Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 316. 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 linkage. chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31964 0.7993 0.95843 C 0.91794 1.26965 1.2478 H -1.07489 1.4664 0.59861 H -0.54152 -0.23917 1.08978 C 1.23728 2.76426 1.05876 H 1.67319 0.60254 1.60763 C 2.30967 3.19291 2.07751 H 1.60227 2.92826 0.06639 H 0.34908 3.34091 1.21194 H 2.53155 4.23138 1.94615 H 1.94468 3.02892 3.06987 C 3.58802 2.36297 1.85704 C 4.80001 2.89536 2.14724 H 3.51931 1.36597 1.47472 H 4.86872 3.89236 2.52956 H 5.68821 2.31871 1.99406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.54 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,5,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(5,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,5,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,2,5,9) 30.0 estimate D2E/DX2 ! ! D8 D(6,2,5,7) -30.0 estimate D2E/DX2 ! ! D9 D(6,2,5,8) 90.0 estimate D2E/DX2 ! ! D10 D(6,2,5,9) -150.0 estimate D2E/DX2 ! ! D11 D(2,5,7,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,5,7,11) -60.0 estimate D2E/DX2 ! ! D13 D(2,5,7,12) 60.0 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,5,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -60.0 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 60.0 estimate D2E/DX2 ! ! D19 D(9,5,7,12) 180.0 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 0.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -180.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319640 0.799297 0.958434 2 6 0 0.917939 1.269647 1.247803 3 1 0 -1.074890 1.466399 0.598612 4 1 0 -0.541523 -0.239171 1.089784 5 6 0 1.237285 2.764264 1.058757 6 1 0 1.673189 0.602545 1.607626 7 6 0 2.309671 3.192911 2.077506 8 1 0 1.602274 2.928256 0.066391 9 1 0 0.349078 3.340913 1.211939 10 1 0 2.531554 4.231379 1.946155 11 1 0 1.944682 3.028919 3.069871 12 6 0 3.588024 2.362967 1.857037 13 6 0 4.800008 2.895361 2.147245 14 1 0 3.519308 1.365966 1.474720 15 1 0 4.868724 3.892362 2.529562 16 1 0 5.688214 2.318711 1.994064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 2.691159 3.490808 0.000000 6 H 2.105120 1.070000 3.052261 2.425200 2.272510 7 C 3.727598 2.514809 4.077159 4.569911 1.540000 8 H 3.003658 2.148263 3.096368 3.959267 1.070000 9 H 2.640315 2.148263 2.432624 3.691218 1.070000 10 H 4.569911 3.444314 4.739981 5.492084 2.148263 11 H 3.815302 2.732978 4.203142 4.558768 2.148263 12 C 4.303765 2.948875 4.912254 4.940947 2.514809 13 C 5.658405 4.303765 6.241363 6.282950 3.727598 14 H 3.914739 2.613022 4.678066 4.383490 2.708485 15 H 6.241363 4.912254 6.703761 6.957966 4.077159 16 H 6.282950 4.940947 6.957966 6.794858 4.569911 6 7 8 9 10 6 H 0.000000 7 C 2.708485 0.000000 8 H 2.790944 2.148263 0.000000 9 H 3.067328 2.148263 1.747303 0.000000 10 H 3.744306 1.070000 2.468846 2.468846 0.000000 11 H 2.845902 1.070000 3.024610 2.468846 1.747303 12 C 2.613022 1.540000 2.732978 3.444314 2.148263 13 C 3.914739 2.509019 3.815302 4.569911 2.640315 14 H 2.002156 2.272510 2.845902 3.744306 3.067328 15 H 4.678066 2.691159 4.203142 4.739981 2.432624 16 H 4.383489 3.490808 4.558768 5.492084 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.096368 2.105120 1.070000 3.052261 0.000000 16 H 3.959266 2.105120 1.070000 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003467 2.829200 -0.415471 2 6 0 -0.003467 1.474434 -0.449031 3 1 0 0.273670 3.340690 0.484679 4 1 0 -0.261262 3.387369 -1.289122 5 6 0 0.377545 0.671089 0.808373 6 1 0 -0.273670 0.962944 -1.349181 7 6 0 -0.377545 -0.671089 0.808373 8 1 0 1.431643 0.487303 0.808373 9 1 0 0.112816 1.229257 1.682025 10 1 0 -0.112816 -1.229257 1.682025 11 1 0 -1.431643 -0.487303 0.808373 12 6 0 0.003467 -1.474434 -0.449031 13 6 0 -0.003467 -2.829200 -0.415471 14 1 0 0.273670 -0.962944 -1.349181 15 1 0 -0.273670 -3.340690 0.484679 16 1 0 0.261262 -3.387369 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514167 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012856063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677645830 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.541371 0.400285 0.394706 -0.082277 -0.038142 2 C 0.541371 5.310822 -0.054292 -0.051928 0.271423 0.397435 3 H 0.400285 -0.054292 0.462818 -0.018839 -0.001381 0.001924 4 H 0.394706 -0.051928 -0.018839 0.464413 0.002596 -0.001078 5 C -0.082277 0.271423 -0.001381 0.002596 5.447862 -0.031168 6 H -0.038142 0.397435 0.001924 -0.001078 -0.031168 0.441025 7 C 0.002651 -0.089054 0.000017 -0.000076 0.246963 -0.003955 8 H -0.001212 -0.047962 0.000271 -0.000061 0.382174 0.001158 9 H -0.000418 -0.045519 0.001521 0.000067 0.394714 0.001492 10 H -0.000049 0.003850 0.000000 0.000000 -0.039094 0.000028 11 H 0.000196 -0.000425 0.000008 -0.000003 -0.046047 0.000596 12 C 0.000171 -0.005609 -0.000003 0.000002 -0.089054 0.000052 13 C -0.000001 0.000171 0.000000 0.000000 0.002651 0.000108 14 H 0.000108 0.000052 0.000000 -0.000003 -0.003955 0.002286 15 H 0.000000 -0.000003 0.000000 0.000000 0.000017 0.000000 16 H 0.000000 0.000002 0.000000 0.000000 -0.000076 -0.000003 7 8 9 10 11 12 1 C 0.002651 -0.001212 -0.000418 -0.000049 0.000196 0.000171 2 C -0.089054 -0.047962 -0.045519 0.003850 -0.000425 -0.005609 3 H 0.000017 0.000271 0.001521 0.000000 0.000008 -0.000003 4 H -0.000076 -0.000061 0.000067 0.000000 -0.000003 0.000002 5 C 0.246963 0.382174 0.394714 -0.039094 -0.046047 -0.089054 6 H -0.003955 0.001158 0.001492 0.000028 0.000596 0.000052 7 C 5.447862 -0.046047 -0.039094 0.394714 0.382174 0.271423 8 H -0.046047 0.494434 -0.021360 -0.001184 0.003395 -0.000425 9 H -0.039094 -0.021360 0.480653 -0.001680 -0.001184 0.003850 10 H 0.394714 -0.001184 -0.001680 0.480653 -0.021360 -0.045519 11 H 0.382174 0.003395 -0.001184 -0.021360 0.494434 -0.047962 12 C 0.271423 -0.000425 0.003850 -0.045519 -0.047962 5.310822 13 C -0.082277 0.000196 -0.000049 -0.000418 -0.001212 0.541371 14 H -0.031168 0.000596 0.000028 0.001492 0.001158 0.397435 15 H -0.001381 0.000008 0.000000 0.001521 0.000271 -0.054292 16 H 0.002596 -0.000003 0.000000 0.000067 -0.000061 -0.051928 13 14 15 16 1 C -0.000001 0.000108 0.000000 0.000000 2 C 0.000171 0.000052 -0.000003 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000003 0.000000 0.000000 5 C 0.002651 -0.003955 0.000017 -0.000076 6 H 0.000108 0.002286 0.000000 -0.000003 7 C -0.082277 -0.031168 -0.001381 0.002596 8 H 0.000196 0.000596 0.000008 -0.000003 9 H -0.000049 0.000028 0.000000 0.000000 10 H -0.000418 0.001492 0.001521 0.000067 11 H -0.001212 0.001158 0.000271 -0.000061 12 C 0.541371 0.397435 -0.054292 -0.051928 13 C 5.206050 -0.038142 0.400285 0.394706 14 H -0.038142 0.441025 0.001924 -0.001078 15 H 0.400285 0.001924 0.462818 -0.018839 16 H 0.394706 -0.001078 -0.018839 0.464413 Mulliken charges: 1 1 C -0.423438 2 C -0.230333 3 H 0.207670 4 H 0.210204 5 C -0.455347 6 H 0.228242 7 C -0.455347 8 H 0.236024 9 H 0.226979 10 H 0.226979 11 H 0.236024 12 C -0.230333 13 C -0.423438 14 H 0.228242 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 2 C -0.002091 5 C 0.007656 7 C 0.007656 12 C -0.002091 13 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2088 XYZ= 3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= -10.2014 XXXZ= 0.0000 YYYX= -11.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2149 N-N= 2.151012856063D+02 E-N=-9.682573664073D+02 KE= 2.311354237079D+02 Symmetry A KE= 1.165648366883D+02 Symmetry B KE= 1.145705870196D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051380146 0.011491663 0.014207681 2 6 -0.059262693 0.001164683 -0.018725688 3 1 -0.004752070 -0.002321583 -0.000612607 4 1 -0.005338391 -0.001282923 -0.001672515 5 6 0.008318926 -0.022536641 0.017368072 6 1 0.000161190 0.000660052 -0.000019358 7 6 0.009823198 -0.021438474 -0.017962496 8 1 0.003806031 0.002936583 -0.009836209 9 1 -0.009007534 0.003841290 -0.001845619 10 1 0.003697240 0.009030453 0.002019610 11 1 -0.004675586 -0.000828848 0.009864699 12 6 0.041383697 0.042172629 0.019311491 13 6 -0.044673303 -0.027748536 -0.014427430 14 1 -0.000579453 0.000353787 0.000033063 15 1 0.005012477 0.001690377 0.000604075 16 1 0.004706124 0.002815489 0.001693231 ------------------------------------------------------------------- Cartesian Forces: Max 0.059262693 RMS 0.018254650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989242 RMS 0.009867329 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546384D-02 EMin= 2.36824088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251297 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 ClnCor: largest displacement from symmetrization is 6.21D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R2 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R3 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R4 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R5 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R6 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R7 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R8 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R9 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R10 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R11 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R12 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R13 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A2 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A3 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A4 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A5 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A6 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A7 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A8 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A9 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A10 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A11 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A12 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A13 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A14 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A15 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A16 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A17 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A18 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A19 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A20 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D2 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D3 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D4 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D5 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D6 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D7 