Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3348. 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 19-Jan-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th g auche opt4 livia.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; ------------------------------ hexadiene 4th try gauche Livia ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.21033 -0.60372 -0.68118 H -5.86418 -1.57066 -0.98137 H -7.23623 -0.33488 -0.82318 C -5.34942 0.28043 -0.12113 H -5.69557 1.24737 0.17906 C -3.8729 -0.1065 0.08324 H -3.57728 -0.79934 -0.67668 H -3.75274 -0.55947 1.04516 C -2.99478 1.15566 -0.00311 H -1.96888 0.88681 0.13889 H -3.11493 1.60862 -0.96503 C -3.42025 2.15283 1.09061 H -3.7625 1.4557 1.82667 C -3.66024 3.30415 1.76398 H -3.42919 4.24623 1.3123 H -4.08076 3.2711 2.74733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 98.92 estimate D2E/DX2 ! ! A20 A(9,12,14) 162.16 estimate D2E/DX2 ! ! A21 A(13,12,14) 98.92 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.210333 -0.603724 -0.681177 2 1 0 -5.864177 -1.570659 -0.981365 3 1 0 -7.236226 -0.334877 -0.823177 4 6 0 -5.349417 0.280433 -0.121126 5 1 0 -5.695574 1.247367 0.179065 6 6 0 -3.872897 -0.106504 0.083245 7 1 0 -3.577278 -0.799345 -0.676677 8 1 0 -3.752743 -0.559466 1.045164 9 6 0 -2.994779 1.155658 -0.003109 10 1 0 -1.968885 0.886811 0.138889 11 1 0 -3.114933 1.608619 -0.965028 12 6 0 -3.420248 2.152830 1.090610 13 1 0 -3.762499 1.455703 1.826666 14 6 0 -3.660237 3.304151 1.763984 15 1 0 -3.429195 4.246225 1.312303 16 1 0 -4.080759 3.271104 2.747330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.569911 4.739982 5.492083 3.444314 3.744306 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 4.064777 4.632597 4.721719 2.773709 2.548485 14 C 5.268139 6.013158 5.720457 3.943329 3.299231 15 H 5.935545 6.710156 6.327738 4.633517 3.926048 16 H 5.595001 6.366036 5.975667 4.333780 3.646797 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.343544 3.374356 2.161422 2.006863 2.527703 14 C 3.808238 4.775185 3.931004 2.860328 3.368254 15 H 4.544635 5.425472 4.823973 3.386833 3.846436 16 H 4.306831 5.342834 4.204549 3.635847 4.116896 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.869893 1.070000 0.000000 14 C 3.258787 1.355200 1.852336 0.000000 15 H 3.498852 2.105120 2.857040 1.070000 0.000000 16 H 4.180703 2.105120 2.060241 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648752 -0.715150 -0.095518 2 1 0 3.323204 0.075566 0.159008 3 1 0 3.030701 -1.673155 -0.380546 4 6 0 1.310775 -0.503271 -0.056883 5 1 0 0.636323 -1.293987 -0.311405 6 6 0 0.761054 0.875541 0.353342 7 1 0 1.459061 1.636013 0.071614 8 1 0 0.614957 0.900377 1.413030 9 6 0 -0.583003 1.124098 -0.356115 10 1 0 -0.964952 2.082104 -0.071089 11 1 0 -0.436906 1.099262 -1.415803 12 6 0 -1.587610 0.029588 0.049362 13 1 0 -1.219271 -0.177780 1.032330 14 6 0 -2.616337 -0.852134 0.020104 15 1 0 -3.234947 -0.923805 -0.850002 16 1 0 -2.809960 -1.476626 0.867111 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3225317 1.7872307 1.5238456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9360173536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 canonical form, NReq=4722671. 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) = -231.632661942 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18379 -11.17786 -11.17722 -11.17298 -11.16969 Alpha occ. eigenvalues -- -11.16015 -1.10101 -1.03815 -0.98509 -0.87069 Alpha occ. eigenvalues -- -0.77429 -0.74813 -0.64962 -0.61893 -0.61661 Alpha occ. eigenvalues -- -0.61090 -0.54793 -0.53577 -0.50662 -0.48049 Alpha occ. eigenvalues -- -0.43193 -0.36052 -0.35137 Alpha virt. eigenvalues -- 0.17353 0.18560 0.25889 0.29514 0.30689 Alpha virt. eigenvalues -- 0.32361 0.33124 0.35569 0.36611 0.37568 Alpha virt. eigenvalues -- 0.38996 0.39827 0.41664 0.48466 0.51016 Alpha virt. eigenvalues -- 0.55782 0.59395 0.88612 0.90609 0.95858 Alpha virt. eigenvalues -- 0.96957 1.00253 1.01257 1.02789 1.04648 Alpha virt. eigenvalues -- 1.06364 1.09541 1.10193 1.10959 1.15055 Alpha virt. eigenvalues -- 1.20160 1.21942 1.26822 1.32359 1.34291 Alpha virt. eigenvalues -- 1.35780 1.37512 1.39765 1.41363 1.43269 Alpha virt. eigenvalues -- 1.44499 1.51088 1.57884 1.65385 1.67602 Alpha virt. eigenvalues -- 1.73584 1.80091 2.01467 2.07048 2.30733 Alpha virt. eigenvalues -- 2.54100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212988 0.400422 0.394483 0.537221 -0.035732 -0.084746 2 H 0.400422 0.465850 -0.018846 -0.054988 0.001845 -0.001357 3 H 0.394483 -0.018846 0.462152 -0.050898 -0.001163 0.002616 4 C 0.537221 -0.054988 -0.050898 5.312166 0.393249 0.272348 5 H -0.035732 0.001845 -0.001163 0.393249 0.421846 -0.031087 6 C -0.084746 -0.001357 0.002616 0.272348 -0.031087 5.443373 7 H -0.000321 0.001554 0.000058 -0.043593 0.001504 0.393460 8 H -0.001378 0.000266 -0.000059 -0.047031 0.001018 0.381207 9 C 0.002746 0.000007 -0.000075 -0.089089 -0.004535 0.280568 10 H -0.000046 0.000000 0.000000 0.003923 0.000081 -0.044192 11 H 0.000204 0.000006 -0.000003 -0.000172 0.000277 -0.046472 12 C 0.000084 -0.000005 0.000001 -0.007660 0.005386 -0.093628 13 H -0.000080 -0.000002 0.000002 -0.001884 -0.000168 -0.012014 14 C 0.000015 0.000000 0.000000 -0.000359 0.001383 -0.000690 15 H 0.000000 0.000000 0.000000 -0.000008 0.000010 -0.000044 16 H 0.000000 0.000000 0.000000 0.000007 0.000045 -0.000060 7 8 9 10 11 12 1 C -0.000321 -0.001378 0.002746 -0.000046 0.000204 0.000084 2 H 0.001554 0.000266 0.000007 0.000000 0.000006 -0.000005 3 H 0.000058 -0.000059 -0.000075 0.000000 -0.000003 0.000001 4 C -0.043593 -0.047031 -0.089089 0.003923 -0.000172 -0.007660 5 H 0.001504 0.001018 -0.004535 0.000081 0.000277 0.005386 6 C 0.393460 0.381207 0.280568 -0.044192 -0.046472 -0.093628 7 H 0.471126 -0.021243 -0.038215 -0.001072 -0.000499 0.004589 8 H -0.021243 0.495750 -0.046827 -0.001133 0.003309 -0.002263 9 C -0.038215 -0.046827 5.475052 0.392780 0.378444 0.193153 10 H -0.001072 -0.001133 0.392780 0.467826 -0.018796 -0.045955 11 H -0.000499 0.003309 0.378444 -0.018796 0.498201 -0.052473 12 C 0.004589 -0.002263 0.193153 -0.045955 -0.052473 5.413961 13 H 0.000551 0.004853 -0.092516 0.001219 0.005519 0.393558 14 C -0.000001 -0.000033 -0.000301 -0.001189 -0.001774 0.551281 15 H 0.000001 0.000001 -0.001837 0.000016 0.000436 -0.065442 16 H 0.000000 -0.000011 0.001559 -0.000033 -0.000051 -0.060847 13 14 15 16 1 C -0.000080 0.000015 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 C -0.001884 -0.000359 -0.000008 0.000007 5 H -0.000168 0.001383 0.000010 0.000045 6 C -0.012014 -0.000690 -0.000044 -0.000060 7 H 0.000551 -0.000001 0.000001 0.000000 8 H 0.004853 -0.000033 0.000001 -0.000011 9 C -0.092516 -0.000301 -0.001837 0.001559 10 H 0.001219 -0.001189 0.000016 -0.000033 11 H 0.005519 -0.001774 0.000436 -0.000051 12 C 0.393558 0.551281 -0.065442 -0.060847 13 H 0.607062 -0.095188 0.006782 -0.013537 14 C -0.095188 5.167417 0.387144 0.418637 15 H 0.006782 0.387144 0.502875 -0.024606 16 H -0.013537 0.418637 -0.024606 0.459154 Mulliken charges: 1 1 C -0.425861 2 H 0.205249 3 H 0.211729 4 C -0.223232 5 H 0.246041 6 C -0.459283 7 H 0.232101 8 H 0.233575 9 C -0.450913 10 H 0.246569 11 H 0.233845 12 C -0.233741 13 H 0.195844 14 C -0.426342 15 H 0.194673 16 H 0.219745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008882 4 C 0.022809 6 C 0.006393 9 C 0.029501 12 C -0.037897 14 C -0.011924 Electronic spatial extent (au): = 817.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3416 Y= 0.5347 Z= 0.2167 Tot= 0.6705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.3075 ZZ= -40.1415 XY= 1.6424 XZ= 0.0191 YZ= 0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8829 YY= 1.8584 ZZ= -0.9756 XY= 1.6424 XZ= 0.0191 YZ= 0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8946 YYY= 1.8469 ZZZ= 0.9960 XYY= 1.4836 XXY= -4.4619 XXZ= -0.7786 XZZ= -4.4674 YZZ= 0.6716 YYZ= 0.0605 XYZ= 3.5573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.5582 YYYY= -212.0177 ZZZZ= -75.8675 XXXY= 19.5535 XXXZ= 7.0513 YYYX= -4.0968 YYYZ= 0.6559 ZZZX= 1.6601 ZZZY= -1.0306 XXYY= -164.5073 XXZZ= -158.5974 YYZZ= -50.3093 XXYZ= 0.5513 YYXZ= -7.2358 ZZXY= 5.2464 N-N= 2.149360173536D+02 E-N=-9.677311422602D+02 KE= 2.311332914793D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029389985 0.040039710 0.022384421 2 1 -0.003894921 -0.003172083 -0.002673026 3 1 -0.002892115 -0.004259269 -0.002042123 4 6 -0.020041568 -0.051327044 -0.024916145 5 1 0.003474407 0.002146988 0.002588257 6 6 -0.019424425 0.029305829 -0.001487593 7 1 0.002451942 -0.006814147 -0.005407437 8 1 0.002847126 -0.005173310 0.009273714 9 6 -0.001718673 0.036613976 -0.014521193 10 1 0.011233656 0.001084926 0.002311543 11 1 0.004054951 -0.000234890 -0.013220353 12 6 -0.031658811 -0.027402901 0.084044231 13 1 -0.001315468 -0.018335991 0.009402249 14 6 0.029287093 -0.003903089 -0.070896197 15 1 -0.002625853 0.010206606 0.006356200 16 1 0.000832671 0.001224688 -0.001196549 ------------------------------------------------------------------- Cartesian Forces: Max 0.084044231 RMS 0.022970996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091811358 RMS 0.016127049 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=-5.83827717D-02 EMin= 2.36824060D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.09988040 RMS(Int)= 0.00555001 Iteration 2 RMS(Cart)= 0.01147289 RMS(Int)= 0.00009434 Iteration 3 RMS(Cart)= 0.00010071 RMS(Int)= 0.00006473 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00236 0.00000 0.00368 0.00368 2.02569 R2 2.02201 0.00197 0.00000 0.00308 0.00308 2.02509 R3 2.56096 -0.04294 0.00000 -0.04834 -0.04834 2.51262 R4 2.02201 0.00154 0.00000 0.00241 0.00241 2.02442 R5 2.91018 -0.00933 0.00000 -0.01828 -0.01828 2.89190 R6 2.02201 0.00893 0.00000 0.01395 0.01395 2.03596 R7 2.02201 0.01085 0.00000 0.01695 0.01695 2.03895 R8 2.91018 0.00387 0.00000 0.00759 0.00759 2.91776 R9 2.02201 0.01080 0.00000 0.01688 0.01688 2.03889 R10 2.02201 0.01133 0.00000 0.01770 0.01770 2.03971 R11 2.91018 -0.00355 0.00000 -0.00695 -0.00695 2.90323 R12 2.02201 0.01883 0.00000 0.02943 0.02943 2.05143 R13 2.56096 -0.03114 0.00000 -0.03505 -0.03505 2.52590 R14 2.02201 0.00574 0.00000 0.00896 0.00896 2.03097 R15 2.02201 -0.00146 0.00000 -0.00229 -0.00229 2.01972 A1 2.09440 -0.00696 0.00000 -0.02145 -0.02145 2.07295 A2 2.09440 0.00348 0.00000 0.01071 0.01071 2.10511 A3 2.09440 0.00348 0.00000 0.01073 0.01073 2.10513 A4 2.09440 -0.00252 0.00000 -0.00307 -0.00307 2.09133 A5 2.09440 0.01416 0.00000 0.03424 0.03424 2.12863 A6 2.09440 -0.01164 0.00000 -0.03117 -0.03117 2.06323 A7 1.91063 -0.00479 0.00000 -0.01335 -0.01329 1.89734 A8 1.91063 -0.00208 0.00000 0.00090 0.00079 1.91142 A9 1.91063 0.01297 0.00000 0.03370 0.03367 1.94430 A10 1.91063 0.00098 0.00000 -0.00532 -0.00541 1.90522 A11 1.91063 -0.00343 0.00000 -0.00940 -0.00935 1.90128 A12 1.91063 -0.00364 0.00000 -0.00653 -0.00674 1.90390 A13 1.91063 0.00336 0.00000 0.01003 0.01007 1.92070 A14 1.91063 -0.00407 0.00000 -0.01013 -0.01034 1.90029 A15 1.91063 0.00291 0.00000 0.00950 0.00942 1.92005 A16 1.91063 -0.00173 0.00000 -0.01225 -0.01212 1.89851 A17 1.91063 -0.00596 0.00000 -0.02395 -0.02388 1.88675 A18 1.91063 0.00549 0.00000 0.02681 0.02684 1.93747 A19 1.72648 0.03797 0.00000 0.08651 0.08650 1.81298 A20 2.83023 -0.09181 0.00000 -0.22192 -0.22193 2.60830 A21 1.72648 0.05384 0.00000 0.13540 0.13539 1.86187 A22 2.09440 0.01387 0.00000 0.04274 0.04274 2.13713 A23 2.09440 -0.00573 0.00000 -0.01766 -0.01766 2.07673 A24 2.09440 -0.00814 0.00000 -0.02508 -0.02508 2.06932 D1 -3.14159 -0.00033 0.00000 -0.00252 -0.00252 3.13908 D2 0.00000 -0.00041 0.00000 -0.00335 -0.00335 -0.00335 D3 0.00000 -0.00024 0.00000 -0.00179 -0.00179 -0.00178 D4 -3.14159 -0.00032 0.00000 -0.00262 -0.00262 3.13898 D5 0.52360 -0.00185 0.00000 -0.01145 -0.01141 0.51219 D6 -1.57080 0.00117 0.00000 0.00268 0.00273 -1.56806 D7 2.61799 -0.00104 0.00000 -0.01050 -0.01060 2.60740 D8 -2.61799 -0.00193 0.00000 -0.01228 -0.01223 -2.63023 D9 1.57080 0.00108 0.00000 0.00186 0.00191 1.57271 D10 -0.52360 -0.00113 0.00000 -0.01133 -0.01142 -0.53502 D11 3.14159 0.00131 0.00000 0.01169 0.01171 -3.12988 D12 -1.04720 -0.00125 0.00000 -0.00338 -0.00334 -1.05053 D13 1.04720 0.00477 0.00000 0.02907 0.02904 1.07624 D14 -1.04720 0.00128 0.00000 0.01022 0.01020 -1.03700 D15 1.04720 -0.00128 0.00000 -0.00485 -0.00485 1.04235 D16 3.14159 0.00474 0.00000 0.02760 0.02753 -3.11406 D17 1.04720 -0.00185 0.00000 -0.00605 -0.00602 1.04118 D18 3.14159 -0.00441 0.00000 -0.02112 -0.02107 3.12052 D19 -1.04720 0.00161 0.00000 0.01133 0.01131 -1.03589 D20 0.52360 0.00258 0.00000 0.01788 0.01772 0.54132 D21 -2.61799 0.00143 0.00000 0.00691 0.00681 -2.61118 D22 -1.57080 0.00034 0.00000 0.01445 