Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8136. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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; --------------- 5 hexadiene opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59711 -2.38821 -1.57115 H -0.06395 -3.31592 -1.57115 H -1.66711 -2.38821 -1.57115 C 0.07816 -1.21323 -1.57115 H 1.14816 -1.21323 -1.57115 C -0.68919 0.12197 -1.57115 C -0.77367 2.68828 -1.35748 H -1.84367 2.68828 -1.35748 C -0.0984 3.86326 -1.35748 H -0.63156 4.79097 -1.35748 H 0.9716 3.86326 -1.35748 C -0.00632 1.35308 -1.35748 H 1.11245 1.20471 -1.3094 H 0.96653 2.08775 -1.26735 H -2.09813 -0.07306 -1.66552 H -1.77261 0.70226 -1.58945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,12) 1.4239 estimate D2E/DX2 ! ! R7 R(6,15) 1.4255 estimate D2E/DX2 ! ! R8 R(6,16) 1.2292 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.3552 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(12,13) 1.1296 estimate D2E/DX2 ! ! R15 R(12,14) 1.2224 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,12) 120.7066 estimate D2E/DX2 ! ! A8 A(4,6,15) 111.9546 estimate D2E/DX2 ! ! A9 A(4,6,16) 148.0504 estimate D2E/DX2 ! ! A10 A(12,6,15) 127.029 estimate D2E/DX2 ! ! A11 A(12,6,16) 90.9608 estimate D2E/DX2 ! ! A12 A(15,6,16) 36.1404 estimate D2E/DX2 ! ! A13 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A14 A(8,7,12) 119.8865 estimate D2E/DX2 ! ! A15 A(9,7,12) 120.2269 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(6,12,7) 120.7066 estimate D2E/DX2 ! ! A20 A(6,12,13) 111.5797 estimate D2E/DX2 ! ! A21 A(6,12,14) 155.8301 estimate D2E/DX2 ! ! A22 A(7,12,13) 127.4015 estimate D2E/DX2 ! ! A23 A(7,12,14) 82.8471 estimate D2E/DX2 ! ! A24 A(13,12,14) 44.5683 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,12) 169.9493 estimate D2E/DX2 ! ! D6 D(1,4,6,15) -4.0931 estimate D2E/DX2 ! ! D7 D(1,4,6,16) -1.6126 estimate D2E/DX2 ! ! D8 D(5,4,6,12) -10.0507 estimate D2E/DX2 ! ! D9 D(5,4,6,15) 175.9069 estimate D2E/DX2 ! ! D10 D(5,4,6,16) 178.3874 estimate D2E/DX2 ! ! D11 D(4,6,12,7) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,12,13) 5.9582 estimate D2E/DX2 ! ! D13 D(4,6,12,14) 14.1484 estimate D2E/DX2 ! ! D14 D(15,6,12,7) -6.9257 estimate D2E/DX2 ! ! D15 D(15,6,12,13) 179.0325 estimate D2E/DX2 ! ! D16 D(15,6,12,14) -172.7774 estimate D2E/DX2 ! ! D17 D(16,6,12,7) -4.4542 estimate D2E/DX2 ! ! D18 D(16,6,12,13) -178.496 estimate D2E/DX2 ! ! D19 D(16,6,12,14) -170.3058 estimate D2E/DX2 ! ! D20 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(8,7,9,11) 180.0 estimate D2E/DX2 ! ! D22 D(12,7,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(12,7,9,11) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,12,6) 10.0507 estimate D2E/DX2 ! ! D25 D(8,7,12,13) -176.9285 estimate D2E/DX2 ! ! D26 D(8,7,12,14) -175.7384 estimate D2E/DX2 ! ! D27 D(9,7,12,6) -169.9493 estimate D2E/DX2 ! ! D28 D(9,7,12,13) 3.0715 estimate D2E/DX2 ! ! D29 D(9,7,12,14) 4.2616 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 -0.597111 -2.388210 -1.571145 2 1 0 -0.063948 -3.315915 -1.571145 3 1 0 -1.667111 -2.388210 -1.571145 4 6 0 0.078163 -1.213233 -1.571145 5 1 0 1.148163 -1.213233 -1.571145 6 6 0 -0.689194 0.121968 -1.571145 7 6 0 -0.773673 2.688284 -1.357482 8 1 0 -1.843673 2.688284 -1.357482 9 6 0 -0.098399 3.863261 -1.357482 10 1 0 -0.631563 4.790966 -1.357482 11 1 0 0.971601 3.863261 -1.357482 12 6 0 -0.006316 1.353082 -1.357482 13 1 0 1.112450 1.204707 -1.309400 14 1 0 0.966534 2.087752 -1.267350 15 1 0 -2.098131 -0.073065 -1.665516 16 1 0 -1.772606 0.702257 -1.589450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 C 5.084056 6.049775 5.158942 3.999139 4.354416 8 H 5.231669 6.266058 5.084056 4.354416 4.921237 9 C 6.274971 7.182438 6.448830 5.084056 5.231669 10 H 7.182438 8.129537 7.256624 6.049775 6.266058 11 H 6.448830 7.256624 6.788914 5.158942 5.084056 12 C 3.793674 4.674239 4.098923 2.576580 2.822136 13 H 3.987501 4.678509 4.550113 2.642857 2.432328 14 H 4.750950 5.509429 5.202175 3.431909 3.319907 15 H 2.760773 3.829215 2.356817 2.458688 3.441993 16 H 3.306525 4.366412 3.092321 2.663603 3.492897 6 7 8 9 10 6 C 0.000000 7 C 2.576580 0.000000 8 H 2.822136 1.070000 0.000000 9 C 3.793674 1.355200 2.103938 0.000000 10 H 4.674239 2.107479 2.427032 1.070000 0.000000 11 H 4.098923 2.103938 3.050630 1.070000 1.852234 12 C 1.423944 1.540000 2.271265 2.511867 3.494278 13 H 2.118196 2.400162 3.307866 2.921709 3.988126 14 H 2.588056 1.843118 2.875070 2.072351 3.141561 15 H 1.425499 3.078006 2.790104 4.425887 5.089647 16 H 1.229167 2.235169 2.000791 3.584512 4.251274 11 12 13 14 15 11 H 0.000000 12 C 2.693941 0.000000 13 H 2.662717 1.129586 0.000000 14 H 1.777802 1.222416 0.896008 0.000000 15 H 5.001280 2.550386 3.473809 3.770920 0.000000 16 H 4.192426 1.896619 2.941842 3.086460 0.844320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.154174 0.149228 -0.032619 2 1 0 4.065406 -0.411392 -0.048773 3 1 0 3.184791 1.217869 -0.077015 4 6 0 1.961416 -0.489555 0.043878 5 1 0 1.930800 -1.558195 0.088274 6 6 0 0.649923 0.317319 0.067129 7 6 0 -1.919682 0.470917 -0.043790 8 1 0 -1.889065 1.539557 -0.088186 9 6 0 -3.112440 -0.167866 0.032707 10 1 0 -4.023672 0.392754 0.048862 11 1 0 -3.143056 -1.236506 0.077103 12 6 0 -0.608189 -0.335957 -0.067040 13 1 0 -0.494061 -1.459737 -0.074742 14 1 0 -1.373559 -1.288919 -0.086340 15 1 0 0.889022 1.722350 0.094832 16 1 0 0.102174 1.417689 0.064392 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4700729 1.2658512 1.1899092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.9072662474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721863. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.107065518 A.U. after 25 cycles NFock= 25 Conv=0.13D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21303 -11.19775 -11.19026 -11.17554 -11.12681 Alpha occ. eigenvalues -- -11.11156 -1.11714 -1.03753 -0.97672 -0.92117 Alpha occ. eigenvalues -- -0.80286 -0.76952 -0.67851 -0.64555 -0.62896 Alpha occ. eigenvalues -- -0.57789 -0.54504 -0.51304 -0.48247 -0.47248 Alpha occ. eigenvalues -- -0.39295 -0.30739 -0.15448 Alpha virt. eigenvalues -- 0.08114 0.17221 0.17621 0.20060 0.22878 Alpha virt. eigenvalues -- 0.23256 0.30463 0.34222 0.35150 0.37602 Alpha virt. eigenvalues -- 0.39587 0.41802 0.49560 0.53201 0.56911 Alpha virt. eigenvalues -- 0.62503 0.68323 0.83850 0.91754 0.96734 Alpha virt. eigenvalues -- 0.97629 0.99415 1.01063 1.05776 1.06474 Alpha virt. eigenvalues -- 1.07735 1.10426 1.12118 1.12797 1.13810 Alpha virt. eigenvalues -- 1.16313 1.18215 1.25469 1.27983 1.31407 Alpha virt. eigenvalues -- 1.34146 1.37445 1.38870 1.41893 1.51671 Alpha virt. eigenvalues -- 1.53133 1.57755 1.63328 1.69330 1.70719 Alpha virt. eigenvalues -- 1.77488 1.83118 1.90211 2.03533 2.14284 Alpha virt. eigenvalues -- 2.22727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317980 0.401269 0.412050 0.526942 -0.032638 -0.126375 2 H 0.401269 0.482240 -0.020004 -0.051913 -0.001715 0.003229 3 H 0.412050 -0.020004 0.517162 -0.063325 0.002151 -0.004333 4 C 0.526942 -0.051913 -0.063325 5.007809 0.393186 0.408299 5 H -0.032638 -0.001715 0.002151 0.393186 0.443918 -0.030158 6 C -0.126375 0.003229 -0.004333 0.408299 -0.030158 5.930554 7 C -0.000011 0.000000 0.000000 0.000722 0.000032 -0.050521 8 H 0.000000 0.000000 0.000000 0.000007 0.000000 -0.005314 9 C 0.000000 0.000000 0.000000 -0.000020 0.000000 0.002784 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 11 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000025 12 C 0.002868 -0.000063 0.000203 -0.067017 0.000860 0.101790 13 H 0.000051 -0.000004 0.000006 0.000467 0.001376 -0.008621 14 H 0.000002 0.000000 -0.000001 -0.000063 -0.000148 -0.008347 15 H 0.003881 0.000015 0.002548 -0.010256 0.000230 0.111064 16 H 0.000133 0.000005 -0.000190 -0.010768 0.000303 0.170029 7 8 9 10 11 12 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.002868 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000203 4 C 0.000722 0.000007 -0.000020 0.000000 -0.000001 -0.067017 5 H 0.000032 0.000000 0.000000 0.000000 0.000000 0.000860 6 C -0.050521 -0.005314 0.002784 -0.000043 0.000025 0.101790 7 C 5.112125 0.394948 0.501254 -0.049074 -0.070531 0.385547 8 H 0.394948 0.432975 -0.028811 -0.002035 0.002120 -0.027883 9 C 0.501254 -0.028811 5.383408 0.405419 0.403801 -0.137004 10 H -0.049074 -0.002035 0.405419 0.451417 -0.016419 0.003469 11 H -0.070531 0.002120 0.403801 -0.016419 0.525939 -0.009593 12 C 0.385547 -0.027883 -0.137004 0.003469 -0.009593 6.129461 13 H -0.040002 0.000516 0.000253 -0.000008 -0.001457 0.226823 14 H -0.053266 0.001148 0.024544 -0.000458 0.016538 0.155394 15 H -0.000837 -0.000487 -0.000007 0.000001 -0.000002 -0.030230 16 H 0.007287 0.005244 -0.000132 -0.000009 0.000018 -0.064410 13 14 15 16 1 C 0.000051 0.000002 0.003881 0.000133 2 H -0.000004 0.000000 0.000015 0.000005 3 H 0.000006 -0.000001 0.002548 -0.000190 4 C 0.000467 -0.000063 -0.010256 -0.010768 5 H 0.001376 -0.000148 0.000230 0.000303 6 C -0.008621 -0.008347 0.111064 0.170029 7 C -0.040002 -0.053266 -0.000837 0.007287 8 H 0.000516 0.001148 -0.000487 0.005244 9 C 0.000253 0.024544 -0.000007 -0.000132 10 H -0.000008 -0.000458 0.000001 -0.000009 11 H -0.001457 0.016538 -0.000002 0.000018 12 C 0.226823 0.155394 -0.030230 -0.064410 13 H 0.401427 0.129486 0.000242 0.000738 14 H 0.129486 0.266113 0.000114 0.000701 15 H 0.000242 0.000114 0.404622 0.203514 16 H 0.000738 0.000701 0.203514 0.410561 Mulliken charges: 1 1 C -0.506150 2 H 0.186941 3 H 0.153733 4 C -0.134071 5 H 0.222602 6 C -0.494062 7 C -0.137672 8 H 0.227573 9 C -0.555490 10 H 0.207740 11 H 0.149561 12 C -0.670216 13 H 0.288706 14 H 0.468241 15 H 0.315588 16 H 0.276976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165477 4 C 0.088532 6 C 0.098501 7 C 0.089901 9 C -0.198189 12 C 0.086732 Electronic spatial extent (au): = 994.3428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0309 Y= 0.1164 Z= -0.1824 Tot= 1.0533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7976 YY= -25.0140 ZZ= -49.5586 XY= 1.4181 XZ= 0.0889 YZ= 0.1666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6742 YY= 17.1094 ZZ= -7.4352 XY= 1.4181 XZ= 0.0889 YZ= 0.1666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5801 YYY= 2.1779 ZZZ= -0.1201 XYY= -1.3528 XXY= -2.1805 XXZ= -0.0308 XZZ= -0.1316 YZZ= -0.0271 YYZ= 0.2493 XYZ= -0.0673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1329.0876 YYYY= -86.7880 ZZZZ= -55.8880 XXXY= -27.2390 XXXZ= -3.4396 YYYX= 9.0453 YYYZ= 1.2573 ZZZX= -0.3326 ZZZY= -0.2538 XXYY= -199.3433 XXZZ= -258.4134 YYZZ= -31.5707 XXYZ= -1.1004 YYXZ= 1.2021 ZZXY= -1.2110 N-N= 2.089072662474D+02 E-N=-9.544485775551D+02 KE= 2.304971656453D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029087565 0.011007782 -0.000470336 2 1 -0.004128273 -0.003514538 -0.001920197 3 1 -0.002351259 -0.006277287 0.001974548 4 6 -0.112714872 0.015481094 -0.000405094 5 1 0.001354707 0.014567146 -0.000041178 6 6 0.075409848 -0.113569639 -0.029720491 7 6 0.081744262 -0.024711709 -0.006721027 8 1 -0.002653335 -0.007821657 0.000038168 9 6 -0.034231578 -0.000790497 0.001651161 10 1 0.006744624 0.003195163 0.002326479 11 1 0.007582543 0.008988196 -0.001977054 12 6 -0.079779781 0.147266263 0.020411144 13 1 0.020782840 -0.000355873 0.002671131 14 1 -0.005123458 -0.031781561 0.000908973 15 1 0.037415303 0.009163295 0.020051761 16 1 -0.019139135 -0.020846179 -0.008777988 ------------------------------------------------------------------- Cartesian Forces: Max 0.147266263 RMS 0.039573122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081791657 RMS 0.021327921 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 0.00671 0.01002 0.01215 Eigenvalues --- 0.01215 0.01321 0.01660 0.01772 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.13502 0.15718 Eigenvalues --- 0.15894 0.15942 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20324 Eigenvalues --- 0.20446 0.22000 0.22000 0.22653 0.23099 Eigenvalues --- 0.28519 0.28519 0.30611 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.41872 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-9.32355570D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.05951928 RMS(Int)= 0.00146303 Iteration 2 RMS(Cart)= 0.00226875 RMS(Int)= 0.00017649 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00017649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00099 0.00000 0.00121 0.00121 2.02322 R2 2.02201 0.00235 0.00000 0.00287 0.00287 2.02488 R3 2.56096 -0.01232 0.00000 -0.01108 -0.01108 2.54987 R4 2.02201 0.00135 0.00000 0.00166 0.00166 2.02366 R5 2.91018 -0.07133 0.00000 -0.10727 -0.10727 2.80291 R6 2.69086 0.08179 0.00000 0.09092 0.09092 2.78178 R7 2.69380 -0.03956 0.00000 -0.09863 -0.09863 2.59517 R8 2.32279 0.00716 0.00000 0.01274 0.01274 2.33553 R9 2.02201 0.00265 0.00000 0.00324 0.00324 2.02525 R10 2.56096 -0.00004 0.00000 -0.00004 -0.00004 2.56092 R11 2.91018 -0.04782 0.00000 -0.07191 -0.07191 2.83826 R12 2.02201 -0.00059 0.00000 -0.00072 -0.00072 2.02129 R13 2.02201 0.00758 0.00000 0.00927 0.00927 2.03128 R14 2.13461 0.02074 0.00000 0.02956 0.02956 2.16417 R15 2.31003 -0.02311 0.00000 -0.04057 -0.04057 2.26947 A1 2.09241 -0.00782 0.00000 -0.01758 -0.01758 2.07483 A2 2.09836 0.00295 0.00000 0.00664 0.00664 2.10500 A3 2.09241 0.00487 0.00000 0.01094 0.01094 2.10336 A4 2.09241 -0.00704 0.00000 -0.00644 -0.00645 2.08597 A5 2.09836 0.04353 0.00000 0.07908 0.07907 2.17743 A6 2.09241 -0.03649 0.00000 -0.07263 -0.07264 2.01978 A7 2.10673 0.03629 0.00000 0.06901 0.06884 2.17557 A8 1.95398 -0.02077 0.00000 -0.04157 -0.04153 1.91245 A9 2.58397 -0.04017 0.00000 -0.08449 -0.08480 2.49916 A10 2.21707 -0.01636 0.00000 -0.03211 -0.03281 2.18426 A11 1.58756 0.00385 0.00000 0.01553 0.01607 1.60363 A12 0.63077 -0.01976 0.00000 -0.04474 -0.04399 0.58678 A13 2.09241 -0.01535 0.00000 -0.02448 -0.02450 2.06792 A14 2.09241 -0.03117 0.00000 -0.06002 -0.06004 2.03238 A15 2.09836 0.04651 0.00000 0.08451 0.08450 2.18285 A16 2.09836 0.00397 0.00000 0.00892 0.00892 2.10728 A17 2.09241 0.00710 0.00000 0.01596 0.01596 2.10837 A18 2.09241 -0.01107 0.00000 -0.02488 -0.02488 2.06753 A19 2.10673 0.03009 0.00000 0.05795 0.05798 2.16471 A20 1.94743 -0.01897 0.00000 -0.03804 -0.03804 1.90939 A21 2.71975 -0.03253 0.00000 -0.06936 -0.06935 2.65040 A22 2.22358 -0.01120 0.00000 -0.02036 -0.02037 2.20321 A23 1.44595 0.00188 0.00000 0.00987 0.00990 1.45585 A24 0.77786 -0.01320 0.00000 -0.03045 -0.03044 0.74742 D1 0.00000 -0.00124 0.00000 -0.00560 -0.00556 -0.00556 D2 3.14159 -0.00211 0.00000 -0.01030 -0.01035 3.13125 D3 3.14159 -0.00130 0.00000 -0.00586 -0.00581 3.13578 D4 0.00000 -0.00217 0.00000 -0.01055 -0.01060 -0.01060 D5 2.96618 -0.00224 0.00000 -0.01344 -0.01369 2.95249 D6 -0.07144 0.00714 0.00000 0.03392 0.03386 -0.03758 D7 -0.02815 -0.00490 0.00000 -0.02121 -0.02100 -0.04915 D8 -0.17542 -0.00311 0.00000 -0.01814 -0.01832 -0.19374 D9 3.07015 0.00627 0.00000 0.02922 0.02923 3.09938 D10 3.11345 -0.00577 0.00000 -0.02591 -0.02563 3.08782 D11 -3.14159 0.00202 0.00000 0.00592 0.00564 -3.13595 D12 0.10399 0.00377 0.00000 0.01199 0.01173 0.11572 D13 0.24694 0.00170 0.00000 0.00898 0.00873 0.25566 D14 -0.12088 -0.00843 0.00000 -0.04831 -0.04831 -0.16918 D15 3.12471 -0.00668 0.00000 -0.04223 -0.04221 3.08249 D16 -3.01553 -0.00875 0.00000 -0.04525 -0.04522 -3.06076 D17 -0.07774 -0.00161 0.00000 -0.00058 -0.00034 -0.07808 D18 -3.11534 0.00014 0.00000 0.00549 0.00575 -3.10959 D19 -2.97240 -0.00193 0.00000 0.00248 0.00274 -2.96966 D20 0.00000 0.00118 0.00000 0.00501 0.00496 0.00496 D21 3.14159 0.00088 0.00000 0.00359 0.00354 -3.13805 D22 3.14159 0.00289 0.00000 0.01426 0.01431 -3.12729 D23 0.00000 0.00259 0.00000 0.01284 0.01289 0.01289 D24 0.17542 0.00375 0.00000 0.01168 0.01161 0.18703 D25 -3.08798 0.00182 0.00000 0.00462 0.00460 -3.08339 D26 -3.06721 -0.00345 0.00000 -0.00510 -0.00510 -3.07232 D27 -2.96618 0.00204 0.00000 0.00244 0.00244 -2.96374 D28 0.05361 0.00011 0.00000 -0.00462 -0.00458 0.04903 D29 0.07438 -0.00516 0.00000 -0.01434 -0.01428 0.06010 Item Value Threshold Converged? Maximum Force 0.081792 0.000450 NO RMS Force 0.021328 0.000300 NO Maximum Displacement 0.241376 0.001800 NO RMS Displacement 0.058406 0.001200 NO Predicted change in Energy=-4.267219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621530 -2.418328 -1.571236 2 1 0 -0.061321 -3.330703 -1.574188 3 1 0 -1.691877 -2.468272 -1.566617 4 6 0 0.008652 -1.225193 -1.573003 5 1 0 1.079070 -1.193882 -1.572224 6 6 0 -0.673930 0.091619 -1.581871 7 6 0 -0.710874 2.708359 -1.361396 8 1 0 -1.782160 2.678142 -1.364388 9 6 0 -0.098454 3.917232 -1.352361 10 1 0 -0.671511 4.820346 -1.343750 11 1 0 0.973918 3.990992 -1.352369 12 6 0 -0.004321 1.382993 -1.356203 13 1 0 1.127739 1.219596 -1.298839 14 1 0 0.980891 2.064624 -1.272435 15 1 0 -2.033375 -0.095158 -1.636543 16 1 0 -1.785734 0.629588 -1.626054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070640 0.000000 3 H 1.071521 1.844601 0.000000 4 C 1.349335 2.106673 2.106439 0.000000 5 H 2.095546 2.422086 3.049959 1.070876 0.000000 6 C 2.510516 3.476728 2.754903 1.483236 2.173848 7 C 5.131757 6.077620 5.272759 4.004413 4.298352 8 H 5.231047 6.253920 5.151177 4.299598 4.818962 9 C 6.360883 7.251424 6.584799 5.148270 5.249608 10 H 7.242420 8.177104 7.363068 6.087997 6.267987 11 H 6.608535 7.397847 6.991027 5.309331 5.190598 12 C 3.857101 4.719078 4.210031 2.617213 2.803691 13 H 4.045817 4.711147 4.649980 2.702686 2.429400 14 H 4.770104 5.503346 5.270425 3.443615 3.273740 15 H 2.719317 3.789674 2.398579 2.334714 3.301309 16 H 3.263153 4.319745 3.099852 2.581249 3.396328 6 7 8 9 10 6 C 0.000000 7 C 2.626272 0.000000 8 H 2.822335 1.071716 0.000000 9 C 3.875457 1.355181 2.090540 0.000000 10 H 4.734719 2.112427 2.413091 1.069618 0.000000 11 H 4.239479 2.117487 3.052816 1.074905 1.842644 12 C 1.472056 1.501945 2.199588 2.535990 3.501527 13 H 2.144401 2.366607 3.255636 2.963723 4.025508 14 H 2.593633 1.812285 2.831839 2.145584 3.213957 15 H 1.373304 3.111980 2.797922 4.463626 5.109068 16 H 1.235909 2.355134 2.065201 3.705459 4.345531 11 12 13 14 15 11 H 0.000000 12 C 2.785431 0.000000 13 H 2.776178 1.145230 0.000000 14 H 1.928038 1.200950 0.858099 0.000000 15 H 5.081455 2.525981 3.440242 3.725994 0.000000 16 H 4.357708 1.952913 2.990570 3.136652 0.765959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.190068 0.133801 -0.035876 2 1 0 4.078454 -0.463662 -0.044738 3 1 0 3.282798 1.199865 -0.091246 4 6 0 1.973708 -0.444899 0.043360 5 1 0 1.899346 -1.512056 0.092585 6 6 0 0.687012 0.292259 0.074989 7 6 0 -1.933152 0.429664 -0.039752 8 1 0 -1.859752 1.497830 -0.086762 9 6 0 -3.164970 -0.131117 0.028537 10 1 0 -4.043835 0.478533 0.030789 11 1 0 -3.281752 -1.198401 0.080372 12 6 0 -0.638723 -0.331619 -0.066972 13 1 0 -0.523612 -1.470981 -0.079383 14 1 0 -1.362402 -1.289978 -0.077867 15 1 0 0.930505 1.643721 0.060045 16 1 0 0.196595 1.426596 0.090483 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9480168 1.2330135 1.1657949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.6163597316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001600 -0.000015 0.002887 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721709. 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) = -231.149025631 A.U. after 18 cycles NFock= 18 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018472424 0.007274921 -0.000515161 2 1 -0.002887891 -0.001632168 -0.001520321 3 1 -0.001968289 -0.004516667 0.001363763 4 6 -0.078806241 0.014205149 -0.000846273 5 1 0.001799124 0.008895059 0.000268979 6 6 0.066499017 -0.062639640 -0.019033440 7 6 0.049393378 -0.019554394 -0.000448399 8 1 -0.002591311 -0.004689051 -0.000616331 9 6 -0.019148530 -0.008164716 0.000744860 10 1 0.003424199 0.001519337 0.002005538 11 1 0.002924092 0.005418934 -0.001897511 12 6 -0.074775044 0.099248808 0.016344733 13 1 0.016733444 -0.008803156 0.007699727 14 1 0.004998573 -0.018500968 -0.009040719 15 1 0.018365459 -0.024120567 0.015799420 16 1 -0.002432406 0.016059119 -0.010308867 ------------------------------------------------------------------- Cartesian Forces: Max 0.099248808 RMS 0.027799707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050687832 RMS 0.014085754 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= -4.20D-02 DEPred=-4.27D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5381D-01 Trust test= 9.83D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00750 0.01003 0.01238 Eigenvalues --- 0.01256 0.01323 0.01618 0.01787 0.02680 Eigenvalues --- 0.02681 0.02681 0.02683 0.09124 0.13956 Eigenvalues --- 0.15829 0.15937 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17020 0.20303 Eigenvalues --- 0.20862 0.21960 0.22580 0.22926 0.25993 Eigenvalues --- 0.28421 0.30472 0.32748 0.37212 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37285 0.51727 Eigenvalues --- 0.53855 0.57045 RFO step: Lambda=-6.30041749D-02 EMin= 2.36818187D-03 Quartic linear search produced a step of 1.13450. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.12278894 RMS(Int)= 0.01539295 Iteration 2 RMS(Cart)= 0.03016846 RMS(Int)= 0.00231620 Iteration 3 RMS(Cart)= 0.00028222 RMS(Int)= 0.00230918 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00230918 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00230918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02322 -0.00012 0.00137 -0.00141 -0.00003 2.02318 R2 2.02488 0.00218 0.00326 0.00645 0.00971 2.03460 R3 2.54987 -0.00736 -0.01257 -0.01355 -0.02612 2.52375 R4 2.02366 0.00206 0.00188 0.00691 0.00879 2.03245 R5 2.80291 -0.05069 -0.12170 -0.15995 -0.28164 2.52127 R6 2.78178 0.03438 0.10315 0.05570 0.15884 2.94063 R7 2.59517 -0.01553 -0.11190 -0.02008 -0.13198 2.46318 R8 2.33553 0.00955 0.01445 0.04514 0.05960 2.39513 R9 2.02525 0.00272 0.00368 0.00832 0.01200 2.03725 R10 2.56092 -0.00687 -0.00004 -0.01977 -0.01981 2.54111 R11 2.83826 -0.03847 -0.08159 -0.12959 -0.21118 2.62708 R12 2.02129 -0.00054 -0.00082 -0.00157 -0.00239 2.01890 R13 2.03128 0.00329 0.01052 0.00587 0.01639 2.04766 R14 2.16417 0.01818 0.03354 0.06063 0.09417 2.25834 R15 2.26947 -0.00703 -0.04602 -0.00339 -0.04941 2.22006 A1 2.07483 -0.00521 -0.01995 -0.02132 -0.04127 2.03356 A2 2.10500 0.00148 0.00753 0.00427 0.01180 2.11679 A3 2.10336 0.00373 0.01241 0.01706 0.02947 2.13283 A4 2.08597 -0.00457 -0.00731 -0.01159 -0.01891 2.06706 A5 2.17743 0.02702 0.08971 0.08989 0.17959 2.35702 A6 2.01978 -0.02246 -0.08241 -0.07833 -0.16074 1.85903 A7 2.17557 0.02942 0.07810 0.12153 0.19878 2.37435 A8 1.91245 -0.03523 -0.04711 -0.21575 -0.25907 1.65338 A9 2.49916 -0.01170 -0.09621 0.01764 -0.08341 2.41575 A10 2.18426 0.00494 -0.03723 0.08531 0.04186 2.22612 A11 1.60363 -0.01742 0.01823 -0.13365 -0.11144 1.49219 A12 0.58678 0.02365 -0.04991 0.23490 0.19384 0.78062 A13 2.06792 -0.00716 -0.02779 -0.01507 -0.04288 2.02504 A14 2.03238 -0.01652 -0.06811 -0.04905 -0.11718 1.91520 A15 2.18285 0.02367 0.09586 0.06415 0.16000 2.34285 A16 2.10728 0.00149 0.01012 0.00180 0.01192 2.11920 A17 2.10837 0.00453 0.01811 0.01776 0.03587 2.14424 A18 2.06753 -0.00602 -0.02823 -0.01956 -0.04779 2.01974 A19 2.16471 0.01901 0.06578 0.06799 0.13275 2.29746 A20 1.90939 -0.01920 -0.04316 -0.09649 -0.13764 1.77176 A21 2.65040 -0.02728 -0.07868 -0.13249 -0.21287 2.43753 A22 2.20321 0.00047 -0.02311 0.03619 0.00975 2.21296 A23 1.45585 0.00769 0.01123 0.05892 0.07273 1.52859 A24 0.74742 -0.00733 -0.03453 -0.02431 -0.05310 0.69432 D1 -0.00556 -0.00098 -0.00630 -0.00712 -0.01325 -0.01880 D2 3.13125 -0.00169 -0.01174 -0.01182 -0.02374 3.10751 D3 3.13578 -0.00083 -0.00659 -0.00373 -0.01014 3.12564 D4 -0.01060 -0.00154 -0.01203 -0.00843 -0.02063 -0.03123 D5 2.95249 -0.00056 -0.01553 0.01143 -0.00362 2.94887 D6 -0.03758 0.00577 0.03841 0.06913 0.10337 0.06579 D7 -0.04915 -0.00452 -0.02383 -0.06099 -0.08152 -0.13067 D8 -0.19374 -0.00121 -0.02078 0.00703 -0.01301 -0.20674 D9 3.09938 0.00512 0.03316 0.06473 0.09398 -3.08982 D10 3.08782 -0.00517 -0.02908 -0.06538 -0.09091 2.99690 D11 -3.13595 0.00255 0.00640 0.03582 0.04033 -3.09562 D12 0.11572 0.00027 0.01331 -0.03690 -0.02260 0.09312 D13 0.25566 0.00375 0.00990 0.06869 0.07596 0.33162 D14 -0.16918 -0.00760 -0.05481 -0.05509 -0.11199 -0.28117 D15 3.08249 -0.00988 -0.04789 -0.12781 -0.17492 2.90758 D16 -3.06076 -0.00640 -0.05130 -0.02222 -0.07636 -3.13712 D17 -0.07808 0.00365 -0.00039 0.08130 0.08275 0.00467 D18 -3.10959 0.00137 0.00652 0.00858 0.01983 -3.08977 D19 -2.96966 0.00485 0.00311 0.11417 0.11838 -2.85128 D20 0.00496 0.00132 0.00563 0.01554 0.02108 0.02604 D21 -3.13805 0.00128 0.00402 0.01770 0.02163 -3.11642 D22 -3.12729 0.00214 0.01623 0.01193 0.02825 -3.09904 D23 0.01289 0.00210 0.01462 0.01409 0.02880 0.04169 D24 0.18703 0.00207 0.01317 -0.00779 0.00581 0.19284 D25 -3.08339 0.00382 0.00521 0.06960 0.07692 -3.00647 D26 -3.07232 -0.00441 -0.00579 -0.05151 -0.06003 -3.13235 D27 -2.96374 0.00130 0.00276 -0.00410 -0.00078 -2.96452 D28 0.04903 0.00306 -0.00519 0.07330 0.07033 0.11936 D29 0.06010 -0.00518 -0.01620 -0.04782 -0.06662 -0.00652 Item Value Threshold Converged? Maximum Force 0.050688 0.000450 NO RMS Force 0.014086 0.000300 NO Maximum Displacement 0.410171 0.001800 NO RMS Displacement 0.125159 0.001200 NO Predicted change in Energy=-6.577066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694886 -2.422508 -1.579312 2 1 0 -0.094034 -3.308597 -1.586712 3 1 0 -1.762006 -2.565306 -1.587359 4 6 0 -0.139443 -1.208076 -1.564128 5 1 0 0.933425 -1.135895 -1.541642 6 6 0 -0.603370 0.042700 -1.584405 7 6 0 -0.595353 2.721873 -1.359520 8 1 0 -1.668778 2.621926 -1.357768 9 6 0 -0.119856 3.979600 -1.344198 10 1 0 -0.775335 4.822436 -1.307395 11 1 0 0.939118 4.208045 -1.367119 12 6 0 -0.006681 1.462470 -1.361466 13 1 0 1.155693 1.215509 -1.234704 14 1 0 1.035630 2.004376 -1.351984 15 1 0 -1.858210 -0.307335 -1.541279 16 1 0 -1.710731 0.640736 -1.734483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070622 0.000000 3 H 1.076662 1.826093 0.000000 4 C 1.335513 2.101133 2.115496 0.000000 5 H 2.075618 2.403817 3.051336 1.075528 0.000000 6 C 2.466912 3.389782 2.853794 1.334196 1.937176 7 C 5.150037 6.055536 5.419156 3.961593 4.153638 8 H 5.142360 6.140305 5.193147 4.129209 4.574548 9 C 6.432179 7.292276 6.752153 5.192372 5.226535 10 H 7.250491 8.164305 7.458594 6.069377 6.202937 11 H 6.832220 7.590490 7.295400 5.525981 5.346792 12 C 3.951473 4.777180 4.399452 2.681513 2.769073 13 H 4.096165 4.706725 4.788725 2.767609 2.381746 14 H 4.758536 5.436812 5.363223 3.427193 3.147653 15 H 2.414275 3.481660 2.260489 1.940623 2.911999 16 H 3.231019 4.269986 3.209825 2.432298 3.191420 6 7 8 9 10 6 C 0.000000 7 C 2.688607 0.000000 8 H 2.799797 1.078069 0.000000 9 C 3.973747 1.344696 2.059762 0.000000 10 H 4.790843 2.108903 2.375504 1.068353 0.000000 11 H 4.447087 2.136203 3.052373 1.083576 1.822194 12 C 1.556113 1.390193 2.026553 2.519732 3.447190 13 H 2.142912 2.313196 3.157655 3.046180 4.091952 14 H 2.566810 1.781843 2.774026 2.288387 3.350080 15 H 1.303461 3.286936 2.941111 4.630176 5.248035 16 H 1.267446 2.390773 2.017124 3.719034 4.306272 11 12 13 14 15 11 H 0.000000 12 C 2.903919 0.000000 13 H 3.003283 1.195061 0.000000 14 H 2.205833 1.174803 0.806524 0.000000 15 H 5.314512 2.567627 3.390672 3.708659 0.000000 16 H 4.458962 1.928257 2.965894 3.090035 0.978733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.213848 0.130272 -0.031168 2 1 0 4.060499 -0.525024 -0.029866 3 1 0 3.422686 1.185273 -0.081763 4 6 0 1.967833 -0.346447 0.030313 5 1 0 1.828425 -1.412372 0.063928 6 6 0 0.750264 0.196981 0.078166 7 6 0 -1.931502 0.349833 -0.037489 8 1 0 -1.765427 1.413400 -0.096443 9 6 0 -3.215741 -0.044429 0.021646 10 1 0 -4.017158 0.661176 -0.013453 11 1 0 -3.508130 -1.084379 0.106207 12 6 0 -0.712091 -0.317458 -0.057335 13 1 0 -0.543351 -1.497911 -0.136259 14 1 0 -1.317418 -1.322264 0.006745 15 1 0 1.175147 1.423455 -0.041179 16 1 0 0.229062 1.346145 0.197284 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9203722 1.2048038 1.1505502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5926788812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001422 -0.000013 0.005343 Ang= 0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721691. 