Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5316. 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 18-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.6154 0.55133 0.11369 H -4.47464 1.00337 1.07325 C -3.52428 -0.36251 -0.47448 H -3.54569 -0.3017 -1.54254 H -3.70351 -1.37283 -0.1711 C -2.14439 0.09021 0.0379 H -1.96515 1.10053 -0.26548 H -2.12297 0.0294 1.10596 C -1.05327 -0.82363 -0.55028 H -1.19402 -1.27567 -1.50983 C 0.08519 -1.05529 0.14745 H 0.8433 -1.69023 -0.26122 H 0.22594 -0.60325 1.107 C -5.75385 0.78299 -0.58403 H -6.51197 1.41793 -0.17536 H -5.89461 0.33095 -1.54359 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 30.0 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -90.0 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 179.9999 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,11) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -90.0 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 90.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -30.0 estimate D2E/DX2 ! ! D26 D(6,9,11,12) -179.9998 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0002 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.615395 0.551331 0.113694 2 1 0 -4.474639 1.003370 1.073250 3 6 0 -3.524278 -0.362514 -0.474482 4 1 0 -3.545690 -0.301699 -1.542538 5 1 0 -3.703509 -1.372828 -0.171100 6 6 0 -2.144385 0.090211 0.037900 7 1 0 -1.965154 1.100526 -0.265483 8 1 0 -2.122973 0.029397 1.105955 9 6 0 -1.053268 -0.823634 -0.550276 10 1 0 -1.194024 -1.275672 -1.509833 11 6 0 0.085189 -1.055291 0.147447 12 1 0 0.843304 -1.690233 -0.261222 13 1 0 0.225944 -0.603253 1.107004 14 6 0 -5.753852 0.782989 -0.584030 15 1 0 -6.511966 1.417931 -0.175361 16 1 0 -5.894608 0.330950 -1.543587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.845902 2.148263 2.468846 3.024610 8 H 2.732978 2.545589 2.148263 3.024610 2.468846 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 H 4.204707 4.756972 2.708485 2.545589 2.845902 11 C 4.967682 5.087949 3.727598 4.075197 3.815302 12 H 5.912915 6.108750 4.569911 4.778395 4.558769 13 H 5.075263 4.967682 4.077159 4.619116 4.203142 14 C 1.355200 2.105120 2.509019 2.640315 3.003658 15 H 2.105120 2.425200 3.490808 3.691219 3.959266 16 H 2.105120 3.052261 2.691159 2.432624 3.096368 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 2.272510 2.790944 3.067328 1.070000 0.000000 11 C 2.509019 3.003658 2.640315 1.355200 2.105120 12 H 3.490808 3.959266 3.691219 2.105120 2.425200 13 H 2.691159 3.096368 2.432624 2.105120 3.052261 14 C 3.727598 3.815302 4.075197 4.967682 5.087949 15 H 4.569911 4.558768 4.778395 5.912915 6.108750 16 H 4.077159 4.203142 4.619116 5.075263 4.967682 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 7.052906 6.367042 0.000000 15 H 7.052906 7.985490 7.150461 1.070000 0.000000 16 H 6.367042 7.150461 6.734948 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781064 0.687482 0.331985 2 1 0 -1.640307 1.139521 1.291542 3 6 0 -0.689946 -0.226363 -0.256191 4 1 0 -0.711359 -0.165548 -1.324247 5 1 0 -0.869177 -1.236677 0.047191 6 6 0 0.689946 0.226363 0.256191 7 1 0 0.869177 1.236677 -0.047191 8 1 0 0.711359 0.165548 1.324247 9 6 0 1.781064 -0.687482 -0.331985 10 1 0 1.640307 -1.139521 -1.291542 11 6 0 2.919520 -0.919140 0.365739 12 1 0 3.677635 -1.554082 -0.042930 13 1 0 3.060276 -0.467102 1.325296 14 6 0 -2.919520 0.919140 -0.365739 15 1 0 -3.677635 1.554082 0.042930 16 1 0 -3.060276 0.467102 -1.325296 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753056 1.3077883 1.2564106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294547 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278820 0.398196 0.277539 -0.045351 -0.045504 -0.079870 2 H 0.398196 0.446657 -0.032422 0.001724 0.001060 -0.002282 3 C 0.277539 -0.032422 5.451121 0.392744 0.382889 0.235494 4 H -0.045351 0.001724 0.392744 0.490198 -0.022753 -0.044334 5 H -0.045504 0.001060 0.382889 -0.022753 0.492632 -0.046820 6 C -0.079870 -0.002282 0.235494 -0.044334 -0.046820 5.451121 7 H 0.000297 0.000477 -0.046820 -0.001510 0.003303 0.382889 8 H -0.001007 0.001669 -0.044334 0.003005 -0.001510 0.392744 9 C 0.004563 0.000020 -0.079870 -0.001007 0.000297 0.277539 10 H 0.000020 0.000001 -0.002282 0.001669 0.000477 -0.032422 11 C -0.000074 0.000000 0.002974 0.000064 0.000133 -0.085311 12 H 0.000000 0.000000 -0.000074 0.000001 -0.000003 0.002666 13 H 0.000000 0.000000 0.000020 0.000001 0.000007 -0.001583 14 C 0.540405 -0.038773 -0.085311 -0.000133 -0.001327 0.002974 15 H -0.051049 -0.001300 0.002666 0.000062 -0.000059 -0.000074 16 H -0.054113 0.001977 -0.001583 0.001584 0.000271 0.000020 7 8 9 10 11 12 1 C 0.000297 -0.001007 0.004563 0.000020 -0.000074 0.000000 2 H 0.000477 0.001669 0.000020 0.000001 0.000000 0.000000 3 C -0.046820 -0.044334 -0.079870 -0.002282 0.002974 -0.000074 4 H -0.001510 0.003005 -0.001007 0.001669 0.000064 0.000001 5 H 0.003303 -0.001510 0.000297 0.000477 0.000133 -0.000003 6 C 0.382889 0.392744 0.277539 -0.032422 -0.085311 0.002666 7 H 0.492632 -0.022753 -0.045504 0.001060 -0.001327 -0.000059 8 H -0.022753 0.490198 -0.045351 0.001724 -0.000133 0.000062 9 C -0.045504 -0.045351 5.278820 0.398196 0.540405 -0.051049 10 H 0.001060 0.001724 0.398196 0.446657 -0.038773 -0.001300 11 C -0.001327 -0.000133 0.540405 -0.038773 5.213514 0.393662 12 H -0.000059 0.000062 -0.051049 -0.001300 0.393662 0.465117 13 H 0.000271 0.001584 -0.054113 0.001977 0.400332 -0.018968 14 C 0.000133 0.000064 -0.000074 0.000000 0.000000 0.000000 15 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.000007 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.540405 -0.051049 -0.054113 2 H 0.000000 -0.038773 -0.001300 0.001977 3 C 0.000020 -0.085311 0.002666 -0.001583 4 H 0.000001 -0.000133 0.000062 0.001584 5 H 0.000007 -0.001327 -0.000059 0.000271 6 C -0.001583 0.002974 -0.000074 0.000020 7 H 0.000271 0.000133 -0.000003 0.000007 8 H 0.001584 0.000064 0.000001 0.000001 9 C -0.054113 -0.000074 0.000000 0.000000 10 H 0.001977 0.000000 0.000000 0.000000 11 C 0.400332 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.463262 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.393662 0.400332 15 H 0.000000 0.393662 0.465117 -0.018968 16 H 0.000000 0.400332 -0.018968 0.463262 Mulliken charges: 1 1 C -0.222873 2 H 0.222995 3 C -0.452752 4 H 0.224036 5 H 0.236906 6 C -0.452752 7 H 0.236906 8 H 0.224036 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.209944 13 H 0.207209 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000122 3 C 0.008191 6 C 0.008191 9 C 0.000122 11 C -0.008312 14 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0461 YY= -40.5079 ZZ= -37.0813 XY= -1.2636 XZ= 0.8821 YZ= 2.3174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8343 YY= -1.2961 ZZ= 2.1305 XY= -1.2636 XZ= 0.8821 YZ= 2.3174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.1635 YYYY= -182.8926 ZZZZ= -93.8307 