0.01438 -1.55641 D23 1.57080 -0.00081 0.00000 0.00348 0.00348 1.57427 D24 2.61799 0.00274 0.00000 0.02770 0.02783 2.64583 D25 -0.52360 0.00159 0.00000 0.01674 0.01693 -0.50667 D26 0.00000 0.00084 0.00000 0.00760 0.00765 0.00764 D27 -3.14159 0.00079 0.00000 0.00722 0.00726 -3.13433 D28 3.14159 -0.00031 0.00000 -0.00336 -0.00341 3.13818 D29 0.00000 -0.00036 0.00000 -0.00375 -0.00379 -0.00379 Item Value Threshold Converged? Maximum Force 0.091811 0.000450 NO RMS Force 0.016127 0.000300 NO Maximum Displacement 0.331099 0.001800 NO RMS Displacement 0.105588 0.001200 NO Predicted change in Energy=-2.883431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.207992 -0.631061 -0.728032 2 1 0 -5.850755 -1.569419 -1.103450 3 1 0 -7.244796 -0.388345 -0.848532 4 6 0 -5.379845 0.216369 -0.124769 5 1 0 -5.749942 1.151764 0.243597 6 6 0 -3.894915 -0.100144 0.066822 7 1 0 -3.571706 -0.741082 -0.736602 8 1 0 -3.753641 -0.611397 1.006414 9 6 0 -3.039202 1.185022 0.057704 10 1 0 -1.996786 0.936186 0.182386 11 1 0 -3.166473 1.682614 -0.891631 12 6 0 -3.453647 2.100831 1.219520 13 1 0 -3.779542 1.410713 1.991528 14 6 0 -3.592415 3.331703 1.721848 15 1 0 -3.336964 4.214260 1.164257 16 1 0 -3.971558 3.446314 2.714533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071948 0.000000 3 H 1.071632 1.844795 0.000000 4 C 1.329621 2.090123 2.089870 0.000000 5 H 2.081427 3.038016 2.408168 1.071275 0.000000 6 C 2.502797 2.711756 3.484629 1.530328 2.244916 7 H 2.638594 2.452506 3.691685 2.135513 3.047682 8 H 3.005416 3.125256 3.959639 2.146930 2.770531 9 C 3.735876 4.103664 4.580805 2.539723 2.717310 10 H 4.584690 4.773313 5.509881 3.472401 3.759841 11 H 3.825009 4.222080 4.574216 2.763507 2.871386 12 C 4.340808 4.961155 4.984542 3.011403 2.669481 13 H 4.178782 4.769697 4.828099 2.909663 2.646657 14 C 5.342906 6.091256 5.812529 4.038589 3.404743 15 H 5.941439 6.701686 6.364468 4.670983 4.006115 16 H 5.786008 6.577687 6.173665 4.525202 3.812235 6 7 8 9 10 6 C 0.000000 7 H 1.077383 0.000000 8 H 1.078968 1.757276 0.000000 9 C 1.544014 2.150432 2.153507 0.000000 10 H 2.165694 2.477527 2.482050 1.078933 0.000000 11 H 2.151159 2.462225 3.034770 1.079367 1.754662 12 C 2.523435 3.452075 2.737077 1.536323 2.134125 13 H 2.449591 3.480820 2.249456 2.082958 2.583871 14 C 3.822066 4.757307 4.010720 2.771941 3.264119 15 H 4.486620 5.312606 4.846184 3.238736 3.675040 16 H 4.426468 5.441002 4.407968 3.611298 4.075811 11 12 13 14 15 11 H 0.000000 12 C 2.171252 0.000000 13 H 2.960134 1.085572 0.000000 14 C 3.119486 1.336650 1.948831 0.000000 15 H 3.265727 2.117369 2.956371 1.074742 0.000000 16 H 4.094291 2.076926 2.168704 1.068789 1.842772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685456 -0.677116 -0.105560 2 1 0 3.362342 0.137603 0.059157 3 1 0 3.087550 -1.642615 -0.339068 4 6 0 1.371274 -0.492947 -0.022497 5 1 0 0.706243 -1.315568 -0.191786 6 6 0 0.764013 0.871292 0.312153 7 1 0 1.427937 1.641712 -0.043394 8 1 0 0.653977 0.964351 1.381453 9 6 0 -0.616550 1.052411 -0.355095 10 1 0 -1.018833 2.024281 -0.114819 11 1 0 -0.499250 0.979928 -1.425619 12 6 0 -1.595447 -0.011327 0.165010 13 1 0 -1.261407 -0.198031 1.180896 14 6 0 -2.655675 -0.798798 -0.041004 15 1 0 -3.190745 -0.813376 -0.972969 16 1 0 -2.986237 -1.439375 0.748108 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8086171 1.7293386 1.5019170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7094151706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005853 0.000454 -0.002474 Ang= 0.73 deg. 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 canonical form, NReq=4722603. 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) = -231.664970425 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011507629 0.017037645 0.010149565 2 1 -0.003121794 -0.002127808 -0.002201063 3 1 -0.001550570 -0.003232380 -0.001506976 4 6 -0.003537398 -0.020898578 -0.011509745 5 1 0.001958060 0.002072050 0.002472006 6 6 -0.010373062 0.015313981 -0.000014861 7 1 0.002269426 -0.004412246 -0.001078393 8 1 0.001608400 -0.002987320 0.003493408 9 6 -0.002905994 0.031493651 -0.006938024 10 1 0.004429025 -0.001327277 -0.000059278 11 1 0.003171300 0.001234856 -0.004556692 12 6 -0.020649121 -0.024741868 0.053871348 13 1 0.001581177 -0.003940970 0.001049683 14 6 0.016848108 -0.009073004 -0.047058878 15 1 -0.001487647 0.003183022 0.002804410 16 1 0.000252460 0.002406245 0.001083493 ------------------------------------------------------------------- Cartesian Forces: Max 0.053871348 RMS 0.013857508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064228911 RMS 0.010377008 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= -3.23D-02 DEPred=-2.88D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2356D-01 Trust test= 1.12D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01232 0.01233 Eigenvalues --- 0.02680 0.02681 0.02681 0.02681 0.04155 Eigenvalues --- 0.04297 0.05375 0.05398 0.08765 0.08960 Eigenvalues --- 0.11549 0.12590 0.13135 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.16780 0.21964 Eigenvalues --- 0.22002 0.22749 0.28470 0.28519 0.29006 Eigenvalues --- 0.37161 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39087 Eigenvalues --- 0.53163 0.56918 RFO step: Lambda=-1.13766564D-02 EMin= 2.36700144D-03 Quartic linear search produced a step of 1.53888. Iteration 1 RMS(Cart)= 0.13548825 RMS(Int)= 0.03221311 Iteration 2 RMS(Cart)= 0.09942455 RMS(Int)= 0.00519750 Iteration 3 RMS(Cart)= 0.00852047 RMS(Int)= 0.00010382 Iteration 4 RMS(Cart)= 0.00002183 RMS(Int)= 0.00010284 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 0.00159 0.00567 0.00185 0.00751 2.03320 R2 2.02509 0.00094 0.00475 -0.00106 0.00369 2.02878 R3 2.51262 -0.01462 -0.07439 0.04065 -0.03373 2.47889 R4 2.02442 0.00198 0.00371 0.00737 0.01108 2.03550 R5 2.89190 -0.00625 -0.02813 -0.00835 -0.03648 2.85542 R6 2.03596 0.00411 0.02147 -0.00564 0.01583 2.05178 R7 2.03895 0.00467 0.02608 -0.00898 0.01710 2.05605 R8 2.91776 0.00005 0.01167 -0.01813 -0.00646 2.91130 R9 2.03889 0.00458 0.02598 -0.00941 0.01656 2.05545 R10 2.03971 0.00420 0.02724 -0.01379 0.01345 2.05316 R11 2.90323 -0.00936 -0.01069 -0.06237 -0.07306 2.83017 R12 2.05143 0.00278 0.04528 -0.05053 -0.00524 2.04619 R13 2.52590 -0.02105 -0.05394 -0.01825 -0.07219 2.45371 R14 2.03097 0.00081 0.01379 -0.01565 -0.00186 2.02911 R15 2.01972 0.00117 -0.00352 0.01305 0.00953 2.02924 A1 2.07295 -0.00527 -0.03300 -0.01739 -0.05039 2.02256 A2 2.10511 0.00294 0.01649 0.01316 0.02964 2.13475 A3 2.10513 0.00233 0.01652 0.00423 0.02075 2.12588 A4 2.09133 -0.00080 -0.00472 0.00805 0.00331 2.09464 A5 2.12863 0.00785 0.05268 -0.00304 0.04963 2.17827 A6 2.06323 -0.00705 -0.04797 -0.00502 -0.05299 2.01023 A7 1.89734 -0.00054 -0.02045 0.04076 0.02030 1.91765 A8 1.91142 -0.00020 0.00121 -0.00323 -0.00216 1.90926 A9 1.94430 0.00293 0.05181 -0.04875 0.00292 1.94722 A10 1.90522 -0.00086 -0.00833 -0.01578 -0.02423 1.88099 A11 1.90128 -0.00075 -0.01439 0.02035 0.00587 1.90716 A12 1.90390 -0.00065 -0.01037 0.00707 -0.00361 1.90029 A13 1.92070 0.00000 0.01549 -0.03310 -0.01755 1.90315 A14 1.90029 -0.00024 -0.01592 0.02972 0.01347 1.91376 A15 1.92005 0.00085 0.01449 -0.01071 0.00364 1.92369 A16 1.89851 -0.00111 -0.01865 0.00577 -0.01263 1.88588 A17 1.88675 -0.00102 -0.03675 0.05359 0.01698 1.90373 A18 1.93747 0.00149 0.04130 -0.04579 -0.00450 1.93297 A19 1.81298 0.02931 0.13312 0.09007 0.22317 2.03616 A20 2.60830 -0.06423 -0.34152 -0.12546 -0.46700 2.14130 A21 1.86187 0.03491 0.20835 0.03550 0.24384 2.10571 A22 2.13713 0.00439 0.06577 -0.05513 0.01064 2.14777 A23 2.07673 0.00015 -0.02718 0.05155 0.02437 2.10110 A24 2.06932 -0.00453 -0.03859 0.00358 -0.03501 2.03431 D1 3.13908 -0.00027 -0.00388 -0.00154 -0.00533 3.13374 D2 -0.00335 -0.00041 -0.00516 -0.00994 -0.01518 -0.01853 D3 -0.00178 -0.00026 -0.00275 -0.00476 -0.00742 -0.00921 D4 3.13898 -0.00040 -0.00403 -0.01315 -0.01727 3.12170 D5 0.51219 -0.00124 -0.01756 -0.03408 -0.05172 0.46047 D6 -1.56806 0.00024 0.00421 -0.03732 -0.03307 -1.60113 D7 2.60740 -0.00071 -0.01631 -0.01254 -0.02899 2.57841 D8 -2.63023 -0.00138 -0.01883 -0.04233 -0.06112 -2.69135 D9 1.57271 0.00011 0.00294 -0.04558 -0.04247 1.53024 D10 -0.53502 -0.00084 -0.01757 -0.02080 -0.03839 -0.57340 D11 -3.12988 0.00081 0.01802 -0.01590 0.00213 -3.12775 D12 -1.05053 -0.00069 -0.00513 -0.01048 -0.01559 -1.06612 D13 1.07624 0.00154 0.04470 -0.05477 -0.01009 1.06615 D14 -1.03700 0.00148 0.01570 0.01760 0.03327 -1.00373 D15 1.04235 -0.00002 -0.00746 0.02303 0.01555 1.05790 D16 -3.11406 0.00221 0.04237 -0.02126 0.02105 -3.09301 D17 1.04118 -0.00038 -0.00927 0.01460 0.00537 1.04655 D18 3.12052 -0.00188 -0.03242 0.02002 -0.01235 3.10817 D19 -1.03589 0.00034 0.01740 -0.02426 -0.00685 -1.04274 D20 0.54132 0.00102 0.02727 0.01969 0.04673 0.58805 D21 -2.61118 0.00042 0.01048 0.04114 0.05150 -2.55968 D22 -1.55641 0.00114 0.02213 0.03353 0.05553 -1.50088 D23 1.57427 0.00054 0.00535 0.05497 0.06031 1.63458 D24 2.64583 0.00226 0.04283 0.02009 0.06311 2.70894 D25 -0.50667 0.00166 0.02605 0.04153 0.06789 -0.43878 D26 0.00764 0.00076 0.01177 0.00567 0.01753 0.02517 D27 -3.13433 0.00079 0.01117 0.00976 0.02101 -3.11332 D28 3.13818 0.00011 -0.00524 0.02754 0.02221 -3.12279 D29 -0.00379 0.00014 -0.00584 0.03162 0.02569 0.02190 Item Value Threshold Converged? Maximum Force 0.064229 0.000450 NO RMS Force 0.010377 0.000300 NO Maximum Displacement 0.799228 0.001800 NO RMS Displacement 0.231677 0.001200 NO Predicted change in Energy=-2.886243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.190953 -0.574972 -0.777355 2 1 0 -5.857992 -1.420749 -1.353036 3 1 0 -7.243968 -0.368920 -0.813195 4 6 0 -5.365973 0.161743 -0.072089 5 1 0 -5.738554 1.004906 0.485122 6 6 0 -3.879233 -0.080728 0.046272 7 1 0 -3.519053 -0.602564 -0.835106 8 1 0 -3.683971 -0.713287 0.909708 9 6 0 -3.101387 1.239070 0.209126 10 1 0 -2.038387 1.018551 0.276137 11 1 0 -3.260657 1.867043 -0.663074 12 6 0 -3.534542 1.944570 1.457177 13 1 0 -3.814137 1.319954 2.296303 14 6 0 -3.573968 3.238853 1.553345 15 1 0 -3.321537 3.894486 0.741323 16 1 0 -3.865866 3.706375 2.474935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075923 0.000000 3 H 1.073584 1.821730 0.000000 4 C 1.311771 2.094562 2.087512 0.000000 5 H 2.072325 3.045799 2.416464 1.077138 0.000000 6 C 2.503336 2.769334 3.484707 1.511026 2.197332 7 H 2.672667 2.531465 3.732300 2.139503 3.041899 8 H 3.024943 3.216657 3.969958 2.135120 2.711784 9 C 3.716089 4.136890 4.559797 2.523502 2.661889 10 H 4.570882 4.815991 5.496343 3.453724 3.706089 11 H 3.816168 4.246384 4.570430 2.773025 2.863845 12 C 4.289260 4.961965 4.926121 2.978467 2.585638 13 H 4.322890 5.000647 4.927983 3.059237 2.661393 14 C 5.179386 5.947748 5.664401 3.914323 3.288928 15 H 5.524128 6.250734 5.998218 4.332982 3.775882 16 H 5.857761 6.701442 6.231485 4.615417 3.842427 6 7 8 9 10 6 C 0.000000 7 H 1.085758 0.000000 8 H 1.088017 1.756085 0.000000 9 C 1.540595 2.157888 2.154511 0.000000 10 H 2.156378 2.460741 2.471563 1.087698 0.000000 11 H 2.163243 2.489040 3.051383 1.086484 1.759544 12 C 2.492248 3.426762 2.717767 1.497660 2.119162 13 H 2.651186 3.686309 2.464479 2.207004 2.706511 14 C 3.658425 4.523737 4.005719 2.455482 2.986471 15 H 4.073874 4.769445 4.625072 2.717155 3.183374 16 H 4.498970 5.444595 4.692168 3.435974 3.924129 11 12 13 14 15 11 H 0.000000 12 C 2.139273 0.000000 13 H 3.059993 1.082798 0.000000 14 C 2.625364 1.298449 2.071677 0.000000 15 H 2.467096 2.088059 3.047759 1.073757 0.000000 16 H 3.687346 2.061447 2.393657 1.073830 1.826770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662780 -0.628764 -0.137701 2 1 0 3.358545 0.187708 -0.220725 3 1 0 3.082175 -1.612923 -0.227824 4 6 0 1.380307 -0.439504 0.062767 5 1 0 0.715516 -1.284112 0.132882 6 6 0 0.722663 0.911321 0.223931 7 1 0 1.307446 1.669889 -0.287415 8 1 0 0.689242 1.173229 1.279425 9 6 0 -0.712685 0.912775 -0.335718 10 1 0 -1.140877 1.904942 -0.211845 11 1 0 -0.690882 0.685688 -1.397982 12 6 0 -1.556893 -0.080254 0.401975 13 1 0 -1.336089 -0.220205 1.452742 14 6 0 -2.515191 -0.746152 -0.167425 15 1 0 -2.756364 -0.650263 -1.209344 16 1 0 -3.114602 -1.430479 0.403113 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2727318 1.7912302 1.5844261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9221325512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.015848 0.000924 -0.010688 Ang= 2.19 deg. 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 canonical form, NReq=4722796. 