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) = -231.178722054 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005482484 -0.010508158 -0.000021762 2 1 -0.000115147 0.001322102 -0.001707876 3 1 -0.000721259 -0.000011540 0.002123566 4 6 0.043951976 -0.044951669 -0.013662563 5 1 0.007342133 -0.011592516 0.001965727 6 6 -0.048963204 0.093957419 -0.011116980 7 6 -0.029972120 0.016612765 0.006331555 8 1 -0.003905540 0.005099207 -0.001545005 9 6 0.008747348 -0.001542088 0.000035016 10 1 -0.001651641 -0.000865166 0.000214267 11 1 -0.003369710 -0.001957711 0.000315422 12 6 -0.010836796 -0.025020485 0.016947802 13 1 0.004209961 -0.016165767 0.026807968 14 1 0.025489697 0.001005619 -0.028462263 15 1 0.011929025 0.044994264 0.031959575 16 1 0.003347761 -0.050376274 -0.030184450 ------------------------------------------------------------------- Cartesian Forces: Max 0.093957419 RMS 0.023858826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077098300 RMS 0.017305822 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 2 3 DE= -2.97D-02 DEPred=-6.58D-02 R= 4.52D-01 Trust test= 4.52D-01 RLast= 8.25D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00827 0.00991 0.01271 Eigenvalues --- 0.01318 0.01361 0.01570 0.01787 0.02681 Eigenvalues --- 0.02681 0.02682 0.02686 0.11904 0.14137 Eigenvalues --- 0.15844 0.15948 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16407 0.19867 0.20335 Eigenvalues --- 0.21925 0.21999 0.22640 0.24004 0.27985 Eigenvalues --- 0.30000 0.32390 0.37128 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.47879 0.51464 Eigenvalues --- 0.54517 0.56726 RFO step: Lambda=-4.85343236D-02 EMin= 2.36836093D-03 Quartic linear search produced a step of -0.26070. Iteration 1 RMS(Cart)= 0.07869363 RMS(Int)= 0.01195629 Iteration 2 RMS(Cart)= 0.01074921 RMS(Int)= 0.00694604 Iteration 3 RMS(Cart)= 0.00025008 RMS(Int)= 0.00694313 Iteration 4 RMS(Cart)= 0.00000767 RMS(Int)= 0.00694313 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00694313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02318 -0.00115 0.00001 -0.00202 -0.00201 2.02117 R2 2.03460 0.00070 -0.00253 0.00540 0.00287 2.03747 R3 2.52375 0.01099 0.00681 0.00030 0.00711 2.53087 R4 2.03245 0.00659 -0.00229 0.01350 0.01121 2.04366 R5 2.52127 0.07710 0.07343 0.01407 0.08749 2.60876 R6 2.94063 -0.02220 -0.04141 0.02948 -0.01193 2.92870 R7 2.46318 -0.02251 0.03441 -0.11812 -0.08371 2.37947 R8 2.39513 -0.02312 -0.01554 -0.02034 -0.03588 2.35925 R9 2.03725 0.00341 -0.00313 0.01033 0.00720 2.04446 R10 2.54111 -0.00276 0.00517 -0.01376 -0.00859 2.53251 R11 2.62708 0.02849 0.05506 -0.04370 0.01135 2.63844 R12 2.01890 0.00034 0.00062 -0.00061 0.00001 2.01891 R13 2.04766 -0.00371 -0.00427 0.00082 -0.00345 2.04421 R14 2.25834 0.01028 -0.02455 0.05954 0.03499 2.29333 R15 2.22006 0.02285 0.01288 0.03311 0.04600 2.26605 A1 2.03356 0.00050 0.01076 -0.01634 -0.00558 2.02798 A2 2.11679 -0.00078 -0.00308 0.00242 -0.00065 2.11614 A3 2.13283 0.00029 -0.00768 0.01392 0.00623 2.13906 A4 2.06706 -0.00691 0.00493 -0.03064 -0.02571 2.04135 A5 2.35702 -0.01067 -0.04682 0.05171 0.00490 2.36192 A6 1.85903 0.01758 0.04191 -0.02108 0.02083 1.87986 A7 2.37435 -0.00902 -0.05182 0.06558 0.00837 2.38272 A8 1.65338 0.03255 0.06754 -0.03432 0.04530 1.69868 A9 2.41575 -0.02653 0.02175 -0.10901 -0.10213 2.31362 A10 2.22612 -0.02711 -0.01091 -0.06924 -0.09473 2.13140 A11 1.49219 0.03597 0.02905 0.04924 0.09163 1.58383 A12 0.78062 -0.05136 -0.05053 -0.00015 -0.01119 0.76943 A13 2.02504 0.00016 0.01118 -0.01900 -0.00782 2.01722 A14 1.91520 0.01124 0.03055 -0.01869 0.01186 1.92706 A15 2.34285 -0.01140 -0.04171 0.03769 -0.00402 2.33883 A16 2.11920 -0.00166 -0.00311 -0.00060 -0.00371 2.11549 A17 2.14424 -0.00040 -0.00935 0.01410 0.00475 2.14899 A18 2.01974 0.00205 0.01246 -0.01350 -0.00105 2.01870 A19 2.29746 0.00072 -0.03461 0.05681 0.01905 2.31651 A20 1.77176 -0.01337 0.03588 -0.09274 -0.05095 1.72081 A21 2.43753 -0.01793 0.05550 -0.16052 -0.11057 2.32696 A22 2.21296 0.01310 -0.00254 0.04188 0.03062 2.24358 A23 1.52859 0.01557 -0.01896 0.08657 0.07313 1.60172 A24 0.69432 0.00088 0.01384 -0.00246 0.02778 0.72211 D1 -0.01880 -0.00176 0.00345 -0.02027 -0.01683 -0.03564 D2 3.10751 -0.00122 0.00619 -0.02103 -0.01483 3.09268 D3 3.12564 -0.00210 0.00264 -0.02129 -0.01865 3.10699 D4 -0.03123 -0.00156 0.00538 -0.02204 -0.01665 -0.04788 D5 2.94887 -0.00125 0.00094 0.00318 -0.00133 2.94754 D6 0.06579 0.01637 -0.02695 0.18514 0.15631 0.22210 D7 -0.13067 -0.01704 0.02125 -0.20117 -0.17255 -0.30322 D8 -0.20674 -0.00088 0.00339 0.00234 0.00026 -0.20648 D9 -3.08982 0.01675 -0.02450 0.18430 0.15790 -2.93192 D10 2.99690 -0.01667 0.02370 -0.20201 -0.17096 2.82595 D11 -3.09562 0.00088 -0.01051 0.02459 0.00979 -3.08584 D12 0.09312 -0.00968 0.00589 -0.11317 -0.10765 -0.01453 D13 0.33162 0.00998 -0.01980 0.13082 0.10329 0.43491 D14 -0.28117 -0.01375 0.02920 -0.19181 -0.15622 -0.43739 D15 2.90758 -0.02432 0.04560 -0.32958 -0.27366 2.63392 D16 -3.13712 -0.00466 0.01991 -0.08558 -0.06272 3.08335 D17 0.00467 0.01026 -0.02157 0.15559 0.13143 0.13610 D18 -3.08977 -0.00030 -0.00517 0.01783 0.01399 -3.07578 D19 -2.85128 0.01936 -0.03086 0.26182 0.22493 -2.62635 D20 0.02604 0.00035 -0.00550 0.01326 0.00777 0.03381 D21 -3.11642 -0.00005 -0.00564 0.01058 0.00495 -3.11147 D22 -3.09904 -0.00002 -0.00736 0.01361 0.00624 -3.09280 D23 0.04169 -0.00042 -0.00751 0.01093 0.00342 0.04511 D24 0.19284 -0.00178 -0.00151 -0.02769 -0.02742 0.16542 D25 -3.00647 0.01043 -0.02005 0.13807 0.11919 -2.88727 D26 -3.13235 -0.01133 0.01565 -0.12928 -0.11658 3.03425 D27 -2.96452 -0.00149 0.00020 -0.02806 -0.02608 -2.99060 D28 0.11936 0.01072 -0.01834 0.13770 0.12053 0.23990 D29 -0.00652 -0.01104 0.01737 -0.12965 -0.11524 -0.12176 Item Value Threshold Converged? Maximum Force 0.077098 0.000450 NO RMS Force 0.017306 0.000300 NO Maximum Displacement 0.344911 0.001800 NO RMS Displacement 0.085042 0.001200 NO Predicted change in Energy=-4.142545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685089 -2.446681 -1.583644 2 1 0 -0.079933 -3.328360 -1.603169 3 1 0 -1.752021 -2.601812 -1.575681 4 6 0 -0.134116 -1.226051 -1.571214 5 1 0 0.945917 -1.175835 -1.547471 6 6 0 -0.614238 0.068058 -1.594310 7 6 0 -0.611552 2.757754 -1.363921 8 1 0 -1.690532 2.680287 -1.380186 9 6 0 -0.121522 4.004439 -1.323333 10 1 0 -0.769416 4.852695 -1.277675 11 1 0 0.937717 4.223843 -1.330734 12 6 0 -0.031911 1.487618 -1.376076 13 1 0 1.114326 1.177008 -1.126212 14 1 0 1.069265 1.950412 -1.481799 15 1 0 -1.820862 -0.204090 -1.358760 16 1 0 -1.720849 0.552670 -1.909289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069558 0.000000 3 H 1.078181 1.823323 0.000000 4 C 1.339277 2.103250 2.123760 0.000000 5 H 2.067979 2.385128 3.051734 1.081460 0.000000 6 C 2.515759 3.438199 2.902258 1.380496 1.995883 7 C 5.209590 6.113971 5.483654 4.017664 4.234681 8 H 5.228586 6.224756 5.286073 4.209323 4.674241 9 C 6.480919 7.338254 6.809167 5.236376 5.293855 10 H 7.306272 8.216508 7.524892 6.118900 6.273622 11 H 6.869742 7.625327 7.340590 5.559497 5.404033 12 C 3.993549 4.821569 4.440953 2.722596 2.842448 13 H 4.071640 4.685305 4.764184 2.744326 2.396182 14 H 4.735246 5.403779 5.356418 3.397946 3.129369 15 H 2.523839 3.584917 2.408498 1.983596 2.938531 16 H 3.189820 4.224774 3.172227 2.407461 3.198482 6 7 8 9 10 6 C 0.000000 7 C 2.699547 0.000000 8 H 2.833372 1.081880 0.000000 9 C 3.976342 1.340149 2.053875 0.000000 10 H 4.797613 2.102650 2.361847 1.068359 0.000000 11 H 4.443939 2.133250 3.048394 1.081749 1.820048 12 C 1.549801 1.396201 2.042914 2.518967 3.446352 13 H 2.106376 2.352429 3.192426 3.092013 4.133051 14 H 2.527865 1.868380 2.856488 2.379519 3.441753 15 H 1.259162 3.199216 2.887400 4.538803 5.165578 16 H 1.248459 2.527917 2.192629 3.849143 4.449087 11 12 13 14 15 11 H 0.000000 12 C 2.903302 0.000000 13 H 3.058795 1.213577 0.000000 14 H 2.282239 1.199143 0.852424 0.000000 15 H 5.217005 2.462219 3.252205 3.606917 0.000000 16 H 4.569487 2.002738 3.006863 3.149789 0.941155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.243999 0.130397 -0.035724 2 1 0 4.089777 -0.524185 -0.024073 3 1 0 3.459102 1.184798 -0.102393 4 6 0 1.994670 -0.347557 0.030586 5 1 0 1.882026 -1.422682 0.061804 6 6 0 0.732362 0.208661 0.085074 7 6 0 -1.960785 0.354055 -0.030585 8 1 0 -1.821360 1.426175 -0.070371 9 6 0 -3.233904 -0.062895 0.005752 10 1 0 -4.045095 0.631122 -0.035484 11 1 0 -3.512697 -1.105857 0.074211 12 6 0 -0.726459 -0.298353 -0.044017 13 1 0 -0.493218 -1.471266 -0.250518 14 1 0 -1.245941 -1.364213 0.134934 15 1 0 1.061839 1.384909 -0.220496 16 1 0 0.326266 1.355346 0.365874 --------------------------------------------------------------------- Rotational constants (GHZ): 24.6775294 1.1844132 1.1323982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0857987873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000341 -0.000166 -0.001612 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721678. 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) = -231.252074131 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005795029 0.009921958 0.000893894 2 1 0.001694045 0.001128251 0.000453559 3 1 0.001493900 0.001087204 -0.000168712 4 6 0.042601395 -0.033905930 -0.021068098 5 1 0.002203613 -0.008908643 0.000730449 6 6 -0.100043565 0.070361038 -0.017326217 7 6 -0.036320481 0.019964301 0.018794105 8 1 -0.000456757 0.003371484 -0.001247211 9 6 0.008642708 -0.004876483 -0.000643815 10 1 -0.002076078 -0.000460179 -0.000428119 11 1 -0.002883518 -0.002220059 0.000308290 12 6 0.047231902 -0.034285708 0.022725809 13 1 -0.014466621 -0.000113990 0.055625459 14 1 0.005198623 -0.011742189 -0.059839190 15 1 0.025200922 0.019449171 0.055396563 16 1 0.027774942 -0.028770225 -0.054206767 ------------------------------------------------------------------- Cartesian Forces: Max 0.100043565 RMS 0.029113992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046853016 RMS 0.017705653 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.34D-02 DEPred=-4.14D-02 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 8.4853D-01 1.9762D+00 Trust test= 1.77D+00 RLast= 6.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.22051 0.00237 0.00237 0.01135 0.01206 Eigenvalues --- 0.01261 0.01294 0.01595 0.01844 0.02409 Eigenvalues --- 0.02681 0.02681 0.02685 0.02946 0.12198 Eigenvalues --- 0.14106 0.15032 0.15546 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16515 0.19238 Eigenvalues --- 0.20424 0.21660 0.22063 0.22455 0.24481 Eigenvalues --- 0.27666 0.29947 0.32320 0.37111 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.50299 Eigenvalues --- 0.52912 0.56263 RFO step: Lambda=-2.42113667D-01 EMin=-2.20512698D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11371546 RMS(Int)= 0.03880030 Iteration 2 RMS(Cart)= 0.03068123 RMS(Int)= 0.01904556 Iteration 3 RMS(Cart)= 0.00291576 RMS(Int)= 0.01893962 Iteration 4 RMS(Cart)= 0.00031602 RMS(Int)= 0.01893857 Iteration 5 RMS(Cart)= 0.00003811 RMS(Int)= 0.01893856 Iteration 6 RMS(Cart)= 0.00000465 RMS(Int)= 0.01893856 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.01893856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02117 0.00002 0.00000 0.00601 0.00601 2.02718 R2 2.03747 -0.00164 0.00000 -0.01337 -0.01337 2.02410 R3 2.53087 -0.01000 0.00000 -0.09732 -0.09732 2.43355 R4 2.04366 0.00180 0.00000 -0.01831 -0.01831 2.02536 R5 2.60876 0.04311 0.00000 -0.10891 -0.10891 2.49985 R6 2.92870 -0.02101 0.00000 -0.00052 -0.00052 2.92818 R7 2.37947 -0.01799 0.00000 -0.05049 -0.05049 2.32898 R8 2.35925 -0.02211 0.00000 -0.05019 -0.05019 2.30905 R9 2.04446 0.00023 0.00000 -0.01351 -0.01351 2.03095 R10 2.53251 -0.00571 0.00000 -0.01850 -0.01850 2.51401 R11 2.63844 0.02824 0.00000 0.04661 0.04661 2.68504 R12 2.01891 0.00088 0.00000 0.00406 0.00406 2.02296 R13 2.04421 -0.00328 0.00000 -0.00127 -0.00127 2.04294 R14 2.29333 -0.00218 0.00000 -0.06175 -0.06175 2.23158 R15 2.26605 0.00552 0.00000 -0.10064 -0.10064 2.16541 A1 2.02798 0.00195 0.00000 0.01190 0.01190 2.03988 A2 2.11614 -0.00216 0.00000 -0.01417 -0.01417 2.10197 A3 2.13906 0.00021 0.00000 0.00228 0.00228 2.14134 A4 2.04135 -0.00074 0.00000 0.03145 0.03144 2.07279 A5 2.36192 -0.01692 0.00000 -0.06163 -0.06163 2.30028 A6 1.87986 0.01767 0.00000 0.03024 0.03023 1.91010 A7 2.38272 -0.01563 0.00000 -0.06670 -0.08206 2.30066 A8 1.69868 0.02769 0.00000 0.03228 0.03838 1.73706 A9 2.31362 -0.02088 0.00000 -0.04161 -0.05390 2.25973 A10 2.13140 -0.02164 0.00000 -0.04139 -0.05414 2.07725 A11 1.58383 0.03486 0.00000 0.09256 0.09929 1.68312 A12 0.76943 -0.00840 0.00000 0.20322 0.25732 1.02676 A13 2.01722 0.00269 0.00000 0.01493 0.01493 2.03214 A14 1.92706 0.00959 0.00000 -0.00094 -0.00095 1.92611 A15 2.33883 -0.01228 0.00000 -0.01392 -0.01392 2.32491 A16 2.11549 -0.00153 0.00000 -0.00127 -0.00127 2.11422 A17 2.14899 -0.00085 0.00000 -0.00198 -0.00198 2.14701 A18 2.01870 0.00238 0.00000 0.00326 0.00326 2.02196 A19 2.31651 -0.00529 0.00000 -0.03698 -0.05506 2.26144 A20 1.72081 0.00549 0.00000 0.14158 0.16307 1.88388 A21 2.32696 -0.02528 0.00000 -0.15550 -0.16698 2.15998 A22 2.24358 -0.00165 0.00000 -0.11874 -0.14025 2.10332 A23 1.60172 0.02526 0.00000 0.14291 0.15907 1.76079 A24 0.72211 -0.00366 0.00000 -0.03769 0.07847 0.80058 D1 -0.03564 -0.00004 0.00000 0.01604 0.01602 -0.01961 D2 3.09268 0.00082 0.00000 0.02267 0.02268 3.11536 D3 3.10699 -0.00029 0.00000 0.01581 0.01580 3.12279 D4 -0.04788 0.00058 0.00000 0.02245 0.02246 -0.02542 D5 2.94754 -0.00063 0.00000 0.02183 0.01751 2.96505 D6 0.22210 0.02779 0.00000 0.23566 0.22779 0.44988 D7 -0.30322 -0.02854 0.00000 -0.25745 -0.24524 -0.54846 D8 -0.20648 0.00011 0.00000 0.02811 0.02378 -0.18270 D9 -2.93192 0.02852 0.00000 0.24195 0.23405 -2.69787 D10 2.82595 -0.02781 0.00000 -0.25117 -0.23897 2.58698 D11 -3.08584 0.00052 0.00000 0.01302 0.01811 -3.06773 D12 -0.01453 -0.02151 0.00000 -0.20629 -0.19594 -0.21047 D13 0.43491 0.02159 0.00000 0.22694 0.19937 0.63428 D14 -0.43739 -0.02482 0.00000 -0.23082 -0.21111 -0.64850 D15 2.63392 -0.04685 0.00000 -0.45012 -0.42516 2.20875 D16 3.08335 -0.00375 0.00000 -0.01689 -0.02984 3.05350 D17 0.13610 0.02261 0.00000 0.22135 0.22396 0.36005 D18 -3.07578 0.00058 0.00000 0.00204 0.00990 -3.06587 D19 -2.62635 0.04368 0.00000 0.43527 0.40522 -2.22112 D20 0.03381 0.00005 0.00000 -0.00238 -0.00236 0.03145 D21 -3.11147 0.00013 0.00000 0.00232 0.00233 -3.10913 D22 -3.09280 -0.00081 0.00000 -0.00982 -0.00983 -3.10263 D23 0.04511 -0.00073 0.00000 -0.00512 -0.00514 0.03997 D24 0.16542 -0.00276 0.00000 -0.02604 -0.01175 0.15367 D25 -2.88727 0.02494 0.00000 0.24129 0.21431 -2.67296 D26 3.03425 -0.02445 0.00000 -0.21850 -0.20577 2.82848 D27 -2.99060 -0.00196 0.00000 -0.01877 -0.00450 -2.99510 D28 0.23990 0.02574 0.00000 0.24856 0.22156 0.46145 D29 -0.12176 -0.02365 0.00000 -0.21123 -0.19853 -0.32029 Item Value Threshold Converged? Maximum Force 0.046853 0.000450 NO RMS Force 0.017706 0.000300 NO Maximum Displacement 0.451950 0.001800 NO RMS Displacement 0.137560 0.001200 NO Predicted change in Energy=-2.205075D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688712 -2.332960 -1.594597 2 1 0 -0.087630 -3.221443 -1.586876 3 1 0 -1.751103 -2.467273 -1.618124 4 6 0 -0.134847 -1.170511 -1.576848 5 1 0 0.934391 -1.109278 -1.535871 6 6 0 -0.644905 0.049698 -1.606770 7 6 0 -0.616041 2.725001 -1.348114 8 1 0 -1.686463 2.628929 -1.352370 9 6 0 -0.132789 3.963749 -1.305401 10 1 0 -0.785030 4.810684 -1.248266 11 1 0 0.925349 4.184267 -1.326345 12 6 0 -0.004542 1.442943 -1.383520 13 1 0 1.072158 1.279412 -0.926905 14 1 0 1.055424 1.718002 -1.720961 15 1 0 -1.755746 -0.181715 -1.125735 16 1 0 -1.664330 0.452450 -2.146771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072736 0.000000 3 H 1.071106 1.826716 0.000000 4 C 1.287777 2.051500 2.072578 0.000000 5 H 2.033546 2.346991 3.010447 1.071773 0.000000 6 C 2.383091 3.318330 2.749354 1.322862 1.960212 7 C 5.064484 5.974648 5.321746 3.931778 4.140143 8 H 5.067003 6.069441 5.103536 4.110187 4.569107 9 C 6.327814 7.190845 6.638885 5.141431 5.189181 10 H 7.152682 8.069454 7.351105 6.025395 6.171311 11 H 6.719479 7.479208 7.175760 5.464469 5.297698 12 C 3.843187 4.669557 4.288975 2.623832 2.723718 13 H 4.073783 4.694504 4.741966 2.807385 2.468940 14 H 4.412286 5.071752 5.040208 3.127462 2.835916 15 H 2.446681 3.497886 2.338000 1.951546 2.874965 16 H 3.002538 4.036949 2.968465 2.301767 3.092822 6 7 8 9 10 6 C 0.000000 7 C 2.687932 0.000000 8 H 2.793205 1.074733 0.000000 9 C 3.958899 1.330359 2.048867 0.000000 10 H 4.776520 2.094899 2.362938 1.070505 0.000000 11 H 4.431591 2.122691 3.039954 1.081076 1.823155 12 C 1.549528 1.420864 2.058249 2.525275 3.459643 13 H 2.218721 2.262114 3.100355 2.966618 4.002787 14 H 2.384827 1.986670 2.912661 2.574475 3.629793 15 H 1.232442 3.130076 2.820617 4.455462 5.087372 16 H 1.221899 2.627022 2.317028 3.922084 4.535932 11 12 13 14 15 11 H 0.000000 12 C 2.895311 0.000000 13 H 2.935862 1.180900 0.000000 14 H 2.501021 1.145885 0.907285 0.000000 15 H 5.127409 2.402641 3.189274 3.444691 0.000000 16 H 4.615842 2.078106 3.108103 3.029851 1.205419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134688 0.135001 -0.036000 2 1 0 3.985430 -0.518111 -0.057106 3 1 0 3.331198 1.187383 -0.069805 4 6 0 1.942746 -0.348262 0.028037 5 1 0 1.817830 -1.412649 0.041289 6 6 0 0.757107 0.235011 0.091410 7 6 0 -1.925002 0.355310 -0.038208 8 1 0 -1.767125 1.417130 -0.089809 9 6 0 -3.190192 -0.054080 0.001163 10 1 0 -3.999808 0.644630 -0.046864 11 1 0 -3.470173 -1.095041 0.083228 12 6 0 -0.680277 -0.329893 -0.034479 13 1 0 -0.602403 -1.433938 -0.446237 14 1 0 -0.998844 -1.355150 0.366040 15 1 0 1.027883 1.307156 -0.452740 16 1 0 0.441593 1.300068 0.600469 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0975464 1.2389880 1.1844145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2779916739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000556 -0.000772 0.000042 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721926. 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) = -231.391821802 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013850322 -0.047669367 -0.000395696 2 1 -0.002724363 -0.000577701 0.000228425 3 1 -0.003587679 -0.001347742 0.000212717 4 6 0.101401307 -0.061208248 -0.023399798 5 1 0.010524472 -0.013035862 0.000185189 6 6 -0.205669119 0.170345576 -0.004739466 7 6 -0.038027874 0.021056114 0.017801722 8 1 -0.005301385 0.004693135 0.000765710 9 6 0.008534389 -0.010001414 -0.001669243 10 1 -0.001325113 -0.000867730 -0.001443938 11 1 -0.003307464 -0.001893168 0.001448889 12 6 0.105966141 -0.038665227 0.021807978 13 1 -0.041587293 -0.008522138 0.084451075 14 1 -0.018658366 -0.007371484 -0.094476021 15 1 0.050066509 0.025336515 0.050594431 16 1 0.057546161 -0.030271259 -0.051371972 ------------------------------------------------------------------- Cartesian Forces: Max 0.205669119 RMS 0.053067328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149086399 RMS 0.028838625 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.40D-01 DEPred=-2.21D-01 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2469D+00 Trust test= 6.34D-01 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.96142 0.00234 0.00237 0.00285 0.01271 Eigenvalues --- 0.01302 0.01601 0.01709 0.01779 0.02678 Eigenvalues --- 0.02681 0.02681 0.02687 0.04090 0.10745 Eigenvalues --- 0.12852 0.14485 0.14652 0.15339 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16145 0.16945 Eigenvalues --- 0.19480 0.20762 0.21982 0.22137 0.22660 Eigenvalues --- 0.27525 0.28878 0.30946 0.37050 0.37224 Eigenvalues --- 0.37229 0.37230 0.37230 0.37274 0.48251 Eigenvalues --- 0.49758 0.55333 RFO step: Lambda=-1.00654429D+00 EMin=-9.61417151D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11798984 RMS(Int)= 0.07188219 Iteration 2 RMS(Cart)= 0.06299026 RMS(Int)= 0.04523727 Iteration 3 RMS(Cart)= 0.04301688 RMS(Int)= 0.02106165 Iteration 4 RMS(Cart)= 0.03715441 RMS(Int)= 0.00246793 Iteration 5 RMS(Cart)= 0.00012103 RMS(Int)= 0.00246701 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00246701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02718 -0.00105 0.00000 -0.00756 -0.00756 2.01962 R2 2.02410 0.00372 0.00000 0.03230 0.03230 2.05640 R3 2.43355 0.05344 0.00000 0.35361 0.35361 2.78715 R4 2.02536 0.00976 0.00000 0.05528 0.05528 2.08064 R5 2.49985 0.14909 0.00000 0.77311 0.77311 3.27296 R6 2.92818 -0.03065 0.00000 -0.08590 -0.08590 2.84228 R7 2.32898 -0.03014 0.00000 -0.12272 -0.12272 2.20626 R8 2.30905 -0.03529 0.00000 -0.12174 -0.12174 2.18732 R9 2.03095 0.00486 0.00000 0.03136 0.03136 2.06231 R10 2.51401 -0.01052 0.00000 -0.02989 -0.02989 2.48412 R11 2.68504 0.02911 0.00000 0.04751 0.04751 2.73255 R12 2.02296 0.00004 0.00000 -0.00432 -0.00432 2.01864 R13 2.04294 -0.00365 0.00000 -0.00722 -0.00722 2.03572 R14 2.23158 -0.00408 0.00000 -0.00218 -0.00218 2.22940 R15 2.16541 0.00879 0.00000 0.04678 0.04678 2.21218 A1 2.03988 -0.00234 0.00000 -0.02877 -0.02877 2.01111 A2 2.10197 0.00288 0.00000 0.03335 0.03335 2.13532 A3 2.14134 -0.00054 0.00000 -0.00458 -0.00458 2.13676 A4 2.07279 -0.01062 0.00000 -0.07447 -0.07447 1.99832 A5 2.30028 -0.00633 0.00000 0.05315 0.05314 2.35343 A6 1.91010 0.01695 0.00000 0.02131 0.02131 1.93140 A7 2.30066 -0.02144 0.00000 -0.03249 -0.03445 2.26621 A8 1.73706 0.03829 0.00000 0.11768 0.11926 1.85632 A9 2.25973 -0.02519 0.00000 -0.06171 -0.06251 2.19722 A10 2.07725 -0.03389 0.00000 -0.11342 -0.11345 1.96381 A11 1.68312 0.03899 0.00000 0.07725 0.07868 1.76180 A12 1.02676 0.01500 0.00000 0.00970 0.02399 1.05075 A13 2.03214 0.00312 0.00000 0.00305 0.00305 2.03520 A14 1.92611 0.01363 0.00000 0.04175 0.04175 1.96786 A15 2.32491 -0.01674 0.00000 -0.04481 -0.04482 2.28009 A16 2.11422 -0.00139 0.00000 -0.00104 -0.00104 2.11318 A17 2.14701 -0.00044 0.00000 0.00248 0.00248 2.14949 A18 2.02196 0.00182 0.00000 -0.00144 -0.00144 2.02052 A19 2.26144 -0.00604 0.00000 0.01445 0.01171 2.27315 A20 1.88388 0.00579 0.00000 -0.03170 -0.03091 1.85297 A21 2.15998 -0.03533 0.00000 -0.09411 -0.09415 2.06583 A22 2.10332 -0.00749 0.00000 -0.00792 -0.01000 2.09332 A23 1.76079 0.02860 0.00000 0.03801 0.03697 1.79776 A24 0.80058 0.03989 0.00000 0.17146 0.17900 0.97958 D1 -0.01961 0.00011 0.00000 -0.00009 -0.00013 -0.01974 D2 3.11536 0.00039 0.00000 -0.00389 -0.00384 3.11152 D3 3.12279 -0.00039 0.00000 -0.00251 -0.00256 3.12023 D4 -0.02542 -0.00011 0.00000 -0.00631 -0.00627 -0.03169 D5 2.96505 -0.00265 0.00000 -0.00392 -0.00598 2.95907 D6 0.44988 0.03148 0.00000 0.06884 0.06766 0.51754 D7 -0.54846 -0.03028 0.00000 -0.06713 -0.06380 -0.61226 D8 -0.18270 -0.00246 0.00000 -0.00775 -0.00987 -0.19257 D9 -2.69787 0.03167 0.00000 0.06501 0.06377 -2.63410 D10 2.58698 -0.03009 0.00000 -0.07096 -0.06769 2.51928 D11 -3.06773 -0.00145 0.00000 -0.01453 -0.01547 -3.08320 D12 -0.21047 -0.03338 0.00000 -0.11869 -0.11802 -0.32849 D13 0.63428 0.02421 0.00000 0.08525 0.08098 0.71526 D14 -0.64850 -0.02077 0.00000 -0.03028 -0.02623 -0.67474 D15 2.20875 -0.05270 0.00000 -0.13445 -0.12878 2.07997 D16 3.05350 0.00489 0.00000 0.06949 0.07022 3.12373 D17 0.36005 0.02680 0.00000 0.05068 0.04928 0.40933 D18 -3.06587 -0.00513 0.00000 -0.05348 -0.05327 -3.11914 D19 -2.22112 0.05246 0.00000 0.15045 0.14573 -2.07539 D20 0.03145 -0.00096 0.00000 -0.00741 -0.00740 0.02405 D21 -3.10913 -0.00094 0.00000 -0.00818 -0.00817 -3.11730 D22 -3.10263 -0.00154 0.00000 -0.00544 -0.00545 -3.10808 D23 0.03997 -0.00152 0.00000 -0.00621 -0.00622 0.03375 D24 0.15367 0.00033 0.00000 0.00260 0.00371 0.15738 D25 -2.67296 0.03388 0.00000 0.12054 0.12019 -2.55277 D26 2.82848 -0.03495 0.00000 -0.11290 -0.11364 2.71484 D27 -2.99510 0.00086 0.00000 0.00062 0.00171 -2.99339 D28 0.46145 0.03441 0.00000 0.11856 0.11820 0.57965 D29 -0.32029 -0.03442 0.00000 -0.11489 -0.11564 -0.43593 Item Value Threshold Converged? Maximum Force 0.149086 0.000450 NO RMS Force 0.028839 0.000300 NO Maximum Displacement 0.856329 0.001800 NO RMS Displacement 0.232581 0.001200 NO Predicted change in Energy=-7.078465D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619235 -2.722904 -1.604221 2 1 0 0.004234 -3.590922 -1.609626 3 1 0 -1.689344 -2.920423 -1.610034 4 6 0 -0.067525 -1.355178 -1.588022 5 1 0 1.032137 -1.306785 -1.562257 6 6 0 -0.748879 0.236955 -1.612724 7 6 0 -0.662481 2.897887 -1.338548 8 1 0 -1.753757 2.888344 -1.342854 9 6 0 -0.084207 4.077221 -1.285713 10 1 0 -0.663112 4.973061 -1.227192 11 1 0 0.984717 4.210373 -1.298090 12 6 0 -0.091480 1.570150 -1.383278 13 1 0 0.920013 1.344932 -0.819401 14 1 0 0.968183 1.754552 -1.845342 15 1 0 -1.790932 0.156809 -1.092373 16 1 0 -1.703149 0.557883 -2.183801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068737 0.000000 3 H 1.088201 1.821476 0.000000 4 C 1.474897 2.237000 2.254058 0.000000 5 H 2.175818 2.505217 3.164265 1.101028 0.000000 6 C 2.962708 3.901260 3.294468 1.731975 2.357477 7 C 5.627232 6.528601 5.914464 4.301717 4.538837 8 H 5.730755 6.718824 5.815266 4.572851 5.040680 9 C 6.828572 7.675491 7.186701 5.440829 5.505472 10 H 7.705320 8.598454 7.969117 6.366438 6.513264 11 H 7.122970 7.868837 7.622084 5.671563 5.523682 12 C 4.331011 5.166920 4.771776 2.932582 3.093753 13 H 4.419560 5.081905 5.062322 2.976004 2.756086 14 H 4.756643 5.436806 5.382678 3.287754 3.075063 15 H 3.150810 4.187559 3.122122 2.345613 3.214438 16 H 3.503476 4.522988 3.525339 2.586507 3.368248 6 7 8 9 10 6 C 0.000000 7 C 2.676415 0.000000 8 H 2.848241 1.091326 0.000000 9 C 3.911057 1.314542 2.050388 0.000000 10 H 4.752546 2.078160 2.355616 1.068217 0.000000 11 H 4.346539 2.106541 3.041217 1.077256 1.817158 12 C 1.504071 1.446004 2.121894 2.508978 3.454118 13 H 2.154571 2.277163 3.131322 2.948103 3.979435 14 H 2.303371 2.055022 2.991142 2.610651 3.660879 15 H 1.167502 2.974477 2.743248 4.280178 4.948378 16 H 1.157478 2.696861 2.478064 3.976590 4.635793 11 12 13 14 15 11 H 0.000000 12 C 2.852408 0.000000 13 H 2.905870 1.179746 0.000000 14 H 2.516110 1.170638 1.105742 0.000000 15 H 4.917106 2.229416 2.972435 3.276043 0.000000 16 H 4.620583 2.064703 3.059741 2.946622 1.166097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.521127 0.102788 -0.045225 2 1 0 4.363266 -0.555199 -0.052600 3 1 0 3.760379 1.162965 -0.099676 4 6 0 2.133806 -0.391989 0.031317 5 1 0 2.041212 -1.488741 0.060000 6 6 0 0.572820 0.355119 0.101251 7 6 0 -2.099913 0.366629 -0.038633 8 1 0 -2.047502 1.455648 -0.086436 9 6 0 -3.302117 -0.164121 -0.006559 10 1 0 -4.176449 0.448132 -0.048714 11 1 0 -3.476167 -1.224955 0.062850 12 6 0 -0.794956 -0.256240 -0.031642 13 1 0 -0.638258 -1.300703 -0.557325 14 1 0 -0.997052 -1.285331 0.488474 15 1 0 0.667238 1.368309 -0.471107 16 1 0 0.318734 1.346755 0.641485 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5063071 1.0668683 1.0244106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.3535556399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000780 0.000023 -0.006266 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721045. 