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D8 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D9 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D10 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D11 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D12 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D13 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D14 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D15 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D16 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D17 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D18 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D19 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D20 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D21 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D22 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D23 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D24 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D25 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D26 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D27 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.437942 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454096 0.838975 0.942749 2 6 0 0.776602 1.213218 1.213865 3 1 0 -1.182608 1.546887 0.597610 4 1 0 -0.763899 -0.181441 1.060487 5 6 0 1.264385 2.653796 1.060344 6 1 0 1.470179 0.478604 1.565031 7 6 0 2.368317 3.095538 2.073109 8 1 0 1.638256 2.815252 0.055076 9 1 0 0.391522 3.278632 1.199885 10 1 0 2.545478 4.157030 1.956363 11 1 0 1.998940 2.923188 3.078229 12 6 0 3.728359 2.421825 1.891008 13 6 0 4.867534 3.017914 2.165123 14 1 0 3.751057 1.420247 1.516374 15 1 0 4.888379 4.025332 2.533449 16 1 0 5.805493 2.515729 2.026804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314602 0.000000 3 H 1.072842 2.080772 0.000000 4 H 1.072888 2.083685 1.837577 0.000000 5 C 2.502115 1.528648 2.725279 3.486044 0.000000 6 H 2.054248 1.069591 3.019009 2.383553 2.242436 7 C 3.786265 2.610552 4.145417 4.644865 1.561889 8 H 3.011905 2.156792 3.140122 3.970059 1.084624 9 H 2.594824 2.101051 2.416518 3.650552 1.082488 10 H 4.586321 3.513723 4.749493 5.529638 2.168816 11 H 3.862849 2.809619 4.262619 4.619879 2.164256 12 C 4.571383 3.260694 5.153251 5.258055 2.610552 13 C 5.878921 4.571383 6.420688 6.570322 3.786265 14 H 4.283717 2.996957 5.020081 4.812282 2.813030 15 H 6.420688 5.153251 6.837182 7.198250 4.145417 16 H 6.570322 5.258055 7.198250 7.166966 4.644865 6 7 8 9 10 6 H 0.000000 7 C 2.813030 0.000000 8 H 2.787138 2.164256 0.000000 9 H 3.022745 2.168816 1.754894 0.000000 10 H 3.852302 1.082488 2.497661 2.446092 0.000000 11 H 2.923243 1.084624 3.046506 2.497661 1.754894 12 C 2.996957 1.528648 2.809619 3.513723 2.101051 13 C 4.283717 2.502115 3.862849 4.586321 2.594824 14 H 2.468089 2.242436 2.923243 3.852302 3.022745 15 H 5.020081 2.725279 4.262619 4.749493 2.416518 16 H 4.812282 3.486044 4.619879 5.529638 3.650552 11 12 13 14 15 11 H 0.000000 12 C 2.156792 0.000000 13 C 3.011905 1.314602 0.000000 14 H 2.787138 1.069591 2.054248 0.000000 15 H 3.140122 2.080772 1.072842 3.019009 0.000000 16 H 3.970059 2.083685 1.072888 2.383553 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000275 2.939461 -0.322639 2 6 0 -0.000275 1.630347 -0.442640 3 1 0 0.265383 3.408274 0.605220 4 1 0 -0.265379 3.573643 -1.146246 5 6 0 0.371799 0.686760 0.701025 6 1 0 -0.280245 1.201802 -1.381783 7 6 0 -0.371799 -0.686760 0.701025 8 1 0 1.439751 0.497408 0.695133 9 1 0 0.128262 1.216302 1.613196 10 1 0 -0.128262 -1.216302 1.613196 11 1 0 -1.439751 -0.497408 0.695133 12 6 0 0.000275 -1.630347 -0.442640 13 6 0 -0.000275 -2.939461 -0.322639 14 1 0 0.280245 -1.201802 -1.381783 15 1 0 -0.265383 -3.408274 0.605220 16 1 0 0.265379 -3.573643 -1.146246 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528773 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302405230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000135 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685714800 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102639 0.000064413 0.001018786 2 6 0.004156479 0.007091541 0.001103913 3 1 -0.003250923 -0.001311647 -0.000391402 4 1 -0.002038573 0.000484833 -0.001130043 5 6 0.003530705 -0.004930526 0.003818634 6 1 0.005798483 -0.001330708 0.000553548 7 6 0.000935769 -0.005895865 -0.003964978 8 1 0.000033103 -0.000941732 -0.001051603 9 1 0.001979294 0.005508586 -0.001574644 10 1 -0.005272114 0.002472958 0.001682533 11 1 0.000650457 -0.000715166 0.001029207 12 6 -0.007957565 0.002122000 -0.000979371 13 6 -0.000837060 -0.000708158 -0.001027487 14 1 -0.003179153 -0.005018346 -0.000639370 15 1 0.003233831 0.001353078 0.000391962 16 1 0.001114628 0.001754740 0.001160316 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957565 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827483 RMS 0.003501913 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057679D-03 EMin= 2.35590829D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146969 RMS(Int)= 0.00244910 Iteration 2 RMS(Cart)= 0.00336228 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 ClnCor: largest displacement from symmetrization is 2.21D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R2 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R3 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R4 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R5 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R6 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R7 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R8 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R9 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R10 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R11 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R12 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R13 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A2 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A3 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A4 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A5 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A6 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A7 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A8 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A9 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A10 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A11 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A12 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A13 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A14 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A15 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A16 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A17 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A18 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A19 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A20 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D2 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D3 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D4 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D5 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D6 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D7 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D8 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D9 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D10 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D11 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D12 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D13 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D14 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D15 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D16 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D17 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D18 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D19 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D20 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D21 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D22 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D23 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D24 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D25 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.212124 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401588 0.833224 0.970797 2 6 0 0.826533 1.245952 1.181249 3 1 0 -1.189923 1.512099 0.700330 4 1 0 -0.670997 -0.202039 1.057817 5 6 0 1.273727 2.689542 1.045748 6 1 0 1.579642 0.529199 1.455479 7 6 0 2.336630 3.113953 2.088437 8 1 0 1.679155 2.855148 0.050263 9 1 0 0.404856 3.330763 1.158831 10 1 0 2.499661 4.183634 1.998481 11 1 0 1.941856 2.922525 3.083573 12 6 0 3.670185 2.409075 1.923895 13 6 0 4.834086 2.977467 2.136451 14 1 0 3.638806 1.376410 1.626017 15 1 0 4.917113 4.008203 2.430027 16 1 0 5.754158 2.435571 2.028111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312599 0.000000 3 H 1.074940 2.090027 0.000000 4 H 1.073276 2.086746 1.826294 0.000000 5 C 2.501643 1.517331 2.752319 3.484729 0.000000 6 H 2.062188 1.075226 3.034277 2.399629 2.220033 7 C 3.734794 2.567647 4.114530 4.593887 1.548253 8 H 3.043855 2.143736 3.233880 3.985571 1.087560 9 H 2.631238 2.127146 2.461927 3.694368 1.085767 10 H 4.549575 3.478103 4.736594 5.492909 2.154745 11 H 3.784274 2.770140 4.180572 4.549020 2.157175 12 C 4.468896 3.160812 5.091397 5.139442 2.567647 13 C 5.776574 4.468896 6.363838 6.448150 3.734794 14 H 4.129061 2.850213 4.918529 4.624797 2.766698 15 H 6.363838 5.091397 6.820431 7.129942 4.114530 16 H 6.448150 5.139442 7.129942 7.012922 4.593887 6 7 8 9 10 6 H 0.000000 7 C 2.766698 0.000000 8 H 2.719297 2.157175 0.000000 9 H 3.052357 2.154745 1.754699 0.000000 10 H 3.807386 1.085767 2.496729 2.412594 0.000000 11 H 2.917173 1.087560 3.045410 2.496729 1.754699 12 C 2.850213 1.517331 2.770140 3.478103 2.127146 13 C 4.129061 2.501643 3.784274 4.549575 2.631238 14 H 2.233161 2.220033 2.917173 3.807386 3.052357 15 H 4.918529 2.752319 4.180572 4.736594 2.461927 16 H 4.624797 3.484729 4.549020 5.492909 3.694368 11 12 13 14 15 11 H 0.000000 12 C 2.143736 0.000000 13 C 3.043855 1.312599 0.000000 14 H 2.719297 1.075226 2.062188 0.000000 15 H 3.233880 2.090027 1.074940 3.034277 0.000000 16 H 3.985571 2.086746 1.073276 2.399629 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034717 2.888078 -0.350915 2 6 0 0.034717 1.580025 -0.435116 3 1 0 0.140477 3.407321 0.573851 4 1 0 -0.267658 3.496231 -1.204033 5 6 0 0.387152 0.670362 0.727036 6 1 0 -0.154457 1.105846 -1.381414 7 6 0 -0.387152 -0.670362 0.727036 8 1 0 1.453105 0.455101 0.713068 9 1 0 