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) = -231.688100971 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004408848 -0.003208920 -0.004168509 2 1 0.000415305 0.000641300 0.000480159 3 1 0.000003466 0.000377009 -0.000012459 4 6 0.001857437 0.002674383 0.002730284 5 1 -0.000868024 -0.001670553 -0.000437801 6 6 0.001243866 -0.002864384 -0.006189363 7 1 -0.001064022 -0.001867717 0.001687612 8 1 0.000532641 0.000651088 -0.000323297 9 6 0.001117578 -0.009694986 -0.002379384 10 1 -0.000557891 -0.000676704 -0.001172811 11 1 0.000974178 -0.000283025 0.002150735 12 6 0.002358195 -0.013989654 -0.000917150 13 1 0.003483825 0.002830509 -0.002976481 14 6 -0.005224150 0.024353936 0.012976416 15 1 0.000201855 -0.000662290 -0.000550037 16 1 -0.000065412 0.003390007 -0.000897914 ------------------------------------------------------------------- Cartesian Forces: Max 0.024353936 RMS 0.005139518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028003072 RMS 0.004765415 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.31D-02 DEPred=-2.89D-02 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 8.4853D-01 1.8770D+00 Trust test= 8.01D-01 RLast= 6.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01262 0.01267 Eigenvalues --- 0.02681 0.02681 0.02681 0.02685 0.04083 Eigenvalues --- 0.04241 0.05339 0.05381 0.08804 0.09014 Eigenvalues --- 0.12479 0.12729 0.14272 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16269 0.17813 0.21996 Eigenvalues --- 0.22645 0.22729 0.28490 0.28537 0.29654 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37248 0.39162 Eigenvalues --- 0.55717 0.57610 RFO step: Lambda=-5.06482493D-03 EMin= 2.35909914D-03 Quartic linear search produced a step of -0.13491. Iteration 1 RMS(Cart)= 0.12604913 RMS(Int)= 0.00886789 Iteration 2 RMS(Cart)= 0.01157826 RMS(Int)= 0.00006972 Iteration 3 RMS(Cart)= 0.00006605 RMS(Int)= 0.00005768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00063 -0.00101 -0.00047 -0.00148 2.03172 R2 2.02878 0.00007 -0.00050 0.00064 0.00015 2.02893 R3 2.47889 0.00573 0.00455 0.00485 0.00940 2.48829 R4 2.03550 -0.00123 -0.00149 -0.00140 -0.00290 2.03260 R5 2.85542 0.00287 0.00492 0.00348 0.00840 2.86382 R6 2.05178 -0.00083 -0.00214 0.00022 -0.00191 2.04987 R7 2.05605 -0.00054 -0.00231 0.00106 -0.00125 2.05480 R8 2.91130 0.00633 0.00087 0.01794 0.01881 2.93011 R9 2.05545 -0.00048 -0.00223 0.00112 -0.00111 2.05434 R10 2.05316 -0.00203 -0.00181 -0.00277 -0.00459 2.04857 R11 2.83017 0.01364 0.00986 0.03070 0.04055 2.87072 R12 2.04619 -0.00484 0.00071 -0.01134 -0.01063 2.03556 R13 2.45371 0.02800 0.00974 0.03532 0.04506 2.49877 R14 2.02911 0.00006 0.00025 -0.00001 0.00024 2.02935 R15 2.02924 0.00072 -0.00129 0.00280 0.00151 2.03076 A1 2.02256 0.00063 0.00680 -0.00484 0.00196 2.02451 A2 2.13475 -0.00067 -0.00400 0.00120 -0.00281 2.13194 A3 2.12588 0.00005 -0.00280 0.00365 0.00084 2.12672 A4 2.09464 -0.00122 -0.00045 -0.00555 -0.00600 2.08864 A5 2.17827 -0.00014 -0.00670 0.00701 0.00031 2.17857 A6 2.01023 0.00136 0.00715 -0.00141 0.00574 2.01597 A7 1.91765 -0.00233 -0.00274 -0.00953 -0.01233 1.90531 A8 1.90926 0.00000 0.00029 0.00544 0.00567 1.91493 A9 1.94722 0.00336 -0.00039 0.01784 0.01740 1.96462 A10 1.88099 -0.00022 0.00327 -0.01734 -0.01408 1.86691 A11 1.90716 0.00059 -0.00079 0.00756 0.00682 1.91398 A12 1.90029 -0.00151 0.00049 -0.00515 -0.00475 1.89554 A13 1.90315 -0.00316 0.00237 -0.01219 -0.01001 1.89313 A14 1.91376 -0.00316 -0.00182 -0.00796 -0.00992 1.90384 A15 1.92369 0.01158 -0.00049 0.05062 0.05001 1.97370 A16 1.88588 0.00123 0.00170 -0.01658 -0.01512 1.87077 A17 1.90373 -0.00295 -0.00229 -0.00460 -0.00703 1.89670 A18 1.93297 -0.00378 0.00061 -0.01078 -0.01030 1.92268 A19 2.03616 -0.00553 -0.03011 0.01072 -0.01943 2.01673 A20 2.14130 0.01111 0.06300 -0.02613 0.03682 2.17812 A21 2.10571 -0.00558 -0.03290 0.01531 -0.01763 2.08808 A22 2.14777 -0.00351 -0.00144 -0.01502 -0.01646 2.13131 A23 2.10110 0.00522 -0.00329 0.02992 0.02663 2.12774 A24 2.03431 -0.00172 0.00472 -0.01489 -0.01017 2.02414 D1 3.13374 -0.00017 0.00072 -0.00812 -0.00739 3.12635 D2 -0.01853 0.00006 0.00205 -0.00229 -0.00024 -0.01877 D3 -0.00921 0.00009 0.00100 -0.00171 -0.00071 -0.00992 D4 3.12170 0.00032 0.00233 0.00411 0.00644 3.12814 D5 0.46047 -0.00172 0.00698 -0.13239 -0.12536 0.33510 D6 -1.60113 -0.00007 0.00446 -0.10888 -0.10440 -1.70553 D7 2.57841 -0.00034 0.00391 -0.11751 -0.11368 2.46473 D8 -2.69135 -0.00152 0.00825 -0.12684 -0.11854 -2.80989 D9 1.53024 0.00014 0.00573 -0.10334 -0.09758 1.43266 D10 -0.57340 -0.00013 0.00518 -0.11196 -0.10686 -0.68026 D11 -3.12775 0.00224 -0.00029 0.08965 0.08930 -3.03845 D12 -1.06612 0.00002 0.00210 0.05776 0.05986 -1.00627 D13 1.06615 0.00077 0.00136 0.07211 0.07344 1.13959 D14 -1.00373 0.00190 -0.00449 0.09447 0.08999 -0.91374 D15 1.05790 -0.00031 -0.00210 0.06258 0.06054 1.11844 D16 -3.09301 0.00044 -0.00284 0.07693 0.07413 -3.01888 D17 1.04655 0.00110 -0.00072 0.07497 0.07421 1.12076 D18 3.10817 -0.00112 0.00167 0.04308 0.04477 -3.13025 D19 -1.04274 -0.00036 0.00092 0.05743 0.05835 -0.98438 D20 0.58805 0.00124 -0.00630 0.19926 0.19298 0.78103 D21 -2.55968 0.00093 -0.00695 0.18145 0.17453 -2.38515 D22 -1.50088 -0.00010 -0.00749 0.18629 0.17879 -1.32209 D23 1.63458 -0.00041 -0.00814 0.16848 0.16034 1.79492 D24 2.70894 0.00251 -0.00851 0.21601 0.20747 2.91641 D25 -0.43878 0.00220 -0.00916 0.19820 0.18902 -0.24977 D26 0.02517 0.00014 -0.00236 0.01526 0.01290 0.03807 D27 -3.11332 -0.00011 -0.00283 0.00938 0.00654 -3.10678 D28 -3.12279 -0.00018 -0.00300 -0.00326 -0.00625 -3.12904 D29 0.02190 -0.00043 -0.00347 -0.00914 -0.01261 0.00929 Item Value Threshold Converged? Maximum Force 0.028003 0.000450 NO RMS Force 0.004765 0.000300 NO Maximum Displacement 0.613174 0.001800 NO RMS Displacement 0.125882 0.001200 NO Predicted change in Energy=-3.622913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.193640 -0.549758 -0.864269 2 1 0 -5.830188 -1.346515 -1.487973 3 1 0 -7.244703 -0.341312 -0.931828 4 6 0 -5.399111 0.135273 -0.068481 5 1 0 -5.802913 0.933972 0.528134 6 6 0 -3.912552 -0.111817 0.091936 7 1 0 -3.551144 -0.675722 -0.761333 8 1 0 -3.735244 -0.722477 0.973978 9 6 0 -3.102302 1.203014 0.229464 10 1 0 -2.043591 0.956200 0.234351 11 1 0 -3.282638 1.823150 -0.641219 12 6 0 -3.427952 1.973474 1.497561 13 1 0 -3.489659 1.383521 2.396698 14 6 0 -3.605978 3.282206 1.560665 15 1 0 -3.564422 3.906749 0.688057 16 1 0 -3.804141 3.784371 2.489854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075139 0.000000 3 H 1.073661 1.822246 0.000000 4 C 1.316747 2.096778 2.092537 0.000000 5 H 2.071934 3.044019 2.415905 1.075605 0.000000 6 C 2.511869 2.774513 3.493422 1.515469 2.203953 7 H 2.647498 2.484353 3.712584 2.133715 3.053573 8 H 3.074524 3.292327 4.011694 2.142641 2.686608 9 C 3.718176 4.109872 4.570890 2.550328 2.730364 10 H 4.549481 4.754704 5.485898 3.467729 3.770850 11 H 3.762231 4.153767 4.524082 2.767023 2.917158 12 C 4.426508 5.070155 5.082102 3.117200 2.767814 13 H 4.656500 5.293566 5.306081 3.358756 3.007453 14 C 5.221135 5.972132 5.708128 3.971477 3.377402 15 H 5.402126 6.120914 5.849318 4.261745 3.724758 16 H 5.978673 6.801026 6.369195 4.733384 3.996024 6 7 8 9 10 6 C 0.000000 7 H 1.084746 0.000000 8 H 1.087356 1.745676 0.000000 9 C 1.550548 2.170896 2.159267 0.000000 10 H 2.157303 2.434599 2.495335 1.087111 0.000000 11 H 2.162962 2.516125 3.048595 1.084057 1.747415 12 C 2.561065 3.483678 2.763461 1.519119 2.132369 13 H 2.779712 3.770600 2.553365 2.208966 2.636183 14 C 3.710868 4.589104 4.049494 2.519688 3.100076 15 H 4.077429 4.806241 4.641193 2.781016 3.350301 16 H 4.576247 5.525093 4.755450 3.502191 4.023106 11 12 13 14 15 11 H 0.000000 12 C 2.148974 0.000000 13 H 3.076536 1.077172 0.000000 14 C 2.661144 1.322292 2.077856 0.000000 15 H 2.487522 2.100351 3.048233 1.073884 0.000000 16 H 3.731216 2.098931 2.423150 1.074630 1.821789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688996 -0.641693 -0.129809 2 1 0 3.359318 0.172556 -0.338591 3 1 0 3.119463 -1.624857 -0.158711 4 6 0 1.414666 -0.448722 0.139761 5 1 0 0.776584 -1.293692 0.328983 6 6 0 0.741556 0.907004 0.214429 7 1 0 1.352940 1.637248 -0.304827 8 1 0 0.676369 1.227612 1.251397 9 6 0 -0.685920 0.896687 -0.390885 10 1 0 -1.063807 1.915972 -0.399252 11 1 0 -0.631211 0.566858 -1.422097 12 6 0 -1.656466 0.024526 0.386997 13 1 0 -1.619737 0.130007 1.458363 14 6 0 -2.529500 -0.805134 -0.158835 15 1 0 -2.592795 -0.949568 -1.221078 16 1 0 -3.217117 -1.378147 0.435864 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0235292 1.7360141 1.5391705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5494080778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.035096 0.006170 0.001417 Ang= 4.09 deg. 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 canonical form, NReq=4722727. 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) = -231.691011539 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845653 0.000541243 -0.000909707 2 1 0.000326280 -0.000030624 0.000384165 3 1 0.000230742 0.000365581 0.000305829 4 6 0.001046259 0.000479129 0.000774960 5 1 -0.000111368 -0.000460924 0.000955811 6 6 -0.001753597 0.000296498 0.000036494 7 1 0.000958569 0.000434300 0.000330106 8 1 -0.000817394 0.000597680 0.000907253 9 6 -0.001082182 0.000957705 -0.000168626 10 1 -0.000123489 -0.000782552 0.000767568 11 1 0.000060539 0.001138837 0.000474606 12 6 -0.000409248 0.004972777 -0.003193795 13 1 0.001084149 0.000105085 0.000031856 14 6 -0.000796711 -0.007071109 0.000560578 15 1 0.000544777 -0.000415524 -0.000811068 16 1 -0.000002979 -0.001128102 -0.000446029 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071109 RMS 0.001488533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008525314 RMS 0.001498814 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.91D-03 DEPred=-3.62D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 1.4270D+00 1.7382D+00 Trust test= 8.03D-01 RLast= 5.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00253 0.01260 0.01269 Eigenvalues --- 0.02681 0.02681 0.02683 0.02685 0.03910 Eigenvalues --- 0.03965 0.05304 0.05421 0.09221 0.09259 Eigenvalues --- 0.12682 0.13038 0.14329 0.15953 0.16000 Eigenvalues --- 0.16000 0.16035 0.16313 0.17801 0.21992 Eigenvalues --- 0.22566 0.23633 0.28482 0.28542 0.32743 Eigenvalues --- 0.37138 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37290 0.39081 Eigenvalues --- 0.56834 0.65210 RFO step: Lambda=-1.66893377D-03 EMin= 2.06696532D-03 Quartic linear search produced a step of 0.01895. Iteration 1 RMS(Cart)= 0.13291156 RMS(Int)= 0.00731770 Iteration 2 RMS(Cart)= 0.01047415 RMS(Int)= 0.00004278 Iteration 3 RMS(Cart)= 0.00004502 RMS(Int)= 0.00001487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 -0.00009 -0.00003 -0.00041 -0.00044 2.03128 R2 2.02893 -0.00017 0.00000 -0.00041 -0.00041 2.02851 R3 2.48829 -0.00117 0.00018 -0.00137 -0.00119 2.48710 R4 2.03260 0.00023 -0.00005 0.00018 0.00012 2.03272 R5 2.86382 -0.00231 0.00016 -0.00642 -0.00626 2.85756 R6 2.04987 -0.00017 -0.00004 -0.00059 -0.00063 2.04925 R7 2.05480 0.00027 -0.00002 0.00058 0.00056 2.05536 R8 2.93011 -0.00251 0.00036 -0.00597 -0.00561 2.92450 R9 2.05434 0.00006 -0.00002 0.00009 0.00007 2.05441 R10 2.04857 0.00026 -0.00009 0.00027 0.00018 2.04875 R11 2.87072 -0.00510 0.00077 -0.01150 -0.01073 2.85998 R12 2.03556 -0.00009 -0.00020 -0.00087 -0.00107 2.03449 R13 2.49877 -0.00853 0.00085 -0.00967 -0.00881 2.48996 R14 2.02935 0.00044 0.00000 0.00126 0.00127 2.03061 R15 2.03076 -0.00091 0.00003 -0.00225 -0.00222 2.02854 A1 2.02451 0.00063 0.00004 0.00423 0.00427 2.02878 A2 2.13194 -0.00025 -0.00005 -0.00198 -0.00204 2.12991 A3 2.12672 -0.00038 0.00002 -0.00223 -0.00222 2.12450 A4 2.08864 0.00063 -0.00011 0.00217 0.00205 2.09069 A5 2.17857 -0.00089 0.00001 -0.00383 -0.00382 2.17475 A6 2.01597 0.00026 0.00011 0.00167 0.00178 2.01774 A7 1.90531 0.00168 -0.00023 0.00907 0.00881 1.91412 A8 1.91493 -0.00015 0.00011 -0.00377 -0.00367 1.91127 A9 1.96462 -0.00198 0.00033 -0.00803 -0.00771 1.95691 A10 1.86691 0.00012 -0.00027 0.00608 0.00582 1.87273 A11 1.91398 -0.00067 0.00013 -0.00622 -0.00607 1.90791 A12 1.89554 0.00109 -0.00009 0.00351 0.00340 1.89894 A13 1.89313 0.00092 -0.00019 0.00384 0.00363 1.89676 A14 1.90384 0.00153 -0.00019 0.00548 0.00523 1.90907 A15 1.97370 -0.00356 0.00095 -0.01229 -0.01136 1.96234 A16 1.87077 -0.00013 -0.00029 0.00715 0.00684 1.87761 A17 1.89670 0.00102 -0.00013 0.00149 0.00136 1.89806 A18 1.92268 0.00040 -0.00020 -0.00453 -0.00473 1.91795 A19 2.01673 -0.00005 -0.00037 -0.00392 -0.00431 2.01241 A20 2.17812 -0.00014 0.00070 0.00613 0.00680 2.18492 A21 2.08808 0.00020 -0.00033 -0.00192 -0.00228 2.08580 A22 2.13131 -0.00069 -0.00031 -0.00528 -0.00559 2.12572 A23 2.12774 -0.00044 0.00050 -0.00026 0.00025 2.12798 A24 2.02414 0.00113 -0.00019 0.00555 0.00535 2.02949 D1 3.12635 0.00019 -0.00014 0.00466 0.00452 3.13087 D2 -0.01877 0.00023 0.00000 0.00887 0.00887 -0.00990 D3 -0.00992 0.00003 -0.00001 0.00017 0.00016 -0.00976 D4 3.12814 0.00007 0.00012 0.00439 0.00451 3.13266 D5 0.33510 0.00008 -0.00238 -0.14027 -0.14263 0.19247 D6 -1.70553 -0.00095 -0.00198 -0.15070 -0.15267 -1.85820 D7 2.46473 -0.00091 -0.00215 -0.14715 -0.14933 2.31540 D8 -2.80989 0.00012 -0.00225 -0.13621 -0.13844 -2.94833 D9 1.43266 -0.00091 -0.00185 -0.14664 -0.14848 1.28418 D10 -0.68026 -0.00087 -0.00203 -0.14309 -0.14514 -0.82541 D11 -3.03845 -0.00081 0.00169 0.01516 0.01683 -3.02162 D12 -1.00627 0.00037 0.00113 0.02878 0.02992 -0.97635 D13 1.13959 -0.00046 0.00139 0.01850 0.01987 1.15947 D14 -0.91374 -0.00048 0.00171 0.01689 0.01859 -0.89514 D15 1.11844 0.00070 0.00115 0.03051 0.03169 1.15013 D16 -3.01888 -0.00012 0.00141 0.02023 0.02164 -2.99724 D17 1.12076 -0.00008 0.00141 0.02272 0.02411 1.14487 D18 -3.13025 0.00110 0.00085 0.03634 0.03720 -3.09304 D19 -0.98438 0.00027 0.00111 0.02605 0.02715 -0.95723 D20 0.78103 0.00052 0.00366 0.17858 0.18222 0.96325 D21 -2.38515 0.00077 0.00331 0.19260 0.19589 -2.18925 D22 -1.32209 0.00094 0.00339 0.18060 0.18399 -1.13810 D23 1.79492 0.00120 0.00304 0.19463 0.19766 1.99258 D24 2.91641 0.00028 0.00393 0.17367 0.17763 3.09404 D25 -0.24977 0.00053 0.00358 0.18770 0.19130 -0.05846 D26 0.03807 -0.00045 0.00024 -0.01789 -0.01764 0.02042 D27 -3.10678 -0.00031 0.00012 -0.01431 -0.01419 -3.12097 D28 -3.12904 -0.00019 -0.00012 -0.00334 -0.00346 -3.13250 D29 0.00929 -0.00005 -0.00024 0.00024 0.00000 0.00929 Item Value Threshold Converged? Maximum Force 0.008525 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.546277 0.001800 NO RMS Displacement 0.132883 0.001200 NO Predicted change in Energy=-1.108005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.168782 -0.432399 -0.895750 2 1 0 -5.799986 -1.169443 -1.585808 3 1 0 -7.213953 -0.197828 -0.965573 4 6 0 -5.385651 0.152311 -0.014285 5 1 0 -5.790980 0.892501 0.652718 6 6 0 -3.910095 -0.135778 0.148072 7 1 0 -3.562075 -0.738119 -0.683807 8 1 0 -3.750641 -0.714235 1.055236 9 6 0 -3.068628 1.160532 0.228762 10 1 0 -2.015019 0.892683 0.221209 11 1 0 -3.258381 1.767867 -0.649033 12 6 0 -3.358350 1.960180 1.480609 13 1 0 -3.241992 1.423518 2.406640 14 6 0 -3.718621 3.227350 1.505732 15 1 0 -3.853499 3.795586 0.603743 16 1 0 -3.893525 3.749602 2.427128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074907 0.000000 3 H 1.073443 1.824289 0.000000 4 C 1.316115 2.094848 2.090510 0.000000 5 H 2.072642 3.043467 2.415064 1.075670 0.000000 6 C 2.505836 2.765228 3.487052 1.512157 2.202215 7 H 2.633117 2.451099 3.702366 2.136949 3.068099 8 H 3.119806 3.373743 4.042880 2.137297 2.628042 9 C 3.662364 4.022656 4.522754 2.538539 2.768172 10 H 4.500798 4.673718 5.443030 3.459012 3.800536 11 H 3.656839 3.995634 4.428397 2.745579 2.979073 12 C 4.389766 5.015878 5.050394 3.100492 2.782630 13 H 4.787098 5.404296 5.456836 3.474496 3.139357 14 C 5.016390 5.763808 5.482385 3.813831 3.236329 15 H 5.048254 5.764934 5.450024 4.000363 3.490578 16 H 5.805811 6.628367 6.173967 4.596460 3.861592 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.087652 1.749399 0.000000 9 C 1.547578 2.163596 2.159387 0.000000 10 H 2.157405 2.423211 2.508021 1.087148 0.000000 11 H 2.164248 2.524560 3.050850 1.084152 1.751917 12 C 2.544232 3.465115 2.736299 1.513439 2.128421 13 H 2.824694 3.784969 2.579730 2.200538 2.561905 14 C 3.631878 4.532498 3.967375 2.514932 3.162741 15 H 3.958089 4.721991 4.533533 2.774914 3.457338 16 H 4.504503 5.470596 4.672082 3.495218 4.069010 11 12 13 14 15 11 H 0.000000 12 C 2.140643 0.000000 13 H 3.075058 1.076605 0.000000 14 C 2.642901 1.317629 2.071864 0.000000 15 H 2.456677 2.093510 3.041560 1.074555 0.000000 16 H 3.713953 2.093882 2.415695 1.073456 1.824404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.617526 -0.663818 -0.143359 2 1 0 3.269518 0.122809 -0.477349 3 1 0 3.036989 -1.651719 -0.123784 4 6 0 1.374115 -0.432559 0.220793 5 1 0 0.750124 -1.248622 0.539765 6 6 0 0.721321 0.931408 0.229297 7 1 0 1.356636 1.643375 -0.285905 8 1 0 0.614450 1.276525 1.255191 9 6 0 -0.674441 0.913679 -0.438933 10 1 0 -1.038207 1.935519 -0.512469 11 1 0 -0.585857 0.524318 -1.446870 12 6 0 -1.678750 0.094833 0.342957 13 1 0 -1.801274 0.379221 1.374068 14 6 0 -2.393369 -0.898536 -0.145597 15 1 0 -2.294721 -1.218256 -1.166731 16 1 0 -3.106081 -1.433215 0.453126 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4643620 1.8360398 1.5994938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7608147129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.024140 0.005379 -0.003852 Ang= 2.87 deg. 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 canonical form, NReq=4722899. 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) = -231.692241420 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122899 0.000303356 -0.000625848 2 1 -0.000008348 -0.000053861 0.000141945 3 1 -0.000002250 0.000103495 -0.000102993 4 6 0.000873438 -0.000184782 0.000277339 5 1 0.000301596 -0.000536292 0.000460075 6 6 -0.001756706 -0.000514099 -0.000009617 7 1 -0.000196014 -0.000308280 0.000133372 8 1 -0.000042272 0.000529689 0.000329951 9 6 0.000216235 0.003167915 0.000529917 10 1 -0.000220057 -0.000467491 0.000237620 11 1 0.000127582 -0.000084423 -0.000115572 12 6 0.000102557 0.000281996 -0.000802077 13 1 0.000683888 -0.000332948 0.000418623 14 6 -0.000375304 -0.001605640 -0.000904808 15 1 0.000381172 0.000065725 -0.000037354 16 1 -0.000208416 -0.000364361 0.000069429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003167915 RMS 0.000676704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183912 RMS 0.000516973 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 Update second derivatives using D2CorX and points 4 5 DE= -1.23D-03 DEPred=-1.11D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 2.4000D+00 1.7711D+00 Trust test= 1.11D+00 RLast= 5.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00243 0.00264 0.01257 0.01266 Eigenvalues --- 0.02652 0.02681 0.02682 0.02685 0.03989 Eigenvalues --- 0.04031 0.05323 0.05385 0.09132 0.09247 Eigenvalues --- 0.12712 0.13095 0.14397 0.15918 0.16000 Eigenvalues --- 0.16006 0.16042 0.16332 0.17971 0.22000 Eigenvalues --- 0.22668 0.23378 0.28376 0.28690 0.31639 Eigenvalues --- 0.37149 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37342 0.39183 Eigenvalues --- 0.56675 0.62896 RFO step: Lambda=-2.41121556D-04 EMin= 1.67333401D-03 Quartic linear search produced a step of 0.68012. Iteration 1 RMS(Cart)= 0.12163836 RMS(Int)= 0.00560138 Iteration 2 RMS(Cart)= 0.00818029 RMS(Int)= 0.00002966 Iteration 3 RMS(Cart)= 0.00002296 RMS(Int)= 0.00002193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03128 -0.00006 -0.00030 -0.00012 -0.00041 2.03087 R2 2.02851 0.00003 -0.00028 0.00041 0.00013 2.02865 R3 2.48710 0.00017 -0.00081 0.00213 0.00132 2.48842 R4 2.03272 -0.00020 0.00008 -0.00118 -0.00110 2.03162 R5 2.85756 -0.00134 -0.00426 -0.00346 -0.00772 2.84984 R6 2.04925 0.00001 -0.00043 0.00025 -0.00018 2.04907 R7 2.05536 -0.00001 0.00038 -0.00045 -0.00007 2.05530 R8 2.92450 0.00091 -0.00382 0.01051 0.00669 2.93119 R9 2.05441 -0.00010 0.00005 -0.00054 -0.00049 2.05392 R10 2.04875 0.00002 0.00012 -0.00048 -0.00036 2.04839 R11 2.85998 -0.00218 -0.00730 -0.00256 -0.00986 2.85012 R12 2.03449 0.00060 -0.00073 0.00186 0.00113 2.03562 R13 2.48996 -0.00179 -0.00599 0.00404 -0.00195 2.48801 R14 2.03061 0.00002 0.00086 -0.00069 0.00017 2.03079 R15 2.02854 -0.00008 -0.00151 0.00118 -0.00033 2.02821 A1 2.02878 0.00002 0.00290 -0.00220 0.00070 2.02948 A2 2.12991 -0.00006 -0.00138 0.00033 -0.00105 2.12885 A3 2.12450 0.00004 -0.00151 0.00186 0.00035 2.12485 A4 2.09069 0.00038 0.00140 0.00215 0.00352 2.09421 A5 2.17475 0.00005 -0.00260 0.00276 0.00014 2.17489 A6 2.01774 -0.00043 0.00121 -0.00492 -0.00373 2.01401 A7 1.91412 0.00002 0.00599 -0.00673 -0.00075 1.91337 A8 1.91127 0.00013 -0.00249 0.00247 -0.00003 1.91123 A9 1.95691 -0.00041 -0.00524 0.00209 -0.00316 1.95374 A10 1.87273 0.00004 0.00396 -0.00133 0.00263 1.87535 A11 1.90791 0.00022 -0.00413 0.00707 0.00295 1.91087 A12 1.89894 0.00001 0.00231 -0.00368 -0.00138 1.89756 A13 1.89676 0.00024 0.00247 -0.00469 -0.00225 1.89451 A14 1.90907 0.00021 0.00356 -0.00376 -0.00023 1.90884 A15 1.96234 -0.00142 -0.00773 -0.00009 -0.00784 1.95450 A16 1.87761 -0.00007 0.00465 -0.00063 0.00399 1.88159 A17 1.89806 0.00043 0.00093 0.00094 0.00185 1.89990 A18 1.91795 0.00065 -0.00321 0.00810 0.00488 1.92282 A19 2.01241 0.00019 -0.00293 0.00246 -0.00056 2.01185 A20 2.18492 -0.00086 0.00463 -0.00849 -0.00395 2.18098 A21 2.08580 0.00067 -0.00155 0.00614 0.00451 2.09031 A22 2.12572 0.00012 -0.00380 0.00217 -0.00164 2.12408 A23 2.12798 -0.00035 0.00017 -0.00037 -0.00020 2.12778 A24 2.02949 0.00024 0.00364 -0.00180 0.00183 2.03132 D1 3.13087 0.00007 0.00307 -0.00232 0.00074 3.13160 D2 -0.00990 0.00016 0.00603 0.00767 0.01372 0.00381 D3 -0.00976 0.00008 0.00011 0.00161 0.00170 -0.00806 D4 3.13266 0.00017 0.00307 0.01160 0.01468 -3.13585 D5 0.19247 -0.00038 -0.09701 -0.09438 -0.19137 0.00110 D6 -1.85820 -0.00052 -0.10383 -0.09028 -0.19409 -2.05229 D7 2.31540 -0.00036 -0.10156 -0.08869 -0.19026 2.12514 D8 -2.94833 -0.00029 -0.09416 -0.08477 -0.17893 -3.12726 D9 1.28418 -0.00044 -0.10098 -0.08066 -0.18165 1.10253 D10 -0.82541 -0.00027 -0.09871 -0.07908 -0.17782 -1.00322 D11 -3.02162 -0.00009 0.01144 0.00650 0.01794 -3.00368 D12 -0.97635 0.00009 0.02035 0.00096 0.02131 -0.95504 D13 1.15947 0.00011 0.01352 0.00856 0.02207 1.18153 D14 -0.89514 -0.00018 0.01265 0.00428 0.01693 -0.87821 D15 1.15013 0.00000 0.02155 -0.00126 0.02031 1.17043 D16 -2.99724 0.00002 0.01472 0.00634 0.02106 -2.97618 D17 1.14487 0.00000 0.01640 0.00456 0.02095 1.16582 D18 -3.09304 0.00018 0.02530 -0.00098 0.02433 -3.06872 D19 -0.95723 0.00020 0.01847 0.00662 0.02508 -0.93215 D20 0.96325 0.00019 0.12393 -0.00359 0.12035 1.08359 D21 -2.18925 0.00037 0.13323 0.00890 0.14211 -2.04715 D22 -1.13810 0.00050 0.12513 0.00172 0.12687 -1.01123 D23 1.99258 0.00068 0.13443 0.01421 0.14863 2.14121 D24 3.09404 -0.00004 0.12081 -0.00269 0.11814 -3.07101 D25 -0.05846 0.00014 0.13011 0.00980 0.13990 0.08144 D26 0.02042 -0.00042 -0.01200 -0.01998 -0.03200 -0.01158 D27 -3.12097 -0.00035 -0.00965 -0.01834 -0.02801 3.13421 D28 -3.13250 -0.00024 -0.00235 -0.00703 -0.00937 3.14132 D29 0.00929 -0.00016 0.00000 -0.00539 -0.00537 0.00392 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.398334 0.001800 NO RMS Displacement 0.121829 0.001200 NO Predicted change in Energy=-4.771307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.136219 -0.318154 -0.927240 2 1 0 -5.745848 -0.958654 -1.696866 3 1 0 -7.178077 -0.069501 -0.998903 4 6 0 -5.380334 0.139261 0.049188 5 1 0 -5.802099 0.785660 0.797587 6 6 0 -3.911323 -0.162268 0.208454 7 1 0 -3.581986 -0.806180 -0.599423 8 1 0 -3.749804 -0.699492 1.140233 9 6 0 -3.052788 1.129504 0.223266 10 1 0 -2.003424 0.847509 0.198055 11 1 0 -3.261523 1.710108 -0.667969 12 6 0 -3.304671 1.960750 1.456275 13 1 0 -3.057306 1.484573 2.390318 14 6 0 -3.800581 3.180381 1.455563 15 1 0 -4.057965 3.684799 0.542228 16 1 0 -3.966229 3.726033 2.364827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074688 0.000000 3 H 1.073513 1.824561 0.000000 4 C 1.316815 2.094689 2.091400 0.000000 5 H 2.074866 3.044353 2.419089 1.075090 0.000000 6 C 2.502852 2.762238 3.483963 1.508072 2.195605 7 H 2.621020 2.431035 3.692445 2.132747 3.068304 8 H 3.180384 3.478576 4.089724 2.133662 2.556364 9 C 3.595403 3.911506 4.466466 2.535420 2.829626 10 H 4.439038 4.567131 5.389865 3.453592 3.846192 11 H 3.527739 3.788507 4.314617 2.733356 3.075221 12 C 4.346517 4.942121 5.015286 3.099370 2.837579 13 H 4.871932 5.468335 5.557222 3.561912 3.249486 14 C 4.834533 5.554591 5.290899 3.704312 3.189623 15 H 4.743639 5.424402 5.119077 3.816096 3.392965 16 H 5.648187 6.450634 6.003060 4.497423 3.804268 6 7 8 9 10 6 C 0.000000 7 H 1.084320 0.000000 8 H 1.087617 1.750985 0.000000 9 C 1.551121 2.168810 2.161454 0.000000 10 H 2.158665 2.421263 2.516099 1.086886 0.000000 11 H 2.167060 2.537538 3.051915 1.083961 1.754106 12 C 2.536196 3.458135 2.715679 1.508220 2.125010 13 H 2.863907 3.802813 2.610058 2.195953 2.514466 14 C 3.569433 4.490369 3.892997 2.506761 3.202092 15 H 3.864302 4.658198 4.435603 2.764353 3.519916 16 H 4.446555 5.429123 4.596927 3.487495 4.102853 11 12 13 14 15 11 H 0.000000 12 C 2.139416 0.000000 13 H 3.073385 1.077205 0.000000 14 C 2.638499 1.316597 2.074124 0.000000 15 H 2.449143 2.091717 3.042655 1.074646 0.000000 16 H 3.709234 2.092690 2.418871 1.073283 1.825372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545629 -0.679615 -0.177937 2 1 0 3.152062 0.067973 -0.655749 3 1 0 2.964421 -1.666449 -0.121339 4 6 0 1.354031 -0.403645 0.309849 5 1 0 0.770494 -1.178506 0.773416 6 6 0 0.701441 0.954983 0.259473 7 1 0 1.361276 1.657814 -0.236910 8 1 0 0.540238 1.318191 1.271897 9 6 0 -0.662317 0.915898 -0.478504 10 1 0 -1.015367 1.935813 -0.606770 11 1 0 -0.525507 0.486040 -1.464139 12 6 0 -1.698191 0.134557 0.290390 13 1 0 -1.948803 0.532747 1.259414 14 6 0 -2.280114 -0.967651 -0.133794 15 1 0 -2.053725 -1.391856 -1.094868 16 1 0 -3.007962 -1.488925 0.458191 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0435867 1.9239472 1.6556073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6461430812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.016575 0.004328 -0.004398 Ang= 2.03 deg. 