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) = -231.429129251 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014308890 0.131553470 0.001511606 2 1 0.009486915 0.005520888 0.002101270 3 1 0.010419117 0.007226831 -0.001446748 4 6 -0.031976685 -0.049210017 -0.014662657 5 1 -0.018385314 0.002351781 -0.000885240 6 6 -0.122625964 -0.034379246 -0.003074512 7 6 -0.048966809 -0.000033721 0.014573571 8 1 0.007207965 0.001653198 0.000945845 9 6 0.011565763 0.001950298 -0.000865727 10 1 -0.002144658 0.001534049 -0.001043801 11 1 -0.001019890 -0.001491042 0.000887773 12 6 0.169340185 -0.029427683 0.014364571 13 1 -0.055280575 0.007833339 0.062736442 14 1 -0.043869754 -0.008796864 -0.067133987 15 1 0.052444157 -0.009853899 0.061799918 16 1 0.049496656 -0.026431382 -0.069808324 ------------------------------------------------------------------- Cartesian Forces: Max 0.169340185 RMS 0.045379922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146638248 RMS 0.028983913 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.73D-02 DEPred=-7.08D-01 R= 5.27D-02 Trust test= 5.27D-02 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00477 0.01249 0.01253 Eigenvalues --- 0.01778 0.01809 0.01897 0.02681 0.02681 Eigenvalues --- 0.02684 0.02691 0.04814 0.10372 0.12779 Eigenvalues --- 0.14104 0.14477 0.14864 0.15979 0.15994 Eigenvalues --- 0.16000 0.16000 0.16132 0.16780 0.19487 Eigenvalues --- 0.20883 0.21991 0.22125 0.22568 0.27529 Eigenvalues --- 0.28678 0.29944 0.32369 0.37182 0.37223 Eigenvalues --- 0.37230 0.37230 0.37268 0.37382 0.49207 Eigenvalues --- 0.54603 0.55651 RFO step: Lambda=-1.34190924D-01 EMin= 2.36247246D-03 Quartic linear search produced a step of -0.43307. Iteration 1 RMS(Cart)= 0.13992973 RMS(Int)= 0.02791949 Iteration 2 RMS(Cart)= 0.05423898 RMS(Int)= 0.00419544 Iteration 3 RMS(Cart)= 0.00020378 RMS(Int)= 0.00419349 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00419349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01962 0.00104 0.00327 0.00420 0.00747 2.02709 R2 2.05640 -0.01155 -0.01399 -0.01694 -0.03093 2.02547 R3 2.78715 -0.14664 -0.15314 -0.11956 -0.27270 2.51445 R4 2.08064 -0.01828 -0.02394 -0.02145 -0.04539 2.03525 R5 3.27296 -0.09612 -0.33481 -0.05482 -0.38963 2.88333 R6 2.84228 -0.00391 0.03720 -0.03551 0.00169 2.84397 R7 2.20626 -0.01859 0.05315 -0.07417 -0.02102 2.18524 R8 2.18732 -0.01369 0.05272 -0.07855 -0.02583 2.16149 R9 2.06231 -0.00723 -0.01358 -0.01242 -0.02600 2.03631 R10 2.48412 0.00544 0.01294 -0.01697 -0.00403 2.48010 R11 2.73255 0.01694 -0.02057 0.08238 0.06180 2.79435 R12 2.01864 0.00239 0.00187 0.00504 0.00691 2.02555 R13 2.03572 -0.00121 0.00313 -0.00569 -0.00256 2.03316 R14 2.22940 -0.01891 0.00094 -0.06696 -0.06602 2.16338 R15 2.21218 -0.01460 -0.02026 -0.07104 -0.09129 2.12089 A1 2.01111 0.01093 0.01246 0.02577 0.03823 2.04934 A2 2.13532 -0.01117 -0.01444 -0.02636 -0.04080 2.09452 A3 2.13676 0.00024 0.00198 0.00059 0.00257 2.13933 A4 1.99832 0.01902 0.03225 0.03894 0.07118 2.06950 A5 2.35343 -0.03149 -0.02302 -0.09688 -0.11991 2.23352 A6 1.93140 0.01247 -0.00923 0.05799 0.04876 1.98016 A7 2.26621 -0.02056 0.01492 -0.11532 -0.10793 2.15828 A8 1.85632 0.00638 -0.05165 0.06922 0.01312 1.86945 A9 2.19722 -0.02843 0.02707 -0.10171 -0.07478 2.12243 A10 1.96381 -0.00431 0.04913 -0.07310 -0.03079 1.93302 A11 1.76180 0.03981 -0.03407 0.15847 0.11948 1.88128 A12 1.05075 0.03815 -0.01039 0.26078 0.25223 1.30298 A13 2.03520 0.00463 -0.00132 0.01945 0.01812 2.05332 A14 1.96786 0.00798 -0.01808 0.02731 0.00922 1.97708 A15 2.28009 -0.01260 0.01941 -0.04671 -0.02731 2.25278 A16 2.11318 -0.00044 0.00045 -0.00381 -0.00336 2.10981 A17 2.14949 -0.00111 -0.00107 -0.00513 -0.00621 2.14328 A18 2.02052 0.00155 0.00062 0.00895 0.00957 2.03009 A19 2.27315 -0.01888 -0.00507 -0.08193 -0.09142 2.18174 A20 1.85297 0.02039 0.01339 0.13999 0.15261 2.00558 A21 2.06583 -0.02307 0.04077 -0.15939 -0.11617 1.94965 A22 2.09332 -0.01129 0.00433 -0.11099 -0.10453 1.98880 A23 1.79776 0.02689 -0.01601 0.16286 0.14492 1.94268 A24 0.97958 0.03667 -0.07752 0.18896 0.13444 1.11401 D1 -0.01974 0.00138 0.00006 0.00908 0.00912 -0.01062 D2 3.11152 0.00204 0.00166 0.01580 0.01748 3.12900 D3 3.12023 0.00102 0.00111 0.00772 0.00882 3.12905 D4 -0.03169 0.00167 0.00271 0.01444 0.01717 -0.01452 D5 2.95907 -0.00135 0.00259 -0.00888 -0.00828 2.95080 D6 0.51754 0.02629 -0.02930 0.18638 0.15428 0.67182 D7 -0.61226 -0.02551 0.02763 -0.18307 -0.15063 -0.76289 D8 -0.19257 -0.00067 0.00427 -0.00239 -0.00012 -0.19268 D9 -2.63410 0.02697 -0.02762 0.19287 0.16244 -2.47166 D10 2.51928 -0.02483 0.02932 -0.17658 -0.14247 2.37681 D11 -3.08320 0.00116 0.00670 0.01285 0.02096 -3.06224 D12 -0.32849 -0.02769 0.05111 -0.15438 -0.10437 -0.43286 D13 0.71526 0.02280 -0.03507 0.12084 0.07731 0.79257 D14 -0.67474 -0.02510 0.01136 -0.15031 -0.13467 -0.80941 D15 2.07997 -0.05395 0.05577 -0.31754 -0.26001 1.81997 D16 3.12373 -0.00346 -0.03041 -0.04232 -0.07833 3.04539 D17 0.40933 0.03080 -0.02134 0.19015 0.17552 0.58485 D18 -3.11914 0.00196 0.02307 0.02293 0.05019 -3.06895 D19 -2.07539 0.05245 -0.06311 0.29815 0.23186 -1.84353 D20 0.02405 -0.00079 0.00320 -0.00230 0.00091 0.02495 D21 -3.11730 -0.00060 0.00354 0.00011 0.00365 -3.11365 D22 -3.10808 -0.00122 0.00236 -0.00858 -0.00622 -3.11430 D23 0.03375 -0.00102 0.00269 -0.00617 -0.00348 0.03027 D24 0.15738 0.00142 -0.00161 0.00807 0.01216 0.16954 D25 -2.55277 0.02830 -0.05205 0.14892 0.08867 -2.46410 D26 2.71484 -0.02948 0.04921 -0.16627 -0.11455 2.60029 D27 -2.99339 0.00182 -0.00074 0.01414 0.01908 -2.97430 D28 0.57965 0.02870 -0.05119 0.15498 0.09559 0.67524 D29 -0.43593 -0.02908 0.05008 -0.16021 -0.10762 -0.54355 Item Value Threshold Converged? Maximum Force 0.146638 0.000450 NO RMS Force 0.028984 0.000300 NO Maximum Displacement 0.717312 0.001800 NO RMS Displacement 0.185336 0.001200 NO Predicted change in Energy=-1.399823D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644043 -2.410534 -1.599069 2 1 0 -0.038300 -3.295587 -1.578580 3 1 0 -1.707660 -2.540838 -1.622817 4 6 0 -0.069292 -1.210496 -1.592329 5 1 0 1.005640 -1.154369 -1.556052 6 6 0 -0.747730 0.155567 -1.632764 7 6 0 -0.669986 2.782687 -1.321577 8 1 0 -1.746384 2.734648 -1.307036 9 6 0 -0.112796 3.970243 -1.280697 10 1 0 -0.711361 4.856732 -1.211615 11 1 0 0.952631 4.115697 -1.316302 12 6 0 -0.026459 1.452824 -1.384151 13 1 0 0.919625 1.363869 -0.745715 14 1 0 0.949500 1.497619 -1.936524 15 1 0 -1.698007 0.083032 -0.977841 16 1 0 -1.620196 0.370862 -2.340404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072690 0.000000 3 H 1.071832 1.832585 0.000000 4 C 1.330592 2.085367 2.110684 0.000000 5 H 2.073946 2.382254 3.047745 1.077008 0.000000 6 C 2.568416 3.523733 2.862195 1.525792 2.190006 7 C 5.200695 6.116412 5.432074 4.047179 4.285220 8 H 5.270042 6.273359 5.285071 4.296300 4.770755 9 C 6.410764 7.272315 6.712288 5.190286 5.252463 10 H 7.277899 8.188284 7.475677 6.112974 6.260996 11 H 6.724657 7.481835 7.174995 5.430363 5.275783 12 C 3.918308 4.752405 4.339670 2.671788 2.809312 13 H 4.173654 4.829266 4.787345 2.884800 2.646803 14 H 4.234019 4.907005 4.844383 2.913811 2.679730 15 H 2.777524 3.811900 2.701996 2.168761 3.029059 16 H 3.039509 4.065172 3.000096 2.337865 3.136328 6 7 8 9 10 6 C 0.000000 7 C 2.646629 0.000000 8 H 2.784793 1.077568 0.000000 9 C 3.883149 1.312410 2.048413 0.000000 10 H 4.720132 2.077370 2.362968 1.071875 0.000000 11 H 4.321343 2.099959 3.031842 1.075900 1.824545 12 C 1.504965 1.478708 2.146431 2.521022 3.476413 13 H 2.242080 2.207154 3.049873 2.853995 3.882947 14 H 2.184941 2.156918 3.032209 2.769919 3.816752 15 H 1.156378 2.909144 2.672411 4.208922 4.880198 16 H 1.143811 2.785285 2.582878 4.043610 4.714147 11 12 13 14 15 11 H 0.000000 12 C 2.837976 0.000000 13 H 2.810554 1.144809 0.000000 14 H 2.690542 1.122327 1.198670 0.000000 15 H 4.837646 2.198975 2.923427 3.151099 0.000000 16 H 4.657469 2.150596 3.159081 2.834792 1.394803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.214435 0.125175 -0.054104 2 1 0 4.069663 -0.521030 -0.094959 3 1 0 3.392137 1.181688 -0.086137 4 6 0 1.992001 -0.393416 0.030697 5 1 0 1.887087 -1.465182 0.046717 6 6 0 0.661282 0.348367 0.114272 7 6 0 -1.980089 0.378389 -0.049747 8 1 0 -1.886044 1.449793 -0.116085 9 6 0 -3.191232 -0.124728 -0.000482 10 1 0 -4.053254 0.510506 -0.048566 11 1 0 -3.380779 -1.179783 0.091661 12 6 0 -0.678149 -0.322431 -0.030204 13 1 0 -0.666670 -1.298330 -0.628600 14 1 0 -0.734264 -1.270490 0.567839 15 1 0 0.738165 1.265083 -0.586394 16 1 0 0.524474 1.259610 0.791932 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1649841 1.2062050 1.1543400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.4768659122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000340 -0.001417 0.001739 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721638. 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) = -231.575625172 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007401597 0.021537617 0.000428119 2 1 -0.001538124 -0.000477054 0.000911619 3 1 -0.001368030 -0.000415061 -0.000785435 4 6 0.000372855 0.008705431 -0.012662045 5 1 0.000191967 -0.001387248 -0.000492039 6 6 -0.121382188 0.004688697 0.020270295 7 6 -0.023200470 -0.011509976 0.001439738 8 1 -0.000951477 0.000774092 0.001413133 9 6 0.007805434 0.003275611 -0.000673647 10 1 0.000128349 0.000313068 -0.000803479 11 1 -0.000449872 -0.000364938 0.001049845 12 6 0.124219110 -0.009695144 0.003661709 13 1 -0.052938116 -0.006684214 0.056773521 14 1 -0.034664902 0.006917332 -0.064557242 15 1 0.044863129 -0.000995895 0.029178744 16 1 0.051510737 -0.014682318 -0.035152836 ------------------------------------------------------------------- Cartesian Forces: Max 0.124219110 RMS 0.032492156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041737983 RMS 0.014310013 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.46D-01 DEPred=-1.40D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-01 DXNew= 1.2000D+00 2.6796D+00 Trust test= 1.05D+00 RLast= 8.93D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01259 0.01265 0.01361 Eigenvalues --- 0.01782 0.02226 0.02629 0.02681 0.02681 Eigenvalues --- 0.02685 0.02779 0.05441 0.10022 0.12754 Eigenvalues --- 0.13022 0.13617 0.14865 0.15899 0.15975 Eigenvalues --- 0.16000 0.16000 0.16028 0.16758 0.19029 Eigenvalues --- 0.19438 0.21100 0.22022 0.22214 0.22833 Eigenvalues --- 0.27658 0.28483 0.30292 0.37201 0.37226 Eigenvalues --- 0.37230 0.37230 0.37264 0.37343 0.48630 Eigenvalues --- 0.51382 0.55002 RFO step: Lambda=-7.03446164D-02 EMin= 2.36539380D-03 Quartic linear search produced a step of 0.47667. Iteration 1 RMS(Cart)= 0.07779756 RMS(Int)= 0.03113151 Iteration 2 RMS(Cart)= 0.02083387 RMS(Int)= 0.00556147 Iteration 3 RMS(Cart)= 0.00065790 RMS(Int)= 0.00552988 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00552988 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00552988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02709 -0.00046 0.00356 -0.00183 0.00173 2.02882 R2 2.02547 0.00143 -0.01474 0.02291 0.00817 2.03364 R3 2.51445 -0.02056 -0.12999 0.16527 0.03528 2.54973 R4 2.03525 0.00010 -0.02164 0.02699 0.00535 2.04060 R5 2.88333 -0.02312 -0.18572 0.20182 0.01610 2.89943 R6 2.84397 -0.00535 0.00080 -0.00990 -0.00910 2.83487 R7 2.18524 -0.02028 -0.01002 -0.11978 -0.12980 2.05544 R8 2.16149 -0.02031 -0.01231 -0.10170 -0.11401 2.04748 R9 2.03631 0.00094 -0.01239 0.01438 0.00198 2.03829 R10 2.48010 0.00608 -0.00192 -0.00571 -0.00763 2.47246 R11 2.79435 0.00060 0.02946 -0.01844 0.01102 2.80538 R12 2.02555 0.00014 0.00330 -0.00256 0.00074 2.02629 R13 2.03316 -0.00053 -0.00122 0.00147 0.00025 2.03341 R14 2.16338 -0.01157 -0.03147 -0.05162 -0.08309 2.08029 R15 2.12089 0.00191 -0.04352 -0.02427 -0.06779 2.05310 A1 2.04934 -0.00119 0.01822 -0.03378 -0.01556 2.03378 A2 2.09452 0.00190 -0.01945 0.03940 0.01995 2.11447 A3 2.13933 -0.00071 0.00123 -0.00562 -0.00440 2.13493 A4 2.06950 0.00398 0.03393 -0.01626 0.01766 2.08716 A5 2.23352 -0.01079 -0.05716 0.01921 -0.03795 2.19557 A6 1.98016 0.00681 0.02324 -0.00295 0.02029 2.00044 A7 2.15828 -0.01191 -0.05145 -0.04564 -0.11286 2.04542 A8 1.86945 0.00600 0.00625 0.03023 0.03009 1.89954 A9 2.12243 -0.01416 -0.03565 -0.03843 -0.07990 2.04253 A10 1.93302 -0.00758 -0.01468 -0.03479 -0.05567 1.87734 A11 1.88128 0.01562 0.05695 0.00812 0.04880 1.93008 A12 1.30298 0.02869 0.12023 0.18233 0.30849 1.61147 A13 2.05332 0.00425 0.00864 0.01491 0.02355 2.07686 A14 1.97708 0.00602 0.00440 0.00703 0.01143 1.98851 A15 2.25278 -0.01027 -0.01302 -0.02196 -0.03498 2.21781 A16 2.10981 0.00055 -0.00160 0.00746 0.00585 2.11566 A17 2.14328 -0.00052 -0.00296 0.00114 -0.00182 2.14147 A18 2.03009 -0.00003 0.00456 -0.00859 -0.00403 2.02606 A19 2.18174 -0.00789 -0.04358 -0.02752 -0.08486 2.09687 A20 2.00558 -0.00523 0.07275 -0.02414 0.03725 2.04283 A21 1.94965 -0.00736 -0.05538 -0.03310 -0.09074 1.85891 A22 1.98880 0.00220 -0.04982 -0.02576 -0.07996 1.90884 A23 1.94268 0.00145 0.06908 -0.02684 0.03181 1.97449 A24 1.11401 0.04174 0.06408 0.29783 0.37417 1.48819 D1 -0.01062 0.00066 0.00435 0.00787 0.01220 0.00158 D2 3.12900 0.00100 0.00833 0.00870 0.01705 -3.13714 D3 3.12905 0.00048 0.00420 0.00699 0.01117 3.14022 D4 -0.01452 0.00082 0.00819 0.00782 0.01602 0.00150 D5 2.95080 0.00026 -0.00394 0.03024 0.01979 2.97059 D6 0.67182 0.01678 0.07354 0.09413 0.16497 0.83678 D7 -0.76289 -0.01779 -0.07180 -0.13270 -0.19525 -0.95814 D8 -0.19268 0.00059 -0.00006 0.03102 0.02443 -0.16825 D9 -2.47166 0.01710 0.07743 0.09492 0.16961 -2.30206 D10 2.37681 -0.01747 -0.06791 -0.13192 -0.19060 2.18621 D11 -3.06224 -0.00255 0.00999 -0.02253 -0.01101 -3.07325 D12 -0.43286 -0.02613 -0.04975 -0.20198 -0.25563 -0.68848 D13 0.79257 0.01720 0.03685 0.11736 0.14444 0.93701 D14 -0.80941 -0.01416 -0.06419 -0.06222 -0.11862 -0.92803 D15 1.81997 -0.03773 -0.12394 -0.24166 -0.36323 1.45673 D16 3.04539 0.00559 -0.03734 0.07768 0.03684 3.08223 D17 0.58485 0.02056 0.08366 0.13204 0.22311 0.80796 D18 -3.06895 -0.00301 0.02392 -0.04740 -0.02151 -3.09046 D19 -1.84353 0.04032 0.11052 0.27194 0.37856 -1.46496 D20 0.02495 -0.00077 0.00043 -0.01026 -0.00983 0.01512 D21 -3.11365 -0.00096 0.00174 -0.01292 -0.01118 -3.12484 D22 -3.11430 -0.00065 -0.00297 -0.00461 -0.00758 -3.12188 D23 0.03027 -0.00084 -0.00166 -0.00727 -0.00893 0.02134 D24 0.16954 -0.00060 0.00580 -0.00672 0.00725 0.17679 D25 -2.46410 0.02464 0.04226 0.17080 0.20455 -2.25956 D26 2.60029 -0.02326 -0.05460 -0.14828 -0.20254 2.39775 D27 -2.97430 -0.00071 0.00910 -0.01216 0.00511 -2.96920 D28 0.67524 0.02452 0.04556 0.16536 0.20240 0.87764 D29 -0.54355 -0.02338 -0.05130 -0.15372 -0.20468 -0.74823 Item Value Threshold Converged? Maximum Force 0.041738 0.000450 NO RMS Force 0.014310 0.000300 NO Maximum Displacement 0.285373 0.001800 NO RMS Displacement 0.093484 0.001200 NO Predicted change in Energy=-9.477512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631518 -2.375187 -1.604063 2 1 0 -0.034249 -3.266877 -1.576003 3 1 0 -1.698388 -2.512167 -1.637721 4 6 0 -0.061124 -1.152464 -1.593789 5 1 0 1.014686 -1.066304 -1.558211 6 6 0 -0.808871 0.186940 -1.625149 7 6 0 -0.673118 2.750716 -1.309673 8 1 0 -1.749663 2.694176 -1.274026 9 6 0 -0.098517 3.925860 -1.283117 10 1 0 -0.677063 4.825928 -1.213031 11 1 0 0.969014 4.052122 -1.330862 12 6 0 -0.002605 1.428118 -1.380485 13 1 0 0.778769 1.373055 -0.607005 14 1 0 0.821971 1.404973 -2.087537 15 1 0 -1.605491 0.161803 -0.884991 16 1 0 -1.508649 0.341262 -2.437812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073605 0.000000 3 H 1.076154 1.828320 0.000000 4 C 1.349261 2.114658 2.128698 0.000000 5 H 2.103631 2.437847 3.075323 1.079841 0.000000 6 C 2.568344 3.539958 2.841932 1.534311 2.213698 7 C 5.134518 6.057268 5.371846 3.961069 4.180920 8 H 5.201693 6.210312 5.219282 4.213080 4.675852 9 C 6.331689 7.198984 6.643307 5.087955 5.122167 10 H 7.211868 8.126404 7.420991 6.022087 6.139997 11 H 6.629227 7.391507 7.092185 5.312065 5.123676 12 C 3.861431 4.699171 4.297406 2.590044 2.699743 13 H 4.127028 4.809254 4.721614 2.838558 2.628864 14 H 4.078724 4.777128 4.679586 2.750296 2.534666 15 H 2.811051 3.834338 2.779451 2.148200 2.970993 16 H 2.973818 3.991896 2.969546 2.244754 3.020291 6 7 8 9 10 6 C 0.000000 7 C 2.586678 0.000000 8 H 2.700853 1.078617 0.000000 9 C 3.821140 1.308372 2.059954 0.000000 10 H 4.659123 2.077466 2.387166 1.072265 0.000000 11 H 4.264636 2.095402 3.039483 1.076032 1.822699 12 C 1.500150 1.484542 2.160195 2.501478 3.468147 13 H 2.228024 2.121242 2.929718 2.782727 3.795925 14 H 2.087356 2.156708 2.989506 2.801653 3.835988 15 H 1.087690 2.784266 2.566134 4.074015 4.766933 16 H 1.083479 2.788597 2.636036 4.021335 4.722696 11 12 13 14 15 11 H 0.000000 12 C 2.798554 0.000000 13 H 2.781647 1.100840 0.000000 14 H 2.757096 1.086455 1.481506 0.000000 15 H 4.686305 2.101978 2.688700 2.980631 0.000000 16 H 4.597242 2.137139 3.106241 2.585723 1.566154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.181525 0.111460 -0.052050 2 1 0 4.042656 -0.527371 -0.106592 3 1 0 3.367430 1.171291 -0.069555 4 6 0 1.936215 -0.401279 0.030471 5 1 0 1.800483 -1.472475 0.043528 6 6 0 0.635452 0.408760 0.107696 7 6 0 -1.945921 0.380830 -0.055501 8 1 0 -1.843879 1.451440 -0.137951 9 6 0 -3.144924 -0.138945 0.008239 10 1 0 -4.021007 0.477866 -0.033888 11 1 0 -3.315389 -1.196847 0.106364 12 6 0 -0.652492 -0.347455 -0.032980 13 1 0 -0.677667 -1.159323 -0.776005 14 1 0 -0.624453 -1.144800 0.704474 15 1 0 0.652379 1.174692 -0.664398 16 1 0 0.560319 1.145293 0.898771 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7984905 1.2424682 1.1901336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2493625006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000545 -0.000546 -0.000112 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721809. 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) = -231.654932989 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015283013 0.037795267 0.000498233 2 1 0.000151905 0.001165884 0.000154937 3 1 0.001492926 0.001455548 -0.000106402 4 6 -0.015822727 -0.018256377 -0.007845393 5 1 -0.002548620 -0.002522927 -0.000242895 6 6 -0.048434372 -0.009402628 0.028257315 7 6 -0.022828575 -0.008209757 -0.004413912 8 1 -0.000142522 0.002817617 0.001123249 9 6 0.006531501 0.008624944 -0.000172596 10 1 -0.000018198 0.000519176 -0.000155636 11 1 -0.000504090 -0.000777368 0.000382650 12 6 0.081725538 -0.001656716 -0.006139223 13 1 -0.029251738 -0.012234461 0.027899802 14 1 -0.012094266 0.013036758 -0.033295725 15 1 0.007358828 -0.007190077 0.019418561 16 1 0.019101397 -0.005164882 -0.025362964 ------------------------------------------------------------------- Cartesian Forces: Max 0.081725538 RMS 0.019224776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043786611 RMS 0.009678041 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.93D-02 DEPred=-9.48D-02 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 2.0182D+00 3.0866D+00 Trust test= 8.37D-01 RLast= 1.03D+00 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01267 0.01269 0.01779 Eigenvalues --- 0.02622 0.02681 0.02681 0.02685 0.03103 Eigenvalues --- 0.03439 0.04440 0.05603 0.07547 0.10744 Eigenvalues --- 0.11536 0.12781 0.15326 0.15821 0.15962 Eigenvalues --- 0.15996 0.16002 0.16008 0.17080 0.18208 Eigenvalues --- 0.19361 0.21445 0.22022 0.22440 0.23047 Eigenvalues --- 0.27816 0.28494 0.30839 0.37196 0.37223 Eigenvalues --- 0.37230 0.37230 0.37275 0.37341 0.48001 Eigenvalues --- 0.51916 0.54870 RFO step: Lambda=-3.92731116D-02 EMin= 2.36598366D-03 Quartic linear search produced a step of 0.58597. Iteration 1 RMS(Cart)= 0.10889036 RMS(Int)= 0.02560460 Iteration 2 RMS(Cart)= 0.01968437 RMS(Int)= 0.00713329 Iteration 3 RMS(Cart)= 0.00069391 RMS(Int)= 0.00711058 Iteration 4 RMS(Cart)= 0.00001333 RMS(Int)= 0.00711057 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00711057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00088 0.00101 -0.00237 -0.00135 2.02747 R2 2.03364 -0.00166 0.00479 -0.00998 -0.00519 2.02844 R3 2.54973 -0.04379 0.02067 -0.18731 -0.16664 2.38310 R4 2.04060 -0.00275 0.00314 -0.01570 -0.01256 2.02804 R5 2.89943 -0.01800 0.00943 -0.22610 -0.21667 2.68276 R6 2.83487 0.01193 -0.00533 0.05611 0.05078 2.88566 R7 2.05544 0.00799 -0.07606 0.07830 0.00224 2.05768 R8 2.04748 0.00595 -0.06681 0.04747 -0.01934 2.02814 R9 2.03829 0.00003 0.00116 -0.00342 -0.00226 2.03603 R10 2.47246 0.01015 -0.00447 0.03492 0.03045 2.50291 R11 2.80538 0.01016 0.00646 0.04066 0.04712 2.85250 R12 2.02629 0.00044 0.00043 0.00227 0.00270 2.02899 R13 2.03341 -0.00061 0.00015 -0.00158 -0.00144 2.03197 R14 2.08029 -0.00055 -0.04869 0.00959 -0.03910 2.04119 R15 2.05310 0.01221 -0.03972 0.08906 0.04934 2.10244 A1 2.03378 0.00138 -0.00912 0.00695 -0.00216 2.03162 A2 2.11447 -0.00020 0.01169 0.00002 0.01171 2.12618 A3 2.13493 -0.00117 -0.00258 -0.00697 -0.00954 2.12539 A4 2.08716 0.00023 0.01035 -0.00110 0.00925 2.09641 A5 2.19557 -0.00517 -0.02224 -0.03212 -0.05436 2.14122 A6 2.00044 0.00494 0.01189 0.03323 0.04511 2.04556 A7 2.04542 -0.00679 -0.06613 -0.00963 -0.08827 1.95715 A8 1.89954 -0.00138 0.01763 0.01433 0.03232 1.93186 A9 2.04253 -0.00641 -0.04682 -0.06372 -0.11891 1.92362 A10 1.87734 0.00373 -0.03262 0.06782 0.03214 1.90948 A11 1.93008 0.00305 0.02860 0.02113 0.02649 1.95657 A12 1.61147 0.01323 0.18077 -0.01586 0.16587 1.77734 A13 2.07686 0.00013 0.01380 -0.00999 0.00377 2.08063 A14 1.98851 0.00597 0.00670 0.03285 0.03951 2.02802 A15 2.21781 -0.00610 -0.02050 -0.02291 -0.04344 2.17436 A16 2.11566 0.00083 0.00343 0.00671 0.01013 2.12579 A17 2.14147 -0.00112 -0.00106 -0.00700 -0.00807 2.13340 A18 2.02606 0.00029 -0.00236 0.00029 -0.00208 2.02398 A19 2.09687 -0.00984 -0.04973 -0.05136 -0.12251 1.97436 A20 2.04283 -0.01416 0.02183 -0.17805 -0.16877 1.87405 A21 1.85891 0.00849 -0.05317 0.11205 0.05446 1.91337 A22 1.90884 0.01234 -0.04685 0.13137 0.05430 1.96314 A23 1.97449 -0.00779 0.01864 -0.08817 -0.07810 1.89639 A24 1.48819 0.01923 0.21925 0.12055 0.34914 1.83733 D1 0.00158 0.00009 0.00715 -0.01568 -0.00854 -0.00697 D2 -3.13714 0.00019 0.00999 -0.02095 -0.01095 3.13510 D3 3.14022 0.00008 0.00655 -0.01483 -0.00829 3.13193 D4 0.00150 0.00017 0.00939 -0.02010 -0.01070 -0.00919 D5 2.97059 0.00323 0.01160 0.04645 0.04930 3.01989 D6 0.83678 0.00430 0.09666 -0.04916 0.04541 0.88220 D7 -0.95814 -0.00796 -0.11441 -0.00879 -0.11233 -1.07047 D8 -0.16825 0.00332 0.01432 0.04145 0.04701 -0.12124 D9 -2.30206 0.00440 0.09938 -0.05415 0.04312 -2.25894 D10 2.18621 -0.00786 -0.11169 -0.01378 -0.11462 2.07158 D11 -3.07325 -0.00365 -0.00645 -0.04910 -0.06327 -3.13652 D12 -0.68848 -0.01462 -0.14979 -0.13134 -0.27165 -0.96014 D13 0.93701 0.00773 0.08464 0.01085 0.09019 1.02720 D14 -0.92803 -0.00726 -0.06950 0.01851 -0.05815 -0.98618 D15 1.45673 -0.01822 -0.21284 -0.06372 -0.26653 1.19021 D16 3.08223 0.00413 0.02158 0.07846 0.09531 -3.10564 D17 0.80796 0.01055 0.13073 0.03802 0.16401 0.97198 D18 -3.09046 -0.00042 -0.01260 -0.04421 -0.04436 -3.13482 D19 -1.46496 0.02193 0.22182 0.09797 0.31747 -1.14749 D20 0.01512 -0.00030 -0.00576 0.00075 -0.00494 0.01019 D21 -3.12484 -0.00048 -0.00655 -0.00655 -0.01302 -3.13786 D22 -3.12188 -0.00001 -0.00444 0.01565 0.01114 -3.11074 D23 0.02134 -0.00019 -0.00523 0.00836 0.00305 0.02439 D24 0.17679 -0.00456 0.00425 -0.06237 -0.06048 0.11631 D25 -2.25956 0.01518 0.11986 0.12844 0.24870 -2.01086 D26 2.39775 -0.00954 -0.11868 -0.03587 -0.15244 2.24531 D27 -2.96920 -0.00485 0.00299 -0.07672 -0.07619 -3.04538 D28 0.87764 0.01489 0.11860 0.11409 0.23299 1.11063 D29 -0.74823 -0.00983 -0.11993 -0.05022 -0.16815 -0.91638 Item Value Threshold Converged? Maximum Force 0.043787 0.000450 NO RMS Force 0.009678 0.000300 NO Maximum Displacement 0.397857 0.001800 NO RMS Displacement 0.121040 0.001200 NO Predicted change in Energy=-4.156289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630990 -2.194186 -1.606798 2 1 0 -0.060395 -3.102419 -1.631861 3 1 0 -1.698914 -2.301630 -1.592815 4 6 0 -0.077285 -1.061267 -1.591677 5 1 0 0.993177 -0.984989 -1.597369 6 6 0 -0.814214 0.151876 -1.566283 7 6 0 -0.673753 2.672030 -1.343202 8 1 0 -1.748354 2.594373 -1.337138 9 6 0 -0.112015 3.870578 -1.296377 10 1 0 -0.698297 4.768498 -1.243165 11 1 0 0.954844 4.004633 -1.303335 12 6 0 0.088283 1.369558 -1.380412 13 1 0 0.670463 1.205966 -0.485409 14 1 0 0.830104 1.414788 -2.208335 15 1 0 -1.561704 0.131387 -0.774774 16 1 0 -1.425767 0.232760 -2.444526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072890 0.000000 3 H 1.073406 1.824152 0.000000 4 C 1.261080 2.041617 2.041612 0.000000 5 H 2.024887 2.365315 2.996818 1.073192 0.000000 6 C 2.353555 3.341104 2.608273 1.419656 2.135436 7 C 4.873538 5.814103 5.084345 3.788802 4.027039 8 H 4.924583 5.948908 4.902924 4.027526 4.516142 9 C 6.094839 6.981254 6.379834 4.940800 4.988845 10 H 6.972498 7.906285 7.149140 5.873098 6.007425 11 H 6.405647 7.186712 6.848006 5.178009 4.998424 12 C 3.642647 4.481508 4.088620 2.445600 2.531757 13 H 3.809505 4.517819 4.375331 2.631216 2.478080 14 H 3.939713 4.640094 4.537242 2.708223 2.481693 15 H 2.639467 3.666883 2.570524 2.072017 2.906953 16 H 2.687663 3.694332 2.687593 2.054328 2.837584 6 7 8 9 10 6 C 0.000000 7 C 2.533905 0.000000 8 H 2.625056 1.077421 0.000000 9 C 3.794032 1.324484 2.075565 0.000000 10 H 4.629368 2.098997 2.416252 1.073694 0.000000 11 H 4.247640 2.104696 3.049140 1.075270 1.822083 12 C 1.527023 1.509476 2.208003 2.510434 3.491466 13 H 2.117465 2.166119 2.916126 2.893112 3.890930 14 H 2.170475 2.142592 2.966286 2.783911 3.809847 15 H 1.088875 2.750715 2.533256 4.044158 4.740006 16 H 1.073244 2.780014 2.628228 4.034589 4.748200 11 12 13 14 15 11 H 0.000000 12 C 2.774975 0.000000 13 H 2.929575 1.080151 0.000000 14 H 2.746249 1.112565 1.742862 0.000000 15 H 4.649131 2.149959 2.494198 3.069685 0.000000 16 H 4.603982 2.171865 3.029761 2.557720 1.678341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006833 0.115297 -0.029263 2 1 0 3.886583 -0.498616 -0.044919 3 1 0 3.164455 1.176353 -0.068218 4 6 0 1.849608 -0.382470 0.028877 5 1 0 1.722473 -1.447711 0.057856 6 6 0 0.673759 0.412474 0.058308 7 6 0 -1.858827 0.392163 -0.020877 8 1 0 -1.730139 1.461464 -0.050379 9 6 0 -3.083684 -0.110893 0.009428 10 1 0 -3.953994 0.517759 -0.003872 11 1 0 -3.268191 -1.169688 0.042840 12 6 0 -0.594431 -0.432049 -0.043064 13 1 0 -0.510032 -1.034933 -0.935328 14 1 0 -0.628163 -1.158231 0.799149 15 1 0 0.685157 1.146076 -0.746270 16 1 0 0.672298 1.040393 0.928691 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3690213 1.3394586 1.2799820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2265422846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008881 0.000164 0.001157 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722243. 