Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1972. 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 29-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.23093 -0.0856 -2.99628 H -1.94162 0.56534 -2.19785 H -3.19012 -0.55948 -2.97934 C -1.3825 -0.30984 -4.02897 H -1.67181 -0.96077 -4.82739 C -0.00198 0.37221 -4.05334 H 0.69524 -0.25224 -4.57185 H 0.33644 0.52839 -3.05036 C -0.11201 1.72819 -4.77501 H -0.80923 2.35264 -4.2565 H -0.45043 1.57201 -5.77799 C 1.2685 2.41023 -4.79938 H 1.93838 2.23319 -5.61475 C 1.63493 3.23467 -3.78814 H 0.96505 3.41172 -2.97278 H 2.59411 3.70856 -3.80508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230928 -0.085597 -2.996276 2 1 0 -1.941618 0.565338 -2.197851 3 1 0 -3.190117 -0.559484 -2.979339 4 6 0 -1.382498 -0.309837 -4.028967 5 1 0 -1.671808 -0.960773 -4.827392 6 6 0 -0.001982 0.372206 -4.053344 7 1 0 0.695239 -0.252239 -4.571852 8 1 0 0.336435 0.528392 -3.050359 9 6 0 -0.112013 1.728192 -4.775006 10 1 0 -0.809235 2.352636 -4.256498 11 1 0 -0.450431 1.572005 -5.777992 12 6 0 1.268502 2.410235 -4.799383 13 1 0 1.938382 2.233186 -5.614746 14 6 0 1.634926 3.234672 -3.788145 15 1 0 0.965046 3.411721 -2.972783 16 1 0 2.594115 3.708559 -3.805082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.091012 2.952076 3.972428 2.732978 3.471114 11 H 3.695370 4.006797 4.458877 2.732978 2.968226 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.442084 5.432428 6.406706 4.473243 4.884134 14 C 5.157138 4.737725 6.191190 4.661157 5.442084 15 H 4.737725 4.141390 5.747687 4.525095 5.432428 16 H 6.191190 5.747687 7.235703 5.657834 6.406706 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 3.067328 14 C 3.308098 3.695370 3.091012 2.509019 2.640315 15 H 3.367701 4.006797 2.952076 2.691159 2.432624 16 H 4.234691 4.458877 3.972428 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725963 -2.474267 0.765416 2 1 0 0.725963 -1.939267 1.692063 3 1 0 0.725963 -3.544267 0.765416 4 6 0 0.725963 -1.796667 -0.408222 5 1 0 0.725963 -2.331667 -1.334869 6 6 0 0.725963 -0.256667 -0.408222 7 1 0 1.230366 0.100000 -1.281873 8 1 0 1.230366 0.100000 0.465430 9 6 0 -0.725963 0.256667 -0.408222 10 1 0 -1.230366 -0.100000 0.465430 11 1 0 -1.230366 -0.100000 -1.281873 12 6 0 -0.725963 1.796667 -0.408222 13 1 0 -0.725963 2.331667 -1.334869 14 6 0 -0.725963 2.474267 0.765416 15 1 0 -0.725963 1.939267 1.692063 16 1 0 -0.725963 3.544267 0.765416 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446142 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4362345309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.88D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682884865 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223073 0.400249 0.394232 0.526405 -0.039494 -0.089702 2 H 0.400249 0.464464 -0.018955 -0.054391 0.001986 -0.001864 3 H 0.394232 -0.018955 0.462834 -0.050294 -0.001327 0.002488 4 C 0.526405 -0.054391 -0.050294 5.308190 0.399335 0.272101 5 H -0.039494 0.001986 -0.001327 0.399335 0.445118 -0.030577 6 C -0.089702 -0.001864 0.002488 0.272101 -0.030577 5.465607 7 H 0.002638 0.000056 -0.000053 -0.042695 -0.001220 0.386533 8 H -0.000172 0.001525 0.000048 -0.043478 0.001545 0.391887 9 C -0.000082 0.000286 -0.000052 -0.089798 0.001050 0.228290 10 H 0.002427 0.000377 -0.000018 -0.000672 0.000086 -0.045111 11 H 0.000384 0.000007 -0.000002 0.000140 0.000375 -0.046543 12 C -0.000032 -0.000012 0.000001 0.005610 -0.000047 -0.089798 13 H 0.000000 0.000000 0.000000 -0.000047 0.000001 0.001050 14 C -0.000003 0.000000 0.000000 -0.000032 0.000000 -0.000082 15 H 0.000000 0.000011 0.000000 -0.000012 0.000000 0.000286 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C 0.002638 -0.000172 -0.000082 0.002427 0.000384 -0.000032 2 H 0.000056 0.001525 0.000286 0.000377 0.000007 -0.000012 3 H -0.000053 0.000048 -0.000052 -0.000018 -0.000002 0.000001 4 C -0.042695 -0.043478 -0.089798 -0.000672 0.000140 0.005610 5 H -0.001220 0.001545 0.001050 0.000086 0.000375 -0.000047 6 C 0.386533 0.391887 0.228290 -0.045111 -0.046543 -0.089798 7 H 0.498327 -0.021040 -0.046543 0.003062 -0.000972 0.000140 8 H -0.021040 0.477211 -0.045111 -0.000947 0.003062 -0.000672 9 C -0.046543 -0.045111 5.465607 0.391887 0.386533 0.272101 10 H 0.003062 -0.000947 0.391887 0.477211 -0.021040 -0.043478 11 H -0.000972 0.003062 0.386533 -0.021040 0.498327 -0.042695 12 C 0.000140 -0.000672 0.272101 -0.043478 -0.042695 5.308190 13 H 0.000375 0.000086 -0.030577 0.001545 -0.001220 0.399335 14 C 0.000384 0.002427 -0.089702 -0.000172 0.002638 0.526405 15 H 0.000007 0.000377 -0.001864 0.001525 0.000056 -0.054391 16 H -0.000002 -0.000018 0.002488 0.000048 -0.000053 -0.050294 13 14 15 16 1 C 0.000000 -0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000011 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000047 -0.000032 -0.000012 0.000001 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.001050 -0.000082 0.000286 -0.000052 7 H 0.000375 0.000384 0.000007 -0.000002 8 H 0.000086 0.002427 0.000377 -0.000018 9 C -0.030577 -0.089702 -0.001864 0.002488 10 H 0.001545 -0.000172 0.001525 0.000048 11 H -0.001220 0.002638 0.000056 -0.000053 12 C 0.399335 0.526405 -0.054391 -0.050294 13 H 0.445118 -0.039494 0.001986 -0.001327 14 C -0.039494 5.223073 0.400249 0.394232 15 H 0.001986 0.400249 0.464464 -0.018955 16 H -0.001327 0.394232 -0.018955 0.462834 Mulliken charges: 1 1 C -0.419923 2 H 0.206262 3 H 0.211098 4 C -0.230364 5 H 0.223168 6 C -0.444512 7 H 0.221002 8 H 0.233269 9 C -0.444512 10 H 0.233269 11 H 0.221002 12 C -0.230364 13 H 0.223168 14 C -0.419923 15 H 0.206262 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002563 4 C -0.007196 6 C 0.009759 9 C 0.009759 12 C -0.007196 14 C -0.002563 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3465 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9963 YY= -38.2037 ZZ= -35.8416 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9824 YY= 0.8101 ZZ= 3.1723 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1214 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3271 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= 0.6306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9133 YYYY= -760.3308 ZZZZ= -145.8787 XXXY= 149.3619 XXXZ= 0.0000 YYYX= 119.4113 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.4656 XXZZ= -55.4244 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.5911 N-N= 2.144362345309D+02 E-N=-9.669756335954D+02 KE= 2.311256365447D+02 Symmetry A KE= 1.168522171343D+02 Symmetry B KE= 1.142734194104D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028729832 -0.013317527 -0.044571305 2 1 -0.002977347 -0.000213772 0.004489285 3 1 -0.003390717 0.002396859 0.004233432 4 6 -0.014876724 0.015763026 0.049061776 5 1 0.001611152 -0.000281852 -0.004111523 6 6 -0.028412195 -0.008576520 -0.010484834 7 1 0.008937314 -0.005250404 -0.002905301 8 1 0.003919609 0.000770865 0.007233752 9 6 0.031339279 0.002208216 -0.001927340 10 1 -0.006317419 0.004445925 0.002934059 11 1 -0.006181231 -0.000745862 -0.008781752 12 6 -0.006815600 0.031431834 0.042923597 13 1 0.000046800 -0.003325267 -0.002918951 14 6 -0.007923794 -0.031949089 -0.043655815 15 1 0.001160021 0.004167634 0.003217010 16 1 0.001151020 0.002475935 0.005263910 ------------------------------------------------------------------- Cartesian Forces: Max 0.049061776 RMS 0.017229971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159445 RMS 0.008740241 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.33308065D-02 EMin= 2.36824073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995704 RMS(Int)= 0.00213703 Iteration 2 RMS(Cart)= 0.00278568 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R2 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R3 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R4 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R5 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R6 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R7 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R8 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R9 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R10 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R11 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R12 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R13 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 A1 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A2 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A3 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A4 