Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Gauche Hexadiene Optimisation ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58599 -0.04663 -0.02557 C 0.77281 0.67715 0.01196 H -0.86367 -0.2315 -1.04224 H -1.3291 0.56536 0.44149 H 1.51592 0.06515 -0.4551 H 0.69611 1.60716 -0.51158 C 1.17246 0.94321 1.4752 C 2.48159 0.98699 1.82282 H 0.41653 1.09351 2.21741 H 2.75927 1.17186 2.83949 H 3.23753 0.8367 1.08062 C -0.47561 -1.38516 0.72793 C -1.56032 -1.90082 1.35568 H 0.45752 -1.90803 0.75583 H -1.48362 -2.83084 1.87922 H -2.49344 -1.37795 1.32778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -150.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 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 -0.585991 -0.046634 -0.025566 2 6 0 0.772809 0.677145 0.011959 3 1 0 -0.863673 -0.231498 -1.042236 4 1 0 -1.329104 0.565361 0.441495 5 1 0 1.515922 0.065151 -0.455103 6 1 0 0.696114 1.607160 -0.511577 7 6 0 1.172465 0.943211 1.475203 8 6 0 2.481590 0.986994 1.822825 9 1 0 0.416526 1.093507 2.217407 10 1 0 2.759273 1.171859 2.839494 11 1 0 3.237529 0.836697 1.080620 12 6 0 -0.475608 -1.385160 0.727934 13 6 0 -1.560316 -1.900825 1.355680 14 1 0 0.457520 -1.908031 0.755832 15 1 0 -1.483621 -2.830840 1.879216 16 1 0 -2.493444 -1.377954 1.327781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 2.468846 2.468846 1.747303 7 C 2.514809 1.540000 3.444314 2.732978 2.148263 8 C 3.727598 2.509019 4.569911 4.075197 2.640315 9 H 2.708485 2.272510 3.744306 2.545589 3.067328 10 H 4.569911 3.490808 5.492084 4.778395 3.691219 11 H 4.077159 2.691159 4.739981 4.619116 2.432624 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.727598 3.003658 2.640315 4.075197 14 H 2.272510 2.708485 2.790944 3.067328 2.545589 15 H 3.490808 4.569911 3.959267 3.691218 4.778395 16 H 2.691159 4.077159 3.096368 2.432624 4.619116 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.003658 1.355200 0.000000 9 H 2.790944 1.070000 2.105120 0.000000 10 H 3.959267 2.105120 1.070000 2.425200 0.000000 11 H 3.096368 2.105120 1.070000 3.052261 1.853294 12 C 3.444314 2.948875 3.946000 3.026256 4.632654 13 C 4.569911 3.946000 4.989461 3.690055 5.504720 14 H 3.744306 3.026256 3.690055 3.338730 4.373264 15 H 5.492083 4.632654 5.504719 4.373263 5.911504 16 H 4.739981 4.341477 5.530733 3.920137 6.031405 11 12 13 14 15 11 H 0.000000 12 C 4.341476 0.000000 13 C 5.530732 1.355200 0.000000 14 H 3.920136 1.070000 2.105120 0.000000 15 H 6.031404 2.105120 1.070000 2.425200 0.000000 16 H 6.148968 2.105120 1.070000 3.052261 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 0.086915 -0.765079 1.012484 2 6 0 -0.086915 0.765079 1.012484 3 1 0 -0.374004 -1.176402 1.886135 4 1 0 1.129533 -1.005595 1.012484 5 1 0 -1.129533 1.005595 1.012484 6 1 0 0.374004 1.176402 1.886135 7 6 0 0.576464 1.357076 -0.244921 8 6 0 0.086915 2.493216 -0.798179 9 1 0 1.423908 0.871358 -0.681746 10 1 0 0.547836 2.904539 -1.671829 11 1 0 -0.760529 2.978934 -0.361354 12 6 0 -0.576464 -1.357076 -0.244921 13 6 0 -0.086915 -2.493216 -0.798179 14 1 0 -1.423908 -0.871358 -0.681746 15 1 0 -0.547836 -2.904539 -1.671829 16 1 0 0.760529 -2.978934 -0.361354 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844324 1.9018215 1.6398817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363475390 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= 6.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681054128 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448517 0.248842 0.387871 0.392358 -0.042700 -0.043007 2 C 0.248842 5.448517 -0.043007 -0.042700 0.392358 0.387871 3 H 0.387871 -0.043007 0.490635 -0.021926 -0.001566 -0.001397 4 H 0.392358 -0.042700 -0.021926 0.491849 0.003142 -0.001566 5 H -0.042700 0.392358 -0.001566 0.003142 0.491849 -0.021926 6 H -0.043007 0.387871 -0.001397 -0.001566 -0.021926 0.490635 7 C -0.089622 0.271019 0.004053 -0.001593 -0.047461 -0.045940 8 C 0.002635 -0.084850 -0.000063 0.000017 -0.000016 -0.001130 9 H -0.002712 -0.032816 0.000056 0.001734 0.001710 0.001068 10 H -0.000076 0.002624 0.000000 0.000001 0.000058 -0.000059 11 H 0.000017 -0.001497 0.000001 0.000002 0.001653 0.000268 12 C 0.271019 -0.089622 -0.045940 -0.047461 -0.001593 0.004053 13 C -0.084850 0.002635 -0.001130 -0.000016 0.000017 -0.000063 14 H -0.032816 -0.002712 0.001068 0.001710 0.001734 0.000056 15 H 0.002624 -0.000076 -0.000059 0.000058 0.000001 0.000000 16 H -0.001497 0.000017 0.000268 0.001653 0.000002 0.000001 7 8 9 10 11 12 1 C -0.089622 0.002635 -0.002712 -0.000076 0.000017 0.271019 2 C 0.271019 -0.084850 -0.032816 0.002624 -0.001497 -0.089622 3 H 0.004053 -0.000063 0.000056 0.000000 0.000001 -0.045940 4 H -0.001593 0.000017 0.001734 0.000001 0.000002 -0.047461 5 H -0.047461 -0.000016 0.001710 0.000058 0.001653 -0.001593 6 H -0.045940 -0.001130 0.001068 -0.000059 0.000268 0.004053 7 C 5.293341 0.539290 0.397593 -0.050820 -0.054481 -0.001670 8 C 0.539290 5.215629 -0.038003 0.394075 0.400176 -0.000078 9 H 0.397593 -0.038003 0.438812 -0.001277 0.001952 0.001431 10 H -0.050820 0.394075 -0.001277 0.464389 -0.019006 -0.000002 11 H -0.054481 0.400176 0.001952 -0.019006 0.465351 -0.000001 12 C -0.001670 -0.000078 0.001431 -0.000002 -0.000001 5.293341 13 C -0.000078 -0.000010 0.000237 0.000000 0.000000 0.539290 14 H 0.001431 0.000237 0.000145 0.000003 0.000011 0.397593 15 H -0.000002 0.000000 0.000003 0.000000 0.000000 -0.050820 16 H -0.000001 0.000000 0.000011 0.000000 0.000000 -0.054481 13 14 15 16 1 C -0.084850 -0.032816 0.002624 -0.001497 2 C 0.002635 -0.002712 -0.000076 0.000017 3 H -0.001130 0.001068 -0.000059 0.000268 4 H -0.000016 0.001710 0.000058 0.001653 5 H 0.000017 0.001734 0.000001 0.000002 6 H -0.000063 0.000056 0.000000 0.000001 7 C -0.000078 0.001431 -0.000002 -0.000001 8 C -0.000010 0.000237 0.000000 0.000000 9 H 0.000237 0.000145 0.000003 0.000011 10 H 0.000000 0.000003 0.000000 0.000000 11 H 0.000000 0.000011 0.000000 0.000000 12 C 0.539290 0.397593 -0.050820 -0.054481 13 C 5.215629 -0.038003 0.394075 0.400176 14 H -0.038003 0.438812 -0.001277 0.001952 15 H 0.394075 -0.001277 0.464389 -0.019006 16 H 0.400176 0.001952 -0.019006 0.465351 Mulliken charges: 1 1 C -0.456601 2 C -0.456601 3 H 0.231134 4 H 0.222738 5 H 0.222738 6 H 0.231134 7 C -0.215060 8 C -0.427910 9 H 0.230057 10 H 0.210089 11 H 0.205554 12 C -0.215060 13 C -0.427910 14 H 0.230057 15 H 0.210089 16 H 0.205554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002729 2 C -0.002729 7 C 0.014996 8 C -0.012267 12 C 0.014996 13 C -0.012267 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1699 YY= -40.2411 ZZ= -38.5568 XY= -2.1835 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8193 YY= -1.2518 ZZ= 0.4325 XY= -2.1835 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7299 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.8850 XYZ= -3.7458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1271 YYYY= -778.0618 ZZZZ= -212.3062 XXXY= -34.8864 XXXZ= 0.0000 YYYX= -56.7024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.6574 XXZZ= -50.6084 YYZZ= -152.9302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0893 N-N= 2.165363475390D+02 E-N=-9.711865221182D+02 KE= 2.311233402197D+02 Symmetry A KE= 1.166614044640D+02 Symmetry B KE= 1.144619357557D+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 0.023412555 -0.019000631 0.008013255 2 6 -0.015334529 0.002014937 0.027095686 3 1 -0.004602663 -0.001313029 -0.010483982 4 1 -0.008333380 0.004174626 0.002343907 5 1 0.007763744 -0.002976850 -0.004819676 6 1 0.000702584 0.009513740 -0.006466651 7 6 0.058968441 -0.000779203 -0.007929213 8 6 -0.054050364 -0.000774964 -0.006138212 9 1 -0.004722274 0.000442365 -0.001466733 10 1 0.005698632 0.000608619 0.000510912 11 1 0.005001345 -0.000472777 0.001952404 12 6 -0.056817591 -0.003743396 0.017277294 13 6 0.047543127 0.014457756 -0.022143725 14 1 0.003732831 0.001638138 -0.002833608 15 1 -0.005152425 -0.001757129 0.001863025 16 1 -0.003810031 -0.002032202 0.003225317 ------------------------------------------------------------------- Cartesian Forces: Max 0.058968441 RMS 0.018011398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042839839 RMS 0.009034560 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=-1.46810478D-02 EMin= 2.36823887D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702755 RMS(Int)= 0.00152981 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 ClnCor: largest displacement from symmetrization is 1.10D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R2 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R3 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R4 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R8 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R9 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R10 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R11 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R12 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R13 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A2 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A3 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A4 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A5 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A6 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A7 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A12 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A13 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A14 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A15 