XXXY= 109.6396 XXXZ= -15.4833 YYYX= 159.9616 YYYZ= 3.3725 ZZZX= -28.5054 ZZZY= 1.4596 XXYY= -196.1803 XXZZ= -184.6789 YYZZ= -46.4312 XXYZ= 10.1090 YYXZ= -21.3128 ZZXY= 50.1421 N-N= 2.109458800632D+02 E-N=-9.599511005838D+02 KE= 2.311246842274D+02 Symmetry AG KE= 1.171338531448D+02 Symmetry AU KE= 1.139908310826D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039994347 -0.005559033 -0.045994697 2 1 0.003447833 -0.001375152 0.003332906 3 6 -0.005352726 0.026711161 0.025457104 4 1 -0.002156361 -0.001031976 -0.009169801 5 1 -0.000803476 -0.010746460 0.002288171 6 6 0.005352726 -0.026711161 -0.025457104 7 1 0.000803476 0.010746460 -0.002288171 8 1 0.002156361 0.001031976 0.009169801 9 6 0.039994347 0.005559033 0.045994697 10 1 -0.003447833 0.001375152 -0.003332906 11 6 -0.042655119 0.003664392 -0.033676127 12 1 0.004725282 -0.000180411 0.003421724 13 1 0.004328222 -0.001633930 0.002486305 14 6 0.042655119 -0.003664392 0.033676127 15 1 -0.004725282 0.000180411 -0.003421724 16 1 -0.004328222 0.001633930 -0.002486305 ------------------------------------------------------------------- Cartesian Forces: Max 0.045994697 RMS 0.018709224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840186 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786207D-02 EMin= 2.36823895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012007 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R2 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A2 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A3 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A4 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A10 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A13 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A14 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A15 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A20 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D2 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D3 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D4 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D5 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D6 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D7 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D8 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D9 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D10 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D11 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D12 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D23 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D24 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D25 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D26 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D27 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D29 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.101005 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651413 0.534051 0.075673 2 1 0 -4.502610 0.962773 1.048982 3 6 0 -3.537816 -0.359612 -0.458458 4 1 0 -3.571367 -0.336335 -1.540164 5 1 0 -3.710242 -1.379597 -0.131411 6 6 0 -2.130847 0.087310 0.021876 7 1 0 -1.958421 1.107295 -0.305171 8 1 0 -2.097296 0.064033 1.103581 9 6 0 -1.017250 -0.806353 -0.512255 10 1 0 -1.166054 -1.235075 -1.485565 11 6 0 0.091674 -1.065792 0.143809 12 1 0 0.854075 -1.693621 -0.275427 13 1 0 0.262674 -0.656702 1.120781 14 6 0 -5.760337 0.793490 -0.580392 15 1 0 -6.522738 1.421319 -0.161156 16 1 0 -5.931338 0.384400 -1.557364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073907 0.000000 3 C 1.524476 2.225288 0.000000 4 H 2.129553 3.042790 1.082476 0.000000 5 H 2.142600 2.740050 1.084924 1.758484 0.000000 6 C 2.560415 2.728853 1.552424 2.166689 2.160972 7 H 2.779542 2.885743 2.160972 2.492161 3.046917 8 H 2.793031 2.568316 2.166689 3.053288 2.492161 9 C 3.917841 4.208919 2.560415 2.793031 2.779542 10 H 4.208919 4.731498 2.728853 2.568316 2.885743 11 C 5.006097 5.103122 3.746280 4.097040 3.824759 12 H 5.949470 6.124097 4.593668 4.798575 4.577373 13 H 5.163177 5.033467 4.126256 4.677941 4.227840 14 C 1.314322 2.065283 2.506813 2.643720 3.021055 15 H 2.084512 2.399087 3.488534 3.701568 3.969402 16 H 2.080243 3.028006 2.736803 2.467634 3.174632 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.082476 1.758484 0.000000 9 C 1.524476 2.142600 2.129553 0.000000 10 H 2.225288 2.740050 3.042790 1.073907 0.000000 11 C 2.506813 3.021055 2.643720 1.314322 2.065283 12 H 3.488534 3.969402 3.701568 2.084512 2.399087 13 H 2.736803 3.174632 2.467634 2.080243 3.028006 14 C 3.746280 3.824759 4.097040 5.006097 5.103122 15 H 4.593668 4.577373 4.798575 5.949470 6.124097 16 H 4.126256 4.227840 4.677941 5.163177 5.033467 11 12 13 14 15 11 C 0.000000 12 H 1.072933 0.000000 13 H 1.072879 1.836941 0.000000 14 C 6.182833 7.073130 6.424462 0.000000 15 H 7.073130 8.008326 7.211336 1.072933 0.000000 16 H 6.424462 7.211336 6.828041 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817081 0.670202 0.293964 2 1 0 -1.668278 1.098924 1.267273 3 6 0 -0.703484 -0.223461 -0.240167 4 1 0 -0.737035 -0.200184 -1.321872 5 1 0 -0.875911 -1.243446 0.086880 6 6 0 0.703484 0.223461 0.240167 7 1 0 0.875911 1.243446 -0.086880 8 1 0 0.737035 0.200184 1.321872 9 6 0 1.817081 -0.670202 -0.293964 10 1 0 1.668278 -1.098924 -1.267273 11 6 0 2.926005 -0.929641 0.362101 12 1 0 3.688407 -1.557470 -0.057136 13 1 0 3.097006 -0.520551 1.339073 14 6 0 -2.926005 0.929641 -0.362101 15 1 0 -3.688407 1.557470 0.057136 16 1 0 -3.097006 0.520551 -1.339073 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487294420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000030 0.001217 -0.000559 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005557782 -0.002833439 -0.001843203 2 1 0.001225026 -0.001058357 0.002486441 3 6 -0.000220840 0.005257235 0.004811466 4 1 0.000602227 -0.002763754 -0.001588654 5 1 0.000444090 -0.001065816 -0.000233182 6 6 0.000220840 -0.005257235 -0.004811466 7 1 -0.000444090 0.001065816 0.000233182 8 1 -0.000602227 0.002763754 0.001588654 9 6 -0.005557782 0.002833439 0.001843203 10 1 -0.001225026 0.001058357 -0.002486441 11 6 -0.001232986 -0.001000947 -0.000624757 12 1 0.001351997 0.000534873 0.001626223 13 1 0.002797569 -0.001032784 0.001402182 14 6 0.001232986 0.001000947 0.000624757 15 1 -0.001351997 -0.000534873 -0.001626223 16 1 -0.002797569 0.001032784 -0.001402182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005557782 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843755 RMS 0.001850574 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125224D-03 EMin= 2.34634097D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693772 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384255 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R2 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R9 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R13 