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 canonical form, NReq=4722985. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692646877 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436021 0.000645792 0.000489654 2 1 -0.000002607 -0.000223376 0.000082449 3 1 0.000034877 0.000000046 -0.000040997 4 6 -0.000492791 0.000130607 -0.000275159 5 1 -0.000337669 -0.000087514 -0.000056597 6 6 -0.000552613 -0.001218402 0.000075757 7 1 0.000345807 0.000138375 -0.000064174 8 1 0.000256434 0.000229506 -0.000135194 9 6 0.001312838 0.000858153 -0.000509133 10 1 -0.000107038 -0.000327923 -0.000291890 11 1 -0.000105100 -0.000389642 -0.000000225 12 6 -0.001054419 0.000128794 0.000492772 13 1 0.000032262 0.000171538 0.000125114 14 6 0.000230405 -0.000083570 -0.000156592 15 1 -0.000141448 -0.000032174 0.000155557 16 1 0.000145042 0.000059793 0.000108658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312838 RMS 0.000411097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859439 RMS 0.000247030 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.05D-04 DEPred=-4.77D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 2.9787D+00 1.6979D+00 Trust test= 8.50D-01 RLast= 5.66D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00243 0.00270 0.01262 0.01289 Eigenvalues --- 0.02640 0.02682 0.02683 0.02724 0.04031 Eigenvalues --- 0.04078 0.05328 0.05398 0.09098 0.09185 Eigenvalues --- 0.12678 0.13064 0.14417 0.15958 0.16001 Eigenvalues --- 0.16005 0.16103 0.16334 0.18001 0.22001 Eigenvalues --- 0.22729 0.23113 0.28443 0.28626 0.31986 Eigenvalues --- 0.37144 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37335 0.39207 Eigenvalues --- 0.56878 0.62636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.02193844D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00949 -0.00949 Iteration 1 RMS(Cart)= 0.01001455 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00005791 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 0.00007 0.00000 0.00017 0.00017 2.03103 R2 2.02865 -0.00003 0.00000 -0.00009 -0.00009 2.02856 R3 2.48842 -0.00081 0.00001 -0.00140 -0.00139 2.48703 R4 2.03162 0.00004 -0.00001 0.00005 0.00004 2.03166 R5 2.84984 0.00042 -0.00007 0.00125 0.00117 2.85102 R6 2.04907 0.00007 0.00000 0.00016 0.00015 2.04922 R7 2.05530 -0.00019 0.00000 -0.00056 -0.00056 2.05474 R8 2.93119 0.00049 0.00006 0.00198 0.00204 2.93324 R9 2.05392 -0.00001 0.00000 -0.00009 -0.00009 2.05382 R10 2.04839 -0.00019 0.00000 -0.00054 -0.00054 2.04785 R11 2.85012 0.00086 -0.00009 0.00264 0.00255 2.85267 R12 2.03562 0.00004 0.00001 0.00023 0.00024 2.03586 R13 2.48801 -0.00014 -0.00002 -0.00034 -0.00035 2.48765 R14 2.03079 -0.00011 0.00000 -0.00030 -0.00030 2.03049 R15 2.02821 0.00010 0.00000 0.00024 0.00023 2.02844 A1 2.02948 0.00000 0.00001 0.00007 0.00007 2.02955 A2 2.12885 -0.00005 -0.00001 -0.00042 -0.00043 2.12842 A3 2.12485 0.00006 0.00000 0.00036 0.00036 2.12521 A4 2.09421 -0.00022 0.00003 -0.00142 -0.00138 2.09283 A5 2.17489 -0.00024 0.00000 -0.00117 -0.00117 2.17372 A6 2.01401 0.00045 -0.00004 0.00256 0.00252 2.01653 A7 1.91337 0.00035 -0.00001 0.00266 0.00265 1.91601 A8 1.91123 0.00032 0.00000 0.00300 0.00300 1.91423 A9 1.95374 -0.00042 -0.00003 -0.00230 -0.00233 1.95141 A10 1.87535 0.00000 0.00002 0.00094 0.00096 1.87631 A11 1.91087 -0.00017 0.00003 -0.00268 -0.00265 1.90822 A12 1.89756 -0.00007 -0.00001 -0.00152 -0.00154 1.89602 A13 1.89451 -0.00013 -0.00002 -0.00166 -0.00168 1.89284 A14 1.90884 -0.00015 0.00000 -0.00320 -0.00321 1.90563 A15 1.95450 -0.00045 -0.00007 -0.00275 -0.00283 1.95168 A16 1.88159 -0.00003 0.00004 0.00054 0.00057 1.88216 A17 1.89990 0.00046 0.00002 0.00485 0.00486 1.90477 A18 1.92282 0.00031 0.00005 0.00233 0.00236 1.92519 A19 2.01185 0.00006 -0.00001 0.00022 0.00019 2.01204 A20 2.18098 0.00028 -0.00004 0.00195 0.00189 2.18287 A21 2.09031 -0.00034 0.00004 -0.00206 -0.00204 2.08827 A22 2.12408 0.00017 -0.00002 0.00116 0.00114 2.12522 A23 2.12778 -0.00015 0.00000 -0.00117 -0.00117 2.12661 A24 2.03132 -0.00002 0.00002 0.00001 0.00003 2.03135 D1 3.13160 0.00018 0.00001 0.00629 0.00630 3.13790 D2 0.00381 0.00021 0.00013 0.00887 0.00899 0.01281 D3 -0.00806 0.00001 0.00002 0.00000 0.00002 -0.00803 D4 -3.13585 0.00004 0.00014 0.00258 0.00272 -3.13313 D5 0.00110 0.00018 -0.00182 -0.01131 -0.01312 -0.01202 D6 -2.05229 -0.00021 -0.00184 -0.01578 -0.01763 -2.06992 D7 2.12514 -0.00007 -0.00181 -0.01440 -0.01621 2.10893 D8 -3.12726 0.00021 -0.00170 -0.00881 -0.01051 -3.13776 D9 1.10253 -0.00018 -0.00172 -0.01328 -0.01501 1.08752 D10 -1.00322 -0.00004 -0.00169 -0.01190 -0.01359 -1.01681 D11 -3.00368 0.00014 0.00017 0.00053 0.00070 -3.00299 D12 -0.95504 -0.00005 0.00020 -0.00156 -0.00136 -0.95640 D13 1.18153 -0.00006 0.00021 -0.00270 -0.00249 1.17904 D14 -0.87821 0.00019 0.00016 0.00051 0.00067 -0.87754 D15 1.17043 0.00000 0.00019 -0.00158 -0.00139 1.16905 D16 -2.97618 -0.00001 0.00020 -0.00272 -0.00251 -2.97870 D17 1.16582 0.00005 0.00020 -0.00073 -0.00054 1.16529 D18 -3.06872 -0.00013 0.00023 -0.00282 -0.00259 -3.07131 D19 -0.93215 -0.00015 0.00024 -0.00396 -0.00372 -0.93587 D20 1.08359 0.00013 0.00114 0.01455 0.01569 1.09929 D21 -2.04715 -0.00002 0.00135 0.00318 0.00453 -2.04262 D22 -1.01123 0.00028 0.00120 0.01513 0.01634 -0.99489 D23 2.14121 0.00012 0.00141 0.00376 0.00518 2.14639 D24 -3.07101 -0.00014 0.00112 0.01021 0.01133 -3.05968 D25 0.08144 -0.00030 0.00133 -0.00115 0.00017 0.08160 D26 -0.01158 0.00021 -0.00030 0.01002 0.00971 -0.00187 D27 3.13421 0.00021 -0.00027 0.01016 0.00989 -3.13908 D28 3.14132 0.00005 -0.00009 -0.00184 -0.00192 3.13940 D29 0.00392 0.00005 -0.00005 -0.00169 -0.00174 0.00218 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.037516 0.001800 NO RMS Displacement 0.010029 0.001200 NO Predicted change in Energy=-1.705026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.132450 -0.306356 -0.929218 2 1 0 -5.741461 -0.943683 -1.701284 3 1 0 -7.173485 -0.054874 -1.002268 4 6 0 -5.379663 0.138192 0.054527 5 1 0 -5.804174 0.776998 0.807905 6 6 0 -3.910569 -0.166648 0.212616 7 1 0 -3.580569 -0.811109 -0.594662 8 1 0 -3.745717 -0.700425 1.145445 9 6 0 -3.051228 1.125935 0.222277 10 1 0 -2.002482 0.841981 0.195547 11 1 0 -3.262453 1.700679 -0.671817 12 6 0 -3.306687 1.960443 1.453997 13 1 0 -3.046435 1.492539 2.388866 14 6 0 -3.808335 3.177523 1.452349 15 1 0 -4.077818 3.677047 0.540003 16 1 0 -3.966654 3.726089 2.361311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074776 0.000000 3 H 1.073468 1.824637 0.000000 4 C 1.316080 2.093854 2.090906 0.000000 5 H 2.073408 3.043141 2.417386 1.075110 0.000000 6 C 2.502011 2.760247 3.483541 1.508694 2.197857 7 H 2.622746 2.431386 3.694195 2.135265 3.071432 8 H 3.186850 3.485116 4.096218 2.136155 2.556160 9 C 3.587663 3.901379 4.459465 2.534834 2.836094 10 H 4.431750 4.557030 5.383158 3.452616 3.851242 11 H 3.511599 3.768014 4.299691 2.729747 3.082711 12 C 4.336246 4.931315 5.004685 3.094567 2.838206 13 H 4.875366 5.470619 5.561189 3.567541 3.258306 14 C 4.817758 5.537753 5.272359 3.696013 3.187664 15 H 4.716739 5.398354 5.088123 3.801840 3.385611 16 H 5.637274 6.439051 5.991086 4.493423 3.806137 6 7 8 9 10 6 C 0.000000 7 H 1.084402 0.000000 8 H 1.087319 1.751427 0.000000 9 C 1.552202 2.167886 2.161051 0.000000 10 H 2.158337 2.418160 2.513999 1.086836 0.000000 11 H 2.165453 2.533028 3.049800 1.083675 1.754197 12 C 2.535788 3.457386 2.714438 1.509569 2.129697 13 H 2.869790 3.807038 2.616139 2.197392 2.514700 14 C 3.568035 4.489022 3.890577 2.509044 3.208647 15 H 3.861237 4.655993 4.431604 2.768215 3.530336 16 H 4.446733 5.428904 4.595777 3.489165 4.106895 11 12 13 14 15 11 H 0.000000 12 C 2.142082 0.000000 13 H 3.075348 1.077333 0.000000 14 C 2.644076 1.316410 2.072854 0.000000 15 H 2.457511 2.092070 3.042059 1.074487 0.000000 16 H 3.714572 2.091955 2.415845 1.073406 1.825356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536253 -0.683924 -0.181415 2 1 0 3.141914 0.060975 -0.664574 3 1 0 2.953061 -1.671505 -0.124069 4 6 0 1.351326 -0.401977 0.317104 5 1 0 0.771552 -1.173598 0.790732 6 6 0 0.701875 0.958677 0.262410 7 1 0 1.362045 1.660682 -0.234874 8 1 0 0.535130 1.325640 1.272261 9 6 0 -0.659723 0.918223 -0.481729 10 1 0 -1.010030 1.938552 -0.613743 11 1 0 -0.515312 0.486909 -1.465327 12 6 0 -1.696193 0.134728 0.286816 13 1 0 -1.960650 0.541605 1.248669 14 6 0 -2.272653 -0.971789 -0.133003 15 1 0 -2.036076 -1.406089 -1.086909 16 1 0 -3.006944 -1.486796 0.456731 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9968686 1.9332710 1.6610120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6975045632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001091 0.000348 0.000078 Ang= 0.13 deg. 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 canonical form, NReq=4722999. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692657438 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164264 -0.000273682 -0.000057491 2 1 -0.000012636 0.000067779 -0.000093393 3 1 0.000001900 0.000032472 -0.000074462 4 6 0.000283752 0.000127426 0.000184525 5 1 0.000039716 0.000012047 -0.000037128 6 6 -0.000293699 -0.000553065 0.000135247 7 1 -0.000095329 0.000015611 -0.000033720 8 1 0.000002214 0.000022145 -0.000067638 9 6 -0.000136667 0.000331979 -0.000024920 10 1 -0.000080674 0.000146828 0.000176355 11 1 -0.000043539 0.000061468 0.000059366 12 6 0.000845155 0.000081815 -0.000005678 13 1 -0.000184519 -0.000078557 -0.000041649 14 6 -0.000037810 0.000010354 -0.000170390 15 1 0.000017002 0.000035183 0.000022678 16 1 -0.000140602 -0.000039804 0.000028296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845155 RMS 0.000188235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589625 RMS 0.000120380 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.06D-05 DEPred=-1.71D-05 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 2.9787D+00 1.4811D-01 Trust test= 6.19D-01 RLast= 4.94D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00246 0.00273 0.01254 0.01507 Eigenvalues --- 0.02610 0.02654 0.02682 0.03004 0.04001 Eigenvalues --- 0.04181 0.05332 0.05404 0.08926 0.09402 Eigenvalues --- 0.12666 0.13058 0.14672 0.15696 0.15987 Eigenvalues --- 0.16007 0.16055 0.16334 0.18436 0.21940 Eigenvalues --- 0.22199 0.23298 0.28419 0.30173 0.31193 Eigenvalues --- 0.37088 0.37175 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37300 0.37339 0.39187 Eigenvalues --- 0.57597 0.63009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.29249574D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72512 0.27919 -0.00431 Iteration 1 RMS(Cart)= 0.00272388 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00002 -0.00005 0.00012 0.00008 2.03111 R2 2.02856 0.00001 0.00002 -0.00002 0.00001 2.02857 R3 2.48703 0.00033 0.00039 -0.00021 0.00018 2.48721 R4 2.03166 -0.00003 -0.00002 -0.00001 -0.00003 2.03164 R5 2.85102 -0.00014 -0.00036 0.00021 -0.00015 2.85087 R6 2.04922 -0.00001 -0.00004 0.00005 0.00001 2.04923 R7 2.05474 -0.00007 0.00015 -0.00034 -0.00018 2.05455 R8 2.93324 0.00059 -0.00053 0.00209 0.00155 2.93479 R9 2.05382 -0.00012 0.00002 -0.00024 -0.00022 2.05360 R10 2.04785 -0.00001 0.00015 -0.00021 -0.00006 2.04778 R11 2.85267 -0.00022 -0.00074 0.00056 -0.00018 2.85249 R12 2.03586 -0.00005 -0.00006 -0.00004 -0.00011 2.03576 R13 2.48765 0.00007 0.00009 -0.00017 -0.00008 2.48757 R14 2.03049 -0.00001 0.00008 -0.00013 -0.00004 2.03044 R15 2.02844 0.00002 -0.00007 0.00013 0.00007 2.02851 A1 2.02955 -0.00006 -0.00002 -0.00027 -0.00028 2.02926 A2 2.12842 0.00004 0.00011 0.00002 0.00014 2.12856 A3 2.12521 0.00003 -0.00010 0.00025 0.00015 2.12536 A4 2.09283 0.00004 0.00040 -0.00049 -0.00010 2.09273 A5 2.17372 -0.00003 0.00032 -0.00060 -0.00027 2.17345 A6 2.01653 0.00000 -0.00071 0.00107 0.00036 2.01689 A7 1.91601 -0.00009 -0.00073 0.00031 -0.00042 1.91560 A8 1.91423 0.00005 -0.00082 0.00166 0.00084 1.91507 A9 1.95141 -0.00002 0.00063 -0.00107 -0.00045 1.95096 A10 1.87631 0.00001 -0.00025 0.00055 0.00030 1.87661 A11 1.90822 0.00005 0.00074 -0.00118 -0.00044 1.90777 A12 1.89602 0.00001 0.00042 -0.00021 0.00021 1.89623 A13 1.89284 0.00001 0.00045 -0.00041 0.00004 1.89288 A14 1.90563 -0.00004 0.00088 -0.00077 0.00011 1.90574 A15 1.95168 0.00032 0.00074 -0.00002 0.00072 1.95240 A16 1.88216 0.00008 -0.00014 0.00057 0.00044 1.88260 A17 1.90477 -0.00025 -0.00133 0.00023 -0.00110 1.90367 A18 1.92519 -0.00012 -0.00063 0.00041 -0.00022 1.92497 A19 2.01204 0.00005 -0.00006 0.00036 0.00030 2.01234 A20 2.18287 -0.00015 -0.00054 0.00003 -0.00051 2.18236 A21 2.08827 0.00011 0.00058 -0.00039 0.00019 2.08846 A22 2.12522 0.00004 -0.00032 0.00064 0.00031 2.12553 A23 2.12661 -0.00002 0.00032 -0.00050 -0.00018 2.12643 A24 2.03135 -0.00003 0.00000 -0.00012 -0.00012 2.03122 D1 3.13790 -0.00010 -0.00173 -0.00023 -0.00196 3.13594 D2 0.01281 -0.00008 -0.00241 0.00145 -0.00096 0.01184 D3 -0.00803 0.00005 0.00000 0.00110 0.00110 -0.00693 D4 -3.13313 0.00007 -0.00068 0.00278 0.00209 -3.13103 D5 -0.01202 -0.00001 0.00278 -0.00269 0.00009 -0.01193 D6 -2.06992 0.00001 0.00401 -0.00453 -0.00052 -2.07044 D7 2.10893 -0.00002 0.00364 -0.00469 -0.00105 2.10788 D8 -3.13776 0.00001 0.00212 -0.00107 0.00105 -3.13671 D9 1.08752 0.00002 0.00334 -0.00291 0.00044 1.08796 D10 -1.01681 0.00000 0.00297 -0.00307 -0.00010 -1.01691 D11 -3.00299 -0.00001 -0.00011 0.00247 0.00236 -3.00063 D12 -0.95640 0.00007 0.00047 0.00250 0.00296 -0.95343 D13 1.17904 0.00010 0.00078 0.00247 0.00325 1.18229 D14 -0.87754 -0.00009 -0.00011 0.00134 0.00123 -0.87631 D15 1.16905 -0.00002 0.00047 0.00137 0.00184 1.17089 D16 -2.97870 0.00001 0.00078 0.00134 0.00212 -2.97658 D17 1.16529 -0.00006 0.00024 0.00122 0.00145 1.16674 D18 -3.07131 0.00002 0.00082 0.00124 0.00206 -3.06925 D19 -0.93587 0.00005 0.00113 0.00122 0.00235 -0.93352 D20 1.09929 -0.00012 -0.00380 -0.00643 -0.01022 1.08907 D21 -2.04262 0.00005 -0.00063 -0.00142 -0.00205 -2.04467 D22 -0.99489 -0.00017 -0.00395 -0.00605 -0.01000 -1.00489 D23 2.14639 0.00000 -0.00078 -0.00104 -0.00183 2.14456 D24 -3.05968 -0.00004 -0.00261 -0.00713 -0.00974 -3.06942 D25 0.08160 0.00013 0.00056 -0.00213 -0.00157 0.08003 D26 -0.00187 -0.00011 -0.00281 -0.00125 -0.00405 -0.00592 D27 -3.13908 -0.00022 -0.00284 -0.00401 -0.00685 3.13725 D28 3.13940 0.00007 0.00049 0.00396 0.00445 -3.13934 D29 0.00218 -0.00004 0.00045 0.00120 0.00165 0.00384 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.010849 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-4.007803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.132298 -0.308445 -0.929096 2 1 0 -5.740397 -0.945073 -1.701332 3 1 0 -7.173037 -0.056246 -1.003926 4 6 0 -5.380255 0.136966 0.054957 5 1 0 -5.805447 0.776451 0.807354 6 6 0 -3.911119 -0.167030 0.213529 7 1 0 -3.580943 -0.811448 -0.593716 8 1 0 -3.745298 -0.700003 1.146533 9 6 0 -3.052447 1.126996 0.221515 10 1 0 -2.003605 0.844039 0.192781 11 1 0 -3.266264 1.701897 -0.671821 12 6 0 -3.304631 1.961383 1.453873 13 1 0 -3.050617 1.490204 2.388749 14 6 0 -3.804928 3.178973 1.452846 15 1 0 -4.072077 3.680289 0.540824 16 1 0 -3.966815 3.725376 2.362526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074817 0.000000 3 H 1.073471 1.824512 0.000000 4 C 1.316176 2.094053 2.091083 0.000000 5 H 2.073424 3.043252 2.417524 1.075096 0.000000 6 C 2.501845 2.760127 3.483472 1.508616 2.198014 7 H 2.622004 2.430620 3.693473 2.134898 3.071293 8 H 3.187369 3.485802 4.097351 2.136619 2.557181 9 C 3.587461 3.900754 4.458814 2.535072 2.836388 10 H 4.430906 4.555458 5.381974 3.452639 3.851788 11 H 3.510245 3.766653 4.297003 2.728768 3.080886 12 C 4.338936 4.933129 5.007611 3.097367 2.841854 13 H 4.872370 5.467564 5.558426 3.564415 3.255663 14 C 4.822073 5.540996 5.276981 3.699941 3.192311 15 H 4.723894 5.404121 5.095478 3.808220 3.392328 16 H 5.638777 6.440002 5.992789 4.494372 3.807268 6 7 8 9 10 6 C 0.000000 7 H 1.084405 0.000000 8 H 1.087223 1.751542 0.000000 9 C 1.553025 2.168288 2.161858 0.000000 10 H 2.159004 2.418100 2.515393 1.086720 0.000000 11 H 2.166234 2.534171 3.050411 1.083640 1.754356 12 C 2.537011 3.457970 2.715074 1.509472 2.128727 13 H 2.866787 3.804463 2.612028 2.197459 2.517148 14 C 3.569723 4.490216 3.891509 2.508588 3.206937 15 H 3.864570 4.658765 4.434031 2.767835 3.527609 16 H 4.446585 5.428723 4.594746 3.488778 4.106591 11 12 13 14 15 11 H 0.000000 12 C 2.141817 0.000000 13 H 3.075451 1.077277 0.000000 14 C 2.643128 1.316368 2.072882 0.000000 15 H 2.456395 2.092193 3.042151 1.074463 0.000000 16 H 3.713825 2.091843 2.415802 1.073443 1.825297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537604 -0.683305 -0.181573 2 1 0 3.142263 0.061810 -0.665745 3 1 0 2.954493 -1.670971 -0.126248 4 6 0 1.352602 -0.402255 0.317524 5 1 0 0.773296 -1.174608 0.790499 6 6 0 0.702486 0.958003 0.263035 7 1 0 1.362390 1.659975 -0.234657 8 1 0 0.535103 1.325412 1.272513 9 6 0 -0.659302 0.916434 -0.482412 10 1 0 -1.009297 1.936466 -0.616572 11 1 0 -0.514499 0.482732 -1.464864 12 6 0 -1.697506 0.135865 0.286581 13 1 0 -1.955851 0.539669 1.251322 14 6 0 -2.275700 -0.969850 -0.132835 15 1 0 -2.042277 -1.403431 -1.087818 16 1 0 -3.006731 -1.486412 0.459649 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065695 1.9303628 1.6597287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6652675009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000084 0.000127 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660782 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071048 -0.000061407 -0.000136699 2 1 -0.000017614 0.000007789 -0.000005245 3 1 -0.000015516 -0.000024733 -0.000000569 4 6 0.000178119 0.000074271 0.000105250 5 1 0.000040352 -0.000004959 0.000008387 6 6 -0.000097366 -0.000123011 0.000043317 7 1 -0.000057825 0.000011350 0.000004405 8 1 -0.000006460 0.000022956 -0.000027511 9 6 0.000093832 0.000156362 0.000083629 10 1 -0.000002895 0.000011486 0.000020676 11 1 -0.000011232 0.000019285 0.000023894 12 6 -0.000085714 -0.000245688 -0.000060261 13 1 0.000092447 0.000013611 -0.000031920 14 6 -0.000135859 0.000074089 -0.000018454 15 1 0.000061706 0.000032666 -0.000002535 16 1 0.000035074 0.000035933 -0.000006363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245688 RMS 0.000074276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192592 RMS 0.000045685 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 5 6 7 8 DE= -3.34D-06 DEPred=-4.01D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.9787D+00 6.4431D-02 Trust test= 8.34D-01 RLast= 2.15D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00250 0.00270 0.01261 0.01794 Eigenvalues --- 0.02604 0.02673 0.02796 0.03373 0.03941 Eigenvalues --- 0.04328 0.05294 0.05381 0.08914 0.09406 Eigenvalues --- 0.12689 0.13022 0.14623 0.15708 0.15985 Eigenvalues --- 0.16006 0.16074 0.16405 0.18166 0.21401 Eigenvalues --- 0.22054 0.23324 0.27466 0.28574 0.31934 Eigenvalues --- 0.37000 0.37184 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37258 0.37301 0.37303 0.39188 Eigenvalues --- 0.57454 0.62878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.13525650D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75206 0.17124 0.07830 -0.00160 Iteration 1 RMS(Cart)= 0.00094136 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00001 -0.00003 0.00003 0.00000 2.03110 R2 2.02857 0.00001 0.00001 0.00002 0.00002 2.02859 R3 2.48721 0.00019 0.00006 0.00022 0.00029 2.48750 R4 2.03164 -0.00001 0.00000 -0.00003 -0.00003 2.03161 R5 2.85087 -0.00011 -0.00007 -0.00025 -0.00032 2.85055 R6 2.04923 -0.00003 -0.00001 -0.00004 -0.00005 2.04918 R7 2.05455 -0.00004 0.00009 -0.00018 -0.00009 2.05446 R8 2.93479 0.00011 -0.00053 0.00103 0.00050 2.93529 R9 2.05360 -0.00001 0.00006 -0.00010 -0.00004 2.05357 R10 2.04778 -0.00001 0.00006 -0.00008 -0.00002 2.04776 R11 2.85249 -0.00014 -0.00017 -0.00023 -0.00039 2.85210 R12 2.03576 -0.00001 0.00001 -0.00005 -0.00004 2.03572 R13 2.48757 0.00015 0.00004 0.00016 0.00021 2.48778 R14 2.03044 0.00000 0.00003 -0.00003 0.00000 2.03044 R15 2.02851 0.00001 -0.00004 0.00006 0.00002 2.02854 A1 2.02926 -0.00002 0.00007 -0.00021 -0.00015 2.02912 A2 2.12856 0.00001 0.00000 0.00009 0.00009 2.12864 A3 2.12536 0.00001 -0.00006 0.00013 0.00006 2.12542 A4 2.09273 0.00003 0.00014 0.00002 0.00016 2.09289 A5 2.17345 0.00001 0.00016 -0.00014 0.00002 2.17347 A6 2.01689 -0.00005 -0.00029 0.00012 -0.00017 2.01671 A7 1.91560 -0.00003 -0.00010 -0.00021 -0.00031 1.91529 A8 1.91507 0.00001 -0.00044 0.00054 0.00011 1.91517 A9 1.95096 -0.00003 0.00028 -0.00047 -0.00019 1.95078 A10 1.87661 0.00000 -0.00014 0.00030 0.00016 1.87677 A11 1.90777 0.00004 0.00032 -0.00011 0.00021 1.90798 A12 1.89623 0.00000 0.00006 -0.00003 0.00003 1.89627 A13 1.89288 0.00001 0.00012 0.00006 0.00017 1.89305 A14 1.90574 0.00001 0.00022 -0.00017 0.00005 1.90579 A15 1.95240 0.00000 0.00003 0.00006 0.00009 1.95248 A16 1.88260 0.00001 -0.00015 0.00033 0.00018 1.88278 A17 1.90367 -0.00001 -0.00010 -0.00008 -0.00018 1.90349 A18 1.92497 -0.00002 -0.00012 -0.00018 -0.00030 1.92467 A19 2.01234 -0.00001 -0.00009 0.00005 -0.00004 2.01230 A20 2.18236 -0.00004 -0.00002 -0.00021 -0.00023 2.18212 A21 2.08846 0.00005 0.00012 0.00017 0.00028 2.08874 A22 2.12553 0.00000 -0.00017 0.00019 0.00002 2.12556 A23 2.12643 0.00002 0.00013 -0.00005 0.00008 2.12651 A24 2.03122 -0.00002 0.00003 -0.00014 -0.00011 2.03111 D1 3.13594 0.00000 0.00000 -0.00005 -0.00005 3.13590 D2 0.01184 -0.00001 -0.00043 -0.00018 -0.00061 0.01123 D3 -0.00693 -0.00001 -0.00027 0.00020 -0.00007 -0.00700 D4 -3.13103 -0.00003 -0.00070 0.00007 -0.00064 -3.13167 D5 -0.01193 0.00000 0.00068 0.00000 0.00068 -0.01125 D6 -2.07044 0.00001 0.00117 -0.00057 0.00060 -2.06983 D7 2.10788 0.00002 0.00120 -0.00059 0.00061 2.10849 D8 -3.13671 -0.00001 0.00026 -0.00012 0.00013 -3.13658 D9 1.08796 -0.00001 0.00075 -0.00069 0.00006 1.08802 D10 -1.01691 0.00001 0.00078 -0.00072 0.00006 -1.01684 D11 -3.00063 -0.00001 -0.00061 -0.00032 -0.00093 -3.00156 D12 -0.95343 0.00002 -0.00060 0.00001 -0.00058 -0.95402 D13 1.18229 -0.00001 -0.00058 -0.00029 -0.00087 1.18142 D14 -0.87631 -0.00003 -0.00033 -0.00097 -0.00130 -0.87761 D15 1.17089 -0.00001 -0.00032 -0.00063 -0.00095 1.16994 D16 -2.97658 -0.00003 -0.00030 -0.00094 -0.00124 -2.97781 D17 1.16674 0.00000 -0.00029 -0.00068 -0.00097 1.16577 D18 -3.06925 0.00002 -0.00027 -0.00035 -0.00062 -3.06987 D19 -0.93352 0.00000 -0.00026 -0.00065 -0.00091 -0.93443 D20 1.08907 0.00003 0.00152 -0.00049 0.00103 1.09010 D21 -2.04467 -0.00002 0.00039 -0.00168 -0.00129 -2.04596 D22 -1.00489 0.00002 0.00143 -0.00055 0.00088 -1.00401 D23 2.14456 -0.00003 0.00029 -0.00174 -0.00144 2.14312 D24 -3.06942 0.00003 0.00174 -0.00079 0.00094 -3.06848 D25 0.08003 -0.00003 0.00060 -0.00198 -0.00138 0.07866 D26 -0.00592 -0.00003 0.00021 -0.00069 -0.00049 -0.00641 D27 3.13725 0.00007 0.00089 0.00108 0.00198 3.13923 D28 -3.13934 -0.00009 -0.00097 -0.00193 -0.00290 3.14095 D29 0.00384 0.00001 -0.00028 -0.00015 -0.00044 0.00340 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003633 0.001800 NO RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-5.293459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.132480 -0.308757 -0.929083 2 1 0 -5.740699 -0.944829 -1.701835 3 1 0 -7.173391 -0.057067 -1.003381 4 6 0 -5.380132 0.136588 0.054968 5 1 0 -5.805132 0.775543 0.807901 6 6 0 -3.911118 -0.167351 0.213174 7 1 0 -3.581254 -0.811081 -0.594709 8 1 0 -3.745057 -0.700956 1.145717 9 6 0 -3.052658 1.127130 0.221987 10 1 0 -2.003689 0.844651 0.193913 11 1 0 -3.266247 1.702346 -0.671188 12 6 0 -3.305722 1.961147 1.454160 13 1 0 -3.051211 1.490230 2.389011 14 6 0 -3.805079 3.179241 1.452633 15 1 0 -4.070155 3.681104 0.540304 16 1 0 -3.966155 3.726389 2.362022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074814 0.000000 3 H 1.073482 1.824436 0.000000 4 C 1.316327 2.094237 2.091264 0.000000 5 H 2.073638 3.043453 2.417873 1.075079 0.000000 6 C 2.501839 2.760271 3.483474 1.508446 2.197735 7 H 2.621620 2.430395 3.693102 2.134507 3.070883 8 H 3.187225 3.485773 4.097156 2.136512 2.556966 9 C 3.587762 3.901239 4.459180 2.534996 2.836023 10 H 4.431522 4.556462 5.382604 3.452684 3.851328 11 H 3.510888 3.767317 4.297866 2.728993 3.081006 12 C 4.338534 4.932962 5.007151 3.096761 2.840838 13 H 4.872404 5.467895 5.558310 3.564263 3.254960 14 C 4.822396 5.541232 5.277425 3.700270 3.192751 15 H 4.725598 5.405290 5.097740 3.809879 3.394707 16 H 5.639747 6.440824 5.993900 4.495386 3.808494 6 7 8 9 10 6 C 0.000000 7 H 1.084377 0.000000 8 H 1.087174 1.751583 0.000000 9 C 1.553290 2.168655 2.162080 0.000000 10 H 2.159353 2.419109 2.515392 1.086700 0.000000 11 H 2.166499 2.534243 3.050616 1.083630 1.754450 12 C 2.537135 3.458183 2.715685 1.509265 2.128398 13 H 2.867277 3.805202 2.613139 2.197234 2.516451 14 C 3.570319 4.490476 3.892779 2.508344 3.206196 15 H 3.865606 4.659077 4.435612 2.767564 3.526433 16 H 4.447672 5.429461 4.596701 3.488607 4.105652 11 12 13 14 15 11 H 0.000000 12 C 