0.168658 1.194448 1.652499 10 1 0 -0.168658 -1.194448 1.652499 11 1 0 -1.453105 -0.455101 0.713068 12 6 0 -0.034717 -1.580025 -0.435116 13 6 0 0.034717 -2.888078 -0.350915 14 1 0 0.154457 -1.105846 -1.381414 15 1 0 -0.140477 -3.407321 0.573851 16 1 0 0.267658 -3.496231 -1.204033 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639234 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725148991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001939 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688160915 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004463607 -0.001537922 0.000083883 2 6 0.004992234 0.003300489 0.000803826 3 1 -0.000218142 -0.000397998 0.000021325 4 1 -0.000522235 0.000057266 0.000133368 5 6 -0.000186848 -0.000616085 -0.000353180 6 1 0.000476804 0.000088090 -0.000899443 7 6 0.000570203 -0.000313138 0.000340620 8 1 0.000061048 -0.000636279 0.000667568 9 1 0.000940872 0.000206019 -0.001786741 10 1 -0.000795437 -0.000558542 0.001781976 11 1 0.000398916 -0.000478639 -0.000682638 12 6 -0.005874731 -0.001161384 -0.000774911 13 6 0.004248802 0.002058592 -0.000076845 14 1 -0.000391659 -0.000294477 0.000896654 15 1 0.000435078 -0.000127837 -0.000028432 16 1 0.000328702 0.000411844 -0.000127027 ------------------------------------------------------------------- Cartesian Forces: Max 0.005874731 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005421524 RMS 0.001123010 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248780D-03 EMin= 1.83996773D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146350 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 ClnCor: largest displacement from symmetrization is 2.68D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R2 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R3 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R4 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R5 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R6 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R7 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R8 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R9 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R10 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R11 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R12 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R13 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A2 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A3 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A4 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A5 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A6 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A7 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A8 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A9 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A10 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A11 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A12 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A13 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A14 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A15 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A16 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A17 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A18 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A19 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A20 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D2 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D3 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D4 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D5 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D6 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D7 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D8 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D9 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D10 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D11 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D12 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D13 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D14 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D15 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D16 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D17 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D18 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D19 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D20 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D21 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D22 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D23 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D24 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D25 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D26 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.282067 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428073 0.880149 1.007971 2 6 0 0.834880 1.242951 1.119910 3 1 0 -1.215338 1.591714 0.834585 4 1 0 -0.733420 -0.145711 1.090306 5 6 0 1.332115 2.665315 1.002210 6 1 0 1.583744 0.492184 1.306216 7 6 0 2.312719 3.054611 2.130845 8 1 0 1.826193 2.801090 0.043558 9 1 0 0.486934 3.345329 1.027209 10 1 0 2.432441 4.133055 2.129615 11 1 0 1.875757 2.780390 3.087625 12 6 0 3.666965 2.399645 1.985065 13 6 0 4.819431 3.030260 2.100625 14 1 0 3.663413 1.343833 1.774340 15 1 0 4.877729 4.085655 2.297895 16 1 0 5.758405 2.520256 1.997529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318790 0.000000 3 H 1.075255 2.099152 0.000000 4 H 1.073501 2.094952 1.821067 0.000000 5 C 2.507012 1.511362 2.769518 3.489421 0.000000 6 H 2.070477 1.076642 3.044054 2.413043 2.208672 7 C 3.674381 2.547177 4.033305 4.539135 1.544977 8 H 3.114775 2.137529 3.367376 4.041155 1.086997 9 H 2.629585 2.132991 2.451529 3.698730 1.085069 10 H 4.474598 3.453173 4.630530 5.423161 2.153142 11 H 3.639164 2.705374 4.005498 4.399904 2.158181 12 C 4.475815 3.179173 5.080673 5.161668 2.547177 13 C 5.775220 4.475815 6.331722 6.476240 3.674381 14 H 4.188387 2.905005 4.974615 4.692418 2.788809 15 H 6.331722 5.080673 6.744366 7.130759 4.033305 16 H 6.476240 5.161668 7.130759 7.076314 4.539135 6 7 8 9 10 6 H 0.000000 7 C 2.788809 0.000000 8 H 2.642751 2.158181 0.000000 9 H 3.069409 2.153142 1.748537 0.000000 10 H 3.828082 1.085069 2.548196 2.370825 0.000000 11 H 2.914546 1.086997 3.044541 2.548196 1.748537 12 C 2.905005 1.511362 2.705374 3.453173 2.132991 13 C 4.188387 2.507012 3.639164 4.474598 2.629585 14 H 2.295533 2.208672 2.914546 3.828082 3.069409 15 H 4.974615 2.769518 4.005498 4.630530 2.451529 16 H 4.692418 3.489421 4.399904 5.423161 3.698730 11 12 13 14 15 11 H 0.000000 12 C 2.137529 0.000000 13 C 3.114775 1.318790 0.000000 14 H 2.642751 1.076642 2.070477 0.000000 15 H 3.367376 2.099152 1.075255 3.044054 0.000000 16 H 4.041155 2.094952 1.073501 2.413043 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087388 2.886288 -0.297412 2 6 0 0.087388 1.587183 -0.442278 3 1 0 -0.006415 3.372177 0.658375 4 1 0 -0.325254 3.523175 -1.128194 5 6 0 0.435247 0.638199 0.681394 6 1 0 -0.017494 1.147633 -1.419495 7 6 0 -0.435247 -0.638199 0.681394 8 1 0 1.481106 0.351613 0.606506 9 1 0 0.308223 1.144640 1.632582 10 1 0 -0.308223 -1.144640 1.632582 11 1 0 -1.481106 -0.351613 0.606506 12 6 0 -0.087388 -1.587183 -0.442278 13 6 0 0.087388 -2.886288 -0.297412 14 1 0 0.017494 -1.147633 -1.419495 15 1 0 0.006415 -3.372177 0.658375 16 1 0 0.325254 -3.523175 -1.128194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442753 1.5158499 1.4225591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058259678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001746 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002068523 0.000648738 0.001430041 2 6 -0.003368171 -0.000864774 -0.000088453 3 1 0.001005857 0.000335603 -0.000371621 4 1 0.000623461 -0.000157124 0.000198226 5 6 -0.002560250 0.000181965 -0.002178831 6 1 -0.000560045 0.000044256 -0.001370068 7 6 0.001708090 0.001883606 0.002206752 8 1 0.000885611 -0.000107581 0.000725878 9 1 -0.000599682 -0.001081762 -0.000760044 10 1 0.001195141 -0.000361584 0.000740534 11 1 -0.000559108 -0.000683838 -0.000736576 12 6 0.002999049 0.001759496 0.000100547 13 6 -0.001937881 -0.000965403 -0.001434321 14 1 0.000379014 0.000394549 0.001376000 15 1 -0.000946362 -0.000479814 0.000369671 16 1 -0.000333247 -0.000546331 -0.000207735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368171 RMS 0.001250305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003875511 RMS 0.000934296 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 Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527540D-03 EMin= 9.22291370D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776469 RMS(Int)= 0.02584381 Iteration 2 RMS(Cart)= 0.03861264 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 7.83D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R2 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R3 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R4 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R5 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R6 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R7 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R8 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R9 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R10 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R11 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R12 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R13 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A2 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A3 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A4 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A5 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A6 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A7 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A8 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A9 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A10 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A11 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A12 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A13 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A14 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A15 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A16 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A17 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A18 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A19 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A20 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D2 