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A2 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A3 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A4 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A10 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A13 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A14 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A15 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A19 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A20 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D2 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D3 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D4 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D5 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D6 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D7 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D8 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D9 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D10 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D11 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D12 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D19 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D23 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D24 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D25 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.240326 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.646188 0.489403 0.093614 2 1 0 -4.526503 0.848356 1.102116 3 6 0 -3.532454 -0.397895 -0.420697 4 1 0 -3.591415 -0.463510 -1.502801 5 1 0 -3.657243 -1.402146 -0.022793 6 6 0 -2.136210 0.125592 -0.015885 7 1 0 -2.011420 1.129843 -0.413790 8 1 0 -2.077248 0.191208 1.066218 9 6 0 -1.022475 -0.761706 -0.530197 10 1 0 -1.142160 -1.120659 -1.538699 11 6 0 0.052735 -1.087444 0.153156 12 1 0 0.826413 -1.699664 -0.269151 13 1 0 0.206655 -0.754905 1.163834 14 6 0 -5.721399 0.815142 -0.589739 15 1 0 -6.495077 1.427361 -0.167432 16 1 0 -5.875319 0.482603 -1.600417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077149 0.000000 3 C 1.514008 2.204595 0.000000 4 H 2.137552 3.062838 1.085693 0.000000 5 H 2.137644 2.661915 1.087391 1.753794 0.000000 6 C 2.538571 2.736022 1.545124 2.162310 2.155823 7 H 2.758555 2.950059 2.155823 2.494214 3.045091 8 H 2.763030 2.536136 2.162310 3.053067 2.494214 9 C 3.884033 4.187477 2.538571 2.763030 2.758555 10 H 4.187477 4.722785 2.736022 2.536136 2.950059 11 C 4.956801 5.061351 3.695723 4.051089 3.727457 12 H 5.905335 6.084940 4.551625 4.750493 4.500265 13 H 5.122867 4.997704 4.076657 4.649860 4.093497 14 C 1.314973 2.071534 2.508289 2.646783 3.081968 15 H 2.089569 2.412941 3.488960 3.713469 4.010029 16 H 2.092976 3.042493 2.766953 2.474040 3.310745 6 7 8 9 10 6 C 0.000000 7 H 1.087391 0.000000 8 H 1.085693 1.753794 0.000000 9 C 1.514008 2.137644 2.137552 0.000000 10 H 2.204595 2.661915 3.062838 1.077149 0.000000 11 C 2.508289 3.081968 2.646783 1.314973 2.071534 12 H 3.488960 4.010029 3.713469 2.089569 2.412941 13 H 2.766953 3.310745 2.474040 2.092976 3.042493 14 C 3.695723 3.727457 4.051089 4.956801 5.061351 15 H 4.551625 4.500265 4.750493 5.905335 6.084940 16 H 4.076657 4.093497 4.649860 5.122867 4.997704 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.075055 1.824860 0.000000 14 C 6.124733 7.021458 6.378236 0.000000 15 H 7.021458 7.961963 7.172710 1.073188 0.000000 16 H 6.378236 7.172710 6.794330 1.075055 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811857 0.625554 0.311905 2 1 0 -1.692171 0.984508 1.320408 3 6 0 -0.698122 -0.261744 -0.202406 4 1 0 -0.757084 -0.327359 -1.284510 5 1 0 -0.822912 -1.265995 0.195498 6 6 0 0.698122 0.261744 0.202406 7 1 0 0.822912 1.265995 -0.195498 8 1 0 0.757084 0.327359 1.284510 9 6 0 1.811857 -0.625554 -0.311905 10 1 0 1.692171 -0.984508 -1.320408 11 6 0 2.887067 -0.951293 0.371447 12 1 0 3.660745 -1.563513 -0.050859 13 1 0 3.040987 -0.618754 1.382126 14 6 0 -2.887067 0.951293 -0.371447 15 1 0 -3.660745 1.563513 0.050859 16 1 0 -3.040987 0.618754 -1.382126 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869117 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260055854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 -0.000297 -0.000162 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495142 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001828591 -0.001908648 0.000708588 2 1 -0.000567815 -0.000834694 0.000232403 3 6 -0.001246579 0.000391095 -0.000515523 4 1 -0.000472935 -0.000934617 0.000500882 5 1 0.000371070 0.000541346 0.000284470 6 6 0.001246579 -0.000391095 0.000515523 7 1 -0.000371070 -0.000541346 -0.000284470 8 1 0.000472935 0.000934617 -0.000500882 9 6 -0.001828591 0.001908648 -0.000708588 10 1 0.000567815 0.000834694 -0.000232403 11 6 0.000678942 -0.001218500 0.001162814 12 1 -0.000021622 -0.000388860 0.000165413 13 1 0.000013196 0.000018960 -0.000331356 14 6 -0.000678942 0.001218500 -0.001162814 15 1 0.000021622 0.000388860 -0.000165413 16 1 -0.000013196 -0.000018960 0.000331356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908648 RMS 0.000816025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459774 RMS 0.000504086 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38466474D-03 EMin= 1.23155130D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845475 RMS(Int)= 0.03608747 Iteration 2 RMS(Cart)= 0.04752536 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R2 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R9 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R13 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A2 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A3 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A4 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A10 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A13 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A14 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A15 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A20 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D2 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D3 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D4 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D5 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D6 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D7 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D8 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D9 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D10 -0.02779 0.00026 -0.01233 0.02983 0.01750 -0.01029 D11 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D12 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D19 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D23 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D24 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D25 