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) = -231.671579920 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027554696 -0.084950519 -0.000858479 2 1 -0.001974951 -0.002475405 -0.000093696 3 1 -0.001985088 -0.002449767 -0.000099589 4 6 0.058414762 0.018102038 0.000777790 5 1 0.003202617 -0.000718917 -0.000897772 6 6 -0.035512062 0.051759100 0.008384001 7 6 0.004425285 0.013558084 0.005908852 8 1 0.000848973 0.000143438 0.000284854 9 6 -0.005138200 -0.008156323 -0.000486358 10 1 -0.000363591 -0.000560886 -0.001043972 11 1 -0.000081382 -0.000980573 0.000308900 12 6 0.012351554 0.005162793 -0.020595903 13 1 -0.000319771 0.004926930 0.006519607 14 1 -0.011921302 -0.002444091 0.010261410 15 1 0.004604916 0.001641943 0.005898996 16 1 0.001002937 0.007442155 -0.014268641 ------------------------------------------------------------------- Cartesian Forces: Max 0.084950519 RMS 0.019004604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094591647 RMS 0.015565843 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.66D-02 DEPred=-4.16D-02 R= 4.01D-01 Trust test= 4.01D-01 RLast= 9.14D-01 DXMaxT set to 2.02D+00 ITU= 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01248 0.01252 0.01780 Eigenvalues --- 0.02603 0.02681 0.02682 0.02684 0.03070 Eigenvalues --- 0.04493 0.04780 0.06340 0.07428 0.09748 Eigenvalues --- 0.12129 0.12901 0.15326 0.15951 0.15990 Eigenvalues --- 0.15993 0.16004 0.16201 0.17025 0.18976 Eigenvalues --- 0.21819 0.22009 0.22450 0.22897 0.27693 Eigenvalues --- 0.27945 0.29719 0.30416 0.37206 0.37226 Eigenvalues --- 0.37230 0.37231 0.37265 0.37349 0.48031 Eigenvalues --- 0.54764 0.65441 RFO step: Lambda=-2.84055837D-02 EMin= 2.36634313D-03 Quartic linear search produced a step of -0.32042. Iteration 1 RMS(Cart)= 0.08077629 RMS(Int)= 0.00942377 Iteration 2 RMS(Cart)= 0.01525654 RMS(Int)= 0.00189481 Iteration 3 RMS(Cart)= 0.00003030 RMS(Int)= 0.00189470 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00189470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02747 0.00105 0.00043 0.00088 0.00132 2.02878 R2 2.02844 0.00222 0.00166 0.00151 0.00317 2.03161 R3 2.38310 0.09459 0.05339 0.08809 0.14148 2.52458 R4 2.02804 0.00315 0.00403 -0.00038 0.00365 2.03169 R5 2.68276 0.07759 0.06942 0.20544 0.27487 2.95763 R6 2.88566 0.00931 -0.01627 0.05533 0.03905 2.92471 R7 2.05768 0.00110 -0.00072 0.05113 0.05041 2.10809 R8 2.02814 0.01167 0.00620 0.04302 0.04921 2.07735 R9 2.03603 -0.00086 0.00072 -0.00089 -0.00016 2.03587 R10 2.50291 -0.01119 -0.00976 -0.00241 -0.01216 2.49075 R11 2.85250 0.00373 -0.01510 0.04708 0.03198 2.88448 R12 2.02899 -0.00032 -0.00087 0.00056 -0.00030 2.02869 R13 2.03197 -0.00020 0.00046 0.00107 0.00154 2.03350 R14 2.04119 0.00448 0.01253 -0.02419 -0.01166 2.02953 R15 2.10244 -0.01568 -0.01581 -0.05147 -0.06728 2.03517 A1 2.03162 -0.00354 0.00069 -0.00297 -0.00228 2.02934 A2 2.12618 0.00253 -0.00375 0.00715 0.00340 2.12958 A3 2.12539 0.00101 0.00306 -0.00418 -0.00112 2.12427 A4 2.09641 -0.00900 -0.00296 -0.02084 -0.02380 2.07261 A5 2.14122 0.01605 0.01742 0.03649 0.05391 2.19512 A6 2.04556 -0.00705 -0.01446 -0.01565 -0.03011 2.01545 A7 1.95715 0.01101 0.02828 -0.04930 -0.02063 1.93652 A8 1.93186 -0.00292 -0.01036 -0.00949 -0.02112 1.91073 A9 1.92362 -0.00023 0.03810 -0.05629 -0.01871 1.90491 A10 1.90948 -0.00546 -0.01030 0.00639 -0.00378 1.90570 A11 1.95657 -0.00998 -0.00849 -0.04672 -0.05155 1.90502 A12 1.77734 0.00680 -0.05315 0.17556 0.12326 1.90060 A13 2.08063 -0.00063 -0.00121 -0.00568 -0.00689 2.07374 A14 2.02802 -0.00044 -0.01266 0.00987 -0.00279 2.02523 A15 2.17436 0.00108 0.01392 -0.00412 0.00980 2.18416 A16 2.12579 -0.00020 -0.00325 0.00770 0.00445 2.13024 A17 2.13340 -0.00086 0.00259 -0.00690 -0.00433 2.12907 A18 2.02398 0.00106 0.00067 -0.00077 -0.00011 2.02387 A19 1.97436 0.00238 0.03925 -0.07264 -0.02870 1.94567 A20 1.87405 0.00346 0.05408 -0.01511 0.03975 1.91381 A21 1.91337 -0.00344 -0.01745 0.00958 -0.00752 1.90584 A22 1.96314 -0.00599 -0.01740 -0.05744 -0.06541 1.89773 A23 1.89639 0.00165 0.02502 -0.02360 0.00226 1.89865 A24 1.83733 0.00182 -0.11187 0.17868 0.06428 1.90160 D1 -0.00697 0.00006 0.00274 0.01218 0.01492 0.00795 D2 3.13510 -0.00019 0.00351 0.01122 0.01472 -3.13337 D3 3.13193 0.00020 0.00266 0.01321 0.01587 -3.13539 D4 -0.00919 -0.00005 0.00343 0.01225 0.01567 0.00648 D5 3.01989 0.00103 -0.01580 0.03068 0.01662 3.03651 D6 0.88220 0.00241 -0.01455 0.06413 0.04978 0.93198 D7 -1.07047 -0.00403 0.03599 -0.11035 -0.07630 -1.14677 D8 -0.12124 0.00079 -0.01506 0.02975 0.01642 -0.10482 D9 -2.25894 0.00217 -0.01382 0.06320 0.04959 -2.20934 D10 2.07158 -0.00427 0.03673 -0.11128 -0.07650 1.99509 D11 -3.13652 0.00174 0.02027 -0.01655 0.00722 -3.12930 D12 -0.96014 -0.00177 0.08704 -0.15034 -0.06669 -1.02683 D13 1.02720 0.00048 -0.02890 0.05615 0.02834 1.05554 D14 -0.98618 0.00166 0.01863 -0.05799 -0.03561 -1.02179 D15 1.19021 -0.00186 0.08540 -0.19179 -0.10953 1.08068 D16 -3.10564 0.00039 -0.03054 0.01471 -0.01449 -3.12014 D17 0.97198 0.00125 -0.05255 0.13257 0.08207 1.05405 D18 -3.13482 -0.00226 0.01422 -0.00122 0.00816 -3.12667 D19 -1.14749 -0.00002 -0.10172 0.20527 0.10319 -1.04430 D20 0.01019 -0.00059 0.00158 -0.01230 -0.01076 -0.00057 D21 -3.13786 -0.00001 0.00417 -0.00562 -0.00148 -3.13934 D22 -3.11074 -0.00117 -0.00357 -0.01600 -0.01954 -3.13028 D23 0.02439 -0.00060 -0.00098 -0.00932 -0.01026 0.01413 D24 0.11631 0.00111 0.01938 -0.01383 0.00784 0.12415 D25 -2.01086 -0.00071 -0.07969 0.10451 0.02313 -1.98773 D26 2.24531 -0.00051 0.04884 -0.06676 -0.01859 2.22673 D27 -3.04538 0.00167 0.02441 -0.01039 0.01636 -3.02903 D28 1.11063 -0.00014 -0.07465 0.10794 0.03165 1.14228 D29 -0.91638 0.00006 0.05388 -0.06332 -0.01007 -0.92645 Item Value Threshold Converged? Maximum Force 0.094592 0.000450 NO RMS Force 0.015566 0.000300 NO Maximum Displacement 0.382443 0.001800 NO RMS Displacement 0.093541 0.001200 NO Predicted change in Energy=-2.382862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622927 -2.360600 -1.622781 2 1 0 -0.023421 -3.251084 -1.637562 3 1 0 -1.688363 -2.504011 -1.631948 4 6 0 -0.078774 -1.140865 -1.592681 5 1 0 0.992710 -1.052508 -1.590548 6 6 0 -0.865876 0.211501 -1.558896 7 6 0 -0.658899 2.733032 -1.325909 8 1 0 -1.733587 2.662647 -1.298682 9 6 0 -0.099516 3.926208 -1.300025 10 1 0 -0.681214 4.827273 -1.253276 11 1 0 0.968391 4.055821 -1.327072 12 6 0 0.098190 1.408638 -1.377835 13 1 0 0.651729 1.291772 -0.464945 14 1 0 0.788192 1.435786 -2.204279 15 1 0 -1.594695 0.196689 -0.714467 16 1 0 -1.416758 0.331659 -2.502571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073586 0.000000 3 H 1.075084 1.824879 0.000000 4 C 1.335950 2.111421 2.109618 0.000000 5 H 2.079045 2.422493 3.049054 1.075123 0.000000 6 C 2.584339 3.564465 2.838279 1.565109 2.247902 7 C 5.102402 6.025828 5.346033 3.926168 4.138617 8 H 5.154766 6.165364 5.177592 4.158311 4.617386 9 C 6.316809 7.185627 6.631917 5.075560 5.105386 10 H 7.197600 8.114198 7.409822 6.008061 6.122711 11 H 6.617416 7.380444 7.083973 5.307791 5.115176 12 C 3.845408 4.668539 4.308731 2.564652 2.627289 13 H 4.037964 4.740084 4.609327 2.779055 2.622765 14 H 4.091691 4.790264 4.688591 2.786541 2.571011 15 H 2.882550 3.899762 2.853827 2.204162 3.003777 16 H 2.941506 3.940263 2.978720 2.187791 2.924592 6 7 8 9 10 6 C 0.000000 7 C 2.540716 0.000000 8 H 2.613188 1.077335 0.000000 9 C 3.801759 1.318047 2.065618 0.000000 10 H 4.629563 2.095619 2.407313 1.073534 0.000000 11 H 4.265802 2.097103 3.040135 1.076083 1.822575 12 C 1.547690 1.526401 2.221309 2.526520 3.508568 13 H 2.160287 2.129844 2.874743 2.863910 3.859789 14 H 2.156695 2.132710 2.946975 2.794262 3.816509 15 H 1.115552 2.771752 2.538020 4.060511 4.750480 16 H 1.099287 2.779474 2.642581 4.012733 4.723591 11 12 13 14 15 11 H 0.000000 12 C 2.787006 0.000000 13 H 2.912645 1.073979 0.000000 14 H 2.768853 1.076963 1.750612 0.000000 15 H 4.673070 2.185117 2.511551 3.071327 0.000000 16 H 4.576037 2.172553 3.058166 2.483925 1.801997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169869 0.102021 -0.022495 2 1 0 4.030605 -0.539093 -0.048797 3 1 0 3.363445 1.159423 -0.037799 4 6 0 1.926199 -0.383596 0.024661 5 1 0 1.787643 -1.449578 0.043973 6 6 0 0.612569 0.466704 0.055181 7 6 0 -1.925086 0.377453 -0.031900 8 1 0 -1.805979 1.447123 -0.079556 9 6 0 -3.142743 -0.124590 0.018199 10 1 0 -4.016694 0.498839 0.013459 11 1 0 -3.320608 -1.184660 0.068915 12 6 0 -0.636905 -0.441304 -0.043193 13 1 0 -0.598490 -1.011309 -0.952616 14 1 0 -0.649185 -1.118701 0.793964 15 1 0 0.613342 1.183232 -0.799830 16 1 0 0.572504 1.034602 0.995563 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7495863 1.2512001 1.1985037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4027527337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000078 0.000014 -0.001337 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721855. 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) = -231.682759320 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005917697 0.025491882 0.000814142 2 1 0.000877294 0.001300008 -0.000510315 3 1 0.000133482 0.000122273 0.000473414 4 6 -0.018668998 -0.007782024 0.000397971 5 1 0.000661926 0.001122286 0.000037168 6 6 -0.000136709 -0.017584801 0.006095450 7 6 -0.000517266 0.002223134 0.000702310 8 1 0.000531925 -0.000641543 0.000233981 9 6 0.001580214 -0.002755436 -0.000837942 10 1 -0.000580415 -0.000724251 -0.000030027 11 1 -0.000427504 -0.000284877 0.000101548 12 6 -0.015166531 0.005757933 -0.003521963 13 1 0.005151299 -0.002916242 0.005723880 14 1 0.005376989 -0.001324429 -0.002847656 15 1 0.011868812 -0.000699809 -0.016590815 16 1 0.003397783 -0.001304101 0.009758854 ------------------------------------------------------------------- Cartesian Forces: Max 0.025491882 RMS 0.007028924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027412472 RMS 0.005441133 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.12D-02 DEPred=-2.38D-02 R= 4.69D-01 Trust test= 4.69D-01 RLast= 4.47D-01 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01247 0.01251 0.01780 Eigenvalues --- 0.02666 0.02681 0.02682 0.02684 0.03956 Eigenvalues --- 0.04833 0.05167 0.06431 0.07274 0.09349 Eigenvalues --- 0.11824 0.13084 0.15269 0.15951 0.15994 Eigenvalues --- 0.15996 0.16009 0.16187 0.17057 0.19141 Eigenvalues --- 0.21944 0.22035 0.22519 0.23065 0.27818 Eigenvalues --- 0.28034 0.30299 0.32967 0.37201 0.37223 Eigenvalues --- 0.37230 0.37236 0.37264 0.37341 0.48017 Eigenvalues --- 0.54698 0.69562 RFO step: Lambda=-3.25108852D-03 EMin= 2.36714558D-03 Quartic linear search produced a step of -0.31035. Iteration 1 RMS(Cart)= 0.03886067 RMS(Int)= 0.00108622 Iteration 2 RMS(Cart)= 0.00141995 RMS(Int)= 0.00030664 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00030664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02878 -0.00058 -0.00041 -0.00086 -0.00127 2.02751 R2 2.03161 -0.00015 -0.00098 0.00143 0.00045 2.03206 R3 2.52458 -0.02741 -0.04391 0.01846 -0.02545 2.49913 R4 2.03169 0.00075 -0.00113 0.00508 0.00394 2.03563 R5 2.95763 -0.02310 -0.08531 0.01585 -0.06945 2.88817 R6 2.92471 -0.00309 -0.01212 -0.00259 -0.01471 2.91000 R7 2.10809 -0.02030 -0.01565 -0.10455 -0.12019 1.98789 R8 2.07735 -0.01022 -0.01527 -0.01284 -0.02812 2.04923 R9 2.03587 -0.00048 0.00005 -0.00029 -0.00024 2.03562 R10 2.49075 -0.00318 0.00378 -0.01223 -0.00845 2.48230 R11 2.88448 -0.00218 -0.00993 -0.01013 -0.02005 2.86443 R12 2.02869 -0.00029 0.00009 -0.00102 -0.00092 2.02776 R13 2.03350 -0.00046 -0.00048 -0.00140 -0.00188 2.03162 R14 2.02953 0.00784 0.00362 0.03732 0.04094 2.07046 R15 2.03517 0.00560 0.02088 0.01276 0.03364 2.06881 A1 2.02934 0.00105 0.00071 0.00050 0.00120 2.03054 A2 2.12958 -0.00188 -0.00106 -0.00792 -0.00897 2.12060 A3 2.12427 0.00082 0.00035 0.00742 0.00777 2.13204 A4 2.07261 0.00372 0.00739 -0.00150 0.00588 2.07849 A5 2.19512 -0.00529 -0.01673 0.00612 -0.01061 2.18451 A6 2.01545 0.00156 0.00934 -0.00462 0.00472 2.02018 A7 1.93652 0.00251 0.00640 0.04578 0.05159 1.98810 A8 1.91073 -0.00139 0.00656 -0.01641 -0.01013 1.90061 A9 1.90491 -0.00058 0.00581 0.00780 0.01293 1.91785 A10 1.90570 0.00035 0.00117 -0.00062 0.00046 1.90616 A11 1.90502 -0.00003 0.01600 -0.00580 0.00934 1.91436 A12 1.90060 -0.00091 -0.03825 -0.03215 -0.07061 1.83000 A13 2.07374 0.00179 0.00214 0.00312 0.00525 2.07900 A14 2.02523 0.00042 0.00087 0.00034 0.00120 2.02642 A15 2.18416 -0.00221 -0.00304 -0.00335 -0.00640 2.17776 A16 2.13024 -0.00104 -0.00138 -0.00695 -0.00833 2.12191 A17 2.12907 0.00029 0.00134 0.00110 0.00244 2.13151 A18 2.02387 0.00075 0.00003 0.00585 0.00589 2.02976 A19 1.94567 0.00159 0.00891 0.02822 0.03681 1.98247 A20 1.91381 -0.00154 -0.01234 -0.01880 -0.03204 1.88177 A21 1.90584 -0.00068 0.00233 -0.01326 -0.01191 1.89394 A22 1.89773 0.00091 0.02030 0.02178 0.04227 1.94000 A23 1.89865 0.00050 -0.00070 0.02236 0.02166 1.92031 A24 1.90160 -0.00081 -0.01995 -0.04157 -0.06248 1.83912 D1 0.00795 -0.00041 -0.00463 -0.02105 -0.02568 -0.01773 D2 -3.13337 -0.00053 -0.00457 -0.02688 -0.03145 3.11837 D3 -3.13539 -0.00035 -0.00493 -0.01906 -0.02399 3.12381 D4 0.00648 -0.00047 -0.00486 -0.02489 -0.02976 -0.02328 D5 3.03651 -0.00015 -0.00516 -0.03008 -0.03554 3.00097 D6 0.93198 -0.00128 -0.01545 -0.04774 -0.06310 0.86888 D7 -1.14677 0.00101 0.02368 -0.00357 0.02033 -1.12645 D8 -0.10482 -0.00026 -0.00510 -0.03574 -0.04114 -0.14596 D9 -2.20934 -0.00139 -0.01539 -0.05340 -0.06870 -2.27804 D10 1.99509 0.00089 0.02374 -0.00923 0.01473 2.00981 D11 -3.12930 0.00021 -0.00224 0.00766 0.00546 -3.12384 D12 -1.02683 0.00135 0.02070 0.04066 0.06088 -0.96595 D13 1.05554 -0.00097 -0.00880 -0.02933 -0.03775 1.01779 D14 -1.02179 0.00030 0.01105 0.01581 0.02697 -0.99482 D15 1.08068 0.00144 0.03399 0.04881 0.08240 1.16308 D16 -3.12014 -0.00088 0.00450 -0.02118 -0.01623 -3.13637 D17 1.05405 -0.00062 -0.02547 -0.02692 -0.05237 1.00168 D18 -3.12667 0.00052 -0.00253 0.00608 0.00306 -3.12361 D19 -1.04430 -0.00180 -0.03203 -0.06392 -0.09557 -1.13987 D20 -0.00057 0.00006 0.00334 0.00723 0.01057 0.01001 D21 -3.13934 -0.00001 0.00046 0.00530 0.00577 -3.13357 D22 -3.13028 -0.00010 0.00606 -0.00512 0.00093 -3.12934 D23 0.01413 -0.00016 0.00318 -0.00705 -0.00387 0.01026 D24 0.12415 -0.00008 -0.00243 0.00522 0.00281 0.12696 D25 -1.98773 0.00023 -0.00718 -0.00361 -0.01113 -1.99886 D26 2.22673 0.00040 0.00577 0.02109 0.02719 2.25392 D27 -3.02903 0.00008 -0.00508 0.01728 0.01221 -3.01681 D28 1.14228 0.00039 -0.00982 0.00844 -0.00172 1.14055 D29 -0.92645 0.00056 0.00313 0.03315 0.03660 -0.88985 Item Value Threshold Converged? Maximum Force 0.027412 0.000450 NO RMS Force 0.005441 0.000300 NO Maximum Displacement 0.162949 0.001800 NO RMS Displacement 0.038988 0.001200 NO Predicted change in Energy=-2.812531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640795 -2.330646 -1.604815 2 1 0 -0.054739 -3.228415 -1.645967 3 1 0 -1.707855 -2.458648 -1.568528 4 6 0 -0.074648 -1.135485 -1.599300 5 1 0 1.000044 -1.064981 -1.620374 6 6 0 -0.826852 0.194664 -1.571620 7 6 0 -0.673619 2.734670 -1.322943 8 1 0 -1.748279 2.662591 -1.306157 9 6 0 -0.112130 3.921897 -1.296513 10 1 0 -0.698035 4.819635 -1.249516 11 1 0 0.955038 4.050254 -1.318750 12 6 0 0.082214 1.421751 -1.373711 13 1 0 0.663255 1.264368 -0.458258 14 1 0 0.817836 1.443761 -2.184196 15 1 0 -1.541995 0.165658 -0.800695 16 1 0 -1.404259 0.310882 -2.482133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072914 0.000000 3 H 1.075322 1.825193 0.000000 4 C 1.322484 2.093545 2.102158 0.000000 5 H 2.072319 2.407005 3.045934 1.077209 0.000000 6 C 2.532373 3.509866 2.795754 1.528356 2.219601 7 C 5.073259 6.003810 5.300991 3.925969 4.162566 8 H 5.123293 6.139015 5.128114 4.160811 4.641853 9 C 6.282423 7.159077 6.582681 5.066577 5.119646 10 H 7.159332 8.083447 7.354923 5.997867 6.135936 11 H 6.583647 7.355661 7.036988 5.294417 5.124318 12 C 3.828399 4.660143 4.277826 2.571955 2.662159 13 H 3.992401 4.702262 4.551451 2.757856 2.624844 14 H 4.087718 4.783337 4.689025 2.791262 2.577766 15 H 2.773140 3.800809 2.739354 2.117510 2.940800 16 H 2.886215 3.879047 2.932088 2.153888 2.901086 6 7 8 9 10 6 C 0.000000 7 C 2.556746 0.000000 8 H 2.647671 1.077206 0.000000 9 C 3.805099 1.313574 2.064687 0.000000 10 H 4.637963 2.086400 2.399804 1.073045 0.000000 11 H 4.254956 2.093634 3.038699 1.075089 1.824662 12 C 1.539906 1.515789 2.212454 2.508876 3.488527 13 H 2.145754 2.167187 2.913667 2.892465 3.888332 14 H 2.154180 2.152357 2.973457 2.791770 3.816807 15 H 1.051948 2.761637 2.555918 4.049652 4.751126 16 H 1.084407 2.784296 2.651754 4.014315 4.727255 11 12 13 14 15 11 H 0.000000 12 C 2.770175 0.000000 13 H 2.930315 1.095642 0.000000 14 H 2.749842 1.094766 1.742108 0.000000 15 H 4.646896 2.131706 2.487479 3.019341 0.000000 16 H 4.571941 2.161534 3.046279 2.511949 1.693308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142804 0.122246 -0.036755 2 1 0 4.013599 -0.504540 -0.036716 3 1 0 3.317414 1.181591 -0.096897 4 6 0 1.924511 -0.387448 0.033519 5 1 0 1.806032 -1.457303 0.075377 6 6 0 0.630880 0.425674 0.068522 7 6 0 -1.923486 0.388079 -0.035171 8 1 0 -1.803195 1.457884 -0.072835 9 6 0 -3.134836 -0.117607 0.013706 10 1 0 -4.005938 0.508951 0.007834 11 1 0 -3.310602 -1.177227 0.059845 12 6 0 -0.645899 -0.427560 -0.046103 13 1 0 -0.567466 -1.027254 -0.959693 14 1 0 -0.655731 -1.150679 0.775794 15 1 0 0.648990 1.128528 -0.713951 16 1 0 0.593056 1.019750 0.974933 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2235239 1.2606495 1.2079419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6525094177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000580 0.000094 0.000081 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721899. 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) = -231.683916534 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002337875 0.008916031 0.000628817 2 1 0.000131163 -0.000082828 0.000751853 3 1 0.000186771 0.000297218 -0.000709715 4 6 -0.001278071 -0.000858808 -0.001249444 5 1 -0.000312739 -0.000163131 -0.001140558 6 6 0.006499368 -0.004115025 -0.015573014 7 6 -0.002606773 -0.003998743 0.000746455 8 1 0.000423768 -0.000488740 0.000710881 9 6 0.001610944 0.002734070 -0.000113407 10 1 0.000093049 0.000253259 -0.000319125 11 1 -0.000017199 -0.000064283 0.000150879 12 6 0.015684328 -0.008230899 -0.001408500 13 1 -0.005398839 0.004408333 -0.002666583 14 1 -0.004776828 0.001776285 0.002928554 15 1 -0.015999494 -0.000558002 0.022032981 16 1 0.003422675 0.000175264 -0.004770076 ------------------------------------------------------------------- Cartesian Forces: Max 0.022032981 RMS 0.005792223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027039231 RMS 0.003983189 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.16D-03 DEPred=-2.81D-03 R= 4.11D-01 Trust test= 4.11D-01 RLast= 2.90D-01 DXMaxT set to 2.02D+00 ITU= 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01250 0.01253 0.01779 Eigenvalues --- 0.02681 0.02682 0.02684 0.02684 0.03849 Eigenvalues --- 0.04471 0.04789 0.06357 0.07881 0.09828 Eigenvalues --- 0.12336 0.14441 0.15943 0.15964 0.15994 Eigenvalues --- 0.15998 0.16187 0.16547 0.18664 0.21802 Eigenvalues --- 0.21990 0.22208 0.22229 0.27042 0.27740 Eigenvalues --- 0.30250 0.31407 0.36236 0.37209 0.37218 Eigenvalues --- 0.37231 0.37239 0.37289 0.37375 0.48272 Eigenvalues --- 0.54951 0.69189 RFO step: Lambda=-1.59304578D-03 EMin= 2.34097240D-03 Quartic linear search produced a step of -0.39701. Iteration 1 RMS(Cart)= 0.04426996 RMS(Int)= 0.00084132 Iteration 2 RMS(Cart)= 0.00116669 RMS(Int)= 0.00006323 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00006323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02751 0.00011 0.00050 -0.00001 0.00050 2.02801 R2 2.03206 -0.00024 -0.00018 0.00003 -0.00015 2.03191 R3 2.49913 -0.00939 0.01010 -0.02098 -0.01088 2.48825 R4 2.03563 -0.00030 -0.00157 0.00085 -0.00072 2.03492 R5 2.88817 -0.00650 0.02757 -0.03887 -0.01129 2.87688 R6 2.91000 0.00009 0.00584 -0.00076 0.00508 2.91508 R7 1.98789 0.02704 0.04772 0.01766 0.06538 2.05327 R8 2.04923 0.00220 0.01116 -0.01382 -0.00265 2.04658 R9 2.03562 -0.00038 0.00010 -0.00186 -0.00176 2.03386 R10 2.48230 0.00336 0.00336 -0.00098 0.00237 2.48467 R11 2.86443 -0.00107 0.00796 -0.00563 0.00233 2.86676 R12 2.02776 0.00015 0.00037 -0.00021 0.00016 2.02792 R13 2.03162 -0.00003 0.00075 -0.00047 0.00027 2.03190 R14 2.07046 -0.00572 -0.01625 0.00187 -0.01439 2.05608 R15 2.06881 -0.00534 -0.01336 -0.00776 -0.02112 2.04769 A1 2.03054 0.00021 -0.00048 -0.00067 -0.00115 2.02939 A2 2.12060 0.00010 0.00356 -0.00129 0.00227 2.12288 A3 2.13204 -0.00031 -0.00309 0.00196 -0.00112 2.13092 A4 2.07849 0.00130 -0.00233 0.00775 0.00542 2.08391 A5 2.18451 -0.00291 0.00421 -0.01120 -0.00699 2.17752 A6 2.02018 0.00162 -0.00188 0.00342 0.00154 2.02172 A7 1.98810 -0.00534 -0.02048 -0.00226 -0.02259 1.96551 A8 1.90061 0.00220 0.00402 0.00804 0.01214 1.91275 A9 1.91785 0.00065 -0.00513 0.00196 -0.00319 1.91466 A10 1.90616 0.00064 -0.00018 -0.00128 -0.00129 1.90487 A11 1.91436 0.00056 -0.00371 -0.01127 -0.01478 1.89958 A12 1.83000 0.00192 0.02803 0.00562 0.03364 1.86363 A13 2.07900 0.00075 -0.00209 0.00674 0.00465 2.08364 A14 2.02642 -0.00025 -0.00048 -0.00189 -0.00237 2.02406 A15 2.17776 -0.00050 0.00254 -0.00482 -0.00228 2.17548 A16 2.12191 0.00033 0.00331 -0.00191 0.00139 2.12330 A17 2.13151 -0.00022 -0.00097 -0.00029 -0.00126 2.13025 A18 2.02976 -0.00011 -0.00234 0.00221 -0.00013 2.02963 A19 1.98247 -0.00370 -0.01461 -0.00306 -0.01756 1.96492 A20 1.88177 0.00337 0.01272 0.00806 0.02089 1.90266 A21 1.89394 0.00164 0.00473 0.00488 0.00983 1.90377 A22 1.94000 -0.00198 -0.01678 -0.01211 -0.02891 1.91109 A23 1.92031 0.00027 -0.00860 0.00195 -0.00657 1.91374 A24 1.83912 0.00084 0.02481 0.00098 0.02583 1.86495 D1 -0.01773 0.00062 0.01020 0.00265 0.01285 -0.00489 D2 3.11837 0.00069 0.01249 -0.00443 0.00805 3.12642 D3 3.12381 0.00058 0.00952 0.00372 0.01324 3.13705 D4 -0.02328 0.00064 0.01181 -0.00337 0.00844 -0.01483 D5 3.00097 0.00014 0.01411 -0.08585 -0.07170 2.92927 D6 0.86888 0.00133 0.02505 -0.08861 -0.06348 0.80540 D7 -1.12645 -0.00252 -0.00807 -0.10080 -0.10899 -1.23544 D8 -0.14596 0.00020 0.01633 -0.09271 -0.07633 -0.22228 D9 -2.27804 0.00139 0.02727 -0.09546 -0.06811 -2.34616 D10 2.00981 -0.00246 -0.00585 -0.10765 -0.11362 1.89620 D11 -3.12384 -0.00026 -0.00217 -0.00339 -0.00553 -3.12937 D12 -0.96595 -0.00282 -0.02417 -0.01505 -0.03915 -1.00509 D13 1.01779 0.00069 0.01499 -0.00740 0.00760 1.02539 D14 -0.99482 -0.00062 -0.01071 0.00450 -0.00622 -1.00103 D15 1.16308 -0.00317 -0.03271 -0.00716 -0.03983 1.12325 D16 -3.13637 0.00034 0.00645 0.00049 0.00691 -3.12946 D17 1.00168 0.00232 0.02079 0.00436 0.02509 1.02677 D18 -3.12361 -0.00023 -0.00121 -0.00730 -0.00852 -3.13213 D19 -1.13987 0.00328 0.03794 0.00035 0.03822 -1.10165 D20 0.01001 -0.00029 -0.00420 -0.00282 -0.00702 0.00299 D21 -3.13357 -0.00014 -0.00229 0.00006 -0.00222 -3.13579 D22 -3.12934 -0.00027 -0.00037 -0.01256 -0.01294 3.14090 D23 0.01026 -0.00012 0.00154 -0.00968 -0.00814 0.00212 D24 0.12696 0.00047 -0.00111 0.07368 0.07261 0.19956 D25 -1.99886 0.00022 0.00442 0.07446 0.07893 -1.91992 D26 2.25392 0.00020 -0.01080 0.07930 0.06842 2.32234 D27 -3.01681 0.00045 -0.00485 0.08317 0.07835 -2.93846 D28 1.14055 0.00020 0.00068 0.08394 0.08468 1.22524 D29 -0.88985 0.00018 -0.01453 0.08879 0.07416 -0.81569 Item Value Threshold Converged? Maximum Force 0.027039 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.140161 0.001800 NO RMS Displacement 0.044412 0.001200 NO Predicted change in Energy=-1.870967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635797 -2.314288 -1.594611 2 1 0 -0.051175 -3.213305 -1.635779 3 1 0 -1.701137 -2.442054 -1.524796 4 6 0 -0.074754 -1.123550 -1.628431 5 1 0 0.997244 -1.045990 -1.694544 6 6 0 -0.834456 0.195266 -1.593537 7 6 0 -0.670653 2.717543 -1.294434 8 1 0 -1.742737 2.639379 -1.240656 9 6 0 -0.110758 3.907024 -1.315136 10 1 0 -0.695999 4.805717 -1.276994 11 1 0 0.955228 4.035030 -1.373576 12 6 0 0.089313 1.405613 -1.345942 13 1 0 0.623323 1.258271 -0.409497 14 1 0 0.835947 1.447578 -2.130128 15 1 0 -1.591121 0.159364 -0.814598 16 1 0 -1.357286 0.340356 -2.530817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073178 0.000000 3 H 1.075243 1.824697 0.000000 4 C 1.316726 2.089901 2.096262 0.000000 5 H 2.070118 2.408296 3.042872 1.076831 0.000000 6 C 2.517405 3.497667 2.776926 1.522380 2.214959 7 C 5.040897 5.972875 5.266537 3.901365 4.135958 8 H 5.088164 6.105032 5.089541 4.134268 4.614699 9 C 6.249680 7.127795 6.548592 5.040450 5.089594 10 H 7.127340 8.052903 7.321332 5.972074 6.106054 11 H 6.549355 7.322565 7.002268 5.266570 5.091321 12 C 3.798063 4.630135 4.247616 2.550174 2.637465 13 H 3.969012 4.685478 4.509924 2.765174 2.664729 14 H 4.074855 4.770241 4.683211 2.773406 2.536461 15 H 2.764058 3.797456 2.698863 2.146524 2.987778 16 H 2.905884 3.890441 2.978610 2.145277 2.857467 6 7 8 9 10 6 C 0.000000 7 C 2.545226 0.000000 8 H 2.631195 1.076275 0.000000 9 C 3.791885 1.314829 2.067808 0.000000 10 H 4.623379 2.088401 2.406243 1.073131 0.000000 11 H 4.242067 2.094164 3.040481 1.075233 1.824784 12 C 1.542593 1.517023 2.211260 2.509589 3.490297 13 H 2.158020 2.141719 2.862957 2.893951 3.882980 14 H 2.155565 2.140336 2.976771 2.758503 3.788376 15 H 1.086544 2.760758 2.520909 4.060415 4.754329 16 H 1.083003 2.766067 2.664318 3.968984 4.684957 11 12 13 14 15 11 H 0.000000 12 C 2.768466 0.000000 13 H 2.958039 1.088029 0.000000 14 H 2.698426 1.083592 1.744023 0.000000 15 H 4.670881 2.158546 2.505088 3.046436 0.000000 16 H 4.509716 2.152057 3.043908 2.489330 1.741506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.123617 0.118798 -0.046638 2 1 0 3.995500 -0.506774 -0.060434 3 1 0 3.296307 1.177649 -0.118477 4 6 0 1.912120 -0.387232 0.053249 5 1 0 1.788978 -1.455009 0.118454 6 6 0 0.630047 0.432454 0.098458 7 6 0 -1.910139 0.386888 -0.055023 8 1 0 -1.785680 1.454631 -0.107947 9 6 0 -3.121085 -0.117953 0.031702 10 1 0 -3.992441 0.508199 0.048503 11 1 0 -3.294698 -1.177351 0.092195 12 6 0 -0.633989 -0.432871 -0.083248 13 1 0 -0.565664 -0.965957 -1.029270 14 1 0 -0.665242 -1.182725 0.698362 15 1 0 0.656020 1.192566 -0.677514 16 1 0 0.563498 0.954263 1.045128 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8946156 1.2739087 1.2209114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0883358402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009591 0.000204 0.000059 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721899. 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) = -231.685942000 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371947 0.001100407 0.000548088 2 1 -0.000018413 -0.000103773 0.000089543 3 1 0.000149645 0.000168773 0.000031943 4 6 -0.000928740 0.001582864 -0.000278107 5 1 -0.000235975 -0.000193021 -0.000701080 6 6 -0.000563465 -0.001376395 0.002553904 7 6 -0.000952026 -0.001163432 -0.001227537 8 1 -0.000189196 0.000114543 0.000888658 9 6 0.000446318 0.001453380 -0.000504843 10 1 0.000096994 0.000188943 0.000380358 11 1 -0.000108305 -0.000034081 -0.000193576 12 6 0.001850781 -0.001491834 0.002782799 13 1 -0.001469681 -0.000264640 -0.000282797 14 1 0.000866516 0.000419074 -0.001193343 15 1 0.000711156 -0.000436481 -0.000054535 16 1 -0.000027556 0.000035674 -0.002839474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839474 RMS 0.001007432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002536602 RMS 0.000645494 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -2.03D-03 DEPred=-1.87D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 3.3941D+00 9.2655D-01 Trust test= 1.08D+00 RLast= 3.09D-01 DXMaxT set to 2.02D+00 ITU= 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00237 0.01254 0.01269 0.01777 Eigenvalues --- 0.02681 0.02682 0.02683 0.02715 0.03876 Eigenvalues --- 0.04639 0.04924 0.06403 0.07891 0.09584 Eigenvalues --- 0.12232 0.14336 0.15953 0.15972 0.15994 Eigenvalues --- 0.16005 0.16192 0.16531 0.18782 0.21805 Eigenvalues --- 0.22014 0.22161 0.23395 0.27372 0.28033 Eigenvalues --- 0.30163 0.30604 0.37182 0.37208 0.37227 Eigenvalues --- 0.37237 0.37252 0.37334 0.38370 0.48119 Eigenvalues --- 0.54772 0.68287 RFO step: Lambda=-1.28175529D-03 EMin= 1.36768917D-03 Quartic linear search produced a step of 0.19616. Iteration 1 RMS(Cart)= 0.10227786 RMS(Int)= 0.00494291 Iteration 2 RMS(Cart)= 0.00758892 RMS(Int)= 0.00005971 Iteration 3 RMS(Cart)= 0.00002794 RMS(Int)= 0.00005476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02801 0.00007 0.00010 0.00030 0.00040 2.02841 R2 2.03191 -0.00017 -0.00003 -0.00036 -0.00038 2.03153 R3 2.48825 -0.00125 -0.00213 -0.00695 -0.00909 2.47916 R4 2.03492 -0.00021 -0.00014 -0.00011 -0.00025 2.03467 R5 2.87688 -0.00254 -0.00222 -0.02003 -0.02225 2.85463 R6 2.91508 -0.00018 0.00100 0.00036 0.00135 2.91643 R7 2.05327 -0.00052 0.01282 -0.00864 0.00419 2.05746 R8 2.04658 0.00248 -0.00052 0.00737 0.00685 2.05343 R9 2.03386 0.00022 -0.00035 -0.00019 -0.00053 2.03333 R10 2.48467 0.00165 0.00047 0.00228 0.00275 2.48742 R11 2.86676 0.00082 0.00046 0.00287 0.00332 2.87008 R12 2.02792 0.00012 0.00003 0.00030 0.00033 2.02825 R13 2.03190 -0.00010 0.00005 -0.00065 -0.00059 2.03130 R14 2.05608 -0.00093 -0.00282 -0.00228 -0.00510 2.05098 R15 2.04769 0.00148 -0.00414 0.00355 -0.00059 2.04710 A1 2.02939 0.00005 -0.00023 -0.00044 -0.00067 2.02873 A2 2.12288 0.00021 0.00045 0.00129 0.00173 2.12460 A3 2.13092 -0.00026 -0.00022 -0.00085 -0.00107 2.12985 A4 2.08391 0.00010 0.00106 0.00247 0.00354 2.08744 A5 2.17752 -0.00054 -0.00137 -0.00648 -0.00785 2.16967 A6 2.02172 0.00045 0.00030 0.00402 0.00432 2.02604 A7 1.96551 -0.00076 -0.00443 -0.00543 -0.00998 1.95553 A8 1.91275 0.00013 0.00238 0.00111 0.00347 1.91622 A9 1.91466 -0.00029 -0.00063 -0.00387 -0.00472 1.90994 A10 1.90487 0.00009 -0.00025 -0.00032 -0.00054 1.90433 A11 1.89958 0.00045 -0.00290 -0.00423 -0.00728 1.89230 A12 1.86363 0.00044 0.00660 0.01377 0.02038 1.88401 A13 2.08364 -0.00019 0.00091 0.00178 0.00263 2.08628 A14 2.02406 0.00009 -0.00046 0.00101 0.00049 2.02454 A15 2.17548 0.00010 -0.00045 -0.00273 -0.00324 2.17224 A16 2.12330 0.00024 0.00027 0.00085 0.00112 2.12442 A17 2.13025 -0.00015 -0.00025 -0.00160 -0.00185 2.12840 A18 2.02963 -0.00010 -0.00003 0.00076 0.00074 2.03037 A19 1.96492 -0.00055 -0.00344 -0.00588 -0.00936 1.95555 A20 1.90266 -0.00016 0.00410 -0.00090 0.00302 1.90568 A21 1.90377 0.00017 0.00193 0.00217 0.00402 1.90778 A22 1.91109 0.00027 -0.00567 -0.00320 -0.00886 1.90223 A23 1.91374 -0.00004 -0.00129 0.00010 -0.00116 1.91258 A24 1.86495 0.00035 0.00507 0.00849 0.01345 1.87840 D1 -0.00489 0.00005 0.00252 0.00002 0.00254 -0.00234 D2 3.12642 0.00010 0.00158 0.00147 0.00305 3.12947 D3 3.13705 -0.00006 0.00260 -0.00412 -0.00152 3.13553 D4 -0.01483 -0.00001 0.00166 -0.00266 -0.00101 -0.01584 D5 2.92927 -0.00055 -0.01406 -0.18720 -0.20130 2.72797 D6 0.80540 -0.00025 -0.01245 -0.18391 -0.19634 0.60905 D7 -1.23544 -0.00069 -0.02138 -0.19899 -0.22035 -1.45579 D8 -0.22228 -0.00050 -0.01497 -0.18580 -0.20081 -0.42309 D9 -2.34616 -0.00019 -0.01336 -0.18251 -0.19585 -2.54201 D10 1.89620 -0.00064 -0.02229 -0.19759 -0.21986 1.67634 D11 -3.12937 -0.00018 -0.00109 -0.00478 -0.00581 -3.13518 D12 -1.00509 -0.00032 -0.00768 -0.01336 -0.02105 -1.02615 D13 1.02539 0.00011 0.00149 -0.00251 -0.00093 1.02446 D14 -1.00103 -0.00046 -0.00122 -0.00721 -0.00841 -1.00944 D15 1.12325 -0.00060 -0.00781 -0.01580 -0.02365 1.09960 D16 -3.12946 -0.00017 0.00136 -0.00495 -0.00353 -3.13298 D17 1.02677 0.00037 0.00492 0.00670 0.01157 1.03834 D18 -3.13213 0.00023 -0.00167 -0.00189 -0.00367 -3.13581 D19 -1.10165 0.00066 0.00750 0.00896 0.01645 -1.08520 D20 0.00299 0.00017 -0.00138 -0.00015 -0.00153 0.00146 D21 -3.13579 0.00001 -0.00044 -0.00577 -0.00621 3.14118 D22 3.14090 0.00049 -0.00254 0.02234 0.01981 -3.12248 D23 0.00212 0.00033 -0.00160 0.01671 0.01512 0.01724 D24 0.19956 0.00053 0.01424 0.18054 0.19482 0.39439 D25 -1.91992 0.00091 0.01548 0.18787 0.20328 -1.71664 D26 2.32234 0.00035 0.01342 0.17940 0.19284 2.51518 D27 -2.93846 0.00022 0.01537 0.15874 0.17416 -2.76430 D28 1.22524 0.00060 0.01661 0.16608 0.18262 1.40786 D29 -0.81569 0.00004 0.01455 0.15761 0.17218 -0.64350 Item Value Threshold Converged? Maximum Force 0.002537 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.334630 0.001800 NO RMS Displacement 0.104610 0.001200 NO Predicted change in Energy=-8.756843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629705 -2.285571 -1.549777 2 1 0 -0.054623 -3.190793 -1.594682 3 1 0 -1.683627 -2.400406 -1.371530 4 6 0 -0.073838 -1.106808 -1.700299 5 1 0 0.986846 -1.036937 -1.871622 6 6 0 -0.828210 0.201423 -1.663035 7 6 0 -0.674811 2.700327 -1.238788 8 1 0 -1.737809 2.625184 -1.089970 9 6 0 -0.117324 3.887653 -1.348653 10 1 0 -0.695716 4.790032 -1.292479 11 1 0 0.940422 4.007797 -1.497611 12 6 0 0.085477 1.386352 -1.284988 13 1 0 0.527363 1.199594 -0.311438 14 1 0 0.893126 1.459250 -2.003238 15 1 0 -1.643472 0.136519 -0.944333 16 1 0 -1.258915 0.398341 -2.641032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.075039 1.824325 0.000000 4 C 1.311917 2.086748 2.091148 0.000000 5 H 2.067827 2.408412 3.039829 1.076701 0.000000 6 C 2.497474 3.479977 2.754310 1.510608 2.207141 7 C 4.995791 5.934356 5.201231 3.881808 4.138686 8 H 5.055179 6.075643 5.033762 4.131472 4.630966 9 C 6.197716 7.082997 6.480240 5.007014 5.073881 10 H 7.080587 8.012234 7.258416 5.943549 6.092617 11 H 6.486487 7.267684 6.925792 5.218141 5.058793 12 C 3.750283 4.589749 4.180521 2.532531 2.651214 13 H 3.875393 4.610957 4.355717 2.758600 2.765389 14 H 4.067963 4.763196 4.683551 2.758885 2.501411 15 H 2.694589 3.744116 2.572955 2.140350 3.025796 16 H 2.964815 3.927728 3.102418 2.134211 2.774068 6 7 8 9 10 6 C 0.000000 7 C 2.539298 0.000000 8 H 2.651488 1.075992 0.000000 9 C 3.767291 1.316285 2.070439 0.000000 10 H 4.605453 2.090499 2.411127 1.073304 0.000000 11 H 4.200465 2.094146 3.041498 1.074918 1.825080 12 C 1.543309 1.518782 2.212941 2.510315 3.492184 13 H 2.158875 2.134806 2.787368 2.952472 3.917857 14 H 2.158904 2.140813 3.019152 2.710467 3.758152 15 H 1.088759 2.756468 2.494706 4.069841 4.761788 16 H 1.086628 2.758008 2.755714 3.892142 4.628470 11 12 13 14 15 11 H 0.000000 12 C 2.765522 0.000000 13 H 3.076301 1.085331 0.000000 14 H 2.598652 1.083279 1.750255 0.000000 15 H 4.687155 2.160415 2.498642 3.050447 0.000000 16 H 4.378661 2.149979 3.042993 2.482658 1.759324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.091219 0.125522 -0.088140 2 1 0 3.971353 -0.487667 -0.127186 3 1 0 3.241677 1.181815 -0.219736 4 6 0 1.899960 -0.388855 0.105369 5 1 0 1.793643 -1.453368 0.226997 6 6 0 0.626224 0.419299 0.185482 7 6 0 -1.897517 0.390864 -0.093725 8 1 0 -1.784527 1.456281 -0.193120 9 6 0 -3.099762 -0.122630 0.059691 10 1 0 -3.977575 0.494341 0.087498 11 1 0 -3.257395 -1.180973 0.162218 12 6 0 -0.617792 -0.423900 -0.165575 13 1 0 -0.507829 -0.820961 -1.169663 14 1 0 -0.684055 -1.264737 0.514201 15 1 0 0.684823 1.268083 -0.493877 16 1 0 0.505897 0.805384 1.194055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1809566 1.2910453 1.2409815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6877487836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.022630 0.000640 -0.000707 Ang= -2.