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D3 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D4 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D5 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D6 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D7 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D8 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D9 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D10 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D11 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D12 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D13 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D14 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D15 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D16 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D17 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D18 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D19 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D20 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D21 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D22 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D23 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D24 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D25 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D26 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.605961 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387785 0.903625 1.065337 2 6 0 0.876044 1.262406 1.007111 3 1 0 -1.187658 1.621765 1.087052 4 1 0 -0.687718 -0.127149 1.092398 5 6 0 1.373857 2.682158 0.959830 6 1 0 1.637933 0.501137 0.985555 7 6 0 2.271647 3.036144 2.173203 8 1 0 1.943996 2.838384 0.046919 9 1 0 0.529667 3.363886 0.928193 10 1 0 2.389998 4.113796 2.228622 11 1 0 1.765893 2.723854 3.084005 12 6 0 3.625133 2.381810 2.097886 13 6 0 4.773764 3.019823 2.043434 14 1 0 3.621730 1.304570 2.094590 15 1 0 4.834508 4.093274 2.045937 16 1 0 5.712889 2.501243 1.995430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315058 0.000000 3 H 1.075171 2.096281 0.000000 4 H 1.073865 2.093678 1.818974 0.000000 5 C 2.505533 1.505241 2.775244 3.487101 0.000000 6 H 2.066856 1.077251 3.041393 2.411391 2.197101 7 C 3.584352 2.540398 3.891912 4.464571 1.550357 8 H 3.196509 2.132181 3.517001 4.100406 1.087598 9 H 2.629336 2.131297 2.451413 3.700853 1.085547 10 H 4.401648 3.451749 4.506996 5.361804 2.166093 11 H 3.467936 2.690939 3.731740 4.256162 2.160451 12 C 4.399398 3.162333 4.976184 5.089849 2.540398 13 C 5.663616 4.399398 6.197401 6.374612 3.584352 14 H 4.158885 2.953503 4.924018 4.650327 2.870255 15 H 6.197401 4.976184 6.579840 7.015425 3.891912 16 H 6.374612 5.089849 7.015425 6.977942 4.464571 6 7 8 9 10 6 H 0.000000 7 C 2.870255 0.000000 8 H 2.537211 2.160451 0.000000 9 H 3.070322 2.166093 1.747319 0.000000 10 H 3.893857 1.085547 2.566207 2.390463 0.000000 11 H 3.059467 1.087598 3.044458 2.566207 1.747319 12 C 2.953503 1.505241 2.690939 3.451749 2.131297 13 C 4.158885 2.505533 3.467936 4.401648 2.629336 14 H 2.410584 2.197101 3.059467 3.893857 3.070322 15 H 4.924018 2.775244 3.731740 4.506996 2.451413 16 H 4.650327 3.487101 4.256162 5.361804 3.700853 11 12 13 14 15 11 H 0.000000 12 C 2.132181 0.000000 13 C 3.196509 1.315058 0.000000 14 H 2.537211 1.077251 2.066856 0.000000 15 H 3.517001 2.096281 1.075171 3.041393 0.000000 16 H 4.100406 2.093678 1.073865 2.411391 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608933 2.765563 -0.291892 2 6 0 0.608933 1.459208 -0.442935 3 1 0 0.619414 3.231084 0.677218 4 1 0 0.600346 3.436932 -1.129970 5 6 0 0.626979 0.455850 0.678983 6 1 0 0.600200 1.045222 -1.437423 7 6 0 -0.626979 -0.455850 0.678983 8 1 0 1.512756 -0.169564 0.594565 9 1 0 0.692914 0.973883 1.630669 10 1 0 -0.692914 -0.973883 1.630669 11 1 0 -1.512756 0.169564 0.594565 12 6 0 -0.608933 -1.459208 -0.442935 13 6 0 -0.608933 -2.765563 -0.291892 14 1 0 -0.600200 -1.045222 -1.437423 15 1 0 -0.619414 -3.231084 0.677218 16 1 0 -0.600346 -3.436932 -1.129970 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742268 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549619350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990958 0.000000 0.000000 0.134175 Ang= 15.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690939091 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003146494 -0.000009508 0.000602244 2 6 0.002390183 -0.003378171 -0.000904805 3 1 0.000897600 0.000703442 -0.000315648 4 1 0.001091691 -0.000036102 0.000299670 5 6 -0.001845166 0.003106692 -0.003360626 6 1 -0.000796063 0.000147399 -0.000248989 7 6 -0.000849655 0.003425347 0.003448921 8 1 0.000345978 -0.000094194 0.001424329 9 1 -0.000196414 -0.000939930 0.001105255 10 1 0.000791396 -0.000502261 -0.001124749 11 1 -0.000192519 -0.000277779 -0.001429357 12 6 0.000695192 -0.004100542 0.000803713 13 6 0.002232310 0.002225418 -0.000572291 14 1 0.000462989 0.000659948 0.000259902 15 1 -0.001129448 -0.000141461 0.000323245 16 1 -0.000751580 -0.000788299 -0.000310813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100542 RMS 0.001584538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002264488 RMS 0.000815190 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 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880512D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930938 RMS(Int)= 0.00492630 Iteration 2 RMS(Cart)= 0.00967413 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 ClnCor: largest displacement from symmetrization is 2.34D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R2 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R3 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R4 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R5 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R6 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R7 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R8 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R9 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R10 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R11 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R12 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R13 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A2 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A3 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A4 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A5 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A6 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A7 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A8 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A9 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A10 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A11 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A12 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A13 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A14 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A15 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A16 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A17 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A18 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A19 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A20 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D2 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D3 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D4 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D5 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D6 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D7 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D8 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D9 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D10 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D11 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D12 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D13 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D14 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D15 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D16 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D17 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D18 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D19 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D20 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D21 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D22 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D23 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D24 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D25 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D26 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.408794 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321570 0.893837 1.098608 2 6 0 0.921414 1.285572 0.922556 3 1 0 -1.123457 1.592925 1.253774 4 1 0 -0.596006 -0.144125 1.097212 5 6 0 1.384806 2.719888 0.938493 6 1 0 1.689990 0.547146 0.769730 7 6 0 2.237487 3.054677 2.195300 8 1 0 1.983353 2.922498 0.054631 9 1 0 0.524178 3.380531 0.908966 10 1 0 2.382339 4.129019 2.248280 11 1 0 1.678610 2.755909 3.077863 12 6 0 3.577433 2.364293 2.182517 13 6 0 4.733390 2.966973 2.009317 14 1 0 3.554434 1.295498 2.310915 15 1 0 4.807723 4.031421 1.877990 16 1 0 5.659774 2.424665 1.989352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315088 0.000000 3 H 1.075092 2.094198 0.000000 4 H 1.073631 2.092152 1.822103 0.000000 5 C 2.504359 1.507398 2.767820 3.485882 0.000000 6 H 2.067541 1.076726 3.040301 2.410576 2.200551 7 C 3.524306 2.545910 3.784063 4.412121 1.555221 8 H 3.243149 2.135541 3.585802 4.140561 1.086518 9 H 2.633419 2.132330 2.455429 3.703168 1.085358 10 H 4.370271 3.460785 4.439755 5.334347 2.167086 11 H 3.374238 2.716723 3.539974 4.184144 2.159751 12 C 4.305731 3.131386 4.853446 4.988752 2.545910 13 C 5.538944 4.305731 6.063127 6.238055 3.524306 14 H 4.080983 2.976648 4.805067 4.557602 2.935935 15 H 6.063127 4.853446 6.443198 6.873506 3.784063 16 H 6.238055 4.988752 6.873506 6.821244 4.412121 6 7 8 9 10 6 H 0.000000 7 C 2.935935 0.000000 8 H 2.497944 2.159751 0.000000 9 H 3.067014 2.167086 1.751820 0.000000 10 H 3.936403 1.085358 2.535149 2.409721 0.000000 11 H 3.194721 1.086518 3.043116 2.535149 1.751820 12 C 2.976648 1.507398 2.716723 3.460785 2.132330 13 C 4.080983 2.504359 3.374238 4.370271 2.633419 14 H 2.532081 2.200551 3.194721 3.936403 3.067014 15 H 4.805067 2.767820 3.539974 4.439755 2.455429 16 H 4.557602 3.485882 4.184144 5.334347 3.703168 11 12 13 14 15 11 H 0.000000 12 C 2.135541 0.000000 13 C 3.243149 1.315088 0.000000 14 H 2.497944 1.076726 2.067541 0.000000 15 H 3.585802 2.094198 1.075092 3.040301 0.000000 16 H 4.140561 2.092152 1.073631 2.410576 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450973 2.732508 -0.325689 2 6 0 0.627711 1.434355 -0.439793 3 1 0 0.306948 3.206943 0.628245 4 1 0 0.440637 3.382038 -1.180491 5 6 0 0.627711 0.458974 0.709502 6 1 0 0.769028 1.005711 -1.417358 7 6 0 -0.627711 -0.458974 0.709502 8 1 0 1.512011 -0.170177 0.657488 9 1 0 0.668089 1.002670 1.647993 10 1 0 -0.668089 -1.002670 1.647993 11 1 0 -1.512011 0.170177 0.657488 12 6 0 -0.627711 -1.434355 -0.439793 13 6 0 -0.450973 -2.732508 -0.325689 14 1 0 -0.769028 -1.005711 -1.417358 15 1 0 -0.306948 -3.206943 0.628245 16 1 0 -0.440637 -3.382038 -1.180491 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732312 1.6166173 1.5273459 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119632115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000000 0.000000 -0.019354 Ang= -2.