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D26 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02983 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.376646 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.654679 0.398371 0.143175 2 1 0 -4.611237 0.653593 1.190075 3 6 0 -3.521964 -0.463714 -0.347544 4 1 0 -3.635024 -0.662823 -1.409694 5 1 0 -3.551806 -1.424584 0.161795 6 6 0 -2.146699 0.191411 -0.089039 7 1 0 -2.116857 1.152281 -0.598377 8 1 0 -2.033640 0.390520 0.973111 9 6 0 -1.013985 -0.670674 -0.579758 10 1 0 -1.057426 -0.925896 -1.626658 11 6 0 -0.021100 -1.118474 0.159550 12 1 0 0.761689 -1.730280 -0.247571 13 1 0 0.056699 -0.903570 1.210424 14 6 0 -5.647563 0.846172 -0.596133 15 1 0 -6.430353 1.457977 -0.189012 16 1 0 -5.725362 0.631268 -1.647007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078436 0.000000 3 C 1.505669 2.190699 0.000000 4 H 2.139447 3.073230 1.086549 0.000000 5 H 2.130690 2.549230 1.087928 1.748365 0.000000 6 C 2.527196 2.814905 1.545111 2.165400 2.156080 7 H 2.749330 3.109531 2.156080 2.501533 3.045845 8 H 2.749309 2.600056 2.165400 3.058059 2.501533 9 C 3.862660 4.222111 2.527196 2.749309 2.749330 10 H 4.222111 4.801910 2.814905 2.600056 3.109531 11 C 4.875565 5.027083 3.597486 3.966181 3.543951 12 H 5.832742 6.051282 4.468095 4.671304 4.343647 13 H 5.003114 4.920854 3.927794 4.533409 3.793730 14 C 1.316405 2.074029 2.509137 2.643721 3.181664 15 H 2.094309 2.420350 3.489520 3.715067 4.088796 16 H 2.098894 3.048083 2.782544 2.469920 3.496088 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.086549 1.748365 0.000000 9 C 1.505669 2.130690 2.139447 0.000000 10 H 2.190699 2.549230 3.073230 1.078436 0.000000 11 C 2.509137 3.181664 2.643721 1.316405 2.074029 12 H 3.489520 4.088796 3.715067 2.094309 2.420350 13 H 2.782544 3.496088 2.469920 2.098894 3.048083 14 C 3.597486 3.543951 3.966181 4.875565 5.027083 15 H 4.468095 4.343647 4.671304 5.832742 6.051282 16 H 3.927794 3.793730 4.533409 5.003114 4.920854 11 12 13 14 15 11 C 0.000000 12 H 1.073691 0.000000 13 H 1.075441 1.818299 0.000000 14 C 6.007327 6.916510 6.234088 0.000000 15 H 6.916510 7.867266 7.043945 1.073691 0.000000 16 H 6.234088 7.043945 6.629696 1.075441 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820347 0.534522 0.361467 2 1 0 -1.776905 0.789744 1.408367 3 6 0 -0.687633 -0.327563 -0.129253 4 1 0 -0.800692 -0.526671 -1.191403 5 1 0 -0.717474 -1.288432 0.380086 6 6 0 0.687633 0.327563 0.129253 7 1 0 0.717474 1.288432 -0.380086 8 1 0 0.800692 0.526671 1.191403 9 6 0 1.820347 -0.534522 -0.361467 10 1 0 1.776905 -0.789744 -1.408367 11 6 0 2.813231 -0.982323 0.377842 12 1 0 3.596021 -1.594129 -0.029280 13 1 0 2.891031 -0.767419 1.428715 14 6 0 -2.813231 0.982323 -0.377842 15 1 0 -3.596021 1.594129 0.029280 16 1 0 -2.891031 0.767419 -1.428715 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481249 1.3424843 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512956584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002113 -0.001560 -0.001448 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174740 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188467 0.001627411 0.001528973 2 1 -0.001137070 -0.000455087 -0.000715219 3 6 -0.001561784 -0.004387846 -0.002784729 4 1 -0.000317989 0.000863350 0.000779925 5 1 0.000873049 0.001135346 0.000260647 6 6 0.001561784 0.004387846 0.002784729 7 1 -0.000873049 -0.001135346 -0.000260647 8 1 0.000317989 -0.000863350 -0.000779925 9 6 0.001188467 -0.001627411 -0.001528973 10 1 0.001137070 0.000455087 0.000715219 11 6 0.000096693 -0.001284788 0.001261204 12 1 -0.000598400 0.000047837 -0.000939336 13 1 -0.000918070 0.001269183 -0.000739267 14 6 -0.000096693 0.001284788 -0.001261204 15 1 0.000598400 -0.000047837 0.000939336 16 1 0.000918070 -0.001269183 0.000739267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387846 RMS 0.001427773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002317682 RMS 0.000813552 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11534908D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699729 RMS(Int)= 0.00211510 Iteration 2 RMS(Cart)= 0.00283420 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R2 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R9 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R13 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A2 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A3 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A4 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A10 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A13 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A14 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A15 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A20 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D2 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D3 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D4 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D5 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D6 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D7 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D8 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D9 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D10 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D11 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D12 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D19 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D20 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14375 -1.99257 D22 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D23 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D24 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D25 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.179191 0.001800 NO RMS Displacement 0.077212 0.001200 NO Predicted change in Energy=-3.346241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.657154 0.363416 0.170776 2 1 0 -4.671406 0.558800 1.230493 3 6 0 -3.514855 -0.494014 -0.310106 4 1 0 -3.652350 -0.747545 -1.356624 5 1 0 -3.491049 -1.424940 0.249882 6 6 0 -2.153808 0.221711 -0.126477 7 1 0 -2.177614 1.152637 -0.686465 8 1 0 -2.016314 0.475243 0.920041 9 6 0 -1.011509 -0.635718 -0.607359 10 1 0 -0.997257 -0.831103 -1.667076 11 6 0 -0.068755 -1.139606 0.159708 12 1 0 0.725257 -1.742525 -0.238419 13 1 0 -0.038125 -0.959001 1.218945 14 6 0 -5.599908 0.867303 -0.596291 15 1 0 -6.393920 1.470223 -0.198164 16 1 0 -5.630539 0.686699 -1.655528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077673 0.000000 3 C 1.507077 2.195330 0.000000 4 H 2.139350 3.072164 1.085533 0.000000 5 H 2.136416 2.508000 1.086635 1.750926 0.000000 6 C 2.524912 2.879809 1.548687 2.167567 2.154372 7 H 2.739681 3.200995 2.154372 2.496928 3.040684 8 H 2.747351 2.674487 2.167567 3.058599 2.496928 9 C 3.859337 4.266078 