Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 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; --------------- 1 hexadiene opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.118 3.49779 -0.30165 H -4.64327 3.41847 -1.23046 H -3.91712 4.46099 0.11882 C -3.70714 2.37831 0.34219 C -2.95114 2.49247 1.679 C -1.52819 2.29594 2.23413 C -0.70792 1.26679 3.0339 C -0.029 0.28973 2.38506 H -3.90801 1.41511 -0.07828 H -2.49934 3.33729 1.2025 H -2.98937 1.42324 1.6652 H -2.01314 2.46023 3.17366 H -1.46802 1.5616 1.45822 H -0.67405 1.32318 4.10187 H -0.06288 0.23335 1.31708 H 0.54092 -0.42532 2.94075 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) 1.54 estimate D2E/DX2 ! ! R5 R(4,9) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.54 estimate D2E/DX2 ! ! R7 R(5,10) 1.07 estimate D2E/DX2 ! ! R8 R(5,11) 1.07 estimate D2E/DX2 ! ! R9 R(6,7) 1.54 estimate D2E/DX2 ! ! R10 R(6,12) 1.07 estimate D2E/DX2 ! ! R11 R(6,13) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.3552 estimate D2E/DX2 ! ! R13 R(7,14) 1.07 estimate D2E/DX2 ! ! R14 R(8,15) 1.07 estimate D2E/DX2 ! ! R15 R(8,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,9) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,6) 139.2045 estimate D2E/DX2 ! ! A8 A(4,5,10) 83.0646 estimate D2E/DX2 ! ! A9 A(4,5,11) 84.0996 estimate D2E/DX2 ! ! A10 A(6,5,10) 82.5955 estimate D2E/DX2 ! ! A11 A(6,5,11) 84.8439 estimate D2E/DX2 ! ! A12 A(10,5,11) 142.9706 estimate D2E/DX2 ! ! A13 A(5,6,7) 139.8754 estimate D2E/DX2 ! ! A14 A(5,6,12) 83.0009 estimate D2E/DX2 ! ! A15 A(5,6,13) 83.0009 estimate D2E/DX2 ! ! A16 A(7,6,12) 83.5698 estimate D2E/DX2 ! ! A17 A(7,6,13) 83.5698 estimate D2E/DX2 ! ! A18 A(12,6,13) 140.1386 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,14) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,8,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,9) -179.9998 estimate D2E/DX2 ! ! D5 D(1,4,5,6) -108.366 estimate D2E/DX2 ! ! D6 D(1,4,5,10) -38.2212 estimate D2E/DX2 ! ! D7 D(1,4,5,11) 176.5872 estimate D2E/DX2 ! ! D8 D(9,4,5,6) 71.634 estimate D2E/DX2 ! ! D9 D(9,4,5,10) 141.7788 estimate D2E/DX2 ! ! D10 D(9,4,5,11) -3.4128 estimate D2E/DX2 ! ! D11 D(4,5,6,7) -101.4902 estimate D2E/DX2 ! ! D12 D(4,5,6,12) -172.7819 estimate D2E/DX2 ! ! D13 D(4,5,6,13) -30.1985 estimate D2E/DX2 ! ! D14 D(10,5,6,7) -171.7992 estimate D2E/DX2 ! ! D15 D(10,5,6,12) 116.9091 estimate D2E/DX2 ! ! D16 D(10,5,6,13) -100.5075 estimate D2E/DX2 ! ! D17 D(11,5,6,7) -26.7107 estimate D2E/DX2 ! ! D18 D(11,5,6,12) -98.0024 estimate D2E/DX2 ! ! D19 D(11,5,6,13) 44.581 estimate D2E/DX2 ! ! D20 D(5,6,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(5,6,7,14) -90.0 estimate D2E/DX2 ! ! D22 D(12,6,7,8) 161.095 estimate D2E/DX2 ! ! D23 D(12,6,7,14) -18.905 estimate D2E/DX2 ! ! D24 D(13,6,7,8) 18.905 estimate D2E/DX2 ! ! D25 D(13,6,7,14) -161.095 estimate D2E/DX2 ! ! D26 D(6,7,8,15) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,7,8,15) 180.0 estimate D2E/DX2 ! ! D29 D(14,7,8,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.117999 3.497788 -0.301647 2 1 0 -4.643269 3.418473 -1.230464 3 1 0 -3.917123 4.460988 0.118823 4 6 0 -3.707139 2.378311 0.342194 5 6 0 -2.951144 2.492466 1.678997 6 6 0 -1.528186 2.295936 2.234125 7 6 0 -0.707925 1.266793 3.033897 8 6 0 -0.029003 0.289735 2.385060 9 1 0 -3.908013 1.415112 -0.078277 10 1 0 -2.499335 3.337287 1.202504 11 1 0 -2.989367 1.423238 1.665202 12 1 0 -2.013137 2.460234 3.173662 13 1 0 -1.468017 1.561601 1.458218 14 1 0 -0.674046 1.323176 4.101874 15 1 0 -0.062882 0.233351 1.317084 16 1 0 0.540920 -0.425318 2.940746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 C 2.509019 3.490808 2.691159 1.540000 0.000000 6 C 3.818602 4.792412 3.856031 2.886871 1.540000 7 C 5.266100 6.188816 5.385118 4.180433 2.893106 8 C 5.850632 6.644733 6.136176 4.697248 3.726856 9 H 2.105120 2.425200 3.052261 1.070000 2.272510 10 H 2.215469 3.243821 2.108836 1.765944 1.070000 11 H 3.073446 3.886031 3.532697 1.782614 1.070000 12 H 4.193415 5.218442 4.118278 3.300539 1.764913 13 H 3.724024 4.556228 4.024742 2.631766 1.764913 14 H 5.998395 6.969851 6.018978 4.944507 3.524591 15 H 5.451680 6.133103 5.844991 4.339571 3.684649 16 H 6.899957 7.684370 7.191202 5.714789 4.722286 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.509019 1.355200 0.000000 9 H 3.433166 4.466340 4.730879 0.000000 10 H 1.758348 3.293949 4.097384 2.705463 0.000000 11 H 1.794527 2.665104 3.250659 1.970709 2.029238 12 H 1.070000 1.774096 3.044626 3.906141 2.211577 13 H 1.070000 1.774096 2.132473 2.887188 2.069316 14 H 2.272510 1.070000 2.105120 5.285891 3.974251 15 H 2.691159 2.105120 1.070000 4.257772 3.947639 16 H 3.490808 2.105120 1.070000 5.682841 5.140218 11 12 13 14 15 11 H 0.000000 12 H 2.074569 0.000000 13 H 1.541588 2.011826 0.000000 14 H 3.362750 1.986868 2.770586 0.000000 15 H 3.178260 3.494193 1.938704 3.052261 0.000000 16 H 4.184149 3.860554 3.190856 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.049063 0.112220 -0.292585 2 1 0 3.881573 0.784338 -0.301827 3 1 0 3.124947 -0.840108 -0.774470 4 6 0 1.898546 0.467118 0.329446 5 6 0 0.700355 -0.500231 0.342749 6 6 0 -0.695513 -0.636023 -0.293421 7 6 0 -2.178044 -0.419634 0.062779 8 6 0 -2.761792 0.781613 -0.167025 9 1 0 1.822661 1.419447 0.811329 10 1 0 1.023565 -0.708613 -0.655756 11 1 0 0.242937 0.249854 0.953520 12 1 0 -0.778606 -1.462588 0.380957 13 1 0 -0.661072 0.433358 -0.281628 14 1 0 -2.747215 -1.217733 0.491710 15 1 0 -2.192620 1.579712 -0.595956 16 1 0 -3.791862 0.931960 0.080463 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6698637 1.3259539 1.2519108 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 211.4565919119 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= 9.60D-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=4722356. 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) = -231.080641917 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.9984 ********************************************************************** 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 -- -11.22069 -11.21917 -11.18210 -11.18032 -11.15986 Alpha occ. eigenvalues -- -11.13724 -1.16542 -1.08059 -1.00985 -0.88919 Alpha occ. eigenvalues -- -0.79477 -0.76035 -0.69635 -0.69185 -0.62334 Alpha occ. eigenvalues -- -0.58200 -0.56848 -0.55377 -0.50688 -0.42080 Alpha occ. eigenvalues -- -0.40768 -0.29644 -0.23620 Alpha virt. eigenvalues -- 0.03855 0.14366 0.16656 0.19888 0.28521 Alpha virt. eigenvalues -- 0.30065 0.30484 0.32333 0.36092 0.37722 Alpha virt. eigenvalues -- 0.38014 0.41252 0.44351 0.48582 0.53350 Alpha virt. eigenvalues -- 0.57318 0.62209 0.91349 0.93213 0.95240 Alpha virt. eigenvalues -- 0.96787 0.99275 1.00371 1.02518 1.05941 Alpha virt. eigenvalues -- 1.06991 1.07950 1.08588 1.11003 1.12916 Alpha virt. eigenvalues -- 1.15069 1.24059 1.26003 1.27608 1.30644 Alpha virt. eigenvalues -- 1.32196 1.34530 1.35622 1.35911 1.41112 Alpha virt. eigenvalues -- 1.43611 1.44320 1.47945 1.62977 1.67487 Alpha virt. eigenvalues -- 1.72368 1.73567 1.98371 2.02968 2.21929 Alpha virt. eigenvalues -- 2.29205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282923 0.391703 0.394034 0.499895 -0.101596 0.002066 2 H 0.391703 0.440268 -0.015673 -0.048862 0.002630 -0.000025 3 H 0.394034 -0.015673 0.436264 -0.057145 0.001596 -0.000184 4 C 0.499895 -0.048862 -0.057145 5.489358 0.215781 -0.052895 5 C -0.101596 0.002630 0.001596 0.215781 6.210997 -0.050150 6 C 0.002066 -0.000025 -0.000184 -0.052895 -0.050150 6.267210 7 C -0.000036 0.000000 0.000002 0.000191 -0.071262 0.278680 8 C 0.000000 0.000000 0.000000 0.000201 0.004972 -0.115590 9 H -0.044899 -0.000774 0.002131 0.376141 -0.039538 0.002039 10 H -0.005587 0.000308 0.007857 -0.080451 0.306308 -0.081246 11 H 0.005371 -0.000097 0.000298 -0.082168 0.324819 -0.083903 12 H -0.000035 0.000000 -0.000036 0.009583 -0.077369 0.346182 13 H 0.000809 -0.000009 -0.000035 -0.001151 -0.036666 0.287156 14 H 0.000000 0.000000 0.000000 -0.000040 0.000841 -0.036291 15 H 0.000000 0.000000 0.000000 0.000013 -0.000159 -0.004382 16 H 0.000000 0.000000 0.000000 -0.000001 -0.000065 0.003026 7 8 9 10 11 12 1 C -0.000036 0.000000 -0.044899 -0.005587 0.005371 -0.000035 2 H 0.000000 0.000000 -0.000774 0.000308 -0.000097 0.000000 3 H 0.000002 0.000000 0.002131 0.007857 0.000298 -0.000036 4 C 0.000191 0.000201 0.376141 -0.080451 -0.082168 0.009583 5 C -0.071262 0.004972 -0.039538 0.306308 0.324819 -0.077369 6 C 0.278680 -0.115590 0.002039 -0.081246 -0.083903 0.346182 7 C 5.355037 0.456857 0.000141 0.008983 0.005408 -0.047205 8 C 0.456857 5.379957 -0.000029 -0.000562 -0.000023 0.008975 9 H 0.000141 -0.000029 0.474182 0.006692 -0.001759 -0.000243 10 H 0.008983 -0.000562 0.006692 0.438577 0.012793 -0.015781 11 H 0.005408 -0.000023 -0.001759 0.012793 0.489222 -0.016284 12 H -0.047205 0.008975 -0.000243 -0.015781 -0.016284 0.416007 13 H -0.047494 -0.010351 -0.001943 -0.012637 0.002692 -0.010656 14 H 0.400654 -0.045631 0.000000 0.000086 0.000690 -0.013132 15 H -0.061796 0.402924 -0.000002 0.000019 0.000163 0.000190 16 H -0.046342 0.389789 0.000000 0.000004 0.000040 -0.000176 13 14 15 16 1 C 0.000809 0.000000 0.000000 0.000000 2 H -0.000009 0.000000 0.000000 0.000000 3 H -0.000035 0.000000 0.000000 0.000000 4 C -0.001151 -0.000040 0.000013 -0.000001 5 C -0.036666 0.000841 -0.000159 -0.000065 6 C 0.287156 -0.036291 -0.004382 0.003026 7 C -0.047494 0.400654 -0.061796 -0.046342 8 C -0.010351 -0.045631 0.402924 0.389789 9 H -0.001943 0.000000 -0.000002 0.000000 10 H -0.012637 0.000086 0.000019 0.000004 11 H 0.002692 0.000690 0.000163 0.000040 12 H -0.010656 -0.013132 0.000190 -0.000176 13 H 0.477020 0.004824 0.007935 0.000094 14 H 0.004824 0.437686 0.001837 -0.000219 15 H 0.007935 0.001837 0.473138 -0.016780 16 H 0.000094 -0.000219 -0.016780 0.454030 Mulliken charges: 1 1 C -0.424649 2 H 0.230530 3 H 0.230891 4 C -0.268449 5 C -0.691140 6 C -0.761692 7 C -0.231819 8 C -0.471488 9 H 0.227859 10 H 0.414636 11 H 0.342736 12 H 0.399979 13 H 0.340411 14 H 0.248696 15 H 0.196900 16 H 0.216600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036772 4 C -0.040590 5 C 0.066232 6 C -0.021302 7 C 0.016877 8 C -0.057989 Electronic spatial extent (au): = 953.4371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3865 Y= 2.0313 Z= 1.3208 Tot= 2.4536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2374 YY= -39.2247 ZZ= -44.9068 XY= 2.5155 XZ= -5.7968 YZ= -0.3140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2189 YY= 1.2316 ZZ= -4.4505 XY= 2.5155 XZ= -5.7968 YZ= -0.3140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6559 YYY= 3.8406 ZZZ= 2.4060 XYY= -2.3732 XXY= 1.4752 XXZ= -0.2814 XZZ= 3.1779 YZZ= 2.7905 YYZ= 2.3542 XYZ= 9.1305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.2359 YYYY= -138.6763 ZZZZ= -81.4312 XXXY= 22.0377 XXXZ= -48.5188 YYYX= 7.9567 YYYZ= -3.5682 ZZZX= -9.3331 ZZZY= 0.3200 XXYY= -197.1774 XXZZ= -220.4270 YYZZ= -37.6570 XXYZ= 1.4267 YYXZ= -5.4752 ZZXY= 0.4986 N-N= 2.114565919119D+02 E-N=-9.597604956621D+02 KE= 2.314526594768D+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 0.012962158 -0.033195040 0.018095736 2 1 -0.007926819 0.002215089 0.003283092 3 1 -0.000689133 0.003712717 -0.002673863 4 6 0.026064239 0.012170672 -0.074066525 5 6 -0.110020019 -0.016710870 -0.070478718 6 6 0.127955572 -0.003592776 0.074359653 7 6 0.003139532 -0.076830684 -0.036181950 8 6 -0.010855966 0.015888797 0.030735424 9 1 -0.006992376 -0.003254568 -0.002126789 10 1 -0.029087952 0.053814198 0.039748573 11 1 -0.073436703 -0.021718894 0.064124213 12 1 0.020244803 0.047735183 0.003609430 13 1 0.038176743 0.016610577 -0.041831470 14 1 -0.000947878 0.007810833 0.000017664 15 1 0.005275335 -0.004107525 -0.002613129 16 1 0.006138463 -0.000547708 -0.004001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.127955572 RMS 0.040189178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183059428 RMS 0.031884599 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02165 0.02255 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.05281 0.05342 0.12364 0.12513 Eigenvalues --- 0.14562 0.14625 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23917 0.24030 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.82076273D-01 EMin= 2.36824055D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.08576312 RMS(Int)= 0.00285629 Iteration 2 RMS(Cart)= 0.00631427 RMS(Int)= 0.00102568 Iteration 3 RMS(Cart)= 0.00003503 RMS(Int)= 0.00102562 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00088 0.00000 0.00082 0.00082 2.02282 R2 2.02201 0.00216 0.00000 0.00201 0.00201 2.02402 R3 2.56096 -0.03273 0.00000 -0.02337 -0.02337 2.53759 R4 2.91018 0.03977 0.00000 0.04384 0.04384 2.95402 R5 2.02201 0.00508 0.00000 0.00472 0.00472 2.02673 R6 2.91018 0.18306 0.00000 0.20182 0.20182 3.11199 R7 2.02201 0.01251 0.00000 0.01162 0.01162 2.03363 R8 2.02201 0.02350 0.00000 0.02184 0.02184 2.04384 R9 2.91018 0.03383 0.00000 0.03729 0.03729 2.94747 R10 2.02201 0.00132 0.00000 0.00123 0.00123 2.02324 R11 2.02201 0.02108 0.00000 0.01959 0.01959 2.04160 R12 2.56096 -0.01937 0.00000 -0.01383 -0.01383 2.54713 R13 2.02201 0.00040 0.00000 0.00037 0.00037 2.02238 R14 2.02201 0.00266 0.00000 0.00247 0.00247 2.02448 R15 2.02201 0.00156 0.00000 0.00145 0.00145 2.02345 A1 2.09440 -0.00444 0.00000 -0.00668 -0.00672 2.08768 A2 2.09440 0.00078 0.00000 0.00118 0.00114 2.09553 A3 2.09440 0.00365 0.00000 0.00550 0.00547 2.09986 A4 2.09440 -0.00037 0.00000 -0.00048 -0.00054 2.09386 A5 2.09440 -0.00329 0.00000 -0.00500 -0.00506 2.08934 A6 2.09440 0.00367 0.00000 0.00548 0.00542 2.09982 A7 2.42958 -0.09653 0.00000 -0.12353 -0.12516 2.30442 A8 1.44975 -0.00935 0.00000 -0.00547 -0.00294 1.44681 A9 1.46781 -0.01952 0.00000 -0.01890 -0.01340 1.45441 A10 1.44156 -0.01260 0.00000 -0.01139 -0.00957 1.43199 A11 1.48081 0.01507 0.00000 0.03466 0.03786 1.51867 A12 2.49531 0.04701 0.00000 0.10916 0.10899 2.60430 A13 2.44129 -0.06014 0.00000 -0.07748 -0.07828 2.36301 A14 1.44864 -0.00674 0.00000 -0.00392 -0.00239 1.44625 A15 1.44864 0.00161 0.00000 0.00689 0.00760 1.45624 A16 1.45857 -0.00093 0.00000 0.00705 0.00859 1.46716 A17 1.45857 -0.01365 0.00000 -0.01530 -0.01418 1.44439 A18 2.44588 0.02941 0.00000 0.06885 0.06884 2.51472 A19 2.09440 0.03561 0.00000 0.04562 0.04559 2.13998 A20 2.09440 -0.02471 0.00000 -0.03321 -0.03324 2.06116 A21 2.09440 -0.01090 0.00000 -0.01241 -0.01244 2.08195 A22 2.09440 0.00502 0.00000 0.00755 0.00752 2.10192 A23 2.09440 0.00287 0.00000 0.00432 0.00429 2.09869 A24 2.09440 -0.00789 0.00000 -0.01188 -0.01191 2.08249 D1 -3.14159 0.01118 0.00000 0.02828 0.02824 -3.11335 D2 0.00000 0.00358 0.00000 0.00813 0.00817 0.00817 D3 0.00000 0.00454 0.00000 0.01191 0.01187 0.01188 D4 -3.14159 -0.00305 0.00000 -0.00823 -0.00820 3.13340 D5 -1.89134 0.00214 0.00000 0.00188 0.00225 -1.88909 D6 -0.66709 0.02260 0.00000 0.04405 0.04403 -0.62306 D7 3.08203 -0.03801 0.00000 -0.08136 -0.08179 3.00024 D8 1.25025 0.00974 0.00000 0.02202 0.02245 1.27270 D9 2.47451 0.03020 0.00000 0.06419 0.06422 2.53873 D10 -0.05956 -0.03041 0.00000 -0.06121 -0.06160 -0.12116 D11 -1.77134 0.00609 0.00000 0.01374 0.01476 -1.75658 D12 -3.01561 -0.01562 0.00000 -0.03392 -0.03279 -3.04840 D13 -0.52706 0.01773 0.00000 0.03873 0.03937 -0.48770 D14 -2.99846 -0.01595 0.00000 -0.03109 -0.03045 -3.02891 D15 2.04045 -0.03766 0.00000 -0.07875 -0.07800 1.96245 D16 -1.75419 -0.00431 0.00000 -0.00610 -0.00584 -1.76003 D17 -0.46619 0.03309 0.00000 0.07678 0.07539 -0.39080 D18 -1.71046 0.01138 0.00000 0.02912 0.02784 -1.68262 D19 0.77809 0.04474 0.00000 0.10176 0.10000 0.87809 D20 1.57080 0.00344 0.00000 0.00806 0.00840 1.57920 D21 -1.57080 -0.00217 0.00000 -0.00681 -0.00640 -1.57719 D22 2.81164 0.02280 0.00000 0.05146 0.05114 2.86278 D23 -0.32995 0.01719 0.00000 0.03660 0.03635 -0.29361 D24 0.32995 -0.01315 0.00000 -0.02416 -0.02428 0.30567 D25 -2.81164 -0.01875 0.00000 -0.03902 -0.03908 -2.85072 D26 0.00000 -0.00111 0.00000 -0.00325 -0.00331 -0.00331 D27 3.14159 -0.00703 0.00000 -0.01785 -0.01790 3.12369 D28 3.14159 0.00450 0.00000 0.01161 0.01166 -3.12993 D29 0.00000 -0.00142 0.00000 -0.00298 -0.00293 -0.00293 Item Value Threshold Converged? Maximum Force 0.183059 0.000450 NO RMS Force 0.031885 0.000300 NO Maximum Displacement 0.232953 0.001800 NO RMS Displacement 0.086696 0.001200 NO Predicted change in Energy=-8.234977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.099904 3.461650 -0.343237 2 1 0 -4.574094 3.353194 -1.296759 3 1 0 -3.966234 4.439316 0.073269 4 6 0 -3.692904 2.375343 0.333142 5 6 0 -3.034946 2.533944 1.742231 6 6 0 -1.483393 2.348040 2.261903 7 6 0 -0.688299 1.232525 3.007707 8 6 0 -0.032521 0.250109 2.358403 9 1 0 -3.838368 1.400507 -0.089686 10 1 0 -2.622609 3.425043 1.301757 11 1 0 -3.110161 1.455145 1.759452 12 1 0 -1.925471 2.519823 3.221774 13 1 0 -1.422340 1.650852 1.438865 14 1 0 -0.657231 1.264842 4.076964 15 1 0 -0.042501 0.206404 1.288034 16 1 0 0.515313 -0.487566 2.908178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070431 0.000000 3 H 1.071063 1.850981 0.000000 4 C 1.342832 2.095057 2.098148 0.000000 5 C 2.518719 3.503656 2.698735 1.563200 0.000000 6 C 3.856554 4.819423 3.915105 2.933053 1.646796 7 C 5.276066 6.174550 5.444198 4.181744 2.966795 8 C 5.844352 6.604183 6.184286 4.692196 3.822320 9 H 2.093083 2.410664 3.045860 1.072497 2.299150 10 H 2.211277 3.250498 2.084049 1.784829 1.076149 11 H 3.070334 3.884085 3.532896 1.794635 1.081555 12 H 4.280712 5.303475 4.214528 3.389526 1.849373 13 H 3.691100 4.507234 4.013948 2.627351 1.863433 14 H 6.017984 6.969930 6.087393 4.946183 3.565828 15 H 5.451622 6.092517 5.898209 4.352189 3.818175 16 H 6.889719 7.637735 7.238449 5.704047 4.805549 6 7 8 9 10 6 C 0.000000 7 C 1.559735 0.000000 8 C 2.552579 1.347881 0.000000 9 H 3.460304 4.420973 4.669158 0.000000 10 H 1.838377 3.385108 4.231461 2.740973 0.000000 11 H 1.922523 2.733700 3.358976 1.988111 2.080311 12 H 1.070651 1.798208 3.079005 3.984697 2.234254 13 H 1.080366 1.781875 2.176977 2.869902 2.146439 14 H 2.269429 1.070196 2.091268 5.243950 4.028766 15 H 2.758839 2.104104 1.071307 4.211010 4.125140 16 H 3.528904 2.101738 1.070766 5.613070 5.266465 11 12 13 14 15 11 H 0.000000 12 H 2.162270 0.000000 13 H 1.729109 2.046219 0.000000 14 H 3.379932 1.978575 2.773799 0.000000 15 H 3.345463 3.554831 2.003281 3.045704 0.000000 16 H 4.270569 3.885892 3.238242 2.410779 1.848680 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 3.042396 0.179979 -0.300324 2 1 0 3.836653 0.897136 -0.326076 3 1 0 3.177206 -0.775996 -0.764129 4 6 0 1.891657 0.472816 0.326768 5 6 0 0.747489 -0.590071 0.395646 6 6 0 -0.715371 -0.685615 -0.354587 7 6 0 -2.191758 -0.384664 0.048502 8 6 0 -2.764422 0.821128 -0.138324 9 1 0 1.769885 1.430266 0.794434 10 1 0 1.101439 -0.839207 -0.589620 11 1 0 0.293384 0.126911 1.066085 12 1 0 -0.834126 -1.541285 0.277885 13 1 0 -0.642052 0.392221 -0.363736 14 1 0 -2.768683 -1.177408 0.477495 15 1 0 -2.207116 1.624542 -0.576084 16 1 0 -3.786525 0.981379 0.137656 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4527724 1.3177474 1.2373404 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 209.0032030082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013042 -0.000215 -0.000790 Ang= -1.50 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=4722120. 