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A16 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A17 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A18 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A19 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A20 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D2 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D3 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D4 3.14159 0.00182 0.00000 0.02376 0.02393 -3.11766 D5 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D6 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D7 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D8 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D9 -1.04720 0.00036 0.00000 0.00474 0.00479 -1.04241 D10 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D11 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D12 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D13 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D14 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D15 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D16 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D17 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D18 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D19 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D20 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D21 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D22 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D23 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D24 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D25 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D26 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D27 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D28 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D29 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.128042 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585023 -0.062455 -0.014078 2 6 0 0.778766 0.678407 0.030564 3 1 0 -0.869715 -0.236467 -1.047094 4 1 0 -1.345444 0.555621 0.446050 5 1 0 1.534231 0.070749 -0.451099 6 1 0 0.700782 1.615019 -0.512692 7 6 0 1.226070 0.969819 1.456694 8 6 0 2.484621 1.003724 1.833823 9 1 0 0.452305 1.159847 2.175759 10 1 0 2.756765 1.226904 2.847279 11 1 0 3.275512 0.805576 1.136177 12 6 0 -0.536024 -1.397447 0.716842 13 6 0 -1.562059 -1.920263 1.350278 14 1 0 0.398317 -1.925118 0.695675 15 1 0 -1.488059 -2.871283 1.841246 16 1 0 -2.503054 -1.406491 1.395539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552672 0.000000 3 H 1.085565 2.171597 0.000000 4 H 1.082578 2.167942 1.755905 0.000000 5 H 2.167942 1.082578 2.495707 3.054915 0.000000 6 H 2.171597 1.085565 2.485970 2.495707 1.755905 7 C 2.551239 1.522776 3.480861 2.793858 2.131423 8 C 3.738207 2.503501 4.592312 4.098305 2.644722 9 H 2.713937 2.222660 3.752893 2.566881 3.042545 10 H 4.584469 3.485285 5.518963 4.800483 3.702780 11 H 4.120715 2.733549 4.799524 4.678887 2.468091 12 C 1.522776 2.551239 2.137918 2.131423 2.793858 13 C 2.503501 3.738207 3.010299 2.644722 4.098305 14 H 2.222660 2.713937 2.738009 3.042545 2.566881 15 H 3.485285 4.584469 3.958169 3.702780 4.800483 16 H 2.733549 4.120715 3.162784 2.468091 4.678887 6 7 8 9 10 6 H 0.000000 7 C 2.137918 0.000000 8 C 3.010299 1.314278 0.000000 9 H 2.738009 1.073256 2.066786 0.000000 10 H 3.958169 2.083950 1.072830 2.401244 0.000000 11 H 3.162784 2.080845 1.073071 3.029313 1.836977 12 C 3.480861 3.042418 4.017159 3.105637 4.718945 13 C 4.592312 4.017159 5.015889 3.771758 5.549587 14 H 3.752893 3.105637 3.771758 3.422071 4.486303 15 H 5.518963 4.718945 5.549587 4.486303 5.985463 16 H 4.799524 4.422325 5.556809 3.991112 6.058714 11 12 13 14 15 11 H 0.000000 12 C 4.422325 0.000000 13 C 5.556809 1.314278 0.000000 14 H 3.991112 1.073256 2.066786 0.000000 15 H 6.058714 2.083950 1.072830 2.401244 0.000000 16 H 6.192925 2.080845 1.073071 3.029313 1.836977 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 0.243618 -0.737121 0.996164 2 6 0 -0.243618 0.737121 0.996164 3 1 0 -0.114807 -1.237672 1.890274 4 1 0 1.325920 -0.758329 1.008380 5 1 0 -1.325920 0.758329 1.008380 6 1 0 0.114807 1.237672 1.890274 7 6 0 0.243618 1.501575 -0.227379 8 6 0 -0.435497 2.469844 -0.800602 9 1 0 1.200421 1.219274 -0.623248 10 1 0 -0.048522 2.992338 -1.653957 11 1 0 -1.399375 2.762215 -0.430550 12 6 0 -0.243618 -1.501575 -0.227379 13 6 0 0.435497 -2.469844 -0.800602 14 1 0 -1.200421 -1.219274 -0.623248 15 1 0 0.048522 -2.992338 -1.653957 16 1 0 1.399375 -2.762215 -0.430550 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314506 1.8576370 1.6099481 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049756868 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= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994160 0.000000 0.000000 -0.107918 Ang= -12.39 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689005756 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.006350899 -0.003712248 0.003875763 2 6 -0.003800487 -0.001650512 0.007208908 3 1 0.000795446 0.001440474 -0.000726493 4 1 -0.001708372 0.001799613 -0.001666374 5 1 0.000660712 0.000403306 -0.002886996 6 1 -0.001238943 -0.000507930 -0.001201048 7 6 -0.001402810 -0.001627144 -0.005177288 8 6 -0.001336275 -0.000653982 0.001045117 9 1 -0.002594677 0.001267669 -0.000124025 10 1 0.002245049 0.000036814 -0.000478202 11 1 0.002916851 0.000024501 0.001350773 12 6 -0.000282274 0.005170375 -0.002146469 13 6 0.001713155 -0.000138484 0.000592888 14 1 0.002117589 -0.000264496 -0.001949506 15 1 -0.002237706 -0.000052256 0.000510119 16 1 -0.002198157 -0.001535701 0.001772833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007208908 RMS 0.002415137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296341 RMS 0.001755608 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= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8067D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20129887D-03 EMin= 2.34642718D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443675 RMS(Int)= 0.00534164 Iteration 2 RMS(Cart)= 0.00742551 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 ClnCor: largest displacement from symmetrization is 2.26D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R2 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R3 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R4 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R5 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R6 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R7 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R8 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R9 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R10 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R11 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R12 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R13 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R14 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R15 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 A1 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A2 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A3 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A4 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A5 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A6 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A7 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A8 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A12 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A13 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A14 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A15 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A16 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A17 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A18 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A19 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A20 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A21 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A22 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A23 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D2 1.01534 -0.00099 -0.00207 -0.01519 -0.01724 0.99810 D3 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D4 -3.11766 0.00166 0.00155 0.02794 0.02945 -3.08821 D5 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D6 1.06155 0.00048 0.00093 0.00373 0.00466 1.06621 D7 1.06155 0.00048 0.00093 0.00373 0.00466 1.06621 D8 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D9 -1.04241 -0.00070 0.00031 -0.02047 -0.02014 -1.06255 D10 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D11 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D12 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73012 D13 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D14 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D15 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D16 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D17 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D18 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D19 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D20 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73012 D21 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D22 3.12629 -0.00029 -0.00099 -0.01254 -0.01357 3.11272 D23 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D24 