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A5 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A6 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A7 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A8 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A9 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A10 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A11 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A12 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A13 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A14 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A15 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A16 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A17 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A18 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A19 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A20 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A23 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D2 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D3 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D4 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D5 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D6 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D7 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D8 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D9 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D10 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D11 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D12 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D13 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D14 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D15 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D16 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D17 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D18 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D19 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D20 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D21 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D22 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D23 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D24 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D25 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D26 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D27 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D28 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D29 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.242796 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250363 -0.154428 -3.017205 2 1 0 -2.004438 0.436856 -2.155865 3 1 0 -3.217689 -0.617453 -3.045509 4 6 0 -1.390920 -0.304278 -3.999632 5 1 0 -1.656780 -0.907334 -4.847448 6 6 0 -0.029595 0.376761 -4.024997 7 1 0 0.686774 -0.253558 -4.539630 8 1 0 0.316091 0.523416 -3.011142 9 6 0 -0.097703 1.752576 -4.746947 10 1 0 -0.803718 2.389871 -4.232841 11 1 0 -0.453960 1.599422 -5.759349 12 6 0 1.264704 2.431264 -4.776896 13 1 0 1.921988 2.182718 -5.588900 14 6 0 1.672835 3.263308 -3.845557 15 1 0 1.031128 3.533107 -3.028598 16 1 0 2.653661 3.696962 -3.874499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.072806 1.837120 0.000000 4 C 1.313872 2.079702 2.084590 0.000000 5 H 2.066155 3.028585 2.401552 1.073847 0.000000 6 C 2.495920 2.719793 3.480202 1.522388 2.230036 7 H 3.309739 3.660823 4.196385 2.147320 2.452431 8 H 2.654467 2.474641 3.713538 2.139177 3.051440 9 C 3.355982 3.475696 4.271562 2.541956 3.084793 10 H 3.169229 3.093513 4.034974 2.767243 3.460783 11 H 3.717849 4.091532 4.462920 2.756550 2.926117 12 C 4.705104 4.640555 5.690714 3.890972 4.436923 13 H 5.429952 5.500053 6.381699 4.436923 4.785996 14 C 5.268640 4.936216 6.294252 4.705104 5.429952 15 H 4.936216 4.423019 5.939687 4.640555 5.500053 16 H 6.294252 5.939687 7.333087 5.690714 6.381699 6 7 8 9 10 6 C 0.000000 7 H 1.084128 0.000000 8 H 1.081160 1.754243 0.000000 9 C 1.555223 2.164015 2.166813 0.000000 10 H 2.166813 3.050148 2.496032 1.081160 0.000000 11 H 2.164015 2.494499 3.050148 1.084128 1.754243 12 C 2.541956 2.756550 2.767243 1.522388 2.139177 13 H 3.084793 2.926117 3.460783 2.230036 3.051440 14 C 3.355982 3.717849 3.169229 2.495920 2.654467 15 H 3.475696 4.091532 3.093513 2.719793 2.474641 16 H 4.271562 4.462920 4.034974 3.480202 3.713538 11 12 13 14 15 11 H 0.000000 12 C 2.147320 0.000000 13 H 2.452431 1.073847 0.000000 14 C 3.309739 1.313872 2.066155 0.000000 15 H 3.660823 2.079702 3.028585 1.073314 0.000000 16 H 4.196385 2.084590 2.401552 1.072806 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103913 -2.632270 0.716701 2 1 0 0.106119 -2.208962 1.680391 3 1 0 -0.485993 -3.634192 0.683830 4 6 0 0.103913 -1.942709 -0.382196 5 1 0 -0.106198 -2.390640 -1.335275 6 6 0 0.594312 -0.501471 -0.379564 7 1 0 1.205506 -0.319980 -1.256397 8 1 0 1.202989 -0.332208 0.497802 9 6 0 -0.594312 0.501471 -0.379564 10 1 0 -1.202989 0.332208 0.497802 11 1 0 -1.205506 0.319980 -1.256397 12 6 0 -0.103913 1.942709 -0.382196 13 1 0 0.106198 2.390640 -1.335275 14 6 0 0.103913 2.632270 0.716701 15 1 0 -0.106119 2.208962 1.680391 16 1 0 0.485993 3.634192 0.683830 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157662 1.5470399 1.4667871 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6952575161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986390 0.000000 0.000000 0.164423 Ang= 18.93 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690151391 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577771 -0.001368636 -0.000239019 2 1 -0.002348114 0.000112674 0.002025337 3 1 -0.000591459 0.000532864 0.002308955 4 6 0.005541031 0.004024215 -0.001014067 5 1 0.000955776 0.000425818 -0.002513228 6 6 -0.005639736 -0.003606956 -0.002732958 7 1 0.001231977 -0.000124315 0.000965417 8 1 0.001748439 0.001419904 0.000548774 9 6 0.006803284 0.001075486 -0.002201016 10 1 -0.002057766 -0.000746919 0.000762911 11 1 -0.001450521 0.000599788 -0.000038694 12 6 -0.005449455 -0.004223453 0.000625741 13 1 -0.000054522 -0.002386629 -0.001308500 14 6 0.000865645 0.000742325 -0.000981696 15 1 0.001405112 0.001938967 0.001973422 16 1 -0.000381921 0.001584867 0.001818619 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803284 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280505 RMS 0.001794953 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= -7.27D-03 DEPred=-7.15D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0521D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12636 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.63643 RFO step: Lambda=-2.12135856D-03 EMin= 2.34239417D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769539 RMS(Int)= 0.00641557 Iteration 2 RMS(Cart)= 0.01013197 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 ClnCor: largest displacement from symmetrization is 4.02D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R2 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R3 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R4 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R5 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R6 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R7 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R8 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R9 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R10 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R11 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R12 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R13 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R14 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R15 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 A1 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A2 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A3 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A4 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A5 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A6 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A7 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A8 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A9 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A10 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A11 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A12 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A13 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A14 