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002425782 0.000070240 0.000590166 2 6 0.002974303 -0.001975240 0.000469655 3 1 0.000401245 0.000312209 -0.000231774 4 1 0.000443100 0.000020005 -0.000271280 5 6 -0.000465707 0.002060895 -0.002093400 6 1 -0.000357465 0.000207530 -0.000140281 7 6 -0.001102703 0.001740811 0.002144788 8 1 -0.000186962 0.000061273 0.000853981 9 1 0.000048934 -0.000579641 0.000883161 10 1 0.000365523 -0.000424971 -0.000896740 11 1 0.000081249 0.000194965 -0.000850517 12 6 -0.000721189 -0.003486137 -0.000543478 13 6 0.001665109 0.001773573 -0.000565242 14 1 0.000108528 0.000395875 0.000148438 15 1 -0.000502440 -0.000066921 0.000235089 16 1 -0.000325745 -0.000304467 0.000267435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003486137 RMS 0.001131227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520417 RMS 0.000545388 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 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208491D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098033 RMS(Int)= 0.00052542 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R2 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R3 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R4 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R5 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R6 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R7 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R8 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R9 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R10 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R11 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R12 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R13 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A2 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A3 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A4 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A5 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A6 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A7 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A8 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A9 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A10 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A11 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A12 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A13 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A14 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A15 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A16 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A17 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A18 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A19 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A20 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D2 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D3 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D4 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D5 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D6 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D7 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D8 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D9 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D10 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D11 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D12 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D13 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D14 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D15 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D16 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D17 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D18 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D19 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D20 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D21 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D22 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D23 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D24 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D25 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D26 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.120816 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294726 0.875714 1.101634 2 6 0 0.941541 1.290251 0.920028 3 1 0 -1.104164 1.562955 1.267832 4 1 0 -0.551444 -0.166316 1.079686 5 6 0 1.367628 2.739394 0.944542 6 1 0 1.719930 0.570185 0.740394 7 6 0 2.235859 3.080753 2.189868 8 1 0 1.942893 2.972455 0.054524 9 1 0 0.486946 3.372386 0.948795 10 1 0 2.414104 4.150414 2.208630 11 1 0 1.672084 2.819842 3.079509 12 6 0 3.559886 2.353362 2.184960 13 6 0 4.727102 2.935271 2.005617 14 1 0 3.517239 1.290044 2.340489 15 1 0 4.815035 3.996901 1.863059 16 1 0 5.643983 2.377114 2.005935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316502 0.000000 3 H 1.074761 2.092903 0.000000 4 H 1.073411 2.091908 1.825179 0.000000 5 C 2.502280 1.510685 2.756498 3.484860 0.000000 6 H 2.069464 1.075478 3.039620 2.411782 2.207093 7 C 3.528500 2.548264 3.782805 4.420974 1.556016 8 H 3.240324 2.140471 3.569784 4.138182 1.085070 9 H 2.620638 2.131378 2.430526 3.690230 1.084572 10 H 4.391681 3.465469 4.467466 5.357531 2.164257 11 H 3.399995 2.745305 3.545348 4.226169 2.158066 12 C 4.267912 3.096125 4.818633 4.947063 2.548264 13 C 5.502520 4.267912 6.035830 6.191949 3.528500 14 H 4.029579 2.941416 4.752098 4.501642 2.944505 15 H 6.035830 4.818633 6.427698 6.837042 3.782805 16 H 6.191949 4.947063 6.837042 6.760938 4.420974 6 7 8 9 10 6 H 0.000000 7 C 2.944505 0.000000 8 H 2.508193 2.158066 0.000000 9 H 3.068551 2.164257 1.754834 0.000000 10 H 3.931365 1.084572 2.499960 2.430319 0.000000 11 H 3.245721 1.085070 3.040915 2.499960 1.754834 12 C 2.941416 1.510685 2.745305 3.465469 2.131378 13 C 4.029579 2.502280 3.399995 4.391681 2.620638 14 H 2.511737 2.207093 3.245721 3.931365 3.068551 15 H 4.752098 2.756498 3.545348 4.467466 2.430526 16 H 4.501642 3.484860 4.226169 5.357531 3.690230 11 12 13 14 15 11 H 0.000000 12 C 2.140471 0.000000 13 C 3.240324 1.316502 0.000000 14 H 2.508193 1.075478 2.069464 0.000000 15 H 3.569784 2.092903 1.074761 3.039620 0.000000 16 H 4.138182 2.091908 1.073411 2.411782 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423896 2.718408 -0.351406 2 6 0 0.617848 1.419423 -0.441941 3 1 0 0.264479 3.202948 0.594596 4 1 0 0.428456 3.353207 -1.216981 5 6 0 0.617848 0.472822 0.735393 6 1 0 0.790042 0.976237 -1.406611 7 6 0 -0.617848 -0.472822 0.735393 8 1 0 1.514127 -0.138598 0.720328 9 1 0 0.619172 1.045581 1.656394 10 1 0 -0.619172 -1.045581 1.656394 11 1 0 -1.514127 0.138598 0.720328 12 6 0 -0.617848 -1.419423 -0.441941 13 6 0 -0.423896 -2.718408 -0.351406 14 1 0 -0.790042 -0.976237 -1.406611 15 1 0 -0.264479 -3.202948 0.594596 16 1 0 -0.428456 -3.353207 -1.216981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579484 1.6388303 1.5389169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394554055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004165 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090415 0.000149865 -0.000618802 2 6 -0.000071973 0.000462245 -0.000796029 3 1 -0.000010483 -0.000113770 0.000349018 4 1 -0.000044961 0.000001519 0.000329451 5 6 0.000003909 -0.000301890 0.000790044 6 1 0.000339975 0.000009645 0.000319659 7 6 0.000202528 -0.000198498 -0.000796807 8 1 -0.000066277 -0.000197009 -0.000169131 9 1 0.000019523 0.000093984 -0.000002497 10 1 -0.000080079 0.000052798 0.000004482 11 1 0.000187502 -0.000096830 0.000165159 12 6 -0.000267252 0.000360011 0.000807144 13 6 -0.000163875 0.000028196 0.000621209 14 1 -0.000250940 -0.000225458 -0.000322576 15 1 0.000084315 -0.000065193 -0.000351437 16 1 0.000027674 0.000040384 -0.000328885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807144 RMS 0.000324403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567440 RMS 0.000201532 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07286737D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002886 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 1.26D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R2 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R3 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R4 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R5 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R6 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R7 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R8 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R9 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R10 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R11 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R12 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R13 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A2 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A3 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A4 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A5 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A6 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A7 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A8 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A9 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A10 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A11 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A12 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A13 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A14 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A15 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A16 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A17 