 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A9 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A10 1.90996 0.00000 0.00006 0.00000 0.00006 1.91002 A11 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A12 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A13 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A14 1.89002 0.00000 0.00005 0.00000 0.00005 1.89007 A15 1.98041 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A16 1.85941 0.00000 0.00005 -0.00002 0.00002 1.85943 A17 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A18 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A19 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A21 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A23 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D2 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D3 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D4 -3.13898 0.00000 0.00006 0.00007 0.00013 -3.13885 D5 -2.08338 0.00000 -0.00120 0.00004 -0.00116 -2.08454 D6 0.06186 0.00000 -0.00116 0.00002 -0.00113 0.06073 D7 2.10229 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D8 1.05284 0.00000 -0.00104 -0.00008 -0.00113 1.05172 D9 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D10 -1.04468 -0.00001 -0.00101 -0.00017 -0.00118 -1.04586 D11 -2.98628 0.00000 0.00056 -0.00001 0.00055 -2.98573 D12 -0.96884 0.00001 0.00067 0.00001 0.00067 -0.96817 D13 1.15680 0.00001 0.00063 -0.00001 0.00062 1.15743 D14 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D15 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D16 -0.99321 0.00001 0.00062 0.00002 0.00064 -0.99256 D17 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D18 1.14057 0.00000 0.00056 -0.00001 0.00055 1.14112 D19 -3.01698 0.00000 0.00052 -0.00002 0.00050 -3.01647 D20 2.12996 0.00000 0.00116 0.00036 0.00152 2.13148 D21 -0.99807 0.00001 0.00102 0.00053 0.00155 -0.99652 D22 -0.00491 0.00000 0.00119 0.00029 0.00148 -0.00343 D23 -3.13294 0.00000 0.00105 0.00046 0.00151 -3.13143 D24 -2.03941 0.00000 0.00117 0.00035 0.00152 -2.03789 D25 1.11574 0.00001 0.00103 0.00051 0.00154 1.11729 D26 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D27 -3.13827 0.00000 -0.00016 0.00020 0.00004 -3.13823 D28 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 D29 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003886 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-4.502504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340949 -0.963388 -0.153596 2 6 0 -1.708334 0.122946 0.292228 3 1 0 -3.086704 -1.479413 0.445480 4 1 0 -2.139583 -1.375962 -1.140307 5 6 0 -0.667762 0.900995 -0.467099 6 1 0 -1.942452 0.498304 1.290927 7 6 0 0.709522 0.946342 0.242785 8 1 0 -0.546346 0.480256 -1.472841 9 1 0 -1.015968 1.936950 -0.593187 10 1 0 1.361688 1.655192 -0.282416 11 1 0 0.562353 1.348361 1.257463 12 6 0 1.384360 -0.395535 0.327280 13 6 0 2.590817 -0.676058 -0.166956 14 1 0 0.816668 -1.182620 0.824459 15 1 0 3.190028 0.076621 -0.676529 16 1 0 3.030095 -1.666480 -0.079901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.086887 2.119184 0.000000 4 H 1.088285 2.117747 1.849989 0.000000 5 C 2.524632 1.504902 3.514317 2.793564 0.000000 6 H 2.093320 1.092293 2.436280 3.076139 2.208540 7 C 3.620713 2.554693 4.509624 3.927268 1.550129 8 H 2.654264 2.143212 3.738138 2.468710 1.096942 9 H 3.218816 2.133996 4.127749 3.540796 1.100158 10 H 4.536858 3.478941 5.490334 4.709858 2.172921 11 H 3.970445 2.754876 4.687348 4.524565 2.165048 12 C 3.798898 3.136050 4.602083 3.941220 2.554061 13 C 4.940148 4.396813 5.766689 4.879955 3.632564 14 H 3.312884 2.891956 3.932941 3.554870 2.865852 15 H 5.652149 4.993454 6.563345 5.543449 3.950442 16 H 5.417369 5.078704 6.142169 5.285302 4.518406 6 7 8 9 10 6 H 0.000000 7 C 2.886574 0.000000 8 H 3.096426 2.176652 0.000000 9 H 2.545183 2.158116 1.765303 0.000000 10 H 3.838116 1.097098 2.537357 2.414376 0.000000 11 H 2.645329 1.101295 3.072032 2.502486 1.761905 12 C 3.577044 1.504387 2.781199 3.471212 2.139561 13 C 4.904598 2.517805 3.589456 4.474190 2.637957 14 H 3.264329 2.209594 3.146514 3.885870 3.094413 15 H 5.512808 2.784683 3.841552 4.599801 2.447455 16 H 5.593897 3.509419 