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A15 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A16 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A17 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A18 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A19 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A20 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A23 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D2 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D3 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D4 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D5 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D6 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D7 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D8 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D9 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D10 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D11 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D12 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D13 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09906 D14 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D15 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D16 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D17 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D18 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D19 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D20 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D21 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D22 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D23 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D24 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D25 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D26 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D27 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D28 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D29 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.451376 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266154 -0.253958 -3.010507 2 1 0 -2.014896 0.197998 -2.067670 3 1 0 -3.236168 -0.709143 -3.074725 4 6 0 -1.425450 -0.259366 -4.022213 5 1 0 -1.705420 -0.733297 -4.947279 6 6 0 -0.059848 0.390210 -3.999012 7 1 0 0.663600 -0.246734 -4.499486 8 1 0 0.275556 0.528237 -2.977408 9 6 0 -0.081761 1.770266 -4.712244 10 1 0 -0.779550 2.420660 -4.197171 11 1 0 -0.448350 1.630807 -5.725019 12 6 0 1.296156 2.393047 -4.741265 13 1 0 1.970294 2.009406 -5.487655 14 6 0 1.703162 3.331214 -3.913890 15 1 0 1.052990 3.747154 -3.165153 16 1 0 2.697854 3.732709 -3.954320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075331 0.000000 3 H 1.073426 1.824436 0.000000 4 C 1.315431 2.092096 2.092542 0.000000 5 H 2.072504 3.042241 2.418725 1.076449 0.000000 6 C 2.501975 2.754857 3.485956 1.512401 2.206668 7 H 3.286422 3.644977 4.177554 2.142914 2.459577 8 H 2.659551 2.486534 3.724618 2.146009 3.065310 9 C 3.430008 3.633566 4.333499 2.530029 2.993215 10 H 3.282033 3.316787 4.134069 2.762306 3.371549 11 H 3.771647 4.228854 4.502372 2.725258 2.788207 12 C 4.763634 4.788467 5.739591 3.867748 4.338886 13 H 5.404311 5.555110 6.349803 4.338886 4.617933 14 C 5.424484 5.200916 6.436277 4.763634 5.404311 15 H 5.200916 4.817977 6.185761 4.788467 5.555110 16 H 6.436277 6.185761 7.464338 5.739591 6.349803 6 7 8 9 10 6 C 0.000000 7 H 1.086071 0.000000 8 H 1.084076 1.751537 0.000000 9 C 1.553620 2.160814 2.163323 0.000000 10 H 2.163323 3.047797 2.486430 1.084076 0.000000 11 H 2.160814 2.502703 3.047797 1.086071 1.751537 12 C 2.530029 2.725258 2.762306 1.512401 2.146009 13 H 2.993215 2.788207 3.371549 2.206668 3.065310 14 C 3.430008 3.771647 3.282033 2.501975 2.659551 15 H 3.633566 4.228854 3.316787 2.754857 2.486534 16 H 4.333499 4.502372 4.134069 3.485956 3.724618 11 12 13 14 15 11 H 0.000000 12 C 2.142914 0.000000 13 H 2.459577 1.076449 0.000000 14 C 3.286422 1.315431 2.072504 0.000000 15 H 3.644977 2.092096 3.042241 1.075331 0.000000 16 H 4.177554 2.092542 2.418725 1.073426 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047644 -2.711824 0.679799 2 1 0 0.284990 -2.392071 1.651112 3 1 0 -0.450817 -3.704841 0.619710 4 6 0 0.047644 -1.933287 -0.376213 5 1 0 -0.282854 -2.291576 -1.335974 6 6 0 0.579170 -0.517682 -0.346227 7 1 0 1.205148 -0.336897 -1.215145 8 1 0 1.189387 -0.361859 0.536143 9 6 0 -0.579170 0.517682 -0.346227 10 1 0 -1.189387 0.361859 0.536143 11 1 0 -1.205148 0.336897 -1.215145 12 6 0 -0.047644 1.933287 -0.376213 13 1 0 0.282854 2.291576 -1.335974 14 6 0 0.047644 2.711824 0.679799 15 1 0 -0.284990 2.392071 1.651112 16 1 0 0.450817 3.704841 0.619710 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352153 1.4970619 1.4285807 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1378501687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.67D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001186 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691741027 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391489 -0.000837552 0.001496392 2 1 -0.000097361 0.000093088 -0.000394187 3 1 -0.000046746 0.000159036 -0.000202269 4 6 0.002175794 -0.000251332 -0.000468851 5 1 -0.000504492 0.001056944 -0.000446177 6 6 -0.000100984 -0.000680354 0.000123865 7 1 -0.000314840 -0.000454269 0.000632182 8 1 -0.000436870 0.000500200 -0.000461681 9 6 0.000173005 0.000523662 -0.000429266 10 1 0.000473355 -0.000579577 0.000306972 11 1 0.000145558 0.000822566 0.000085650 12 6 -0.001778513 -0.000613012 -0.001215803 13 1 0.000427576 -0.000889601 0.000772338 14 6 -0.000022989 0.001739310 0.000261185 15 1 0.000213039 -0.000344762 -0.000096339 16 1 0.000085958 -0.000244348 0.000035990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175794 RMS 0.000700340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119809 RMS 0.000402980 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5511D+00 Trust test= 1.11D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00238 0.01257 0.01326 Eigenvalues --- 0.02681 0.02682 0.02697 0.02752 0.04099 Eigenvalues --- 0.04104 0.05380 0.05452 0.08928 0.09149 Eigenvalues --- 0.12468 0.12606 0.15667 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20568 0.21949 Eigenvalues --- 0.22001 0.22439 0.27231 0.28519 0.28950 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37417 Eigenvalues --- 0.53930 0.62802 RFO step: Lambda=-9.50176486D-04 EMin= 1.63812936D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930256 RMS(Int)= 0.01547021 Iteration 2 RMS(Cart)= 0.02293627 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038416 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 ClnCor: largest displacement from symmetrization is 4.41D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R2 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R3 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R4 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R5 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R6 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R7 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R8 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R9 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R10 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R11 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R12 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R13 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R14 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R15 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 A1 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A2 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A3 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A4 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A5 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A6 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A7 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A8 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A9 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A10 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A11 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A12 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A13 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A14 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A15 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A16 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A17 