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) = -231.166729867 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.9996 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 0.008028578 -0.025640263 0.013470006 2 1 -0.006118588 0.003317850 0.001539213 3 1 -0.000762141 0.003647596 -0.002959460 4 6 0.025490443 0.008441302 -0.054607464 5 6 -0.060505167 -0.042165395 -0.083572690 6 6 0.085849903 -0.036900688 0.050177986 7 6 -0.005176858 -0.064801058 -0.023179133 8 6 -0.010477727 0.017785072 0.023254270 9 1 -0.004774091 -0.002455607 -0.001427872 10 1 -0.028161233 0.043955690 0.054362401 11 1 -0.059851511 -0.003911122 0.076520678 12 1 0.016026081 0.058786506 -0.004162083 13 1 0.030838052 0.039995611 -0.045527337 14 1 0.001017796 0.004313220 0.002220880 15 1 0.003507081 -0.003794227 -0.002450085 16 1 0.005069382 -0.000574488 -0.003659313 ------------------------------------------------------------------- Cartesian Forces: Max 0.085849903 RMS 0.034670184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116607616 RMS 0.025898056 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.61D-02 DEPred=-8.23D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1268D+00 Trust test= 1.05D+00 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15154220 RMS(Int)= 0.02619031 Iteration 2 RMS(Cart)= 0.04129702 RMS(Int)= 0.00648632 Iteration 3 RMS(Cart)= 0.00116269 RMS(Int)= 0.00646019 Iteration 4 RMS(Cart)= 0.00000841 RMS(Int)= 0.00646019 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00646019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02282 0.00100 0.00163 0.00000 0.00163 2.02445 R2 2.02402 0.00208 0.00402 0.00000 0.00402 2.02803 R3 2.53759 -0.02152 -0.04674 0.00000 -0.04674 2.49084 R4 2.95402 0.03173 0.08768 0.00000 0.08768 3.04170 R5 2.02673 0.00344 0.00944 0.00000 0.00944 2.03616 R6 3.11199 0.11661 0.40363 0.00000 0.40363 3.51562 R7 2.03363 0.00336 0.02324 0.00000 0.02324 2.05687 R8 2.04384 0.00928 0.04367 0.00000 0.04367 2.08752 R9 2.94747 0.02875 0.07459 0.00000 0.07459 3.02206 R10 2.02324 -0.00092 0.00246 0.00000 0.00246 2.02570 R11 2.04160 0.01062 0.03918 0.00000 0.03918 2.08077 R12 2.54713 -0.01896 -0.02766 0.00000 -0.02766 2.51946 R13 2.02238 0.00238 0.00074 0.00000 0.00074 2.02312 R14 2.02448 0.00257 0.00494 0.00000 0.00494 2.02942 R15 2.02345 0.00111 0.00289 0.00000 0.00289 2.02635 A1 2.08768 -0.00539 -0.01344 0.00000 -0.01366 2.07401 A2 2.09553 0.00223 0.00228 0.00000 0.00205 2.09759 A3 2.09986 0.00310 0.01093 0.00000 0.01071 2.11057 A4 2.09386 0.00157 -0.00108 0.00000 -0.00143 2.09243 A5 2.08934 -0.00295 -0.01012 0.00000 -0.01045 2.07889 A6 2.09982 0.00129 0.01084 0.00000 0.01048 2.11029 A7 2.30442 -0.08414 -0.25032 0.00000 -0.25510 2.04931 A8 1.44681 0.00425 -0.00588 0.00000 0.01103 1.45784 A9 1.45441 0.00218 -0.02680 0.00000 0.00867 1.46308 A10 1.43199 -0.01549 -0.01915 0.00000 -0.00646 1.42553 A11 1.51867 0.00657 0.07573 0.00000 0.09419 1.61285 A12 2.60430 0.04907 0.21798 0.00000 0.21651 2.82081 A13 2.36301 -0.07031 -0.15655 0.00000 -0.16053 2.20247 A14 1.44625 -0.01525 -0.00478 0.00000 0.00466 1.45091 A15 1.45624 -0.00978 0.01520 0.00000 0.01957 1.47581 A16 1.46716 0.00891 0.01718 0.00000 0.02673 1.49389 A17 1.44439 0.00030 -0.02836 0.00000 -0.02089 1.42350 A18 2.51472 0.03365 0.13767 0.00000 0.13780 2.65252 A19 2.13998 0.01819 0.09118 0.00000 0.09101 2.23099 A20 2.06116 -0.01212 -0.06648 0.00000 -0.06664 1.99452 A21 2.08195 -0.00614 -0.02489 0.00000 -0.02507 2.05688 A22 2.10192 0.00360 0.01505 0.00000 0.01487 2.11679 A23 2.09869 0.00296 0.00858 0.00000 0.00841 2.10710 A24 2.08249 -0.00661 -0.02381 0.00000 -0.02399 2.05850 D1 -3.11335 0.00805 0.05648 0.00000 0.05625 -3.05710 D2 0.00817 0.00232 0.01634 0.00000 0.01656 0.02473 D3 0.01188 0.00364 0.02375 0.00000 0.02353 0.03541 D4 3.13340 -0.00209 -0.01640 0.00000 -0.01617 3.11723 D5 -1.88909 0.00228 0.00451 0.00000 0.00571 -1.88338 D6 -0.62306 0.01949 0.08806 0.00000 0.08563 -0.53743 D7 3.00024 -0.03236 -0.16358 0.00000 -0.16278 2.83746 D8 1.27270 0.00809 0.04489 0.00000 0.04638 1.31908 D9 2.53873 0.02531 0.12845 0.00000 0.12629 2.66503 D10 -0.12116 -0.02654 -0.12320 0.00000 -0.12211 -0.24327 D11 -1.75658 0.00541 0.02952 0.00000 0.03600 -1.72058 D12 -3.04840 -0.02076 -0.06558 0.00000 -0.05790 -3.10630 D13 -0.48770 0.02579 0.07873 0.00000 0.08276 -0.40494 D14 -3.02891 -0.02095 -0.06090 0.00000 -0.05681 -3.08572 D15 1.96245 -0.04711 -0.15599 0.00000 -0.15070 1.81175 D16 -1.76003 -0.00057 -0.01168 0.00000 -0.01004 -1.77007 D17 -0.39080 0.03477 0.15078 0.00000 0.14146 -0.24934 D18 -1.68262 0.00860 0.05569 0.00000 0.04757 -1.63505 D19 0.87809 0.05515 0.20000 0.00000 0.18822 1.06631 D20 1.57920 0.00397 0.01680 0.00000 0.01905 1.59825 D21 -1.57719 -0.00078 -0.01279 0.00000 -0.01019 -1.58738 D22 2.86278 0.01975 0.10229 0.00000 0.09979 2.96257 D23 -0.29361 0.01500 0.07269 0.00000 0.07054 -0.22306 D24 0.30567 -0.01295 -0.04857 0.00000 -0.04884 0.25683 D25 -2.85072 -0.01770 -0.07816 0.00000 -0.07808 -2.92880 D26 -0.00331 -0.00177 -0.00661 0.00000 -0.00687 -0.01017 D27 3.12369 -0.00586 -0.03580 0.00000 -0.03604 3.08765 D28 -3.12993 0.00308 0.02332 0.00000 0.02357 -3.10636 D29 -0.00293 -0.00101 -0.00586 0.00000 -0.00561 -0.00854 Item Value Threshold Converged? Maximum Force 0.116608 0.000450 NO RMS Force 0.025898 0.000300 NO Maximum Displacement 0.512520 0.001800 NO RMS Displacement 0.179697 0.001200 NO Predicted change in Energy=-1.219959D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021721 3.375891 -0.396644 2 1 0 -4.378044 3.213567 -1.393818 3 1 0 -4.029006 4.373216 -0.000379 4 6 0 -3.634670 2.355871 0.343038 5 6 0 -3.211315 2.592997 1.877754 6 6 0 -1.403609 2.462855 2.297638 7 6 0 -0.669721 1.189145 2.927340 8 6 0 -0.070855 0.188290 2.281443 9 1 0 -3.660436 1.364011 -0.077125 10 1 0 -2.893822 3.567358 1.510957 11 1 0 -3.357316 1.501279 1.962153 12 1 0 -1.753356 2.650248 3.293451 13 1 0 -1.344417 1.844570 1.388442 14 1 0 -0.637705 1.183967 3.997438 15 1 0 -0.041555 0.155433 1.208425 16 1 0 0.431883 -0.589527 2.821887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071294 0.000000 3 H 1.073189 1.846155 0.000000 4 C 1.318097 2.074829 2.084014 0.000000 5 C 2.538222 3.528392 2.713886 1.609600 0.000000 6 C 3.866174 4.799758 3.977822 2.968087 1.860388 7 C 5.202561 6.043373 5.476736 4.102535 3.087415 8 C 5.739538 6.419636 6.195747 4.599631 3.975937 9 H 2.068884 2.381071 3.032663 1.077491 2.352375 10 H 2.224356 3.281128 2.054796 1.838638 1.088448 11 H 3.085374 3.903378 3.542700 1.851699 1.104666 12 H 4.391906 5.401556 4.358499 3.511544 2.033008 13 H 3.563627 4.337974 3.940799 2.568961 2.069995 14 H 5.963561 6.868410 6.136348 4.869271 3.619654 15 H 5.365568 5.910075 5.928799 4.301314 4.054269 16 H 6.776287 7.441175 7.245241 5.599724 4.928766 6 7 8 9 10 6 C 0.000000 7 C 1.599204 0.000000 8 C 2.636312 1.333243 0.000000 9 H 3.455463 4.242848 4.453117 0.000000 10 H 2.014827 3.550868 4.469999 2.822133 0.000000 11 H 2.203214 2.872661 3.553409 2.066247 2.164968 12 H 1.071953 1.855565 3.149001 4.080703 2.306304 13 H 1.101098 1.803608 2.272152 2.782583 2.320273 14 H 2.260859 1.070589 2.063330 5.076551 4.117427 15 H 2.892364 2.101862 1.073920 4.026114 4.457374 16 H 3.600125 2.094833 1.072298 5.382160 5.482566 11 12 13 14 15 11 H 0.000000 12 H 2.380162 0.000000 13 H 2.121027 2.108413 0.000000 14 H 3.411649 1.972373 2.782570 0.000000 15 H 3.657004 3.674465 2.140803 3.031809 0.000000 16 H 4.412327 3.936214 3.336889 2.381431 1.839121 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 2.974228 0.322471 -0.319305 2 1 0 3.675547 1.129926 -0.381272 3 1 0 3.237509 -0.625717 -0.747510 4 6 0 1.833546 0.483157 0.321322 5 6 0 0.837127 -0.766658 0.510855 6 6 0 -0.729401 -0.773155 -0.492634 7 6 0 -2.177474 -0.321979 0.014294 8 6 0 -2.731799 0.887866 -0.066545 9 1 0 1.608870 1.441573 0.759440 10 1 0 1.259698 -1.089571 -0.438819 11 1 0 0.386144 -0.134961 1.296896 12 1 0 -0.916348 -1.682814 0.042768 13 1 0 -0.582873 0.317334 -0.534822 14 1 0 -2.764877 -1.114476 0.430308 15 1 0 -2.204234 1.714920 -0.503537 16 1 0 -3.736800 1.053574 0.268620 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2289237 1.3416522 1.2434907 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 205.3944012896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.027688 -0.000746 -0.003445 Ang= -3.20 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=4721888. 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) = -231.285230817 A.U. after 16 cycles NFock= 16 Conv=0.38D-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 -0.002781922 -0.005337306 -0.001423200 2 1 -0.001777864 0.004732676 -0.001455210 3 1 -0.001237922 0.002701160 -0.003585390 4 6 0.021337693 -0.000986293 -0.010294953 5 6 0.029283673 -0.071761502 -0.103530261 6 6 0.009783421 -0.091369535 0.010848951 7 6 -0.015107922 -0.031958970 0.002715108 8 6 -0.006034016 0.015994514 0.006134875 9 1 -0.000680222 -0.000809388 0.003013596 10 1 -0.029352077 0.024082193 0.065547946 11 1 -0.037855752 0.026454576 0.072104907 12 1 0.011586951 0.065710922 -0.010391773 13 1 0.017185792 0.067017743 -0.030494650 14 1 0.002470551 -0.001077386 0.004908481 15 1 0.000854125 -0.003222188 -0.001736374 16 1 0.002325492 -0.000171216 -0.002362052 ------------------------------------------------------------------- Cartesian Forces: Max 0.103530261 RMS 0.032576154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062065989 RMS 0.018828875 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.990 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.63331. Iteration 1 RMS(Cart)= 0.18648654 RMS(Int)= 0.06946809 Iteration 2 RMS(Cart)= 0.15583935 RMS(Int)= 0.03875309 Iteration 3 RMS(Cart)= 0.04043710 RMS(Int)= 0.02581469 Iteration 4 RMS(Cart)= 0.00720611 RMS(Int)= 0.02542504 Iteration 5 RMS(Cart)= 0.00397232 RMS(Int)= 0.02536099 Iteration 6 RMS(Cart)= 0.00284067 RMS(Int)= 0.02533419 Iteration 7 RMS(Cart)= 0.00198775 RMS(Int)= 0.02532040 Iteration 8 RMS(Cart)= 0.00144448 RMS(Int)= 0.02531365 Iteration 9 RMS(Cart)= 0.00103926 RMS(Int)= 0.02531004 Iteration 10 RMS(Cart)= 0.00075839 RMS(Int)= 0.02530818 Iteration 11 RMS(Cart)= 0.00054997 RMS(Int)= 0.02530719 Iteration 12 RMS(Cart)= 0.00040148 RMS(Int)= 0.02530667 Iteration 13 RMS(Cart)= 0.00029200 RMS(Int)= 0.02530639 Iteration 14 RMS(Cart)= 0.00021309 RMS(Int)= 0.02530624 Iteration 15 RMS(Cart)= 0.00015518 RMS(Int)= 0.02530616 Iteration 16 RMS(Cart)= 0.00011320 RMS(Int)= 0.02530612 Iteration 17 RMS(Cart)= 0.00008248 RMS(Int)= 0.02530610 Iteration 18 RMS(Cart)= 0.00006016 RMS(Int)= 0.02530609 Iteration 19 RMS(Cart)= 0.00004385 RMS(Int)= 0.02530608 Iteration 20 RMS(Cart)= 0.00003197 RMS(Int)= 0.02530608 Iteration 21 RMS(Cart)= 0.00002331 RMS(Int)= 0.02530607 Iteration 22 RMS(Cart)= 0.00001700 RMS(Int)= 0.02530607 Iteration 23 RMS(Cart)= 0.00001239 RMS(Int)= 0.02530607 Iteration 24 RMS(Cart)= 0.00000903 RMS(Int)= 0.02530607 Iteration 25 RMS(Cart)= 0.00000659 RMS(Int)= 0.02530607 Iteration 26 RMS(Cart)= 0.00000480 RMS(Int)= 0.02530607 Iteration 27 RMS(Cart)= 0.00000350 RMS(Int)= 0.02530607 Iteration 28 RMS(Cart)= 0.00000255 RMS(Int)= 0.02530607 Iteration 29 RMS(Cart)= 0.00000186 RMS(Int)= 0.02530607 Iteration 30 RMS(Cart)= 0.00000136 RMS(Int)= 0.02530607 Iteration 31 RMS(Cart)= 0.00000099 RMS(Int)= 0.02530607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02445 0.00123 0.00266 0.00000 0.00266 2.02712 R2 2.02803 0.00119 0.00656 0.00000 0.00656 2.03460 R3 2.49084 0.00695 -0.07635 0.00000 -0.07635 2.41449 R4 3.04170 0.00915 0.14321 0.00000 0.14321 3.18492 R5 2.03616 -0.00041 0.01541 0.00000 0.01541 2.05158 R6 3.51562 0.01635 0.65925 0.00000 0.65925 4.17488 R7 2.05687 -0.00909 0.03796 0.00000 0.03796 2.09483 R8 2.08752 -0.01563 0.07133 0.00000 0.07133 2.15885 R9 3.02206 0.01297 0.12182 0.00000 0.12182 3.14388 R10 2.02570 -0.00195 0.00402 0.00000 0.00402 2.02971 R11 2.08077 -0.01153 0.06399 0.00000 0.06399 2.14476 R12 2.51946 -0.01173 -0.04518 0.00000 -0.04518 2.47428 R13 2.02312 0.00499 0.00121 0.00000 0.00121 2.02433 R14 2.02942 0.00186 0.00807 0.00000 0.00807 2.03748 R15 2.02635 0.00002 0.00473 0.00000 0.00473 2.03108 A1 2.07401 -0.00646 -0.02231 0.00000 -0.02293 2.05108 A2 2.09759 0.00381 0.00335 0.00000 0.00274 2.10032 A3 2.11057 0.00265 0.01749 0.00000 0.01687 2.12744 A4 2.09243 0.00855 -0.00233 0.00000 -0.00332 2.08911 A5 2.07889 -0.00157 -0.01707 0.00000 -0.01798 2.06090 A6 2.11029 -0.00708 0.01711 0.00000 0.01602 2.12631 A7 2.04931 -0.04692 -0.41666 0.00000 -0.40450 1.64481 A8 1.45784 0.01608 0.01802 0.00000 0.07701 1.53485 A9 1.46308 0.01998 0.01415 0.00000 0.12294 1.58602 A10 1.42553 -0.00576 -0.01055 0.00000 0.00101 1.42654 A11 1.61285 0.00549 0.15384 0.00000 0.16948 1.78234 A12 2.82081 0.05022 0.35363 0.00000 0.25175 3.07256 A13 2.20247 -0.06207 -0.26220 0.00000 -0.26860 1.93387 A14 1.45091 -0.01487 0.00762 0.00000 0.03557 1.48649 A15 1.47581 -0.01566 0.03196 0.00000 0.04533 1.52114 A16 1.49389 0.01716 0.04366 0.00000 0.07153 1.56543 A17 1.42350 0.01858 -0.03412 0.00000 -0.00939 1.41411 A18 2.65252 0.03681 0.22507 0.00000 0.22740 2.87992 A19 2.23099 -0.00799 0.14865 0.00000 0.14829 2.37928 A20 1.99452 0.00603 -0.10884 0.00000 -0.10917 1.88535 A21 2.05688 0.00186 -0.04094 0.00000 -0.04135 2.01554 A22 2.11679 0.00242 0.02429 0.00000 0.02384 2.14063 A23 2.10710 0.00149 0.01373 0.00000 0.01328 2.12037 A24 2.05850 -0.00394 -0.03918 0.00000 -0.03964 2.01886 D1 -3.05710 0.00156 0.09188 0.00000 0.09120 -2.96590 D2 0.02473 -0.00065 0.02704 0.00000 0.02767 0.05240 D3 0.03541 0.00150 0.03843 0.00000 0.03780 0.07321 D4 3.11723 -0.00070 -0.02641 0.00000 -0.02572 3.09151 D5 -1.88338 0.00124 0.00933 0.00000 0.00884 -1.87454 D6 -0.53743 0.01461 0.13985 0.00000 0.08624 -0.45119 D7 2.83746 -0.02063 -0.26586 0.00000 -0.21292 2.62454 D8 1.31908 0.00328 0.07575 0.00000 0.07603 1.39511 D9 2.66503 0.01665 0.20628 0.00000 0.15344 2.81846 D10 -0.24327 -0.01860 -0.19944 0.00000 -0.14573 -0.38900 D11 -1.72058 0.00181 0.05879 0.00000 0.07553 -1.64505 D12 -3.10630 -0.02462 -0.09456 0.00000 -0.07167 3.10522 D13 -0.40494 0.03117 0.13517 0.00000 0.14358 -0.26136 D14 -3.08572 -0.02563 -0.09278 0.00000 -0.08293 3.11454 D15 1.81175 -0.05206 -0.24614 0.00000 -0.23013 1.58162 D16 -1.77007 0.00373 -0.01641 0.00000 -0.01488 -1.78495 D17 -0.24934 0.02760 0.23105 0.00000 0.20663 -0.04271 D18 -1.63505 0.00118 0.07769 0.00000 0.05943 -1.57563 D19 1.06631 0.05696 0.30742 0.00000 0.27468 1.34098 D20 1.59825 0.00372 0.03111 0.00000 0.03816 1.63641 D21 -1.58738 0.00106 -0.01665 0.00000 -0.00895 -1.59633 D22 2.96257 0.01248 0.16298 0.00000 0.15238 3.11495 D23 -0.22306 0.00981 0.11522 0.00000 0.10527 -0.11779 D24 0.25683 -0.01088 -0.07977 0.00000 -0.07720 0.17963 D25 -2.92880 -0.01355 -0.12753 0.00000 -0.12430 -3.05311 D26 -0.01017 -0.00220 -0.01122 0.00000 -0.01169 -0.02186 D27 3.08765 -0.00297 -0.05887 0.00000 -0.05931 3.02834 D28 -3.10636 0.00046 0.03850 0.00000 0.03894 -3.06743 D29 -0.00854 -0.00030 -0.00916 0.00000 -0.00869 -0.01723 Item Value Threshold Converged? Maximum Force 0.062066 0.000450 NO RMS Force 0.018829 0.000300 NO Maximum Displacement 0.872050 0.001800 NO RMS Displacement 0.311581 0.001200 NO Predicted change in Energy=-4.584962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.802034 3.218612 -0.390186 2 1 0 -3.939659 2.995018 -1.430262 3 1 0 -4.045970 4.213517 -0.058732 4 6 0 -3.466824 2.297305 0.429163 5 6 0 -3.501756 2.600703 2.086647 6 6 0 -1.302683 2.672072 2.286052 7 6 0 -0.701326 1.186406 2.732100 8 6 0 -0.217892 0.136823 2.116451 9 1 0 -3.279656 1.304113 0.032718 10 1 0 -3.355291 3.674328 1.852703 11 1 0 -3.726477 1.501280 2.300842 12 1 0 -1.494492 2.897934 3.318448 13 1 0 -1.250612 2.187142 1.261228 14 1 0 -0.654644 1.155346 3.801862 15 1 0 -0.145467 0.074494 1.042504 16 1 0 0.209118 -0.685923 2.660461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072703 0.000000 3 H 1.076662 1.837698 0.000000 4 C 1.277696 2.041528 2.060417 0.000000 5 C 2.570347 3.565935 2.738610 1.685385 0.000000 6 C 3.702393 4.568252 3.924243 2.876108 2.209249 7 C 4.846950 5.575225 5.304600 3.766377 3.203007 8 C 5.350396 5.882177 6.000420 4.250904 4.105528 9 H 2.029048 2.331325 3.010022 1.085648 2.439078 10 H 2.331911 3.403058 2.102700 1.983708 1.108536 11 H 3.193207 4.024654 3.609140 2.050429 1.142414 12 H 4.379675 5.342145 4.432396 3.549481 2.373771 13 H 3.209494 3.889441 3.696283 2.369823 2.433105 14 H 5.633507 6.445994 5.979773 4.537348 3.624509 15 H 5.030762 5.388870 5.792940 4.043326 4.328584 16 H 6.375044 6.891712 7.035929 5.233630 4.990166 6 7 8 9 10 6 C 0.000000 7 C 1.663669 0.000000 8 C 2.762793 1.309334 0.000000 9 H 3.295035 3.734743 3.883157 0.000000 10 H 2.324975 3.742543 4.735692 2.989312 0.000000 11 H 2.691794 3.071916 3.769074 2.320111 2.249610 12 H 1.074079 1.975410 3.270817 4.064862 2.492743 13 H 1.134960 1.861895 2.449843 2.531007 2.644095 14 H 2.240110 1.071230 2.017114 4.595570 4.175881 15 H 3.103703 2.097632 1.078189 3.514935 4.890623 16 H 3.701602 2.083184 1.074800 4.799668 5.689400 11 12 13 14 15 11 H 0.000000 12 H 2.822751 0.000000 13 H 2.771482 2.190173 0.000000 14 H 3.436407 1.993903 2.806172 0.000000 15 H 4.054968 3.869316 2.394257 3.006918 0.000000 16 H 4.516868 4.022346 3.513285 2.332199 1.822566 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 2.723521 0.554189 -0.348430 2 1 0 3.232653 1.490013 -0.473771 3 1 0 3.215800 -0.332319 -0.710321 4 6 0 1.627498 0.498317 0.305877 5 6 0 0.973191 -1.000755 0.712312 6 6 0 -0.671928 -0.864461 -0.755948 7 6 0 -2.046628 -0.250913 -0.047744 8 6 0 -2.595810 0.929930 0.087774 9 1 0 1.209249 1.426689 0.682473 10 1 0 1.505007 -1.425345 -0.162758 11 1 0 0.494954 -0.557274 1.650247 12 1 0 -0.939395 -1.845945 -0.411279 13 1 0 -0.433395 0.242279 -0.835713 14 1 0 -2.628648 -1.074158 0.314270 15 1 0 -2.142563 1.829750 -0.296131 16 1 0 -3.572732 1.048471 0.519935 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6863260 1.4857645 1.3515942 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 202.8553920760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998932 -0.044209 -0.001982 -0.013266 Ang= -5.30 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=4721911. 