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D25 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 D26 3.12629 -0.00029 -0.00099 -0.01254 -0.01357 3.11272 D27 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D28 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D29 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.393090 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581193 -0.057737 -0.044798 2 6 0 0.763451 0.697839 0.011368 3 1 0 -0.848370 -0.217874 -1.086424 4 1 0 -1.358858 0.555859 0.399984 5 1 0 1.530030 0.107552 -0.481595 6 1 0 0.663914 1.629066 -0.540828 7 6 0 1.186872 1.001277 1.433785 8 6 0 2.420206 0.920896 1.883487 9 1 0 0.396767 1.316581 2.093482 10 1 0 2.670246 1.172767 2.896354 11 1 0 3.233794 0.599176 1.258476 12 6 0 -0.513683 -1.393458 0.666485 13 6 0 -1.470858 -1.893758 1.417032 14 1 0 0.392756 -1.953378 0.512401 15 1 0 -1.381745 -2.858767 1.878200 16 1 0 -2.385336 -1.359897 1.603553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543411 0.000000 3 H 1.087204 2.154447 0.000000 4 H 1.085861 2.162262 1.751762 0.000000 5 H 2.162262 1.085861 2.475582 3.053495 0.000000 6 H 2.154447 1.087204 2.448645 2.475582 1.751762 7 C 2.536488 1.514803 3.461212 2.783502 2.141303 8 C 3.699244 2.509865 4.560785 4.076194 2.654723 9 H 2.723490 2.202839 3.743891 2.555162 3.062198 10 H 4.553720 3.490640 5.493365 4.779761 3.720929 11 H 4.084629 2.769045 4.778095 4.672402 2.484423 12 C 1.514803 2.536488 2.136984 2.141303 2.783502 13 C 2.509865 3.699244 3.076259 2.654723 4.076194 14 H 2.202839 2.723490 2.666197 3.062198 2.555162 15 H 3.490640 4.553720 4.005970 3.720929 4.779761 16 H 2.769045 4.084629 3.301887 2.484423 4.672402 6 7 8 9 10 6 H 0.000000 7 C 2.136984 0.000000 8 C 3.076259 1.315221 0.000000 9 H 2.666197 1.076515 2.072431 0.000000 10 H 4.005970 2.090195 1.073246 2.415365 0.000000 11 H 3.301887 2.093396 1.075206 3.043128 1.824619 12 C 3.461212 3.035687 3.930018 3.195239 4.657814 13 C 4.560785 3.930018 4.824961 3.775167 5.361037 14 H 3.743891 3.195239 3.775167 3.632143 4.543454 15 H 5.493365 4.657814 5.361037 4.543454 5.805905 16 H 4.778095 4.285398 5.326689 3.891486 5.800399 11 12 13 14 15 11 H 0.000000 12 C 4.285398 0.000000 13 C 5.326689 1.315221 0.000000 14 H 3.891486 1.076515 2.072431 0.000000 15 H 5.800399 2.090195 1.073246 2.415365 0.000000 16 H 5.960845 2.093396 1.075206 3.043128 1.824619 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 0.246216 -0.731374 1.023645 2 6 0 -0.246216 0.731374 1.023645 3 1 0 -0.109438 -1.219422 1.927709 4 1 0 1.331622 -0.746820 1.050974 5 1 0 -1.331622 0.746820 1.050974 6 1 0 0.109438 1.219422 1.927709 7 6 0 0.246216 1.497740 -0.186654 8 6 0 -0.469090 2.366435 -0.867472 9 1 0 1.265330 1.302711 -0.473454 10 1 0 -0.062115 2.902288 -1.703589 11 1 0 -1.493228 2.579378 -0.618748 12 6 0 -0.246216 -1.497740 -0.186654 13 6 0 0.469090 -2.366435 -0.867472 14 1 0 -1.265330 -1.302711 -0.473454 15 1 0 0.062115 -2.902288 -1.703589 16 1 0 1.493228 -2.579378 -0.618748 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913658 1.9548540 1.6650678 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 217.3375723787 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= 6.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 -0.008677 Ang= -0.99 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690662101 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 -0.000824990 -0.001302480 0.001651472 2 6 0.001572914 -0.000270182 0.001599177 3 1 0.000329388 -0.000211512 0.000193712 4 1 -0.000274609 -0.000630099 -0.000747334 5 1 0.000093804 0.001010278 -0.000038486 6 1 -0.000196440 -0.000068038 0.000384110 7 6 -0.001294548 0.000454854 -0.002187868 8 6 0.000915307 -0.000831313 0.000421501 9 1 0.000223975 0.000804544 -0.000187153 10 1 -0.000032410 -0.000337239 0.000144016 11 1 -0.000230630 0.000223730 0.000099994 12 6 0.000327092 0.001579420 -0.002016918 13 6 -0.000545496 0.000053709 0.001185783 14 1 -0.000411639 -0.000409943 -0.000628477 15 1 0.000139573 0.000111906 0.000321741 16 1 0.000208708 -0.000177635 -0.000195271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187868 RMS 0.000808378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659160 RMS 0.000466582 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= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43015278D-04 EMin= 1.59253454D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727913 RMS(Int)= 0.01147048 Iteration 2 RMS(Cart)= 0.02181083 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022453 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 ClnCor: largest displacement from symmetrization is 7.35D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R2 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R3 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R4 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R5 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R6 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R7 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R8 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R9 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R10 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R11 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R12 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R13 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R14 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R15 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 A1 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A2 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A3 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A4 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A5 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A6 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A7 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A8 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A12 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A13 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A14 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A15 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A16 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A17 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A18 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A19 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A20 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A21 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A22 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A23 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D2 0.99810 0.00016 -0.00995 0.00615 -0.00378 0.99432 D3 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D4 -3.08821 -0.00002 0.01700 -0.00893 0.00805 -3.08017 D5 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D6 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D7 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D8 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D9 -1.06255 -0.00016 -0.01162 0.00035 -0.01127 -1.07382 D10 2.44784 -0.00060 -0.07698 -0.14395 -0.22091 2.22693 D11 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D12 -1.73012 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D13 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D14 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D15 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D16 2.44784 -0.00060 -0.07698 -0.14395 -0.22091 2.22693 D17 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D18 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D19 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D20 -1.73012 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D21 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D22 3.11272 0.00042 -0.00784 0.03170 0.02386 3.13658 D23 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D24 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D25 3.12892 0.00002 0.00015 -0.00478 -0.00462 3.12429 D26 3.11272 0.00042 -0.00784 0.03170 0.02386 3.13658 D27 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D28 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D29 3.12892 0.00002 0.00015 -0.00478 -0.00462 3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.556975 0.001800 NO RMS Displacement 0.173893 0.001200 NO Predicted change in Energy=-1.014898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579348 -0.057226 -0.101725 2 6 0 0.741314 0.739994 -0.019895 3 1 0 -0.826046 -0.215740 -1.148933 4 1 0 -1.386125 0.527111 0.330972 5 1 0 1.535352 0.182445 -0.507964 6 1 0 0.620707 1.670843 -0.569080 7 6 0 1.127841 1.051189 1.404022 8 6 0 2.297054 0.788654 1.947763 9 1 0 0.358443 1.523631 1.991903 10 1 0 2.518180 1.037653 2.968322 11 1 0 3.086900 0.304438 1.402007 12 6 0 -0.478784 -1.392627 0.591364 13 6 0 -1.311980 -1.836638 1.508031 14 1 0 0.355791 -2.002118 0.286757 15 1 0 -1.193085 -2.800601 1.965281 16 1 0 -2.148222 -1.254864 1.852138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544799 0.000000 3 H 1.087489 2.155174 0.000000 4 H 1.086079 2.166662 1.748038 0.000000 5 H 2.166662 1.086079 2.479031 3.059025 0.000000 6 H 2.155174 1.087489 2.447145 2.479031 1.748038 7 C 2.531867 1.507907 3.455483 2.783185 2.139268 8 C 3.631749 2.508859 4.511329 4.030909 2.641642 9 H 2.786007 2.192717 3.780645 2.606772 3.071355 10 H 4.496513 3.489311 5.450379 4.739184 3.712397 11 H 3.979118 2.777280 4.699896 4.604851 2.463772 12 C 1.507907 2.531867 2.129387 2.139268 2.783185 13 C 2.508859 