2.524912 2.747351 2.739681 10 H 4.266078 4.881302 2.879809 2.674487 3.200995 11 C 4.828312 5.021510 3.537389 3.910898 3.435352 12 H 5.794202 6.047956 4.420687 4.626425 4.256352 13 H 4.917609 4.875567 3.826469 4.443072 3.616472 14 C 1.315706 2.072301 2.506498 2.641747 3.227642 15 H 2.092247 2.416362 3.487087 3.711702 4.124242 16 H 2.094607 3.043914 2.771346 2.461632 3.559076 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.085533 1.750926 0.000000 9 C 1.507077 2.136416 2.139350 0.000000 10 H 2.195330 2.508000 3.072164 1.077673 0.000000 11 C 2.506498 3.227642 2.641747 1.315706 2.072301 12 H 3.487087 4.124242 3.711702 2.092247 2.416362 13 H 2.771346 3.559076 2.461632 2.094607 3.043914 14 C 3.537389 3.435352 3.910898 4.828312 5.021510 15 H 4.420687 4.256352 4.626425 5.794202 6.047956 16 H 3.826469 3.616472 4.443072 4.917609 4.875567 11 12 13 14 15 11 C 0.000000 12 H 1.073532 0.000000 13 H 1.074960 1.822243 0.000000 14 C 5.932358 6.851788 6.128940 0.000000 15 H 6.851788 7.810637 6.950213 1.073532 0.000000 16 H 6.128940 6.950213 6.499694 1.074960 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822822 0.499567 0.389068 2 1 0 -1.837075 0.694952 1.448785 3 6 0 -0.680523 -0.357863 -0.091814 4 1 0 -0.818018 -0.611394 -1.138332 5 1 0 -0.656718 -1.288789 0.468173 6 6 0 0.680523 0.357863 0.091814 7 1 0 0.656718 1.288789 -0.468173 8 1 0 0.818018 0.611394 1.138332 9 6 0 1.822822 -0.499567 -0.389068 10 1 0 1.837075 -0.694952 -1.448785 11 6 0 2.765577 -1.003455 0.378000 12 1 0 3.559589 -1.606374 -0.020127 13 1 0 2.796207 -0.822850 1.437237 14 6 0 -2.765577 1.003455 -0.378000 15 1 0 -3.559589 1.606374 0.020127 16 1 0 -2.796207 0.822850 -1.437237 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220126 1.3653892 1.3484934 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938123654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000465 -0.001238 0.000407 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458170 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170431 -0.000806798 0.001654976 2 1 0.000164514 0.000619330 -0.000565781 3 6 -0.000865247 -0.001943318 -0.001111920 4 1 -0.000029852 0.000590693 0.000290349 5 1 0.000013113 0.000682567 -0.000117469 6 6 0.000865247 0.001943318 0.001111920 7 1 -0.000013113 -0.000682567 0.000117469 8 1 0.000029852 -0.000590693 -0.000290349 9 6 0.001170431 0.000806798 -0.001654976 10 1 -0.000164514 -0.000619330 0.000565781 11 6 0.001238402 0.000367604 0.000737091 12 1 -0.000556936 -0.000477462 -0.000230476 13 1 -0.000678813 0.000003632 -0.000154072 14 6 -0.001238402 -0.000367604 -0.000737091 15 1 0.000556936 0.000477462 0.000230476 16 1 0.000678813 -0.000003632 0.000154072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943318 RMS 0.000802441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032706 RMS 0.000475295 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354240 trying DSYEV. Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03234 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48902060D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86283 0.14358 -0.00642 Iteration 1 RMS(Cart)= 0.00877880 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 5.81D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R2 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R5 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R6 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R8 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R9 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R13 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A2 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A3 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A4 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A10 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A13 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A14 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A15 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A20 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D2 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D3 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D4 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D5 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D6 1.99257 -0.00020 0.01784 -0.02822 -0.01039 1.98218 D7 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D8 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D9 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D10 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D11 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D12 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D19 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01784 0.02822 0.01039 -1.98218 D22 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D23 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D24 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D25 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D26 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.022664 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.661379 0.352787 0.175872 2 1 0 -4.668541 0.561898 1.232426 3 6 0 -3.514115 -0.498598 -0.310465 4 1 0 -3.652142 -0.745099 -1.357914 5 1 0 -3.482462 -1.430194 0.245994 6 6 0 -2.154548 0.226296 -0.126118 7 1 0 -2.186201 1.157891 -0.682577 8 1 0 -2.016521 0.472796 0.921331 9 6 0 -1.007285 -0.625090 -0.612455 10 1 0 -1.000122 -0.834201 -1.669008 11 6 0 -0.069234 -1.133182 0.158425 12 1 0 0.713264 -1.753449 -0.235351 13 1 0 -0.046059 -0.952719 1.217692 14 6 0 -5.599429 0.860880 -0.595008 15 1 0 -6.381927 1.481147 -0.201231 16 1 0 -5.622604 0.680416 -1.654275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077072 0.000000 3 C 1.509170 2.199514 0.000000 4 H 2.139255 3.074275 1.084879 0.000000 5 H 2.138641 2.519576 1.085596 1.752331 0.000000 6 C 2.528122 2.877226 1.551734 2.168805 2.155407 7 H 2.740735 3.191309 2.155407 2.495282 3.039855 8 H 2.750524 2.671690 2.168805 3.058346 2.495282 9 C 3.863950 4.268176 2.528122 2.750524 2.740735 10 H 4.268176 4.881056 2.877226 2.671690 3.191309 11 C 4.826614 5.018008 3.534086 3.909875 3.427245 12 H 5.787238 6.039787 4.410332 4.618840 4.235599 13 H 4.908249 4.864321 3.816923 4.436292 3.602922 14 C 1.316189 2.072548 2.505530 2.636877 3.230767 15 H 2.091815 2.415798 3.486497 3.707534 4.133136 16 H 2.093020 3.042585 2.764349 2.450029 3.556108 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084879 1.752331 0.000000 9 C 1.509170 2.138641 2.139255 0.000000 10 H 2.199514 2.519576 3.074275 1.077072 0.000000 11 C 2.505530 3.230767 2.636877 1.316189 2.072548 12 H 3.486497 4.133136 3.707534 2.091815 2.415798 13 H 2.764349 3.556108 2.450029 2.093020 3.042585 14 C 3.534086 3.427245 3.909875 4.826614 5.018008 15 H 4.410332 4.235599 4.618840 5.787238 6.039787 16 H 3.816923 3.602922 4.436292 4.908249 4.864321 