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) = -231.352961182 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0040 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 -0.020038430 0.037905127 -0.039386677 2 1 0.004643267 0.006817538 -0.003788017 3 1 -0.001030157 0.000354261 -0.004117756 4 6 0.002058291 -0.035655027 0.065257766 5 6 0.113585966 -0.064430417 -0.128125211 6 6 -0.048654296 -0.155732609 -0.013948665 7 6 -0.019190780 0.024785213 0.042818540 8 6 0.006852359 0.000159048 -0.024698088 9 1 0.001006659 0.001659425 0.012303534 10 1 -0.036075987 -0.009316580 0.057253580 11 1 -0.015175225 0.057895683 0.040796067 12 1 0.011941612 0.058050479 -0.016507772 13 1 0.003819612 0.084453222 0.004831450 14 1 0.000526844 -0.006004179 0.007435157 15 1 -0.001978034 -0.001773287 -0.000030826 16 1 -0.002291702 0.000832104 -0.000093082 ------------------------------------------------------------------- Cartesian Forces: Max 0.155732609 RMS 0.044231544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067140142 RMS 0.021804635 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.01209 0.01293 Eigenvalues --- 0.02681 0.02689 0.02707 0.02728 0.03502 Eigenvalues --- 0.05732 0.06116 0.07590 0.07896 0.09658 Eigenvalues --- 0.10229 0.11758 0.14939 0.15978 0.15987 Eigenvalues --- 0.16000 0.16000 0.16033 0.16686 0.22055 Eigenvalues --- 0.22423 0.24707 0.26440 0.28521 0.29705 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.38447 Eigenvalues --- 0.53916 0.56957 RFO step: Lambda=-1.15785582D-01 EMin= 2.36802976D-03 Quartic linear search produced a step of 0.03974. Iteration 1 RMS(Cart)= 0.10213322 RMS(Int)= 0.03476179 Iteration 2 RMS(Cart)= 0.02513124 RMS(Int)= 0.03058890 Iteration 3 RMS(Cart)= 0.00440372 RMS(Int)= 0.03035642 Iteration 4 RMS(Cart)= 0.00157793 RMS(Int)= 0.03033538 Iteration 5 RMS(Cart)= 0.00066617 RMS(Int)= 0.03033214 Iteration 6 RMS(Cart)= 0.00029037 RMS(Int)= 0.03033157 Iteration 7 RMS(Cart)= 0.00012732 RMS(Int)= 0.03033146 Iteration 8 RMS(Cart)= 0.00005621 RMS(Int)= 0.03033144 Iteration 9 RMS(Cart)= 0.00002481 RMS(Int)= 0.03033144 Iteration 10 RMS(Cart)= 0.00001096 RMS(Int)= 0.03033144 Iteration 11 RMS(Cart)= 0.00000484 RMS(Int)= 0.03033144 Iteration 12 RMS(Cart)= 0.00000214 RMS(Int)= 0.03033144 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.03033144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02712 0.00166 0.00011 0.00283 0.00294 2.03005 R2 2.03460 -0.00071 0.00026 -0.00102 -0.00076 2.03384 R3 2.41449 0.06714 -0.00303 0.08356 0.08053 2.49502 R4 3.18492 -0.03204 0.00569 -0.06253 -0.05683 3.12808 R5 2.05158 -0.00584 0.00061 -0.00996 -0.00934 2.04223 R6 4.17488 -0.04861 0.02620 -0.11431 -0.08811 4.08676 R7 2.09483 -0.02587 0.00151 -0.04501 -0.04350 2.05133 R8 2.15885 -0.04508 0.00283 -0.07868 -0.07585 2.08300 R9 3.14388 -0.01507 0.00484 -0.02818 -0.02333 3.12054 R10 2.02971 -0.00579 0.00016 -0.00978 -0.00962 2.02009 R11 2.14476 -0.04027 0.00254 -0.06944 -0.06690 2.07786 R12 2.47428 0.01325 -0.00180 0.01496 0.01317 2.48745 R13 2.02433 0.00762 0.00005 0.01341 0.01345 2.03779 R14 2.03748 0.00000 0.00032 0.00022 0.00054 2.03802 R15 2.03108 -0.00159 0.00019 -0.00270 -0.00251 2.02857 A1 2.05108 -0.00682 -0.00091 -0.02170 -0.02273 2.02835 A2 2.10032 0.00564 0.00011 0.01799 0.01797 2.11829 A3 2.12744 0.00170 0.00067 0.00622 0.00676 2.13420 A4 2.08911 0.01468 -0.00013 0.03748 0.03732 2.12642 A5 2.06090 0.00376 -0.00071 0.01379 0.01306 2.07397 A6 2.12631 -0.01810 0.00064 -0.05012 -0.04953 2.07678 A7 1.64481 0.01914 -0.01608 0.04176 0.03368 1.67849 A8 1.53485 0.03080 0.00306 0.17553 0.14100 1.67585 A9 1.58602 0.02386 0.00489 0.14636 0.11367 1.69969 A10 1.42654 0.01767 0.00004 0.06984 0.03982 1.46636 A11 1.78234 0.00708 0.00674 0.03805 0.01682 1.79916 A12 3.07256 -0.01117 0.01001 -0.03056 -0.20972 2.86284 A13 1.93387 -0.02843 -0.01067 -0.08482 -0.09655 1.83733 A14 1.48649 -0.00191 0.00141 -0.01928 0.01361 1.50009 A15 1.52114 -0.01011 0.00180 -0.03140 0.00482 1.52596 A16 1.56543 0.01479 0.00284 0.08824 0.07953 1.64496 A17 1.41411 0.03310 -0.00037 0.15893 0.14774 1.56186 A18 2.87992 0.03942 0.00904 0.20147 0.14061 3.02053 A19 2.37928 -0.03631 0.00589 -0.09062 -0.08474 2.29454 A20 1.88535 0.02357 -0.00434 0.06207 0.05772 1.94306 A21 2.01554 0.01267 -0.00164 0.02815 0.02650 2.04204 A22 2.14063 0.00173 0.00095 0.00580 0.00671 2.14733 A23 2.12037 -0.00149 0.00053 -0.00330 -0.00282 2.11755 A24 2.01886 0.00002 -0.00158 -0.00131 -0.00292 2.01594 D1 -2.96590 -0.00683 0.00362 -0.03168 -0.02821 -2.99411 D2 0.05240 -0.00509 0.00110 -0.02505 -0.02380 0.02860 D3 0.07321 -0.00102 0.00150 -0.00341 -0.00205 0.07116 D4 3.09151 0.00072 -0.00102 0.00323 0.00236 3.09386 D5 -1.87454 -0.00164 0.00035 -0.00671 -0.00481 -1.87935 D6 -0.45119 0.01767 0.00343 0.07552 0.04846 -0.40273 D7 2.62454 -0.01124 -0.00846 -0.05779 -0.03760 2.58694 D8 1.39511 -0.00515 0.00302 -0.01856 -0.01380 1.38131 D9 2.81846 0.01415 0.00610 0.06367 0.03947 2.85794 D10 -0.38900 -0.01475 -0.00579 -0.06964 -0.04658 -0.43558 D11 -1.64505 -0.00506 0.00300 -0.01055 -0.00786 -1.65292 D12 3.10522 -0.02303 -0.00285 -0.10635 -0.10344 3.00178 D13 -0.26136 0.03006 0.00571 0.15853 0.15771 -0.10364 D14 3.11454 -0.03487 -0.00330 -0.18794 -0.14993 2.96461 D15 1.58162 -0.05284 -0.00915 -0.28374 -0.24550 1.33612 D16 -1.78495 0.00025 -0.00059 -0.01886 0.01565 -1.76930 D17 -0.04271 0.02415 0.00821 0.15177 0.11911 0.07640 D18 -1.57563 0.00618 0.00236 0.05597 0.02354 -1.55209 D19 1.34098 0.05927 0.01092 0.32085 0.28469 1.62567 D20 1.63641 0.00091 0.00152 0.01350 0.01367 1.65007 D21 -1.59633 0.00152 -0.00036 0.01148 0.00971 -1.58662 D22 3.11495 0.00567 0.00606 0.03002 0.05275 -3.11549 D23 -0.11779 0.00628 0.00418 0.02800 0.04880 -0.06899 D24 0.17963 -0.00710 -0.00307 -0.03313 -0.05143 0.12820 D25 -3.05311 -0.00649 -0.00494 -0.03515 -0.05538 -3.10849 D26 -0.02186 -0.00176 -0.00046 -0.01261 -0.01303 -0.03489 D27 3.02834 0.00186 -0.00236 0.00358 0.00126 3.02960 D28 -3.06743 -0.00256 0.00155 -0.01113 -0.00963 -3.07705 D29 -0.01723 0.00106 -0.00035 0.00505 0.00467 -0.01256 Item Value Threshold Converged? Maximum Force 0.067140 0.000450 NO RMS Force 0.021805 0.000300 NO Maximum Displacement 0.384459 0.001800 NO RMS Displacement 0.118523 0.001200 NO Predicted change in Energy=-7.369797D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787457 3.160906 -0.424046 2 1 0 -3.905174 2.921887 -1.464740 3 1 0 -4.068636 4.157403 -0.130333 4 6 0 -3.399546 2.251019 0.450508 5 6 0 -3.410914 2.544907 2.079480 6 6 0 -1.265062 2.692689 2.303999 7 6 0 -0.770468 1.184337 2.759095 8 6 0 -0.319594 0.166140 2.057214 9 1 0 -3.172539 1.254382 0.099647 10 1 0 -3.363077 3.626479 2.000353 11 1 0 -3.625816 1.514836 2.407791 12 1 0 -1.467852 3.014342 3.303072 13 1 0 -1.183636 2.390589 1.249896 14 1 0 -0.756282 1.083490 3.832625 15 1 0 -0.235349 0.184470 0.982190 16 1 0 0.055739 -0.718705 2.535245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.076260 1.825887 0.000000 4 C 1.320308 2.091387 2.102227 0.000000 5 C 2.605549 3.598320 2.813542 1.655310 0.000000 6 C 3.744854 4.607181 3.991414 2.861211 2.162621 7 C 4.810554 5.539516 5.297719 3.657791 3.047127 8 C 5.210696 5.731901 5.896682 4.051460 3.900678 9 H 2.070559 2.400965 3.046869 1.080704 2.375293 10 H 2.504909 3.577316 2.306407 2.072496 1.085517 11 H 3.279478 4.129689 3.690708 2.103359 1.102278 12 H 4.392432 5.355476 4.456336 3.528630 2.343723 13 H 3.189883 3.880502 3.653750 2.359822 2.381762 14 H 5.623427 6.430964 6.010463 4.448448 3.500904 15 H 4.842948 5.191198 5.631696 3.816472 4.106084 16 H 6.211195 6.703926 6.920420 5.010428 4.782946 6 7 8 9 10 6 C 0.000000 7 C 1.651321 0.000000 8 C 2.708923 1.316301 0.000000 9 H 3.250594 3.584343 3.627070 0.000000 10 H 2.316426 3.641615 4.608683 3.045625 0.000000 11 H 2.640316 2.895799 3.587895 2.366606 2.166581 12 H 1.068987 2.032529 3.314048 4.033032 2.379846 13 H 1.099557 1.975710 2.519227 2.563157 2.615448 14 H 2.277077 1.078350 2.045559 4.450014 4.076689 15 H 3.016397 2.107956 1.078475 3.248181 4.760962 16 H 3.665460 2.086695 1.073471 4.499666 5.554731 11 12 13 14 15 11 H 0.000000 12 H 2.776121 0.000000 13 H 2.841110 2.164573 0.000000 14 H 3.232713 2.124841 2.926026 0.000000 15 H 3.911199 3.861830 2.416170 3.033906 0.000000 16 H 4.307992 4.104452 3.585510 2.364419 1.820010 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 2.725638 0.536542 -0.321459 2 1 0 3.236067 1.470076 -0.469814 3 1 0 3.248284 -0.347500 -0.643402 4 6 0 1.561091 0.480858 0.298171 5 6 0 0.862186 -0.960442 0.715589 6 6 0 -0.702363 -0.900786 -0.776241 7 6 0 -2.010340 -0.247184 -0.008868 8 6 0 -2.451089 0.991174 0.060843 9 1 0 1.106441 1.400944 0.636779 10 1 0 1.386670 -1.559245 -0.022449 11 1 0 0.350905 -0.611133 1.627505 12 1 0 -0.924835 -1.901571 -0.473473 13 1 0 -0.356035 0.112106 -1.027503 14 1 0 -2.627105 -1.012084 0.435394 15 1 0 -1.942654 1.823000 -0.400317 16 1 0 -3.388471 1.224436 0.529075 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5186569 1.5646479 1.4121173 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 204.1234031079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.011462 0.003994 0.009654 Ang= 1.78 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=4722109. 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) = -231.445292781 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0047 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 -0.001948904 -0.002348258 0.000535136 2 1 0.004902824 0.002423059 -0.001011716 3 1 -0.000331803 -0.001095770 -0.000223673 4 6 -0.015652856 0.008763592 0.036081083 5 6 0.113951916 -0.039252354 -0.120373537 6 6 -0.068442733 -0.164881695 0.003347690 7 6 -0.010873318 0.031688310 0.019707589 8 6 0.003609238 0.004810335 -0.013423671 9 1 0.001163015 0.001179255 0.007214958 10 1 -0.035674738 -0.006460442 0.044155262 11 1 -0.015771541 0.039512819 0.034831712 12 1 0.019024085 0.056538753 -0.015751158 13 1 0.011880589 0.072233801 0.002658340 14 1 -0.001675583 -0.002784180 0.000864536 15 1 -0.001417311 0.000430236 0.001091504 16 1 -0.002742880 -0.000757462 0.000295945 ------------------------------------------------------------------- Cartesian Forces: Max 0.164881695 RMS 0.040780781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050556809 RMS 0.017651624 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= -9.23D-02 DEPred=-7.37D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 8.4853D-01 1.9420D+00 Trust test= 1.25D+00 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00867 0.01246 Eigenvalues --- 0.01294 0.02685 0.02690 0.02699 0.02715 Eigenvalues --- 0.06064 0.06536 0.07438 0.07780 0.08374 Eigenvalues --- 0.10129 0.11141 0.12223 0.15911 0.15993 Eigenvalues --- 0.16000 0.16005 0.16057 0.16251 0.21662 Eigenvalues --- 0.22058 0.24082 0.25787 0.28545 0.30151 Eigenvalues --- 0.37151 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.38567 Eigenvalues --- 0.53991 0.78079 RFO step: Lambda=-7.87996997D-02 EMin= 2.36690864D-03 Quartic linear search produced a step of 1.31667. Iteration 1 RMS(Cart)= 0.16396108 RMS(Int)= 0.09991665 Iteration 2 RMS(Cart)= 0.06380275 RMS(Int)= 0.08309336 Iteration 3 RMS(Cart)= 0.01635644 RMS(Int)= 0.08648356 Iteration 4 RMS(Cart)= 0.00532837 RMS(Int)= 0.08857138 Iteration 5 RMS(Cart)= 0.00168877 RMS(Int)= 0.08934348 Iteration 6 RMS(Cart)= 0.00049741 RMS(Int)= 0.08960759 Iteration 7 RMS(Cart)= 0.00016511 RMS(Int)= 0.08969587 Iteration 8 RMS(Cart)= 0.00005208 RMS(Int)= 0.08972518 Iteration 9 RMS(Cart)= 0.00001744 RMS(Int)= 0.08973488 Iteration 10 RMS(Cart)= 0.00000568 RMS(Int)= 0.08973809 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.08973916 Iteration 12 RMS(Cart)= 0.00000062 RMS(Int)= 0.08973951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00010 0.00387 -0.00214 0.00173 2.03178 R2 2.03384 -0.00099 -0.00100 -0.00335 -0.00435 2.02949 R3 2.49502 -0.00101 0.10603 -0.02900 0.07703 2.57205 R4 3.12808 -0.04358 -0.07483 -0.15360 -0.22843 2.89966 R5 2.04223 -0.00319 -0.01230 -0.00748 -0.01978 2.02246 R6 4.08676 -0.05056 -0.11602 -0.24773 -0.36375 3.72302 R7 2.05133 -0.01123 -0.05727 -0.02031 -0.07759 1.97374 R8 2.08300 -0.02348 -0.09986 -0.04950 -0.14937 1.93364 R9 3.12054 -0.03207 -0.03072 -0.12615 -0.15687 2.96367 R10 2.02009 -0.00132 -0.01267 0.00040 -0.01227 2.00782 R11 2.07786 -0.02151 -0.08809 -0.04520 -0.13329 1.94458 R12 2.48745 0.00276 0.01734 0.00368 0.02101 2.50846 R13 2.03779 0.00110 0.01772 -0.00286 0.01485 2.05264 R14 2.03802 -0.00119 0.00071 -0.00481 -0.00410 2.03392 R15 2.02857 -0.00020 -0.00331 0.00014 -0.00317 2.02540 A1 2.02835 -0.00068 -0.02993 0.01625 -0.01401 2.01434 A2 2.11829 0.00158 0.02366 -0.00565 0.01768 2.13598 A3 2.13420 -0.00063 0.00890 -0.01054 -0.00196 2.13223 A4 2.12642 0.00644 0.04914 0.00679 0.05576 2.18218 A5 2.07397 0.00350 0.01720 0.01028 0.02739 2.10136 A6 2.07678 -0.00961 -0.06522 -0.01492 -0.08037 1.99641 A7 1.67849 0.01371 0.04434 0.08001 0.11592 1.79441 A8 1.67585 0.01544 0.18565 -0.00600 0.15705 1.83290 A9 1.69969 0.01219 0.14966 -0.00912 0.12728 1.82697 A10 1.46636 0.01708 0.05243 0.11576 0.14246 1.60883 A11 1.79916 -0.00016 0.02215 -0.00116 -0.00177 1.79739 A12 2.86284 -0.03610 -0.27614 -0.06024 -0.37550 2.48734 A13 1.83733 -0.01442 -0.12712 0.00111 -0.09778 1.73955 A14 1.50009 0.01226 0.01791 0.06082 0.10142 1.60151 A15 1.52596 0.00816 0.00635 0.04347 0.08224 1.60820 A16 1.64496 0.02129 0.10471 0.17278 0.24260 1.88755 A17 1.56186 0.03245 0.19453 0.18151 0.34235 1.90421 A18 3.02053 0.00074 0.18514 -0.01860 -0.55484 2.46570 A19 2.29454 -0.02252 -0.11157 -0.06662 -0.17817 2.11637 A20 1.94306 0.01332 0.07599 0.03688 0.11290 2.05596 A21 2.04204 0.00925 0.03489 0.03126 0.06620 2.10823 A22 2.14733 -0.00083 0.00883 -0.01292 -0.00425 2.14308 A23 2.11755 0.00003 -0.00371 0.00326 -0.00061 2.11695 A24 2.01594 0.00100 -0.00384 0.01039 0.00638 2.02232 D1 -2.99411 -0.00602 -0.03714 -0.01813 -0.05607 -3.05018 D2 0.02860 -0.00347 -0.03134 0.00201 -0.02854 0.00006 D3 0.07116 -0.00179 -0.00270 -0.01644 -0.01993 0.05123 D4 3.09386 0.00076 0.00310 0.00370 0.00760 3.10146 D5 -1.87935 -0.00347 -0.00634 -0.01827 -0.02479 -1.90414 D6 -0.40273 0.01662 0.06380 0.10575 0.17094 -0.23179 D7 2.58694 -0.00727 -0.04951 -0.02864 -0.08101 2.50593 D8 1.38131 -0.00689 -0.01817 -0.04012 -0.05736 1.32396 D9 2.85794 0.01320 0.05197 0.08391 0.13837 2.99631 D10 -0.43558 -0.01069 -0.06134 -0.05048 -0.11358 -0.54916 D11 -1.65292 -0.00288 -0.01035 -0.01031 -0.01759 -1.67051 D12 3.00178 -0.02907 -0.13619 -0.20600 -0.28706 2.71472 D13 -0.10364 0.03377 0.20765 0.18992 0.34936 0.24572 D14 2.96461 -0.01886 -0.19740 -0.00807 -0.20088 2.76374 D15 1.33612 -0.04506 -0.32324 -0.20375 -0.47035 0.86578 D16 -1.76930 0.01778 0.02061 0.19217 0.16608 -1.60322 D17 0.07640 0.01320 0.15683 0.00027 0.14867 0.22507 D18 -1.55209 -0.01300 0.03099 -0.19541 -0.12080 -1.67289 D19 1.62567 0.04984 0.37484 0.20051 0.51562 2.14129 D20 1.65007 -0.00024 0.01799 -0.01236 0.00141 1.65149 D21 -1.58662 0.00130 0.01279 0.01094 0.01935 -1.56727 D22 -3.11549 0.01736 0.06945 0.09742 0.14333 -2.97215 D23 -0.06899 0.01890 0.06425 0.12072 0.16127 0.09227 D24 0.12820 -0.01791 -0.06772 -0.10711 -0.14682 -0.01862 D25 -3.10849 -0.01637 -0.07292 -0.08381 -0.12889 3.04580 D26 -0.03489 -0.00006 -0.01716 0.02208 0.00504 -0.02986 D27 3.02960 0.00324 0.00166 0.03449 0.03628 3.06588 D28 -3.07705 -0.00172 -0.01267 -0.00214 -0.01493 -3.09198 D29 -0.01256 0.00158 0.00615 0.01028 0.01631 0.00375 Item Value Threshold Converged? Maximum Force 0.050557 0.000450 NO RMS Force 0.017652 0.000300 NO Maximum Displacement 0.603538 0.001800 NO RMS Displacement 0.212151 0.001200 NO Predicted change in Energy=-1.242797D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.747741 3.045693 -0.410516 2 1 0 -3.867619 2.770309 -1.442886 3 1 0 -4.056788 4.043450 -0.160794 4 6 0 -3.279572 2.176276 0.526204 5 6 0 -3.191608 2.465598 2.030543 6 6 0 -1.251754 2.634677 2.330222 7 6 0 -0.930328 1.174876 2.804831 8 6 0 -0.508754 0.250082 1.950972 9 1 0 -3.013751 1.176431 0.252238 10 1 0 -3.335107 3.496559 2.116699 11 1 0 -3.416754 1.574161 2.479609 12 1 0 -1.404261 3.236887 3.192183 13 1 0 -1.063387 2.709968 1.321391 14 1 0 -0.993094 0.962584 3.868242 15 1 0 -0.391696 0.439111 0.897882 16 1 0 -0.223450 -0.727491 2.285179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075172 0.000000 3 H 1.073960 1.816709 0.000000 4 C 1.361071 2.139157 2.135970 0.000000 5 C 2.569934 3.551697 2.835508 1.534431 0.000000 6 C 3.729683 4.593201 4.007246 2.752574 1.970135 7 C 4.666501 5.405200 5.176717 3.422556 2.716408 8 C 4.887035 5.399240 5.606937 3.663007 3.480309 9 H 2.114740 2.478505 3.078688 1.070238 2.203623 10 H 2.600070 3.671737 2.450895 2.067827 1.044460 11 H 3.260028 4.125532 3.671343 2.048695 1.023236 12 H 4.302080 5.269695 4.350734 3.427700 2.266915 13 H 3.212160 3.938094 3.596595 2.414255 2.256533 14 H 5.498654 6.303875 5.925460 4.227321 3.235684 15 H 4.446258 4.795385 5.248328 3.390533 3.637179 16 H 5.824458 6.277981 6.590837 4.567903 4.366992 6 7 8 9 10 6 C 0.000000 7 C 1.568307 0.000000 8 C 2.526296 1.327420 0.000000 9 H 3.090167 3.294902 3.165253 0.000000 10 H 2.264685 3.412727 4.307593 2.993740 0.000000 11 H 2.415416 2.539195 3.238689 2.298212 1.958056 12 H 1.062493 2.150941 3.356120 3.934363 2.225368 13 H 1.029025 2.138880 2.599044 2.701619 2.532184 14 H 2.286548 1.086209 2.101944 4.147802 3.869620 15 H 2.758950 2.113747 1.076306 2.799226 4.415560 16 H 3.516192 2.094925 1.071793 3.942530 5.249133 11 12 13 14 15 11 H 0.000000 12 H 2.706020 0.000000 13 H 2.858297 1.973247 0.000000 14 H 2.859450 2.408021 3.089456 0.000000 15 H 3.597383 3.757213 2.405684 3.075506 0.000000 16 H 3.941141 4.234768 3.667493 2.440244 1.820401 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 2.678148 0.467695 -0.261274 2 1 0 3.207132 1.388702 -0.428356 3 1 0 3.216772 -0.425874 -0.515853 4 6 0 1.429171 0.431999 0.278443 5 6 0 0.665724 -0.846608 0.648297 6 6 0 -0.755354 -0.916586 -0.714447 7 6 0 -1.921446 -0.238979 0.085969 8 6 0 -2.166851 1.061044 -0.022473 9 1 0 0.932781 1.338800 0.555423 10 1 0 1.197184 -1.620922 0.191260 11 1 0 0.154533 -0.605767 1.501345 12 1 0 -0.849809 -1.969611 -0.609051 13 1 0 -0.287743 -0.206545 -1.294165 14 1 0 -2.569665 -0.879857 0.676678 15 1 0 -1.572537 1.717349 -0.634428 16 1 0 -3.005003 1.512334 0.470050 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8395290 1.7743397 1.5776434 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 211.4947848385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 0.026856 0.006466 0.018075 Ang= 3.78 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=4722801. 