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A18 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A19 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A20 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A23 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D2 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D3 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D4 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D5 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D6 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D7 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D8 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D9 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D10 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D11 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D12 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D13 -3.09906 0.00029 0.02465 0.00368 0.02832 -3.07073 D14 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D15 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D16 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D17 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D18 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D19 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D20 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D21 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D22 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D23 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D24 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D25 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D26 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D27 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D28 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D29 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.641062 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263396 -0.390120 -3.003176 2 1 0 -1.960703 -0.141237 -2.001896 3 1 0 -3.253411 -0.792325 -3.106878 4 6 0 -1.471087 -0.205990 -4.038317 5 1 0 -1.815899 -0.459107 -5.027068 6 6 0 -0.095640 0.404506 -3.970024 7 1 0 0.621480 -0.251126 -4.455901 8 1 0 0.219564 0.527339 -2.940165 9 6 0 -0.061978 1.790798 -4.673349 10 1 0 -0.741434 2.460450 -4.158610 11 1 0 -0.424563 1.675086 -5.690862 12 6 0 1.333910 2.356823 -4.691733 13 1 0 2.049681 1.802862 -5.276019 14 6 0 1.722998 3.418220 -4.017032 15 1 0 1.042090 3.992200 -3.414506 16 1 0 2.740403 3.760832 -4.029480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075233 0.000000 3 H 1.073617 1.820987 0.000000 4 C 1.316501 2.095454 2.094766 0.000000 5 H 2.073922 3.045271 2.421694 1.077308 0.000000 6 C 2.503077 2.765832 3.485533 1.506394 2.196010 7 H 3.232993 3.563971 4.138543 2.134303 2.512032 8 H 2.647790 2.465950 3.718986 2.145229 3.077555 9 C 3.520245 3.804547 4.394497 2.525078 2.874618 10 H 3.431785 3.592605 4.242254 2.767086 3.229939 11 H 3.856170 4.389446 4.557135 2.713774 2.632721 12 C 4.830893 4.932545 5.785534 3.855252 4.238302 13 H 5.345804 5.530153 6.289909 4.238302 4.485665 14 C 5.605595 5.504559 6.581923 4.830893 5.345804 15 H 5.504559 5.300712 6.437208 4.932545 5.530153 16 H 6.581923 6.437208 7.583419 5.785534 6.289909 6 7 8 9 10 6 C 0.000000 7 H 1.086366 0.000000 8 H 1.083997 1.750714 0.000000 9 C 1.554865 2.164220 2.163220 0.000000 10 H 2.163220 3.049353 2.478919 1.083997 0.000000 11 H 2.164220 2.515875 3.049353 1.086366 1.750714 12 C 2.525078 2.713774 2.767086 1.506394 2.145229 13 H 2.874618 2.632721 3.229939 2.196010 3.077555 14 C 3.520245 3.856170 3.431785 2.503077 2.647790 15 H 3.804547 4.389446 3.592605 2.765832 2.465950 16 H 4.394497 4.557135 4.242254 3.485533 3.718986 11 12 13 14 15 11 H 0.000000 12 C 2.134303 0.000000 13 H 2.512032 1.077308 0.000000 14 C 3.232993 1.316501 2.073922 0.000000 15 H 3.563971 2.095454 3.045271 1.075233 0.000000 16 H 4.138543 2.094766 2.421694 1.073617 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028285 -2.802655 0.624097 2 1 0 0.542667 -2.594205 1.545013 3 1 0 -0.440981 -3.765979 0.557403 4 6 0 -0.028285 -1.927419 -0.357705 5 1 0 -0.562440 -2.171165 -1.260953 6 6 0 0.558440 -0.540876 -0.307935 7 1 0 1.198541 -0.381977 -1.171192 8 1 0 1.168496 -0.413372 0.578983 9 6 0 -0.558440 0.540876 -0.307935 10 1 0 -1.168496 0.413372 0.578983 11 1 0 -1.198541 0.381977 -1.171192 12 6 0 0.028285 1.927419 -0.357705 13 1 0 0.562440 2.171165 -1.260953 14 6 0 -0.028285 2.802655 0.624097 15 1 0 -0.542667 2.594205 1.545013 16 1 0 0.440981 3.765979 0.557403 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994514 1.4366218 1.3887622 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5415067464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000299 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692481297 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416364 0.000087300 0.000680131 2 1 0.000638316 0.000109630 -0.000638990 3 1 0.000464622 -0.000707726 -0.000673872 4 6 -0.002240771 0.001553687 0.000482992 5 1 0.000050613 -0.000564781 0.000375048 6 6 0.001933171 0.000359987 -0.000144715 7 1 0.000207419 -0.000119719 -0.000276960 8 1 -0.000710529 -0.000196310 -0.000088830 9 6 -0.001784435 -0.000683583 -0.000485991 10 1 0.000718393 0.000179200 0.000055481 11 1 -0.000068913 -0.000181620 -0.000310366 12 6 0.001593992 -0.000146524 0.002259645 13 1 -0.000076842 0.000621844 -0.000263829 14 6 0.000122004 0.000553124 0.000568090 15 1 -0.000376083 -0.000680156 -0.000472995 16 1 -0.000054593 -0.000184354 -0.001064841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259645 RMS 0.000799627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168903 RMS 0.000477035 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.40D-04 DEPred=-9.51D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3049D+00 Trust test= 7.78D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.01265 0.01586 Eigenvalues --- 0.02681 0.02681 0.02694 0.03008 0.04106 Eigenvalues --- 0.04128 0.05380 0.05449 0.08920 0.09122 Eigenvalues --- 0.12600 0.12664 0.15803 0.15989 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.20548 0.21943 Eigenvalues --- 0.22003 0.22465 0.27565 0.28519 0.28986 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37279 0.37421 Eigenvalues --- 0.53930 0.63129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46040803D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94979 0.05021 Iteration 1 RMS(Cart)= 0.04981648 RMS(Int)= 0.00116235 Iteration 2 RMS(Cart)= 0.00222021 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R2 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R3 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R4 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R5 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R6 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R7 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R8 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R9 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R10 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R11 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R12 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R13 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R14 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R15 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 A1 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A2 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A3 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A4 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A5 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A6 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A7 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A8 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A9 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A10 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A11 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A12 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A13 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A14 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A15 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A16 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A17 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A18 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A19 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A20 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A23 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D2 