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A18 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A19 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A20 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D2 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D3 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D4 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D5 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D6 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D7 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D8 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D9 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D10 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D11 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D12 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D13 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D14 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D15 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D16 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D17 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D18 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D19 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D20 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D21 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D22 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D23 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D24 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D25 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D26 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.054446 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277972 0.868571 1.100559 2 6 0 0.951978 1.297811 0.911459 3 1 0 -1.093010 1.545195 1.282116 4 1 0 -0.522632 -0.176453 1.081851 5 6 0 1.362793 2.750349 0.945142 6 1 0 1.738905 0.587744 0.729018 7 6 0 2.231559 3.091941 2.189567 8 1 0 1.932706 2.993793 0.054397 9 1 0 0.476018 3.374799 0.956218 10 1 0 2.420082 4.160000 2.201369 11 1 0 1.664267 2.842146 3.080226 12 6 0 3.547235 2.351165 2.193602 13 6 0 4.720266 2.918372 2.006368 14 1 0 3.491512 1.288850 2.352086 15 1 0 4.819510 3.976778 1.848263 16 1 0 5.630678 2.349667 2.003262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316352 0.000000 3 H 1.074742 2.092979 0.000000 4 H 1.073445 2.092120 1.824695 0.000000 5 C 2.501470 1.509890 2.756250 3.484205 0.000000 6 H 2.069952 1.075516 3.040128 2.413097 2.205682 7 C 3.525203 2.547506 3.777387 4.415315 1.555646 8 H 3.240080 2.138395 3.572210 4.139421 1.085123 9 H 2.621166 2.131295 2.432181 3.691135 1.084634 10 H 4.395996 3.465735 4.474824 5.358891 2.164044 11 H 3.403876 2.756062 3.538058 4.229417 2.158217 12 C 4.245590 3.080390 4.797110 4.918197 2.547506 13 C 5.477642 4.245590 6.017004 6.157975 3.525203 14 H 3.993991 2.919712 4.714700 4.458022 2.940564 15 H 6.017004 4.797110 6.418022 6.809934 3.777387 16 H 6.157975 4.918197 6.809934 6.715169 4.415315 6 7 8 9 10 6 H 0.000000 7 C 2.940564 0.000000 8 H 2.506341 2.158217 0.000000 9 H 3.068254 2.164044 1.755103 0.000000 10 H 3.923371 1.084634 2.491398 2.438509 0.000000 11 H 3.258233 1.085123 3.041496 2.491398 1.755103 12 C 2.919712 1.509890 2.756062 3.465735 2.131295 13 C 3.993991 2.501470 3.403876 4.395996 2.621166 14 H 2.489484 2.205682 3.258233 3.923371 3.068254 15 H 4.714700 2.756250 3.538058 4.474824 2.432181 16 H 4.458022 3.484205 4.229417 5.358891 3.691135 11 12 13 14 15 11 H 0.000000 12 C 2.138395 0.000000 13 C 3.240080 1.316352 0.000000 14 H 2.506341 1.075516 2.069952 0.000000 15 H 3.572210 2.092979 1.074742 3.040128 0.000000 16 H 4.139421 2.092120 1.073445 2.413097 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398299 2.709704 -0.364818 2 6 0 0.612710 1.413077 -0.439448 3 1 0 0.218484 3.201565 0.573697 4 1 0 0.393483 3.334448 -1.237719 5 6 0 0.612710 0.479161 0.746963 6 1 0 0.792372 0.959963 -1.398167 7 6 0 -0.612710 -0.479161 0.746963 8 1 0 1.515814 -0.122406 0.743527 9 1 0 0.601327 1.060655 1.662477 10 1 0 -0.601327 -1.060655 1.662477 11 1 0 -1.515814 0.122406 0.743527 12 6 0 -0.612710 -1.413077 -0.439448 13 6 0 -0.398299 -2.709704 -0.364818 14 1 0 -0.792372 -0.959963 -1.398167 15 1 0 -0.218484 -3.201565 0.573697 16 1 0 -0.393483 -3.334448 -1.237719 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875998 1.6529634 1.5487099 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291515210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004145 Ang= -0.47 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008430 -0.000111136 0.000274531 2 6 -0.000034828 0.000116590 0.000221823 3 1 -0.000053303 -0.000006478 -0.000125310 4 1 -0.000035596 0.000019447 -0.000095844 5 6 0.000068443 -0.000048761 0.000196776 6 1 0.000061440 -0.000008313 -0.000226235 7 6 -0.000016036 -0.000078270 -0.000198493 8 1 0.000042707 -0.000014507 -0.000085403 9 1 0.000103863 0.000111241 -0.000053302 10 1 -0.000151571 0.000004398 0.000054865 11 1 -0.000019244 -0.000042363 0.000084634 12 6 -0.000059610 0.000112321 -0.000218728 13 6 0.000081711 -0.000066493 -0.000276932 14 1 -0.000035554 -0.000054433 0.000225387 15 1 0.000043561 0.000030091 0.000125629 16 1 0.000012446 0.000036666 0.000096602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276932 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178961 RMS 0.000077204 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58663072D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535260 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 4.18D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R2 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R3 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R4 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R5 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R6 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R7 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R8 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R9 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R10 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R11 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R12 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R13 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A2 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A3 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A4 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A5 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A6 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A7 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A8 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A9 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A10 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A11 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A12 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A13 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A14 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A15 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A16 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A17 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A18 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A19 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A20 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D2 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D3 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D4 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D5 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D6 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D7 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D8 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D9 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D10 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D11 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D12 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D13 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D14 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D15 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D16 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D17 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D18 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D19 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D20 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D21 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D22 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D23 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D24 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D25 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D26 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.059908 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269686 0.867764 1.106541 2 6 0 0.956252 1.301564 0.901633 3 1 0 -1.083551 1.540839 1.305842 4 1 0 -0.512849 -0.177440 1.080346 5 6 0 1.365421 2.754183 0.942260 6 1 0 1.741461 0.595323 0.697457 7 6 0 2.227020 3.092739 2.192511 8 1 0 1.940262 3.000564 0.055424 9 1 0 0.478742 3.378792 0.950516 10 1 0 2.415390 4.160778 2.207136 11 1 0 1.654125 2.841643 3.079284 12 6 0 3.541652 2.350585 2.203471 13 6 0 4.714903 2.912097 2.000289 14 1 0 3.484658 1.291692 2.383788 15 1 0 4.815647 3.967570 1.824353 16 1 0 5.624451 2.342035 2.004651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316471 0.000000 3 H 1.074768 2.093188 0.000000 4 H 1.073437 2.092284 1.824564 0.000000 5 C 2.501828 1.509692 2.757147 3.484448 0.000000 6 H 2.070335 1.075647 3.040530 2.413645 2.204997 7 C 3.516161 2.547455 3.762241 4.408840 1.555668 8 H 3.246160 2.137977 3.582986 4.143420 1.085184 9 H 2.624833 2.131966 2.438255 3.694170 1.084621 10 H 4.389178 3.465332 4.463071 5.353913 2.163528 11 H 3.389537 2.756996 3.511702 4.219762 2.158209 12 C 4.234184 3.078883 4.780578 4.908289 2.547455 13 C 5.461155 4.234184 5.998722 6.141736 3.516161 14 H 3.988254 2.930821 4.700273 4.453916 2.950940 15 H 5.998722 4.780578 6.399876 6.791725 3.762241 16 H 6.141736 4.908289 6.791725 6.698399 4.408840 6 7 8 9 10 6 H 0.000000 7 C 2.950940 0.000000 8 H 2.497381 2.158209 0.000000 9 H 3.066952 2.163528 1.755074 0.000000 10 H 3.930112 1.084621 2.490322 2.437458 0.000000 11 H 3.275161 1.085184 3.041522 2.490322 1.755074 12 C 2.930821 1.509692 2.756996 3.465332 2.131966 13 C 3.988254 2.501828 3.389537 4.389178 2.624833 14 H 2.523366 2.204997 3.275161 3.930112 3.066952 15 H 4.700273 2.757147 3.511702 4.463071 2.438255 16 H 4.453916 3.484448 4.219762 5.353913 3.694170 11 12 13 14 15 11 H 0.000000 12 C 2.137977 0.000000 13 C 3.246160 1.316471 0.000000 14 H 2.497381 1.075647 2.070335 0.000000 15 H 3.582986 2.093188 1.074768 3.040530 0.000000 16 