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) = -231.585830884 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0032 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 0.016162469 -0.030422290 0.031072457 2 1 0.004266819 -0.001361048 0.001610053 3 1 -0.000228985 -0.000239124 0.002772131 4 6 -0.025412458 0.032010935 -0.015949065 5 6 0.110504343 0.015561046 -0.089281064 6 6 -0.109792629 -0.108186893 0.045668828 7 6 0.016498226 0.027495830 -0.019268335 8 6 -0.000480937 0.001563056 0.010434309 9 1 0.001554118 -0.002859143 -0.004775320 10 1 -0.035215890 0.016230306 0.032851708 11 1 -0.027023556 -0.016970447 0.048143271 12 1 0.025193284 0.030158646 -0.009330979 13 1 0.029417496 0.035528989 -0.026953403 14 1 -0.002709386 0.002499239 -0.008677659 15 1 0.000289873 0.001909954 0.002157791 16 1 -0.003022788 -0.002919056 -0.000474725 ------------------------------------------------------------------- Cartesian Forces: Max 0.110504343 RMS 0.036067189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051804156 RMS 0.014984339 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= -1.41D-01 DEPred=-1.24D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 1.4270D+00 4.2509D+00 Trust test= 1.13D+00 RLast= 1.42D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00240 0.01263 0.01303 Eigenvalues --- 0.02667 0.02683 0.02687 0.02704 0.03289 Eigenvalues --- 0.05599 0.06209 0.06904 0.07111 0.08914 Eigenvalues --- 0.10178 0.10691 0.11726 0.15975 0.15993 Eigenvalues --- 0.16000 0.16015 0.16050 0.16354 0.20926 Eigenvalues --- 0.22094 0.23120 0.24726 0.28717 0.29125 Eigenvalues --- 0.37228 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37252 0.43291 Eigenvalues --- 0.53993 0.77009 RFO step: Lambda=-5.28992371D-02 EMin= 2.36795384D-03 Quartic linear search produced a step of 0.43672. Iteration 1 RMS(Cart)= 0.07590577 RMS(Int)= 0.02971024 Iteration 2 RMS(Cart)= 0.04277152 RMS(Int)= 0.00732859 Iteration 3 RMS(Cart)= 0.00071581 RMS(Int)= 0.00731014 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00731014 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00731014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 -0.00167 0.00075 -0.00311 -0.00235 2.02943 R2 2.02949 0.00049 -0.00190 0.00198 0.00008 2.02957 R3 2.57205 -0.05180 0.03364 -0.04992 -0.01628 2.55577 R4 2.89966 -0.01369 -0.09976 -0.01117 -0.11093 2.78872 R5 2.02246 0.00428 -0.00864 0.01045 0.00182 2.02427 R6 3.72302 -0.04593 -0.15886 -0.17403 -0.33289 3.39013 R7 1.97374 0.02357 -0.03388 0.05664 0.02276 1.99650 R8 1.93364 0.04186 -0.06523 0.10701 0.04178 1.97542 R9 2.96367 -0.03106 -0.06851 -0.07626 -0.14477 2.81890 R10 2.00782 0.00591 -0.00536 0.01300 0.00764 2.01546 R11 1.94458 0.03441 -0.05821 0.08789 0.02968 1.97426 R12 2.50846 -0.00920 0.00918 -0.00998 -0.00080 2.50766 R13 2.05264 -0.00883 0.00649 -0.01940 -0.01292 2.03972 R14 2.03392 -0.00174 -0.00179 -0.00366 -0.00545 2.02848 R15 2.02540 0.00171 -0.00138 0.00340 0.00201 2.02741 A1 2.01434 0.00386 -0.00612 0.01130 0.00496 2.01930 A2 2.13598 -0.00228 0.00772 -0.00719 0.00032 2.13630 A3 2.13223 -0.00152 -0.00086 -0.00360 -0.00467 2.12756 A4 2.18218 -0.00204 0.02435 -0.00120 0.02291 2.20509 A5 2.10136 -0.00265 0.01196 -0.02133 -0.00959 2.09177 A6 1.99641 0.00488 -0.03510 0.02411 -0.01125 1.98516 A7 1.79441 -0.00332 0.05063 0.02045 0.05596 1.85037 A8 1.83290 0.00790 0.06859 0.06763 0.12153 1.95443 A9 1.82697 0.00990 0.05559 0.06832 0.12209 1.94906 A10 1.60883 0.01699 0.06222 0.08375 0.12908 1.73791 A11 1.79739 0.00032 -0.00077 0.00745 -0.00413 1.79326 A12 2.48734 -0.02690 -0.16399 -0.19648 -0.35369 2.13365 A13 1.73955 0.01007 -0.04270 0.06270 0.02285 1.76239 A14 1.60151 0.01175 0.04429 0.06518 0.10521 1.70673 A15 1.60820 0.01373 0.03592 0.08098 0.11291 1.72111 A16 1.88755 0.00698 0.10595 -0.00072 0.09483 1.98238 A17 1.90421 0.00423 0.14951 -0.03244 0.10595 2.01016 A18 2.46570 -0.02062 -0.24231 -0.02047 -0.30337 2.16233 A19 2.11637 0.01206 -0.07781 0.04847 -0.02954 2.08683 A20 2.05596 -0.00747 0.04930 -0.02668 0.02243 2.07838 A21 2.10823 -0.00439 0.02891 -0.01962 0.00908 2.11732 A22 2.14308 -0.00307 -0.00186 -0.01242 -0.01446 2.12862 A23 2.11695 0.00216 -0.00026 0.00957 0.00912 2.12607 A24 2.02232 0.00100 0.00279 0.00348 0.00608 2.02840 D1 -3.05018 -0.00421 -0.02449 -0.03323 -0.05797 -3.10815 D2 0.00006 -0.00129 -0.01247 -0.00984 -0.02206 -0.02200 D3 0.05123 -0.00215 -0.00870 -0.01698 -0.02594 0.02529 D4 3.10146 0.00076 0.00332 0.00640 0.00997 3.11144 D5 -1.90414 -0.00416 -0.01083 -0.01766 -0.02935 -1.93349 D6 -0.23179 0.01501 0.07465 0.09496 0.17641 -0.05538 D7 2.50593 -0.00653 -0.03538 -0.05464 -0.09648 2.40945 D8 1.32396 -0.00659 -0.02505 -0.03776 -0.06333 1.26063 D9 2.99631 0.01258 0.06043 0.07486 0.14244 3.13874 D10 -0.54916 -0.00896 -0.04960 -0.07475 -0.13045 -0.67962 D11 -1.67051 0.00224 -0.00768 0.02477 0.02064 -1.64986 D12 2.71472 -0.00802 -0.12536 0.00744 -0.10539 2.60933 D13 0.24572 0.01023 0.15257 0.01379 0.16181 0.40752 D14 2.76374 -0.00976 -0.08773 -0.06780 -0.16054 2.60320 D15 0.86578 -0.02001 -0.20541 -0.08514 -0.28658 0.57920 D16 -1.60322 -0.00176 0.07253 -0.07878 -0.01938 -1.62260 D17 0.22507 0.01191 0.06493 0.10707 0.17259 0.39766 D18 -1.67289 0.00166 -0.05276 0.08974 0.04655 -1.62634 D19 2.14129 0.01991 0.22518 0.09609 0.31375 2.45505 D20 1.65149 0.00015 0.00062 0.00239 0.00285 1.65433 D21 -1.56727 0.00300 0.00845 0.03328 0.04164 -1.52563 D22 -2.97215 0.01761 0.06260 0.09366 0.15162 -2.82054 D23 0.09227 0.02045 0.07043 0.12454 0.19041 0.28269 D24 -0.01862 -0.01919 -0.06412 -0.10113 -0.16057 -0.17919 D25 3.04580 -0.01635 -0.05629 -0.07024 -0.12177 2.92403 D26 -0.02986 0.00242 0.00220 0.02899 0.03113 0.00127 D27 3.06588 0.00470 0.01584 0.04618 0.06196 3.12784 D28 -3.09198 -0.00040 -0.00652 -0.00263 -0.00909 -3.10108 D29 0.00375 0.00188 0.00712 0.01456 0.02174 0.02550 Item Value Threshold Converged? Maximum Force 0.051804 0.000450 NO RMS Force 0.014984 0.000300 NO Maximum Displacement 0.254095 0.001800 NO RMS Displacement 0.100247 0.001200 NO Predicted change in Energy=-6.576971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708388 2.982796 -0.386939 2 1 0 -3.806677 2.686693 -1.414549 3 1 0 -4.032387 3.980556 -0.156752 4 6 0 -3.217569 2.153870 0.562329 5 6 0 -3.081753 2.454615 2.000690 6 6 0 -1.320061 2.576924 2.316671 7 6 0 -1.016237 1.189475 2.772568 8 6 0 -0.573994 0.294917 1.897865 9 1 0 -2.929717 1.155611 0.301397 10 1 0 -3.369999 3.445655 2.226409 11 1 0 -3.366547 1.642114 2.593547 12 1 0 -1.364693 3.286975 3.111238 13 1 0 -1.002888 2.805847 1.347929 14 1 0 -1.127555 0.944495 3.817863 15 1 0 -0.424615 0.537771 0.863000 16 1 0 -0.332583 -0.709145 2.188734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.074005 1.818537 0.000000 4 C 1.352453 2.130492 2.125508 0.000000 5 C 2.524364 3.499033 2.808337 1.475728 0.000000 6 C 3.630199 4.485233 3.929977 2.618631 1.793979 7 C 4.521743 5.249778 5.046604 3.265130 2.542190 8 C 4.719052 5.209887 5.455811 3.496835 3.311151 9 H 2.102080 2.461248 3.066936 1.071198 2.144323 10 H 2.675506 3.744768 2.530678 2.112133 1.056502 11 H 3.285967 4.165296 3.670940 2.099984 1.045345 12 H 4.221691 5.177487 4.275209 3.348733 2.207812 13 H 3.218821 3.937857 3.580764 2.438658 2.207065 14 H 5.338139 6.131157 5.783881 4.053301 3.066182 15 H 4.280615 4.609061 5.090057 3.240798 3.468287 16 H 5.626773 6.048529 6.417410 4.377807 4.195554 6 7 8 9 10 6 C 0.000000 7 C 1.491699 0.000000 8 C 2.437123 1.326996 0.000000 9 H 2.944903 3.125578 2.973035 0.000000 10 H 2.228248 3.305879 4.225250 3.023875 0.000000 11 H 2.266856 2.400185 3.177620 2.383581 1.840533 12 H 1.066537 2.153050 3.324137 3.858396 2.197580 13 H 1.044732 2.154631 2.605984 2.744299 2.604668 14 H 2.226086 1.079374 2.101136 3.957005 3.717134 15 H 2.659536 2.102662 1.073424 2.640579 4.357748 16 H 3.433617 2.100715 1.072858 3.712743 5.146813 11 12 13 14 15 11 H 0.000000 12 H 2.642157 0.000000 13 H 2.914228 1.863235 0.000000 14 H 2.645507 2.458203 3.095278 0.000000 15 H 3.587385 3.673751 2.390341 3.064435 0.000000 16 H 3.859693 4.229094 3.675790 2.453684 1.822317 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 2.614583 0.467837 -0.217334 2 1 0 3.125275 1.399994 -0.370953 3 1 0 3.169841 -0.415107 -0.473427 4 6 0 1.356685 0.403254 0.275263 5 6 0 0.589998 -0.825720 0.557380 6 6 0 -0.728584 -0.876561 -0.657989 7 6 0 -1.840603 -0.235912 0.102370 8 6 0 -2.062939 1.065153 -0.034439 9 1 0 0.843163 1.303575 0.545787 10 1 0 1.120366 -1.695615 0.277760 11 1 0 0.068504 -0.756588 1.460713 12 1 0 -0.817033 -1.936912 -0.731011 13 1 0 -0.288466 -0.276785 -1.391494 14 1 0 -2.471408 -0.850209 0.726688 15 1 0 -1.464888 1.678916 -0.680866 16 1 0 -2.860191 1.560422 0.485294 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1587556 1.9228870 1.6891837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0326714583 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= 9.89D-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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005562 0.002988 0.003566 Ang= -0.83 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=4723112. 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) = -231.650609008 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0021 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 0.015459704 -0.022481859 0.028229294 2 1 0.002713663 -0.001719411 0.001233628 3 1 -0.000556965 -0.000098016 0.002047927 4 6 -0.027255711 0.016963049 -0.035095649 5 6 0.080543596 0.021725699 -0.018901291 6 6 -0.101034894 -0.036896971 0.018507041 7 6 0.030395891 -0.001486249 -0.019247936 8 6 -0.001247613 -0.004641973 0.014315046 9 1 0.001641412 -0.002234335 -0.005274150 10 1 -0.023537916 0.008421869 0.011848200 11 1 -0.020126002 -0.008858267 0.020935559 12 1 0.020694786 0.013504123 -0.001529416 13 1 0.025662944 0.016618278 -0.012295732 14 1 -0.002806102 0.001509230 -0.004527662 15 1 0.001381147 0.001204587 0.000429634 16 1 -0.001927942 -0.001529754 -0.000674495 ------------------------------------------------------------------- Cartesian Forces: Max 0.101034894 RMS 0.024167560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043403344 RMS 0.010624682 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= -6.48D-02 DEPred=-6.58D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-01 DXNew= 2.4000D+00 2.8963D+00 Trust test= 9.85D-01 RLast= 9.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00239 0.01251 0.01293 Eigenvalues --- 0.02677 0.02682 0.02687 0.02698 0.03649 Eigenvalues --- 0.05362 0.06139 0.06658 0.06904 0.09307 Eigenvalues --- 0.10264 0.11212 0.11836 0.15992 0.16000 Eigenvalues --- 0.16002 0.16024 0.16054 0.16382 0.20863 Eigenvalues --- 0.21986 0.22257 0.23691 0.28717 0.31054 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37320 0.39658 Eigenvalues --- 0.53995 0.65401 RFO step: Lambda=-2.88399423D-02 EMin= 2.36612275D-03 Quartic linear search produced a step of 0.62629. Iteration 1 RMS(Cart)= 0.12396069 RMS(Int)= 0.02421451 Iteration 2 RMS(Cart)= 0.04347816 RMS(Int)= 0.00664870 Iteration 3 RMS(Cart)= 0.00043584 RMS(Int)= 0.00664024 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00664024 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00664024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 -0.00095 -0.00147 -0.00087 -0.00235 2.02708 R2 2.02957 0.00052 0.00005 0.00115 0.00121 2.03078 R3 2.55577 -0.04340 -0.01020 -0.03929 -0.04949 2.50628 R4 2.78872 0.01132 -0.06948 0.08040 0.01093 2.79965 R5 2.02427 0.00381 0.00114 0.00684 0.00797 2.03224 R6 3.39013 -0.03005 -0.20848 -0.14374 -0.35222 3.03791 R7 1.99650 0.01685 0.01425 0.02539 0.03964 2.03614 R8 1.97542 0.02424 0.02617 0.02619 0.05235 2.02777 R9 2.81890 0.00689 -0.09067 0.08959 -0.00108 2.81782 R10 2.01546 0.00698 0.00479 0.01693 0.02171 2.03718 R11 1.97426 0.02283 0.01859 0.03216 0.05075 2.02501 R12 2.50766 -0.00652 -0.00050 -0.00225 -0.00275 2.50491 R13 2.03972 -0.00444 -0.00809 -0.00279 -0.01088 2.02884 R14 2.02848 0.00005 -0.00341 0.00239 -0.00102 2.02746 R15 2.02741 0.00081 0.00126 -0.00019 0.00107 2.02848 A1 2.01930 0.00317 0.00311 0.00747 0.01041 2.02971 A2 2.13630 -0.00258 0.00020 -0.00901 -0.00898 2.12732 A3 2.12756 -0.00058 -0.00293 0.00157 -0.00152 2.12604 A4 2.20509 -0.00501 0.01435 -0.01826 -0.00437 2.20072 A5 2.09177 -0.00178 -0.00601 -0.00826 -0.01472 2.07704 A6 1.98516 0.00687 -0.00705 0.02776 0.02026 2.00542 A7 1.85037 0.00151 0.03505 0.07658 0.09536 1.94573 A8 1.95443 -0.00073 0.07612 -0.03540 0.02034 1.97478 A9 1.94906 -0.00015 0.07646 -0.03909 0.02991 1.97897 A10 1.73791 0.01076 0.08085 0.04966 0.11753 1.85544 A11 1.79326 0.00375 -0.00259 0.04896 0.04011 1.83337 A12 2.13365 -0.01091 -0.22152 -0.04947 -0.26822 1.86543 A13 1.76239 0.02147 0.01431 0.16111 0.16235 1.92474 A14 1.70673 0.00356 0.06590 0.01582 0.07457 1.78130 A15 1.72111 0.00629 0.07071 0.03750 0.09999 1.82109 A16 1.98238 -0.00135 0.05939 -0.04735 -0.01032 1.97206 A17 2.01016 -0.00609 0.06636 -0.06508 -0.02483 1.98533 A18 2.16233 -0.00859 -0.19000 0.00349 -0.20092 1.96141 A19 2.08683 0.02192 -0.01850 0.08435 0.06548 2.15231 A20 2.07838 -0.01229 0.01405 -0.04020 -0.02652 2.05186 A21 2.11732 -0.00955 0.00569 -0.04363 -0.03831 2.07901 A22 2.12862 -0.00137 -0.00905 -0.00092 -0.01006 2.11856 A23 2.12607 0.00117 0.00571 0.00033 0.00595 2.13202 A24 2.02840 0.00021 0.00381 0.00047 0.00419 2.03259 D1 -3.10815 -0.00260 -0.03631 -0.03095 -0.06698 3.10805 D2 -0.02200 -0.00029 -0.01381 -0.00057 -0.01465 -0.03665 D3 0.02529 -0.00195 -0.01625 -0.02618 -0.04216 -0.01688 D4 3.11144 0.00036 0.00625 0.00419 0.01017 3.12161 D5 -1.93349 -0.00166 -0.01838 0.00249 -0.01552 -1.94902 D6 -0.05538 0.01130 0.11048 0.08435 0.19666 0.14127 D7 2.40945 -0.00679 -0.06043 -0.07795 -0.14002 2.26943 D8 1.26063 -0.00363 -0.03966 -0.02540 -0.06505 1.19557 D9 3.13874 0.00932 0.08921 0.05646 0.14712 -2.99732 D10 -0.67962 -0.00877 -0.08170 -0.10583 -0.18955 -0.86917 D11 -1.64986 0.00272 0.01293 0.03021 0.04547 -1.60439 D12 2.60933 -0.00217 -0.06601 0.03565 -0.03042 2.57891 D13 0.40752 0.00406 0.10134 0.01694 0.12654 0.53406 D14 2.60320 -0.00133 -0.10055 0.02351 -0.08391 2.51929 D15 0.57920 -0.00622 -0.17948 0.02894 -0.15980 0.41941 D16 -1.62260 0.00001 -0.01214 0.01023 -0.00284 -1.62545 D17 0.39766 0.00481 0.10809 0.03900 0.14809 0.54575 D18 -1.62634 -0.00007 0.02916 0.04443 0.07221 -1.55413 D19 2.45505 0.00615 0.19650 0.02572 0.22916 2.68420 D20 1.65433 0.00105 0.00178 0.03540 0.03645 1.69078 D21 -1.52563 0.00321 0.02608 0.04952 0.07507 -1.45056 D22 -2.82054 0.01532 0.09496 0.11879 0.20909 -2.61144 D23 0.28269 0.01748 0.11926 0.13291 0.24771 0.53040 D24 -0.17919 -0.01577 -0.10056 -0.07333 -0.16880 -0.34800 D25 2.92403 -0.01361 -0.07626 -0.05921 -0.13019 2.79385 D26 0.00127 0.00256 0.01949 0.02391 0.04325 0.04452 D27 3.12784 0.00312 0.03881 0.01487 0.05353 -3.10181 D28 -3.10108 0.00039 -0.00570 0.00930 0.00375 -3.09733 D29 0.02550 0.00096 0.01362 0.00026 0.01403 0.03952 Item Value Threshold Converged? Maximum Force 0.043403 0.000450 NO RMS Force 0.010625 0.000300 NO Maximum Displacement 0.328441 0.001800 NO RMS Displacement 0.100718 0.001200 NO Predicted change in Energy=-3.468568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.752108 3.013651 -0.383850 2 1 0 -3.881985 2.721875 -1.407888 3 1 0 -4.018230 4.025824 -0.139837 4 6 0 -3.272291 2.177856 0.527302 5 6 0 -3.017952 2.492653 1.952464 6 6 0 -1.444648 2.497214 2.282676 7 6 0 -1.009737 1.148026 2.745278 8 6 0 -0.454403 0.248235 1.945880 9 1 0 -3.038118 1.169010 0.237619 10 1 0 -3.391485 3.459812 2.245776 11 1 0 -3.442516 1.776296 2.629231 12 1 0 -1.378402 3.248148 3.053295 13 1 0 -0.982329 2.809555 1.367797 14 1 0 -1.159756 0.905506 3.780331 15 1 0 -0.250812 0.466352 0.915320 16 1 0 -0.180891 -0.730844 2.290604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072686 0.000000 3 H 1.074643 1.823951 0.000000 4 C 1.326264 2.100629 2.101543 0.000000 5 C 2.503755 3.477221 2.780088 1.481510 0.000000 6 C 3.563908 4.428470 3.850785 2.554135 1.607591 7 C 4.559890 5.289197 5.065238 3.331534 2.543522 8 C 4.893877 5.395830 5.596540 3.698148 3.407234 9 H 2.073332 2.414787 3.043760 1.075418 2.166363 10 H 2.691477 3.759575 2.530678 2.147271 1.077477 11 H 3.271935 4.169603 3.613802 2.146703 1.073050 12 H 4.183711 5.142669 4.215396 3.333614 2.114409 13 H 3.283535 4.014988 3.601245 2.519802 2.141501 14 H 5.339005 6.134113 5.768446 4.082141 3.051725 15 H 4.520581 4.865193 5.289295 3.494158 3.583104 16 H 5.824735 6.268829 6.577089 4.596360 4.307457 6 7 8 9 10 6 C 0.000000 7 C 1.491126 0.000000 8 C 2.480307 1.325541 0.000000 9 H 2.912993 3.225387 3.231341 0.000000 10 H 2.172126 3.356573 4.362410 3.066812 0.000000 11 H 2.152045 2.515273 3.425019 2.500429 1.727388 12 H 1.078028 2.154368 3.328607 3.873693 2.179309 13 H 1.071587 2.158445 2.678292 2.862684 2.645320 14 H 2.204012 1.073618 2.072376 4.018518 3.722895 15 H 2.723841 2.095089 1.072884 2.953317 4.538144 16 H 3.466627 2.103299 1.073424 3.998492 5.279349 11 12 13 14 15 11 H 0.000000 12 H 2.570358 0.000000 13 H 2.951501 1.786096 0.000000 14 H 2.700795 2.462592 3.078507 0.000000 15 H 3.852327 3.685213 2.496088 3.037652 0.000000 16 H 4.127786 4.224703 3.745437 2.419733 1.824712 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 2.639505 0.504647 -0.195705 2 1 0 3.146179 1.444645 -0.297389 3 1 0 3.177585 -0.364491 -0.527259 4 6 0 1.410067 0.420900 0.294644 5 6 0 0.610439 -0.817939 0.438680 6 6 0 -0.644962 -0.828405 -0.565413 7 6 0 -1.846942 -0.253375 0.103946 8 6 0 -2.225797 1.008837 -0.038700 9 1 0 0.920390 1.317542 0.630459 10 1 0 1.173437 -1.712269 0.228527 11 1 0 0.185921 -0.939581 1.416649 12 1 0 -0.747995 -1.878521 -0.786289 13 1 0 -0.311565 -0.263964 -1.413087 14 1 0 -2.426047 -0.905030 0.730555 15 1 0 -1.697620 1.680858 -0.687156 16 1 0 -3.074145 1.412823 0.480281 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6503624 1.8492913 1.6283561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2800748442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.013994 -0.000836 -0.012540 Ang= -2.16 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=4722999. 