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D3 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D4 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D5 2.22726 -0.00042 0.01035 -0.08971 -0.07938 2.14789 D6 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D7 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D8 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D9 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D10 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D11 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D12 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D13 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D14 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D15 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D16 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D17 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D18 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D19 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D20 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D21 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D22 -3.03207 0.00036 0.01170 -0.04413 -0.03242 -3.06448 D23 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D24 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D25 2.22726 -0.00042 0.01035 -0.08971 -0.07938 2.14789 D26 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D27 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D28 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D29 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.174816 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267727 -0.422502 -2.999043 2 1 0 -1.936368 -0.233746 -1.994379 3 1 0 -3.252625 -0.836458 -3.104054 4 6 0 -1.502729 -0.174405 -4.040025 5 1 0 -1.865405 -0.388813 -5.031229 6 6 0 -0.112957 0.406198 -3.968581 7 1 0 0.591469 -0.263450 -4.455057 8 1 0 0.197240 0.516665 -2.936335 9 6 0 -0.046947 1.794081 -4.665094 10 1 0 -0.720404 2.473939 -4.156954 11 1 0 -0.395123 1.688653 -5.689283 12 6 0 1.357699 2.342323 -4.656724 13 1 0 2.083603 1.766476 -5.205772 14 6 0 1.731426 3.441685 -4.038543 15 1 0 1.034092 4.049164 -3.491303 16 1 0 2.746772 3.789400 -4.062640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 H 1.073505 1.824054 0.000000 4 C 1.315453 2.091945 2.092007 0.000000 5 H 2.071902 3.041635 2.416354 1.077028 0.000000 6 C 2.503953 2.762577 3.485558 1.507870 2.198258 7 H 3.212519 3.527858 4.114682 2.136784 2.526643 8 H 2.638565 2.450037 3.709534 2.141403 3.076196 9 C 3.552580 3.848989 4.430909 2.526845 2.864589 10 H 3.482002 3.672446 4.298776 2.763952 3.204799 11 H 3.898847 4.441100 4.607050 2.723569 2.628808 12 C 4.851378 4.957327 5.811241 3.859571 4.241198 13 H 5.347461 5.520335 6.298239 4.241198 4.502266 14 C 5.657360 5.580333 6.634497 4.851378 5.347461 15 H 5.580333 5.422890 6.511161 4.957327 5.520335 16 H 6.634497 6.511161 7.636113 5.811241 6.298239 6 7 8 9 10 6 C 0.000000 7 H 1.086878 0.000000 8 H 1.083493 1.752288 0.000000 9 C 1.554254 2.164514 2.163337 0.000000 10 H 2.163337 3.050111 2.482520 1.083493 0.000000 11 H 2.164514 2.511450 3.050111 1.086878 1.752288 12 C 2.526845 2.723569 2.763952 1.507870 2.141403 13 H 2.864589 2.628808 3.204799 2.198258 3.076196 14 C 3.552580 3.898847 3.482002 2.503953 2.638565 15 H 3.848989 4.441100 3.672446 2.762577 2.450037 16 H 4.430909 4.607050 4.298776 3.485558 3.709534 11 12 13 14 15 11 H 0.000000 12 C 2.136784 0.000000 13 H 2.526643 1.077028 0.000000 14 C 3.212519 1.315453 2.071902 0.000000 15 H 3.527858 2.091945 3.041635 1.074605 0.000000 16 H 4.114682 2.092007 2.416354 1.073505 1.824054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489398 -2.786022 0.610921 2 1 0 0.106267 -2.709362 1.502034 3 1 0 -1.123604 -3.648982 0.536786 4 6 0 -0.432238 -1.880756 -0.341782 5 1 0 -1.035425 -1.998873 -1.226205 6 6 0 0.432238 -0.645830 -0.305564 7 1 0 1.086895 -0.628892 -1.172998 8 1 0 1.058023 -0.649087 0.578936 9 6 0 -0.432238 0.645830 -0.305564 10 1 0 -1.058023 0.649087 0.578936 11 1 0 -1.086895 0.628892 -1.172998 12 6 0 0.432238 1.880756 -0.341782 13 1 0 1.035425 1.998873 -1.226205 14 6 0 0.489398 2.786022 0.610921 15 1 0 -0.106267 2.709362 1.502034 16 1 0 1.123604 3.648982 0.536786 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403159 1.4171879 1.3751005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2787502046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995383 0.000000 0.000000 0.095979 Ang= 11.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692562086 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368868 -0.000695691 0.000968967 2 1 -0.000073902 0.000429367 -0.000032200 3 1 -0.000058144 0.000396236 -0.000180525 4 6 0.000704152 -0.001815875 -0.000610546 5 1 -0.000221004 0.000548987 -0.000090091 6 6 -0.000309555 0.001756593 -0.000383438 7 1 -0.000319061 -0.000116053 -0.000159602 8 1 -0.000043774 -0.000128380 0.000132185 9 6 0.000098268 -0.001296907 0.001279393 10 1 0.000016366 0.000188010 -0.000015963 11 1 0.000370524 0.000004088 -0.000058622 12 6 -0.000093242 0.000486748 -0.001979995 13 1 0.000133854 -0.000359379 0.000459647 14 6 0.000118885 0.001239564 0.000091071 15 1 0.000000403 -0.000269460 0.000343869 16 1 0.000045097 -0.000367851 0.000235850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979995 RMS 0.000644599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935555 RMS 0.000328099 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8019D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05701328D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775190 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 7.74D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R2 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R3 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R4 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R5 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R6 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R7 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R8 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R9 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R10 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R11 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R12 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R13 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R14 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R15 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 A1 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A2 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A3 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A4 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A5 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A6 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A7 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A8 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A9 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A10 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A11 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A12 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A13 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A14 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A15 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A16 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A17 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A18 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A19 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A20 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A23 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D2 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D3 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D4 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D5 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D6 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D7 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D8 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D9 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D10 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D11 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D12 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D13 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D14 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D15 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D16 