3.631749 3.150063 2.641642 4.030909 14 H 2.192717 2.786007 2.578583 3.071355 2.606772 15 H 3.489311 4.496513 4.063810 3.712397 4.739184 16 H 2.777280 3.979118 3.440110 2.463772 4.604851 6 7 8 9 10 6 H 0.000000 7 C 2.129387 0.000000 8 C 3.150063 1.315918 0.000000 9 H 2.578583 1.077395 2.073729 0.000000 10 H 4.063810 2.092908 1.073516 2.419511 0.000000 11 H 3.440110 2.096557 1.075254 3.046127 1.820546 12 C 3.455483 3.035439 3.781942 3.341709 4.531886 13 C 4.511329 3.781942 4.484489 3.783629 5.006408 14 H 3.780645 3.341709 3.783629 3.916431 4.594228 15 H 5.450379 4.531886 5.006408 4.594228 5.432474 16 H 4.699896 4.031287 4.893423 3.744721 5.317594 11 12 13 14 15 11 H 0.000000 12 C 4.031287 0.000000 13 C 4.893423 1.315918 0.000000 14 H 3.744721 1.077395 2.073729 0.000000 15 H 5.317594 2.092908 1.073516 2.419511 0.000000 16 H 5.480925 2.096557 1.075254 3.046127 1.820546 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 0.247688 -0.731609 1.069008 2 6 0 -0.247688 0.731609 1.069008 3 1 0 -0.106066 -1.218967 1.974531 4 1 0 1.333161 -0.749727 1.100416 5 1 0 -1.333161 0.749727 1.100416 6 1 0 0.106066 1.218967 1.974531 7 6 0 0.247688 1.497372 -0.131822 8 6 0 -0.510489 2.183360 -0.960210 9 1 0 1.312133 1.453587 -0.292504 10 1 0 -0.100860 2.714364 -1.798468 11 1 0 -1.578116 2.240465 -0.845829 12 6 0 -0.247688 -1.497372 -0.131822 13 6 0 0.510489 -2.183360 -0.960210 14 1 0 -1.312133 -1.453587 -0.292504 15 1 0 0.100860 -2.714364 -1.798468 16 1 0 1.578116 -2.240465 -0.845829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901497 2.1438244 1.7624680 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 218.5893479247 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= 6.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000000 0.000000 -0.014167 Ang= -1.62 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691550116 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.003470907 -0.000042985 -0.000304641 2 6 0.003083876 0.000856795 -0.001377482 3 1 0.000625640 0.000102895 0.000020449 4 1 0.000550478 -0.000484487 0.000252491 5 1 -0.000331105 0.000023210 0.000700954 6 1 -0.000584658 -0.000189068 0.000157668 7 6 -0.000459601 0.000005800 0.000983948 8 6 0.000586335 -0.000788662 0.000306604 9 1 0.000820211 0.000376731 0.000038915 10 1 -0.000657881 0.000280871 -0.000026711 11 1 -0.000696989 0.000499586 -0.000673513 12 6 0.000772600 -0.000663943 0.000376416 13 6 -0.000292047 0.000169862 0.000972439 14 1 -0.000803988 -0.000410842 0.000031591 15 1 0.000545622 -0.000044824 -0.000461190 16 1 0.000312414 0.000309061 -0.000997937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470907 RMS 0.000863679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060394 RMS 0.000498210 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= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24234571D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925855 RMS(Int)= 0.00166195 Iteration 2 RMS(Cart)= 0.00208969 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 ClnCor: largest displacement from symmetrization is 3.62D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R2 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R3 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R4 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R5 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R6 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R7 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R8 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R9 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R10 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R11 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R12 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R13 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R14 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R15 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 A1 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A2 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A3 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A4 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A5 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A6 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A7 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A8 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A12 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A13 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A14 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A15 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A16 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A17 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A18 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A19 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A20 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A21 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A22 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A23 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D2 0.99432 0.00002 -0.00059 -0.04080 -0.04139 0.95293 D3 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D4 -3.08017 -0.00028 0.00125 -0.04796 -0.04671 -3.12688 D5 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D6 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D7 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D8 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D9 -1.07382 -0.00001 -0.00175 -0.04400 -0.04574 -1.11956 D10 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D11 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D12 -1.95393 -0.00023 -0.03467 -0.02914 -0.06380 -2.01773 D13 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 D14 0.09250 0.00009 -0.03561 -0.02231 -0.05791 0.03459 D15 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D16 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D17 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D18 0.09250 0.00009 -0.03561 -0.02231 -0.05791 0.03459 D19 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D20 -1.95393 -0.00023 -0.03467 -0.02914 -0.06380 -2.01773 D21 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 D22 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D23 -0.01459 0.00026 0.00230 0.00459 0.00691 -0.00768 D24 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D25 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 D26 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D27 -0.01459 0.00026 0.00230 0.00459 0.00691 -0.00768 D28 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D29 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.199733 0.001800 NO RMS Displacement 0.059598 0.001200 NO Predicted change in Energy=-1.164205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583080 -0.054529 -0.104078 2 6 0 0.743432 0.740692 -0.024560 3 1 0 -0.838490 -0.192154 -1.151831 4 1 0 -1.382101 0.522377 0.350343 5 1 0 1.539403 0.170197 -0.492234 6 1 0 0.627011 1.660167 -0.592868 7 6 0 1.116521 1.079060 1.397234 8 6 0 2.256684 0.765793 1.973606 9 1 0 0.373346 1.629325 1.949262 10 1 0 2.474518 1.043706 2.987238 11 1 0 3.025321 0.222257 1.455184 12 6 0 -0.475644 -1.403300 0.562601 13 6 0 -1.261736 -1.834539 1.525101 14 1 0 0.308584 -2.039887 0.188999 15 1 0 -1.147298 -2.811121 1.955599 16 1 0 -2.058479 -1.231902 1.921366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548655 0.000000 3 H 1.087181 2.154860 0.000000 4 H 1.085244 2.169355 1.750028 0.000000 5 H 2.169355 1.085244 2.494142 3.060907 0.000000 6 H 2.154860 1.087181 2.427185 2.494142 1.750028 7 C 2.535272 1.508371 3.454820 2.765680 2.138913 8 C 3.613026 2.506637 4.501791 3.991865 2.636209 9 H 2.822467 2.196043 3.795143 2.619822 3.074028 10 H 4.484558 3.487034 5.443829 4.700905 3.707315 11 H 3.940617 2.768652 4.679455 4.553692 2.450122 12 C 1.508371 2.535272 2.130214 2.138913 2.765680 13 C 2.506637 3.613026 3.168995 2.636209 3.991865 14 H 2.196043 2.822467 2.554941 3.074028 2.619822 15 H 3.487034 4.484558 4.075595 3.707315 4.700905 16 H 2.768652 3.940617 3.466121 2.450122 4.553692 6 7 8 9 10 6 H 0.000000 7 C 2.130214 0.000000 8 C 3.168995 1.315414 0.000000 9 H 2.554941 1.076956 2.072014 0.000000 10 H 4.075595 2.091297 1.073376 2.415630 0.000000 11 H 3.466121 2.093081 1.074707 3.042519 1.823555 12 C 3.454820 3.064916 3.763179 3.440992 4.535433 13 C 4.501791 3.763179 4.397973 3.853798 4.937786 14 H 3.795143 3.440992 3.853798 4.070115 4.693608 15 H 5.443829 4.535433 4.937786 4.693608 5.389018 16 H 4.679455 3.961803 4.755434 3.755153 5.182908 11 12 13 14 15 11 H 0.000000 12 C 3.961803 0.000000 13 C 4.755434 1.315414 0.000000 14 H 3.755153 1.076956 2.072014 0.000000 15 H 5.182908 2.091297 1.073376 2.415630 0.000000 16 H 5.308194 2.093081 1.074707 3.042519 1.823555 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 0.256446 -0.730629 1.073031 2 6 0 -0.256446 0.730629 1.073031 3 1 0 -0.076301 -1.211191 1.989710 4 1 0 1.341649 -0.736387 1.080548 5 1 0 -1.341649 0.736387 1.080548 6 1 0 0.076301 1.211191 1.989710 7 6 0 0.256446 1.510848 -0.111614 8 6 0 -0.498832 2.141660 -0.984509 9 1 0 1.328187 1.541875 -0.212823 10 1 0 -0.078425 2.693368 -1.803663 11 1 0 -1.571300 2.138983 -0.915218 12 6 0 -0.256446 -1.510848 -0.111614 13 6 0 0.498832 -2.141660 -0.984509 14 1 0 -1.328187 -1.541875 -0.212823 15 1 0 0.078425 -2.693368 -1.803663 16 1 0 1.571300 -2.138983 -0.915218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598363 2.1814048 1.7816237 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 