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) = -231.683632547 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.006087233 -0.004758164 0.010267889 2 1 -0.000465338 -0.000936164 0.000119508 3 1 -0.000172608 0.000036779 0.000298111 4 6 -0.011491275 -0.000991377 -0.016347344 5 6 0.020754173 0.005946336 0.017180373 6 6 -0.037651174 0.004436253 -0.003567363 7 6 0.015592336 -0.011324469 -0.011015971 8 6 -0.003878711 0.005349873 0.007538396 9 1 0.001964814 -0.000467552 -0.001030673 10 1 -0.005523819 0.004866634 -0.005805796 11 1 -0.009878193 -0.007422567 -0.000329597 12 1 0.014989541 0.000960709 0.002140163 13 1 0.013287605 0.003358312 0.000289760 14 1 -0.003860808 0.000755493 0.001203489 15 1 0.000160972 -0.000199920 -0.001339770 16 1 0.000085250 0.000389824 0.000398824 ------------------------------------------------------------------- Cartesian Forces: Max 0.037651174 RMS 0.009190290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012877782 RMS 0.004380792 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= -3.30D-02 DEPred=-3.47D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 4.0363D+00 2.5859D+00 Trust test= 9.52D-01 RLast= 8.62D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00240 0.01238 0.01267 Eigenvalues --- 0.02681 0.02683 0.02691 0.02695 0.04072 Eigenvalues --- 0.04335 0.04497 0.06520 0.08698 0.09743 Eigenvalues --- 0.12156 0.12703 0.13076 0.15993 0.16000 Eigenvalues --- 0.16003 0.16038 0.16053 0.16419 0.19969 Eigenvalues --- 0.21684 0.22263 0.23007 0.28678 0.30024 Eigenvalues --- 0.37073 0.37228 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37238 0.37305 0.38670 Eigenvalues --- 0.54133 0.61482 RFO step: Lambda=-7.91628591D-03 EMin= 2.37085325D-03 Quartic linear search produced a step of 0.22137. Iteration 1 RMS(Cart)= 0.08304161 RMS(Int)= 0.00415822 Iteration 2 RMS(Cart)= 0.00412299 RMS(Int)= 0.00233611 Iteration 3 RMS(Cart)= 0.00001687 RMS(Int)= 0.00233609 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00233609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 0.00020 -0.00052 0.00167 0.00115 2.02824 R2 2.03078 0.00015 0.00027 0.00038 0.00065 2.03143 R3 2.50628 -0.01288 -0.01096 -0.00049 -0.01144 2.49483 R4 2.79965 0.00865 0.00242 0.02875 0.03117 2.83082 R5 2.03224 0.00114 0.00177 0.00124 0.00301 2.03525 R6 3.03791 -0.00213 -0.07797 0.01356 -0.06442 2.97349 R7 2.03614 0.00470 0.00877 0.00349 0.01226 2.04840 R8 2.02777 0.00866 0.01159 0.01076 0.02235 2.05012 R9 2.81782 0.00592 -0.00024 0.02338 0.02315 2.84097 R10 2.03718 0.00312 0.00481 0.00566 0.01046 2.04764 R11 2.02501 0.00646 0.01123 0.00483 0.01607 2.04107 R12 2.50491 -0.00926 -0.00061 -0.01596 -0.01657 2.48834 R13 2.02884 0.00153 -0.00241 0.00872 0.00631 2.03515 R14 2.02746 0.00128 -0.00023 0.00433 0.00410 2.03156 R15 2.02848 -0.00021 0.00024 -0.00137 -0.00113 2.02735 A1 2.02971 0.00064 0.00231 -0.00484 -0.00256 2.02716 A2 2.12732 -0.00081 -0.00199 0.00101 -0.00100 2.12633 A3 2.12604 0.00018 -0.00034 0.00398 0.00362 2.12966 A4 2.20072 -0.00454 -0.00097 -0.01315 -0.01455 2.18617 A5 2.07704 0.00197 -0.00326 0.01509 0.01140 2.08844 A6 2.00542 0.00258 0.00449 -0.00184 0.00222 2.00764 A7 1.94573 -0.00151 0.02111 -0.01398 0.00522 1.95095 A8 1.97478 -0.00333 0.00450 -0.02300 -0.02296 1.95181 A9 1.97897 -0.00604 0.00662 -0.05159 -0.04747 1.93150 A10 1.85544 0.00481 0.02602 0.03682 0.06126 1.91670 A11 1.83337 0.00658 0.00888 0.05907 0.06741 1.90078 A12 1.86543 0.00087 -0.05938 0.00396 -0.05908 1.80634 A13 1.92474 -0.00257 0.03594 -0.02533 0.00911 1.93385 A14 1.78130 0.01022 0.01651 0.09416 0.10954 1.89084 A15 1.82109 0.00866 0.02213 0.06204 0.08307 1.90417 A16 1.97206 -0.00408 -0.00228 -0.04484 -0.05419 1.91787 A17 1.98533 -0.00510 -0.00550 -0.03935 -0.05179 1.93354 A18 1.96141 -0.00430 -0.04448 -0.02304 -0.07908 1.88233 A19 2.15231 0.00488 0.01450 0.00064 0.01489 2.16720 A20 2.05186 -0.00489 -0.00587 -0.01366 -0.01977 2.03209 A21 2.07901 0.00001 -0.00848 0.01302 0.00429 2.08330 A22 2.11856 0.00084 -0.00223 0.00983 0.00758 2.12615 A23 2.13202 -0.00085 0.00132 -0.00857 -0.00727 2.12475 A24 2.03259 0.00001 0.00093 -0.00123 -0.00032 2.03228 D1 3.10805 0.00019 -0.01483 -0.00884 -0.02369 3.08436 D2 -0.03665 0.00108 -0.00324 0.03133 0.02810 -0.00855 D3 -0.01688 -0.00062 -0.00933 -0.02005 -0.02940 -0.04628 D4 3.12161 0.00026 0.00225 0.02012 0.02240 -3.13918 D5 -1.94902 0.00029 -0.00344 -0.01039 -0.01378 -1.96280 D6 0.14127 0.00310 0.04353 0.01110 0.05316 0.19443 D7 2.26943 -0.00299 -0.03100 -0.04135 -0.07098 2.19845 D8 1.19557 -0.00056 -0.01440 -0.04916 -0.06347 1.13210 D9 -2.99732 0.00224 0.03257 -0.02767 0.00347 -2.99386 D10 -0.86917 -0.00385 -0.04196 -0.08012 -0.12067 -0.98984 D11 -1.60439 0.00257 0.01007 0.10790 0.11851 -1.48588 D12 2.57891 0.00286 -0.00673 0.11969 0.11330 2.69220 D13 0.53406 0.00030 0.02801 0.08455 0.11330 0.64735 D14 2.51929 0.00441 -0.01858 0.12035 0.10111 2.62040 D15 0.41941 0.00469 -0.03537 0.13215 0.09589 0.51530 D16 -1.62545 0.00213 -0.00063 0.09701 0.09589 -1.52955 D17 0.54575 -0.00142 0.03278 0.07501 0.10794 0.65369 D18 -1.55413 -0.00114 0.01598 0.08680 0.10272 -1.45141 D19 2.68420 -0.00369 0.05073 0.05166 0.10272 2.78693 D20 1.69078 -0.00048 0.00807 0.02245 0.03059 1.72138 D21 -1.45056 0.00041 0.01662 0.05125 0.06777 -1.38279 D22 -2.61144 0.00814 0.04629 0.09661 0.13861 -2.47284 D23 0.53040 0.00903 0.05484 0.12540 0.17578 0.70618 D24 -0.34800 -0.00643 -0.03737 -0.01373 -0.04663 -0.39462 D25 2.79385 -0.00554 -0.02882 0.01506 -0.00945 2.78440 D26 0.04452 0.00023 0.00957 -0.01291 -0.00322 0.04131 D27 -3.10181 0.00019 0.01185 -0.00555 0.00642 -3.09540 D28 -3.09733 -0.00068 0.00083 -0.04213 -0.04142 -3.13874 D29 0.03952 -0.00072 0.00311 -0.03477 -0.03178 0.00774 Item Value Threshold Converged? Maximum Force 0.012878 0.000450 NO RMS Force 0.004381 0.000300 NO Maximum Displacement 0.211500 0.001800 NO RMS Displacement 0.083045 0.001200 NO Predicted change in Energy=-6.160820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740536 2.952449 -0.380719 2 1 0 -3.866722 2.623094 -1.394409 3 1 0 -4.002763 3.975220 -0.178799 4 6 0 -3.278272 2.149547 0.559817 5 6 0 -3.006614 2.546065 1.978616 6 6 0 -1.468544 2.515168 2.309220 7 6 0 -1.035305 1.131151 2.705370 8 6 0 -0.452264 0.276980 1.890294 9 1 0 -3.025224 1.131787 0.314698 10 1 0 -3.412331 3.524621 2.208406 11 1 0 -3.527299 1.888217 2.666427 12 1 0 -1.280551 3.206946 3.121754 13 1 0 -0.914872 2.858170 1.447599 14 1 0 -1.256689 0.830272 3.715468 15 1 0 -0.211070 0.536394 0.875271 16 1 0 -0.196608 -0.716911 2.202984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073297 0.000000 3 H 1.074986 1.823311 0.000000 4 C 1.320208 2.095118 2.098458 0.000000 5 C 2.504047 3.481813 2.772947 1.498004 0.000000 6 C 3.548089 4.413590 3.839825 2.543463 1.573504 7 C 4.489917 5.201059 5.021252 3.266716 2.533025 8 C 4.809196 5.286970 5.528487 3.641840 3.417785 9 H 2.076075 2.419331 3.047004 1.077010 2.183838 10 H 2.671829 3.741591 2.500080 2.150964 1.083965 11 H 3.234681 4.140729 3.560471 2.137314 1.084878 12 H 4.287612 5.236879 4.346762 3.416505 2.173206 13 H 3.366900 4.104351 3.664430 2.622206 2.180545 14 H 5.239455 6.011434 5.709373 3.973087 3.003805 15 H 4.457798 4.782213 5.226234 3.479871 3.615414 16 H 5.718318 6.129161 6.494290 4.518101 4.312017 6 7 8 9 10 6 C 0.000000 7 C 1.503374 0.000000 8 C 2.493553 1.316774 0.000000 9 H 2.883593 3.110481 3.135812 0.000000 10 H 2.192593 3.409681 4.405719 3.075977 0.000000 11 H 2.181544 2.604746 3.557289 2.520891 1.703179 12 H 1.083564 2.131302 3.284396 3.902529 2.340856 13 H 1.080090 2.139880 2.659422 2.952532 2.694492 14 H 2.204833 1.076957 2.069902 3.844979 3.765308 15 H 2.748272 2.093409 1.075054 2.930562 4.577643 16 H 3.474974 2.090727 1.072826 3.870966 5.322734 11 12 13 14 15 11 H 0.000000 12 H 2.644664 0.000000 13 H 3.041566 1.748760 0.000000 14 H 2.715770 2.449826 3.061444 0.000000 15 H 4.004128 3.649977 2.492697 3.040790 0.000000 16 H 4.253819 4.173216 3.723938 2.409389 1.825871 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 2.594157 0.551457 -0.195542 2 1 0 3.070544 1.509914 -0.275428 3 1 0 3.156326 -0.288890 -0.560753 4 6 0 1.382618 0.416180 0.311233 5 6 0 0.619126 -0.869902 0.395425 6 6 0 -0.640138 -0.864174 -0.548043 7 6 0 -1.816062 -0.223198 0.134955 8 6 0 -2.189452 1.025619 -0.051942 9 1 0 0.852496 1.284743 0.664106 10 1 0 1.244596 -1.725590 0.168340 11 1 0 0.294638 -1.056591 1.413666 12 1 0 -0.877575 -1.889477 -0.805898 13 1 0 -0.395425 -0.341381 -1.460949 14 1 0 -2.351025 -0.834110 0.842371 15 1 0 -1.685402 1.669540 -0.749825 16 1 0 -3.010664 1.455946 0.487860 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3185286 1.9049335 1.6554147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6216917237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002222 -0.003054 -0.001159 Ang= -0.45 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=4723016. 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) = -231.689487072 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.001780266 -0.001878635 0.004103435 2 1 -0.001011817 -0.000782604 0.000325927 3 1 0.000344117 -0.000196621 0.000372683 4 6 -0.000115409 -0.000005387 -0.007008169 5 6 -0.000387952 0.004918551 0.012505160 6 6 -0.008850856 0.001838491 0.001341019 7 6 0.001869918 -0.003860211 -0.002667165 8 6 0.000495987 -0.000776437 0.000149019 9 1 -0.000132828 0.000750910 -0.000146420 10 1 0.002950965 0.004283087 -0.007258632 11 1 0.002148784 -0.005696923 -0.000965354 12 1 0.000620663 0.000155938 0.000974793 13 1 0.000459477 0.000715845 -0.001605756 14 1 -0.001245465 0.000893316 -0.000542092 15 1 0.000387159 0.000035801 0.000460820 16 1 0.000686991 -0.000395123 -0.000039267 ------------------------------------------------------------------- Cartesian Forces: Max 0.012505160 RMS 0.003201462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005828433 RMS 0.001728058 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= -5.85D-03 DEPred=-6.16D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 4.3490D+00 1.4845D+00 Trust test= 9.50D-01 RLast= 4.95D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00242 0.01255 0.01318 Eigenvalues --- 0.02669 0.02682 0.02683 0.02707 0.03879 Eigenvalues --- 0.04148 0.05177 0.06983 0.08513 0.09418 Eigenvalues --- 0.12560 0.12933 0.13688 0.15901 0.15997 Eigenvalues --- 0.16003 0.16018 0.16079 0.16404 0.19400 Eigenvalues --- 0.21356 0.22014 0.22635 0.28471 0.29147 Eigenvalues --- 0.36994 0.37228 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37258 0.37331 0.38640 Eigenvalues --- 0.54415 0.59998 RFO step: Lambda=-3.52857675D-03 EMin= 2.29704540D-03 Quartic linear search produced a step of 0.12712. Iteration 1 RMS(Cart)= 0.13688781 RMS(Int)= 0.00780687 Iteration 2 RMS(Cart)= 0.01364437 RMS(Int)= 0.00025256 Iteration 3 RMS(Cart)= 0.00011008 RMS(Int)= 0.00024800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 0.00005 0.00015 0.00021 0.00035 2.02859 R2 2.03143 -0.00020 0.00008 -0.00077 -0.00068 2.03075 R3 2.49483 -0.00555 -0.00145 -0.00288 -0.00433 2.49050 R4 2.83082 0.00263 0.00396 0.00836 0.01232 2.84314 R5 2.03525 -0.00071 0.00038 -0.00255 -0.00217 2.03309 R6 2.97349 -0.00583 -0.00819 -0.05766 -0.06585 2.90764 R7 2.04840 0.00122 0.00156 0.00260 0.00416 2.05256 R8 2.05012 0.00181 0.00284 0.00527 0.00811 2.05823 R9 2.84097 0.00371 0.00294 0.00995 0.01289 2.85386 R10 2.04764 0.00094 0.00133 0.00260 0.00393 2.05157 R11 2.04107 0.00174 0.00204 0.00430 0.00634 2.04742 R12 2.48834 0.00108 -0.00211 0.00369 0.00159 2.48993 R13 2.03515 -0.00050 0.00080 -0.00088 -0.00008 2.03508 R14 2.03156 -0.00034 0.00052 -0.00104 -0.00051 2.03104 R15 2.02735 0.00052 -0.00014 0.00105 0.00091 2.02826 A1 2.02716 0.00062 -0.00033 0.00336 0.00297 2.03012 A2 2.12633 -0.00028 -0.00013 -0.00088 -0.00107 2.12525 A3 2.12966 -0.00033 0.00046 -0.00230 -0.00191 2.12775 A4 2.18617 -0.00178 -0.00185 -0.00784 -0.00989 2.17628 A5 2.08844 0.00060 0.00145 0.00474 0.00598 2.09442 A6 2.00764 0.00121 0.00028 0.00469 0.00477 2.01241 A7 1.95095 0.00078 0.00066 0.01852 0.01928 1.97023 A8 1.95181 -0.00219 -0.00292 -0.02196 -0.02508 1.92673 A9 1.93150 -0.00123 -0.00603 -0.02170 -0.02786 1.90364 A10 1.91670 0.00000 0.00779 -0.00410 0.00376 1.92046 A11 1.90078 -0.00149 0.00857 -0.02393 -0.01531 1.88547 A12 1.80634 0.00435 -0.00751 0.05474 0.04670 1.85304 A13 1.93385 0.00104 0.00116 0.02319 0.02442 1.95827 A14 1.89084 -0.00045 0.01392 -0.00494 0.00892 1.89976 A15 1.90417 -0.00006 0.01056 -0.00915 0.00148 1.90565 A16 1.91787 0.00031 -0.00689 -0.00306 -0.01063 1.90724 A17 1.93354 -0.00106 -0.00658 -0.01125 -0.01824 1.91530 A18 1.88233 0.00021 -0.01005 0.00478 -0.00658 1.87574 A19 2.16720 0.00253 0.00189 0.00227 0.00410 2.17131 A20 2.03209 -0.00252 -0.00251 -0.00708 -0.00965 2.02244 A21 2.08330 0.00000 0.00055 0.00546 0.00595 2.08924 A22 2.12615 -0.00018 0.00096 -0.00145 -0.00055 2.12560 A23 2.12475 0.00046 -0.00092 0.00124 0.00025 2.12501 A24 2.03228 -0.00028 -0.00004 0.00030 0.00020 2.03247 D1 3.08436 0.00142 -0.00301 0.04953 0.04652 3.13088 D2 -0.00855 0.00071 0.00357 0.00767 0.01125 0.00270 D3 -0.04628 0.00052 -0.00374 0.02752 0.02379 -0.02249 D4 -3.13918 -0.00020 0.00285 -0.01433 -0.01149 3.13252 D5 -1.96280 -0.00098 -0.00175 -0.07310 -0.07481 -2.03761 D6 0.19443 -0.00204 0.00676 -0.08102 -0.07450 0.11992 D7 2.19845 0.00125 -0.00902 -0.04006 -0.04887 2.14957 D8 1.13210 -0.00030 -0.00807 -0.03294 -0.04097 1.09113 D9 -2.99386 -0.00136 0.00044 -0.04086 -0.04066 -3.03452 D10 -0.98984 0.00193 -0.01534 0.00010 -0.01503 -1.00487 D11 -1.48588 0.00131 0.01506 0.15718 0.17235 -1.31353 D12 2.69220 0.00059 0.01440 0.14995 0.16439 2.85659 D13 0.64735 0.00062 0.01440 0.15205 0.16642 0.81377 D14 2.62040 0.00359 0.01285 0.17534 0.18826 2.80866 D15 0.51530 0.00287 0.01219 0.16811 0.18030 0.69559 D16 -1.52955 0.00290 0.01219 0.17021 0.18233 -1.34722 D17 0.65369 -0.00076 0.01372 0.12543 0.13918 0.79287 D18 -1.45141 -0.00149 0.01306 0.11820 0.13122 -1.32019 D19 2.78693 -0.00145 0.01306 0.12030 0.13325 2.92017 D20 1.72138 0.00086 0.00389 0.13988 0.14375 1.86513 D21 -1.38279 0.00054 0.00861 0.11918 0.12781 -1.25498 D22 -2.47284 0.00116 0.01762 0.14645 0.16353 -2.30930 D23 0.70618 0.00084 0.02234 0.12575 0.14759 0.85377 D24 -0.39462 0.00095 -0.00593 0.14340 0.13797 -0.25665 D25 2.78440 0.00063 -0.00120 0.12270 0.12202 2.90642 D26 0.04131 0.00029 -0.00041 -0.00260 -0.00303 0.03828 D27 -3.09540 -0.00055 0.00082 -0.02476 -0.02397 -3.11937 D28 -3.13874 0.00057 -0.00526 0.01842 0.01318 -3.12557 D29 0.00774 -0.00027 -0.00404 -0.00375 -0.00777 -0.00002 Item Value Threshold Converged? Maximum Force 0.005828 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.409151 0.001800 NO RMS Displacement 0.135543 0.001200 NO Predicted change in Energy=-2.486394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759179 2.891764 -0.376309 2 1 0 -3.959971 2.490800 -1.351644 3 1 0 -3.966778 3.937162 -0.238964 4 6 0 -3.295923 2.139177 0.601396 5 6 0 -2.979625 2.633882 1.986610 6 6 0 -1.488953 2.500507 2.343780 7 6 0 -1.100985 1.073453 2.649873 8 6 0 -0.386049 0.308364 1.850117 9 1 0 -3.106649 1.093711 0.432115 10 1 0 -3.299091 3.665551 2.102207 11 1 0 -3.552708 2.055946 2.710390 12 1 0 -1.278439 3.122472 3.208343 13 1 0 -0.890915 2.873862 1.521093 14 1 0 -1.464318 0.677451 3.583104 15 1 0 0.005443 0.673392 0.918106 16 1 0 -0.151524 -0.708324 2.101781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073484 0.000000 3 H 1.074624 1.824847 0.000000 4 C 1.317916 2.092598 2.094995 0.000000 5 C 2.501519 3.482168 2.761556 1.504525 0.000000 6 C 3.564533 4.445468 3.856704 2.536060 1.538656 7 C 4.419279 5.118087 4.975839 3.185871 2.530641 8 C 4.796764 5.271359 5.509452 3.657670 3.486159 9 H 2.076618 2.421119 3.045552 1.075862 2.191967 10 H 2.636944 3.707545 2.449625 2.140622 1.086168 11 H 3.204518 4.105494 3.522658 2.126199 1.089170 12 H 4.365436 5.327580 4.446888 3.439954 2.150671 13 H 3.439098 4.221192 3.699911 2.677624 2.153371 14 H 5.083948 5.819645 5.612150 3.792361 2.944923 15 H 4.557309 4.917240 5.269682 3.625996 3.727714 16 H 5.667164 6.055148 6.451031 4.499629 4.379699 6 7 8 9 10 6 C 0.000000 7 C 1.510197 0.000000 8 C 2.503117 1.317614 0.000000 9 H 2.872365 2.990242 3.166885 0.000000 10 H 2.166168 3.442467 4.451974 3.072556 0.000000 11 H 2.142691 2.641950 3.717774 2.513046 1.739263 12 H 1.085645 2.131163 3.249668 3.894312 2.366750 13 H 1.083448 2.135356 2.635323 3.043730 2.600727 14 H 2.204555 1.076916 2.074158 3.577604 3.806335 15 H 2.757556 2.093621 1.074782 3.177730 4.612489 16 H 3.484807 2.092036 1.073308 3.842900 5.388688 11 12 13 14 15 11 H 0.000000 12 H 2.560808 0.000000 13 H 3.027963 1.748941 0.000000 14 H 2.650142 2.480549 3.066742 0.000000 15 H 4.217130 3.590478 2.451351 3.043424 0.000000 16 H 4.424890 4.143599 3.703506 2.416220 1.826161 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 2.562832 0.620547 -0.184876 2 1 0 3.022009 1.590535 -0.159436 3 1 0 3.137832 -0.167072 -0.636373 4 6 0 1.365228 0.406291 0.321820 5 6 0 0.655341 -0.920180 0.310337 6 6 0 -0.647455 -0.894578 -0.507910 7 6 0 -1.763918 -0.183315 0.218937 8 6 0 -2.217175 1.012051 -0.100067 9 1 0 0.819808 1.215817 0.774219 10 1 0 1.314113 -1.698800 -0.063204 11 1 0 0.405589 -1.199015 1.333160 12 1 0 -0.949931 -1.915894 -0.717787 13 1 0 -0.461555 -0.408564 -1.458221 14 1 0 -2.184085 -0.705983 1.061568 15 1 0 -1.832346 1.557193 -0.942613 16 1 0 -3.000557 1.486891 0.459245 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1341773 1.9279178 1.6605836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8798994937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000922 -0.004925 -0.006010 Ang= -0.90 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=4722917. 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) = -231.691694412 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.000053774 -0.001573677 0.001944094 2 1 0.000006704 0.000007735 0.000042942 3 1 0.000460601 0.000193543 -0.000116165 4 6 0.000698365 -0.000045454 -0.002780096 5 6 -0.011640025 0.000274485 0.006365493 6 6 0.009179298 0.000759089 -0.000285933 7 6 -0.000184085 -0.001065162 -0.002987653 8 6 0.000570115 0.000554361 0.001887473 9 1 0.000522827 0.000473676 -0.000497313 10 1 0.001910224 -0.000118531 -0.002842965 11 1 -0.000227888 0.000379489 -0.000657554 12 1 -0.000197020 -0.000298537 0.000704411 13 1 0.000214678 0.000762076 -0.000113295 14 1 -0.000885777 0.000118942 -0.000466870 15 1 -0.000587837 -0.000257771 -0.000046952 16 1 0.000213593 -0.000164264 -0.000149618 ------------------------------------------------------------------- Cartesian Forces: Max 0.011640025 RMS 0.002524641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007689429 RMS 0.001290315 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= -2.21D-03 DEPred=-2.49D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 4.3490D+00 1.8755D+00 Trust test= 8.88D-01 RLast= 6.25D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00238 0.00240 0.01262 0.01352 Eigenvalues --- 0.02661 0.02683 0.02693 0.02752 0.03946 Eigenvalues --- 0.04019 0.05336 0.06254 0.09261 0.09642 Eigenvalues --- 0.12808 0.12983 0.15541 0.15963 0.15998 Eigenvalues --- 0.16008 0.16034 0.16183 0.18447 0.19381 Eigenvalues --- 0.21495 0.21824 0.22584 0.28285 0.29493 Eigenvalues --- 0.36989 0.37224 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37294 0.37333 0.38648 Eigenvalues --- 0.54558 0.59095 RFO step: Lambda=-1.99715853D-03 EMin= 2.14803004D-03 Quartic linear search produced a step of 0.21939. Iteration 1 RMS(Cart)= 0.11707265 RMS(Int)= 0.00623316 Iteration 2 RMS(Cart)= 0.00901009 RMS(Int)= 0.00009613 Iteration 3 RMS(Cart)= 0.00005340 RMS(Int)= 0.00009244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 -0.00004 0.00008 0.00011 0.00019 2.02878 R2 2.03075 0.00008 -0.00015 0.00022 0.00007 2.03081 R3 2.49050 -0.00232 -0.00095 -0.00319 -0.00414 2.48636 R4 2.84314 0.00126 0.00270 0.00801 0.01071 2.85385 R5 2.03309 -0.00029 -0.00048 -0.00119 -0.00167 2.03142 R6 2.90764 0.00769 -0.01445 0.07139 0.05695 2.96458 R7 2.05256 -0.00098 0.00091 -0.00344 -0.00253 2.05003 R8 2.05823 -0.00052 0.00178 -0.00198 -0.00020 2.05803 R9 2.85386 0.00019 0.00283 0.00627 0.00910 2.86296 R10 2.05157 0.00035 0.00086 -0.00009 0.00078 2.05235 R11 2.04742 0.00047 0.00139 0.00068 0.00207 2.04949 R12 2.48993 -0.00100 0.00035 -0.00074 -0.00040 2.48953 R13 2.03508 -0.00015 -0.00002 -0.00035 -0.00037 2.03471 R14 2.03104 -0.00026 -0.00011 -0.00081 -0.00092 2.03012 R15 2.02826 0.00017 0.00020 0.00079 0.00099 2.02925 A1 2.03012 0.00001 0.00065 -0.00075 -0.00016 2.02996 A2 2.12525 0.00000 -0.00024 0.00073 0.00044 2.12569 A3 2.12775 -0.00001 -0.00042 0.00024 -0.00024 2.12751 A4 2.17628 -0.00033 -0.00217 -0.00137 -0.00358 2.17269 A5 2.09442 -0.00020 0.00131 -0.00051 0.00075 2.09517 A6 