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.687359940 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033640 -0.005934778 0.001653773 2 1 -0.000228454 -0.000193868 -0.000272486 3 1 0.000101746 0.000050900 0.000192411 4 6 0.001632558 0.001951425 -0.000097517 5 1 -0.000257966 -0.000039436 -0.001145041 6 6 -0.000041979 0.002875853 0.001053004 7 6 0.002095550 0.000147695 -0.000300229 8 1 -0.000273497 -0.000016983 0.000865587 9 6 -0.000843632 -0.000110180 -0.000705444 10 1 0.000119857 0.000096657 0.000089288 11 1 -0.000048072 0.000057192 -0.000366879 12 6 -0.003199170 0.002521937 0.001250286 13 1 0.000038186 -0.001463178 0.000719452 14 1 0.001464849 0.000226110 -0.000146144 15 1 0.001039448 -0.000314130 -0.002966616 16 1 -0.000565785 0.000144785 0.000176557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934778 RMS 0.001418564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006133084 RMS 0.001117996 Search for a local minimum. Step number 13 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 12 13 DE= -1.42D-03 DEPred=-8.76D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 3.3941D+00 2.0533D+00 Trust test= 1.62D+00 RLast= 6.84D-01 DXMaxT set to 2.05D+00 ITU= 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.31442 0.00019 0.00236 0.01254 0.01400 Eigenvalues --- 0.01779 0.02679 0.02681 0.02695 0.02752 Eigenvalues --- 0.04724 0.04920 0.06073 0.06955 0.08490 Eigenvalues --- 0.09589 0.12525 0.14924 0.15949 0.15971 Eigenvalues --- 0.15994 0.16011 0.16367 0.16733 0.18958 Eigenvalues --- 0.21820 0.22026 0.22242 0.25422 0.27346 Eigenvalues --- 0.29158 0.30158 0.36615 0.37193 0.37225 Eigenvalues --- 0.37232 0.37236 0.37281 0.37338 0.46189 Eigenvalues --- 0.52401 0.56819 RFO step: Lambda=-3.14582554D-01 EMin=-3.14416320D-01 I= 1 Eig= -3.14D-01 Dot1= 4.34D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.34D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.58D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12870967 RMS(Int)= 0.01360427 Iteration 2 RMS(Cart)= 0.02614014 RMS(Int)= 0.00107946 Iteration 3 RMS(Cart)= 0.00011723 RMS(Int)= 0.00107760 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00107760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00005 0.00000 -0.00406 -0.00406 2.02435 R2 2.03153 -0.00007 0.00000 0.00330 0.00330 2.03483 R3 2.47916 0.00613 0.00000 0.22912 0.22912 2.70829 R4 2.03467 -0.00007 0.00000 0.00705 0.00705 2.04172 R5 2.85463 0.00371 0.00000 0.31283 0.31283 3.16747 R6 2.91643 0.00108 0.00000 0.04912 0.04912 2.96555 R7 2.05746 -0.00272 0.00000 -0.04848 -0.04848 2.00898 R8 2.05343 0.00009 0.00000 -0.16993 -0.16993 1.88350 R9 2.03333 0.00039 0.00000 0.00729 0.00729 2.04062 R10 2.48742 -0.00021 0.00000 -0.07879 -0.07879 2.40863 R11 2.87008 -0.00039 0.00000 -0.08688 -0.08688 2.78321 R12 2.02825 0.00002 0.00000 -0.00581 -0.00581 2.02244 R13 2.03130 0.00001 0.00000 0.00589 0.00589 2.03719 R14 2.05098 0.00091 0.00000 0.11030 0.11030 2.16128 R15 2.04710 0.00120 0.00000 -0.02522 -0.02522 2.02188 A1 2.02873 -0.00015 0.00000 -0.00053 -0.00058 2.02814 A2 2.12460 0.00036 0.00000 -0.00597 -0.00603 2.11857 A3 2.12985 -0.00021 0.00000 0.00656 0.00650 2.13635 A4 2.08744 -0.00097 0.00000 -0.04862 -0.04864 2.03880 A5 2.16967 0.00202 0.00000 0.13837 0.13835 2.30801 A6 2.02604 -0.00105 0.00000 -0.08986 -0.08988 1.93615 A7 1.95553 0.00117 0.00000 0.12108 0.11836 2.07390 A8 1.91622 -0.00056 0.00000 -0.05899 -0.06110 1.85512 A9 1.90994 -0.00028 0.00000 0.01461 0.01113 1.92107 A10 1.90433 -0.00007 0.00000 0.01528 0.01601 1.92033 A11 1.89230 0.00020 0.00000 -0.00909 -0.01235 1.87995 A12 1.88401 -0.00050 0.00000 -0.09005 -0.09077 1.79325 A13 2.08628 -0.00044 0.00000 -0.00947 -0.00978 2.07650 A14 2.02454 -0.00050 0.00000 -0.03822 -0.03851 1.98603 A15 2.17224 0.00095 0.00000 0.04837 0.04807 2.22031 A16 2.12442 0.00014 0.00000 -0.01153 -0.01173 2.11269 A17 2.12840 0.00000 0.00000 0.01306 0.01287 2.14126 A18 2.03037 -0.00014 0.00000 -0.00147 -0.00167 2.02870 A19 1.95555 0.00108 0.00000 0.10162 0.10069 2.05625 A20 1.90568 -0.00095 0.00000 -0.04642 -0.04932 1.85636 A21 1.90778 -0.00024 0.00000 -0.02488 -0.02623 1.88155 A22 1.90223 0.00048 0.00000 0.02731 0.02761 1.92983 A23 1.91258 -0.00045 0.00000 -0.01459 -0.01437 1.89821 A24 1.87840 0.00003 0.00000 -0.04901 -0.05068 1.82773 D1 -0.00234 -0.00022 0.00000 -0.02365 -0.02360 -0.02594 D2 3.12947 -0.00032 0.00000 -0.03847 -0.03851 3.09095 D3 3.13553 -0.00013 0.00000 -0.00297 -0.00292 3.13261 D4 -0.01584 -0.00023 0.00000 -0.01779 -0.01784 -0.03368 D5 2.72797 -0.00090 0.00000 -0.02216 -0.02409 2.70388 D6 0.60905 -0.00120 0.00000 -0.08160 -0.08014 0.52891 D7 -1.45579 -0.00009 0.00000 0.05437 0.05475 -1.40103 D8 -0.42309 -0.00100 0.00000 -0.03636 -0.03822 -0.46131 D9 -2.54201 -0.00130 0.00000 -0.09579 -0.09427 -2.63628 D10 1.67634 -0.00019 0.00000 0.04018 0.04062 1.71696 D11 -3.13518 -0.00008 0.00000 0.01471 0.01466 -3.12052 D12 -1.02615 0.00058 0.00000 0.08328 0.08162 -0.94453 D13 1.02446 -0.00007 0.00000 -0.01683 -0.01654 1.00791 D14 -1.00944 -0.00007 0.00000 0.03046 0.03181 -0.97763 D15 1.09960 0.00059 0.00000 0.09903 0.09876 1.19836 D16 -3.13298 -0.00006 0.00000 -0.00108 0.00060 -3.13238 D17 1.03834 -0.00059 0.00000 -0.07375 -0.07377 0.96457 D18 -3.13581 0.00007 0.00000 -0.00518 -0.00681 3.14056 D19 -1.08520 -0.00058 0.00000 -0.10528 -0.10497 -1.19018 D20 0.00146 0.00015 0.00000 -0.00417 -0.00400 -0.00254 D21 3.14118 0.00037 0.00000 0.03404 0.03421 -3.10780 D22 -3.12248 0.00004 0.00000 -0.05167 -0.05184 3.10887 D23 0.01724 0.00026 0.00000 -0.01346 -0.01364 0.00361 D24 0.39439 0.00059 0.00000 -0.00103 0.00003 0.39442 D25 -1.71664 0.00075 0.00000 -0.02669 -0.02802 -1.74466 D26 2.51518 0.00069 0.00000 0.02495 0.02558 2.54076 D27 -2.76430 0.00069 0.00000 0.04517 0.04598 -2.71831 D28 1.40786 0.00086 0.00000 0.01951 0.01794 1.42580 D29 -0.64350 0.00080 0.00000 0.07115 0.07154 -0.57197 Item Value Threshold Converged? Maximum Force 0.006133 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.658578 0.001800 NO RMS Displacement 0.151763 0.001200 NO Predicted change in Energy=-6.089524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633413 -2.560023 -1.558182 2 1 0 -0.006662 -3.423082 -1.657507 3 1 0 -1.674668 -2.748910 -1.359244 4 6 0 -0.107486 -1.234873 -1.704240 5 1 0 0.952710 -1.149446 -1.894021 6 6 0 -0.833175 0.275628 -1.668972 7 6 0 -0.632902 2.834820 -1.222640 8 1 0 -1.702429 2.775291 -1.086105 9 6 0 -0.089587 3.980716 -1.350377 10 1 0 -0.676223 4.875518 -1.326365 11 1 0 0.967381 4.108222 -1.519838 12 6 0 0.033606 1.522412 -1.272838 13 1 0 0.511034 1.275283 -0.263364 14 1 0 0.855443 1.579756 -1.955516 15 1 0 -1.667900 0.190278 -1.016176 16 1 0 -1.260547 0.470366 -2.548092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071239 0.000000 3 H 1.076785 1.823653 0.000000 4 C 1.433163 2.191030 2.206217 0.000000 5 H 2.149024 2.479064 3.122081 1.080430 0.000000 6 C 2.844837 3.789949 3.154659 1.676151 2.295838 7 C 5.405268 6.304175 5.681723 4.131634 4.340425 8 H 5.461798 6.451508 5.531019 4.359742 4.806876 9 C 6.566597 7.410630 6.913785 5.227610 5.263126 10 H 7.439278 8.332151 7.689596 6.148425 6.267045 11 H 6.857806 7.595279 7.350270 5.453256 5.270987 12 C 4.146398 4.960596 4.601072 2.794394 2.893000 13 H 4.206648 4.928112 4.708756 2.959658 2.955238 14 H 4.417277 5.085314 5.049193 2.985382 2.731627 15 H 2.987991 4.028323 2.959150 2.222471 3.071330 16 H 3.249074 4.186205 3.456674 2.224742 2.819594 6 7 8 9 10 6 C 0.000000 7 C 2.605529 0.000000 8 H 2.709917 1.079849 0.000000 9 C 3.792374 1.274593 2.030800 0.000000 10 H 4.615301 2.043792 2.349847 1.070229 0.000000 11 H 4.237100 2.066588 3.015413 1.078034 1.824174 12 C 1.569300 1.472809 2.149045 2.462609 3.427833 13 H 2.186765 2.158924 2.797561 2.976862 3.937162 14 H 2.152739 2.080256 2.954300 2.650261 3.688344 15 H 1.063105 2.847358 2.586189 4.119488 4.799075 16 H 0.996705 2.782337 2.765022 3.889501 4.608624 11 12 13 14 15 11 H 0.000000 12 C 2.760318 0.000000 13 H 3.132495 1.143699 0.000000 14 H 2.568168 1.069931 1.753483 0.000000 15 H 4.748544 2.176139 2.547884 3.029895 0.000000 16 H 4.388047 2.099501 3.001062 2.461565 1.609705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.369757 0.105704 -0.091693 2 1 0 4.206972 -0.562380 -0.074759 3 1 0 3.595240 1.146656 -0.249941 4 6 0 2.032061 -0.368832 0.106653 5 1 0 1.908354 -1.432716 0.248699 6 6 0 0.557421 0.422861 0.196880 7 6 0 -2.029611 0.357767 -0.106125 8 1 0 -1.928259 1.429326 -0.193088 9 6 0 -3.190394 -0.140980 0.062460 10 1 0 -4.056836 0.484557 0.120523 11 1 0 -3.357075 -1.198754 0.186904 12 6 0 -0.748921 -0.367021 -0.166796 13 1 0 -0.582279 -0.801731 -1.211452 14 1 0 -0.805404 -1.219899 0.476758 15 1 0 0.644141 1.285826 -0.417907 16 1 0 0.433261 0.812112 1.105995 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2454541 1.1479937 1.1109085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.2255770373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 0.000342 -0.000394 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721438. 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) = -231.639150484 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022989191 0.111293448 -0.008977263 2 1 0.004871539 0.003590679 0.000036493 3 1 0.002135232 0.003802829 -0.000686013 4 6 -0.032241256 -0.044045324 0.007825753 5 1 -0.002400098 -0.003280781 -0.000332611 6 6 0.026775906 -0.046319325 0.060720489 7 6 -0.056141707 -0.047626386 0.004074394 8 1 -0.000067652 0.002923072 0.002542630 9 6 0.030514043 0.052236710 -0.009900649 10 1 0.000638851 0.003218715 0.001894576 11 1 -0.001563564 0.000276199 0.000748868 12 6 0.043201968 -0.051793917 0.036074874 13 1 -0.015009795 0.009865031 -0.025922171 14 1 0.010386178 -0.000667825 -0.007608170 15 1 -0.009102307 -0.001309934 0.018663051 16 1 -0.024986528 0.007836809 -0.079154252 ------------------------------------------------------------------- Cartesian Forces: Max 0.111293448 RMS 0.031051182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121730629 RMS 0.022998887 Search for a local minimum. Step number 14 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 14 13 ITU= 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00236 0.01270 0.01407 0.01778 Eigenvalues --- 0.02681 0.02682 0.02695 0.02746 0.04022 Eigenvalues --- 0.04189 0.05735 0.06544 0.08555 0.10581 Eigenvalues --- 0.12905 0.14943 0.15922 0.15952 0.15978 Eigenvalues --- 0.16009 0.16123 0.16647 0.18902 0.21503 Eigenvalues --- 0.21821 0.22055 0.23703 0.27084 0.27437 Eigenvalues --- 0.30295 0.32464 0.36974 0.37196 0.37225 Eigenvalues --- 0.37234 0.37245 0.37339 0.37379 0.48278 Eigenvalues --- 0.56602 0.64396 RFO step: Lambda=-2.34569048D-03 EMin= 1.84711858D-04 Quartic linear search produced a step of -0.96393. Iteration 1 RMS(Cart)= 0.16659668 RMS(Int)= 0.03312608 Iteration 2 RMS(Cart)= 0.04961355 RMS(Int)= 0.00096630 Iteration 3 RMS(Cart)= 0.00102793 RMS(Int)= 0.00044443 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00044443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02435 -0.00005 0.00392 0.00036 0.00427 2.02862 R2 2.03483 -0.00286 -0.00318 -0.00071 -0.00389 2.03094 R3 2.70829 -0.12173 -0.22086 0.01233 -0.20853 2.49975 R4 2.04172 -0.00256 -0.00679 -0.00027 -0.00706 2.03466 R5 3.16747 -0.06627 -0.30155 0.00138 -0.30017 2.86730 R6 2.96555 -0.01799 -0.04735 0.00836 -0.03899 2.92656 R7 2.00898 0.01871 0.04673 -0.00872 0.03801 2.04699 R8 1.88350 0.08206 0.16380 0.00950 0.17330 2.05680 R9 2.04062 0.00023 -0.00703 0.00107 -0.00596 2.03466 R10 2.40863 0.06344 0.07595 0.00045 0.07640 2.48503 R11 2.78321 0.02185 0.08374 0.00095 0.08469 2.86790 R12 2.02244 0.00238 0.00560 0.00031 0.00591 2.02835 R13 2.03719 -0.00162 -0.00567 -0.00050 -0.00617 2.03102 R14 2.16128 -0.03128 -0.10632 -0.00068 -0.10700 2.05428 R15 2.02188 0.01280 0.02431 0.00424 0.02855 2.05043 A1 2.02814 0.00630 0.00056 -0.00078 -0.00026 2.02789 A2 2.11857 -0.00575 0.00581 0.00388 0.00965 2.12823 A3 2.13635 -0.00054 -0.00627 -0.00301 -0.00932 2.12703 A4 2.03880 0.01073 0.04689 -0.00225 0.04464 2.08344 A5 2.30801 -0.02768 -0.13336 0.00346 -0.12990 2.17811 A6 1.93615 0.01695 0.08664 -0.00119 0.08544 2.02160 A7 2.07390 -0.02768 -0.11409 -0.00879 -0.12409 1.94981 A8 1.85512 0.01091 0.05889 0.00002 0.05876 1.91388 A9 1.92107 0.00113 -0.01073 -0.01100 -0.02320 1.89787 A10 1.92033 0.00388 -0.01543 0.00000 -0.01557 1.90476 A11 1.87995 0.01349 0.01191 -0.00503 0.00512 1.88507 A12 1.79325 0.00213 0.08750 0.03108 0.11877 1.91202 A13 2.07650 0.00147 0.00943 0.00137 0.01006 2.08656 A14 1.98603 0.00733 0.03712 -0.00156 0.03482 2.02084 A15 2.22031 -0.00876 -0.04633 0.00118 -0.04589 2.17442 A16 2.11269 0.00247 0.01130 0.00282 0.01405 2.12674 A17 2.14126 -0.00074 -0.01240 -0.00226 -0.01474 2.12652 A18 2.02870 -0.00166 0.00161 -0.00033 0.00120 2.02990 A19 2.05625 -0.02462 -0.09706 -0.00837 -0.10610 1.95014 A20 1.85636 0.01029 0.04754 -0.00393 0.04238 1.89874 A21 1.88155 0.00586 0.02529 0.00382 0.02861 1.91016 A22 1.92983 0.00370 -0.02661 -0.00763 -0.03485 1.89498 A23 1.89821 0.00947 0.01385 -0.00466 0.00928 1.90749 A24 1.82773 -0.00255 0.04885 0.02535 0.07398 1.90171 D1 -0.02594 0.00082 0.02275 0.00166 0.02441 -0.00154 D2 3.09095 0.00099 0.03713 0.00267 0.03979 3.13074 D3 3.13261 0.00008 0.00282 -0.00512 -0.00229 3.13032 D4 -0.03368 0.00026 0.01719 -0.00410 0.01309 -0.02059 D5 2.70388 -0.00139 0.02322 -0.27222 -0.24952 2.45436 D6 0.52891 0.00419 0.07725 -0.26577 -0.18860 0.34031 D7 -1.40103 -0.00424 -0.05278 -0.29675 -0.34893 -1.74997 D8 -0.46131 -0.00125 0.03684 -0.27127 -0.23494 -0.69625 D9 -2.63628 0.00432 0.09087 -0.26482 -0.17402 -2.81030 D10 1.71696 -0.00410 -0.03916 -0.29580 -0.33435 1.38261 D11 -3.12052 -0.00037 -0.01413 -0.01068 -0.02475 3.13791 D12 -0.94453 -0.00449 -0.07867 -0.03028 -0.10883 -1.05336 D13 1.00791 -0.00002 0.01595 -0.00149 0.01481 1.02272 D14 -0.97763 -0.00360 -0.03066 -0.01758 -0.04830 -1.02593 D15 1.19836 -0.00771 -0.09520 -0.03719 -0.13238 1.06598 D16 -3.13238 -0.00325 -0.00058 -0.00839 -0.00874 -3.14112 D17 0.96457 0.00773 0.07111 0.01618 0.08692 1.05149 D18 3.14056 0.00362 0.00657 -0.00343 0.00284 -3.13978 D19 -1.19018 0.00808 0.10119 0.02537 0.12648 -1.06370 D20 -0.00254 0.00111 0.00385 0.00072 0.00468 0.00214 D21 -3.10780 -0.00121 -0.03298 -0.00678 -0.03965 3.13574 D22 3.10887 0.00262 0.04997 0.04344 0.09331 -3.08101 D23 0.00361 0.00029 0.01314 0.03594 0.04898 0.05258 D24 0.39442 0.00173 -0.00003 0.27624 0.27648 0.67089 D25 -1.74466 0.00364 0.02701 0.29481 0.32143 -1.42323 D26 2.54076 -0.00068 -0.02466 0.27121 0.24687 2.78763 D27 -2.71831 0.00036 -0.04432 0.23535 0.19116 -2.52715 D28 1.42580 0.00227 -0.01729 0.25392 0.23612 1.66191 D29 -0.57197 -0.00205 -0.06896 0.23032 0.16155 -0.41042 Item Value Threshold Converged? Maximum Force 0.121731 0.000450 NO RMS Force 0.022999 0.000300 NO Maximum Displacement 0.726859 0.001800 NO RMS Displacement 0.207131 0.001200 NO Predicted change in Energy=-1.384989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609713 -2.268951 -1.491185 2 1 0 -0.042643 -3.178896 -1.544401 3 1 0 -1.630261 -2.364273 -1.168024 4 6 0 -0.080139 -1.095577 -1.795450 5 1 0 0.949905 -1.045349 -2.104894 6 6 0 -0.823783 0.226418 -1.756062 7 6 0 -0.677020 2.690928 -1.167074 8 1 0 -1.714452 2.639133 -0.883653 9 6 0 -0.124762 3.862322 -1.395388 10 1 0 -0.679110 4.777062 -1.305720 11 1 0 0.908634 3.957134 -1.675084 12 6 0 0.064726 1.367375 -1.201857 13 1 0 0.368724 1.114087 -0.189352 14 1 0 0.950113 1.468803 -1.820816 15 1 0 -1.706034 0.129857 -1.135035 16 1 0 -1.119002 0.491882 -2.769477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074727 1.823678 0.000000 4 C 1.322812 2.098726 2.099079 0.000000 5 H 2.075150 2.418952 3.045413 1.076693 0.000000 6 C 2.518501 3.500163 2.776305 1.517310 2.210214 7 C 4.970913 5.916050 5.144291 3.884423 4.181646 8 H 5.067429 6.089417 5.012188 4.177369 4.708040 9 C 6.151167 7.043274 6.410047 4.974214 5.073810 10 H 7.048795 7.984944 7.205713 5.923385 6.098593 11 H 6.411188 7.200343 6.831053 5.149956 5.021084 12 C 3.709641 4.560421 4.098697 2.537611 2.724014 13 H 3.754605 4.520519 4.129495 2.768329 2.944527 14 H 4.063559 4.760575 4.666576 2.763712 2.530150 15 H 2.661398 3.725896 2.495498 2.140414 3.061984 16 H 3.084737 4.016712 3.314160 2.132602 2.661790 6 7 8 9 10 6 C 0.000000 7 C 2.538161 0.000000 8 H 2.715803 1.076697 0.000000 9 C 3.720016 1.315020 2.070067 0.000000 10 H 4.575161 2.090737 2.412636 1.073355 0.000000 11 H 4.114131 2.091805 3.040406 1.074768 1.824730 12 C 1.548668 1.517627 2.210000 2.509606 3.491425 13 H 2.159772 2.129777 2.673471 3.041520 3.970090 14 H 2.166662 2.137412 3.057427 2.658060 3.723476 15 H 1.083220 2.760251 2.521851 4.061958 4.762375 16 H 1.088410 2.756601 2.919175 3.773129 4.549599 11 12 13 14 15 11 H 0.000000 12 C 2.764594 0.000000 13 H 3.252971 1.087078 0.000000 14 H 2.492941 1.085039 1.767912 0.000000 15 H 4.666497 2.161367 2.483475 3.052571 0.000000 16 H 4.161367 2.150611 3.042617 2.477008 1.773998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069353 0.136288 -0.139992 2 1 0 3.958161 -0.460219 -0.221242 3 1 0 3.184872 1.187838 -0.329561 4 6 0 1.896427 -0.393643 0.165375 5 1 0 1.824708 -1.454111 0.337224 6 6 0 0.604280 0.388407 0.310225 7 6 0 -1.894663 0.397986 -0.134134 8 1 0 -1.819550 1.462197 -0.279362 9 6 0 -3.070999 -0.144173 0.092965 10 1 0 -3.967245 0.444823 0.136774 11 1 0 -3.189086 -1.202570 0.237800 12 6 0 -0.601159 -0.381605 -0.283384 13 1 0 -0.420361 -0.553134 -1.341509 14 1 0 -0.699978 -1.339213 0.217147 15 1 0 0.697999 1.343337 -0.192459 16 1 0 0.411048 0.551489 1.368857 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8443154 1.3007525 1.2604307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5710913329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 -0.042076 0.000991 -0.001846 Ang= -4.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 -0.042330 0.000551 -0.001375 Ang= -4.86 deg. Keep R1 ints in memory in canonical form, NReq=4722083. 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) = -231.689682135 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003401354 0.007845822 -0.000148650 2 1 0.000240071 0.000417555 -0.000478977 3 1 -0.000045132 0.000232483 -0.000210830 4 6 -0.005018130 -0.006893883 0.002841202 5 1 -0.000330762 0.000279692 -0.001270783 6 6 0.007770258 -0.001965084 -0.001876383 7 6 0.001821895 -0.001806799 0.003467822 8 1 -0.000059795 -0.000284085 0.000278509 9 6 0.000266253 0.001185430 -0.001562950 10 1 -0.000260851 -0.000069065 -0.000964517 11 1 0.000034842 0.000174912 0.000094099 12 6 -0.005513076 0.002828571 -0.000894244 13 1 0.001463842 -0.001014042 -0.001329314 14 1 0.001170932 -0.000850710 0.002490887 15 1 -0.002361666 -0.000024398 -0.002671888 16 1 -0.002580037 -0.000056399 0.002236017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007845822 RMS 0.002600458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009168676 RMS 0.001413980 Search for a local minimum. Step number 15 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 13 15 DE= -2.32D-03 DEPred=-1.38D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-01 DXNew= 3.4532D+00 2.8256D+00 Trust test= 1.68D+00 RLast= 9.42D-01 DXMaxT set to 2.83D+00 ITU= 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00236 0.01263 0.01377 0.01778 Eigenvalues --- 0.02670 0.02682 0.02714 0.02791 0.04771 Eigenvalues --- 0.04812 0.05451 0.06596 0.07470 0.09377 Eigenvalues --- 0.12245 0.13971 0.15904 0.15944 0.15970 Eigenvalues --- 0.16009 0.16115 0.16495 0.18940 0.21570 Eigenvalues --- 0.21844 0.22049 0.25309 0.27255 0.27522 Eigenvalues --- 0.30658 0.32975 0.36316 0.37185 0.37222 Eigenvalues --- 0.37235 0.37247 0.37300 0.37364 0.47866 Eigenvalues --- 0.56985 0.86470 RFO step: Lambda=-1.24947709D-03 EMin= 3.37413793D-04 Quartic linear search produced a step of 0.64234. Iteration 1 RMS(Cart)= 0.10725606 RMS(Int)= 0.03990285 Iteration 2 RMS(Cart)= 0.05230754 RMS(Int)= 0.00096097 Iteration 3 RMS(Cart)= 0.00131344 RMS(Int)= 0.00004112 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 -0.00020 0.00014 -0.00018 -0.00005 2.02857 R2 2.03094 -0.00004 -0.00038 0.00006 -0.00032 2.03061 R3 2.49975 -0.00917 0.01322 -0.00843 0.00479 2.50455 R4 2.03466 0.00006 -0.00001 0.00049 0.00048 2.03513 R5 2.86730 -0.00252 0.00814 -0.01593 -0.00780 2.85950 R6 2.92656 0.00007 0.00651 0.00024 0.00675 2.93330 R7 2.04699 0.00039 -0.00672 0.00052 -0.00621 2.04078 R8 2.05680 -0.00140 0.00216 -0.00242 -0.00026 2.05654 R9 2.03466 0.00014 0.00086 0.00023 0.00109 2.03575 R10 2.48503 0.00159 -0.00153 0.00094 -0.00059 2.48444 R11 2.86790 -0.00155 -0.00140 -0.00599 -0.00740 2.86050 R12 2.02835 0.00000 0.00006 0.00001 0.00007 2.02842 R13 2.03102 0.00002 -0.00018 -0.00029 -0.00047 2.03055 R14 2.05428 -0.00059 0.00212 -0.00211 0.00001 2.05429 R15 2.05043 -0.00054 0.00214 -0.00211 0.00003 2.05045 A1 2.02789 0.00055 -0.00054 0.00063 0.00008 2.02797 A2 2.12823 -0.00058 0.00233 -0.00002 0.00231 2.13053 A3 2.12703 0.00003 -0.00181 -0.00057 -0.00238 2.12466 A4 2.08344 0.00049 -0.00257 0.00234 -0.00024 2.08320 A5 2.17811 -0.00008 0.00543 -0.00233 0.00308 2.18120 A6 2.02160 -0.00041 -0.00285 0.00005 -0.00281 2.01879 A7 1.94981 -0.00040 -0.00368 -0.00128 -0.00502 1.94478 A8 1.91388 -0.00006 -0.00150 0.00195 0.00045 1.91433 A9 1.89787 0.00072 -0.00775 0.00636 -0.00149 1.89638 A10 1.90476 0.00074 0.00028 -0.00023 0.00004 1.90480 A11 1.88507 0.00104 -0.00464 0.00089 -0.00385 1.88122 A12 1.91202 -0.00209 0.01799 -0.00791 0.01010 1.92212 A13 2.08656 -0.00005 0.00018 0.00201 0.00203 2.08859 A14 2.02084 -0.00068 -0.00237 -0.00277 -0.00530 2.01555 A15 2.17442 0.00079 0.00140 0.00245 0.00370 2.17812 A16 2.12674 -0.00011 0.00149 0.00010 0.00158 2.12832 A17 2.12652 0.00023 -0.00120 -0.00021 -0.00142 2.12510 A18 2.02990 -0.00011 -0.00030 0.00018 -0.00013 2.02977 A19 1.95014 0.00047 -0.00348 0.00145 -0.00207 1.94808 A20 1.89874 -0.00016 -0.00446 0.00081 -0.00371 1.89503 A21 1.91016 -0.00015 0.00153 0.00052 0.00204 1.91220 A22 1.89498 0.00072 -0.00466 0.00166 -0.00306 1.89192 A23 1.90749 0.00034 -0.00327 0.00164 -0.00162 1.90587 A24 1.90171 -0.00127 0.01497 -0.00633 0.00866 1.91037 D1 -0.00154 -0.00025 0.00052 -0.00112 -0.00060 -0.00214 D2 3.13074 -0.00033 0.00082 0.00700 0.00782 3.13856 D3 3.13032 0.00020 -0.00335 0.00463 0.00128 3.13159 D4 -0.02059 0.00012 -0.00305 0.01275 0.00970 -0.01090 D5 2.45436 -0.00101 -0.17575 -0.12238 -0.29815 2.15621 D6 0.34031 -0.00165 -0.17263 -0.12258 -0.29521 0.04509 D7 -1.74997 0.00049 -0.18896 -0.11796 -0.30689 -2.05685 D8 -0.69625 -0.00108 -0.17546 -0.11451 -0.29000 -0.98624 D9 -2.81030 -0.00172 -0.17234 -0.11471 -0.28706 -3.09737 D10 1.38261 0.00042 -0.18868 -0.11009 -0.29873 1.08387 D11 3.13791 0.00023 -0.00648 -0.00152 -0.00800 3.12992 D12 -1.05336 0.00132 -0.01748 0.00198 -0.01547 -1.06883 D13 1.02272 -0.00040 -0.00111 -0.00490 -0.00599 1.01674 D14 -1.02593 0.00040 -0.01059 -0.00005 -0.01066 -1.03659 D15 1.06598 0.00149 -0.02159 0.00344 -0.01813 1.04785 D16 -3.14112 -0.00023 -0.00522 -0.00343 -0.00865 3.13342 D17 1.05149 -0.00109 0.00845 -0.00916 -0.00075 1.05075 D18 -3.13978 0.00000 -0.00255 -0.00566 -0.00822 3.13519 D19 -1.06370 -0.00172 0.01382 -0.01253 0.00126 -1.06243 D20 0.00214 -0.00028 0.00044 0.00271 0.00314 0.00528 D21 3.13574 0.00049 -0.00349 0.01297 0.00947 -3.13797 D22 -3.08101 -0.00145 0.02663 -0.03360 -0.00696 -3.08798 D23 0.05258 -0.00068 0.02270 -0.02333 -0.00063 0.05195 D24 0.67089 0.00028 0.17761 0.10582 0.28343 0.95433 D25 -1.42323 -0.00029 0.18847 0.10283 0.29128 -1.13195 D26 2.78763 0.00063 0.17501 0.10854 0.28355 3.07118 D27 -2.52715 0.00142 0.15233 0.14103 0.29337 -2.23379 D28 1.66191 0.00085 0.16319 0.13804 0.30121 1.96312 D29 -0.41042 0.00178 0.14972 0.14375 0.29349 -0.11693 Item Value Threshold Converged? Maximum Force 0.009169 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.449246 0.001800 NO RMS Displacement 0.158355 0.001200 NO Predicted change in Energy=-2.218515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576703 -2.215679 -1.437246 2 1 0 -0.026126 -3.135195 -1.498089 3 1 0 -1.545642 -2.272614 -0.976178 4 6 0 -0.088952 -1.071764 -1.895624 5 1 0 0.890732 -1.056868 -2.342625 6 6 0 -0.807675 0.258960 -1.847334 7 6 0 -0.673709 2.669059 -1.069247 8 1 0 -1.668730 2.655567 -0.656610 9 6 0 -0.142779 3.809746 -1.450565 10 1 0 -0.670292 4.740161 -1.359839 11 1 0 0.845375 3.861645 -1.869434 12 6 0 0.034333 1.331651 -1.105849 13 1 0 0.194468 1.000082 -0.083028 14 1 0 0.992178 1.448480 -1.602060 15 1 0 -1.755606 0.142302 -1.343273 16 1 0 -0.965688 0.606422 -2.866473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074555 1.823558 0.000000 4 C 1.325350 2.102315 2.099849 0.000000 5 H 2.077478 2.423491 3.046494 1.076946 0.000000 6 C 2.518999 3.500440 2.777116 1.513183 2.204836 7 C 4.899541 5.855992 5.018870 3.875384 4.236921 8 H 5.052816 6.077759 4.940065 4.233657 4.814111 9 C 6.041043 6.946083 6.260045 4.902052 5.054488 10 H 6.956900 7.902866 7.077601 5.865449 6.083438 11 H 6.256433 7.060678 6.644094 5.021173 4.941431 12 C 3.614794 4.484442 3.937493 2.532853 2.822775 13 H 3.573476 4.376251 3.812641 2.767377 3.133944 14 H 3.989311 4.696576 4.547394 2.758016 2.614478 15 H 2.637938 3.709051 2.451665 2.134663 3.072429 16 H 3.187201 4.093281 3.492622 2.127797 2.547007 6 7 8 9 10 6 C 0.000000 7 C 2.536128 0.000000 8 H 2.811221 1.077273 0.000000 9 C 3.634225 1.314707 2.071477 0.000000 10 H 4.509732 2.091391 2.415976 1.073394 0.000000 11 H 3.963887 2.090496 3.040771 1.074520 1.824480 12 C 1.552238 1.513712 2.203405 2.508217 3.489835 13 H 2.160169 2.124111 2.557564 3.142945 4.045522 14 H 2.171310 2.132811 3.071053 2.624243 3.695625 15 H 1.079935 2.762262 2.606828 4.007850 4.724244 16 H 1.088274 2.751316 3.094633 3.597674 4.409648 11 12 13 14 15 11 H 0.000000 12 C 2.764366 0.000000 13 H 3.435618 1.087081 0.000000 14 H 2.432366 1.085054 1.773375 0.000000 15 H 4.568967 2.162128 2.475236 3.053422 0.000000 16 H 3.856230 2.150765 3.041134 2.478112 1.777503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010189 0.171101 -0.172884 2 1 0 3.914798 -0.381567 -0.341960 3 1 0 3.067354 1.233045 -0.326756 4 6 0 1.882889 -0.420120 0.196171 5 1 0 1.866467 -1.488520 0.330575 6 6 0 0.573871 0.293308 0.455429 7 6 0 -1.882874 0.422656 -0.160701 8 1 0 -1.865256 1.495407 -0.257719 9 6 0 -3.013040 -0.186707 0.121891 10 1 0 -3.931071 0.353020 0.256383 11 1 0 -3.068379 -1.254390 0.229514 12 6 0 -0.567595 -0.277147 -0.428357 13 1 0 -0.305212 -0.126821 -1.472532 14 1 0 -0.681993 -1.338437 -0.233628 15 1 0 0.687313 1.347493 0.250280 16 1 0 0.295340 0.142219 1.496550 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0708172 1.3306890 1.3049814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2145084191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996467 -0.083923 0.001308 -0.002950 Ang= -9.