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074779 1.824576 0.000000 14 C 5.926804 6.842088 6.116776 0.000000 15 H 6.842088 7.797789 6.933993 1.073356 0.000000 16 H 6.116776 6.933993 6.481757 1.074779 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827047 0.488939 0.394163 2 1 0 -1.834209 0.698049 1.450717 3 6 0 -0.679784 -0.362447 -0.092174 4 1 0 -0.817810 -0.608948 -1.139622 5 1 0 -0.648130 -1.294043 0.464285 6 6 0 0.679784 0.362447 0.092174 7 1 0 0.648130 1.294043 -0.464285 8 1 0 0.817810 0.608948 1.139622 9 6 0 1.827047 -0.488939 -0.394163 10 1 0 1.834209 -0.698049 -1.450717 11 6 0 2.765098 -0.997031 0.376717 12 1 0 3.547595 -1.617298 -0.017060 13 1 0 2.788272 -0.816567 1.435983 14 6 0 -2.765098 0.997031 -0.376717 15 1 0 -3.547595 1.617298 0.017060 16 1 0 -2.788272 0.816567 -1.435983 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947183 1.3670197 1.3503301 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578648476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000751 -0.000044 -0.001009 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520658 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562736 0.000748179 -0.000228607 2 1 -0.000129992 -0.000283064 -0.000057471 3 6 -0.000675340 -0.000877888 0.000051286 4 1 -0.000099315 0.000128474 0.000066797 5 1 0.000033633 -0.000026776 -0.000070822 6 6 0.000675340 0.000877888 -0.000051286 7 1 -0.000033633 0.000026776 0.000070822 8 1 0.000099315 -0.000128474 -0.000066797 9 6 -0.000562736 -0.000748179 0.000228607 10 1 0.000129992 0.000283064 0.000057471 11 6 -0.000198019 -0.000266398 0.000112839 12 1 0.000194745 0.000237011 -0.000060476 13 1 0.000054171 0.000186093 -0.000126545 14 6 0.000198019 0.000266398 -0.000112839 15 1 -0.000194745 -0.000237011 0.000060476 16 1 -0.000054171 -0.000186093 0.000126545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877888 RMS 0.000327260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552776 RMS 0.000150743 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94895747D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75799 0.28970 -0.14794 0.10025 Iteration 1 RMS(Cart)= 0.01253632 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R2 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R9 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R13 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A2 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A3 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A4 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A10 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A13 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A14 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A15 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A20 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D2 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D3 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D4 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D5 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D6 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D7 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D8 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D9 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D10 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D11 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D12 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D19 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D20 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D23 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D24 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D25 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00710 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.029264 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659939 0.362645 0.172076 2 1 0 -4.662802 0.575425 1.227725 3 6 0 -3.516695 -0.493367 -0.315752 4 1 0 -3.653388 -0.729613 -1.365596 5 1 0 -3.494393 -1.429723 0.233013 6 6 0 -2.151969 0.221064 -0.120831 7 1 0 -2.174271 1.157420 -0.669595 8 1 0 -2.015276 0.457311 0.929013 9 6 0 -1.008724 -0.634948 -0.608658 10 1 0 -1.005862 -0.847727 -1.664308 11 6 0 -0.062423 -1.132627 0.159036 12 1 0 0.722659 -1.748572 -0.236449 13 1 0 -0.031947 -0.942373 1.216272 14 6 0 -5.606240 0.860325 -0.595619 15 1 0 -6.391322 1.476270 -0.200134 16 1 0 -5.636717 0.670070 -1.652854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076884 0.000000 3 C 1.509219 2.199590 0.000000 4 H 2.137898 3.073655 1.084744 0.000000 5 H 2.138877 2.524926 1.085543 1.752422 0.000000 6 C 2.528983 2.872013 1.552702 2.169674 2.156944 7 H 2.742011 3.182975 2.156944 2.496617 3.041502 8 H 2.752483 2.666941 2.169674 3.058991 2.496617 9 C 3.864727 4.264926 2.528983 2.752483 2.742011 10 H 4.264926 4.874672 2.872013 2.666941 3.182975 11 C 4.834580 5.022253 3.544866 3.921983 3.445599 12 H 5.796248 6.045490 4.421984 4.632821 4.255065 13 H 4.920542 4.873259 3.833037 4.452655 3.632195 14 C 1.316254 2.072638 2.505396 2.633325 3.223484 15 H 2.091981 2.416213 3.486591 3.704120 4.126089 16 H 2.092600 3.042237 2.763317 2.444427 3.543328 6 7 8 9 10 6 C 0.000000 7 H 1.085543 0.000000 8 H 1.084744 1.752422 0.000000 9 C 1.509219 2.138877 2.137898 0.000000 10 H 2.199590 2.524926 3.073655 1.076884 0.000000 11 C 2.505396 3.223484 2.633325 1.316254 2.072638 12 H 3.486591 4.126089 3.704120 2.091981 2.416213 13 H 2.763317 3.543328 2.444427 2.092600 3.042237 14 C 3.544866 3.445599 3.921983 4.834580 5.022253 15 H 4.421984 4.255065 4.632821 5.796248 6.045490 16 H 3.833037 3.632195 4.452655 4.920542 4.873259 11 12 13 14 15 11 C 0.000000 12 H 1.073382 0.000000 13 H 1.074650 1.824770 0.000000 14 C 5.939299 6.854948 6.132325 0.000000 15 H 6.854948 7.810867 6.949654 1.073382 0.000000 16 H 6.132325 6.949654 6.499639 1.074650 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825608 0.498797 0.390367 2 1 0 -1.828470 0.711576 1.446017 3 6 0 -0.682363 -0.357215 -0.097461 4 1 0 -0.819056 -0.593462 -1.147304 5 1 0 -0.660061 -1.293572 0.451304 6 6 0 0.682363 0.357215 0.097461 7 1 0 0.660061 1.293572 -0.451304 8 1 0 0.819056 0.593462 1.147304 9 6 0 1.825608 -0.498797 -0.390367 10 1 0 1.828470 -0.711576 -1.446017 11 6 0 2.771909 -0.996476 0.377328 12 1 0 3.556990 -1.612421 -0.018158 13 1 0 2.802385 -0.806221 1.434563 14 6 0 -2.771909 0.996476 -0.377328 15 1 0 -3.556990 1.612421 0.018158 16 1 0 -2.802385 0.806221 -1.434563 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364484 1.3627371 1.3452941 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628357649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000431 0.000094 0.000362 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003739 -0.000035631 -0.000200142 2 1 0.000018675 -0.000021294 0.000035121 3 6 -0.000218138 0.000118207 0.000018263 4 1 0.000034754 -0.000005233 -0.000023639 5 1 0.000069951 0.000010174 