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D17 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D18 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D19 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D20 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D21 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D22 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D23 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D24 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D25 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D26 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D27 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D28 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D29 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.073029 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-4.048300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265907 -0.411278 -2.996249 2 1 0 -1.941105 -0.195101 -1.994953 3 1 0 -3.252517 -0.821599 -3.098294 4 6 0 -1.495558 -0.185882 -4.039436 5 1 0 -1.856844 -0.413250 -5.028246 6 6 0 -0.108250 0.404110 -3.973390 7 1 0 0.596761 -0.262904 -4.462413 8 1 0 0.204596 0.515485 -2.941967 9 6 0 -0.049155 1.790730 -4.670887 10 1 0 -0.724909 2.468916 -4.163412 11 1 0 -0.397438 1.681631 -5.694550 12 6 0 1.353028 2.348361 -4.667914 13 1 0 2.079180 1.781907 -5.226306 14 6 0 1.726702 3.436781 -4.029018 15 1 0 1.031544 4.026368 -3.459837 16 1 0 2.741887 3.784935 -4.048143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073395 1.824737 0.000000 4 C 1.316237 2.092488 2.092078 0.000000 5 H 2.072764 3.042295 2.416479 1.077019 0.000000 6 C 2.505024 2.762721 3.486341 1.508998 2.199631 7 H 3.219708 3.540300 4.121881 2.136034 2.522488 8 H 2.639170 2.450673 3.709968 2.141699 3.076466 9 C 3.545031 3.831922 4.422539 2.529389 2.872799 10 H 3.468784 3.643945 4.283780 2.767169 3.214980 11 H 3.892591 4.426290 4.599802 2.726330 2.638626 12 C 4.848377 4.946234 5.807185 3.864171 4.249660 13 H 5.353783 5.523848 6.303466 4.249660 4.511122 14 C 5.640488 5.548045 6.617604 4.848377 5.353783 15 H 5.548045 5.366873 6.479713 4.946234 5.523848 16 H 6.617604 6.479713 7.619399 5.807185 6.303466 6 7 8 9 10 6 C 0.000000 7 H 1.086780 0.000000 8 H 1.083564 1.752552 0.000000 9 C 1.553290 2.162887 2.163285 0.000000 10 H 2.163285 3.049435 2.484311 1.083564 0.000000 11 H 2.162887 2.507550 3.049435 1.086780 1.752552 12 C 2.529389 2.726330 2.767169 1.508998 2.141699 13 H 2.872799 2.638626 3.214980 2.199631 3.076466 14 C 3.545031 3.892591 3.468784 2.505024 2.639170 15 H 3.831922 4.426290 3.643945 2.762721 2.450673 16 H 4.422539 4.599802 4.283780 3.486341 3.709968 11 12 13 14 15 11 H 0.000000 12 C 2.136034 0.000000 13 H 2.522488 1.077019 0.000000 14 C 3.219708 1.316237 2.072764 0.000000 15 H 3.540300 2.092488 3.042295 1.074627 0.000000 16 H 4.121881 2.092078 2.416479 1.073395 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050958 -2.819783 0.619103 2 1 0 0.598689 -2.615799 1.520881 3 1 0 -0.407517 -3.787841 0.549527 4 6 0 -0.050958 -1.931413 -0.346760 5 1 0 -0.610524 -2.171363 -1.235174 6 6 0 0.550434 -0.547906 -0.310543 7 1 0 1.187294 -0.402845 -1.179137 8 1 0 1.166022 -0.428186 0.573102 9 6 0 -0.550434 0.547906 -0.310543 10 1 0 -1.166022 0.428186 0.573102 11 1 0 -1.187294 0.402845 -1.179137 12 6 0 0.050958 1.931413 -0.346760 13 1 0 0.610524 2.171363 -1.235174 14 6 0 -0.050958 2.819783 0.619103 15 1 0 -0.598689 2.615799 1.520881 16 1 0 0.407517 3.787841 0.549527 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826417 1.4225603 1.3775742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2732096960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995296 0.000000 0.000000 -0.096879 Ang= -11.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692600901 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066298 0.000237763 -0.000048129 2 1 0.000060741 -0.000110813 -0.000018567 3 1 0.000017268 0.000002061 -0.000040727 4 6 0.000051690 -0.000150670 0.000037791 5 1 0.000019189 -0.000017472 -0.000017837 6 6 -0.000039216 0.000483605 -0.000074639 7 1 -0.000053213 -0.000120657 0.000015398 8 1 0.000001959 -0.000062414 0.000042004 9 6 -0.000026132 -0.000341430 0.000351746 10 1 -0.000005363 0.000069821 -0.000027568 11 1 0.000065357 0.000094236 -0.000066895 12 6 -0.000033200 0.000110442 -0.000116196 13 1 -0.000007986 -0.000006902 -0.000029669 14 6 -0.000087121 -0.000192461 0.000136426 15 1 -0.000028646 0.000040985 -0.000117530 16 1 -0.000001625 -0.000036095 -0.000025606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483605 RMS 0.000124764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285119 RMS 0.000075771 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3441D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89254433D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268082 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 5.73D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R2 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R3 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R4 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R5 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R6 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R7 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R8 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R9 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R10 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R11 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R12 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R13 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R14 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R15 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 A1 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A2 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A3 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A4 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A5 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A6 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A7 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A8 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A9 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A10 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A11 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A12 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A13 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A14 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A15 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A16 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A17 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A18 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A19 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A20 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A23 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D2 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D3 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D4 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D5 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D6 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D7 -2.00704 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D8 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D9 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D10 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D11 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D12 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D13 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D14 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D15 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D16 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D17 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D18 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D19 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D20 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D21 -2.00704 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D22 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D23 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D24 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D25 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D26 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D27 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D28 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D29 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.010487 