2.01241 0.00052 0.00105 0.00169 0.00269 2.01510 A7 1.97023 -0.00359 0.00423 -0.03092 -0.02690 1.94332 A8 1.92673 0.00055 -0.00550 -0.00005 -0.00597 1.92076 A9 1.90364 0.00062 -0.00611 0.01259 0.00654 1.91018 A10 1.92046 0.00051 0.00082 -0.00755 -0.00706 1.91339 A11 1.88547 0.00180 -0.00336 0.01177 0.00846 1.89393 A12 1.85304 0.00038 0.01025 0.01772 0.02794 1.88099 A13 1.95827 -0.00246 0.00536 -0.02024 -0.01496 1.94331 A14 1.89976 0.00017 0.00196 -0.01325 -0.01135 1.88841 A15 1.90565 0.00110 0.00033 -0.00056 -0.00017 1.90548 A16 1.90724 0.00097 -0.00233 0.00543 0.00283 1.91007 A17 1.91530 0.00058 -0.00400 0.01129 0.00723 1.92253 A18 1.87574 -0.00027 -0.00144 0.01883 0.01731 1.89306 A19 2.17131 0.00159 0.00090 0.01057 0.01147 2.18277 A20 2.02244 -0.00121 -0.00212 -0.00969 -0.01182 2.01062 A21 2.08924 -0.00038 0.00130 -0.00093 0.00037 2.08961 A22 2.12560 -0.00017 -0.00012 -0.00009 -0.00025 2.12535 A23 2.12501 0.00035 0.00006 0.00271 0.00273 2.12773 A24 2.03247 -0.00017 0.00004 -0.00238 -0.00237 2.03010 D1 3.13088 -0.00004 0.01021 -0.01579 -0.00557 3.12530 D2 0.00270 0.00005 0.00247 0.00184 0.00430 0.00700 D3 -0.02249 0.00039 0.00522 0.00703 0.01225 -0.01024 D4 3.13252 0.00048 -0.00252 0.02465 0.02213 -3.12854 D5 -2.03761 0.00047 -0.01641 -0.02352 -0.04001 -2.07762 D6 0.11992 -0.00105 -0.01635 -0.05590 -0.07218 0.04774 D7 2.14957 0.00008 -0.01072 -0.02713 -0.03783 2.11174 D8 1.09113 0.00038 -0.00899 -0.04042 -0.04949 1.04165 D9 -3.03452 -0.00115 -0.00892 -0.07280 -0.08166 -3.11618 D10 -1.00487 -0.00002 -0.00330 -0.04403 -0.04731 -1.05218 D11 -1.31353 0.00011 0.03781 0.09984 0.13780 -1.17573 D12 2.85659 0.00037 0.03606 0.11509 0.15117 3.00776 D13 0.81377 -0.00002 0.03651 0.10033 0.13697 0.95074 D14 2.80866 0.00160 0.04130 0.12789 0.16916 2.97782 D15 0.69559 0.00185 0.03955 0.14314 0.18254 0.87813 D16 -1.34722 0.00147 0.04000 0.12839 0.16833 -1.17889 D17 0.79287 -0.00013 0.03054 0.10424 0.13481 0.92768 D18 -1.32019 0.00012 0.02879 0.11949 0.14818 -1.17201 D19 2.92017 -0.00026 0.02923 0.10473 0.13398 3.05415 D20 1.86513 0.00075 0.03154 0.11059 0.14210 2.00724 D21 -1.25498 0.00068 0.02804 0.11316 0.14119 -1.11379 D22 -2.30930 0.00003 0.03588 0.08442 0.12022 -2.18908 D23 0.85377 -0.00005 0.03238 0.08699 0.11931 0.97308 D24 -0.25665 0.00060 0.03027 0.11700 0.14734 -0.10931 D25 2.90642 0.00052 0.02677 0.11957 0.14643 3.05285 D26 0.03828 -0.00054 -0.00066 -0.01526 -0.01593 0.02234 D27 -3.11937 -0.00009 -0.00526 0.00390 -0.00136 -3.12073 D28 -3.12557 -0.00047 0.00289 -0.01801 -0.01511 -3.14068 D29 -0.00002 -0.00002 -0.00170 0.00115 -0.00054 -0.00057 Item Value Threshold Converged? Maximum Force 0.007689 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.345613 0.001800 NO RMS Displacement 0.116358 0.001200 NO Predicted change in Energy=-1.332978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772315 2.825675 -0.362077 2 1 0 -3.977362 2.371499 -1.313006 3 1 0 -3.955017 3.882205 -0.289568 4 6 0 -3.316211 2.127543 0.655624 5 6 0 -2.988539 2.706485 2.011406 6 6 0 -1.474210 2.504255 2.367796 7 6 0 -1.147210 1.039447 2.574362 8 6 0 -0.337893 0.330180 1.814427 9 1 0 -3.132673 1.073988 0.546467 10 1 0 -3.229820 3.763931 2.032482 11 1 0 -3.591725 2.212661 2.771906 12 1 0 -1.264337 3.053689 3.280810 13 1 0 -0.862932 2.914890 1.571583 14 1 0 -1.647208 0.570782 3.404836 15 1 0 0.178276 0.764346 0.978260 16 1 0 -0.156487 -0.712405 1.996691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073586 0.000000 3 H 1.074660 1.824872 0.000000 4 C 1.315726 2.090966 2.092917 0.000000 5 C 2.502385 3.484494 2.758782 1.510194 0.000000 6 C 3.582849 4.453280 3.887767 2.542914 1.568790 7 C 4.324865 4.989564 4.916010 3.093553 2.546847 8 C 4.770735 5.214744 5.488831 3.666567 3.565326 9 H 2.074368 2.419644 3.043237 1.074979 2.198151 10 H 2.628410 3.699997 2.435532 2.140320 1.084829 11 H 3.198475 4.106147 3.505992 2.135837 1.089062 12 H 4.428608 5.378571 4.546845 3.458256 2.169058 13 H 3.494497 4.279696 3.736385 2.734497 2.180615 14 H 4.877525 5.561495 5.471757 3.573127 2.881327 15 H 4.653252 5.010206 5.330342 3.764816 3.855906 16 H 5.581756 5.921456 6.384845 4.455066 4.439543 6 7 8 9 10 6 C 0.000000 7 C 1.515012 0.000000 8 C 2.514763 1.317404 0.000000 9 H 2.848404 2.838241 3.157810 0.000000 10 H 2.186638 3.471846 4.494601 3.074650 0.000000 11 H 2.175363 2.718659 3.879165 2.541630 1.756178 12 H 1.086056 2.137746 3.228943 3.858306 2.434315 13 H 1.084545 2.145616 2.648653 3.097016 2.556454 14 H 2.200840 1.076722 2.074028 3.260382 3.818929 15 H 2.772870 2.092878 1.074294 3.353313 4.660903 16 H 3.495857 2.093853 1.073831 3.761918 5.429940 11 12 13 14 15 11 H 0.000000 12 H 2.526470 0.000000 13 H 3.062714 1.761206 0.000000 14 H 2.622502 2.515313 3.077458 0.000000 15 H 4.419015 3.553022 2.461907 3.042718 0.000000 16 H 4.577972 4.130346 3.719818 2.419027 1.824846 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 2.516638 0.693903 -0.188306 2 1 0 2.923676 1.685897 -0.134871 3 1 0 3.116923 -0.040675 -0.693231 4 6 0 1.344505 0.396706 0.330261 5 6 0 0.705900 -0.970612 0.272722 6 6 0 -0.662501 -0.929921 -0.493390 7 6 0 -1.701661 -0.139907 0.275561 8 6 0 -2.244490 0.990501 -0.128256 9 1 0 0.763380 1.157914 0.818560 10 1 0 1.374660 -1.673336 -0.212862 11 1 0 0.524951 -1.329140 1.285032 12 1 0 -1.008547 -1.951044 -0.624069 13 1 0 -0.509256 -0.491121 -1.473292 14 1 0 -1.980121 -0.555186 1.229151 15 1 0 -1.991335 1.433630 -1.073591 16 1 0 -2.964685 1.519039 0.467629 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8326427 1.9554619 1.6713018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4982831403 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= 9.91D-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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002777 -0.005906 -0.007331 Ang= 1.12 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=4722955. 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) = -231.692475478 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 0.000213120 0.000301367 -0.000751372 2 1 -0.000179175 0.000048909 0.000094370 3 1 -0.000365492 0.000053138 -0.000039227 4 6 0.000711618 0.000706624 0.001406278 5 6 0.004676643 -0.003175493 0.000657620 6 6 -0.005471654 -0.002257512 -0.001547679 7 6 -0.000673021 0.002261612 -0.001099977 8 6 -0.000510064 0.000813026 0.000720654 9 1 -0.000228269 0.000114331 -0.000070676 10 1 0.000790876 -0.000559811 -0.000049020 11 1 0.001185380 0.001203481 -0.000479014 12 1 0.000703288 -0.000082481 -0.000187078 13 1 -0.000805820 0.000303597 0.000946106 14 1 -0.000045367 -0.000191864 0.000244733 15 1 -0.000127630 0.000065787 -0.000222121 16 1 0.000125566 0.000395289 0.000376401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471654 RMS 0.001359010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006911703 RMS 0.001058288 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 10 11 DE= -7.81D-04 DEPred=-1.33D-03 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 4.3490D+00 1.7695D+00 Trust test= 5.86D-01 RLast= 5.90D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00240 0.00291 0.01267 0.01361 Eigenvalues --- 0.02646 0.02683 0.02702 0.02758 0.04068 Eigenvalues --- 0.04120 0.05640 0.06338 0.09072 0.09546 Eigenvalues --- 0.12647 0.12877 0.15738 0.15986 0.15999 Eigenvalues --- 0.16012 0.16032 0.16195 0.18642 0.21051 Eigenvalues --- 0.21622 0.22216 0.25030 0.28275 0.29346 Eigenvalues --- 0.36999 0.37195 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37240 0.37271 0.37326 0.38716 Eigenvalues --- 0.54485 0.59086 RFO step: Lambda=-2.96751749D-04 EMin= 2.32941374D-03 Quartic linear search produced a step of -0.19640. Iteration 1 RMS(Cart)= 0.02334084 RMS(Int)= 0.00019186 Iteration 2 RMS(Cart)= 0.00032984 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02878 -0.00007 -0.00004 -0.00022 -0.00026 2.02852 R2 2.03081 0.00011 -0.00001 0.00027 0.00025 2.03107 R3 2.48636 0.00087 0.00081 0.00043 0.00125 2.48761 R4 2.85385 -0.00108 -0.00210 -0.00265 -0.00475 2.84910 R5 2.03142 -0.00014 0.00033 -0.00074 -0.00041 2.03101 R6 2.96458 -0.00691 -0.01118 -0.02129 -0.03247 2.93211 R7 2.05003 -0.00072 0.00050 -0.00262 -0.00212 2.04791 R8 2.05803 -0.00154 0.00004 -0.00384 -0.00380 2.05423 R9 2.86296 -0.00350 -0.00179 -0.01121 -0.01299 2.84997 R10 2.05235 -0.00006 -0.00015 0.00054 0.00039 2.05274 R11 2.04949 -0.00103 -0.00041 -0.00180 -0.00220 2.04729 R12 2.48953 -0.00151 0.00008 -0.00266 -0.00258 2.48695 R13 2.03471 0.00029 0.00007 0.00048 0.00055 2.03526 R14 2.03012 0.00014 0.00018 -0.00005 0.00013 2.03025 R15 2.02925 -0.00030 -0.00019 -0.00053 -0.00073 2.02852 A1 2.02996 -0.00014 0.00003 -0.00038 -0.00035 2.02961 A2 2.12569 -0.00002 -0.00009 -0.00020 -0.00028 2.12541 A3 2.12751 0.00016 0.00005 0.00060 0.00065 2.12816 A4 2.17269 0.00013 0.00070 -0.00032 0.00039 2.17308 A5 2.09517 -0.00021 -0.00015 -0.00128 -0.00143 2.09374 A6 2.01510 0.00008 -0.00053 0.00165 0.00112 2.01622 A7 1.94332 0.00120 0.00528 0.00196 0.00725 1.95057 A8 1.92076 -0.00038 0.00117 -0.00882 -0.00755 1.91321 A9 1.91018 0.00039 -0.00128 0.00792 0.00656 1.91675 A10 1.91339 -0.00082 0.00139 -0.00821 -0.00674 1.90665 A11 1.89393 -0.00063 -0.00166 0.00587 0.00413 1.89806 A12 1.88099 0.00021 -0.00549 0.00154 -0.00392 1.87706 A13 1.94331 0.00056 0.00294 0.00161 0.00455 1.94786 A14 1.88841 0.00040 0.00223 0.00407 0.00632 1.89473 A15 1.90548 -0.00056 0.00003 0.00319 0.00320 1.90868 A16 1.91007 -0.00060 -0.00056 -0.00550 -0.00604 1.90403 A17 1.92253 0.00042 -0.00142 0.00353 0.00209 1.92461 A18 1.89306 -0.00023 -0.00340 -0.00713 -0.01054 1.88252 A19 2.18277 -0.00057 -0.00225 -0.00044 -0.00275 2.18002 A20 2.01062 0.00038 0.00232 0.00006 0.00233 2.01295 A21 2.08961 0.00019 -0.00007 0.00073 0.00061 2.09022 A22 2.12535 0.00006 0.00005 -0.00042 -0.00036 2.12499 A23 2.12773 -0.00026 -0.00054 -0.00072 -0.00125 2.12648 A24 2.03010 0.00020 0.00047 0.00114 0.00161 2.03171 D1 3.12530 0.00023 0.00109 0.00504 0.00613 3.13144 D2 0.00700 0.00009 -0.00084 0.00228 0.00144 0.00844 D3 -0.01024 -0.00020 -0.00241 -0.00033 -0.00274 -0.01298 D4 -3.12854 -0.00035 -0.00435 -0.00309 -0.00743 -3.13597 D5 -2.07762 0.00012 0.00786 -0.03201 -0.02411 -2.10173 D6 0.04774 -0.00038 0.01418 -0.04714 -0.03298 0.01476 D7 2.11174 -0.00011 0.00743 -0.04574 -0.03834 2.07340 D8 1.04165 0.00025 0.00972 -0.02939 -0.01964 1.02201 D9 -3.11618 -0.00024 0.01604 -0.04453 -0.02851 3.13850 D10 -1.05218 0.00002 0.00929 -0.04313 -0.03386 -1.08604 D11 -1.17573 -0.00061 -0.02706 0.02645 -0.00065 -1.17638 D12 3.00776 -0.00046 -0.02969 0.02964 -0.00008 3.00768 D13 0.95074 -0.00010 -0.02690 0.03408 0.00715 0.95789 D14 2.97782 -0.00036 -0.03322 0.04191 0.00869 2.98652 D15 0.87813 -0.00022 -0.03585 0.04510 0.00927 0.88740 D16 -1.17889 0.00015 -0.03306 0.04954 0.01650 -1.16239 D17 0.92768 0.00020 -0.02648 0.04130 0.01483 0.94251 D18 -1.17201 0.00035 -0.02910 0.04448 0.01540 -1.15661 D19 3.05415 0.00071 -0.02631 0.04893 0.02264 3.07679 D20 2.00724 0.00005 -0.02791 0.06258 0.03468 2.04192 D21 -1.11379 -0.00028 -0.02773 0.04242 0.01470 -1.09909 D22 -2.18908 0.00050 -0.02361 0.06508 0.04146 -2.14762 D23 0.97308 0.00018 -0.02343 0.04492 0.02148 0.99456 D24 -0.10931 0.00010 -0.02894 0.05508 0.02614 -0.08318 D25 3.05285 -0.00022 -0.02876 0.03492 0.00615 3.05900 D26 0.02234 -0.00036 0.00313 -0.02420 -0.02107 0.00128 D27 -3.12073 -0.00053 0.00027 -0.02120 -0.02093 3.14153 D28 -3.14068 -0.00002 0.00297 -0.00320 -0.00024 -3.14092 D29 -0.00057 -0.00019 0.00011 -0.00020 -0.00010 -0.00067 Item Value Threshold Converged? Maximum Force 0.006912 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.058839 0.001800 NO RMS Displacement 0.023340 0.001200 NO Predicted change in Energy=-2.057390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.790639 2.832593 -0.358040 2 1 0 -4.008145 2.381540 -1.307531 3 1 0 -3.986153 3.886237 -0.275630 4 6 0 -3.313904 2.131985 0.649304 5 6 0 -2.975414 2.703501 2.002778 6 6 0 -1.480277 2.491317 2.359185 7 6 0 -1.160698 1.032189 2.567253 8 6 0 -0.324162 0.332054 1.831064 9 1 0 -3.125224 1.080633 0.530247 10 1 0 -3.198792 3.763850 2.016225 11 1 0 -3.587272 2.229952 2.766361 12 1 0 -1.261867 3.036697 3.272870 13 1 0 -0.861303 2.902438 1.570793 14 1 0 -1.674046 0.560505 3.388195 15 1 0 0.205243 0.770203 1.005226 16 1 0 -0.133010 -0.706522 2.023698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073448 0.000000 3 H 1.074794 1.824669 0.000000 4 C 1.316385 2.091280 2.093996 0.000000 5 C 2.500943 3.482576 2.758912 1.507679 0.000000 6 C 3.582953 4.454994 3.894543 2.532785 1.551607 7 C 4.326128 4.994261 4.920444 3.086158 2.530832 8 C 4.802222 5.255749 5.520919 3.684408 3.561233 9 H 2.073932 2.418540 3.043361 1.074763 2.196472 10 H 2.618140 3.689605 2.426419 2.131832 1.083707 11 H 3.188482 4.098379 3.486559 2.136880 1.087051 12 H 4.429430 5.380645 4.553603 3.451443 2.158795 13 H 3.508031 4.296358 3.760562 2.730932 2.166945 14 H 4.865863 5.551038 5.461680 3.558118 2.864502 15 H 4.698831 5.069308 5.377551 3.790188 3.853482 16 H 5.619276 5.970752 6.420830 4.479304 4.439364 6 7 8 9 10 6 C 0.000000 7 C 1.508137 0.000000 8 C 2.505579 1.316037 0.000000 9 H 2.835647 2.830389 3.177805 0.000000 10 H 2.165701 3.452453 4.480514 3.068093 0.000000 11 H 2.161836 2.713401 3.889047 2.556292 1.751133 12 H 1.086261 2.127483 3.205182 3.849710 2.420659 13 H 1.083379 2.140187 2.638775 3.086591 2.530671 14 H 2.196461 1.077014 2.073411 3.247202 3.803758 15 H 2.763406 2.091497 1.074362 3.378459 4.644513 16 H 3.486238 2.091581 1.073447 3.791789 5.420637 11 12 13 14 15 11 H 0.000000 12 H 2.512946 0.000000 13 H 3.051643 1.753722 0.000000 14 H 2.614224 2.512911 3.073784 0.000000 15 H 4.428954 3.525850 2.450268 3.042079 0.000000 16 H 4.594165 4.104442 3.709465 2.417023 1.825492 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 2.529568 0.685111 -0.182887 2 1 0 2.945351 1.673063 -0.124872 3 1 0 3.133206 -0.057398 -0.672259 4 6 0 1.347222 0.399914 0.320690 5 6 0 0.699838 -0.960478 0.263029 6 6 0 -0.660071 -0.919178 -0.482910 7 6 0 -1.692184 -0.134186 0.287158 8 6 0 -2.263700 0.974059 -0.133694 9 1 0 0.767918 1.168509 0.799003 10 1 0 1.361254 -1.657241 -0.238438 11 1 0 0.534447 -1.333001 1.270775 12 1 0 -1.013552 -1.937907 -0.614083 13 1 0 -0.517265 -0.487798 -1.466388 14 1 0 -1.956520 -0.540044 1.249117 15 1 0 -2.024548 1.406527 -1.087650 16 1 0 -2.994329 1.493838 0.456476 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9759081 1.9434922 1.6682750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8954624227 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= 9.75D-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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001215 -0.000498 -0.000446 Ang= 0.16 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=4722985. 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) = -231.692646669 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000067352 -0.000158410 0.000156851 2 1 0.000027790 0.000025046 -0.000039785 3 1 0.000007234 0.000015491 -0.000060089 4 6 -0.000130152 -0.000073305 -0.000334770 5 6 -0.000326114 0.001023650 -0.000262236 6 6 -0.000106074 -0.000557331 0.000219868 7 6 0.001022049 0.000137525 0.000597708 8 6 0.000069468 -0.000693945 -0.000195756 9 1 -0.000058447 -0.000185966 -0.000184585 10 1 -0.000313754 0.000519806 0.000210768 11 1 0.000084064 -0.000137708 0.000008429 12 1 -0.000035201 0.000191529 0.000259694 13 1 -0.000174011 0.000115968 -0.000266093 14 1 -0.000165614 -0.000175635 -0.000017779 15 1 0.000145492 -0.000007968 0.000005849 16 1 0.000020622 -0.000038745 -0.000098074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023650 RMS 0.000308109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001349060 RMS 0.000323714 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 11 12 DE= -1.71D-04 DEPred=-2.06D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.3490D+00 3.5493D-01 Trust test= 8.32D-01 RLast= 1.18D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00302 0.01285 0.01368 Eigenvalues --- 0.02650 0.02683 0.02709 0.02756 0.04025 Eigenvalues --- 0.04139 0.05599 0.06285 0.09128 0.09639 Eigenvalues --- 0.12677 0.12857 0.15640 0.15929 0.15999 Eigenvalues --- 0.16005 0.16039 0.16173 0.18040 0.21338 Eigenvalues --- 0.21633 0.22355 0.26913 0.28281 0.30794 Eigenvalues --- 0.37069 0.37219 0.37223 0.37229 0.37231 Eigenvalues --- 0.37234 0.37242 0.37278 0.37514 0.38507 Eigenvalues --- 0.55208 0.59056 RFO step: Lambda=-2.57741365D-05 EMin= 2.29617086D-03 Quartic linear search produced a step of -0.13631. Iteration 1 RMS(Cart)= 0.01252740 RMS(Int)= 0.00002823 Iteration 2 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00002 0.00004 0.00001 0.00004 2.02856 R2 2.03107 0.00001 -0.00003 0.00009 0.00006 2.03112 R3 2.48761 -0.00009 -0.00017 0.00008 -0.00009 2.48752 R4 2.84910 0.00061 0.00065 0.00148 0.00213 2.85123 R5 2.03101 0.00019 0.00006 0.00044 0.00050 2.03151 R6 2.93211 0.00101 0.00443 -0.00144 0.00299 2.93510 R7 2.04791 0.00058 0.00029 0.00109 0.00138 2.04929 R8 2.05423 0.00002 0.00052 -0.00029 0.00023 2.05446 R9 2.84997 0.00103 0.00177 0.00075 0.00252 2.85249 R10 2.05274 0.00031 -0.00005 0.00073 0.00068 2.05341 R11 2.04729 0.00014 0.00030 0.00014 0.00044 2.04773 R12 2.48695 0.00070 0.00035 0.00036 0.00071 2.48766 R13 2.03526 0.00014 -0.00008 0.00051 0.00043 2.03569 R14 2.03025 0.00006 -0.00002 0.00025 0.00023 2.03048 R15 2.02852 0.00002 0.00010 -0.00011 -0.00001 2.02851 A1 2.02961 -0.00006 0.00005 -0.00050 -0.00045 2.02916 A2 2.12541 0.00000 0.00004 -0.00001 0.00003 2.12544 A3 2.12816 0.00006 -0.00009 0.00051 0.00042 2.12859 A4 2.17308 0.00002 -0.00005 0.00009 0.00004 2.17312 A5 2.09374 -0.00020 0.00019 -0.00124 -0.00105 2.09269 A6 2.01622 0.00018 -0.00015 0.00121 0.00106 2.01728 A7 1.95057 0.00019 -0.00099 0.00202 0.00104 1.95161 A8 1.91321 -0.00001 0.00103 0.00022 0.00125 1.91446 A9 1.91675 -0.00007 -0.00089 -0.00026 -0.00115 1.91560 A10 1.90665 0.00010 0.00092 -0.00008 0.00083 1.90748 A11 1.89806 -0.00021 -0.00056 -0.00167 -0.00222 1.89584 A12 1.87706 -0.00001 0.00053 -0.00034 0.00020 1.87726 A13 1.94786 0.00135 -0.00062 0.00620 0.00558 1.95344 A14 1.89473 -0.00042 -0.00086 -0.00073 -0.00160 1.89313 A15 1.90868 -0.00061 -0.00044 -0.00280 -0.00324 1.90544 A16 1.90403 -0.00039 0.00082 -0.00243 -0.00161 1.90243 A17 1.92461 -0.00023 -0.00028 0.00055 0.00027 1.92488 A18 1.88252 0.00026 0.00144 -0.00103 0.00040 1.88292 A19 2.18002 0.00057 0.00037 0.00158 0.00196 2.18198 A20 2.01295 -0.00021 -0.00032 -0.00025 -0.00057 2.01238 A21 2.09022 -0.00037 -0.00008 -0.00133 -0.00142 2.08880 A22 2.12499 0.00003 0.00005 0.00028 0.00033 2.12532 A23 2.12648 0.00007 0.00017 0.00003 0.00020 2.12668 A24 2.03171 -0.00011 -0.00022 -0.00031 -0.00053 2.03118 D1 3.13144 -0.00002 -0.00084 0.00193 0.00109 3.13253 D2 0.00844 -0.00005 -0.00020 -0.00179 -0.00199 0.00645 D3 -0.01298 0.00004 0.00037 0.00133 0.00170 -0.01128 D4 -3.13597 0.00001 0.00101 -0.00239 -0.00138 -3.13735 D5 -2.10173 -0.00016 0.00329 -0.01174 -0.00846 -2.11019 D6 0.01476 0.00009 0.00450 -0.01036 -0.00586 0.00889 D7 2.07340 0.00002 0.00523 -0.01079 -0.00556 2.06784 D8 1.02201 -0.00014 0.00268 -0.00820 -0.00552 1.01649 D9 3.13850 0.00011 0.00389 -0.00681 -0.00293 3.13557 D10 -1.08604 0.00005 0.00462 -0.00725 -0.00263 -1.08867 D11 -1.17638 0.00003 0.00009 -0.01098 -0.01089 -1.18727 D12 3.00768 -0.00006 0.00001 -0.01132 -0.01131 2.99637 D13 0.95789 0.00022 -0.00098 -0.00810 -0.00908 0.94882 D14 2.98652 -0.00016 -0.00119 -0.01253 -0.01372 2.97280 D15 0.88740 -0.00024 -0.00126 -0.01287 -0.01413 0.87327 D16 -1.16239 0.00003 -0.00225 -0.00965 -0.01190 -1.17429 D17 0.94251 -0.00008 -0.00202 -0.01114 -0.01316 0.92935 D18 -1.15661 -0.00016 -0.00210 -0.01148 -0.01358 -1.17019 D19 3.07679 0.00011 -0.00309 -0.00825 -0.01135 3.06544 D20 2.04192 -0.00008 -0.00473 0.00884 0.00411 2.04603 D21 -1.09909 0.00007 -0.00200 0.01426 0.01226 -1.08683 D22 -2.14762 -0.00001 -0.00565 0.01022 0.00457 -2.14304 D23 0.99456 0.00015 -0.00293 0.01564 0.01272 1.00728 D24 -0.08318 -0.00006 -0.00356 0.00782 0.00425 -0.07893 D25 3.05900 0.00009 -0.00084 0.01324 0.01240 3.07140 D26 0.00128 0.00018 0.00287 0.00342 0.00629 0.00757 D27 3.14153 0.00013 0.00285 0.00150 0.00435 -3.13731 D28 -3.14092 0.00002 0.00003 -0.00222 -0.00218 3.14008 D29 -0.00067 -0.00003 0.00001 -0.00414 -0.00413 -0.00480 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.033915 0.001800 NO RMS Displacement 0.012500 0.001200 NO Predicted change in Energy=-1.723541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801835 2.841245 -0.358887 2 1 0 -4.021153 2.394865 -1.310192 3 1 0 -4.002998 3.893286 -0.269498 4 6 0 -3.316035 2.137278 0.641700 5 6 0 -2.975535 2.702449 1.998586 6 6 0 -1.478888 2.488062 2.354223 7 6 0 -1.154645 1.030025 2.572179 8 6 0 -0.314690 0.325784 1.843161 9 1 0 -3.123564 1.087289 0.514578 10 1 0 -3.200364 3.763118 2.019513 11 1 0 -3.585488 2.222795 2.760052 12 1 0 -1.258990 3.039298 3.264456 13 1 0 -0.862787 2.895532 1.561378 14 1 0 -1.674279 0.560177 3.390514 15 1 0 0.220266 0.759861 1.018592 16 1 0 -0.124677 -0.711894 2.041645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073470 0.000000 3 H 1.074825 1.824456 0.000000 4 C 1.316337 2.091274 2.094222 0.000000 5 C 2.501942 3.483668 2.760069 1.508807 0.000000 6 C 3.589120 4.460912 3.902525 2.535920 1.553188 7 C 4.345029 5.015223 4.938270 3.102316 2.538040 8 C 4.830811 5.287968 5.549236 3.705819 3.571105 9 H 2.073488 2.417687 3.043321 1.075027 2.198394 10 H 2.620764 3.692255 2.429144 2.134269 1.084437 11 H 3.187014 4.097108 3.484685 2.137132 1.087171 12 H 4.431015 5.382587 4.554966 3.453103 2.159264 13 H 3.511177 4.297890 3.769423 2.727486 2.166134 14 H 4.877271 5.565118 5.470671 3.569116 2.867064 15 H 4.733593 5.107457 5.414194 3.813758 3.866159 16 H 5.648791 6.005772 6.449066 4.501377 4.448257 6 7 8 9 10 6 C 0.000000 7 C 1.509473 0.000000 8 C 2.508383 1.316415 0.000000 9 H 2.837502 2.848445 3.199187 0.000000 10 H 2.168243 3.458352 4.491490 3.070959 0.000000 11 H 2.161673 2.714221 3.890690 2.558300 1.751946 12 H 1.086619 2.127748 3.205455 3.853415 2.417174 13 H 1.083612 2.141732 2.642616 3.078417 2.535125 14 H 2.197457 1.077242 2.073096 3.263324 3.803605 15 H 2.767257 2.092128 1.074483 3.397417 4.660698 16 H 3.488740 2.092029 1.073441 3.816061 5.430108 11 12 13 14 15 11 H 0.000000 12 H 2.516683 0.000000 13 H 3.050000 1.754458 0.000000 14 H 2.610460 2.516822 3.075410 0.000000 15 H 4.433579 3.525328 2.455344 3.042234 0.000000 16 H 4.594097 4.105286 3.713353 2.416378 1.825290 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 2.541917 0.680677 -0.180996 2 1 0 2.961425 1.667262 -0.126224 3 1 0 3.145978 -0.066938 -0.662068 4 6 0 1.354943 0.403510 0.316010 5 6 0 0.702366 -0.955858 0.263438 6 6 0 -0.659262 -0.914083 -0.482629 7 6 0 -1.699802 -0.136894 0.286631 8 6 0 -2.280098 0.967971 -0.132272 9 1 0 0.776968 1.177981 0.786991 10 1 0 1.361808 -1.658763 -0.233617 11 1 0 0.533909 -1.321909 1.273176 12 1 0 -1.008540 -1.933974 -0.618893 13 1 0 -0.514125 -0.478139 -1.464008 14 1 0 -1.957213 -0.541957 1.251055 15 1 0 -2.047763 1.401966 -1.087354 16 1 0 -3.012828 1.482533 0.459851 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0297111 1.9246268 1.6565509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6033233771 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= 9.82D-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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000045 -0.000409 Ang= 0.06 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=4722955. 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) = -231.692659297 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000013103 -0.000002913 0.000046517 2 1 0.000011204 -0.000003693 -0.000008939 3 1 0.000036909 -0.000007078 -0.000016656 4 6 -0.000037070 0.000024153 0.000201635 5 6 0.000010444 0.000004042 -0.000113515 6 6 0.000194289 -0.000117091 0.000077544 7 6 -0.000412987 0.000039203 -0.000348207 8 6 0.000091167 -0.000013561 -0.000022161 9 1 0.000096332 -0.000049126 0.000033009 10 1 -0.000027870 -0.000060475 0.000066224 11 1 -0.000065332 0.000032665 -0.000062829 12 1 -0.000039917 0.000136431 0.000020029 13 1 0.000054893 0.000001565 0.000029866 14 1 0.000077337 0.000034317 0.000076230 15 1 0.000000084 -0.000020439 0.000002871 16 1 0.000023621 0.000002001 0.000018383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412987 RMS 0.000100972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000335608 RMS 0.000086711 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.26D-05 DEPred=-1.72D-05 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.3490D+00 1.4163D-01 Trust test= 7.33D-01 RLast= 4.72D-02 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00229 0.00248 0.00320 0.01351 0.01405 Eigenvalues --- 0.02651 0.02672 0.02709 0.02757 0.04008 Eigenvalues --- 0.04046 0.05593 0.06273 0.09142 0.09603 Eigenvalues --- 0.12756 0.12967 0.15745 0.15977 0.16000 Eigenvalues --- 0.16012 0.16040 0.16256 0.20571 0.20912 Eigenvalues --- 0.21649 0.22126 0.27351 0.28372 0.31399 Eigenvalues --- 0.36926 0.37155 0.37223 0.37229 0.37231 Eigenvalues --- 0.37235 0.37240 0.37261 0.37508 0.38545 Eigenvalues --- 0.54666 0.59084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.24955901D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79200 0.20800 Iteration 1 RMS(Cart)= 0.00485616 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00001 -0.00001 0.00003 0.00002 2.02858 R2 2.03112 -0.00002 -0.00001 -0.00002 -0.00003 2.03109 R3 2.48752 -0.00004 0.00002 -0.00007 -0.00005 2.48747 R4 2.85123 -0.00024 -0.00044 -0.00014 -0.00058 2.85065 R5 2.03151 0.00006 -0.00010 0.00025 0.00015 2.03166 R6 2.93510 -0.00005 -0.00062 0.00052 -0.00011 2.93499 R7 2.04929 -0.00005 -0.00029 0.00028 -0.00001 2.04928 R8 2.05446 -0.00002 -0.00005 -0.00005 -0.00009 2.05436 R9 2.85249 -0.00013 -0.00053 0.00036 -0.00016 2.85233 R10 2.05341 0.00008 -0.00014 0.00036 0.00022 2.05363 R11 2.04773 0.00001 -0.00009 0.00010 0.00001 2.04774 R12 2.48766 0.00009 -0.00015 0.00040 0.00025 2.48791 R13 2.03569 0.00001 -0.00009 0.00012 0.00003 2.03572 R14 2.03048 -0.00001 -0.00005 0.00003 -0.00001 2.03046 R15 2.02851 0.00001 0.00000 0.00001 0.00002 2.02853 A1 2.02916 0.00000 0.00009 -0.00012 -0.00002 2.02913 A2 2.12544 -0.00001 -0.00001 -0.00003 -0.00004 2.12541 A3 2.12859 0.00001 -0.00009 0.00015 0.00006 2.12865 A4 2.17312 0.00005 -0.00001 0.00021 0.00020 2.17332 A5 2.09269 0.00004 0.00022 -0.00009 0.00013 2.09282 A6 2.01728 -0.00009 -0.00022 -0.00014 -0.00036 2.01692 A7 1.95161 -0.00029 -0.00022 -0.00073 -0.00094 1.95066 A8 1.91446 0.00016 -0.00026 0.00150 0.00124 1.91570 A9 1.91560 -0.00002 0.00024 -0.00100 -0.00076 1.91484 A10 1.90748 0.00008 -0.00017 0.00112 0.00095 1.90843 A11 1.89584 0.00015 0.00046 -0.00039 0.00007 1.89591 A12 1.87726 -0.00008 -0.00004 -0.00050 -0.00055 1.87672 A13 1.95344 -0.00034 -0.00116 0.00037 -0.00079 1.95265 A14 1.89313 0.00001 0.00033 -0.00047 -0.00014 1.89299 A15 1.90544 0.00015 0.00067 -0.00070 -0.00002 1.90541 A16 1.90243 0.00022 0.00033 0.00100 0.00133 1.90376 A17 1.92488 0.00003 -0.00006 -0.00024 -0.00030 1.92458 A18 1.88292 -0.00007 -0.00008 0.00004 -0.00005 1.88287 A19 2.18198 0.00004 -0.00041 0.00075 0.00034 2.18232 A20 2.01238 -0.00003 0.00012 -0.00029 -0.00017 2.01220 A21 2.08880 -0.00001 0.00029 -0.00044 -0.00015 2.08865 A22 2.12532 0.00002 -0.00007 0.00019 0.00012 2.12544 A23 2.12668 -0.00001 -0.00004 0.00003 -0.00001 2.12666 A24 2.03118 -0.00001 0.00011 -0.00022 -0.00011 2.03108 D1 3.13253 -0.00003 -0.00023 -0.00138 -0.00161 3.13092 D2 0.00645 0.00001 0.00041 0.00029 0.00070 0.00716 D3 -0.01128 0.00001 -0.00035 0.00007 -0.00029 -0.01157 D4 -3.13735 0.00005 0.00029 0.00174 0.00202 -3.13533 D5 -2.11019 0.00001 0.00176 -0.00143 0.00033 -2.10986 D6 0.00889 0.00003 0.00122 0.00053 0.00175 0.01065 D7 2.06784 0.00002 0.00116 0.00021 0.00137 2.06921 D8 1.01649 -0.00003 0.00115 -0.00304 -0.00189 1.01460 D9 3.13557 -0.00001 0.00061 -0.00108 -0.00047 3.13511 D10 -1.08867 -0.00002 0.00055 -0.00139 -0.00085 -1.08951 D11 -1.18727 0.00014 0.00227 0.00466 0.00692 -1.18035 D12 2.99637 0.00006 0.00235 0.00350 0.00585 3.00222 D13 0.94882 0.00005 0.00189 0.00411 0.00600 0.95481 D14 2.97280 0.00007 0.00285 0.00247 0.00533 2.97813 D15 0.87327 -0.00001 0.00294 0.00131 0.00425 0.87752 D16 -1.17429 -0.00002 0.00248 0.00193 0.00440 -1.16989 D17 0.92935 0.00003 0.00274 0.00267 0.00541 0.93476 D18 -1.17019 -0.00004 0.00282 0.00151 0.00434 -1.16585 D19 3.06544 -0.00005 0.00236 0.00213 0.00449 3.06993 D20 2.04603 0.00004 -0.00086 -0.00050 -0.00136 2.04468 D21 -1.08683 -0.00004 -0.00255 -0.00273 -0.00528 -1.09211 D22 -2.14304 -0.00001 -0.00095 -0.00020 -0.00115 -2.14419 D23 1.00728 -0.00009 -0.00265 -0.00242 -0.00507 1.00221 D24 -0.07893 0.00006 -0.00088 0.00030 -0.00058 -0.07951 D25 3.07140 -0.00002 -0.00258 -0.00192 -0.00450 3.06689 D26 0.00757 -0.00004 -0.00131 -0.00044 -0.00175 0.00582 D27 -3.13731 -0.00007 -0.00090 -0.00170 -0.00260 -3.13991 D28 3.14008 0.00004 0.00045 0.00188 0.00233 -3.14077 D29 -0.00480 0.00002 0.00086 0.00062 0.00148 -0.00332 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013426 0.001800 NO RMS Displacement 0.004858 0.001200 NO Predicted change in Energy=-2.227440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798794 2.837416 -0.358664 2 1 0 -4.016249 2.388379 -1.309157 3 1 0 -3.998683 3.890003 -0.273110 4 6 0 -3.315353 2.136135 0.644915 5 6 0 -2.975640 2.705022 2.000102 6 6 0 -1.479513 2.489094 2.356746 7 6 0 -1.156899 1.030007 2.569431 8 6 0 -0.317737 0.327031 1.838043 9 1 0 -3.122308 1.085776 0.521093 10 1 0 -3.199999 3.765821 2.019168 11 1 0 -3.586648 2.227397 2.761926 12 1 0 -1.260492 3.037901 3.268795 13 1 0 -0.862421 2.898592 1.565715 14 1 0 -1.674292 0.558916 3.388494 15 1 0 0.216705 0.762645 1.013962 16 1 0 -0.127340 -0.710963 2.034541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073479 0.000000 3 H 1.074809 1.824438 0.000000 4 C 1.316313 2.091238 2.094221 0.000000 5 C 2.501776 3.483435 2.760125 1.508498 0.000000 6 C 3.588014 4.459150 3.901912 2.534809 1.553131 7 C 4.338211 5.006446 4.933088 3.096160 2.537248 8 C 4.821339 5.275700 5.540858 3.698934 3.570091 9 H 2.073608 2.417792 3.043433 1.075106 2.197939 10 H 2.621940 3.693420 2.430608 2.134889 1.084433 11 H 3.186724 4.096850 3.485036 2.136273 1.087121 12 H 4.431887 5.382724 4.557287 3.452590 2.159195 13 H 3.511305 4.297888 3.768331 2.728752 2.166070 14 H 4.873014 5.558743 5.468664 3.564818 2.868259 15 H 4.723664 5.094879 5.404297 3.807638 3.864759 16 H 5.638971 5.992483 6.440609 4.494492 4.447803 6 7 8 9 10 6 C 0.000000 7 C 1.509387 0.000000 8 C 2.508643 1.316547 0.000000 9 H 2.835084 2.839301 3.189932 0.000000 10 H 2.168886 3.458572 4.490603 3.071303 0.000000 11 H 2.161637 2.715599 3.892394 2.557390 1.751552 12 H 1.086734 2.128727 3.206969 3.850586 2.419323 13 H 1.083616 2.141442 2.642682 3.079712 2.534162 14 H 2.197278 1.077259 2.073140 3.255199 3.806189 15 H 2.767824 2.092309 1.074475 3.390625 4.658688 16 H 3.488918 2.092146 1.073450 3.806393 5.429831 11 12 13 14 15 11 H 0.000000 12 H 2.514922 0.000000 13 H 3.050056 1.754523 0.000000 14 H 2.614101 2.516133 3.075019 0.000000 15 H 4.434678 3.527488 2.455853 3.042331 0.000000 16 H 4.596723 4.106263 3.713358 2.416370 1.825231 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 2.537395 0.683849 -0.181087 2 1 0 2.953652 1.671786 -0.125674 3 1 0 3.142827 -0.060839 -0.664931 4 6 0 1.352048 0.402129 0.317175 5 6 0 0.702982 -0.958483 0.262261 6 6 0 -0.659612 -0.916925 -0.481934 7 6 0 -1.696938 -0.135446 0.287152 8 6 0 -2.275189 0.970227 -0.132857 9 1 0 0.771709 1.174212 0.789350 10 1 0 1.363181 -1.659818 -0.235999 11 1 0 0.536293 -1.326236 1.271620 12 1 0 -1.010097 -1.936904 -0.615334 13 1 0 -0.515352 -0.483496 -1.464559 14 1 0 -1.956710 -0.540080 1.251142 15 1 0 -2.042213 1.402877 -1.088385 16 1 0 -3.007406 1.486400 0.458513 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0043236 1.9309366 1.6598243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6668576274 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= 9.80D-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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000025 -0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660960 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000031466 -0.000000225 -0.000023372 2 1 -0.000028972 -0.000007064 0.000004435 3 1 -0.000011951 -0.000005708 0.000004973 4 6 0.000045238 0.000087869 -0.000044800 5 6 -0.000104611 -0.000116645 0.000020897 6 6 0.000079746 -0.000002988 -0.000071641 7 6 0.000058517 0.000023360 0.000048882 8 6 -0.000009425 0.000101489 0.000066345 9 1 -0.000024297 0.000024440 0.000040685 10 1 0.000043711 -0.000055172 -0.000026592 11 1 -0.000039078 -0.000000895 0.000038914 12 1 0.000013140 -0.000036417 -0.000016681 13 1 0.000032077 0.000017673 0.000007638 14 1 -0.000028009 -0.000018755 -0.000027723 15 1 -0.000023351 -0.000005904 -0.000012908 16 1 -0.000034199 -0.000005059 -0.000009052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116645 RMS 0.000043472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115684 RMS 0.000032389 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.66D-06 DEPred=-2.23D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 4.3490D+00 5.7814D-02 Trust test= 7.46D-01 RLast= 1.93D-02 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00228 0.00256 0.00315 0.01363 0.01540 Eigenvalues --- 0.02647 0.02703 0.02753 0.02803 0.04044 Eigenvalues --- 0.04793 0.05586 0.06277 0.09125 0.09608 Eigenvalues --- 0.12712 0.12959 0.15764 0.15936 0.15987 Eigenvalues --- 0.16002 0.16054 0.16126 0.19644 0.21132 Eigenvalues --- 0.22034 0.22180 0.27659 0.28350 0.31377 Eigenvalues --- 0.36865 0.37219 0.37226 0.37229 0.37231 Eigenvalues --- 0.37234 0.37242 0.37294 0.37734 0.38606 Eigenvalues --- 0.55841 0.59054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.71492066D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67799 0.24874 0.07327 Iteration 1 RMS(Cart)= 0.00078711 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 0.00000 -0.00001 0.00002 0.00001 2.02859 R2 2.03109 0.00000 0.00001 -0.00001 -0.00001 2.03108 R3 2.48747 0.00001 0.00002 0.00000 0.00003 2.48750 R4 2.85065 -0.00002 0.00003 -0.00015 -0.00012 2.85053 R5 2.03166 -0.00003 -0.00008 0.00003 -0.00006 2.03160 R6 2.93499 0.00007 -0.00018 0.00044 0.00026 2.93525 R7 2.04928 -0.00006 -0.00010 -0.00005 -0.00015 2.04913 R8 2.05436 0.00005 0.00001 0.00004 0.00005 2.05442 R9 2.85233 -0.00009 -0.00013 -0.00008 -0.00021 2.85211 R10 2.05363 -0.00003 -0.00012 0.00006 -0.00006 2.05357 R11 2.04774 0.00002 -0.00003 0.00004 0.00001 2.04774 R12 2.48791 -0.00012 -0.00013 0.00001 -0.00013 2.48779 R13 2.03572 0.00000 -0.00004 0.00004 0.00000 2.03572 R14 2.03046 0.00000 -0.00001 0.00000 -0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02852 A1 2.02913 0.00000 0.00004 -0.00004 0.00000 2.02913 A2 2.12541 0.00000 0.00001 0.00000 0.00001 2.12541 A3 2.12865 0.00000 -0.00005 0.00004 -0.00001 2.12864 A4 2.17332 0.00005 -0.00007 0.00024 0.00017 2.17349 A5 2.09282 0.00001 0.00004 0.00005 0.00009 2.09291 A6 2.01692 -0.00005 0.00004 -0.00028 -0.00024 2.01667 A7 1.95066 0.00005 0.00023 -0.00019 0.00004 1.95070 A8 1.91570 -0.00003 -0.00049 0.00023 -0.00026 1.91544 A9 1.91484 0.00000 0.00033 -0.00007 0.00026 1.91509 A10 1.90843 -0.00004 -0.00037 0.00000 -0.00036 1.90807 A11 1.89591 0.00001 0.00014 0.00017 0.00031 1.89621 A12 1.87672 0.00001 0.00016 -0.00014 0.00002 1.87674 A13 1.95265 -0.00004 -0.00016 -0.00015 -0.00031 1.95235 A14 1.89299 0.00002 0.00016 -0.00021 -0.00005 1.89294 A15 1.90541 0.00004 0.00025 0.00009 0.00034 1.90575 A16 1.90376 -0.00002 -0.00031 0.00015 -0.00016 1.90360 A17 1.92458 0.00002 0.00008 0.00013 0.00021 1.92479 A18 1.88287 -0.00002 -0.00001 -0.00001 -0.00003 1.88285 A19 2.18232 -0.00005 -0.00025 0.00010 -0.00016 2.18217 A20 2.01220 0.00003 0.00010 0.00001 0.00011 2.01231 A21 2.08865 0.00002 0.00015 -0.00011 0.00004 2.08869 A22 2.12544 0.00001 -0.00006 0.00010 0.00004 2.12547 A23 2.12666 -0.00002 -0.00001 -0.00007 -0.00008 2.12659 A24 2.03108 0.00001 0.00007 -0.00003 0.00004 2.03112 D1 3.13092 0.00004 0.00044 0.00076 0.00120 3.13211 D2 0.00716 0.00001 -0.00008 0.00014 0.00006 0.00722 D3 -0.01157 0.00000 -0.00003 0.00035 0.00031 -0.01125 D4 -3.13533 -0.00002 -0.00055 -0.00027 -0.00082 -3.13614 D5 -2.10986 0.00002 0.00052 0.00034 0.00086 -2.10901 D6 0.01065 -0.00002 -0.00013 0.00038 0.00025 0.01089 D7 2.06921 -0.00002 -0.00003 0.00031 0.00027 2.06948 D8 1.01460 0.00004 0.00101 0.00093 0.00195 1.01654 D9 3.13511 0.00000 0.00036 0.00097 0.00134 3.13644 D10 -1.08951 0.00000 0.00046 0.00090 0.00136 -1.08815 D11 -1.18035 -0.00005 -0.00143 0.00054 -0.00089 -1.18124 D12 3.00222 -0.00001 -0.00105 0.00059 -0.00047 3.00175 D13 0.95481 -0.00002 -0.00127 0.00067 -0.00060 0.95422 D14 2.97813 -0.00001 -0.00071 0.00037 -0.00034 2.97779 D15 0.87752 0.00002 -0.00033 0.00041 0.00008 0.87760 D16 -1.16989 0.00001 -0.00055 0.00050 -0.00005 -1.16994 D17 0.93476 -0.00001 -0.00078 0.00045 -0.00033 0.93443 D18 -1.16585 0.00003 -0.00040 0.00049 0.00009 -1.16576 D19 3.06993 0.00001 -0.00061 0.00057 -0.00004 3.06989 D20 2.04468 0.00001 0.00014 0.00098 0.00112 2.04579 D21 -1.09211 0.00003 0.00080 0.00135 0.00215 -1.08996 D22 -2.14419 -0.00001 0.00003 0.00072 0.00076 -2.14343 D23 1.00221 0.00002 0.00070 0.00109 0.00179 1.00400 D24 -0.07951 -0.00002 -0.00013 0.00088 0.00075 -0.07875 D25 3.06689 0.00000 0.00054 0.00125 0.00179 3.06868 D26 0.00582 -0.00001 0.00010 -0.00010 0.00000 0.00582 D27 -3.13991 0.00004 0.00052 0.00070 0.00122 -3.13869 D28 -3.14077 -0.00004 -0.00059 -0.00049 -0.00108 3.14134 D29 -0.00332 0.00001 -0.00017 0.00031 0.00014 -0.00318 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-3.003938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798683 2.837685 -0.358724 2 1 0 -4.017227 2.388584 -1.308943 3 1 0 -3.997970 3.890382 -0.273179 4 6 0 -3.315541 2.136160 0.644845 5 6 0 -2.975689 2.704568 2.000130 6 6 0 -1.479255 2.489085 