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722239. 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) = -231.691563323 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003941997 0.010680954 -0.002470068 2 1 0.000447098 0.000574648 -0.000345719 3 1 -0.000307022 0.000123519 -0.000481831 4 6 -0.004816891 -0.010218545 0.004434659 5 1 -0.000295575 0.000347277 -0.000546923 6 6 0.009553936 -0.001715127 -0.001845997 7 6 0.000810283 -0.001869308 0.003698865 8 1 0.000085791 -0.000104233 -0.000084121 9 6 0.000253647 0.001290654 -0.002016167 10 1 -0.000515811 -0.000217035 -0.001095860 11 1 0.000450353 0.000314513 0.000727944 12 6 -0.005052548 0.003304902 -0.001271365 13 1 0.002692750 -0.001173009 -0.001804026 14 1 0.000782678 -0.001721911 0.002691726 15 1 -0.004106137 0.000518608 -0.002060057 16 1 -0.003924548 -0.000135907 0.002468941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010680954 RMS 0.003265333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012464131 RMS 0.001823767 Search for a local minimum. Step number 16 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 15 16 DE= -1.88D-03 DEPred=-2.22D-03 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 4.7521D+00 3.0539D+00 Trust test= 8.48D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00235 0.01176 0.01275 0.01778 Eigenvalues --- 0.02653 0.02685 0.02704 0.02799 0.03665 Eigenvalues --- 0.04847 0.05159 0.06490 0.07439 0.09344 Eigenvalues --- 0.12218 0.13941 0.15904 0.15944 0.15977 Eigenvalues --- 0.16008 0.16120 0.16493 0.19113 0.21533 Eigenvalues --- 0.21844 0.22070 0.24926 0.27250 0.27428 Eigenvalues --- 0.30260 0.32356 0.36568 0.37184 0.37222 Eigenvalues --- 0.37234 0.37245 0.37306 0.37349 0.47840 Eigenvalues --- 0.56858 0.73866 RFO step: Lambda=-1.22536037D-03 EMin= 1.49618068D-03 Quartic linear search produced a step of 0.33962. Iteration 1 RMS(Cart)= 0.07047341 RMS(Int)= 0.00190577 Iteration 2 RMS(Cart)= 0.00309143 RMS(Int)= 0.00019363 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00019360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 -0.00024 -0.00002 -0.00070 -0.00071 2.02786 R2 2.03061 0.00006 -0.00011 0.00029 0.00018 2.03080 R3 2.50455 -0.01246 0.00163 -0.00545 -0.00382 2.50073 R4 2.03513 -0.00004 0.00016 0.00046 0.00063 2.03576 R5 2.85950 -0.00183 -0.00265 0.00577 0.00313 2.86263 R6 2.93330 0.00002 0.00229 -0.00234 -0.00005 2.93325 R7 2.04078 0.00259 -0.00211 0.00270 0.00059 2.04138 R8 2.05654 -0.00179 -0.00009 0.00064 0.00055 2.05709 R9 2.03575 -0.00011 0.00037 0.00136 0.00173 2.03748 R10 2.48444 0.00197 -0.00020 0.00360 0.00340 2.48783 R11 2.86050 -0.00099 -0.00251 -0.00931 -0.01182 2.84868 R12 2.02842 -0.00003 0.00003 -0.00012 -0.00009 2.02833 R13 2.03055 0.00015 -0.00016 0.00022 0.00006 2.03061 R14 2.05429 -0.00094 0.00000 0.00229 0.00230 2.05658 R15 2.05045 -0.00073 0.00001 0.00666 0.00667 2.05713 A1 2.02797 0.00067 0.00003 0.00338 0.00337 2.03134 A2 2.13053 -0.00088 0.00078 -0.00355 -0.00280 2.12773 A3 2.12466 0.00021 -0.00081 0.00027 -0.00057 2.12409 A4 2.08320 0.00078 -0.00008 -0.00107 -0.00121 2.08198 A5 2.18120 -0.00063 0.00105 0.00565 0.00663 2.18783 A6 2.01879 -0.00015 -0.00095 -0.00457 -0.00559 2.01320 A7 1.94478 -0.00138 -0.00171 0.00657 0.00466 1.94945 A8 1.91433 0.00039 0.00015 0.00038 0.00056 1.91489 A9 1.89638 0.00137 -0.00051 0.01768 0.01688 1.91326 A10 1.90480 0.00107 0.00001 0.00073 0.00078 1.90558 A11 1.88122 0.00116 -0.00131 0.02012 0.01856 1.89978 A12 1.92212 -0.00266 0.00343 -0.04618 -0.04264 1.87948 A13 2.08859 -0.00008 0.00069 -0.00163 -0.00177 2.08683 A14 2.01555 -0.00025 -0.00180 -0.00260 -0.00522 2.01033 A15 2.17812 0.00037 0.00126 0.00712 0.00755 2.18566 A16 2.12832 -0.00024 0.00054 -0.00070 -0.00017 2.12814 A17 2.12510 0.00032 -0.00048 0.00202 0.00153 2.12663 A18 2.02977 -0.00008 -0.00004 -0.00131 -0.00136 2.02841 A19 1.94808 -0.00077 -0.00070 0.00830 0.00753 1.95561 A20 1.89503 -0.00004 -0.00126 -0.00777 -0.00930 1.88573 A21 1.91220 0.00009 0.00069 -0.00562 -0.00506 1.90714 A22 1.89192 0.00151 -0.00104 0.02754 0.02650 1.91842 A23 1.90587 0.00101 -0.00055 0.01009 0.00957 1.91544 A24 1.91037 -0.00184 0.00294 -0.03336 -0.03063 1.87974 D1 -0.00214 -0.00008 -0.00020 -0.00610 -0.00632 -0.00846 D2 3.13856 0.00004 0.00266 0.01286 0.01553 -3.12910 D3 3.13159 0.00040 0.00043 0.00953 0.00995 3.14154 D4 -0.01090 0.00052 0.00329 0.02849 0.03180 0.02090 D5 2.15621 -0.00059 -0.10126 -0.03171 -0.13301 2.02320 D6 0.04509 -0.00130 -0.10026 -0.03716 -0.13743 -0.09234 D7 -2.05685 0.00087 -0.10422 0.00813 -0.09600 -2.15285 D8 -0.98624 -0.00048 -0.09849 -0.01337 -0.11193 -1.09817 D9 -3.09737 -0.00118 -0.09749 -0.01883 -0.11635 3.06947 D10 1.08387 0.00099 -0.10146 0.02647 -0.07491 1.00896 D11 3.12992 0.00027 -0.00272 0.00322 0.00058 3.13050 D12 -1.06883 0.00164 -0.00525 0.03732 0.03203 -1.03679 D13 1.01674 -0.00055 -0.00203 -0.01110 -0.01299 1.00374 D14 -1.03659 0.00058 -0.00362 0.00842 0.00483 -1.03175 D15 1.04785 0.00196 -0.00616 0.04252 0.03628 1.08414 D16 3.13342 -0.00024 -0.00294 -0.00590 -0.00874 3.12468 D17 1.05075 -0.00133 -0.00025 -0.03490 -0.03522 1.01553 D18 3.13519 0.00005 -0.00279 -0.00081 -0.00377 3.13142 D19 -1.06243 -0.00215 0.00043 -0.04922 -0.04880 -1.11123 D20 0.00528 -0.00045 0.00107 0.00676 0.00786 0.01314 D21 -3.13797 -0.00015 0.00322 0.01033 0.01358 -3.12440 D22 -3.08798 -0.00167 -0.00236 -0.06874 -0.07114 3.12407 D23 0.05195 -0.00137 -0.00021 -0.06518 -0.06542 -0.01347 D24 0.95433 -0.00019 0.09626 0.00167 0.09803 1.05235 D25 -1.13195 -0.00065 0.09892 -0.01150 0.08736 -1.04459 D26 3.07118 0.00010 0.09630 0.00681 0.10316 -3.10884 D27 -2.23379 0.00099 0.09963 0.07436 0.17402 -2.05976 D28 1.96312 0.00053 0.10230 0.06119 0.16336 2.12648 D29 -0.11693 0.00128 0.09967 0.07949 0.17916 0.06223 Item Value Threshold Converged? Maximum Force 0.012464 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.215592 0.001800 NO RMS Displacement 0.070611 0.001200 NO Predicted change in Energy=-8.854548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561837 -2.187096 -1.421370 2 1 0 -0.015454 -3.108508 -1.484623 3 1 0 -1.513548 -2.229348 -0.924041 4 6 0 -0.095251 -1.060484 -1.935417 5 1 0 0.863972 -1.062430 -2.425737 6 6 0 -0.791467 0.283654 -1.877906 7 6 0 -0.655851 2.661948 -1.003938 8 1 0 -1.637371 2.664662 -0.557729 9 6 0 -0.156664 3.782266 -1.482355 10 1 0 -0.693904 4.710137 -1.432386 11 1 0 0.810843 3.818383 -1.948492 12 6 0 0.022520 1.316667 -1.053488 13 1 0 0.142147 0.924419 -0.045411 14 1 0 1.015160 1.421086 -1.487974 15 1 0 -1.770204 0.168464 -1.435478 16 1 0 -0.927910 0.668134 -2.887128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073096 0.000000 3 H 1.074651 1.825229 0.000000 4 C 1.323330 2.098567 2.097783 0.000000 5 H 2.075225 2.417751 3.044567 1.077277 0.000000 6 C 2.523046 3.501946 2.783242 1.514837 2.202848 7 C 4.867886 5.825746 4.966568 3.877940 4.266423 8 H 5.044027 6.067886 4.909262 4.260619 4.861830 9 C 5.983408 6.892221 6.188082 4.864285 5.040114 10 H 6.898506 7.848199 7.006189 5.823357 6.061044 11 H 6.182870 6.991406 6.559523 4.962310 4.904378 12 C 3.571158 4.446290 3.866586 2.538212 2.872493 13 H 3.474246 4.284935 3.668727 2.751058 3.183481 14 H 3.938316 4.645363 4.476388 2.755251 2.658968 15 H 2.647454 3.717541 2.465146 2.136755 3.071580 16 H 3.230293 4.130693 3.548533 2.141774 2.533491 6 7 8 9 10 6 C 0.000000 7 C 2.537418 0.000000 8 H 2.850898 1.078189 0.000000 9 C 3.577670 1.316505 2.072792 0.000000 10 H 4.449917 2.092868 2.416428 1.073344 0.000000 11 H 3.881583 2.093016 3.042868 1.074550 1.823692 12 C 1.552210 1.507455 2.195018 2.509026 3.488906 13 H 2.154124 2.138827 2.541180 3.212691 4.117565 14 H 2.170184 2.136892 3.073720 2.635977 3.706999 15 H 1.080249 2.765044 2.649357 3.957938 4.667465 16 H 1.088564 2.756032 3.148898 3.502289 4.302188 11 12 13 14 15 11 H 0.000000 12 C 2.771474 0.000000 13 H 3.527591 1.088295 0.000000 14 H 2.449664 1.088584 1.757787 0.000000 15 H 4.499655 2.162903 2.482104 3.054517 0.000000 16 H 3.718651 2.164752 3.047304 2.509999 1.751119 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981227 0.197666 -0.166420 2 1 0 3.890531 -0.324327 -0.394946 3 1 0 3.015826 1.269601 -0.234492 4 6 0 1.878323 -0.441304 0.189280 5 1 0 1.887175 -1.517110 0.244861 6 6 0 0.551498 0.213926 0.513223 7 6 0 -1.880611 0.440125 -0.173924 8 1 0 -1.886833 1.518277 -0.180200 9 6 0 -2.980354 -0.214045 0.135614 10 1 0 -3.895484 0.294161 0.372957 11 1 0 -3.011236 -1.287650 0.168423 12 6 0 -0.552701 -0.195563 -0.497926 13 1 0 -0.229060 0.107835 -1.491703 14 1 0 -0.654393 -1.279386 -0.499470 15 1 0 0.663071 1.288331 0.501128 16 1 0 0.236109 -0.074565 1.514359 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2197115 1.3463576 1.3281187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4893098488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998365 -0.057135 0.001021 -0.001597 Ang= -6.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692300939 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001464581 0.009291654 -0.003533334 2 1 0.000316266 0.000198448 -0.000124916 3 1 0.000079230 -0.000022058 0.000168162 4 6 -0.001583360 -0.005210073 0.003818509 5 1 -0.000271898 0.000171335 -0.000181796 6 6 0.001177476 -0.002153584 -0.002707032 7 6 -0.003500258 -0.000141692 -0.001130779 8 1 0.000981458 0.000550460 0.000574837 9 6 0.000308810 -0.000955744 -0.000381477 10 1 -0.000141939 -0.000151046 0.000263441 11 1 0.000298382 -0.000039688 0.000338740 12 6 0.005364205 -0.001491014 -0.000070824 13 1 0.000043849 0.000873476 -0.001505107 14 1 -0.002005261 -0.000403647 0.001463621 15 1 -0.003237816 -0.000383137 0.000981816 16 1 0.000706274 -0.000133689 0.002026138 ------------------------------------------------------------------- Cartesian Forces: Max 0.009291654 RMS 0.002198819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010072143 RMS 0.001600298 Search for a local minimum. Step number 17 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 16 17 DE= -7.38D-04 DEPred=-8.85D-04 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D+00 1.3957D+00 Trust test= 8.33D-01 RLast= 4.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00236 0.01277 0.01481 0.01778 Eigenvalues --- 0.02663 0.02683 0.02724 0.02808 0.04477 Eigenvalues --- 0.04759 0.05054 0.06425 0.07670 0.09424 Eigenvalues --- 0.12298 0.14124 0.15934 0.15952 0.15997 Eigenvalues --- 0.16008 0.16122 0.16503 0.18865 0.21745 Eigenvalues --- 0.21987 0.22160 0.24246 0.27262 0.27450 Eigenvalues --- 0.30069 0.31943 0.36399 0.37188 0.37223 Eigenvalues --- 0.37232 0.37245 0.37300 0.37340 0.47865 Eigenvalues --- 0.56157 0.62662 RFO step: Lambda=-7.64171671D-04 EMin= 1.39776567D-03 Quartic linear search produced a step of -0.03954. Iteration 1 RMS(Cart)= 0.04702794 RMS(Int)= 0.00079862 Iteration 2 RMS(Cart)= 0.00106183 RMS(Int)= 0.00005254 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00005254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00000 0.00003 0.00029 0.00032 2.02818 R2 2.03080 0.00001 -0.00001 0.00035 0.00034 2.03114 R3 2.50073 -0.01007 0.00015 -0.02182 -0.02167 2.47906 R4 2.03576 -0.00016 -0.00002 -0.00060 -0.00063 2.03513 R5 2.86263 -0.00393 -0.00012 -0.02274 -0.02287 2.83976 R6 2.93325 -0.00070 0.00000 -0.00193 -0.00193 2.93132 R7 2.04138 0.00338 -0.00002 0.01212 0.01210 2.05347 R8 2.05709 -0.00201 -0.00002 -0.01572 -0.01575 2.04134 R9 2.03748 -0.00065 -0.00007 -0.00263 -0.00270 2.03478 R10 2.48783 -0.00088 -0.00013 -0.00213 -0.00227 2.48557 R11 2.84868 0.00025 0.00047 0.00254 0.00300 2.85168 R12 2.02833 -0.00005 0.00000 -0.00011 -0.00011 2.02822 R13 2.03061 0.00012 0.00000 0.00022 0.00022 2.03082 R14 2.05658 -0.00170 -0.00009 -0.00785 -0.00794 2.04864 R15 2.05713 -0.00245 -0.00026 -0.01227 -0.01254 2.04459 A1 2.03134 0.00022 -0.00013 -0.00044 -0.00058 2.03076 A2 2.12773 -0.00056 0.00011 -0.00158 -0.00148 2.12625 A3 2.12409 0.00034 0.00002 0.00207 0.00208 2.12617 A4 2.08198 0.00147 0.00005 0.00912 0.00917 2.09115 A5 2.18783 -0.00249 -0.00026 -0.01418 -0.01444 2.17339 A6 2.01320 0.00102 0.00022 0.00502 0.00524 2.01844 A7 1.94945 -0.00180 -0.00018 -0.01016 -0.01034 1.93911 A8 1.91489 0.00049 -0.00002 0.00886 0.00882 1.92371 A9 1.91326 0.00087 -0.00067 0.00910 0.00835 1.92161 A10 1.90558 0.00092 -0.00003 0.00347 0.00347 1.90905 A11 1.89978 -0.00022 -0.00073 -0.00942 -0.01013 1.88965 A12 1.87948 -0.00020 0.00169 -0.00171 -0.00007 1.87941 A13 2.08683 0.00037 0.00007 0.00233 0.00219 2.08902 A14 2.01033 0.00112 0.00021 0.00575 0.00574 2.01607 A15 2.18566 -0.00148 -0.00030 -0.00712 -0.00762 2.17804 A16 2.12814 -0.00032 0.00001 -0.00202 -0.00211 2.12603 A17 2.12663 0.00003 -0.00006 -0.00051 -0.00067 2.12596 A18 2.02841 0.00029 0.00005 0.00262 0.00258 2.03099 A19 1.95561 -0.00261 -0.00030 -0.01428 -0.01456 1.94104 A20 1.88573 0.00105 0.00037 0.00687 0.00722 1.89295 A21 1.90714 0.00077 0.00020 0.00462 0.00483 1.91196 A22 1.91842 0.00048 -0.00105 0.00092 -0.00011 1.91831 A23 1.91544 0.00097 -0.00038 0.00535 0.00498 1.92043 A24 1.87974 -0.00059 0.00121 -0.00307 -0.00188 1.87785 D1 -0.00846 0.00014 0.00025 0.00930 0.00954 0.00108 D2 -3.12910 -0.00001 -0.00061 0.01175 0.01113 -3.11797 D3 3.14154 -0.00008 -0.00039 0.00211 0.00171 -3.13993 D4 0.02090 -0.00022 -0.00126 0.00456 0.00330 0.02421 D5 2.02320 0.00042 0.00526 -0.07699 -0.07172 1.95148 D6 -0.09234 0.00011 0.00543 -0.08070 -0.07523 -0.16757 D7 -2.15285 -0.00045 0.00380 -0.08932 -0.08557 -2.23842 D8 -1.09817 0.00027 0.00443 -0.07468 -0.07024 -1.16841 D9 3.06947 -0.00004 0.00460 -0.07839 -0.07376 2.99571 D10 1.00896 -0.00060 0.00296 -0.08701 -0.08410 0.92487 D11 3.13050 0.00006 -0.00002 -0.00257 -0.00256 3.12794 D12 -1.03679 -0.00028 -0.00127 -0.00576 -0.00701 -1.04381 D13 1.00374 0.00002 0.00051 -0.00308 -0.00253 1.00121 D14 -1.03175 0.00013 -0.00019 0.00431 0.00413 -1.02763 D15 1.08414 -0.00021 -0.00143 0.00112 -0.00032 1.08381 D16 3.12468 0.00009 0.00035 0.00380 0.00415 3.12883 D17 1.01553 0.00028 0.00139 -0.00113 0.00024 1.01577 D18 3.13142 -0.00006 0.00015 -0.00432 -0.00421 3.12721 D19 -1.11123 0.00024 0.00193 -0.00164 0.00027 -1.11096 D20 0.01314 -0.00013 -0.00031 -0.02008 -0.02038 -0.00724 D21 -3.12440 -0.00061 -0.00054 -0.04654 -0.04706 3.11173 D22 3.12407 0.00038 0.00281 0.01995 0.02274 -3.13637 D23 -0.01347 -0.00011 0.00259 -0.00651 -0.00394 -0.01741 D24 1.05235 0.00037 -0.00388 0.11009 0.10624 1.15859 D25 -1.04459 0.00043 -0.00345 0.11015 0.10670 -0.93789 D26 -3.10884 0.00028 -0.00408 0.11012 0.10605 -3.00279 D27 -2.05976 -0.00011 -0.00688 0.07166 0.06478 -1.99499 D28 2.12648 -0.00005 -0.00646 0.07171 0.06523 2.19171 D29 0.06223 -0.00020 -0.00708 0.07168 0.06458 0.12681 Item Value Threshold Converged? Maximum Force 0.010072 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.133657 0.001800 NO RMS Displacement 0.047197 0.001200 NO Predicted change in Energy=-4.204991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552255 -2.143892 -1.410288 2 1 0 -0.012152 -3.069999 -1.460446 3 1 0 -1.489762 -2.166134 -0.885073 4 6 0 -0.093567 -1.044874 -1.960513 5 1 0 0.849366 -1.059652 -2.480582 6 6 0 -0.783612 0.288805 -1.902581 7 6 0 -0.663311 2.640941 -0.991309 8 1 0 -1.614413 2.663054 -0.487001 9 6 0 -0.171539 3.748137 -1.503466 10 1 0 -0.695979 4.682436 -1.440252 11 1 0 0.786457 3.770510 -1.989932 12 6 0 0.017707 1.295034 -1.035645 13 1 0 0.103954 0.891694 -0.033078 14 1 0 1.018453 1.398964 -1.433543 15 1 0 -1.783881 0.176673 -1.493072 16 1 0 -0.880284 0.700259 -2.896694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073266 0.000000 3 H 1.074833 1.825201 0.000000 4 C 1.311863 2.087542 2.088817 0.000000 5 H 2.070180 2.413376 3.039978 1.076946 0.000000 6 C 2.492769 3.474508 2.749672 1.502737 2.195231 7 C 4.804426 5.767056 4.878757 3.853465 4.266206 8 H 5.008730 6.031811 4.847170 4.270005 4.889081 9 C 5.905052 6.820135 6.090873 4.815384 5.011172 10 H 6.827907 7.782562 6.916735 5.782356 6.036717 11 H 6.091657 6.907293 6.453342 4.895225 4.855426 12 C 3.505914 4.385757 3.778203 2.518518 2.885143 13 H 3.397367 4.212585 3.551920 2.739400 3.217711 14 H 3.875499 4.586339 4.393391 2.736170 2.677625 15 H 2.628456 3.698779 2.438219 2.137250 3.072078 16 H 3.225865 4.126901 3.554475 2.130926 2.502424 6 7 8 9 10 6 C 0.000000 7 C 2.525357 0.000000 8 H 2.886374 1.076759 0.000000 9 C 3.535662 1.315306 2.071833 0.000000 10 H 4.418757 2.090531 2.414562 1.073288 0.000000 11 H 3.820342 2.091651 3.041289 1.074665 1.825205 12 C 1.551189 1.509044 2.199160 2.504473 3.485332 13 H 2.155525 2.137000 2.509293 3.224470 4.121863 14 H 2.167922 2.136916 3.070155 2.634309 3.704121 15 H 1.086650 2.753190 2.687562 3.918560 4.635539 16 H 1.080231 2.728335 3.193451 3.425342 4.244163 11 12 13 14 15 11 H 0.000000 12 C 2.762176 0.000000 13 H 3.547206 1.084095 0.000000 14 H 2.446961 1.081951 1.747837 0.000000 15 H 4.446253 2.169260 2.491336 3.057877 0.000000 16 H 3.609249 2.150267 3.034084 2.496838 1.749509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934946 0.222924 -0.155136 2 1 0 3.850688 -0.257599 -0.442218 3 1 0 2.943077 1.297671 -0.144334 4 6 0 1.864311 -0.463948 0.165694 5 1 0 1.892667 -1.540327 0.145275 6 6 0 0.544621 0.144835 0.547819 7 6 0 -1.863527 0.461713 -0.143440 8 1 0 -1.898009 1.537227 -0.104837 9 6 0 -2.945485 -0.235008 0.128549 10 1 0 -3.870575 0.238319 0.397092 11 1 0 -2.956686 -1.308233 0.074048 12 6 0 -0.532326 -0.132305 -0.533646 13 1 0 -0.196563 0.297626 -1.470495 14 1 0 -0.631528 -1.199631 -0.680583 15 1 0 0.651247 1.217641 0.683930 16 1 0 0.200439 -0.271959 1.483084 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7420160 1.3757002 1.3590007 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5718428195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998702 -0.050926 0.000540 -0.001131 Ang= -5.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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) = -231.692375408 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001251631 -0.005384033 0.002298383 2 1 -0.000250435 -0.000352608 0.000043095 3 1 0.000097861 -0.000155914 -0.000048201 4 6 0.002060158 0.001675473 -0.002211843 5 1 0.000081464 0.000045344 0.000216779 6 6 -0.001606988 0.001172823 0.002825254 7 6 0.001222608 -0.000218004 0.002942587 8 1 -0.000774837 -0.000297323 -0.001200515 9 6 0.000721173 0.001062432 0.000525398 10 1 -0.000159160 0.000052418 -0.000577592 11 1 -0.000377654 -0.000059015 -0.000739672 12 6 -0.002121527 0.001367399 -0.000042867 13 1 -0.000126171 -0.000512550 0.000869946 14 1 0.001674769 0.000241768 -0.001160341 15 1 0.001288687 -0.000068241 -0.000319033 16 1 -0.000478318 0.001430031 -0.003421377 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384033 RMS 0.001462566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006389340 RMS 0.001163740 Search for a local minimum. Step number 18 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 17 18 DE= -7.45D-05 DEPred=-4.20D-04 R= 1.77D-01 Trust test= 1.77D-01 RLast= 2.97D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00236 0.01280 0.01638 0.01779 Eigenvalues --- 0.02678 0.02696 0.02787 0.02878 0.04515 Eigenvalues --- 0.04836 0.05094 0.06420 0.07597 0.09325 Eigenvalues --- 0.12325 0.14107 0.15928 0.15958 0.15980 Eigenvalues --- 0.16008 0.16123 0.16490 0.19020 0.21781 Eigenvalues --- 0.22030 0.22256 0.26081 0.27319 0.27993 Eigenvalues --- 0.31067 0.33594 0.36002 0.37183 0.37223 Eigenvalues --- 0.37235 0.37252 0.37290 0.37371 0.47864 Eigenvalues --- 0.58585 0.65493 RFO step: Lambda=-4.05304770D-05 EMin= 1.79332045D-03 Quartic linear search produced a step of -0.44534. Iteration 1 RMS(Cart)= 0.02186239 RMS(Int)= 0.00019104 Iteration 2 RMS(Cart)= 0.00030926 RMS(Int)= 0.00001797 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02818 0.00018 -0.00014 0.00032 0.00018 2.02836 R2 2.03114 -0.00011 -0.00015 -0.00011 -0.00026 2.03088 R3 2.47906 0.00639 0.00965 -0.00199 0.00766 2.48672 R4 2.03513 -0.00003 0.00028 -0.00038 -0.00010 2.03504 R5 2.83976 0.00403 0.01018 0.00125 0.01143 2.85120 R6 2.93132 0.00144 0.00086 0.00196 0.00282 2.93414 R7 2.05347 -0.00130 -0.00539 0.00101 -0.00438 2.04909 R8 2.04134 0.00374 0.00701 0.00274 0.00975 2.05109 R9 2.03478 0.00012 0.00120 -0.00079 0.00041 2.03519 R10 2.48557 0.00127 0.00101 0.00016 0.00117 2.48674 R11 2.85168 0.00022 -0.00134 0.00137 0.00003 2.85171 R12 2.02822 0.00009 0.00005 0.00006 0.00011 2.02833 R13 2.03082 0.00000 -0.00010 0.00025 0.00015 2.03098 R14 2.04864 0.00099 0.00353 -0.00151 0.00203 2.05067 R15 2.04459 0.00200 0.00558 -0.00125 0.00433 2.04892 A1 2.03076 -0.00035 0.00026 -0.00091 -0.00065 2.03012 A2 2.12625 0.00039 0.00066 0.00009 0.00075 2.12700 A3 2.12617 -0.00003 -0.00093 0.00082 -0.00011 2.12606 A4 2.09115 -0.00074 -0.00408 0.00188 -0.00220 2.08894 A5 2.17339 0.00148 0.00643 -0.00153 0.00490 2.17829 A6 2.01844 -0.00073 -0.00233 -0.00027 -0.00261 2.01584 A7 1.93911 0.00099 0.00460 -0.00221 0.00240 1.94150 A8 1.92371 -0.00054 -0.00393 0.00065 -0.00328 1.92043 A9 1.92161 -0.00013 -0.00372 0.00174 -0.00194 1.91967 A10 1.90905 -0.00022 -0.00155 0.00174 0.00018 1.90923 A11 1.88965 -0.00028 0.00451 -0.00279 0.00171 1.89137 A12 1.87941 0.00016 0.00003 0.00092 0.00097 1.88038 A13 2.08902 -0.00005 -0.00098 0.00034 -0.00069 2.08833 A14 2.01607 -0.00006 -0.00256 0.00245 -0.00016 2.01591 A15 2.17804 0.00012 0.00340 -0.00264 0.00070 2.17874 A16 2.12603 0.00019 0.00094 -0.00012 0.00077 2.12680 A17 2.12596 0.00004 0.00030 0.00023 0.00048 2.12643 A18 2.03099 -0.00020 -0.00115 0.00015 -0.00105 2.02994 A19 1.94104 0.00105 0.00649 -0.00401 0.00248 1.94352 A20 1.89295 -0.00046 -0.00321 0.00136 -0.00184 1.89110 A21 1.91196 -0.00043 -0.00215 0.00061 -0.00154 1.91043 A22 1.91831 -0.00023 0.00005 -0.00108 -0.00104 1.91727 A23 1.92043 -0.00030 -0.00222 0.00093 -0.00129 1.91914 A24 1.87785 0.00035 0.00084 0.00240 0.00325 1.88111 D1 0.00108 -0.00014 -0.00425 0.00145 -0.00280 -0.00171 D2 -3.11797 -0.00014 -0.00496 -0.00354 -0.00850 -3.12647 D3 -3.13993 0.00002 -0.00076 0.00035 -0.00041 -3.14034 D4 0.02421 0.00003 -0.00147 -0.00465 -0.00612 0.01808 D5 1.95148 0.00003 0.03194 0.01107 0.04301 1.99449 D6 -0.16757 0.00001 0.03350 0.00991 0.04340 -0.12417 D7 -2.23842 0.00023 0.03811 0.00730 0.04542 -2.19300 D8 -1.16841 0.00003 0.03128 0.00624 0.03751 -1.13090 D9 2.99571 0.00002 0.03285 0.00507 0.03791 3.03362 D10 0.92487 0.00024 0.03745 0.00246 0.03993 0.96480 D11 3.12794 0.00018 0.00114 0.00179 0.00291 3.13085 D12 -1.04381 0.00024 0.00312 -0.00116 0.00196 -1.04185 D13 1.00121 0.00015 0.00113 0.00284 0.00395 1.00516 D14 -1.02763 0.00000 -0.00184 0.00233 0.00049 -1.02714 D15 1.08381 0.00006 0.00014 -0.00062 -0.00047 1.08335 D16 3.12883 -0.00003 -0.00185 0.00338 0.00153 3.13036 D17 1.01577 -0.00009 -0.00011 0.00281 0.00271 1.01848 D18 3.12721 -0.00003 0.00188 -0.00014 0.00176 3.12896 D19 -1.11096 -0.00012 -0.00012 0.00386 0.00375 -1.10721 D20 -0.00724 -0.00004 0.00908 0.00102 0.01008 0.00284 D21 3.11173 0.00116 0.02096 0.01554 0.03648 -3.13497 D22 -3.13637 -0.00094 -0.01013 -0.01493 -0.02504 3.12177 D23 -0.01741 0.00026 0.00175 -0.00041 0.00136 -0.01605 D24 1.15859 -0.00050 -0.04731 0.00478 -0.04254 1.11605 D25 -0.93789 -0.00045 -0.04752 0.00638 -0.04114 -0.97903 D26 -3.00279 -0.00055 -0.04723 0.00352 -0.04371 -3.04650 D27 -1.99499 0.00037 -0.02885 0.02012 -0.00873 -2.00371 D28 2.19171 0.00042 -0.02905 0.02171 -0.00733 2.18439 D29 0.12681 0.00032 -0.02876 0.01886 -0.00990 0.11692 Item Value Threshold Converged? Maximum Force 0.006389 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.065709 0.001800 NO RMS Displacement 0.021802 0.001200 NO Predicted change in Energy=-1.617943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561737 -2.162013 -1.423531 2 1 0 -0.022004 -3.087974 -1.481748 3 1 0 -1.509447 -2.193924 -0.917768 4 6 0 -0.091005 -1.049463 -1.945332 5 1 0 0.862499 -1.056784 -2.445810 6 6 0 -0.783259 0.289838 -1.886187 7 6 0 -0.656154 2.649393 -0.985679 8 1 0 -1.619298 2.663457 -0.503980 9 6 0 -0.169566 3.758277 -1.500723 10 1 0 -0.705202 4.687250 -1.454115 11 1 0 0.784789 3.782980 -1.994360 12 6 0 0.026452 1.304417 -1.034243 13 1 0 0.125607 0.905019 -0.030132 14 1 0 1.022870 1.409837 -1.448512 15 1 0 -1.775718 0.176680 -1.464289 16 1 0 -0.893644 0.694967 -2.887066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073362 0.000000 3 H 1.074695 1.824798 0.000000 4 C 1.315915 2.091698 2.092284 0.000000 5 H 2.072446 2.416091 3.042059 1.076895 0.000000 6 C 2.504934 3.486071 2.763015 1.508788 2.198883 7 C 4.832210 5.793584 4.918377 3.862882 4.263102 8 H 5.024855 6.048664 4.876211 4.266023 4.875471 9 C 5.933767 6.847867 6.128932 4.828893 5.014295 10 H 6.850834 7.805232 6.948743 5.790372 6.036147 11 H 6.122249 6.937125 6.491992 4.911408 4.861395 12 C 3.537464 4.415395 3.822426 2.526783 2.875199 13 H 3.438123 4.251232 3.614518 2.744978 3.197996 14 H 3.907649 4.617703 4.436374 2.745124 2.665435 15 H 2.635317 3.705912 2.447314 2.138478 3.073273 16 H 3.227139 4.128597 3.550075 2.138721 2.519400 6 7 8 9 10 6 C 0.000000 7 C 2.528748 0.000000 8 H 2.871154 1.076977 0.000000 9 C 3.543342 1.315926 2.072161 0.000000 10 H 4.419278 2.091578 2.415381 1.073345 0.000000 11 H 3.830473 2.092553 3.042072 1.074747 1.824731 12 C 1.552679 1.509062 2.199241 2.505485 3.486426 13 H 2.156252 2.137069 2.522168 3.223483 4.125924 14 H 2.169806 2.137717 3.073232 2.634349 3.705091 15 H 1.084332 2.756229 2.670341 3.925415 4.635876 16 H 1.085391 2.737052 3.175000 3.439492 4.245844 11 12 13 14 15 11 H 0.000000 12 C 2.764087 0.000000 13 H 3.546178 1.085167 0.000000 14 H 2.446720 1.084242 1.752633 0.000000 15 H 4.454501 2.168997 2.490445 3.058271 0.000000 16 H 3.626278 2.156609 3.040570 2.500701 1.752418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955180 0.213559 -0.149515 2 1 0 3.870237 -0.283642 -0.409451 3 1 0 2.976142 1.287960 -0.163388 4 6 0 1.868213 -0.454987 0.171704 5 1 0 1.885914 -1.531729 0.175558 6 6 0 0.544264 0.174148 0.529179 7 6 0 -1.871017 0.454006 -0.165560 8 1 0 -1.894004 1.530592 -0.147894 9 6 0 -2.955132 -0.225467 0.142132 10 1 0 -3.872536 0.262723 0.410665 11 1 0 -2.969843 -1.300114 0.141722 12 6 0 -0.541870 -0.161639 -0.528351 13 1 0 -0.210813 0.216557 -1.490098 14 1 0 -0.643225 -1.237820 -0.612869 15 1 0 0.652752 1.250401 0.604595 16 1 0 0.207541 -0.192646 1.493624 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8888157 1.3648204 1.3477068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1329535058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.021708 -0.000171 0.000446 Ang= 2.