0.000057519 6 6 0.000218138 -0.000118207 -0.000018263 7 1 -0.000069951 -0.000010174 -0.000057519 8 1 -0.000034754 0.000005233 0.000023639 9 6 0.000003739 0.000035631 0.000200142 10 1 -0.000018675 0.000021294 -0.000035121 11 6 -0.000127804 -0.000002499 -0.000096900 12 1 0.000011819 0.000019460 0.000005682 13 1 0.000013325 -0.000002646 -0.000004475 14 6 0.000127804 0.000002499 0.000096900 15 1 -0.000011819 -0.000019460 -0.000005682 16 1 -0.000013325 0.000002646 0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218138 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151897 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18204995D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06680 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325332 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R2 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R9 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A2 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A3 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A4 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A10 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A13 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A14 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A15 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A20 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D2 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D3 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D4 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D5 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D6 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D7 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D8 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D9 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D10 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D11 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D12 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D19 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D22 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D23 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D24 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D25 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007549 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659870 0.360869 0.172730 2 1 0 -4.664403 0.571457 1.228853 3 6 0 -3.516286 -0.494580 -0.314342 4 1 0 -3.653335 -0.733608 -1.363536 5 1 0 -3.491548 -1.429425 0.236921 6 6 0 -2.152377 0.222277 -0.122240 7 1 0 -2.177116 1.157122 -0.673504 8 1 0 -2.015328 0.461306 0.926953 9 6 0 -1.008793 -0.633171 -0.609313 10 1 0 -1.004260 -0.843760 -1.665436 11 6 0 -0.064499 -1.133378 0.158998 12 1 0 0.720956 -1.748928 -0.236356 13 1 0 -0.035643 -0.945307 1.216665 14 6 0 -5.604165 0.861076 -0.595581 15 1 0 -6.389619 1.476626 -0.200226 16 1 0 -5.633020 0.673004 -1.653248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.508912 2.199104 0.000000 4 H 2.138014 3.073424 1.084769 0.000000 5 H 2.138749 2.522508 1.085559 1.752655 0.000000 6 C 2.528584 2.873614 1.552751 2.169656 2.156500 7 H 2.741204 3.185681 2.156500 2.496043 3.040860 8 H 2.751825 2.668497 2.169656 3.058959 2.496043 9 C 3.863944 4.265380 2.528584 2.751825 2.741204 10 H 4.265380 4.876104 2.873614 2.668497 3.185681 11 C 4.832225 5.020973 3.542168 3.918887 3.440695 12 H 5.794125 6.044263 4.419694 4.629885 4.251030 13 H 4.917252 4.870948 3.829101 4.448589 3.624575 14 C 1.316131 2.072580 2.505221 2.634105 3.225306 15 H 2.091899 2.416189 3.486361 3.704818 4.127353 16 H 2.092521 3.042209 2.763418 2.445740 3.546667 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.508912 2.138749 2.138014 0.000000 10 H 2.199104 2.522508 3.073424 1.076924 0.000000 11 C 2.505221 3.225306 2.634105 1.316131 2.072580 12 H 3.486361 4.127353 3.704818 2.091899 2.416189 13 H 2.763418 3.546667 2.445740 2.092521 3.042209 14 C 3.542168 3.440695 3.918887 4.832225 5.020973 15 H 4.419694 4.251030 4.629885 5.794125 6.044263 16 H 3.829101 3.624575 4.448589 4.917252 4.870948 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074646 1.824698 0.000000 14 C 5.935919 6.851884 6.128269 0.000000 15 H 6.851884 7.808059 6.945959 1.073380 0.000000 16 H 6.128269 6.945959 6.495071 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825538 0.497020 0.391021 2 1 0 -1.830071 0.707608 1.447145 3 6 0 -0.681955 -0.358428 -0.096051 4 1 0 -0.819003 -0.597457 -1.145245 5 1 0 -0.657216 -1.293273 0.455212 6 6 0 0.681955 0.358428 0.096051 7 1 0 0.657216 1.293273 -0.455212 8 1 0 0.819003 0.597457 1.145245 9 6 0 1.825538 -0.497020 -0.391021 10 1 0 1.830071 -0.707608 -1.447145 11 6 0 2.769833 -0.997227 0.377289 12 1 0 3.555288 -1.612777 -0.018065 13 1 0 2.798688 -0.809155 1.434957 14 6 0 -2.769833 0.997227 -0.377289 15 1 0 -3.555288 1.612777 0.018065 16 1 0 -2.798688 0.809155 -1.434957 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053294 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977077088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000020 -0.000003 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027047 -0.000006322 -0.000000677 2 1 -0.000004342 -0.000003438 0.000008684 3 6 -0.000077491 -0.000020486 0.000006681 4 1 0.000019427 -0.000001913 0.000003775 5 1 0.000002475 -0.000001296 -0.000002485 6 6 0.000077491 0.000020486 -0.000006681 7 1 -0.000002475 0.000001296 0.000002485 8 1 -0.000019427 0.000001913 -0.000003775 9 6 -0.000027047 0.000006322 0.000000677 10 1 0.000004342 0.000003438 -0.000008684 11 6 0.000026096 -0.000006717 -0.000001090 12 1 -0.000005119 -0.000004320 0.000003498 13 1 0.000002964 0.000001045 0.000005739 14 6 -0.000026096 0.000006717 0.000001090 15 1 0.000005119 0.000004320 -0.000003498 16 1 -0.000002964 -0.000001045 -0.000005739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077491 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52202209D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99730 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017139 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.74D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R2 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R9 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R13 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A2 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A3 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A4 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A10 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A13 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A14 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A15 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A20 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D2 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D3 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D4 