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265994 -0.412623 -2.997244 2 1 0 -1.940449 -0.200650 -1.995322 3 1 0 -3.252427 -0.822974 -3.100608 4 6 0 -1.495390 -0.185448 -4.039735 5 1 0 -1.856306 -0.410478 -5.029238 6 6 0 -0.108746 0.405290 -3.971713 7 1 0 0.596362 -0.262097 -4.460175 8 1 0 0.202956 0.515885 -2.939816 9 6 0 -0.049517 1.791417 -4.668925 10 1 0 -0.724250 2.470650 -4.161402 11 1 0 -0.398021 1.682961 -5.692623 12 6 0 1.352902 2.347836 -4.667791 13 1 0 2.078534 1.779372 -5.224854 14 6 0 1.727384 3.436832 -4.030548 15 1 0 1.032093 4.029295 -3.464581 16 1 0 2.742884 3.783944 -4.050440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 1.316141 2.092352 2.091788 0.000000 5 H 2.072884 3.042327 2.416386 1.077039 0.000000 6 C 2.504454 2.761960 3.485712 1.508768 2.199500 7 H 3.218059 3.537610 4.120216 2.134964 2.522187 8 H 2.638397 2.449423 3.709187 2.141511 3.076425 9 C 3.544726 3.833029 4.421911 2.528720 2.871002 10 H 3.470664 3.647861 4.285432 2.768451 3.214901 11 H 3.891769 4.426863 4.598466 2.725291 2.636126 12 C 4.848430 4.948033 5.806820 3.863256 4.247111 13 H 5.351823 5.522914 6.301092 4.247111 4.507401 14 C 5.642082 5.552154 6.618856 4.848430 5.351823 15 H 5.552154 5.374678 6.483371 4.948033 5.522914 16 H 6.618856 6.483371 7.620343 5.806820 6.301092 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.163456 3.049785 2.484570 1.083606 0.000000 11 H 2.162789 2.508182 3.049785 1.086820 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.141511 13 H 2.871002 2.636126 3.214901 2.199500 3.076425 14 C 3.544726 3.891769 3.470664 2.504454 2.638397 15 H 3.833029 4.426863 3.647861 2.761960 2.449423 16 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051240 -2.820575 0.617537 2 1 0 0.602236 -2.618989 1.517829 3 1 0 -0.407707 -3.788295 0.546762 4 6 0 -0.051240 -1.930948 -0.346978 5 1 0 -0.612260 -2.168941 -1.235026 6 6 0 0.550178 -0.547763 -0.308571 7 1 0 1.187582 -0.402981 -1.176863 8 1 0 1.165686 -0.429474 0.575374 9 6 0 -0.550178 0.547763 -0.308571 10 1 0 -1.165686 0.429474 0.575374 11 1 0 -1.187582 0.402981 -1.176863 12 6 0 0.051240 1.930948 -0.346978 13 1 0 0.612260 2.168941 -1.235026 14 6 0 -0.051240 2.820575 0.617537 15 1 0 -0.602236 2.618989 1.517829 16 1 0 0.407707 3.788295 0.546762 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974692323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\15hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602200 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045955 -0.000092924 -0.000035196 2 1 -0.000018911 0.000036476 -0.000011429 3 1 -0.000018062 0.000009853 0.000011330 4 6 -0.000080947 0.000074417 0.000066656 5 1 0.000010778 -0.000002491 0.000005395 6 6 0.000000028 0.000100384 -0.000092948 7 1 0.000055206 -0.000011686 0.000006572 8 1 0.000009943 -0.000006863 -0.000004424 9 6 0.000014796 -0.000132635 0.000030089 10 1 -0.000006263 -0.000001143 -0.000011180 11 1 -0.000050756 0.000002005 -0.000025441 12 6 0.000036628 0.000022005 0.000121274 13 1 -0.000011341 0.000003717 -0.000003006 14 6 -0.000012443 0.000020013 -0.000106912 15 1 0.000014711 -0.000027338 0.000029241 16 1 0.000010679 0.000006210 0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132635 RMS 0.000047059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120085 RMS 0.000024459 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4996D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00519224D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042465 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 7.41D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R2 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R3 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R4 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R5 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R6 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R7 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R8 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R9 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R10 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R11 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R12 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R13 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R14 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R15 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 A1 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A2 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A3 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A4 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A5 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A6 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A7 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A8 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A9 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A10 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A11 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A12 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A13 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A14 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A15 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A16 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A17 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A18 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A19 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A20 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A23 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D2 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D3 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D4 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D5 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D6 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D7 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D8 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D9 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D10 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D11 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D12 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D13 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D14 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D15 1.13308 0.00003 -0.00022 0.00016 -0.00007 1.13302 D16 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D17 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D18 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D19 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D20 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D21 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D22 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D23 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D24 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D25 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D26 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D27 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D28 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D29 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688927D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.809 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8563 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7489 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5438 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6073 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.32 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.367 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7007 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7614 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9966 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9966 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7614 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.367 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7007 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.32 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6073 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.809 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8563 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9876 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0947 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2396 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1325 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.5169 