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692529068 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086056 -0.000230560 0.000188000 2 1 -0.000004427 -0.000018221 0.000020321 3 1 0.000017132 -0.000029148 -0.000023336 4 6 -0.000184107 0.000037285 -0.000363474 5 1 0.000059276 0.000029025 0.000082308 6 6 0.000486804 0.000057478 0.000063756 7 6 -0.000281618 -0.000272368 -0.000208428 8 1 0.000110814 0.000011934 0.000207249 9 6 -0.000045797 0.000118103 -0.000603893 10 1 0.000083571 0.000075980 0.000149637 11 1 0.000069043 0.000052221 0.000275784 12 6 -0.000523084 0.000599865 0.000196048 13 1 0.000229686 -0.000322267 0.000153466 14 1 0.000304267 -0.000022612 -0.000119126 15 1 -0.000257936 -0.000091984 0.000080336 16 1 0.000022431 0.000005270 -0.000098650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603893 RMS 0.000220039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348419 RMS 0.000124933 Search for a local minimum. Step number 19 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 17 18 19 DE= -1.54D-04 DEPred=-1.62D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D+00 4.0844D-01 Trust test= 9.50D-01 RLast= 1.36D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00232 0.01292 0.01712 0.01767 Eigenvalues --- 0.02679 0.02700 0.02793 0.03423 0.04504 Eigenvalues --- 0.04843 0.05087 0.06425 0.07649 0.09347 Eigenvalues --- 0.12313 0.14107 0.15920 0.15963 0.15981 Eigenvalues --- 0.16009 0.16127 0.16479 0.19056 0.21750 Eigenvalues --- 0.22073 0.22265 0.26298 0.27237 0.27966 Eigenvalues --- 0.29967 0.33106 0.36020 0.37177 0.37222 Eigenvalues --- 0.37234 0.37248 0.37283 0.37347 0.47889 Eigenvalues --- 0.57789 0.64892 RFO step: Lambda=-1.24378370D-05 EMin= 1.79187048D-03 Quartic linear search produced a step of -0.03833. Iteration 1 RMS(Cart)= 0.00424225 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00001 -0.00001 0.00005 0.00004 2.02840 R2 2.03088 -0.00003 0.00001 -0.00008 -0.00007 2.03081 R3 2.48672 0.00033 -0.00029 0.00114 0.00085 2.48757 R4 2.03504 0.00001 0.00000 0.00007 0.00007 2.03511 R5 2.85120 0.00010 -0.00044 0.00124 0.00080 2.85199 R6 2.93414 0.00016 -0.00011 0.00063 0.00052 2.93466 R7 2.04909 0.00028 0.00017 0.00122 0.00139 2.05048 R8 2.05109 0.00009 -0.00037 0.00129 0.00091 2.05201 R9 2.03519 -0.00001 -0.00002 0.00002 0.00000 2.03519 R10 2.48674 0.00032 -0.00004 0.00066 0.00062 2.48736 R11 2.85171 0.00001 0.00000 -0.00033 -0.00033 2.85138 R12 2.02833 0.00003 0.00000 0.00008 0.00007 2.02840 R13 2.03098 -0.00006 -0.00001 -0.00012 -0.00013 2.03085 R14 2.05067 0.00028 -0.00008 0.00135 0.00128 2.05194 R15 2.04892 0.00032 -0.00017 0.00161 0.00144 2.05036 A1 2.03012 -0.00003 0.00002 -0.00024 -0.00021 2.02990 A2 2.12700 0.00001 -0.00003 0.00000 -0.00003 2.12697 A3 2.12606 0.00002 0.00000 0.00024 0.00024 2.12630 A4 2.08894 -0.00001 0.00008 -0.00023 -0.00015 2.08880 A5 2.17829 0.00004 -0.00019 0.00074 0.00055 2.17884 A6 2.01584 -0.00003 0.00010 -0.00056 -0.00047 2.01537 A7 1.94150 0.00035 -0.00009 0.00223 0.00214 1.94365 A8 1.92043 -0.00019 0.00013 -0.00116 -0.00104 1.91940 A9 1.91967 -0.00008 0.00007 -0.00043 -0.00036 1.91931 A10 1.90923 -0.00003 -0.00001 -0.00019 -0.00020 1.90903 A11 1.89137 -0.00011 -0.00007 0.00065 0.00059 1.89195 A12 1.88038 0.00005 -0.00004 -0.00118 -0.00121 1.87916 A13 2.08833 0.00006 0.00003 0.00024 0.00026 2.08860 A14 2.01591 -0.00001 0.00001 -0.00025 -0.00024 2.01567 A15 2.17874 -0.00004 -0.00003 0.00009 0.00007 2.17881 A16 2.12680 0.00004 -0.00003 0.00022 0.00018 2.12698 A17 2.12643 -0.00002 -0.00002 0.00002 -0.00001 2.12642 A18 2.02994 -0.00001 0.00004 -0.00021 -0.00018 2.02976 A19 1.94352 -0.00004 -0.00009 0.00070 0.00061 1.94413 A20 1.89110 -0.00009 0.00007 -0.00050 -0.00043 1.89067 A21 1.91043 -0.00003 0.00006 -0.00126 -0.00121 1.90922 A22 1.91727 0.00019 0.00004 0.00195 0.00199 1.91926 A23 1.91914 0.00003 0.00005 0.00030 0.00035 1.91948 A24 1.88111 -0.00007 -0.00012 -0.00127 -0.00139 1.87971 D1 -0.00171 -0.00002 0.00011 -0.00262 -0.00251 -0.00422 D2 -3.12647 0.00005 0.00033 0.00146 0.00179 -3.12468 D3 -3.14034 -0.00002 0.00002 -0.00209 -0.00207 3.14077 D4 0.01808 0.00005 0.00023 0.00200 0.00223 0.02032 D5 1.99449 -0.00001 -0.00165 0.00706 0.00541 1.99990 D6 -0.12417 -0.00008 -0.00166 0.00661 0.00495 -0.11923 D7 -2.19300 0.00003 -0.00174 0.00903 0.00729 -2.18571 D8 -1.13090 0.00006 -0.00144 0.01099 0.00955 -1.12135 D9 3.03362 -0.00001 -0.00145 0.01054 0.00908 3.04271 D10 0.96480 0.00009 -0.00153 0.01296 0.01143 0.97622 D11 3.13085 0.00000 -0.00011 0.00145 0.00134 3.13219 D12 -1.04185 0.00016 -0.00008 0.00397 0.00390 -1.03795 D13 1.00516 0.00001 -0.00015 0.00147 0.00132 1.00648 D14 -1.02714 -0.00003 -0.00002 0.00132 0.00130 -1.02584 D15 1.08335 0.00013 0.00002 0.00384 0.00386 1.08721 D16 3.13036 -0.00002 -0.00006 0.00134 0.00128 3.13163 D17 1.01848 -0.00004 -0.00010 0.00017 0.00007 1.01854 D18 3.12896 0.00011 -0.00007 0.00270 0.00263 3.13159 D19 -1.10721 -0.00003 -0.00014 0.00019 0.00005 -1.10717 D20 0.00284 0.00009 -0.00039 0.00188 0.00149 0.00434 D21 -3.13497 -0.00031 -0.00140 -0.00830 -0.00970 3.13851 D22 3.12177 0.00022 0.00096 0.00624 0.00720 3.12896 D23 -0.01605 -0.00018 -0.00005 -0.00394 -0.00400 -0.02005 D24 1.11605 0.00008 0.00163 0.00231 0.00394 1.11999 D25 -0.97903 0.00009 0.00158 0.00120 0.00277 -0.97626 D26 -3.04650 0.00004 0.00168 0.00138 0.00306 -3.04345 D27 -2.00371 -0.00004 0.00033 -0.00190 -0.00156 -2.00528 D28 2.18439 -0.00004 0.00028 -0.00301 -0.00273 2.18166 D29 0.11692 -0.00009 0.00038 -0.00282 -0.00244 0.11447 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.016050 0.001800 NO RMS Displacement 0.004241 0.001200 NO Predicted change in Energy=-6.474539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563983 -2.164773 -1.425174 2 1 0 -0.023724 -3.090560 -1.481632 3 1 0 -1.514324 -2.197735 -0.924523 4 6 0 -0.090728 -1.051216 -1.943668 5 1 0 0.866380 -1.057480 -2.437317 6 6 0 -0.782106 0.289040 -1.885142 7 6 0 -0.656909 2.650473 -0.987574 8 1 0 -1.617573 2.664384 -0.500939 9 6 0 -0.171709 3.760028 -1.503316 10 1 0 -0.705454 4.689848 -1.451339 11 1 0 0.784058 3.786477 -1.993979 12 6 0 0.027210 1.306446 -1.035692 13 1 0 0.130573 0.906852 -0.031354 14 1 0 1.023251 1.412191 -1.452770 15 1 0 -1.774819 0.175828 -1.461972 16 1 0 -0.894959 0.692151 -2.887085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074657 1.824663 0.000000 4 C 1.316365 2.092102 2.092795 0.000000 5 H 2.072793 2.416409 3.042447 1.076933 0.000000 6 C 2.506062 3.487070 2.764595 1.509210 2.198982 7 C 4.835982 5.796936 4.923846 3.864864 4.262755 8 H 5.028421 6.051570 4.881628 4.268302 4.875639 9 C 5.938287 6.852221 6.134539 4.832033 5.015813 10 H 6.856131 7.810277 6.954899 5.794833 6.039421 11 H 6.128469 6.943245 6.499007 4.916407 4.864899 12 C 3.542678 4.419855 3.829879 2.529209 2.873483 13 H 3.443839 4.255163 3.625176 2.745897 3.191970 14 H 3.913406 4.622960 4.444087 2.747782 2.663309 15 H 2.635506 3.706213 2.447552 2.138652 3.073806 16 H 3.226258 4.128347 3.547775 2.139194 2.523057 6 7 8 9 10 6 C 0.000000 7 C 2.529361 0.000000 8 H 2.873375 1.076978 0.000000 9 C 3.544875 1.316254 2.072612 0.000000 10 H 4.422802 2.092006 2.416138 1.073383 0.000000 11 H 3.833638 2.092783 3.042382 1.074681 1.824605 12 C 1.552956 1.508887 2.198924 2.505655 3.486685 13 H 2.156665 2.138854 2.522983 3.224695 4.126301 14 H 2.169730 2.138384 3.073747 2.634924 3.705599 15 H 1.085067 2.756563 2.672306 3.926597 4.638969 16 H 1.085874 2.738582 3.178925 3.442351 4.251924 11 12 13 14 15 11 H 0.000000 12 C 2.764360 0.000000 13 H 3.545586 1.085842 0.000000 14 H 2.446907 1.085005 1.752903 0.000000 15 H 4.457316 2.169636 2.492304 3.059065 0.000000 16 H 3.632023 2.157640 3.041876 2.501049 1.752624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958074 0.213345 -0.148458 2 1 0 3.872785 -0.285189 -0.407140 3 1 0 2.980691 1.287668 -0.162830 4 6 0 1.869633 -0.453880 0.172357 5 1 0 1.885540 -1.530693 0.174762 6 6 0 0.544803 0.176486 0.526163 7 6 0 -1.871922 0.453171 -0.167057 8 1 0 -1.894923 1.529887 -0.161097 9 6 0 -2.956826 -0.223400 0.145607 10 1 0 -3.875422 0.267259 0.405578 11 1 0 -2.973716 -1.297945 0.148198 12 6 0 -0.543834 -0.165960 -0.527058 13 1 0 -0.212425 0.203005 -1.493022 14 1 0 -0.645519 -1.243536 -0.602731 15 1 0 0.653467 1.253939 0.594404 16 1 0 0.209951 -0.182970 1.494558 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9149472 1.3629328 1.3456959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0551717411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002813 -0.000049 0.000062 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692532539 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043564 0.000269159 -0.000141386 2 1 0.000001367 0.000010738 -0.000024090 3 1 0.000002469 0.000018538 -0.000005680 4 6 -0.000013924 -0.000002406 0.000342689 5 1 -0.000032478 -0.000047279 -0.000066857 6 6 -0.000402885 -0.000090719 -0.000123211 7 6 -0.000032000 0.000068002 0.000050670 8 1 -0.000012938 0.000003756 -0.000067959 9 6 0.000135803 -0.000062462 0.000291297 10 1 -0.000069065 -0.000041237 -0.000097122 11 1 -0.000072808 -0.000057662 -0.000098825 12 6 0.000264766 -0.000125912 -0.000062946 13 1 0.000001605 0.000054563 -0.000185922 14 1 -0.000155593 0.000046816 0.000056505 15 1 0.000174548 -0.000011145 -0.000073434 16 1 0.000167568 -0.000032749 0.000206269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402885 RMS 0.000131163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336912 RMS 0.000087645 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -3.47D-06 DEPred=-6.47D-06 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D+00 8.0021D-02 Trust test= 5.36D-01 RLast= 2.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00225 0.01339 0.01638 0.01718 Eigenvalues --- 0.02678 0.02691 0.02788 0.04237 0.04689 Eigenvalues --- 0.04839 0.05080 0.06422 0.07910 0.09333 Eigenvalues --- 0.12287 0.14046 0.15918 0.15956 0.15977 Eigenvalues --- 0.16003 0.16127 0.16557 0.19668 0.21588 Eigenvalues --- 0.22118 0.22320 0.25655 0.27096 0.27954 Eigenvalues --- 0.31705 0.33634 0.35902 0.37152 0.37222 Eigenvalues --- 0.37233 0.37256 0.37271 0.37359 0.47836 Eigenvalues --- 0.59263 0.66278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.05823540D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68357 0.31643 Iteration 1 RMS(Cart)= 0.00161203 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 -0.00001 -0.00001 0.00002 0.00001 2.02841 R2 2.03081 -0.00001 0.00002 -0.00004 -0.00002 2.03079 R3 2.48757 -0.00034 -0.00027 -0.00012 -0.00039 2.48718 R4 2.03511 0.00000 -0.00002 -0.00001 -0.00003 2.03508 R5 2.85199 -0.00022 -0.00025 -0.00027 -0.00053 2.85147 R6 2.93466 -0.00011 -0.00017 0.00024 0.00007 2.93473 R7 2.05048 -0.00019 -0.00044 -0.00016 -0.00060 2.04988 R8 2.05201 -0.00022 -0.00029 -0.00024 -0.00053 2.05148 R9 2.03519 -0.00002 0.00000 -0.00007 -0.00007 2.03513 R10 2.48736 -0.00018 -0.00020 0.00010 -0.00010 2.48726 R11 2.85138 -0.00005 0.00010 -0.00009 0.00001 2.85140 R12 2.02840 -0.00001 -0.00002 0.00003 0.00001 2.02841 R13 2.03085 -0.00002 0.00004 -0.00008 -0.00004 2.03081 R14 2.05194 -0.00019 -0.00040 -0.00016 -0.00057 2.05138 R15 2.05036 -0.00016 -0.00046 -0.00008 -0.00054 2.04983 A1 2.02990 0.00002 0.00007 -0.00006 0.00001 2.02991 A2 2.12697 -0.00001 0.00001 0.00005 0.00006 2.12703 A3 2.12630 -0.00001 -0.00008 0.00001 -0.00007 2.12623 A4 2.08880 0.00002 0.00005 0.00002 0.00006 2.08886 A5 2.17884 -0.00011 -0.00017 -0.00012 -0.00029 2.17855 A6 2.01537 0.00009 0.00015 0.00012 0.00027 2.01564 A7 1.94365 -0.00009 -0.00068 0.00028 -0.00040 1.94325 A8 1.91940 -0.00002 0.00033 -0.00026 0.00007 1.91947 A9 1.91931 0.00007 0.00011 0.00002 0.00014 1.91945 A10 1.90903 0.00007 0.00006 0.00021 0.00027 1.90930 A11 1.89195 -0.00007 -0.00019 -0.00046 -0.00065 1.89130 A12 1.87916 0.00004 0.00038 0.00021 0.00060 1.87976 A13 2.08860 0.00003 -0.00008 0.00017 0.00009 2.08868 A14 2.01567 0.00007 0.00008 0.00011 0.00019 2.01585 A15 2.17881 -0.00010 -0.00002 -0.00027 -0.00029 2.17851 A16 2.12698 -0.00001 -0.00006 0.00009 0.00004 2.12702 A17 2.12642 -0.00003 0.00000 -0.00015 -0.00014 2.12628 A18 2.02976 0.00004 0.00006 0.00005 0.00011 2.02988 A19 1.94413 -0.00010 -0.00019 -0.00036 -0.00056 1.94357 A20 1.89067 0.00002 0.00014 -0.00006 0.00008 1.89075 A21 1.90922 0.00006 0.00038 -0.00007 0.00031 1.90953 A22 1.91926 0.00002 -0.00063 0.00062 -0.00001 1.91926 A23 1.91948 0.00001 -0.00011 0.00001 -0.00010 1.91939 A24 1.87971 -0.00001 0.00044 -0.00014 0.00030 1.88002 D1 -0.00422 0.00002 0.00080 0.00036 0.00115 -0.00307 D2 -3.12468 -0.00005 -0.00057 -0.00089 -0.00145 -3.12613 D3 3.14077 0.00003 0.00066 0.00088 0.00154 -3.14088 D4 0.02032 -0.00003 -0.00071 -0.00036 -0.00107 0.01925 D5 1.99990 0.00007 -0.00171 0.00267 0.00096 2.00086 D6 -0.11923 0.00004 -0.00156 0.00240 0.00084 -0.11839 D7 -2.18571 -0.00003 -0.00231 0.00228 -0.00002 -2.18573 D8 -1.12135 0.00001 -0.00302 0.00148 -0.00155 -1.12290 D9 3.04271 -0.00002 -0.00287 0.00121 -0.00167 3.04104 D10 0.97622 -0.00009 -0.00362 0.00109 -0.00253 0.97370 D11 3.13219 0.00004 -0.00042 0.00155 0.00113 3.13332 D12 -1.03795 0.00002 -0.00123 0.00206 0.00082 -1.03713 D13 1.00648 0.00005 -0.00042 0.00182 0.00140 1.00788 D14 -1.02584 0.00001 -0.00041 0.00155 0.00113 -1.02471 D15 1.08721 -0.00001 -0.00122 0.00205 0.00083 1.08804 D16 3.13163 0.00002 -0.00040 0.00181 0.00141 3.13304 D17 1.01854 0.00005 -0.00002 0.00165 0.00163 1.02018 D18 3.13159 0.00003 -0.00083 0.00216 0.00133 3.13292 D19 -1.10717 0.00006 -0.00001 0.00192 0.00191 -1.10526 D20 0.00434 -0.00008 -0.00047 -0.00099 -0.00146 0.00287 D21 3.13851 0.00014 0.00307 -0.00067 0.00240 3.14091 D22 3.12896 -0.00013 -0.00228 -0.00052 -0.00280 3.12616 D23 -0.02005 0.00009 0.00126 -0.00021 0.00106 -0.01899 D24 1.11999 -0.00004 -0.00125 0.00157 0.00033 1.12032 D25 -0.97626 -0.00001 -0.00088 0.00147 0.00060 -0.97567 D26 -3.04345 -0.00002 -0.00097 0.00125 0.00029 -3.04316 D27 -2.00528 0.00001 0.00049 0.00112 0.00162 -2.00366 D28 2.18166 0.00004 0.00086 0.00102 0.00189 2.18355 D29 0.11447 0.00003 0.00077 0.00080 0.00158 0.11605 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004621 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-1.468176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564786 -2.164008 -1.425425 2 1 0 -0.025565 -3.090376 -1.482363 3 1 0 -1.515467 -2.196298 -0.925399 4 6 0 -0.090240 -1.050765 -1.942893 5 1 0 0.866501 -1.057877 -2.437208 6 6 0 -0.781217 0.289409 -1.884938 7 6 0 -0.656539 2.649972 -0.986250 8 1 0 -1.617010 2.663455 -0.499301 9 6 0 -0.172458 3.759393 -1.503200 10 1 0 -0.707526 4.688560 -1.453113 11 1 0 0.782148 3.785556 -1.996083 12 6 0 0.028267 1.306308 -1.034970 13 1 0 0.131645 0.906356 -0.031101 14 1 0 1.023927 1.412800 -1.452031 15 1 0 -1.773983 0.176559 -1.462607 16 1 0 -0.892514 0.692914 -2.886593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073387 0.000000 3 H 1.074646 1.824663 0.000000 4 C 1.316160 2.091957 2.092562 0.000000 5 H 2.072635 2.416312 3.042260 1.076918 0.000000 6 C 2.505444 3.486550 2.763798 1.508932 2.198899 7 C 4.834842 5.796193 4.922173 3.864106 4.262988 8 H 5.026856 6.050263 4.879454 4.267366 4.875615 9 C 5.936889 6.851376 6.132518 4.830912 5.015765 10 H 6.854110 7.808827 6.952159 5.793166 6.038836 11 H 6.126760 6.942244 6.496766 4.914661 4.864210 12 C 3.542212 4.419717 3.829278 2.528669 2.873722 13 H 3.443297 4.254967 3.624804 2.744906 3.191798 14 H 3.913857 4.623954 4.444261 2.747994 2.664508 15 H 2.634728 3.705432 2.446604 2.138221 3.073408 16 H 3.225589 4.127560 3.547098 2.138839 2.522172 6 7 8 9 10 6 C 0.000000 7 C 2.528920 0.000000 8 H 2.873088 1.076943 0.000000 9 C 3.543599 1.316201 2.072588 0.000000 10 H 4.420908 2.091985 2.416189 1.073386 0.000000 11 H 3.831384 2.092638 3.042273 1.074659 1.824654 12 C 1.552995 1.508895 2.199028 2.505425 3.486526 13 H 2.156537 2.138631 2.522777 3.224806 4.126911 14 H 2.169783 2.138109 3.073496 2.634474 3.705203 15 H 1.084751 2.755607 2.671563 3.924695 4.636332 16 H 1.085595 2.738076 3.179165 3.440283 4.249031 11 12 13 14 15 11 H 0.000000 12 C 2.763827 0.000000 13 H 3.545998 1.085542 0.000000 14 H 2.446307 1.084721 1.752626 0.000000 15 H 4.454578 2.169634 2.492635 3.058874 0.000000 16 H 3.627938 2.156988 3.041101 2.499790 1.752526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957385 0.214212 -0.147399 2 1 0 3.872743 -0.283301 -0.405780 3 1 0 2.979328 1.288561 -0.159904 4 6 0 1.869209 -0.454075 0.171257 5 1 0 1.886065 -1.530859 0.173247 6 6 0 0.544475 0.175244 0.526096 7 6 0 -1.871489 0.453511 -0.167537 8 1 0 -1.894139 1.530195 -0.160858 9 6 0 -2.956107 -0.222988 0.146050 10 1 0 -3.873910 0.267677 0.408809 11 1 0 -2.972490 -1.297515 0.150009 12 6 0 -0.543728 -0.166072 -0.527997 13 1 0 -0.211995 0.203684 -1.493210 14 1 0 -0.646102 -1.243233 -0.604571 15 1 0 0.652785 1.252293 0.596241 16 1 0 0.209239 -0.186487 1.493197 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9102746 1.3635423 1.3463102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0838744995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000522 0.000008 -0.000011 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692534235 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009830 0.000011165 -0.000027605 2 1 0.000005373 0.000012995 0.000001189 3 1 0.000002451 0.000009308 0.000018993 4 6 -0.000035780 0.000008708 0.000010696 5 1 0.000018353 -0.000015027 0.000012058 6 6 -0.000022392 0.000018368 0.000011072 7 6 -0.000004833 0.000046029 0.000026531 8 1 -0.000009123 0.000004699 -0.000014016 9 6 -0.000005093 -0.000055826 0.000020454 10 1 -0.000005215 -0.000012443 0.000006221 11 1 -0.000007338 -0.000013728 -0.000008217 12 6 -0.000045032 0.000003714 -0.000049345 13 1 0.000042745 -0.000032058 -0.000002346 14 1 0.000014130 0.000024816 -0.000023927 15 1 -0.000014486 -0.000000775 -0.000000336 16 1 0.000076070 -0.000009945 0.000018578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076070 RMS 0.000023796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082854 RMS 0.000021449 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -1.70D-06 DEPred=-1.47D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-03 DXNew= 5.0454D+00 2.4318D-02 Trust test= 1.16D+00 RLast= 8.11D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00179 0.00218 0.01104 0.01430 0.01722 Eigenvalues --- 0.02673 0.02700 0.02825 0.04291 0.04662 Eigenvalues --- 0.04839 0.05085 0.06410 0.07923 0.09304 Eigenvalues --- 0.12296 0.14230 0.15914 0.15962 0.15988 Eigenvalues --- 0.16008 0.16129 0.16497 0.19768 0.21435 Eigenvalues --- 0.22017 0.22177 0.25005 0.27082 0.28010 Eigenvalues --- 0.32061 0.33687 0.36204 0.37187 0.37222 Eigenvalues --- 0.37233 0.37246 0.37269 0.37347 0.47689 Eigenvalues --- 0.57919 0.67034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.05255305D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30442 -0.25444 -0.04998 Iteration 1 RMS(Cart)= 0.00220664 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R2 2.03079 0.00001 -0.00001 0.00001 0.00000 2.03079 R3 2.48718 -0.00003 -0.00008 -0.00004 -0.00011 2.48707 R4 2.03508 0.00001 -0.00001 0.00003 0.00002 2.03510 R5 2.85147 -0.00003 -0.00012 -0.00009 -0.00021 2.85126 R6 2.93473 -0.00006 0.00005 0.00007 0.00011 2.93485 R7 2.04988 0.00001 -0.00011 0.00007 -0.00004 2.04984 R8 2.05148 -0.00003 -0.00012 -0.00004 -0.00015 2.05133 R9 2.03513 0.00000 -0.00002 -0.00002 -0.00004 2.03509 R10 2.48726 -0.00008 0.00000 -0.00013 -0.00013 2.48713 R11 2.85140 -0.00001 -0.00001 0.00000 -0.00002 2.85138 R12 2.02841 -0.00001 0.00001 -0.00002 -0.00001 2.02839 R13 2.03081 0.00000 -0.00002 -0.00001 -0.00002 2.03079 R14 2.05138 0.00001 -0.00011 0.00004 -0.00007 2.05131 R15 2.04983 0.00002 -0.00009 0.00011 0.00002 2.04984 A1 2.02991 0.00001 -0.00001 0.00002 0.00001 2.02992 A2 2.12703 -0.00001 0.00002 -0.00003 -0.00001 2.12702 A3 2.12623 0.00000 -0.00001 0.00001 0.00000 2.12624 A4 2.08886 0.00000 0.00001 -0.00004 -0.00003 2.08883 A5 2.17855 -0.00003 -0.00006 -0.00015 -0.00021 2.17834 A6 2.01564 0.00004 0.00006 0.00018 0.00024 2.01588 A7 1.94325 0.00001 -0.00001 0.00004 0.00002 1.94327 A8 1.91947 -0.00002 -0.00003 0.00000 -0.00003 1.91943 A9 1.91945 0.00001 0.00002 -0.00010 -0.00007 1.91937 A10 1.90930 0.00001 0.00007 -0.00004 0.00003 1.90933 A11 1.89130 -0.00003 -0.00017 -0.00018 -0.00035 1.89095 A12 1.87976 0.00002 0.00012 0.00029 0.00041 1.88017 A13 2.08868 0.00001 0.00004 0.00004 0.00008 2.08877 A14 2.01585 0.00003 0.00004 0.00015 0.00019 2.01605 A15 2.17851 -0.00004 -0.00009 -0.00020 -0.00029 2.17823 A16 2.12702 -0.00001 0.00002 -0.00003 -0.00001 2.12701 A17 2.12628 -0.00001 -0.00004 -0.00006 -0.00010 2.12618 A18 2.02988 0.00002 0.00003 0.00009 0.00012 2.03000 A19 1.94357 -0.00002 -0.00014 -0.00020 -0.00033 1.94324 A20 1.89075 0.00000 0.00000 0.00008 0.00008 1.89082 A21 1.90953 0.00000 0.00003 -0.00007 -0.00004 1.90949 A22 1.91926 0.00001 0.00010 0.00013 0.00023 1.91948 A23 1.91939 0.00001 -0.00001 0.00006 0.00005 1.91944 A24 1.88002 -0.00001 0.00002 0.00001 0.00003 1.88005 D1 -0.00307 0.00000 0.00023 -0.00027 -0.00004 -0.00312 D2 -3.12613 0.00001 -0.00035 0.00093 0.00058 -3.12556 D3 -3.14088 -0.00002 0.00036 -0.00143 -0.00106 3.14124 D4 0.01925 -0.00001 -0.00021 -0.00023 -0.00044 0.01880 D5 2.00086 0.00001 0.00056 -0.00045 0.00012 2.00097 D6 -0.11839 0.00000 0.00050 -0.00042 0.00008 -0.11831 D7 -2.18573 -0.00002 0.00036 -0.00072 -0.00036 -2.18609 D8 -1.12290 0.00001 0.00001 0.00071 0.00071 -1.12218 D9 3.04104 0.00001 -0.00005 0.00073 0.00068 3.04172 D10 0.97370 -0.00001 -0.00020 0.00044 0.00024 0.97394 D11 3.13332 0.00003 0.00041 0.00201 0.00242 3.13573 D12 -1.03713 0.00003 0.00045 0.00209 0.00254 -1.03459 D13 1.00788 0.00003 0.00049 0.00210 0.00260 1.01048 D14 -1.02471 0.00002 0.00041 0.00200 0.00241 -1.02230 D15 1.08804 0.00002 0.00045 0.00209 0.00253 1.09057 D16 3.13304 0.00001 0.00049 0.00210 0.00259 3.13563 D17 1.02018 0.00003 0.00050 0.00222 0.00272 1.02290 D18 3.13292 0.00004 0.00054 0.00231 0.00285 3.13576 D19 -1.10526 0.00003 0.00058 0.00232 0.00290 -1.10236 D20 0.00287 0.00001 -0.00037 0.00057 0.00020 0.00307 D21 3.14091 0.00002 0.00025 0.00060 0.00085 -3.14143 D22 3.12616 0.00000 -0.00049 -0.00024 -0.00073 3.12543 D23 -0.01899 0.00001 0.00012 -0.00021 -0.00008 -0.01907 D24 1.12032 0.00000 0.00030 0.00124 0.00154 1.12186 D25 -0.97567 0.00000 0.00032 0.00119 0.00151 -0.97416 D26 -3.04316 0.00000 0.00024 0.00106 0.00130 -3.04186 D27 -2.00366 0.00001 0.00041 0.00202 0.00244 -2.00122 D28 2.18355 0.00001 0.00044 0.00197 0.00241 2.18595 D29 0.11605 0.00001 0.00036 0.00184 0.00220 0.11825 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006159 0.001800 NO RMS Displacement 0.002207 0.001200 NO Predicted change in Energy=-3.802053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566341 -2.163398 -1.425563 2 1 0 -0.027774 -3.090221 -1.481184 3 1 0 -1.517489 -2.194503 -0.926344 4 6 0 -0.090020 -1.050816 -1.942670 5 1 0 0.867593 -1.058945 -2.435303 6 6 0 -0.779861 0.289860 -1.885700 7 6 0 -0.656219 2.649369 -0.984797 8 1 0 -1.615837 2.662176 -0.496194 9 6 0 -0.174114 3.758846 -1.503301 10 1 0 -0.709907 4.687561 -1.452755 11 1 0 0.779274 3.785314 -1.998493 12 6 0 0.029582 1.306277 -1.035006 13 1 0 0.133794 0.905321 -0.031662 14 1 0 1.024924 1.413810 -1.452584 15 1 0 -1.773167 0.177895 -1.464461 16 1 0 -0.889255 0.693410 -2.887460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073383 0.000000 3 H 1.074648 1.824667 0.000000 4 C 1.316100 2.091894 2.092512 0.000000 5 H 2.072573 2.416218 3.042214 1.076930 0.000000 6 C 2.505153 3.486290 2.763426 1.508820 2.198965 7 C 4.833744 5.795191 4.920193 3.863867 4.263516 8 H 5.025070 6.048324 4.876683 4.266933 4.875891 9 C 5.935727 6.850666 6.130245 4.830420 5.016462 10 H 6.852517 7.807690 6.949252 5.792516 6.039557 11 H 6.125855 6.942040 6.494831 4.913953 4.864715 12 C 3.542076 4.419453 3.828929 2.528645 2.873565 13 H 3.442410 4.253420 3.624376 2.743814 3.189717 14 H 3.915262 4.625505 4.445303 2.749121 2.665523 15 H 2.634311 3.705032 2.446061 2.138082 3.073422 16 H 3.225332 4.127423 3.546928 2.138627 2.522243 6 7 8 9 10 6 C 0.000000 7 C 2.528675 0.000000 8 H 2.873581 1.076923 0.000000 9 C 3.542177 1.316135 2.072562 0.000000 10 H 4.419514 2.091911 2.416175 1.073378 0.000000 11 H 3.829075 2.092508 3.042186 1.074646 1.824703 12 C 1.553055 1.508887 2.199132 2.505172 3.486322 13 H 2.156621 2.138759 2.522606 3.225389 4.127551 14 H 2.169816 2.138147 3.073551 2.634285 3.705008 15 H 1.084729 2.754239 2.670945 3.921949 4.633330 16 H 1.085515 2.738651 3.181527 3.438636 4.247798 11 12 13 14 15 11 H 0.000000 12 C 2.763325 0.000000 13 H 3.546749 1.085507 0.000000 14 H 2.445892 1.084731 1.752624 0.000000 15 H 4.451248 2.169696 2.493705 3.058911 0.000000 16 H 3.624102 2.156722 3.040907 2.498385 1.752707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956786 0.215916 -0.146272 2 1 0 3.872548 -0.279947 -0.406369 3 1 0 2.977540 1.290319 -0.156101 4 6 0 1.869264 -0.454343 0.170221 5 1 0 1.887077 -1.531125 0.168581 6 6 0 0.544043 0.172872 0.526490 7 6 0 -1.871041 0.454003 -0.168155 8 1 0 -1.893213 1.530678 -0.161706 9 6 0 -2.955509 -0.222010 0.146721 10 1 0 -3.872894 0.269046 0.410178 11 1 0 -2.971948 -1.296519 0.151638 12 6 0 -0.543754 -0.166505 -0.528736 13 1 0 -0.211076 0.203797 -1.493375 14 1 0 -0.647060 -1.243516 -0.606303 15 1 0 0.651487 1.249789 0.599577 16 1 0 0.208796 -0.192122 1.492270 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9014441 1.3639771 1.3467702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0978663027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000760 0.000009 -0.000018 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692534765 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009607 -0.000059922 0.000063767 2 1 -0.000006709 0.000000810 -0.000015230 3 1 -0.000015747 -0.000002326 -0.000019597 4 6 0.000019554 0.000019531 0.000027988 5 1 -0.000007741 -0.000007801 -0.000018383 6 6 0.000061568 0.000054975 0.000039171 7 6 0.000000895 -0.000019999 -0.000000448 8 1 -0.000000808 -0.000000502 0.000018621 9 6 -0.000016289 0.000013913 -0.000032127 10 1 0.000007749 0.000002002 0.000011891 11 1 0.000012902 0.000008948 0.000011682 12 6 -0.000082792 -0.000025300 -0.000048312 13 1 0.000032135 -0.000026659 0.000020581 14 1 0.000006163 0.000021668 -0.000017839 15 1 -0.000027999 0.000009717 -0.000018011 16 1 0.000007513 0.000010945 -0.000023755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082792 RMS 0.000027617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067959 RMS 0.000017775 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -5.30D-07 DEPred=-3.80D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 9.48D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00177 0.00207 0.00432 0.01494 0.01801 Eigenvalues --- 0.02694 0.02777 0.03195 0.04301 0.04828 Eigenvalues --- 0.05007 0.05083 0.06454 0.07837 0.09349 Eigenvalues --- 0.12305 0.14409 0.15936 0.15981 0.15989 Eigenvalues --- 0.16024 0.16163 0.16475 0.19547 0.21798 Eigenvalues --- 0.22131 0.22660 0.26265 0.27145 0.28159 Eigenvalues --- 0.32074 0.34365 0.36385 0.37222 0.37229 Eigenvalues --- 0.37247 0.37264 0.37356 0.37403 0.47200 Eigenvalues --- 0.59592 0.68323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-7.41524681D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31979 0.25884 -0.36584 -0.21280 Iteration 1 RMS(Cart)= 0.00296090 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00000 0.00001 -0.00003 -0.00001 2.02839 R2 2.03079 0.00000 -0.00003 0.00003 0.00001 2.03080 R3 2.48707 0.00007 -0.00008 0.00013 0.00006 2.48713 R4 2.03510 0.00000 0.00001 0.00001 0.00002 2.03512 R5 2.85126 0.00004 -0.00020 0.00019 -0.00002 2.85124 R6 2.93485 -0.00006 0.00019 -0.00018 0.00001 2.93486 R7 2.04984 0.00002 -0.00006 0.00004 -0.00002 2.04982 R8 2.05133 0.00003 -0.00016 0.00018 0.00002 2.05134 R9 2.03509 0.00001 -0.00005 0.00003 -0.00002 2.03507 R10 2.48713 0.00003 0.00003 -0.00006 -0.00002 2.48711 R11 2.85138 0.00000 -0.00007 0.00000 -0.00007 2.85131 R12 2.02839 0.00000 0.00001 -0.00003 -0.00001 2.02838 R13 2.03079 0.00001 -0.00006 0.00005 -0.00001 2.03078 R14 2.05131 0.00003 -0.00008 0.00012 0.00004 2.05136 R15 2.04984 0.00001 0.00000 0.00003 0.00004 2.04988 A1 2.02992 0.00000 -0.00004 0.00008 0.00005 2.02997 A2 2.12702 0.00000 0.00003 -0.00006 -0.00004 2.12699 A3 2.12624 0.00000 0.00001 -0.00002 -0.00001 2.12623 A4 2.08883 -0.00001 0.00000 -0.00007 -0.00007 2.08875 A5 2.17834 0.00002 -0.00012 0.00004 -0.00008 2.17826 A6 2.01588 0.00000 0.00013 0.00004 0.00017 2.01604 A7 1.94327 0.00000 0.00023 -0.00012 0.00011 1.94338 A8 1.91943 -0.00001 -0.00019 0.00000 -0.00019 1.91924 A9 1.91937 0.00002 -0.00002 0.00019 0.00017 1.91954 A10 1.90933 0.00001 0.00012 -0.00002 0.00011 1.90944 A11 1.89095 -0.00001 -0.00036 0.00002 -0.00034 1.89061 A12 1.88017 -0.00001 0.00022 -0.00006 0.00015 1.88033 A13 2.08877 -0.00001 0.00013 -0.00005 0.00008 2.08885 A14 2.01605 -0.00001 0.00012 -0.00004 0.00007 2.01612 A15 2.17823 0.00002 -0.00025 0.00010 -0.00015 2.17807 A16 2.12701 0.00000 0.00006 -0.00007 -0.00001 2.12700 A17 2.12618 0.00001 -0.00012 0.00006 -0.00006 2.12612 A18 2.03000 0.00000 0.00007 0.00000 0.00007 2.03006 A19 1.94324 0.00003 -0.00030 0.00015 -0.00015 1.94309 A20 1.89082 -0.00001 -0.00002 0.00011 0.00009 1.89091 A21 1.90949 -0.00001 -0.00009 0.00003 -0.00006 1.90944 A22 1.91948 -0.00001 0.00049 -0.00022 0.00027 1.91975 A23 1.91944 -0.00001 0.00003 -0.00004 -0.00001 1.91943 A24 1.88005 0.00000 -0.00011 -0.00004 -0.00015 1.87990 D1 -0.00312 -0.00001 0.00012 -0.00015 -0.00003 -0.00315 D2 -3.12556 -0.00002 -0.00028 -0.00070 -0.00097 -3.12653 D3 3.14124 0.00003 0.00011 0.00070 0.00081 -3.14113 D4 0.01880 0.00002 -0.00029 0.00016 -0.00013 0.01868 D5 2.00097 0.00001 0.00174 -0.00060 0.00115 2.00212 D6 -0.11831 0.00000 0.00156 -0.00049 0.00107 -0.11724 D7 -2.18609 0.00001 0.00142 -0.00053 0.00090 -2.18520 D8 -1.12218 -0.00001 0.00137 -0.00112 0.00024 -1.12194 D9 3.04172 -0.00001 0.00119 -0.00102 0.00017 3.04189 D10 0.97394 0.00000 0.00105 -0.00105 -0.00001 0.97393 D11 3.13573 0.00003 0.00171 0.00218 0.00389 3.13962 D12 -1.03459 0.00003 0.00212 0.00208 0.00420 -1.03039 D13 1.01048 0.00002 0.00192 0.00211 0.00403 1.01451 D14 -1.02230 0.00002 0.00170 0.00209 0.00379 -1.01850 D15 1.09057 0.00002 0.00211 0.00198 0.00410 1.09467 D16 3.13563 0.00001 0.00192 0.00202 0.00394 3.13957 D17 1.02290 0.00001 0.00183 0.00201 0.00384 1.02674 D18 3.13576 0.00002 0.00224 0.00191 0.00414 3.13991 D19 -1.10236 0.00001 0.00204 0.00194 0.00398 -1.09837 D20 0.00307 0.00001 -0.00046 0.00049 0.00003 0.00310 D21 -3.14143 -0.00002 -0.00041 0.00013 -0.00027 3.14148 D22 3.12543 0.00002 -0.00032 0.00036 