218.7203397050 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= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001398 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691646684 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000763346 -0.000365925 -0.000153079 2 6 0.000709113 0.000479960 -0.000082630 3 1 0.000079407 -0.000119037 0.000079734 4 1 0.000280308 -0.000101565 0.000185267 5 1 -0.000173437 -0.000123155 0.000279222 6 1 -0.000023774 0.000002058 0.000162059 7 6 0.000168617 0.000982835 -0.000373818 8 6 0.000739856 0.000294108 0.000049191 9 1 -0.000142778 -0.000449834 0.000098017 10 1 -0.000278508 -0.000235619 0.000079861 11 1 -0.000289384 -0.000242352 -0.000032663 12 6 -0.000458419 -0.000373468 -0.000885726 13 6 -0.000712278 -0.000352097 0.000070671 14 1 0.000243892 0.000237221 0.000341447 15 1 0.000324908 0.000138052 0.000121806 16 1 0.000295821 0.000228816 0.000060641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982835 RMS 0.000363769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980661 RMS 0.000209706 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= -9.66D-05 DEPred=-1.16D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2449D-01 Trust test= 8.29D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10620878D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82465 0.23072 -0.05537 Iteration 1 RMS(Cart)= 0.01179116 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009256 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 ClnCor: largest displacement from symmetrization is 2.20D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R2 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R3 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R4 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R5 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R6 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R7 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R8 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R9 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R10 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R11 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R12 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R13 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R14 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R15 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 A1 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A2 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A3 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A4 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A5 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A6 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A7 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A8 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A12 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A13 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A14 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A15 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A16 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A17 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A18 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A19 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A20 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A21 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A22 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A23 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 -1.08697 -0.00004 0.00784 -0.02034 -0.01249 -1.09947 D2 0.95293 0.00005 0.00705 -0.01774 -0.01069 0.94224 D3 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D4 -3.12688 -0.00013 0.00864 -0.02293 -0.01429 -3.14118 D5 -1.08697 -0.00004 0.00784 -0.02034 -0.01249 -1.09947 D6 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D7 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D8 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D9 -1.11956 0.00005 0.00740 -0.01778 -0.01039 -1.12994 D10 2.16857 -0.00022 -0.00200 -0.01152 -0.01352 2.15504 D11 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D12 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D13 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D14 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D15 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D16 2.16857 -0.00022 -0.00200 -0.01152 -0.01352 2.15504 D17 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D18 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D19 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D20 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D21 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D22 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D23 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D24 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D25 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 D26 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D27 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D28 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D29 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.035182 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.793279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584906 -0.053041 -0.106617 2 6 0 0.743942 0.741970 -0.027738 3 1 0 -0.843068 -0.185528 -1.154167 4 1 0 -1.380403 0.522628 0.354681 5 1 0 1.539353 0.166483 -0.489413 6 1 0 0.629231 1.658499 -0.600781 7 6 0 1.114872 1.086895 1.393310 8 6 0 2.248461 0.761748 1.976586 9 1 0 0.370796 1.637789 1.943205 10 1 0 2.459588 1.031813 2.993656 11 1 0 3.011250 0.205687 1.463123 12 6 0 -0.476889 -1.405049 0.553947 13 6 0 -1.252424 -1.832783 1.526854 14 1 0 0.307294 -2.040278 0.178368 15 1 0 -1.129245 -2.805796 1.962757 16 1 0 -2.039861 -1.224894 1.933191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550517 0.000000 3 H 1.086997 2.155852 0.000000 4 H 1.084900 2.169608 1.751239 0.000000 5 H 2.169608 1.084900 2.498348 3.060116 0.000000 6 H 2.155852 1.086997 2.423704 2.498348 1.751239 7 C 2.537416 1.508622 3.455753 2.761077 2.138220 8 C 3.609929 2.506249 4.500722 3.982011 2.634070 9 H 2.823835 2.196895 3.793635 2.614133 3.073743 10 H 4.478565 3.486585 5.440027 4.687109 3.705050 11 H 3.932348 2.766035 4.675363 4.540453 2.445488 12 C 1.508622 2.537416 2.130487 2.138220 2.761077 13 C 2.506249 3.609929 3.173152 2.634070 3.982011 14 H 2.196895 2.823835 2.557162 3.073743 2.614133 15 H 3.486585 4.478565 4.082024 3.705050 4.687109 16 H 2.766035 3.932348 3.470501 2.445488 4.540453 6 7 8 9 10 6 H 0.000000 7 C 2.130487 0.000000 8 C 3.173152 1.315658 0.000000 9 H 2.557162 1.076809 2.072242 0.000000 10 H 4.082024 2.091029 1.073285 2.415307 0.000000 11 H 3.470501 2.092283 1.074567 3.041939 1.824650 12 C 3.455753 3.073764 3.761176 3.450721 4.529170 13 C 4.500722 3.761176 4.380644 3.853967 4.912887 14 H 3.793635 3.450721 3.853967 4.080056 4.689984 15 H 5.440027 4.529170 4.912887 4.689984 5.354411 16 H 4.675363 3.948188 4.726345 3.742503 5.144158 11 12 13 14 15 11 H 0.000000 12 C 3.948188 0.000000 13 C 4.726345 1.315658 0.000000 14 H 3.742503 1.076809 2.072242 0.000000 15 H 5.144158 2.091029 1.073285 2.415307 0.000000 16 H 5.270792 2.092283 1.074567 3.041939 1.824650 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 0.258359 -0.730942 1.074602 2 6 0 -0.258359 0.730942 1.074602 3 1 0 -0.068986 -1.209887 1.993851 4 1 0 1.343257 -0.732624 1.074815 5 1 0 -1.343257 0.732624 1.074815 6 1 0 0.068986 1.209887 1.993851 7 6 0 0.258359 1.515010 -0.106152 8 6 0 -0.496229 2.133370 -0.988866 9 1 0 1.330149 1.546744 -0.205029 10 1 0 -0.074274 2.676175 -1.813037 11 1 0 -1.568959 2.117470 -0.928101 12 6 0 -0.258359 -1.515010 -0.106152 13 6 0 0.496229 -2.133370 -0.988866 14 1 0 -1.330149 -1.546744 -0.205029 15 1 0 0.074274 -2.676175 -1.813037 16 1 0 1.568959 -2.117470 -0.928101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302291 2.1899980 1.7854537 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 218.7389093855 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= 6.