H 4.143420 2.092284 1.073437 2.413645 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372228 2.705088 -0.368734 2 6 0 0.612134 1.412505 -0.437816 3 1 0 0.170957 3.195368 0.566274 4 1 0 0.370259 3.328670 -1.242466 5 6 0 0.612134 0.479914 0.749384 6 1 0 0.816949 0.961477 -1.392615 7 6 0 -0.612134 -0.479914 0.749384 8 1 0 1.515966 -0.120674 0.746833 9 1 0 0.599234 1.061235 1.664973 10 1 0 -0.599234 -1.061235 1.664973 11 1 0 -1.515966 0.120674 0.746833 12 6 0 -0.612134 -1.412505 -0.437816 13 6 0 -0.372228 -2.705088 -0.368734 14 1 0 -0.816949 -0.961477 -1.392615 15 1 0 -0.170957 -3.195368 0.566274 16 1 0 -0.370259 -3.328670 -1.242466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830075 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022280114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003509 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060950 0.000011362 -0.000022121 2 6 -0.000058031 -0.000119042 -0.000011712 3 1 -0.000007498 0.000013154 0.000011421 4 1 0.000006533 0.000004018 -0.000006903 5 6 0.000045263 0.000113106 0.000161185 6 1 0.000048155 -0.000021104 0.000064894 7 6 -0.000113374 0.000051987 -0.000158953 8 1 -0.000016873 -0.000002687 -0.000001768 9 1 0.000024466 0.000041370 -0.000024663 10 1 -0.000046280 0.000011506 0.000025378 11 1 0.000013877 0.000009950 0.000001867 12 6 0.000125188 -0.000043742 0.000009512 13 6 -0.000051022 -0.000035426 0.000021796 14 1 -0.000019889 -0.000047409 -0.000065820 15 1 -0.000004065 0.000014874 -0.000011042 16 1 -0.000007400 -0.000001917 0.000006931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161185 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 RMS 0.000051005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49506988D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771717 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R2 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R3 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R4 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R5 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R6 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R7 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R8 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R9 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R10 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R11 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R12 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R13 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A2 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A3 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A4 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A5 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A6 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A7 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A8 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A9 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A10 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A11 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A12 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A13 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A14 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A15 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A16 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A17 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A18 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A19 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A20 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D2 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D3 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D4 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D5 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D6 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D7 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D8 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D9 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D10 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D11 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D12 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D13 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D14 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D15 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D16 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D17 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D18 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D19 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D20 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D21 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D22 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D23 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D24 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D25 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D26 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.028597 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274496 0.868710 1.104532 2 6 0 0.953584 1.299583 0.906775 3 1 0 -1.088771 1.544022 1.294415 4 1 0 -0.519096 -0.176224 1.081362 5 6 0 1.364907 2.751877 0.943448 6 1 0 1.739223 0.590973 0.712515 7 6 0 2.228999 3.091494 2.191276 8 1 0 1.938815 2.995156 0.055124 9 1 0 0.479344 3.378066 0.951168 10 1 0 2.415468 4.159854 2.206461 11 1 0 1.658966 2.838822 3.079473 12 6 0 3.544892 2.351181 2.198310 13 6 0 4.717666 2.916112 2.002365 14 1 0 3.489167 1.290533 2.368655 15 1 0 4.817215 3.973242 1.835901 16 1 0 5.628014 2.347325 2.003722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316412 0.000000 3 H 1.074777 2.093139 0.000000 4 H 1.073431 2.092194 1.824601 0.000000 5 C 2.501981 1.509864 2.757287 3.484576 0.000000 6 H 2.070237 1.075684 3.040471 2.413431 2.205209 7 C 3.519839 2.547070 3.769168 4.411567 1.555335 8 H 3.243729 2.137980 3.578814 4.141515 1.085207 9 H 2.624627 2.132361 2.437319 3.694160 1.084617 10 H 4.391103 3.465175 4.467002 5.355287 2.163627 11 H 3.394114 2.754530 3.523209 4.222193 2.157923 12 C 4.240495 3.080389 4.789506 4.914402 2.547070 13 C 5.469885 4.240495 6.008206 6.150973 3.519839 14 H 3.992631 2.926834 4.709116 4.458103 2.946051 15 H 6.008206 4.789506 6.408977 6.801736 3.769168 16 H 6.150973 4.914402 6.801736 6.708652 4.411567 6 7 8 9 10 6 H 0.000000 7 C 2.946051 0.000000 8 H 2.500420 2.157923 0.000000 9 H 3.067921 2.163627 1.754870 0.000000 10 H 3.927607 1.084617 2.492383 2.436294 0.000000 11 H 3.265235 1.085207 3.041290 2.492383 1.754870 12 C 2.926834 1.509864 2.754530 3.465175 2.132361 13 C 3.992631 2.501981 3.394114 4.391103 2.624627 14 H 2.508881 2.205209 3.265235 3.927607 3.067921 15 H 4.709116 2.757287 3.523209 4.467002 2.437319 16 H 4.458103 3.484576 4.222193 5.355287 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 C 3.243729 1.316412 0.000000 14 H 2.500420 1.075684 2.070237 0.000000 15 H 3.578814 2.093139 1.074777 3.040471 0.000000 16 H 4.141515 2.092194 1.073431 2.413431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 6 0 0.612935 1.412979 -0.438568 3 1 0 0.196002 3.198489 0.571062 4 1 0 0.383374 3.332346 -1.238950 5 6 0 0.612935 0.478621 0.747460 6 1 0 0.805868 0.961352 -1.395598 7 6 0 -0.612935 -0.478621 0.747460 8 1 0 1.515602 -0.123742 0.742379 9 1 0 0.603104 1.058370 1.664078 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 6 0 -0.385724 -2.707606 -0.366054 14 1 0 -0.805868 -0.961352 -1.395598 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\react gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001939 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012847 0.000005453 -0.000035691 2 6 -0.000007007 -0.000001594 0.000051334 3 1 0.000000388 -0.000001806 0.000012829 4 1 -0.000000161 -0.000000636 0.000005355 5 6 0.000053957 0.000003345 -0.000006648 6 1 0.000005206 0.000014631 -0.000014718 7 6 -0.000040559 -0.000035822 0.000006209 8 1 -0.000004376 0.000005936 -0.000017693 9 1 -0.000005882 -0.000013206 0.000001979 10 1 0.000013463 -0.000005168 -0.000002228 11 1 -0.000000912 0.000006884 0.000017866 12 6 0.000005604 0.000004996 -0.000051288 13 6 0.000005606 0.000012098 0.000035928 14 1 -0.000013866 0.000006361 0.000015002 15 1 0.000000875 -0.000001257 -0.000012870 16 1 0.000000512 -0.000000213 -0.000005366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053957 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86425896D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.97D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R2 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R3 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R4 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R5 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R6 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R7 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R8 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R9 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R10 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R11 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R12 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R13 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A2 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A3 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A4 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A5 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A6 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A7 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A8 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A9 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A10 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A11 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A12 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A13 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A14 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A15 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A16 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A17 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A18 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A19 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A20 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D2 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D3 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D4 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D5 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D6 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D7 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D8 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D9 