2.141411 0.000000 13 H 3.075069 1.077258 0.000000 14 C 2.642380 1.316477 2.073133 0.000000 15 H 2.455496 2.092305 3.042349 1.074465 0.000000 16 H 3.713083 2.092000 2.416249 1.073455 1.825246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537646 -0.683639 -0.181565 2 1 0 3.142317 0.060925 -0.666562 3 1 0 2.954564 -1.671256 -0.125393 4 6 0 1.352609 -0.402029 0.317536 5 1 0 0.773220 -1.173795 0.791330 6 6 0 0.702917 0.958224 0.262566 7 1 0 1.362895 1.659411 -0.236070 8 1 0 0.536201 1.326410 1.271819 9 6 0 -0.659534 0.916266 -0.482202 10 1 0 -1.010090 1.936112 -0.616154 11 1 0 -0.515294 0.482379 -1.464643 12 6 0 -1.696993 0.135495 0.287184 13 1 0 -1.955635 0.539748 1.251636 14 6 0 -2.276013 -0.969672 -0.132882 15 1 0 -2.044072 -1.402037 -1.088778 16 1 0 -3.007896 -1.485765 0.458981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072712 1.9301391 1.6596161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6618659786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000045 0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661182 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015303 0.000021413 0.000004115 2 1 0.000000146 -0.000001481 0.000009414 3 1 -0.000001548 -0.000002258 0.000005821 4 6 -0.000019505 -0.000022431 -0.000000884 5 1 0.000001068 0.000004581 -0.000005973 6 6 0.000011036 0.000005820 -0.000034745 7 1 0.000007865 0.000007389 0.000009281 8 1 -0.000001038 0.000015207 -0.000001563 9 6 0.000001079 0.000012439 0.000023538 10 1 0.000001905 -0.000015432 -0.000006060 11 1 -0.000004998 -0.000018714 -0.000007971 12 6 -0.000005903 -0.000005105 -0.000017955 13 1 -0.000021106 0.000000238 0.000003198 14 6 0.000061280 0.000020789 0.000023598 15 1 -0.000032167 -0.000020913 -0.000001011 16 1 -0.000013415 -0.000001543 -0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061280 RMS 0.000015980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035870 RMS 0.000010358 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.00D-07 DEPred=-5.29D-07 R= 7.56D-01 Trust test= 7.56D-01 RLast= 5.72D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00250 0.00273 0.01262 0.01785 Eigenvalues --- 0.02630 0.02676 0.03009 0.03743 0.04125 Eigenvalues --- 0.04407 0.05204 0.05378 0.08833 0.09492 Eigenvalues --- 0.12759 0.12982 0.14566 0.15722 0.15986 Eigenvalues --- 0.16009 0.16067 0.16449 0.18530 0.21381 Eigenvalues --- 0.22016 0.23304 0.27761 0.28525 0.31592 Eigenvalues --- 0.36932 0.37175 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37231 0.37301 0.37332 0.39221 Eigenvalues --- 0.57677 0.62826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.24929540D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77503 0.18442 0.03427 0.00484 0.00144 Iteration 1 RMS(Cart)= 0.00049749 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00001 0.00000 -0.00001 -0.00001 2.03109 R2 2.02859 0.00000 0.00000 0.00001 0.00000 2.02859 R3 2.48750 -0.00003 -0.00007 0.00005 -0.00002 2.48748 R4 2.03161 0.00000 0.00001 -0.00002 -0.00001 2.03160 R5 2.85055 0.00000 0.00008 -0.00010 -0.00002 2.85053 R6 2.04918 -0.00001 0.00001 -0.00003 -0.00002 2.04915 R7 2.05446 -0.00001 0.00003 -0.00005 -0.00002 2.05444 R8 2.93529 -0.00003 -0.00020 0.00013 -0.00007 2.93522 R9 2.05357 0.00001 0.00002 -0.00001 0.00001 2.05358 R10 2.04776 0.00000 0.00001 -0.00001 0.00000 2.04776 R11 2.85210 0.00000 0.00009 -0.00012 -0.00003 2.85207 R12 2.03572 0.00000 0.00001 -0.00001 0.00000 2.03572 R13 2.48778 -0.00001 -0.00004 0.00005 0.00001 2.48779 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R15 2.02854 0.00000 -0.00001 0.00001 0.00000 2.02853 A1 2.02912 0.00001 0.00004 -0.00003 0.00002 2.02913 A2 2.12864 0.00000 -0.00002 0.00001 -0.00001 2.12863 A3 2.12542 0.00000 -0.00002 0.00002 -0.00001 2.12542 A4 2.09289 0.00000 -0.00003 0.00003 0.00000 2.09289 A5 2.17347 0.00001 0.00001 0.00002 0.00004 2.17351 A6 2.01671 0.00000 0.00001 -0.00005 -0.00004 2.01668 A7 1.91529 0.00001 0.00007 0.00002 0.00009 1.91538 A8 1.91517 0.00000 -0.00008 0.00000 -0.00008 1.91509 A9 1.95078 0.00000 0.00008 -0.00007 0.00001 1.95079 A10 1.87677 0.00000 -0.00006 0.00009 0.00004 1.87680 A11 1.90798 0.00000 -0.00002 0.00008 0.00006 1.90805 A12 1.89627 -0.00001 0.00000 -0.00012 -0.00012 1.89614 A13 1.89305 -0.00001 -0.00003 -0.00002 -0.00005 1.89300 A14 1.90579 -0.00001 0.00000 -0.00011 -0.00011 1.90569 A15 1.95248 -0.00001 -0.00002 -0.00001 -0.00003 1.95245 A16 1.88278 0.00000 -0.00007 0.00009 0.00002 1.88281 A17 1.90349 0.00001 0.00005 0.00002 0.00007 1.90355 A18 1.92467 0.00002 0.00005 0.00004 0.00010 1.92477 A19 2.01230 0.00000 0.00000 0.00001 0.00001 2.01231 A20 2.18212 0.00001 0.00007 -0.00004 0.00002 2.18215 A21 2.08874 -0.00001 -0.00007 0.00003 -0.00003 2.08871 A22 2.12556 -0.00001 -0.00002 -0.00004 -0.00006 2.12549 A23 2.12651 0.00001 0.00000 0.00007 0.00007 2.12658 A24 2.03111 0.00000 0.00003 -0.00003 0.00000 2.03111 D1 3.13590 0.00000 0.00005 -0.00002 0.00003 3.13593 D2 0.01123 0.00001 0.00010 0.00009 0.00019 0.01142 D3 -0.00700 -0.00001 -0.00003 -0.00023 -0.00026 -0.00727 D4 -3.13167 0.00000 0.00002 -0.00013 -0.00011 -3.13178 D5 -0.01125 0.00000 0.00020 0.00036 0.00056 -0.01069 D6 -2.06983 -0.00001 0.00028 0.00023 0.00051 -2.06933 D7 2.10849 0.00001 0.00028 0.00043 0.00071 2.10920 D8 -3.13658 0.00001 0.00025 0.00046 0.00071 -3.13587 D9 1.08802 0.00000 0.00033 0.00033 0.00066 1.08868 D10 -1.01684 0.00001 0.00033 0.00053 0.00086 -1.01598 D11 -3.00156 0.00000 0.00008 -0.00033 -0.00024 -3.00180 D12 -0.95402 -0.00001 -0.00001 -0.00029 -0.00031 -0.95432 D13 1.18142 -0.00001 0.00005 -0.00032 -0.00027 1.18114 D14 -0.87761 0.00001 0.00021 -0.00029 -0.00007 -0.87768 D15 1.16994 0.00000 0.00012 -0.00026 -0.00014 1.16980 D16 -2.97781 0.00000 0.00018 -0.00028 -0.00011 -2.97792 D17 1.16577 0.00001 0.00013 -0.00020 -0.00007 1.16571 D18 -3.06987 0.00000 0.00004 -0.00017 -0.00013 -3.07000 D19 -0.93443 0.00000 0.00010 -0.00019 -0.00010 -0.93453 D20 1.09010 0.00000 -0.00009 0.00035 0.00026 1.09035 D21 -2.04596 0.00001 0.00014 0.00029 0.00043 -2.04553 D22 -1.00401 0.00001 -0.00008 0.00037 0.00029 -1.00372 D23 2.14312 0.00001 0.00015 0.00031 0.00047 2.14359 D24 -3.06848 -0.00001 -0.00006 0.00023 0.00017 -3.06831 D25 0.07866 -0.00001 0.00017 0.00017 0.00034 0.07900 D26 -0.00641 0.00003 0.00026 0.00044 0.00070 -0.00571 D27 3.13923 -0.00001 -0.00019 -0.00015 -0.00034 3.13889 D28 3.14095 0.00004 0.00050 0.00038 0.00088 -3.14136 D29 0.00340 -0.00001 0.00005 -0.00021 -0.00016 0.00324 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-4.734926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.132578 -0.308673 -0.928908 2 1 0 -5.741115 -0.945353 -1.701310 3 1 0 -7.173465 -0.056842 -1.003095 4 6 0 -5.379963 0.136969 0.054793 5 1 0 -5.804646 0.776510 0.807401 6 6 0 -3.911004 -0.167217 0.212948 7 1 0 -3.581175 -0.810958 -0.594924 8 1 0 -3.745089 -0.700837 1.145497 9 6 0 -3.052358 1.127094 0.222018 10 1 0 -2.003436 0.844395 0.194146 11 1 0 -3.265696 1.702286 -0.671231 12 6 0 -3.305608 1.961061 1.454172 13 1 0 -3.051170 1.490145 2.389042 14 6 0 -3.805212 3.179061 1.452661 15 1 0 -4.070953 3.680589 0.540342 16 1 0 -3.966712 3.726099 2.362040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073484 1.824440 0.000000 4 C 1.316319 2.094218 2.091253 0.000000 5 H 2.073627 3.043432 2.417857 1.075075 0.000000 6 C 2.501847 2.760287 3.483475 1.508437 2.197698 7 H 2.621735 2.430534 3.693216 2.134558 3.070895 8 H 3.187013 3.485429 4.096943 2.136438 2.557077 9 C 3.588010 3.901748 4.459387 2.534967 2.835608 10 H 4.431775 4.556994 5.382826 3.452652 3.850960 11 H 3.511319 3.768123 4.298293 2.729001 3.080532 12 C 4.338493 4.933153 5.007036 3.096534 2.840188 13 H 4.872331 5.467946 5.558154 3.564137 3.254611 14 C 4.822115 5.541303 5.277019 3.699756 3.191606 15 H 4.724744 5.404977 5.096682 3.808741 3.392740 16 H 5.639211 6.440635 5.993166 4.494721 3.807227 6 7 8 9 10 6 C 0.000000 7 H 1.084365 0.000000 8 H 1.087163 1.751587 0.000000 9 C 1.553254 2.168661 2.161949 0.000000 10 H 2.159289 2.419108 2.515187 1.086708 0.000000 11 H 2.166388 2.534116 3.050461 1.083629 1.754468 12 C 2.537067 3.458153 2.715534 1.509251 2.128441 13 H 2.867324 3.805264 2.613107 2.197226 2.516408 14 C 3.570106 4.490329 3.892502 2.508354 3.206388 15 H 3.865021 4.658617 4.435008 2.767527 3.526823 16 H 4.447428 5.429288 4.596397 3.488634 4.105903 11 12 13 14 15 11 H 0.000000 12 C 2.141470 0.000000 13 H 3.075109 1.077258 0.000000 14 C 2.642510 1.316484 2.073120 0.000000 15 H 2.455612 2.092275 3.042318 1.074465 0.000000 16 H 3.713216 2.092043 2.416286 1.073454 1.825246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537649 -0.683612 -0.181383 2 1 0 3.142714 0.061122 -0.665610 3 1 0 2.954466 -1.671280 -0.125306 4 6 0 1.352394 -0.402076 0.317217 5 1 0 0.772616 -1.174001 0.790269 6 6 0 0.702839 0.958242 0.262491 7 1 0 1.362813 1.659521 -0.235997 8 1 0 0.536145 1.326163 1.271833 9 6 0 -0.659684 0.916530 -0.482081 10 1 0 -1.010220 1.936444 -0.615619 11 1 0 -0.515458 0.483018 -1.464689 12 6 0 -1.696979 0.135460 0.287197 13 1 0 -1.955657 0.539497 1.251731 14 6 0 -2.275720 -0.969834 -0.132938 15 1 0 -2.043129 -1.402400 -1.088587 16 1 0 -3.007285 -1.486342 0.458953 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066808 1.9304135 1.6596928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6657462088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\4th gauche opt4 livia.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000010 -0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661221 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002477 -0.000001692 0.000014016 2 1 0.000002039 0.000001766 -0.000000358 3 1 0.000001624 0.000003295 0.000000143 4 6 -0.000011775 -0.000001446 -0.000016234 5 1 -0.000002513 -0.000002323 0.000000361 6 6 0.000000034 -0.000002223 0.000001133 7 1 0.000005919 0.000004306 0.000003291 8 1 -0.000000036 -0.000002726 0.000002997 9 6 0.000001706 0.000006379 -0.000003493 10 1 -0.000002097 -0.000003598 -0.000003917 11 1 0.000002300 -0.000001575 -0.000001360 12 6 0.000000054 0.000012266 -0.000005068 13 1 -0.000001468 0.000004300 0.000000915 14 6 -0.000012745 -0.000018218 0.000011904 15 1 0.000008300 0.000000706 -0.000002702 16 1 0.000006181 0.000000783 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018218 RMS 0.000006089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016144 RMS 0.000004175 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.80D-08 DEPred=-4.73D-08 R= 8.03D-01 Trust test= 8.03D-01 RLast= 2.31D-03 DXMaxT set to 1.77D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00263 0.00278 0.01268 0.01805 Eigenvalues --- 0.02619 0.02711 0.03083 0.03896 0.04346 Eigenvalues --- 0.04824 0.05348 0.05388 0.08619 0.09222 Eigenvalues --- 0.12718 0.13133 0.14641 0.15685 0.15984 Eigenvalues --- 0.16003 0.16073 0.16477 0.18088 0.21307 Eigenvalues --- 0.22003 0.23293 0.27703 0.28665 0.32124 Eigenvalues --- 0.36938 0.37110 0.37212 0.37225 0.37230 Eigenvalues --- 0.37231 0.37253 0.37304 0.37376 0.39126 Eigenvalues --- 0.57734 0.63444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.78615082D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.69722 0.23364 0.05988 0.00965 -0.00039 Iteration 1 RMS(Cart)= 0.00021759 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48748 -0.00001 -0.00002 0.00000 -0.00002 2.48746 R4 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85053 0.00001 0.00003 -0.00001 0.00002 2.85055 R6 2.04915 0.00000 0.00001 -0.00002 -0.00001 2.04915 R7 2.05444 0.00000 0.00001 -0.00001 0.00001 2.05445 R8 2.93522 0.00000 -0.00003 0.00002 -0.00001 2.93522 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R11 2.85207 0.00000 0.00004 -0.00004 0.00000 2.85207 R12 2.03572 0.00000 0.00000 -0.00001 0.00000 2.03572 R13 2.48779 -0.00002 -0.00002 -0.00001 -0.00003 2.48777 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02913 0.00000 0.00001 0.00001 0.00001 2.02915 A2 2.12863 0.00000 0.00000 0.00000 -0.00001 2.12863 A3 2.12542 0.00000 0.00000 -0.00001 -0.00001 2.12541 A4 2.09289 0.00000 -0.00001 0.00000 -0.00001 2.09288 A5 2.17351 0.00000 -0.00001 0.00002 0.00001 2.17351 A6 2.01668 0.00000 0.00002 -0.00002 0.00000 2.01668 A7 1.91538 0.00000 0.00000 0.00003 0.00003 1.91541 A8 1.91509 0.00000 0.00001 -0.00001 0.00000 1.91509 A9 1.95079 0.00001 0.00001 0.00001 0.00003 1.95081 A10 1.87680 0.00000 -0.00002 0.00002 -0.00001 1.87680 A11 1.90805 -0.00001 -0.00003 -0.00002 -0.00005 1.90800 A12 1.89614 0.00000 0.00003 -0.00003 0.00000 1.89614 A13 1.89300 0.00000 0.00000 -0.00005 -0.00005 1.89295 A14 1.90569 0.00000 0.00003 -0.00002 0.00001 1.90570 A15 1.95245 0.00000 0.00000 -0.00001 -0.00001 1.95244 A16 1.88281 0.00000 -0.00002 0.00001 -0.00001 1.88279 A17 1.90355 0.00000 0.00000 0.00001 0.00002 1.90357 A18 