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000187 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691662671 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000176328 -0.000390617 -0.000168644 2 6 0.000169094 0.000405829 0.000137200 3 1 -0.000035394 0.000052388 0.000018454 4 1 -0.000029094 -0.000009522 -0.000010363 5 1 0.000024643 0.000018882 -0.000008985 6 1 0.000030019 -0.000041084 -0.000041818 7 6 -0.000132686 -0.000537275 -0.000011963 8 6 -0.000139100 -0.000180160 0.000065500 9 1 0.000018511 0.000141844 -0.000096131 10 1 0.000096722 0.000125276 -0.000052772 11 1 0.000076840 0.000100520 -0.000007804 12 6 0.000210432 0.000373797 0.000349867 13 6 0.000182241 0.000089447 0.000122000 14 1 -0.000075897 -0.000021179 -0.000153279 15 1 -0.000129304 -0.000056765 -0.000088838 16 1 -0.000090697 -0.000071382 -0.000052422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537275 RMS 0.000165027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209547 RMS 0.000086423 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= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7564D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76122512D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70489 0.27248 0.01761 0.00502 Iteration 1 RMS(Cart)= 0.00697443 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 7.85D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R2 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R3 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R4 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R5 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R6 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R7 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R8 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R9 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R10 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R11 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R12 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R13 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R14 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R15 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 A1 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A2 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A3 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A4 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A5 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A6 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A7 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A8 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A12 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A13 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A14 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A15 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A16 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A17 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A18 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A19 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A20 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A23 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D2 0.94224 -0.00001 0.00411 0.00386 0.00797 0.95021 D3 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D4 -3.14118 -0.00003 0.00523 0.00246 0.00769 -3.13348 D5 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D6 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D7 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D8 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D9 -1.12994 0.00011 0.00416 0.00589 0.01004 -1.11990 D10 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D11 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D12 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D13 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D14 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D15 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D16 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D17 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D18 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D19 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D20 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D21 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D22 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D23 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D24 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D25 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 D26 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D27 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D28 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D29 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019361 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584160 -0.054379 -0.107402 2 6 0 0.743209 0.743282 -0.026901 3 1 0 -0.839644 -0.190837 -1.155086 4 1 0 -1.381967 0.521276 0.349959 5 1 0 1.539334 0.171164 -0.491571 6 1 0 0.626678 1.661976 -0.596074 7 6 0 1.114937 1.081818 1.395184 8 6 0 2.252263 0.761649 1.974006 9 1 0 0.369576 1.627544 1.948501 10 1 0 2.465581 1.031019 2.990806 11 1 0 3.017898 0.213826 1.455914 12 6 0 -0.475400 -1.403240 0.558826 13 6 0 -1.256819 -1.831437 1.526858 14 1 0 0.312081 -2.037529 0.188569 15 1 0 -1.135627 -2.804185 1.963918 16 1 0 -2.049948 -1.225803 1.925455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550694 0.000000 3 H 1.086985 2.156572 0.000000 4 H 1.084920 2.169719 1.751108 0.000000 5 H 2.169719 1.084920 2.496163 3.060188 0.000000 6 H 2.156572 1.086985 2.428067 2.496163 1.751108 7 C 2.536856 1.508348 3.455997 2.764278 2.137580 8 C 3.611573 2.506234 4.500926 3.987849 2.633631 9 H 2.822270 2.196300 3.794861 2.616690 3.072999 10 H 4.480837 3.486533 5.441127 4.694416 3.704624 11 H 3.935825 2.766456 4.675650 4.547140 2.445542 12 C 1.508348 2.536856 2.130749 2.137580 2.764278 13 C 2.506234 3.611573 3.171503 2.633631 3.987849 14 H 2.196300 2.822270 2.557763 3.072999 2.616690 15 H 3.486533 4.480837 4.079875 3.704624 4.694416 16 H 2.766456 3.935825 3.467813 2.445542 4.547140 6 7 8 9 10 6 H 0.000000 7 C 2.130749 0.000000 8 C 3.171503 1.315696 0.000000 9 H 2.557763 1.076819 2.072423 0.000000 10 H 4.079875 2.091131 1.073288 2.415674 0.000000 11 H 3.467813 2.092454 1.074582 3.042179 1.824487 12 C 3.455997 3.066623 3.758939 3.439597 4.526534 13 C 4.500926 3.758939 4.386080 3.845451 4.918645 14 H 3.794861 3.439597 3.845451 4.066132 4.680394 15 H 5.441127 4.526534 4.918645 4.680394 5.360223 16 H 4.675650 3.952569 4.739340 3.741152 5.159286 11 12 13 14 15 11 H 0.000000 12 C 3.952569 0.000000 13 C 4.739340 1.315696 0.000000 14 H 3.741152 1.076819 2.072423 0.000000 15 H 5.159286 2.091131 1.073288 2.415674 0.000000 16 H 5.289241 2.092454 1.074582 3.042179 1.824487 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 0.256651 -0.731637 1.075093 2 6 0 -0.256651 0.731637 1.075093 3 1 0 -0.074900 -1.211721 1.992224 4 1 0 1.341556 -0.735809 1.079240 5 1 0 -1.341556 0.735809 1.079240 6 1 0 0.074900 1.211721 1.992224 7 6 0 0.256651 1.511679 -0.109461 8 6 0 -0.499824 2.135322 -0.986883 9 1 0 1.328095 1.539324 -0.213298 10 1 0 -0.079871 2.678921 -1.811557 11 1 0 -1.572230 2.126525 -0.919103 12 6 0 -0.256651 -1.511679 -0.109461 13 6 0 0.499824 -2.135322 -0.986883 14 1 0 -1.328095 -1.539324 -0.213298 15 1 0 0.079871 -2.678921 -1.811557 16 1 0 1.572230 -2.126525 -0.919103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385450 2.1889604 1.7850023 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 218.7517998195 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000220 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691666872 A.U. after 9 cycles NFock= 9 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 -0.000103336 -0.000042993 0.000052844 2 6 0.000121166 0.000005501 0.000024651 3 1 0.000024071 0.000012804 0.000020182 4 1 -0.000013723 0.000041325 -0.000016690 5 1 -0.000000522 -0.000011372 -0.000045222 6 1 -0.000017090 -0.000027484 0.000010161 7 6 0.000007013 -0.000007767 0.000007512 8 6 -0.000051743 0.000038345 -0.000027652 9 1 0.000003808 0.000005803 0.000013167 10 1 -0.000003673 -0.000011451 0.000000385 11 1 0.000006256 0.000001548 -0.000001336 12 6 -0.000002407 -0.000001919 0.000012509 13 6 0.000030966 0.000005343 -0.000062649 14 1 0.000000209 -0.000014250 0.000004294 15 1 0.000005489 0.000007631 0.000007509 16 1 -0.000006486 -0.000001063 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121166 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062000 RMS 0.000018918 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= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5328D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65395162D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.11309 0.04654 -0.00334 0.00895 Iteration 1 RMS(Cart)= 0.00188474 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 1.99D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R2 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R3 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R4 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R5 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R6 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R7 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R8 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R9 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R10 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R11 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R12 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R13 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 A1 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A2 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A3 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A4 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A5 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A6 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A7 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A8 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A12 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A13 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A14 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A15 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A16 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A17 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A18 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A19 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A20 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A21 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D2 0.95021 0.00000 -0.00049 0.00058 0.00009 0.95030 D3 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D4 -3.13348 0.00003 -0.00034 0.00083 