2.356349 7 6 0 -1.156726 1.030155 2.569436 8 6 0 -0.316980 0.327347 1.838679 9 1 0 -3.123780 1.085557 0.521365 10 1 0 -3.199955 3.765306 2.019258 11 1 0 -3.586609 2.226937 2.762062 12 1 0 -1.260176 3.037984 3.268294 13 1 0 -0.862231 2.898535 1.565235 14 1 0 -1.675392 0.558773 3.387527 15 1 0 0.217984 0.763006 1.014968 16 1 0 -0.127434 -0.710892 2.034697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074804 1.824439 0.000000 4 C 1.316326 2.091261 2.094223 0.000000 5 C 2.501846 3.483477 2.760280 1.508437 0.000000 6 C 3.587881 4.459347 3.901535 2.534906 1.553268 7 C 4.338343 5.006957 4.932953 3.096414 2.537005 8 C 4.822098 5.277125 5.541195 3.699785 3.570151 9 H 2.073645 2.417882 3.043443 1.075075 2.197697 10 H 2.621784 3.693267 2.430584 2.134592 1.084355 11 H 3.187051 4.096907 3.485535 2.136428 1.087150 12 H 4.431635 5.382764 4.556767 3.452578 2.159257 13 H 3.511135 4.298250 3.767809 2.728930 2.166440 14 H 4.871981 5.557808 5.467609 3.563782 2.867068 15 H 4.724927 5.097066 5.405004 3.808982 3.865198 16 H 5.639055 5.993094 6.440424 4.494599 4.447372 6 7 8 9 10 6 C 0.000000 7 C 1.509274 0.000000 8 C 2.508381 1.316480 0.000000 9 H 2.835758 2.840241 3.191916 0.000000 10 H 2.168681 3.458111 4.490402 3.070918 0.000000 11 H 2.162005 2.715460 3.892499 2.556890 1.751525 12 H 1.086705 2.128493 3.206395 3.851053 2.419055 13 H 1.083619 2.141493 2.642551 3.080772 2.534242 14 H 2.197249 1.077259 2.073106 3.254261 3.805037 15 H 2.767539 2.092264 1.074470 3.393387 4.658831 16 H 3.488658 2.092040 1.073448 3.807295 5.429270 11 12 13 14 15 11 H 0.000000 12 H 2.515225 0.000000 13 H 3.050520 1.754485 0.000000 14 H 2.612801 2.516567 3.075136 0.000000 15 H 4.435128 3.526749 2.455635 3.042305 0.000000 16 H 4.596280 4.105963 3.713258 2.416272 1.825250 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 2.537560 0.683662 -0.181486 2 1 0 2.954483 1.671273 -0.125184 3 1 0 3.142533 -0.061019 -0.665905 4 6 0 1.352355 0.402091 0.317235 5 6 0 0.702849 -0.958253 0.262566 6 6 0 -0.659616 -0.916515 -0.482141 7 6 0 -1.696896 -0.135445 0.287202 8 6 0 -2.275799 0.969751 -0.132955 9 1 0 0.772738 1.173907 0.790659 10 1 0 1.362840 -1.659591 -0.235793 11 1 0 0.536125 -1.326112 1.271911 12 1 0 -1.010104 -1.936442 -0.615688 13 1 0 -0.515369 -0.482962 -1.464716 14 1 0 -1.955322 -0.539333 1.251866 15 1 0 -2.043442 1.402182 -1.088726 16 1 0 -3.007198 1.486346 0.459055 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065141 1.9304467 1.6597500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6662947999 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= 9.80D-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\1 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000031 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000005774 -0.000021556 0.000016374 2 1 0.000013363 0.000001579 -0.000002008 3 1 0.000004947 0.000002292 0.000001001 4 6 -0.000049747 0.000015975 -0.000013079 5 6 0.000025080 0.000004453 -0.000022294 6 6 -0.000011539 -0.000019029 0.000026924 7 6 0.000007757 0.000007290 -0.000005515 8 6 -0.000023420 -0.000000215 -0.000010941 9 1 0.000008637 0.000003420 -0.000006991 10 1 0.000008251 0.000006305 -0.000004301 11 1 0.000000409 -0.000012157 0.000008796 12 1 0.000006825 0.000001103 -0.000000530 13 1 -0.000001319 0.000006799 -0.000002712 14 1 0.000003745 0.000000728 0.000000154 15 1 0.000003498 0.000001492 0.000006286 16 1 0.000009287 0.000001523 0.000008838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049747 RMS 0.000012818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034757 RMS 0.000008246 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.47D-07 DEPred=-3.00D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 5.40D-03 DXMaxT set to 2.59D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00229 0.00258 0.00318 0.01381 0.01614 Eigenvalues --- 0.02644 0.02709 0.02751 0.03203 0.04041 Eigenvalues --- 0.04910 0.05581 0.06317 0.09048 0.09558 Eigenvalues --- 0.12678 0.12982 0.15750 0.15934 0.15992 Eigenvalues --- 0.16015 0.16032 0.16193 0.20723 0.20981 Eigenvalues --- 0.21422 0.22439 0.27369 0.28411 0.31392 Eigenvalues --- 0.36764 0.37185 0.37219 0.37226 0.37231 Eigenvalues --- 0.37235 0.37242 0.37293 0.37612 0.38357 Eigenvalues --- 0.55054 0.59147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.24052316D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70761 0.20200 0.07291 0.01748 Iteration 1 RMS(Cart)= 0.00025959 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00000 -0.00001 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R3 2.48750 -0.00003 0.00000 -0.00003 -0.00003 2.48746 R4 2.85053 0.00001 0.00005 -0.00002 0.00003 2.85056 R5 2.03160 0.00000 0.00000 0.00000 -0.00001 2.03159 R6 2.93525 0.00000 -0.00012 0.00012 0.00001 2.93526 R7 2.04913 0.00000 0.00002 -0.00002 0.00000 2.04914 R8 2.05442 0.00001 -0.00001 0.00005 0.00003 2.05445 R9 2.85211 -0.00001 0.00003 -0.00007 -0.00004 2.85208 R10 2.05357 0.00000 -0.00002 0.00002 0.00000 2.05357 R11 2.04774 0.00000 -0.00001 0.00003 0.00002 2.04776 R12 2.48779 -0.00001 0.00000 -0.00003 -0.00002 2.48776 R13 2.03572 0.00000 -0.00001 0.00001 0.00000 2.03572 R14 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03045 R15 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02913 0.00000 0.00001 0.00000 0.00001 2.02915 A2 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A3 2.12864 0.00000 -0.00001 0.00000 -0.00001 2.12863 A4 2.17349 0.00001 -0.00007 0.00010 0.00003 2.17352 A5 2.09291 -0.00001 -0.00002 -0.00001 -0.00003 2.09288 A6 2.01667 0.00000 0.00009 -0.00009 -0.00001 2.01667 A7 1.95070 0.00003 0.00006 0.00007 0.00013 1.95083 A8 1.91544 -0.00001 -0.00006 0.00000 -0.00006 1.91538 A9 1.91509 -0.00001 0.00001 -0.00001 0.00000 1.91509 A10 1.90807 -0.00001 0.00001 -0.00012 -0.00011 1.90796 A11 1.89621 -0.00002 -0.00006 0.00001 -0.00005 1.89617 A12 1.87674 0.00001 0.00004 0.00005 0.00009 1.87683 A13 1.95235 0.00002 0.00006 0.00000 0.00007 1.95241 A14 1.89294 0.00000 0.00005 -0.00004 0.00001 1.89296 A15 1.90575 -0.00001 -0.00004 0.00000 -0.00004 1.90571 A16 1.90360 -0.00001 -0.00005 0.00001 -0.00004 1.90356 A17 1.92479 0.00000 -0.00004 0.00006 0.00002 1.92481 A18 1.88285 0.00000 0.00001 -0.00003 -0.00003 1.88282 A19 2.18217 0.00000 -0.00002 0.00002 0.00000 2.18216 A20 2.01231 0.00000 -0.00001 0.00002 0.00001 2.01232 A21 2.08869 0.00000 0.00003 -0.00003 -0.00001 2.08869 A22 2.12547 0.00000 -0.00003 0.00003 0.00000 2.12547 A23 2.12659 0.00000 0.00002 -0.00003 -0.00001 2.12658 A24 2.03112 0.00000 0.00001 0.00000 0.00001 2.03113 D1 3.13211 -0.00002 -0.00022 -0.00026 -0.00049 3.13163 D2 0.00722 -0.00001 -0.00005 0.00002 -0.00003 0.00719 D3 -0.01125 0.00000 -0.00010 -0.00003 -0.00013 -0.01138 D4 -3.13614 0.00001 0.00008 0.00025 0.00033 -3.13581 D5 -2.10901 0.00000 -0.00013 0.00012 -0.00001 -2.10902 D6 0.01089 0.00000 -0.00013 0.00002 -0.00011 0.01078 D7 2.06948 0.00001 -0.00011 0.00007 -0.00004 2.06945 D8 1.01654 -0.00001 -0.00030 -0.00015 -0.00045 1.01609 D9 3.13644 -0.00001 -0.00030 -0.00025 -0.00055 3.13589 D10 -1.08815 0.00000 -0.00028 -0.00020 -0.00048 -1.08863 D11 -1.18124 0.00000 -0.00018 -0.00002 -0.00020 -1.18144 D12 3.00175 0.00000 -0.00019 -0.00001 -0.00020 3.00155 D13 0.95422 0.00000 -0.00021 0.00006 -0.00015 0.95406 D14 2.97779 0.00000 -0.00014 0.00001 -0.00013 2.97766 D15 0.87760 0.00000 -0.00016 0.00003 -0.00013 0.87747 D16 -1.16994 0.00000 -0.00018 0.00009 -0.00008 -1.17002 D17 0.93443 0.00000 -0.00016 0.00001 -0.00015 0.93428 D18 -1.16576 0.00000 -0.00018 0.00003 -0.00015 -1.16591 D19 3.06989 0.00000 -0.00019 0.00009 -0.00010 3.06979 D20 2.04579 0.00000 -0.00028 0.00026 -0.00002 2.04577 D21 -1.08996 -0.00001 -0.00037 0.00022 -0.00015 -1.09011 D22 -2.14343 0.00001 -0.00020 0.00021 0.00001 -2.14342 D23 1.00400 0.00000 -0.00029 0.00017 -0.00012 1.00388 D24 -0.07875 0.00000 -0.00024 0.00021 -0.00003 -0.07878 D25 3.06868 0.00000 -0.00033 0.00017 -0.00016 3.06852 D26 0.00582 0.00000 0.00005 -0.00001 0.00004 0.00586 D27 -3.13869 -0.00001 -0.00020 -0.00013 -0.00033 -3.13902 D28 3.14134 0.00001 0.00014 0.00003 0.00018 3.14151 D29 -0.00318 -0.00001 -0.00010 -0.00008 -0.00019 -0.00337 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-2.306399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,9) 1.0751 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5533 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5093 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R11 R(6,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(8,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7773 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9618 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.532 -DE/DX = 0.0 ! ! A5 A(1,4,9) 119.9147 -DE/DX = 0.0 ! ! A6 A(5,4,9) 115.547 -DE/DX = 0.0 ! ! A7 A(4,5,6) 111.767 -DE/DX = 0.0 ! ! A8 A(4,5,10) 109.7468 -DE/DX = 0.0 ! ! A9 A(4,5,11) 109.7268 -DE/DX = 0.0 ! ! A10 A(6,5,10) 109.3243 -DE/DX = 0.0 ! ! A11 A(6,5,11) 108.6451 -DE/DX = 0.0 ! ! A12 A(10,5,11) 107.529 -DE/DX = 0.0 ! ! A13 A(5,6,7) 111.8612 -DE/DX = 0.0 ! ! A14 A(5,6,12) 108.4577 -DE/DX = 0.0 ! ! A15 A(5,6,13) 109.1915 -DE/DX = 0.0 ! ! A16 A(7,6,12) 109.0682 -DE/DX = 0.0 ! ! A17 A(7,6,13) 110.2821 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.8793 -DE/DX = 0.0 ! ! A19 A(6,7,8) 125.0289 -DE/DX = 0.0 ! ! A20 A(6,7,14) 115.2969 -DE/DX = 0.0 ! ! A21 A(8,7,14) 119.6734 -DE/DX = 0.0 ! ! A22 A(7,8,15) 121.7807 -DE/DX = 0.0 ! ! A23 A(7,8,16) 121.8444 -DE/DX = 0.0 ! ! A24 A(15,8,16) 116.3747 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4569 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 0.4137 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6447 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) -179.6878 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -120.8372 -DE/DX = 0.0 ! ! D6 D(1,4,5,10) 0.6241 -DE/DX = 0.0 ! ! D7 D(1,4,5,11) 118.5726 -DE/DX = 0.0 ! ! D8 D(9,4,5,6) 58.2436 -DE/DX = 0.0 ! ! D9 D(9,4,5,10) 179.7049 -DE/DX = 0.0 ! ! D10 D(9,4,5,11) -62.3466 -DE/DX = 0.0 ! ! D11 D(4,5,6,7) -67.6801 -DE/DX = 0.0 ! ! D12 D(4,5,6,12) 171.9878 -DE/DX = 0.0 ! ! D13 D(4,5,6,13) 54.6726 -DE/DX = 0.0 ! ! D14 D(10,5,6,7) 170.6148 -DE/DX = 0.0 ! ! D15 D(10,5,6,12) 50.2827 -DE/DX = 0.0 ! ! D16 D(10,5,6,13) -67.0325 -DE/DX = 0.0 ! ! D17 D(11,5,6,7) 53.5389 -DE/DX = 0.0 ! ! D18 D(11,5,6,12) -66.7932 -DE/DX = 0.0 ! ! D19 D(11,5,6,13) 175.8916 -DE/DX = 0.0 ! ! D20 D(5,6,7,8) 117.2152 -DE/DX = 0.0 ! ! D21 D(5,6,7,14) -62.45 -DE/DX = 0.0 ! ! D22 D(12,6,7,8) -122.8097 -DE/DX = 0.0 ! ! D23 D(12,6,7,14) 57.525 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) -4.5123 -DE/DX = 0.0 ! ! D25 D(13,6,7,14) 175.8225 -DE/DX = 0.0 ! ! D26 D(6,7,8,15) 0.3336 -DE/DX = 0.0 ! ! D27 D(6,7,8,16) -179.8339 -DE/DX = 0.0 ! ! D28 D(14,7,8,15) 179.9853 -DE/DX = 0.0 ! ! D29 D(14,7,8,16) -0.1822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798683 2.837685 -0.358724 2 1 0 -4.017227 2.388584 -1.308943 3 1 0 -3.997970 3.890382 -0.273179 4 6 0 -3.315541 2.136160 0.644845 5 6 0 -2.975689 2.704568 2.000130 6 6 0 -1.479255 2.489085 2.356349 7 6 0 -1.156726 1.030155 2.569436 8 6 0 -0.316980 0.327347 1.838679 9 1 0 -3.123780 1.085557 0.521365 10 1 0 -3.199955 3.765306 2.019258 11 1 0 -3.586609 2.226937 2.762062 12 1 0 -1.260176 3.037984 3.268294 13 1 0 -0.862231 2.898535 1.565235 14 1 0 -1.675392 0.558773 3.387527 15 1 0 0.217984 0.763006 1.014968 16 1 0 -0.127434 -0.710892 2.034697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074804 1.824439 0.000000 4 C 1.316326 2.091261 2.094223 0.000000 5 C 2.501846 3.483477 2.760280 1.508437 0.000000 6 C 3.587881 4.459347 3.901535 2.534906 1.553268 7 C 4.338343 5.006957 4.932953 3.096414 2.537005 8 C 4.822098 5.277125 5.541195 3.699785 3.570151 9 H 2.073645 2.417882 3.043443 1.075075 2.197697 10 H 2.621784 3.693267 2.430584 2.134592 1.084355 11 H 3.187051 4.096907 3.485535 2.136428 1.087150 12 H 4.431635 5.382764 4.556767 3.452578 2.159257 13 H 3.511135 4.298250 3.767809 2.728930 2.166440 14 H 4.871981 5.557808 5.467609 3.563782 2.867068 15 H 4.724927 5.097066 5.405004 3.808982 3.865198 16 H 5.639055 5.993094 6.440424 4.494599 4.447372 6 7 8 9 10 6 C 0.000000 7 C 1.509274 0.000000 8 C 2.508381 1.316480 0.000000 9 H 2.835758 2.840241 3.191916 0.000000 10 H 2.168681 3.458111 4.490402 3.070918 0.000000 11 H 2.162005 2.715460 3.892499 2.556890 1.751525 12 H 1.086705 2.128493 3.206395 3.851053 2.419055 13 H 1.083619 2.141493 2.642551 3.080772 2.534242 14 H 2.197249 1.077259 2.073106 3.254261 3.805037 15 H 2.767539 2.092264 1.074470 3.393387 4.658831 16 H 3.488658 2.092040 1.073448 3.807295 5.429270 11 12 13 14 15 11 H 0.000000 12 H 2.515225 0.000000 13 H 3.050520 1.754485 0.000000 14 H 2.612801 2.516567 3.075136 0.000000 15 H 4.435128 3.526749 2.455635 3.042305 0.000000 16 H 4.596280 4.105963 3.713258 2.416272 1.825250 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 2.537560 0.683662 -0.181486 2 1 0 2.954483 1.671273 -0.125184 3 1 0 3.142533 -0.061019 -0.665905 4 6 0 1.352355 0.402091 0.317235 5 6 0 0.702849 -0.958253 0.262566 6 6 0 -0.659616 -0.916515 -0.482141 7 6 0 -1.696896 -0.135445 0.287202 8 6 0 -2.275799 0.969751 -0.132955 9 1 0 0.772738 1.173907 0.790659 10 1 0 1.362840 -1.659591 -0.235793 11 1 0 0.536125 -1.326112 1.271911 12 1 0 -1.010104 -1.936442 -0.615688 13 1 0 -0.515369 -0.482962 -1.464716 14 1 0 -1.955322 -0.539333 1.251866 15 1 0 -2.043442 1.402182 -1.088726 16 1 0 -3.007198 1.486346 0.459055 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065141 1.9304467 1.6597500 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43551 0.50523 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95007 0.96971 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08679 1.10364 1.11574 1.11995 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19477 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40007 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53737 1.59660 1.63881 1.66019 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01320 2.08162 2.33006 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195725 0.396775 0.399797 0.544573 -0.080364 0.000541 2 H 0.396775 0.467848 -0.021973 -0.051771 0.002671 -0.000070 3 H 0.399797 -0.021973 0.472546 -0.054817 -0.001840 0.000012 4 C 0.544573 -0.051771 -0.054817 5.290732 0.265649 -0.090499 5 C -0.080364 0.002671 -0.001840 0.265649 5.462638 0.248870 6 C 0.000541 -0.000070 0.000012 -0.090499 0.248870 5.455937 7 C 0.000198 0.000001 -0.000001 -0.000173 -0.091486 0.270165 8 C 0.000054 0.000000 0.000000 0.000110 0.000614 -0.078897 9 H -0.038964 -0.001940 0.002189 0.394988 -0.039531 -0.001726 10 H 0.001972 0.000058 0.002396 -0.050603 0.393968 -0.037501 11 H 0.000665 -0.000066 0.000083 -0.048369 0.383751 -0.048708 12 H -0.000026 0.000001 -0.000001 0.004086 -0.044838 0.386846 13 H 0.000863 -0.000011 0.000046 -0.000314 -0.041335 0.388732 14 H 0.000000 0.000000 0.000000 0.000154 0.000037 -0.040630 15 H 0.000004 0.000000 0.000000 0.000066 0.000001 -0.001786 16 H 0.000000 0.000000 0.000000 0.000002 -0.000071 0.002579 7 8 9 10 11 12 1 C 0.000198 0.000054 -0.038964 0.001972 0.000665 -0.000026 2 H 0.000001 0.000000 -0.001940 0.000058 -0.000066 0.000001 3 H -0.000001 0.000000 0.002189 0.002396 0.000083 -0.000001 4 C -0.000173 0.000110 0.394988 -0.050603 -0.048369 0.004086 5 C -0.091486 0.000614 -0.039531 0.393968 0.383751 -0.044838 6 C 0.270165 -0.078897 -0.001726 -0.037501 -0.048708 0.386846 7 C 5.288898 0.541983 0.004260 0.003525 -0.001455 -0.048688 8 C 0.541983 5.195643 0.001673 -0.000048 0.000180 0.001060 9 H 0.004260 0.001673 0.441868 0.002172 -0.000049 0.000020 10 H 0.003525 -0.000048 0.002172 0.491657 -0.023290 -0.002191 11 H -0.001455 0.000180 -0.000049 -0.023290 0.514246 -0.000457 12 H -0.048688 0.001060 0.000020 -0.002191 -0.000457 0.503826 13 H -0.048855 0.001850 0.000338 -0.000745 0.003156 -0.021916 14 H 0.397754 -0.041056 0.000078 -0.000037 0.001979 -0.000653 15 H -0.054376 0.399407 0.000050 0.000000 0.000006 0.000055 16 H -0.051578 0.395993 0.000035 0.000001 0.000000 -0.000063 13 14 15 16 1 C 0.000863 0.000000 0.000004 0.000000 2 H -0.000011 0.000000 0.000000 0.000000 3 H 0.000046 0.000000 0.000000 0.000000 4 C -0.000314 0.000154 0.000066 0.000002 5 C -0.041335 0.000037 0.000001 -0.000071 6 C 0.388732 -0.040630 -0.001786 0.002579 7 C -0.048855 0.397754 -0.054376 -0.051578 8 C 0.001850 -0.041056 0.399407 0.395993 9 H 0.000338 0.000078 0.000050 0.000035 10 H -0.000745 -0.000037 0.000000 0.000001 11 H 0.003156 0.001979 0.000006 0.000000 12 H -0.021916 -0.000653 0.000055 -0.000063 13 H 0.489399 0.002209 0.002247 0.000054 14 H 0.002209 0.460407 0.002299 -0.002096 15 H 0.002247 0.002299 0.464953 -0.021370 16 H 0.000054 -0.002096 -0.021370 0.466347 Mulliken charges: 1 1 C -0.421815 2 H 0.208477 3 H 0.201565 4 C -0.203815 5 C -0.458731 6 C -0.453865 7 C -0.210172 8 C -0.418565 9 H 0.234540 10 H 0.218668 11 H 0.218327 12 H 0.222940 13 H 0.224280 14 H 0.219556 15 H 0.208445 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011773 4 C 0.030725 5 C -0.021736 6 C -0.006645 7 C 0.009384 8 C 0.000046 Electronic spatial extent (au): = 771.9819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1583 Y= -0.2968 Z= 0.0522 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0509 YY= -37.4380 ZZ= -39.2172 XY= -0.8905 XZ= -2.1006 YZ= -0.1624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1488 YY= 1.4640 ZZ= -0.3152 XY= -0.8905 XZ= -2.1006 YZ= -0.1624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7586 YYY= 0.4729 ZZZ= 0.0867 XYY= 0.1299 XXY= 4.9275 XXZ= -1.0530 XZZ= -4.0053 YZZ= -0.8142 YYZ= -0.1301 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7580 YYYY= -212.9171 ZZZZ= -90.0133 XXXY= -11.2147 XXXZ= -30.2799 YYYX= 2.8016 YYYZ= 1.4255 ZZZX= -2.5787 ZZZY= -2.9687 XXYY= -148.5138 XXZZ= -145.8515 YYZZ= -50.9647 XXYZ= 1.3046 YYXZ= 0.0234 ZZXY= -3.3551 N-N= 2.176662947999D+02 E-N=-9.735493515223D+02 KE= 2.312809649806D+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||1 hexadie ne opt||0,1|C,-3.7986827068,2.8376853487,-0.3587240556|H,-4.0172273984 ,2.3885835545,-1.3089433291|H,-3.9979695059,3.8903819451,-0.2731789387 |C,-3.3155412132,2.1361601547,0.6448454805|C,-2.975688918,2.7045679417 ,2.0001300032|C,-1.4792548564,2.4890850269,2.3563493669|C,-1.156726219 6,1.0301548608,2.5694361391|C,-0.3169799589,0.3273469446,1.8386786706| H,-3.1237800653,1.0855572435,0.5213645167|H,-3.1999547193,3.7653057498 ,2.0192576737|H,-3.5866087054,2.2269368289,2.762062237|H,-1.2601762283 ,3.0379837276,3.26829377|H,-0.8622312421,2.8985345672,1.5652348458|H,- 1.675391686,0.5587726173,3.3875265768|H,0.2179843006,0.7630058669,1.01 49679207|H,-0.1274337969,-0.7108920183,2.0346973723||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6926612|RMSD=4.516e-009|RMSF=1.282e-005|Dipo le=0.0167371,0.0300112,0.1294385|Quadrupole=-1.9361732,1.3621482,0.574 025,-0.4571925,-0.8368228,0.0202037|PG=C01 [X(C6H10)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 13:24:25 2015.