4.397691 5.442314 3.722646 11 12 13 14 15 11 H 0.000000 12 C 2.140585 0.000000 13 C 3.200298 1.333605 0.000000 14 H 2.580316 1.090396 2.094544 0.000000 15 H 3.501760 2.119198 1.088689 3.077578 0.000000 16 H 4.119169 2.118854 1.086959 2.439517 1.849309 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 2.346338 -0.951296 0.145621 2 6 0 1.706984 0.130479 -0.301674 3 1 0 3.090866 -1.467099 -0.455170 4 1 0 2.151992 -1.360152 1.135282 5 6 0 0.667475 0.907867 0.459784 6 1 0 1.934163 0.502195 -1.303333 7 6 0 -0.713825 0.944523 -0.242760 8 1 0 0.553215 0.491249 1.468077 9 1 0 1.012236 1.945756 0.579256 10 1 0 -1.365937 1.653179 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383766 -0.400385 -0.317465 13 6 0 -2.586388 -0.683418 0.184628 14 1 0 -0.815663 -1.187482 -0.814155 15 1 0 -3.185804 0.069205 0.694041 16 1 0 -3.022187 -1.675957 0.104479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057648 1.8562654 1.6103312 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792912788 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{react gauche 3 linkage}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 -0.000017 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0103 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 0.000001409 0.000003237 0.000012831 2 6 0.000002980 -0.000007607 -0.000006278 3 1 0.000000406 -0.000001360 0.000000360 4 1 -0.000000480 0.000000653 -0.000001093 5 6 0.000000051 -0.000005297 0.000006211 6 1 0.000000207 0.000002516 0.000004741 7 6 -0.000000778 -0.000005999 0.000001675 8 1 -0.000000461 0.000002083 -0.000001944 9 1 -0.000000400 0.000002861 0.000001931 10 1 -0.000001503 0.000002461 -0.000001348 11 1 0.000000163 0.000003791 0.000002105 12 6 0.000002934 0.000000161 -0.000010612 13 6 -0.000007590 -0.000001400 0.000000064 14 1 -0.000000234 -0.000000495 -0.000000862 15 1 0.000000298 0.000002565 -0.000003944 16 1 0.000002997 0.000001829 -0.000003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012831 RMS 0.000003826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005695 RMS 0.000002114 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 1 2 3 4 5 6 7 DE= -5.63D-08 DEPred=-4.50D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.02D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01701 0.01720 Eigenvalues --- 0.03127 0.03194 0.03201 0.03238 0.03977 Eigenvalues --- 0.04290 0.05054 0.05396 0.09449 0.09545 Eigenvalues --- 0.12598 0.13023 0.14652 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16094 0.21334 0.21973 Eigenvalues --- 0.21977 0.22211 0.28155 0.31063 0.31474 Eigenvalues --- 0.35065 0.35216 0.35512 0.35604 0.36389 Eigenvalues --- 0.36640 0.36663 0.36760 0.36796 0.37844 Eigenvalues --- 0.62855 0.68715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97454 0.06264 -0.06076 0.02179 0.00180 Iteration 1 RMS(Cart)= 0.00013328 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R2 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R3 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R4 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R5 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R6 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R7 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R8 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R9 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R10 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R11 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 A1 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A2 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A3 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A4 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A5 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A6 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A7 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A8 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A9 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A10 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A11 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A12 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A13 