0.00050 -3.13298 D5 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D6 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D7 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D8 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D9 -1.11990 -0.00004 -0.00076 0.00011 -0.00065 -1.12055 D10 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D11 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D12 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D13 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D14 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D15 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D16 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D17 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D18 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D19 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D20 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D21 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D22 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D23 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D24 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D25 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 D26 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D27 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D28 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D29 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005872 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584274 -0.054339 -0.106555 2 6 0 0.743609 0.742640 -0.026502 3 1 0 -0.839822 -0.190670 -1.154209 4 1 0 -1.381786 0.521861 0.350713 5 1 0 1.539335 0.170193 -0.491529 6 1 0 0.627126 1.661241 -0.595778 7 6 0 1.115608 1.081510 1.395410 8 6 0 2.253827 0.763284 1.973432 9 1 0 0.369723 1.625962 1.949291 10 1 0 2.467262 1.032728 2.990185 11 1 0 3.020144 0.216933 1.454779 12 6 0 -0.475882 -1.403329 0.559423 13 6 0 -1.258742 -1.832317 1.525869 14 1 0 0.312501 -2.037142 0.190248 15 1 0 -1.137686 -2.805096 1.962890 16 1 0 -2.052952 -1.227316 1.923293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 H 1.086954 2.156396 0.000000 4 H 1.084954 2.169870 1.751061 0.000000 5 H 2.169870 1.084954 2.495948 3.060390 0.000000 6 H 2.156396 1.086954 2.427624 2.495948 1.751061 7 C 2.536859 1.508327 3.455822 2.764339 2.137892 8 C 3.612433 2.506177 4.501425 3.988631 2.634063 9 H 2.821352 2.196317 3.794056 2.615773 3.073248 10 H 4.481449 3.486479 5.441462 4.694993 3.705043 11 H 3.937408 2.766437 4.676783 4.548508 2.446036 12 C 1.508327 2.536859 2.130618 2.137892 2.764339 13 C 2.506177 3.612433 3.170697 2.634063 3.988631 14 H 2.196317 2.821352 2.558295 3.073248 2.615773 15 H 3.486479 4.481449 4.079247 3.705043 4.694993 16 H 2.766437 3.937408 3.466604 2.446036 4.548508 6 7 8 9 10 6 H 0.000000 7 C 2.130618 0.000000 8 C 3.170697 1.315644 0.000000 9 H 2.558295 1.076827 2.072352 0.000000 10 H 4.079247 2.091089 1.073285 2.415586 0.000000 11 H 3.466604 2.092433 1.074589 3.042143 1.824464 12 C 3.455822 3.066943 3.760976 3.438515 4.528252 13 C 4.501425 3.760976 4.390399 3.845891 4.922988 14 H 3.794056 3.438515 3.845891 4.063969 4.680464 15 H 5.441462 4.528252 4.922988 4.680464 5.364688 16 H 4.676783 3.955895 4.744823 3.743157 5.165113 11 12 13 14 15 11 H 0.000000 12 C 3.955895 0.000000 13 C 4.744823 1.315644 0.000000 14 H 3.743157 1.076827 2.072352 0.000000 15 H 5.165113 2.091089 1.073285 2.415586 0.000000 16 H 5.295438 2.092433 1.074589 3.042143 1.824464 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 0.256782 -0.731627 1.074450 2 6 0 -0.256782 0.731627 1.074450 3 1 0 -0.074860 -1.211501 1.991621 4 1 0 1.341720 -0.735721 1.078850 5 1 0 -1.341720 0.735721 1.078850 6 1 0 0.074860 1.211501 1.991621 7 6 0 0.256782 1.511819 -0.109866 8 6 0 -0.499368 2.137646 -0.985935 9 1 0 1.328185 1.537818 -0.214636 10 1 0 -0.079233 2.681173 -1.810560 11 1 0 -1.571732 2.130745 -0.917170 12 6 0 -0.256782 -1.511819 -0.109866 13 6 0 0.499368 -2.137646 -0.985935 14 1 0 -1.328185 -1.537818 -0.214636 15 1 0 0.079233 -2.681173 -1.810560 16 1 0 1.571732 -2.130745 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 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 218.7350201360 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_gauche_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000179 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691667013 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000022354 -0.000034868 -0.000007103 2 6 0.000024007 0.000031392 0.000014287 3 1 0.000003349 0.000005237 -0.000007788 4 1 0.000012369 0.000002202 -0.000000220 5 1 -0.000011811 -0.000003375 0.000002645 6 1 -0.000006764 0.000001944 -0.000007054 7 6 -0.000009357 -0.000004770 -0.000016996 8 6 0.000012865 -0.000003556 0.000013135 9 1 -0.000001599 -0.000005070 0.000000052 10 1 0.000002016 0.000003080 -0.000000918 11 1 -0.000001292 -0.000003372 0.000000867 12 6 0.000003336 0.000017432 -0.000009176 13 6 -0.000006495 -0.000009838 0.000014550 14 1 0.000002363 0.000003463 0.000003269 15 1 -0.000002711 -0.000001618 -0.000002104 16 1 0.000002079 0.000001717 0.000002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034868 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018437 RMS 0.000005624 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22665 0.26403 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.13012435D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97035 0.08213 -0.03731 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033101 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.91D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R2 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R3 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R4 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R6 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R7 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R8 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A2 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A3 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A4 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A5 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A6 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A7 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A8 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A12 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A13 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A14 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A15 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A16 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A18 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A19 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A20 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D2 0.95030 0.00000 0.00030 0.00013 0.00042 0.95072 D3 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D4 -3.13298 0.00000 0.00022 0.00027 0.00049 -3.13250 D5 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D6 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D7 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D8 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D9 -1.12055 0.00001 0.00044 0.00015 0.00059 -1.11996 D10 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D11 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D12 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D13 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D14 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D15 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D16 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D17 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D18 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D19 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D20 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D21 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D22 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D23 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D24 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D25 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 D26 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D27 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D28 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D29 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.009947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.085 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,5) 1.085 -DE/DX = 0.0 ! ! R6 R(2,6) 1.087 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3156 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3156 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5558 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.0435 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4587 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.2864 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.9813 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5558 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3928 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.0435 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.4587 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9813 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.2864 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.9739 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.3188 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7073 