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D10 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D11 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D12 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D13 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D14 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D15 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D16 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D17 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D18 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D19 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D20 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D21 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D22 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D23 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D24 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D25 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D26 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0757 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5553 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0846 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8481 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8674 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2841 -DE/DX = 0.0 ! ! A4 A(1,2,5) 124.4248 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.5293 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.0435 -DE/DX = 0.0 ! ! A7 A(2,5,7) 112.3874 -DE/DX = 0.0 ! ! A8 A(2,5,8) 109.8658 -DE/DX = 0.0 ! ! A9 A(2,5,9) 109.4551 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.2989 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.7737 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.9502 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.7737 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.2989 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.3874 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.9502 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.4551 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.8658 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.4248 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.0435 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 1.036 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.5451 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.2055 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.2134 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) 109.4464 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -129.8974 -DE/DX = 0.0 ! ! D7 D(1,2,5,9) -11.5273 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) -69.9908 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) 50.6654 -DE/DX = 0.0 ! ! D10 D(6,2,5,9) 169.0355 -DE/DX = 0.0 ! ! D11 D(2,5,7,10) -174.9616 -DE/DX = 0.0 ! ! D12 D(2,5,7,11) -57.8803 -DE/DX = 0.0 ! ! D13 D(2,5,7,12) 63.6743 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 63.4838 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -179.4349 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -57.8803 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -53.5975 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 63.4838 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -174.9616 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 109.4464 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -69.9908 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -11.5273 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 169.0355 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -129.8974 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 50.6654 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 1.036 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274496 0.868710 1.104532 2 6 0 0.953584 1.299583 0.906775 3 1 0 -1.088771 1.544022 1.294415 4 1 0 -0.519096 -0.176224 1.081362 5 6 0 1.364907 2.751877 0.943448 6 1 0 1.739223 0.590973 0.712515 7 6 0 2.228999 3.091494 2.191276 8 1 0 1.938815 2.995156 0.055124 9 1 0 0.479344 3.378066 0.951168 10 1 0 2.415468 4.159854 2.206461 11 1 0 1.658966 2.838822 3.079473 12 6 0 3.544892 2.351181 2.198310 13 6 0 4.717666 2.916112 2.002365 14 1 0 3.489167 1.290533 2.368655 15 1 0 4.817215 3.973242 1.835901 16 1 0 5.628014 2.347325 2.003722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316412 0.000000 3 H 1.074777 2.093139 0.000000 4 H 1.073431 2.092194 1.824601 0.000000 5 C 2.501981 1.509864 2.757287 3.484576 0.000000 6 H 2.070237 1.075684 3.040471 2.413431 2.205209 7 C 3.519839 2.547070 3.769168 4.411567 1.555335 8 H 3.243729 2.137980 3.578814 4.141515 1.085207 9 H 2.624627 2.132361 2.437319 3.694160 1.084617 10 H 4.391103 3.465175 4.467002 5.355287 2.163627 11 H 3.394114 2.754530 3.523209 4.222193 2.157923 12 C 4.240495 3.080389 4.789506 4.914402 2.547070 13 C 5.469885 4.240495 6.008206 6.150973 3.519839 14 H 3.992631 2.926834 4.709116 4.458103 2.946051 15 H 6.008206 4.789506 6.408977 6.801736 3.769168 16 H 6.150973 4.914402 6.801736 6.708652 4.411567 6 7 8 9 10 6 H 0.000000 7 C 2.946051 0.000000 8 H 2.500420 2.157923 0.000000 9 H 3.067921 2.163627 1.754870 0.000000 10 H 3.927607 1.084617 2.492383 2.436294 0.000000 11 H 3.265235 1.085207 3.041290 2.492383 1.754870 12 C 2.926834 1.509864 2.754530 3.465175 2.132361 13 C 3.992631 2.501981 3.394114 4.391103 2.624627 14 H 2.508881 2.205209 3.265235 3.927607 3.067921 15 H 4.709116 2.757287 3.523209 4.467002 2.437319 16 H 4.458103 3.484576 4.222193 5.355287 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 C 3.243729 1.316412 0.000000 14 H 2.500420 1.075684 2.070237 0.000000 15 H 3.578814 2.093139 1.074777 3.040471 0.000000 16 H 4.141515 2.092194 1.073431 2.413431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 6 0 0.612935 1.412979 -0.438568 3 1 0 0.196002 3.198489 0.571062 4 1 0 0.383374 3.332346 -1.238950 5 6 0 0.612935 0.478621 0.747460 6 1 0 0.805868 0.961352 -1.395598 7 6 0 -0.612935 -0.478621 0.747460 8 1 0 1.515602 -0.123742 0.742379 9 1 0 0.603104 1.058370 1.664078 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 6 0 -0.385724 -2.707606 -0.366054 14 1 0 -0.805868 -0.961352 -1.395598 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.541304 0.399740 0.396487 -0.081029 -0.041790 2 C 0.541304 5.292893 -0.054866 -0.051311 0.269589 0.398319 3 H 0.399740 -0.054866 0.469885 -0.021691 -0.001877 0.002280 4 H 0.396487 -0.051311 -0.021691 0.466163 0.002588 -0.001997 5 C -0.081029 0.269589 -0.001877 0.002588 5.452898 -0.038307 6 H -0.041790 0.398319 0.002280 -0.001997 -0.038307 0.454064 7 C 0.000612 -0.089710 0.000052 -0.000067 0.249710 -0.000602 8 H 0.001476 -0.046037 0.000056 -0.000060 0.382209 -0.000701 9 H 0.001131 -0.050720 0.002309 0.000060 0.391622 0.002158 10 H -0.000035 0.003775 -0.000002 0.000001 -0.039380 -0.000032 11 H 0.001360 -0.000136 0.000085 -0.000012 -0.048045 0.000242 12 C 0.000114 0.000248 0.000000 0.000002 -0.089710 0.001725 13 C 0.000000 0.000114 0.000000 0.000000 0.000612 0.000110 14 H 0.000110 0.001725 0.000000 -0.000002 -0.000602 0.000279 15 H 0.000000 0.000000 0.000000 0.000000 0.000052 0.000000 16 H 0.000000 0.000002 0.000000 0.000000 -0.000067 -0.000002 7 8 9 10 11 12 1 C 0.000612 0.001476 0.001131 -0.000035 0.001360 0.000114 2 C -0.089710 -0.046037 -0.050720 0.003775 -0.000136 0.000248 3 H 0.000052 0.000056 0.002309 -0.000002 0.000085 0.000000 4 H -0.000067 -0.000060 0.000060 0.000001 -0.000012 0.000002 5 C 0.249710 0.382209 0.391622 -0.039380 -0.048045 -0.089710 6 H -0.000602 -0.000701 0.002158 -0.000032 0.000242 0.001725 7 C 5.452898 -0.048045 -0.039380 0.391622 0.382209 0.269589 8 H -0.048045 0.503058 -0.022052 -0.000589 0.003404 -0.000136 9 H -0.039380 -0.022052 0.496368 -0.002240 -0.000589 0.003775 10 H 0.391622 -0.000589 -0.002240 0.496368 -0.022052 -0.050720 11 H 0.382209 0.003404 -0.000589 -0.022052 0.503058 -0.046037 12 C 0.269589 -0.000136 0.003775 -0.050720 -0.046037 5.292893 13 C -0.081029 0.001360 -0.000035 0.001131 0.001476 0.541304 14 H -0.038307 0.000242 -0.000032 0.002158 -0.000701 0.398319 15 H -0.001877 0.000085 -0.000002 0.002309 0.000056 -0.054866 16 H 0.002588 -0.000012 0.000001 0.000060 -0.000060 -0.051311 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 C 0.000114 0.001725 0.000000 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000002 0.000000 0.000000 5 C 0.000612 -0.000602 0.000052 -0.000067 6 H 0.000110 0.000279 0.000000 -0.000002 7 C -0.081029 -0.038307 -0.001877 0.002588 8 H 0.001360 0.000242 0.000085 -0.000012 9 H -0.000035 -0.000032 -0.000002 0.000001 10 H 0.001131 0.002158 0.002309 0.000060 11 H 0.001476 -0.000701 0.000056 -0.000060 12 C 0.541304 0.398319 -0.054866 -0.051311 13 C 5.196566 -0.041790 0.399740 0.396487 14 H -0.041790 0.454064 0.002280 -0.001997 15 H 0.399740 0.002280 0.469885 -0.021691 16 H 0.396487 -0.001997 -0.021691 0.466163 Mulliken charges: 1 1 C -0.416044 2 C -0.215188 3 H 0.204029 4 H 0.209840 5 C -0.450262 6 H 0.224255 7 C -0.450262 8 H 0.225743 9 H 0.217626 10 H 0.217626 11 H 0.225743 12 C -0.215188 13 C -0.416044 14 H 0.224255 15 H 0.204029 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002175 2 C 0.009067 5 C -0.006892 7 C -0.006892 12 C 0.009067 13 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5000 YYYY= -798.1497 ZZZZ= -147.2624 XXXY= -97.9755 XXXZ= 0.0000 YYYX= -93.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0534 XXZZ= -48.6103 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3214 N-N= 2.164644066673D+02 E-N=-9.711157291417D+02 KE= 2.312814771705D+02 Symmetry A KE= 1.167039137690D+02 Symmetry B KE= 1.145775634014D+02 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RHF|3-21G|C6H10|YLC11|10-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.274 4963039,0.8687098469,1.1045322898|C,0.9535839932,1.2995834941,0.906775 3583|H,-1.0887713505,1.5440216751,1.2944149634|H,-0.5190963591,-0.1762 243649,1.0813622892|C,1.3649074648,2.7518768338,0.9434481593|H,1.73922 34153,0.5909728433,0.7125154648|C,2.2289988435,3.0914942525,2.19127553 27|H,1.9388148793,2.9951561676,0.0551236262|H,0.4793443797,3.378066011 6,0.9511681274|H,2.4154683195,4.1598542058,2.2064612642|H,1.658966334, 2.8388224471,3.0794731052|C,3.5448917978,2.3511807495,2.1983102472|C,4 .7176660979,2.9161118793,2.0023654087|H,3.4891674671,1.2905333672,2.36 86545798|H,4.817214523,3.9732424016,1.835900648|H,5.6280138562,2.34732 4871,2.0037222834||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6915303| RMSD=6.993e-009|RMSF=1.866e-005|Dipole=-0.0192158,0.0465777,0.0006296| Quadrupole=0.8776042,1.6474321,-2.5250362,-0.3654134,-0.9294355,-0.325 0639|PG=C02 [X(C6H10)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:24:51 2014.