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A14 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A15 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A16 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A17 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A23 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 -3.13878 0.00000 0.00000 0.00004 0.00005 -3.13873 D2 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D3 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D4 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 D5 -2.08454 0.00000 -0.00002 0.00005 0.00004 -2.08450 D6 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D7 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D8 1.05172 0.00000 -0.00001 0.00009 0.00008 1.05179 D9 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D10 -1.04586 0.00000 0.00001 0.00008 0.00010 -1.04576 D11 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D12 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D13 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D14 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D15 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D16 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D17 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D18 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D19 -3.01647 0.00000 0.00011 0.00002 0.00013 -3.01635 D20 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D21 -0.99652 0.00000 -0.00001 0.00010 0.00009 -0.99643 D22 -0.00343 0.00000 0.00002 0.00016 0.00017 -0.00325 D23 -3.13143 0.00000 0.00001 0.00010 0.00011 -3.13132 D24 -2.03789 0.00000 0.00000 0.00016 0.00016 -2.03773 D25 1.11729 0.00000 0.00000 0.00010 0.00010 1.11739 D26 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D27 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D28 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 D29 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.496860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3338 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5049 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5501 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(5,9) 1.1002 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0971 -DE/DX = 0.0 ! ! R10 R(7,11) 1.1013 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5044 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0887 -DE/DX = 0.0 ! ! R15 R(13,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6046 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.5327 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.4772 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.9358 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5864 -DE/DX = 0.0 ! ! A7 A(2,5,7) 113.4789 -DE/DX = 0.0 ! ! A8 A(2,5,8) 109.9287 -DE/DX = 0.0 ! ! A9 A(2,5,9) 109.0151 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.436 -DE/DX = 0.0 ! ! A11 A(7,5,9) 107.8275 -DE/DX = 0.0 ! ! A12 A(8,5,9) 106.9253 -DE/DX = 0.0 ! ! A13 A(5,7,10) 109.1374 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.2932 -DE/DX = 0.0 ! ! A15 A(5,7,12) 113.465 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.5377 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.6667 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.4999 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.9334 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.8442 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7327 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8428 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.839 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.4764 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1583 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.8429 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -119.4351 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 3.4794 -DE/DX = 0.0 ! ! D7 D(1,2,5,9) 120.3829 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) 60.2588 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) -176.8267 -DE/DX = 0.0 ! ! D10 D(6,2,5,9) -59.9232 -DE/DX = 0.0 ! ! D11 D(2,5,7,10) -171.0698 -DE/DX = 0.0 ! ! D12 D(2,5,7,11) -55.4718 -DE/DX = 0.0 ! ! D13 D(2,5,7,12) 66.3157 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 65.7449 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -178.6572 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -56.8697 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -50.2167 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 65.3812 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -172.8313 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 122.1251 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -57.0964 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -0.1965 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -179.418 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -116.7628 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 64.0158 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 0.4093 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -179.8075 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 179.6065 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -0.6103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340949 -0.963388 -0.153596 2 6 0 -1.708334 0.122946 0.292228 3 1 0 -3.086704 -1.479413 0.445480 4 1 0 -2.139583 -1.375962 -1.140307 5 6 0 -0.667762 0.900995 -0.467099 6 1 0 -1.942452 0.498304 1.290927 7 6 0 0.709522 0.946342 0.242785 8 1 0 -0.546346 0.480256 -1.472841 9 1 0 -1.015968 1.936950 -0.593187 10 1 0 1.361688 1.655192 -0.282416 11 1 0 0.562353 1.348361 1.257463 12 6 0 1.384360 -0.395535 0.327280 13 6 0 2.590817 -0.676058 -0.166956 14 1 0 0.816668 -1.182620 0.824459 15 1 0 3.190028 0.076621 -0.676529 16 1 0 3.030095 -1.666480 -0.079901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.086887 2.119184 0.000000 4 H 1.088285 2.117747 1.849989 0.000000 5 C 2.524632 1.504902 3.514317 2.793564 0.000000 6 H 2.093320 1.092293 2.436280 3.076139 2.208540 7 C 3.620713 2.554693 4.509624 3.927268 1.550129 8 H 2.654264 2.143212 3.738138 2.468710 1.096942 9 H 3.218816 2.133996 4.127749 3.540796 1.100158 10 H 4.536858 3.478941 5.490334 4.709858 2.172921 11 H 3.970445 2.754876 4.687348 4.524565 2.165048 12 C 3.798898 3.136050 4.602083 3.941220 2.554061 13 C 4.940148 4.396813 5.766689 4.879955 3.632564 14 H 3.312884 2.891956 3.932941 3.554870 2.865852 15 H 5.652149 4.993454 6.563345 5.543449 3.950442 16 H 5.417369 5.078704 6.142169 5.285302 4.518406 6 7 8 9 10 6 H 0.000000 7 C 2.886574 0.000000 8 H 3.096426 2.176652 0.000000 9 H 2.545183 2.158116 1.765303 0.000000 10 H 3.838116 1.097098 2.537357 2.414376 0.000000 11 H 2.645329 1.101295 3.072032 2.502486 1.761905 12 C 3.577044 1.504387 2.781199 3.471212 2.139561 13 C 4.904598 2.517805 3.589456 4.474190 2.637957 14 H 3.264329 2.209594 3.146514 3.885870 3.094413 15 H 5.512808 2.784683 3.841552 4.599801 2.447455 16 H 5.593897 3.509419 4.397691 5.442314 3.722646 11 12 13 14 15 11 H 0.000000 12 C 2.140585 0.000000 13 C 3.200298 1.333605 0.000000 14 H 2.580316 1.090396 2.094544 0.000000 15 H 3.501760 2.119198 1.088689 3.077578 0.000000 16 H 4.119169 2.118854 1.086959 2.439517 1.849309 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 2.346338 -0.951296 0.145621 2 6 0 1.706984 0.130479 -0.301674 3 1 0 3.090866 -1.467099 -0.455170 4 1 0 2.151992 -1.360152 1.135282 5 6 0 0.667475 0.907867 0.459784 6 1 0 1.934163 0.502195 -1.303333 7 6 0 -0.713825 0.944523 -0.242760 8 1 0 0.553215 0.491249 1.468077 9 1 0 1.012236 1.945756 0.579256 10 1 0 -1.365937 1.653179 0.282768 11 1 0 -0.573787 1.342481 -1.260045 12 6 0 -1.383766 -0.400385 -0.317465 13 6 0 -2.586388 -0.683418 0.184628 14 1 0 -0.815663 -1.187482 -0.814155 15 1 0 -3.185804 0.069205 0.694041 16 1 0 -3.022187 -1.675957 0.104479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057648 1.8562654 1.6103312 ********************************************************************** 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) (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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007558 0.684269 0.364646 0.369255 -0.035079 -0.047392 2 C 0.684269 4.767296 -0.024837 -0.034785 0.402617 0.366366 3 H 0.364646 -0.024837 0.568992 -0.043572 0.005031 -0.008274 4 H 0.369255 -0.034785 -0.043572 0.570651 -0.012320 0.006123 5 C -0.035079 0.402617 0.005031 -0.012320 5.052026 -0.058211 6 H -0.047392 0.366366 -0.008274 0.006123 -0.058211 0.612346 7 C -0.001487 -0.046794 -0.000124 0.000224 0.344350 -0.001344 8 H -0.006400 -0.039244 0.000060 0.006851 0.365763 0.005396 9 H 0.000964 -0.034318 -0.000211 0.000149 0.359605 -0.002071 10 H -0.000091 0.004308 0.000003 -0.000008 -0.029086 -0.000071 11 H 0.000216 -0.005499 0.000004 0.000022 -0.045820 0.004442 12 C 0.000576 -0.003544 -0.000029 0.000022 -0.046181 -0.000439 13 C 0.000122 0.000197 0.000001 -0.000009 -0.000981 -0.000007 14 H 0.002269 0.008092 0.000036 0.000054 -0.003506 0.000132 15 H -0.000001 0.000009 0.000000 0.000000 0.000134 0.000000 16 H 0.000002 0.000002 0.000000 0.000000 -0.000119 0.000000 7 8 9 10 11 12 1 C -0.001487 -0.006400 0.000964 -0.000091 0.000216 0.000576 2 C -0.046794 -0.039244 -0.034318 0.004308 -0.005499 -0.003544 3 H -0.000124 0.000060 -0.000211 0.000003 0.000004 -0.000029 4 H 0.000224 0.006851 0.000149 -0.000008 0.000022 0.000022 5 C 0.344350 0.365763 0.359605 -0.029086 -0.045820 -0.046181 6 H -0.001344 0.005396 -0.002071 -0.000071 0.004442 -0.000439 7 C 5.066794 -0.036372 -0.037634 0.363186 0.365010 0.395991 8 H -0.036372 0.589717 -0.033752 -0.002256 0.005776 -0.002275 9 H -0.037634 -0.033752 0.604318 -0.003733 -0.002237 0.005399 10 H 0.363186 -0.002256 -0.003733 0.596557 -0.034637 -0.039719 11 H 0.365010 0.005776 -0.002237 -0.034637 0.606817 -0.036259 12 C 0.395991 -0.002275 0.005399 -0.039719 -0.036259 4.771146 13 C -0.034875 0.001506 -0.000035 -0.006152 0.000224 0.685401 14 H -0.058080 0.000036 0.000061 0.005396 -0.001114 0.366789 15 H -0.012368 0.000049 -0.000015 0.007215 0.000193 -0.034917 16 H 0.005046 -0.000046 0.000003 0.000048 -0.000217 -0.026045 13 14 15 16 1 C 0.000122 0.002269 -0.000001 0.000002 2 C 0.000197 0.008092 0.000009 0.000002 3 H 0.000001 0.000036 0.000000 0.000000 4 H -0.000009 0.000054 0.000000 0.000000 5 C -0.000981 -0.003506 0.000134 -0.000119 6 H -0.000007 0.000132 0.000000 0.000000 7 C -0.034875 -0.058080 -0.012368 0.005046 8 H 0.001506 0.000036 0.000049 -0.000046 9 H -0.000035 0.000061 -0.000015 0.000003 10 H -0.006152 0.005396 0.007215 0.000048 11 H 0.000224 -0.001114 0.000193 -0.000217 12 C 0.685401 0.366789 -0.034917 -0.026045 13 C 5.009171 -0.045464 0.367732 0.366551 14 H -0.045464 0.593643 0.005910 -0.007781 15 H 0.367732 0.005910 0.577877 -0.044167 16 H 0.366551 -0.007781 -0.044167 0.569431 Mulliken charges: 1 1 C -0.339426 2 C -0.044135 3 H 0.138275 4 H 0.137343 5 C -0.298223 6 H 0.123005 7 C -0.311522 8 H 0.145189 9 H 0.143505 10 H 0.139041 11 H 0.143079 12 C -0.035918 13 C -0.343382 14 H 0.133529 15 H 0.132350 16 H 0.137291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063808 2 C 0.078871 5 C -0.009529 7 C -0.029403 12 C 0.097611 13 C -0.073742 Electronic spatial extent (au): = 790.1881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0821 YYYY= -212.0990 ZZZZ= -92.1655 XXXY= -9.6280 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792912788D+02 E-N=-9.733603229817D+02 KE= 2.322205847810D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d)|C6H10|YLC11|10-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-2.3409494901,-0.9633876306,-0.1535962756|C,-1.7083343792,0.1229 458277,0.2922278483|H,-3.0867037359,-1.4794131908,0.4454795703|H,-2.13 95825038,-1.3759618752,-1.140306522|C,-0.6677616248,0.9009954945,-0.46 70989184|H,-1.9424522148,0.4983044681,1.2909267504|C,0.7095220647,0.94 63423398,0.2427846507|H,-0.5463455967,0.4802558938,-1.4728414251|H,-1. 0159675819,1.9369496667,-0.5931867945|H,1.3616879517,1.6551917844,-0.2 824157339|H,0.5623528353,1.3483605836,1.2574632122|C,1.3843597061,-0.3 955345341,0.3272800652|C,2.5908174487,-0.6760578654,-0.1669557174|H,0. 8166681091,-1.1826201085,0.8244585898|H,3.1900275783,0.0766206618,-0.6 765290204|H,3.0300946031,-1.6664800058,-0.0799008497||Version=EM64W-G0 9RevD.01|State=1-A|HF=-234.6113293|RMSD=4.660e-009|RMSF=3.826e-006|Dip ole=-0.0602336,0.1406219,0.0293451|Quadrupole=-0.824683,0.8799435,-0.0 552605,0.4895293,-1.2002914,0.0288913|PG=C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:22:06 2014.