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8384 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8624 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.299 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.9739 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.3188 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.299 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -62.5294 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 54.448 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 175.1226 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -179.5068 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.5294 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 58.1452 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 58.1452 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 175.1226 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -64.2028 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 123.9391 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -56.1076 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -115.9057 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 64.0476 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 1.8337 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -178.213 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 123.9391 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -56.1076 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 1.8337 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -178.213 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -115.9057 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 64.0476 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.8456 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.3268 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1058 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.7218 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.8456 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.3268 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1058 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584274 -0.054339 -0.106555 2 6 0 0.743609 0.742640 -0.026502 3 1 0 -0.839822 -0.190670 -1.154209 4 1 0 -1.381786 0.521861 0.350713 5 1 0 1.539335 0.170193 -0.491529 6 1 0 0.627126 1.661241 -0.595778 7 6 0 1.115608 1.081510 1.395410 8 6 0 2.253827 0.763284 1.973432 9 1 0 0.369723 1.625962 1.949291 10 1 0 2.467262 1.032728 2.990185 11 1 0 3.020144 0.216933 1.454779 12 6 0 -0.475882 -1.403329 0.559423 13 6 0 -1.258742 -1.832317 1.525869 14 1 0 0.312501 -2.037142 0.190248 15 1 0 -1.137686 -2.805096 1.962890 16 1 0 -2.052952 -1.227316 1.923293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 H 1.086954 2.156396 0.000000 4 H 1.084954 2.169870 1.751061 0.000000 5 H 2.169870 1.084954 2.495948 3.060390 0.000000 6 H 2.156396 1.086954 2.427624 2.495948 1.751061 7 C 2.536859 1.508327 3.455822 2.764339 2.137892 8 C 3.612433 2.506177 4.501425 3.988631 2.634063 9 H 2.821352 2.196317 3.794056 2.615773 3.073248 10 H 4.481449 3.486479 5.441462 4.694993 3.705043 11 H 3.937408 2.766437 4.676783 4.548508 2.446036 12 C 1.508327 2.536859 2.130618 2.137892 2.764339 13 C 2.506177 3.612433 3.170697 2.634063 3.988631 14 H 2.196317 2.821352 2.558295 3.073248 2.615773 15 H 3.486479 4.481449 4.079247 3.705043 4.694993 16 H 2.766437 3.937408 3.466604 2.446036 4.548508 6 7 8 9 10 6 H 0.000000 7 C 2.130618 0.000000 8 C 3.170697 1.315644 0.000000 9 H 2.558295 1.076827 2.072352 0.000000 10 H 4.079247 2.091089 1.073285 2.415586 0.000000 11 H 3.466604 2.092433 1.074589 3.042143 1.824464 12 C 3.455822 3.066943 3.760976 3.438515 4.528252 13 C 4.501425 3.760976 4.390399 3.845891 4.922988 14 H 3.794056 3.438515 3.845891 4.063969 4.680464 15 H 5.441462 4.528252 4.922988 4.680464 5.364688 16 H 4.676783 3.955895 4.744823 3.743157 5.165113 11 12 13 14 15 11 H 0.000000 12 C 3.955895 0.000000 13 C 4.744823 1.315644 0.000000 14 H 3.743157 1.076827 2.072352 0.000000 15 H 5.165113 2.091089 1.073285 2.415586 0.000000 16 H 5.295438 2.092433 1.074589 3.042143 1.824464 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 0.256782 -0.731627 1.074450 2 6 0 -0.256782 0.731627 1.074450 3 1 0 -0.074860 -1.211501 1.991621 4 1 0 1.341720 -0.735721 1.078850 5 1 0 -1.341720 0.735721 1.078850 6 1 0 0.074860 1.211501 1.991621 7 6 0 0.256782 1.511819 -0.109866 8 6 0 -0.499368 2.137646 -0.985935 9 1 0 1.328185 1.537818 -0.214636 10 1 0 -0.079233 2.681173 -1.810560 11 1 0 -1.571732 2.130745 -0.917170 12 6 0 -0.256782 -1.511819 -0.109866 13 6 0 0.499368 -2.137646 -0.985935 14 1 0 -1.328185 -1.537818 -0.214636 15 1 0 0.079233 -2.681173 -1.810560 16 1 0 1.571732 -2.130745 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458647 0.248406 0.387698 0.391224 -0.041192 -0.045026 2 C 0.248406 5.458647 -0.045026 -0.041192 0.391224 0.387698 3 H 0.387698 -0.045026 0.503827 -0.023227 -0.001292 -0.001411 4 H 0.391224 -0.041192 -0.023227 0.500997 0.002907 -0.001292 5 H -0.041192 0.391224 -0.001292 0.002907 0.500997 -0.023227 6 H -0.045026 0.387698 -0.001411 -0.001292 -0.023227 0.503827 7 C -0.090300 0.267084 0.003923 -0.001260 -0.050525 -0.048825 8 C 0.000849 -0.078352 -0.000049 0.000081 0.001955 0.000533 9 H -0.000404 -0.041260 -0.000024 0.001946 0.002267 -0.000154 10 H -0.000071 0.002631 0.000001 0.000001 0.000056 -0.000064 11 H 0.000001 -0.001965 0.000000 0.000004 0.002358 0.000080 12 C 0.267084 -0.090300 -0.048825 -0.050525 -0.001260 0.003923 13 C -0.078352 0.000849 0.000533 0.001955 0.000081 -0.000049 14 H -0.041260 -0.000404 -0.000154 0.002267 0.001946 -0.000024 15 H 0.002631 -0.000071 -0.000064 0.000056 0.000001 0.000001 16 H -0.001965 0.000001 0.000080 0.002358 0.000004 0.000000 7 8 9 10 11 12 1 C -0.090300 0.000849 -0.000404 -0.000071 0.000001 0.267084 2 C 0.267084 -0.078352 -0.041260 0.002631 -0.001965 -0.090300 3 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.048825 4 H -0.001260 0.000081 0.001946 0.000001 0.000004 -0.050525 5 H -0.050525 0.001955 0.002267 0.000056 0.002358 -0.001260 6 H -0.048825 0.000533 -0.000154 -0.000064 0.000080 0.003923 7 C 5.266743 0.549008 0.398151 -0.051147 -0.055068 0.001770 8 C 0.549008 5.187656 -0.040203 0.396373 0.399980 0.000695 9 H 0.398151 -0.040203 0.461019 -0.002165 0.002328 0.000186 10 H -0.051147 0.396373 -0.002165 0.467190 -0.021818 0.000006 11 H -0.055068 0.399980 0.002328 -0.021818 0.471999 0.000027 12 C 0.001770 0.000695 0.000186 0.000006 0.000027 5.266743 13 C 0.000695 -0.000064 0.000059 0.000004 0.000000 0.549008 14 H 0.000186 0.000059 0.000019 0.000001 0.000028 0.398151 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051147 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055068 13 14 15 16 1 C -0.078352 -0.041260 0.002631 -0.001965 2 C 0.000849 -0.000404 -0.000071 0.000001 3 H 0.000533 -0.000154 -0.000064 0.000080 4 H 0.001955 0.002267 0.000056 0.002358 5 H 0.000081 0.001946 0.000001 0.000004 6 H -0.000049 -0.000024 0.000001 0.000000 7 C 0.000695 0.000186 0.000006 0.000027 8 C -0.000064 0.000059 0.000004 0.000000 9 H 0.000059 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549008 0.398151 -0.051147 -0.055068 13 C 5.187656 -0.040203 0.396373 0.399980 14 H -0.040203 0.461019 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467190 -0.021818 16 H 0.399980 0.002328 -0.021818 0.471999 Mulliken charges: 1 1 C -0.457970 2 C -0.457970 3 H 0.224010 4 H 0.213699 5 H 0.213699 6 H 0.224010 7 C -0.190466 8 C -0.418525 9 H 0.218206 10 H 0.209002 11 H 0.202046 12 C -0.190466 13 C -0.418525 14 H 0.218206 15 H 0.209002 16 H 0.202046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C -0.020262 7 C 0.027740 8 C -0.007477 12 C 0.027740 13 C -0.007477 Electronic spatial extent (au): = 735.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3017 YY= -41.7992 ZZ= -38.3918 XY= 0.1599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5293 YY= -2.9683 ZZ= 0.4391 XY= 0.1599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9288 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1586 XYZ= 0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9578 YYYY= -702.9511 ZZZZ= -250.2679 XXXY= 34.7122 XXXZ= 0.0000 YYYX= 40.9787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1963 XXZZ= -62.3004 YYZZ= -134.0426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5193 N-N= 2.187350201360D+02 E-N=-9.757211374707D+02 KE= 2.312793724510D+02 Symmetry A KE= 1.166990422300D+02 Symmetry B KE= 1.145803302210D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Gauche Hexadiene Optimisation| |0,1|C,-0.5842740868,-0.0543390602,-0.1065553446|C,0.7436088629,0.7426 404027,-0.0265023599|H,-0.8398220885,-0.1906697381,-1.1542089878|H,-1. 3817855227,0.5218612962,0.3507133123|H,1.5393354113,0.1701931354,-0.49 15285441|H,0.6271264424,1.6612407203,-0.595777595|C,1.1156078978,1.081 509725,1.3954102798|C,2.2538268489,0.7632841828,1.9734320956|H,0.36972 27986,1.6259622679,1.9492906947|H,2.4672615894,1.0327277774,2.99018525 48|H,3.0201439984,0.2169334009,1.4547794458|C,-0.4758815392,-1.4033294 037,0.5594231558|C,-1.2587422301,-1.8323168892,1.5258692081|H,0.312501 3448,-2.0371421842,0.1902477854|H,-1.1376859119,-2.8050959753,1.962890 3099|H,-2.0529521741,-1.2273158329,1.9232934254||Version=EM64W-G09RevD .01|State=1-A|HF=-231.691667|RMSD=7.504e-009|RMSF=1.086e-005|Dipole=-0 .0303621,0.0638425,-0.1319607|Quadrupole=-0.027049,-0.4962532,0.523302 2,-1.8332181,-0.8055753,0.0237711|PG=C02 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 11:03:32 2013.