0.00004 3.12547 D23 -0.01907 -0.00001 -0.00026 0.00000 -0.00026 -0.01933 D24 1.12186 0.00000 0.00152 -0.00007 0.00145 1.12331 D25 -0.97416 0.00000 0.00142 -0.00016 0.00125 -0.97290 D26 -3.04186 0.00001 0.00123 0.00005 0.00128 -3.04058 D27 -2.00122 -0.00001 0.00138 0.00006 0.00144 -1.99978 D28 2.18595 -0.00001 0.00128 -0.00004 0.00124 2.18720 D29 0.11825 0.00000 0.00110 0.00017 0.00127 0.11952 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007500 0.001800 NO RMS Displacement 0.002961 0.001200 NO Predicted change in Energy=-3.940024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568396 -2.163128 -1.424958 2 1 0 -0.031199 -3.090795 -1.479625 3 1 0 -1.520741 -2.192803 -0.927933 4 6 0 -0.089453 -1.051348 -1.941443 5 1 0 0.868966 -1.061144 -2.432502 6 6 0 -0.777879 0.290139 -1.886722 7 6 0 -0.655984 2.648763 -0.983690 8 1 0 -1.614453 2.660286 -0.492826 9 6 0 -0.176364 3.758890 -1.503074 10 1 0 -0.713090 4.686976 -1.451045 11 1 0 0.775946 3.786545 -2.000262 12 6 0 0.031394 1.306596 -1.035902 13 1 0 0.137498 0.904669 -0.033119 14 1 0 1.026102 1.415728 -1.454623 15 1 0 -1.771879 0.179466 -1.466814 16 1 0 -0.885286 0.693115 -2.888938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.074652 1.824689 0.000000 4 C 1.316130 2.091892 2.092537 0.000000 5 H 2.072564 2.416144 3.042216 1.076941 0.000000 6 C 2.505120 3.486255 2.763353 1.508811 2.199077 7 C 4.832876 5.794725 4.918504 3.863816 4.264732 8 H 5.022791 6.046106 4.873456 4.266186 4.876346 9 C 5.935494 6.851263 6.128686 4.830953 5.018892 10 H 6.851682 7.807658 6.946748 5.792907 6.042106 11 H 6.126732 6.944088 6.494403 4.915037 4.867810 12 C 3.542612 4.420165 3.829696 2.528736 2.873710 13 H 3.441929 4.252595 3.625573 2.742117 3.186927 14 H 3.918101 4.628959 4.448068 2.750986 2.667552 15 H 2.633984 3.704691 2.445633 2.137928 3.073391 16 H 3.225179 4.127178 3.546529 2.138749 2.522530 6 7 8 9 10 6 C 0.000000 7 C 2.528524 0.000000 8 H 2.874091 1.076914 0.000000 9 C 3.541361 1.316122 2.072591 0.000000 10 H 4.418845 2.091888 2.416219 1.073371 0.000000 11 H 3.827809 2.092460 3.042175 1.074642 1.824731 12 C 1.553062 1.508850 2.199141 2.505027 3.486197 13 H 2.156711 2.138939 2.522470 3.225811 4.127937 14 H 2.169795 2.138122 3.073518 2.634138 3.704844 15 H 1.084716 2.752465 2.669814 3.919089 4.630220 16 H 1.085524 2.739911 3.184777 3.438338 4.248307 11 12 13 14 15 11 H 0.000000 12 C 2.763059 0.000000 13 H 3.547179 1.085530 0.000000 14 H 2.445624 1.084749 1.752562 0.000000 15 H 4.448258 2.169770 2.495420 3.058953 0.000000 16 H 3.621981 2.156480 3.040813 2.496565 1.752804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956512 0.218104 -0.145504 2 1 0 3.873107 -0.275975 -0.406032 3 1 0 2.975985 1.292558 -0.152321 4 6 0 1.869690 -0.454341 0.168876 5 1 0 1.889069 -1.531100 0.164938 6 6 0 0.543744 0.170412 0.526735 7 6 0 -1.870531 0.454297 -0.169052 8 1 0 -1.891619 1.530996 -0.164800 9 6 0 -2.955532 -0.220062 0.147477 10 1 0 -3.872385 0.272385 0.410157 11 1 0 -2.972979 -1.294540 0.154317 12 6 0 -0.544044 -0.168369 -0.528701 13 1 0 -0.210373 0.200388 -1.493615 14 1 0 -0.648831 -1.245326 -0.605281 15 1 0 0.649974 1.247299 0.601833 16 1 0 0.209020 -0.196936 1.491814 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9002723 1.3640585 1.3468465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1000644240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000213 0.000001 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692535159 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001714 -0.000034122 0.000003987 2 1 0.000007118 0.000001532 0.000015504 3 1 -0.000001034 0.000000122 0.000001153 4 6 -0.000006587 -0.000025851 -0.000048853 5 1 -0.000000339 0.000008150 0.000010385 6 6 0.000106499 0.000064965 0.000072753 7 6 0.000025597 -0.000016710 0.000010614 8 1 -0.000006636 -0.000003723 0.000009753 9 6 -0.000013932 0.000033762 -0.000010510 10 1 0.000006645 0.000008253 0.000002033 11 1 0.000009340 0.000014213 -0.000000500 12 6 -0.000056068 -0.000073452 -0.000027521 13 1 -0.000007086 0.000005252 0.000017216 14 1 -0.000003432 0.000012688 -0.000018036 15 1 -0.000034209 0.000025066 -0.000015023 16 1 -0.000024161 -0.000020144 -0.000022955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106499 RMS 0.000029709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054212 RMS 0.000018661 Search for a local minimum. Step number 23 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 17 18 19 20 21 22 23 DE= -3.94D-07 DEPred=-3.94D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.26D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00182 0.00214 0.00332 0.01605 0.01801 Eigenvalues --- 0.02708 0.02822 0.03487 0.04250 0.04762 Eigenvalues --- 0.04880 0.05095 0.06492 0.08010 0.09443 Eigenvalues --- 0.12361 0.14560 0.15930 0.15967 0.15994 Eigenvalues --- 0.16047 0.16192 0.16551 0.19839 0.21873 Eigenvalues --- 0.22171 0.22868 0.26559 0.27922 0.28528 Eigenvalues --- 0.31846 0.34058 0.36707 0.37223 0.37228 Eigenvalues --- 0.37255 0.37265 0.37376 0.37694 0.46892 Eigenvalues --- 0.59959 0.66419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.87822680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19698 -0.05045 -0.37053 0.18775 0.03626 Iteration 1 RMS(Cart)= 0.00130081 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00000 -0.00001 0.00000 0.00000 2.02838 R2 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 R3 2.48713 0.00003 0.00005 -0.00002 0.00003 2.48716 R4 2.03512 -0.00001 0.00001 -0.00002 -0.00001 2.03512 R5 2.85124 0.00004 0.00005 0.00004 0.00009 2.85133 R6 2.93486 -0.00005 -0.00002 -0.00017 -0.00018 2.93468 R7 2.04982 0.00002 0.00007 -0.00002 0.00005 2.04987 R8 2.05134 0.00002 0.00007 -0.00007 0.00000 2.05134 R9 2.03507 0.00001 0.00001 0.00002 0.00002 2.03510 R10 2.48711 0.00005 -0.00002 0.00010 0.00008 2.48719 R11 2.85131 0.00002 -0.00001 0.00006 0.00005 2.85136 R12 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R13 2.03078 0.00001 0.00001 0.00000 0.00001 2.03079 R14 2.05136 0.00001 0.00008 -0.00005 0.00003 2.05139 R15 2.04988 0.00001 0.00008 -0.00005 0.00003 2.04991 A1 2.02997 0.00000 0.00002 0.00001 0.00003 2.03000 A2 2.12699 0.00000 -0.00002 0.00001 -0.00001 2.12697 A3 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12621 A4 2.08875 -0.00001 -0.00003 -0.00001 -0.00004 2.08872 A5 2.17826 0.00002 0.00000 0.00003 0.00003 2.17829 A6 2.01604 -0.00002 0.00002 -0.00003 -0.00001 2.01604 A7 1.94338 0.00000 0.00004 0.00004 0.00008 1.94345 A8 1.91924 0.00001 -0.00002 -0.00002 -0.00004 1.91920 A9 1.91954 -0.00001 0.00001 -0.00006 -0.00006 1.91948 A10 1.90944 -0.00001 -0.00003 0.00009 0.00006 1.90950 A11 1.89061 0.00003 0.00000 0.00010 0.00011 1.89071 A12 1.88033 -0.00002 0.00000 -0.00016 -0.00015 1.88017 A13 2.08885 -0.00002 0.00000 -0.00005 -0.00005 2.08880 A14 2.01612 -0.00003 0.00001 -0.00010 -0.00009 2.01603 A15 2.17807 0.00005 -0.00001 0.00016 0.00015 2.17822 A16 2.12700 0.00000 -0.00002 0.00002 0.00000 2.12700 A17 2.12612 0.00001 0.00001 0.00004 0.00005 2.12617 A18 2.03006 -0.00001 0.00001 -0.00007 -0.00005 2.03001 A19 1.94309 0.00005 0.00002 0.00018 0.00021 1.94330 A20 1.89091 -0.00001 0.00003 -0.00007 -0.00004 1.89087 A21 1.90944 -0.00002 -0.00004 0.00003 -0.00001 1.90943 A22 1.91975 -0.00003 0.00002 -0.00013 -0.00011 1.91964 A23 1.91943 -0.00002 0.00002 -0.00007 -0.00005 1.91938 A24 1.87990 0.00002 -0.00004 0.00005 0.00000 1.87990 D1 -0.00315 0.00001 -0.00018 0.00028 0.00010 -0.00305 D2 -3.12653 0.00002 0.00015 0.00059 0.00074 -3.12579 D3 -3.14113 -0.00001 -0.00026 -0.00002 -0.00029 -3.14142 D4 0.01868 0.00001 0.00007 0.00029 0.00035 0.01903 D5 2.00212 -0.00002 -0.00017 -0.00018 -0.00035 2.00177 D6 -0.11724 -0.00001 -0.00014 -0.00030 -0.00045 -0.11769 D7 -2.18520 0.00001 -0.00014 -0.00006 -0.00020 -2.18540 D8 -1.12194 0.00000 0.00015 0.00012 0.00027 -1.12167 D9 3.04189 0.00000 0.00018 -0.00001 0.00017 3.04206 D10 0.97393 0.00002 0.00019 0.00023 0.00042 0.97435 D11 3.13962 0.00001 0.00082 0.00083 0.00165 3.14127 D12 -1.03039 0.00000 0.00087 0.00074 0.00161 -1.02878 D13 1.01451 0.00000 0.00081 0.00078 0.00159 1.01610 D14 -1.01850 0.00002 0.00080 0.00090 0.00170 -1.01681 D15 1.09467 0.00001 0.00085 0.00080 0.00166 1.09632 D16 3.13957 0.00001 0.00079 0.00084 0.00163 3.14120 D17 1.02674 0.00001 0.00079 0.00082 0.00161 1.02835 D18 3.13991 0.00000 0.00084 0.00073 0.00157 3.14147 D19 -1.09837 0.00000 0.00078 0.00076 0.00154 -1.09683 D20 0.00310 0.00000 0.00031 -0.00055 -0.00024 0.00286 D21 3.14148 -0.00001 -0.00012 -0.00006 -0.00017 3.14131 D22 3.12547 0.00001 0.00027 -0.00013 0.00013 3.12560 D23 -0.01933 0.00000 -0.00016 0.00036 0.00020 -0.01913 D24 1.12331 0.00000 0.00030 -0.00089 -0.00060 1.12271 D25 -0.97290 0.00000 0.00023 -0.00084 -0.00060 -0.97350 D26 -3.04058 0.00001 0.00027 -0.00077 -0.00051 -3.04109 D27 -1.99978 -0.00001 0.00034 -0.00129 -0.00096 -2.00074 D28 2.18720 -0.00001 0.00027 -0.00124 -0.00096 2.18623 D29 0.11952 0.00000 0.00031 -0.00118 -0.00087 0.11865 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.001301 0.001200 NO Predicted change in Energy=-9.447590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568986 -2.163086 -1.424221 2 1 0 -0.031849 -3.090856 -1.477679 3 1 0 -1.521521 -2.192106 -0.927520 4 6 0 -0.089552 -1.051818 -1.941399 5 1 0 0.869162 -1.062231 -2.431859 6 6 0 -0.777419 0.290049 -1.887607 7 6 0 -0.655967 2.648516 -0.983771 8 1 0 -1.614340 2.659281 -0.492672 9 6 0 -0.176786 3.759373 -1.502101 10 1 0 -0.713873 4.687202 -1.449147 11 1 0 0.775466 3.787927 -1.999360 12 6 0 0.031855 1.306590 -1.037065 13 1 0 0.138796 0.904372 -0.034471 14 1 0 1.026251 1.416321 -1.456405 15 1 0 -1.771683 0.179972 -1.468098 16 1 0 -0.884372 0.692451 -2.890100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073374 0.000000 3 H 1.074653 1.824706 0.000000 4 C 1.316148 2.091899 2.092545 0.000000 5 H 2.072556 2.416113 3.042207 1.076937 0.000000 6 C 2.505203 3.486321 2.763430 1.508861 2.199113 7 C 4.832502 5.794295 4.917720 3.863981 4.265281 8 H 5.021531 6.044716 4.871721 4.265682 4.876256 9 C 5.935942 6.851805 6.128504 4.831993 5.020589 10 H 6.851866 7.807955 6.946170 5.793829 6.043816 11 H 6.128042 6.945615 6.495059 4.916783 4.870305 12 C 3.542535 4.419924 3.829602 2.528764 2.873647 13 H 3.441171 4.251331 3.625240 2.741386 3.185661 14 H 3.918925 4.629759 4.448776 2.751717 2.668221 15 H 2.634071 3.704785 2.445723 2.137963 3.073429 16 H 3.225269 4.127365 3.546597 2.138749 2.522652 6 7 8 9 10 6 C 0.000000 7 C 2.528643 0.000000 8 H 2.873941 1.076927 0.000000 9 C 3.541975 1.316162 2.072609 0.000000 10 H 4.419417 2.091930 2.416226 1.073376 0.000000 11 H 3.828720 2.092530 3.042223 1.074647 1.824709 12 C 1.552965 1.508875 2.199112 2.505181 3.486325 13 H 2.156607 2.138891 2.522526 3.225610 4.127731 14 H 2.169712 2.138117 3.073508 2.634251 3.704963 15 H 1.084742 2.751927 2.668929 3.918796 4.629735 16 H 1.085522 2.740884 3.185738 3.439946 4.250112 11 12 13 14 15 11 H 0.000000 12 C 2.763332 0.000000 13 H 3.546975 1.085547 0.000000 14 H 2.445856 1.084763 1.752589 0.000000 15 H 4.448320 2.169748 2.495991 3.058943 0.000000 16 H 3.623597 2.156473 3.040789 2.495986 1.752725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956404 0.218831 -0.146080 2 1 0 3.873010 -0.274786 -0.407436 3 1 0 2.975273 1.293296 -0.153001 4 6 0 1.870117 -0.454185 0.168998 5 1 0 1.890041 -1.530930 0.164874 6 6 0 0.543859 0.169845 0.527169 7 6 0 -1.870307 0.454208 -0.169237 8 1 0 -1.890632 1.530938 -0.165811 9 6 0 -2.956104 -0.219108 0.146951 10 1 0 -3.872738 0.274234 0.408734 11 1 0 -2.974465 -1.293572 0.154463 12 6 0 -0.544021 -0.169554 -0.527833 13 1 0 -0.210074 0.197900 -1.493166 14 1 0 -0.649381 -1.246557 -0.603156 15 1 0 0.649550 1.246811 0.602259 16 1 0 0.209721 -0.197554 1.492430 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034582 1.3638927 1.3466715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0950065231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\5 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 -0.000002 0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535273 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008164 0.000000153 0.000012064 2 1 -0.000004766 -0.000004342 -0.000005167 3 1 -0.000002029 -0.000003261 -0.000002147 4 6 0.000015432 -0.000008897 0.000007602 5 1 -0.000003100 0.000006785 -0.000004325 6 6 0.000034496 0.000018625 0.000018343 7 6 0.000027879 0.000017003 0.000003838 8 1 -0.000005064 -0.000003313 -0.000003678 9 6 -0.000025371 -0.000016900 -0.000007142 10 1 0.000006509 0.000003173 0.000010330 11 1 0.000004803 0.000005591 -0.000000410 12 6 -0.000006171 -0.000048858 -0.000003507 13 1 -0.000008599 0.000012794 0.000012538 14 1 -0.000005694 0.000005985 -0.000007236 15 1 -0.000015203 0.000020580 -0.000006953 16 1 -0.000021285 -0.000005118 -0.000024152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048858 RMS 0.000014191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026144 RMS 0.000009406 Search for a local minimum. Step number 24 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 17 18 19 20 21 22 23 24 DE= -1.14D-07 DEPred=-9.45D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.38D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 1 1 -1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00182 0.00224 0.00294 0.01665 0.01819 Eigenvalues --- 0.02678 0.02977 0.03763 0.04210 0.04764 Eigenvalues --- 0.04858 0.05105 0.06459 0.08075 0.09258 Eigenvalues --- 0.12352 0.14603 0.15925 0.15978 0.15999 Eigenvalues --- 0.16057 0.16210 0.16614 0.19824 0.21315 Eigenvalues --- 0.22087 0.22195 0.25636 0.27316 0.28675 Eigenvalues --- 0.32001 0.33997 0.36917 0.37225 0.37230 Eigenvalues --- 0.37249 0.37267 0.37350 0.37697 0.46777 Eigenvalues --- 0.60011 0.67004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.39542306D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10438 -0.01314 -0.18568 0.06828 0.02616 Iteration 1 RMS(Cart)= 0.00049479 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.48716 0.00001 0.00003 -0.00001 0.00002 2.48718 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R5 2.85133 0.00001 0.00004 0.00000 0.00005 2.85138 R6 2.93468 -0.00002 -0.00003 -0.00009 -0.00012 2.93456 R7 2.04987 0.00001 0.00002 0.00001 0.00003 2.04990 R8 2.05134 0.00002 0.00003 0.00002 0.00004 2.05138 R9 2.03510 0.00000 0.00001 0.00001 0.00001 2.03511 R10 2.48719 -0.00001 0.00002 -0.00005 -0.00003 2.48715 R11 2.85136 0.00000 0.00000 0.00001 0.00001 2.85137 R12 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R13 2.03079 0.00000 0.00000 0.00000 0.00001 2.03079 R14 2.05139 0.00001 0.00003 0.00000 0.00003 2.05141 R15 2.04991 0.00000 0.00002 0.00001 0.00003 2.04993 A1 2.03000 0.00000 0.00001 -0.00001 -0.00001 2.02999 A2 2.12697 0.00000 -0.00001 0.00001 0.00000 2.12697 A3 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A4 2.08872 0.00000 -0.00001 0.00003 0.00002 2.08874 A5 2.17829 0.00001 0.00002 0.00000 0.00002 2.17832 A6 2.01604 -0.00001 -0.00001 -0.00003 -0.00004 2.01599 A7 1.94345 -0.00003 0.00003 -0.00010 -0.00007 1.94338 A8 1.91920 0.00002 -0.00002 0.00009 0.00007 1.91928 A9 1.91948 0.00000 0.00001 -0.00005 -0.00003 1.91945 A10 1.90950 -0.00001 0.00001 -0.00003 -0.00002 1.90948 A11 1.89071 0.00003 0.00003 0.00014 0.00017 1.89088 A12 1.88017 -0.00001 -0.00006 -0.00006 -0.00012 1.88005 A13 2.08880 -0.00001 -0.00001 -0.00002 -0.00003 2.08877 A14 2.01603 -0.00001 -0.00003 -0.00003 -0.00006 2.01597 A15 2.17822 0.00002 0.00004 0.00005 0.00009 2.17831 A16 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A17 2.12617 0.00001 0.00001 0.00002 0.00003 2.12621 A18 2.03001 0.00000 -0.00001 -0.00001 -0.00002 2.02999 A19 1.94330 0.00001 0.00005 0.00001 0.00007 1.94337 A20 1.89087 0.00001 -0.00001 0.00003 0.00003 1.89090 A21 1.90943 0.00000 -0.00001 0.00003 0.00002 1.90945 A22 1.91964 -0.00002 -0.00001 -0.00012 -0.00013 1.91951 A23 1.91938 0.00000 -0.00001 -0.00002 -0.00003 1.91935 A24 1.87990 0.00001 -0.00002 0.00007 0.00004 1.87995 D1 -0.00305 -0.00001 -0.00002 -0.00007 -0.00009 -0.00314 D2 -3.12579 -0.00001 -0.00003 -0.00011 -0.00014 -3.12593 D3 -3.14142 0.00000 0.00010 -0.00002 0.00008 -3.14133 D4 0.01903 0.00000 0.00010 -0.00006 0.00003 0.01906 D5 2.00177 -0.00001 0.00003 -0.00050 -0.00047 2.00130 D6 -0.11769 0.00000 0.00002 -0.00047 -0.00045 -0.11813 D7 -2.18540 0.00001 0.00010 -0.00042 -0.00032 -2.18572 D8 -1.12167 -0.00001 0.00002 -0.00054 -0.00052 -1.12218 D9 3.04206 0.00000 0.00001 -0.00051 -0.00049 3.04156 D10 0.97435 0.00000 0.00009 -0.00046 -0.00037 0.97398 D11 3.14127 0.00000 0.00027 0.00019 0.00046 -3.14145 D12 -1.02878 -0.00001 0.00029 0.00007 0.00036 -1.02842 D13 1.01610 0.00000 0.00025 0.00019 0.00044 1.01654 D14 -1.01681 0.00001 0.00027 0.00023 0.00049 -1.01631 D15 1.09632 0.00000 0.00029 0.00011 0.00039 1.09671 D16 3.14120 0.00001 0.00025 0.00022 0.00047 -3.14151 D17 1.02835 0.00000 0.00022 0.00021 0.00043 1.02878 D18 3.14147 -0.00001 0.00024 0.00009 0.00033 -3.14138 D19 -1.09683 0.00000 0.00020 0.00021 0.00041 -1.09642 D20 0.00286 0.00001 0.00000 0.00036 0.00035 0.00321 D21 3.14131 0.00000 -0.00019 0.00019 0.00000 3.14131 D22 3.12560 0.00001 0.00016 0.00016 0.00032 3.12593 D23 -0.01913 0.00000 -0.00002 -0.00001 -0.00003 -0.01916 D24 1.12271 0.00000 -0.00008 -0.00033 -0.00041 1.12230 D25 -0.97350 0.00000 -0.00011 -0.00030 -0.00040 -0.97391 D26 -3.04109 0.00000 -0.00007 -0.00029 -0.00036 -3.04145 D27 -2.00074 0.00000 -0.00024 -0.00014 -0.00038 -2.00112 D28 2.18623 0.00000 -0.00026 -0.00011 -0.00037 2.18586 D29 0.11865 0.00000 -0.00022 -0.00011 -0.00033 0.11832 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.327107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,12) 1.553 -DE/DX = 0.0 ! ! R7 R(6,15) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,16) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3162 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0855 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3103 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8664 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.823 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6747 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8069 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5103 -DE/DX = 0.0 ! ! A7 A(4,6,12) 111.3517 -DE/DX = 0.0 ! ! A8 A(4,6,15) 109.9623 -DE/DX = 0.0 ! ! A9 A(4,6,16) 109.9783 -DE/DX = 0.0 ! ! A10 A(12,6,15) 109.4062 -DE/DX = 0.0 ! ! A11 A(12,6,16) 108.3299 -DE/DX = 0.0 ! ! A12 A(15,6,16) 107.7259 -DE/DX = 0.0 ! ! A13 A(8,7,9) 119.6794 -DE/DX = 0.0 ! ! A14 A(8,7,12) 115.5098 -DE/DX = 0.0 ! ! A15 A(9,7,12) 124.8027 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8681 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8207 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.311 -DE/DX = 0.0 ! ! A19 A(6,12,7) 111.3429 -DE/DX = 0.0 ! ! A20 A(6,12,13) 108.3389 -DE/DX = 0.0 ! ! A21 A(6,12,14) 109.4022 -DE/DX = 0.0 ! ! A22 A(7,12,13) 109.9872 -DE/DX = 0.0 ! ! A23 A(7,12,14) 109.9723 -DE/DX = 0.0 ! ! A24 A(13,12,14) 107.7105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1747 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.0944 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0904 -DE/DX = 0.0 ! ! D5 D(1,4,6,12) 114.6932 -DE/DX = 0.0 ! ! D6 D(1,4,6,15) -6.7429 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) -125.214 -DE/DX = 0.0 ! ! D8 D(5,4,6,12) -64.2668 -DE/DX = 0.0 ! ! D9 D(5,4,6,15) 174.2971 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) 55.826 -DE/DX = 0.0 ! ! D11 D(4,6,12,7) -180.0182 -DE/DX = 0.0 ! ! D12 D(4,6,12,13) -58.9448 -DE/DX = 0.0 ! ! D13 D(4,6,12,14) 58.2182 -DE/DX = 0.0 ! ! D14 D(15,6,12,7) -58.2587 -DE/DX = 0.0 ! ! D15 D(15,6,12,13) 62.8146 -DE/DX = 0.0 ! ! D16 D(15,6,12,14) -180.0223 -DE/DX = 0.0 ! ! D17 D(16,6,12,7) 58.9199 -DE/DX = 0.0 ! ! D18 D(16,6,12,13) -180.0067 -DE/DX = 0.0 ! ! D19 D(16,6,12,14) -62.8437 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) 0.1638 -DE/DX = 0.0 ! ! D21 D(8,7,9,11) 179.9839 -DE/DX = 0.0 ! ! D22 D(12,7,9,10) 179.0838 -DE/DX = 0.0 ! ! D23 D(12,7,9,11) -1.0961 -DE/DX = 0.0 ! ! D24 D(8,7,12,6) 64.3267 -DE/DX = 0.0 ! ! D25 D(8,7,12,13) -55.7777 -DE/DX = 0.0 ! ! D26 D(8,7,12,14) -174.2414 -DE/DX = 0.0 ! ! D27 D(9,7,12,6) -114.6337 -DE/DX = 0.0 ! ! D28 D(9,7,12,13) 125.262 -DE/DX = 0.0 ! ! D29 D(9,7,12,14) 6.7983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568986 -2.163086 -1.424221 2 1 0 -0.031849 -3.090856 -1.477679 3 1 0 -1.521521 -2.192106 -0.927520 4 6 0 -0.089552 -1.051818 -1.941399 5 1 0 0.869162 -1.062231 -2.431859 6 6 0 -0.777419 0.290049 -1.887607 7 6 0 -0.655967 2.648516 -0.983771 8 1 0 -1.614340 2.659281 -0.492672 9 6 0 -0.176786 3.759373 -1.502101 10 1 0 -0.713873 4.687202 -1.449147 11 1 0 0.775466 3.787927 -1.999360 12 6 0 0.031855 1.306590 -1.037065 13 1 0 0.138796 0.904372 -0.034471 14 1 0 1.026251 1.416321 -1.456405 15 1 0 -1.771683 0.179972 -1.468098 16 1 0 -0.884372 0.692451 -2.890100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073374 0.000000 3 H 1.074653 1.824706 0.000000 4 C 1.316148 2.091899 2.092545 0.000000 5 H 2.072556 2.416113 3.042207 1.076937 0.000000 6 C 2.505203 3.486321 2.763430 1.508861 2.199113 7 C 4.832502 5.794295 4.917720 3.863981 4.265281 8 H 5.021531 6.044716 4.871721 4.265682 4.876256 9 C 5.935942 6.851805 6.128504 4.831993 5.020589 10 H 6.851866 7.807955 6.946170 5.793829 6.043816 11 H 6.128042 6.945615 6.495059 4.916783 4.870305 12 C 3.542535 4.419924 3.829602 2.528764 2.873647 13 H 3.441171 4.251331 3.625240 2.741386 3.185661 14 H 3.918925 4.629759 4.448776 2.751717 2.668221 15 H 2.634071 3.704785 2.445723 2.137963 3.073429 16 H 3.225269 4.127365 3.546597 2.138749 2.522652 6 7 8 9 10 6 C 0.000000 7 C 2.528643 0.000000 8 H 2.873941 1.076927 0.000000 9 C 3.541975 1.316162 2.072609 0.000000 10 H 4.419417 2.091930 2.416226 1.073376 0.000000 11 H 3.828720 2.092530 3.042223 1.074647 1.824709 12 C 1.552965 1.508875 2.199112 2.505181 3.486325 13 H 2.156607 2.138891 2.522526 3.225610 4.127731 14 H 2.169712 2.138117 3.073508 2.634251 3.704963 15 H 1.084742 2.751927 2.668929 3.918796 4.629735 16 H 1.085522 2.740884 3.185738 3.439946 4.250112 11 12 13 14 15 11 H 0.000000 12 C 2.763332 0.000000 13 H 3.546975 1.085547 0.000000 14 H 2.445856 1.084763 1.752589 0.000000 15 H 4.448320 2.169748 2.495991 3.058943 0.000000 16 H 3.623597 2.156473 3.040789 2.495986 1.752725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956404 0.218831 -0.146080 2 1 0 3.873010 -0.274786 -0.407436 3 1 0 2.975273 1.293296 -0.153001 4 6 0 1.870117 -0.454185 0.168998 5 1 0 1.890041 -1.530930 0.164874 6 6 0 0.543859 0.169845 0.527169 7 6 0 -1.870307 0.454208 -0.169237 8 1 0 -1.890632 1.530938 -0.165811 9 6 0 -2.956104 -0.219108 0.146951 10 1 0 -3.872738 0.274234 0.408734 11 1 0 -2.974465 -1.293572 0.154463 12 6 0 -0.544021 -0.169554 -0.527833 13 1 0 -0.210074 0.197900 -1.493166 14 1 0 -0.649381 -1.246557 -0.603156 15 1 0 0.649550 1.246811 0.602259 16 1 0 0.209721 -0.197554 1.492430 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034582 1.3638927 1.3466715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97642 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52793 -0.49670 -0.48258 Alpha occ. eigenvalues -- -0.46367 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19660 0.28203 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34214 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43781 0.51321 0.53020 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85536 0.90361 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01559 1.01847 Alpha virt. eigenvalues -- 1.09459 1.10507 1.11892 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36850 1.39495 1.39598 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62116 1.66278 1.72142 Alpha virt. eigenvalues -- 1.76262 1.81102 1.98569 2.16365 2.22782 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195563 0.396011 0.399802 0.544572 -0.040986 -0.080098 2 H 0.396011 0.466148 -0.021667 -0.051142 -0.002115 0.002628 3 H 0.399802 -0.021667 0.469532 -0.054806 0.002310 -0.001949 4 C 0.544572 -0.051142 -0.054806 5.268849 0.398238 0.273815 5 H -0.040986 -0.002115 0.002310 0.398238 0.459308 -0.040141 6 C -0.080098 0.002628 -0.001949 0.273815 -0.040141 5.462926 7 C -0.000055 0.000001 -0.000001 0.004458 -0.000032 -0.082183 8 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 9 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000758 10 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 11 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 12 C 0.000762 -0.000070 0.000056 -0.082134 -0.000140 0.234626 13 H 0.000917 -0.000010 0.000061 0.000964 0.000209 -0.049123 14 H 0.000182 0.000000 0.000003 -0.000106 0.001404 -0.043499 15 H 0.001785 0.000055 0.002264 -0.049651 0.002211 0.391657 16 H 0.000948 -0.000059 0.000058 -0.045511 -0.000551 0.382644 7 8 9 10 11 12 1 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000762 2 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 3 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 4 C 0.004458 -0.000032 -0.000055 0.000001 -0.000001 -0.082134 5 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000140 6 C -0.082183 -0.000137 0.000758 -0.000070 0.000056 0.234626 7 C 5.268854 0.398239 0.544553 -0.051136 -0.054809 0.273855 8 H 0.398239 0.459278 -0.040976 -0.002114 0.002309 -0.040138 9 C 0.544553 -0.040976 5.195570 0.396007 0.399805 -0.080116 10 H -0.051136 -0.002114 0.396007 0.466143 -0.021667 0.002628 11 H -0.054809 0.002309 0.399805 -0.021667 0.469528 -0.001950 12 C 0.273855 -0.040138 -0.080116 0.002628 -0.001950 5.462894 13 H -0.045484 -0.000554 0.000953 -0.000059 0.000058 0.382640 14 H -0.049629 0.002210 0.001784 0.000055 0.002262 0.391655 15 H -0.000104 0.001401 0.000182 0.000000 0.000003 -0.043489 16 H 0.000962 0.000209 0.000921 -0.000010 0.000062 -0.049151 13 14 15 16 1 C 0.000917 0.000182 0.001785 0.000948 2 H -0.000010 0.000000 0.000055 -0.000059 3 H 0.000061 0.000003 0.002264 0.000058 4 C 0.000964 -0.000106 -0.049651 -0.045511 5 H 0.000209 0.001404 0.002211 -0.000551 6 C -0.049123 -0.043499 0.391657 0.382644 7 C -0.045484 -0.049629 -0.000104 0.000962 8 H -0.000554 0.002210 0.001401 0.000209 9 C 0.000953 0.001784 0.000182 0.000921 10 H -0.000059 0.000055 0.000000 -0.000010 11 H 0.000058 0.002262 0.000003 0.000062 12 C 0.382640 0.391655 -0.043489 -0.049151 13 H 0.500986 -0.022584 -0.001046 0.003368 14 H -0.022584 0.499279 0.002813 -0.001044 15 H -0.001046 0.002813 0.499262 -0.022562 16 H 0.003368 -0.001044 -0.022562 0.500980 Mulliken charges: 1 1 C -0.419406 2 H 0.210220 3 H 0.204338 4 C -0.207459 5 H 0.220283 6 C -0.451911 7 C -0.207488 8 H 0.220303 9 C -0.419388 10 H 0.210222 11 H 0.204343 12 C -0.451929 13 H 0.228703 14 H 0.215215 15 H 0.215219 16 H 0.228736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004849 4 C 0.012825 6 C -0.007957 7 C 0.012815 9 C -0.004823 12 C -0.008011 Electronic spatial extent (au): = 910.2494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9002 YY= -36.1943 ZZ= -42.0927 XY= 0.0378 XZ= -1.6296 YZ= -0.2377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1622 YY= 2.8681 ZZ= -3.0303 XY= 0.0378 XZ= -1.6296 YZ= -0.2377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0083 YYY= 0.0002 ZZZ= -0.0026 XYY= 0.0001 XXY= 0.0031 XXZ= 0.0101 XZZ= -0.0041 YZZ= 0.0002 YYZ= -0.0009 XYZ= 0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1388 YYYY= -93.2285 ZZZZ= -87.8304 XXXY= -3.8987 XXXZ= -36.2550 YYYX= 1.7128 YYYZ= -0.1242 ZZZX= -1.0285 ZZZY= -1.3285 XXYY= -183.1999 XXZZ= -217.8814 YYZZ= -33.4090 XXYZ= 1.2417 YYXZ= -0.6191 ZZXY= 0.2029 N-N= 2.130950065231D+02 E-N=-9.643649817662D+02 KE= 2.312828791630D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CYK13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||5 hexadie ne opt||0,1|C,-0.5689859098,-2.163086031,-1.4242213336|H,-0.0318485094 ,-3.0908561391,-1.4776787581|H,-1.5215211979,-2.192106302,-0.927519793 7|C,-0.0895521535,-1.0518184784,-1.941398973|H,0.869162041,-1.06223076 22,-2.4318594786|C,-0.7774188459,0.2900485738,-1.8876065988|C,-0.65596 70158,2.6485157368,-0.9837710708|H,-1.6143395813,2.6592807241,-0.49267 22832|C,-0.1767860301,3.7593726671,-1.5021007106|H,-0.7138734719,4.687 2024308,-1.449147421|H,0.7754664285,3.7879273403,-1.9993597455|C,0.031 8550765,1.3065899341,-1.0370652605|H,0.1387956171,0.9043719963,-0.0344 70542|H,1.026251364,1.4163207543,-1.4564054808|H,-1.7716831762,0.17997 21545,-1.4680980034|H,-0.8843718655,0.6924511206,-2.8900995765||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=4.230e-009|RMSF=1.41 9e-005|Dipole=-0.0000055,0.000033,0.0000292|Quadrupole=1.0464057,0.275 0834,-1.3214891,-0.4257188,-1.9426553,-0.9512372|PG=C01 [X(C6H10)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:35:56 2015.