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0863 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.0858 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.549 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.9796 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8484 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1909 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9732 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.8672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.915 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.9209 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.9732 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.7509 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.915 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1909 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8484 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.0858 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.9796 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0863 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.549 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.5169 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0947 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1325 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265994 -0.412623 -2.997244 2 1 0 -1.940449 -0.200650 -1.995322 3 1 0 -3.252427 -0.822974 -3.100608 4 6 0 -1.495390 -0.185448 -4.039735 5 1 0 -1.856306 -0.410478 -5.029238 6 6 0 -0.108746 0.405290 -3.971713 7 1 0 0.596362 -0.262097 -4.460175 8 1 0 0.202956 0.515885 -2.939816 9 6 0 -0.049517 1.791417 -4.668925 10 1 0 -0.724250 2.470650 -4.161402 11 1 0 -0.398021 1.682961 -5.692623 12 6 0 1.352902 2.347836 -4.667791 13 1 0 2.078534 1.779372 -5.224854 14 6 0 1.727384 3.436832 -4.030548 15 1 0 1.032093 4.029295 -3.464581 16 1 0 2.742884 3.783944 -4.050440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 1.316141 2.092352 2.091788 0.000000 5 H 2.072884 3.042327 2.416386 1.077039 0.000000 6 C 2.504454 2.761960 3.485712 1.508768 2.199500 7 H 3.218059 3.537610 4.120216 2.134964 2.522187 8 H 2.638397 2.449423 3.709187 2.141511 3.076425 9 C 3.544726 3.833029 4.421911 2.528720 2.871002 10 H 3.470664 3.647861 4.285432 2.768451 3.214901 11 H 3.891769 4.426863 4.598466 2.725291 2.636126 12 C 4.848430 4.948033 5.806820 3.863256 4.247111 13 H 5.351823 5.522914 6.301092 4.247111 4.507401 14 C 5.642082 5.552154 6.618856 4.848430 5.351823 15 H 5.552154 5.374678 6.483371 4.948033 5.522914 16 H 6.618856 6.483371 7.620343 5.806820 6.301092 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.163456 3.049785 2.484570 1.083606 0.000000 11 H 2.162789 2.508182 3.049785 1.086820 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.141511 13 H 2.871002 2.636126 3.214901 2.199500 3.076425 14 C 3.544726 3.891769 3.470664 2.504454 2.638397 15 H 3.833029 4.426863 3.647861 2.761960 2.449423 16 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 2.522187 1.077039 0.000000 14 C 3.218059 1.316141 2.072884 0.000000 15 H 3.537610 2.092352 3.042327 1.074597 0.000000 16 H 4.120216 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051240 -2.820575 0.617537 2 1 0 0.602236 -2.618989 1.517829 3 1 0 -0.407707 -3.788295 0.546762 4 6 0 -0.051240 -1.930948 -0.346978 5 1 0 -0.612260 -2.168941 -1.235026 6 6 0 0.550178 -0.547763 -0.308571 7 1 0 1.187582 -0.402981 -1.176863 8 1 0 1.165686 -0.429474 0.575374 9 6 0 -0.550178 0.547763 -0.308571 10 1 0 -1.165686 0.429474 0.575374 11 1 0 -1.187582 0.402981 -1.176863 12 6 0 0.051240 1.930948 -0.346978 13 1 0 0.612260 2.168941 -1.235026 14 6 0 -0.051240 2.820575 0.617537 15 1 0 -0.602236 2.618989 1.517829 16 1 0 0.407707 3.788295 0.546762 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 1.4222006 1.3776492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194416 0.399771 0.396083 0.545254 -0.040744 -0.079812 2 H 0.399771 0.468190 -0.021610 -0.054727 0.002313 -0.001869 3 H 0.396083 -0.021610 0.466471 -0.051333 -0.002132 0.002632 4 C 0.545254 -0.054727 -0.051333 5.269596 0.397897 0.272528 5 H -0.040744 0.002313 -0.002132 0.397897 0.460041 -0.040283 6 C -0.079812 -0.001869 0.002632 0.272528 -0.040283 5.464790 7 H 0.000972 0.000058 -0.000062 -0.048143 -0.000489 0.385486 8 H 0.001733 0.002199 0.000057 -0.047366 0.002133 0.389217 9 C 0.000816 0.000054 -0.000068 -0.081837 -0.000070 0.233800 10 H 0.000845 0.000054 -0.000009 0.000416 0.000190 -0.042642 11 H 0.000193 0.000004 0.000000 0.000341 0.001576 -0.050081 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081837 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000816 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000054 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000972 0.001733 0.000816 0.000845 0.000193 -0.000035 2 H 0.000058 0.002199 0.000054 0.000054 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048143 -0.047366 -0.081837 0.000416 0.000341 0.004569 5 H -0.000489 0.002133 -0.000070 0.000190 0.001576 -0.000063 6 C 0.385486 0.389217 0.233800 -0.042642 -0.050081 -0.081837 7 H 0.512178 -0.022494 -0.050081 0.003072 -0.000959 0.000341 8 H -0.022494 0.487981 -0.042642 -0.001118 0.003072 0.000416 9 C -0.050081 -0.042642 5.464790 0.389217 0.385486 0.272528 10 H 0.003072 -0.001118 0.389217 0.487981 -0.022494 -0.047366 11 H -0.000959 0.003072 0.385486 -0.022494 0.512178 -0.048143 12 C 0.000341 0.000416 0.272528 -0.047366 -0.048143 5.269596 13 H 0.001576 0.000190 -0.040283 0.002133 -0.000489 0.397897 14 C 0.000193 0.000845 -0.079812 0.001733 0.000972 0.545254 15 H 0.000004 0.000054 -0.001869 0.002199 0.000058 -0.054727 16 H 0.000000 -0.000009 0.002632 0.000057 -0.000062 -0.051333 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000816 0.000054 -0.000068 7 H 0.001576 0.000193 0.000004 0.000000 8 H 0.000190 0.000845 0.000054 -0.000009 9 C -0.040283 -0.079812 -0.001869 0.002632 10 H 0.002133 0.001733 0.002199 0.000057 11 H -0.000489 0.000972 0.000058 -0.000062 12 C 0.397897 0.545254 -0.054727 -0.051333 13 H 0.460041 -0.040744 0.002313 -0.002132 14 C -0.040744 5.194416 0.399771 0.396083 15 H 0.002313 0.399771 0.468190 -0.021610 16 H -0.002132 0.396083 -0.021610 0.466471 Mulliken charges: 1 1 C -0.419491 2 H 0.205564 3 H 0.209971 4 C -0.207093 5 H 0.219629 6 C -0.452661 7 H 0.218351 8 H 0.225730 9 C -0.452661 10 H 0.225730 11 H 0.218351 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.205564 16 H 0.209971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003956 4 C 0.012536 6 C -0.008580 9 C -0.008580 12 C 0.012536 14 C -0.003956 Electronic spatial extent (au): = 894.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7771 YY= -39.1232 ZZ= -37.1284 XY= 1.8381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7675 YY= -0.1136 ZZ= 1.8812 XY= 1.8381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0850 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5284 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6050 XYZ= -5.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3820 YYYY= -982.7550 ZZZZ= -120.6590 XXXY= 10.8178 XXXZ= 0.0000 YYYX= 48.9258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1856 XXZZ= -33.6326 YYZZ= -185.2435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9473 N-N= 2.132974692323D+02 E-N=-9.647756496129D+02 KE= 2.312827645135D+02 Symmetry A KE= 1.169393145862D+02 Symmetry B KE= 1.143434499273D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|XJ1213|29-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.2659938242,-0.4126230512,-2.9972435677|H,-1.9404 48599,-0.2006503096,-1.995321721|H,-3.2524273576,-0.8229740379,-3.1006 084309|C,-1.4953901978,-0.1854480377,-4.0397354923|H,-1.8563056294,-0. 4104780861,-5.0292375461|C,-0.1087458696,0.4052897703,-3.9717134633|H, 0.596361762,-0.262097134,-4.4601751197|H,0.2029556039,0.5158853424,-2. 9398159151|C,-0.0495166056,1.7914169172,-4.6689249247|H,-0.7242496724, 2.4706503028,-4.1614024764|H,-0.3980211433,1.6829610157,-5.6926234871| C,1.3529015638,2.3478363995,-4.6677911965|H,2.0785335104,1.7793716938, -5.2248539778|C,1.7273838663,3.4368319765,-4.0305475327|H,1.0320934185 ,4.0292946864,-3.4645805245|H,2.7428843348,3.783943544,-4.0504397691|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926022|RMSD=3.366e-009|RMS F=4.706e-005|Dipole=0.0163783,-0.0356334,-0.0694515|Quadrupole=0.74213 15,-1.3028772,0.5607457,0.372773,-0.346068,1.4739511|PG=C02 [X(C6H10)] ||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 14:50:36 2016.