1.92477 0.00000 -0.00001 0.00005 0.00004 1.92481 A19 2.01231 0.00000 0.00000 0.00001 0.00001 2.01232 A20 2.18215 0.00001 0.00001 0.00001 0.00002 2.18217 A21 2.08871 -0.00001 -0.00001 -0.00002 -0.00003 2.08868 A22 2.12549 0.00000 0.00002 -0.00004 -0.00002 2.12547 A23 2.12658 0.00000 -0.00002 0.00003 0.00001 2.12658 A24 2.03111 0.00000 0.00001 0.00001 0.00002 2.03113 D1 3.13593 0.00000 0.00001 -0.00002 -0.00001 3.13592 D2 0.01142 0.00000 0.00000 -0.00007 -0.00007 0.01135 D3 -0.00727 0.00000 0.00007 0.00001 0.00009 -0.00718 D4 -3.13178 0.00000 0.00006 -0.00003 0.00002 -3.13176 D5 -0.01069 0.00000 -0.00022 0.00022 0.00000 -0.01069 D6 -2.06933 0.00000 -0.00020 0.00019 -0.00001 -2.06934 D7 2.10920 0.00000 -0.00025 0.00023 -0.00003 2.10917 D8 -3.13587 0.00000 -0.00024 0.00018 -0.00006 -3.13593 D9 1.08868 0.00000 -0.00021 0.00014 -0.00007 1.08861 D10 -1.01598 0.00000 -0.00027 0.00018 -0.00009 -1.01607 D11 -3.00180 0.00000 0.00012 0.00014 0.00026 -3.00154 D12 -0.95432 0.00000 0.00010 0.00012 0.00023 -0.95410 D13 1.18114 0.00000 0.00011 0.00017 0.00028 1.18142 D14 -0.87768 0.00000 0.00010 0.00018 0.00028 -0.87740 D15 1.16980 0.00000 0.00009 0.00015 0.00024 1.17004 D16 -2.97792 0.00000 0.00010 0.00020 0.00030 -2.97762 D17 1.16571 0.00000 0.00007 0.00017 0.00024 1.16595 D18 -3.07000 0.00000 0.00006 0.00015 0.00021 -3.06979 D19 -0.93453 0.00000 0.00007 0.00019 0.00026 -0.93427 D20 1.09035 0.00000 -0.00005 -0.00014 -0.00018 1.09017 D21 -2.04553 0.00000 -0.00002 -0.00014 -0.00016 -2.04569 D22 -1.00372 0.00000 -0.00005 -0.00008 -0.00013 -1.00384 D23 2.14359 0.00000 -0.00002 -0.00008 -0.00011 2.14348 D24 -3.06831 0.00000 -0.00002 -0.00013 -0.00015 -3.06845 D25 0.07900 0.00000 0.00001 -0.00013 -0.00013 0.07887 D26 -0.00571 -0.00001 -0.00014 0.00000 -0.00013 -0.00584 D27 3.13889 0.00001 0.00003 0.00007 0.00011 3.13900 D28 -3.14136 -0.00001 -0.00011 0.00000 -0.00011 -3.14147 D29 0.00324 0.00001 0.00006 0.00007 0.00013 0.00337 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.189865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9618 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7774 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9137 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5327 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.547 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7435 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7268 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7718 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.533 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.323 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6409 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.461 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1878 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8673 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8768 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0656 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2813 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2968 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6745 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7818 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8439 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3742 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6756 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6543 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4164 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4378 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.6124 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.5637 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8482 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6721 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3765 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2116 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9906 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6786 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6746 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2874 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0246 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.6222 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.7901 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8979 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5447 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4726 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2002 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5087 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8185 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.801 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5262 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3272 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8452 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9867 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.132578 -0.308673 -0.928908 2 1 0 -5.741115 -0.945353 -1.701310 3 1 0 -7.173465 -0.056842 -1.003095 4 6 0 -5.379963 0.136969 0.054793 5 1 0 -5.804646 0.776510 0.807401 6 6 0 -3.911004 -0.167217 0.212948 7 1 0 -3.581175 -0.810958 -0.594924 8 1 0 -3.745089 -0.700837 1.145497 9 6 0 -3.052358 1.127094 0.222018 10 1 0 -2.003436 0.844395 0.194146 11 1 0 -3.265696 1.702286 -0.671231 12 6 0 -3.305608 1.961061 1.454172 13 1 0 -3.051170 1.490145 2.389042 14 6 0 -3.805212 3.179061 1.452661 15 1 0 -4.070953 3.680589 0.540342 16 1 0 -3.966712 3.726099 2.362040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073484 1.824440 0.000000 4 C 1.316319 2.094218 2.091253 0.000000 5 H 2.073627 3.043432 2.417857 1.075075 0.000000 6 C 2.501847 2.760287 3.483475 1.508437 2.197698 7 H 2.621735 2.430534 3.693216 2.134558 3.070895 8 H 3.187013 3.485429 4.096943 2.136438 2.557077 9 C 3.588010 3.901748 4.459387 2.534967 2.835608 10 H 4.431775 4.556994 5.382826 3.452652 3.850960 11 H 3.511319 3.768123 4.298293 2.729001 3.080532 12 C 4.338493 4.933153 5.007036 3.096534 2.840188 13 H 4.872331 5.467946 5.558154 3.564137 3.254611 14 C 4.822115 5.541303 5.277019 3.699756 3.191606 15 H 4.724744 5.404977 5.096682 3.808741 3.392740 16 H 5.639211 6.440635 5.993166 4.494721 3.807227 6 7 8 9 10 6 C 0.000000 7 H 1.084365 0.000000 8 H 1.087163 1.751587 0.000000 9 C 1.553254 2.168661 2.161949 0.000000 10 H 2.159289 2.419108 2.515187 1.086708 0.000000 11 H 2.166388 2.534116 3.050461 1.083629 1.754468 12 C 2.537067 3.458153 2.715534 1.509251 2.128441 13 H 2.867324 3.805264 2.613107 2.197226 2.516408 14 C 3.570106 4.490329 3.892502 2.508354 3.206388 15 H 3.865021 4.658617 4.435008 2.767527 3.526823 16 H 4.447428 5.429288 4.596397 3.488634 4.105903 11 12 13 14 15 11 H 0.000000 12 C 2.141470 0.000000 13 H 3.075109 1.077258 0.000000 14 C 2.642510 1.316484 2.073120 0.000000 15 H 2.455612 2.092275 3.042318 1.074465 0.000000 16 H 3.713216 2.092043 2.416286 1.073454 1.825246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537649 -0.683612 -0.181383 2 1 0 3.142714 0.061122 -0.665610 3 1 0 2.954466 -1.671280 -0.125306 4 6 0 1.352394 -0.402076 0.317217 5 1 0 0.772616 -1.174001 0.790269 6 6 0 0.702839 0.958242 0.262491 7 1 0 1.362813 1.659521 -0.235997 8 1 0 0.536145 1.326163 1.271833 9 6 0 -0.659684 0.916530 -0.482081 10 1 0 -1.010220 1.936444 -0.615619 11 1 0 -0.515458 0.483018 -1.464689 12 6 0 -1.696979 0.135460 0.287197 13 1 0 -1.955657 0.539497 1.251731 14 6 0 -2.275720 -0.969834 -0.132938 15 1 0 -2.043129 -1.402400 -1.088587 16 1 0 -3.007285 -1.486342 0.458953 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066808 1.9304135 1.6596928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50522 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08679 1.10365 1.11574 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53731 1.59664 1.63881 1.66023 Alpha virt. eigenvalues -- 1.73923 1.77061 2.01320 2.08159 2.33003 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.399796 0.396776 0.544572 -0.038966 -0.080363 2 H 0.399796 0.472548 -0.021973 -0.054818 0.002189 -0.001840 3 H 0.396776 -0.021973 0.467846 -0.051771 -0.001940 0.002671 4 C 0.544572 -0.054818 -0.051771 5.290729 0.394984 0.265655 5 H -0.038966 0.002189 -0.001940 0.394984 0.441868 -0.039531 6 C -0.080363 -0.001840 0.002671 0.265655 -0.039531 5.462618 7 H 0.001973 0.002396 0.000058 -0.050612 0.002173 0.393966 8 H 0.000664 0.000083 -0.000066 -0.048372 -0.000048 0.383744 9 C 0.000541 0.000012 -0.000070 -0.090473 -0.001728 0.248863 10 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044832 11 H 0.000863 0.000046 -0.000011 -0.000313 0.000339 -0.041346 12 C 0.000198 -0.000001 0.000001 -0.000174 0.004261 -0.091472 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039 14 C 0.000054 0.000000 0.000000 0.000109 0.001675 0.000614 15 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.001973 0.000664 0.000541 -0.000026 0.000863 0.000198 2 H 0.002396 0.000083 0.000012 -0.000001 0.000046 -0.000001 3 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001 4 C -0.050612 -0.048372 -0.090473 0.004085 -0.000313 -0.000174 5 H 0.002173 -0.000048 -0.001728 0.000020 0.000339 0.004261 6 C 0.393966 0.383744 0.248863 -0.044832 -0.041346 -0.091472 7 H 0.491666 -0.023283 -0.037503 -0.002191 -0.000746 0.003525 8 H -0.023283 0.514262 -0.048718 -0.000458 0.003157 -0.001453 9 C -0.037503 -0.048718 5.455943 0.386853 0.388730 0.270162 10 H -0.002191 -0.000458 0.386853 0.503822 -0.021919 -0.048695 11 H -0.000746 0.003157 0.388730 -0.021919 0.489423 -0.048858 12 C 0.003525 -0.001453 0.270162 -0.048695 -0.048858 5.288902 13 H -0.000037 0.001978 -0.040631 -0.000655 0.002209 0.397755 14 C -0.000048 0.000180 -0.078904 0.001061 0.001849 0.541980 15 H 0.000000 0.000006 -0.001786 0.000055 0.002247 -0.054375 16 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051577 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000067 0.000002 5 H 0.000078 0.001675 0.000050 0.000035 6 C 0.000039 0.000614 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001978 0.000180 0.000006 0.000000 9 C -0.040631 -0.078904 -0.001786 0.002579 10 H -0.000655 0.001061 0.000055 -0.000063 11 H 0.002209 0.001849 0.002247 0.000054 12 C 0.397755 0.541980 -0.054375 -0.051577 13 H 0.460399 -0.041053 0.002298 -0.002096 14 C -0.041053 5.195646 0.399407 0.395991 15 H 0.002298 0.399407 0.464948 -0.021371 16 H -0.002096 0.395991 -0.021371 0.466349 Mulliken charges: 1 1 C -0.421816 2 H 0.201564 3 H 0.208479 4 C -0.203822 5 H 0.234542 6 C -0.458716 7 H 0.218664 8 H 0.218323 9 C -0.453870 10 H 0.222942 11 H 0.224274 12 C -0.210179 13 H 0.219561 14 C -0.418561 15 H 0.208449 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011773 4 C 0.030720 6 C -0.021729 9 C -0.006654 12 C 0.009383 14 C 0.000054 Electronic spatial extent (au): = 771.9950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2968 Z= 0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0500 YY= -37.4374 ZZ= -39.2188 XY= 0.8899 XZ= -2.1015 YZ= 0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4646 ZZ= -0.3167 XY= 0.8899 XZ= -2.1015 YZ= 0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7542 YYY= -0.4748 ZZZ= 0.0855 XYY= 0.1289 XXY= -4.9248 XXZ= -1.0522 XZZ= -4.0054 YZZ= 0.8152 YYZ= -0.1321 XYZ= -1.8092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7644 YYYY= -212.9234 ZZZZ= -90.0043 XXXY= 11.2153 XXXZ= -30.2881 YYYX= -2.8045 YYYZ= -1.4221 ZZZX= -2.5802 ZZZY= 2.9700 XXYY= -148.5183 XXZZ= -145.8590 YYZZ= -50.9644 XXYZ= -1.3010 YYXZ= 0.0212 ZZXY= 3.3535 N-N= 2.176657462088D+02 E-N=-9.735482200147D+02 KE= 2.312809775523D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|LMK112|19-Jan-2015 |0||# opt hf/3-21g geom=connectivity||hexadiene 4th try gauche Livia|| 0,1|C,-6.13257802,-0.3086730157,-0.9289078005|H,-5.7411149305,-0.94535 2512,-1.7013096678|H,-7.1734648596,-0.0568420349,-1.0030946471|C,-5.37 99625322,0.1369691985,0.0547932958|H,-5.8046463603,0.7765102797,0.8074 007926|C,-3.9110038135,-0.1672174864,0.2129484651|H,-3.5811745097,-0.8 109583713,-0.5949239168|H,-3.7450885815,-0.7008371177,1.1454967557|C,- 3.0523576476,1.1270941298,0.2220181026|H,-2.003435647,0.8443945568,0.1 941464303|H,-3.2656962802,1.7022857957,-0.6712306716|C,-3.3056075007,1 .9610613027,1.4541716111|H,-3.0511701577,1.4901445285,2.3890423349|C,- 3.8052121334,3.1790611143,1.452661191|H,-4.0709534563,3.6805891309,0.5 403420531|H,-3.9667123099,3.7260993211,2.3620401116||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6926612|RMSD=2.321e-009|RMSF=6.089e-006|Dipo le=0.1241131,-0.0323542,0.0386675|Quadrupole=-0.520301,-0.4556057,0.97 59067,-1.6517035,0.1751638,0.6357859|PG=C01 [X(C6H10)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 19 15:40:06 2015.