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D5 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D6 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D7 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D8 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D9 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D10 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D11 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D12 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D23 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D24 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D25 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5065 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6797 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.8058 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9612 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9726 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3488 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.715 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3445 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.3445 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.4122 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3488 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.9726 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9612 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6797 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8675 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8227 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 174.2692 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 55.8156 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -64.2899 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -6.7722 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -125.2257 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -0.1899 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -179.9897 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -179.1081 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 1.0921 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.9374 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.2398 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 62.8228 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -58.2398 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -62.8228 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 58.9374 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 64.2899 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -114.6688 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -55.8156 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 125.2257 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -174.2692 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 6.7722 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.1081 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -1.0921 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.1899 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659870 0.360869 0.172730 2 1 0 -4.664403 0.571457 1.228853 3 6 0 -3.516286 -0.494580 -0.314342 4 1 0 -3.653335 -0.733608 -1.363536 5 1 0 -3.491548 -1.429425 0.236921 6 6 0 -2.152377 0.222277 -0.122240 7 1 0 -2.177116 1.157122 -0.673504 8 1 0 -2.015328 0.461306 0.926953 9 6 0 -1.008793 -0.633171 -0.609313 10 1 0 -1.004260 -0.843760 -1.665436 11 6 0 -0.064499 -1.133378 0.158998 12 1 0 0.720956 -1.748928 -0.236356 13 1 0 -0.035643 -0.945307 1.216665 14 6 0 -5.604165 0.861076 -0.595581 15 1 0 -6.389619 1.476626 -0.200226 16 1 0 -5.633020 0.673004 -1.653248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.508912 2.199104 0.000000 4 H 2.138014 3.073424 1.084769 0.000000 5 H 2.138749 2.522508 1.085559 1.752655 0.000000 6 C 2.528584 2.873614 1.552751 2.169656 2.156500 7 H 2.741204 3.185681 2.156500 2.496043 3.040860 8 H 2.751825 2.668497 2.169656 3.058959 2.496043 9 C 3.863944 4.265380 2.528584 2.751825 2.741204 10 H 4.265380 4.876104 2.873614 2.668497 3.185681 11 C 4.832225 5.020973 3.542168 3.918887 3.440695 12 H 5.794125 6.044263 4.419694 4.629885 4.251030 13 H 4.917252 4.870948 3.829101 4.448589 3.624575 14 C 1.316131 2.072580 2.505221 2.634105 3.225306 15 H 2.091899 2.416189 3.486361 3.704818 4.127353 16 H 2.092521 3.042209 2.763418 2.445740 3.546667 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.508912 2.138749 2.138014 0.000000 10 H 2.199104 2.522508 3.073424 1.076924 0.000000 11 C 2.505221 3.225306 2.634105 1.316131 2.072580 12 H 3.486361 4.127353 3.704818 2.091899 2.416189 13 H 2.763418 3.546667 2.445740 2.092521 3.042209 14 C 3.542168 3.440695 3.918887 4.832225 5.020973 15 H 4.419694 4.251030 4.629885 5.794125 6.044263 16 H 3.829101 3.624575 4.448589 4.917252 4.870948 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074646 1.824698 0.000000 14 C 5.935919 6.851884 6.128269 0.000000 15 H 6.851884 7.808059 6.945959 1.073380 0.000000 16 H 6.128269 6.945959 6.495071 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825538 0.497020 0.391021 2 1 0 -1.830071 0.707608 1.447145 3 6 0 -0.681955 -0.358428 -0.096051 4 1 0 -0.819003 -0.597457 -1.145245 5 1 0 -0.657216 -1.293273 0.455212 6 6 0 0.681955 0.358428 0.096051 7 1 0 0.657216 1.293273 -0.455212 8 1 0 0.819003 0.597457 1.145245 9 6 0 1.825538 -0.497020 -0.391021 10 1 0 1.830071 -0.707608 -1.447145 11 6 0 2.769833 -0.997227 0.377289 12 1 0 3.555288 -1.612777 -0.018065 13 1 0 2.798688 -0.809155 1.434957 14 6 0 -2.769833 0.997227 -0.377289 15 1 0 -3.555288 1.612777 0.018065 16 1 0 -2.798688 0.809155 -1.434957 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053294 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268853 0.398238 0.273842 -0.049643 -0.045509 -0.082180 2 H 0.398238 0.459301 -0.040147 0.002211 -0.000553 -0.000137 3 C 0.273842 -0.040147 5.462989 0.391661 0.382656 0.234554 4 H -0.049643 0.002211 0.391661 0.499274 -0.022574 -0.043498 5 H -0.045509 -0.000553 0.382656 -0.022574 0.500985 -0.049134 6 C -0.082180 -0.000137 0.234554 -0.043498 -0.049134 5.462989 7 H 0.000959 0.000209 -0.049134 -0.001045 0.003368 0.382656 8 H -0.000107 0.001403 -0.043498 0.002813 -0.001045 0.391661 9 C 0.004460 -0.000032 -0.082180 -0.000107 0.000959 0.273842 10 H -0.000032 0.000000 -0.000137 0.001403 0.000209 -0.040147 11 C -0.000055 0.000002 0.000763 0.000182 0.000918 -0.080102 12 H 0.000001 0.000000 -0.000070 0.000000 -0.000010 0.002628 13 H -0.000001 0.000000 0.000056 0.000003 0.000062 -0.001951 14 C 0.544571 -0.040980 -0.080102 0.001785 0.000950 0.000763 15 H -0.051141 -0.002115 0.002628 0.000055 -0.000059 -0.000070 16 H -0.054808 0.002310 -0.001951 0.002263 0.000058 0.000056 7 8 9 10 11 12 1 C 0.000959 -0.000107 0.004460 -0.000032 -0.000055 0.000001 2 H 0.000209 0.001403 -0.000032 0.000000 0.000002 0.000000 3 C -0.049134 -0.043498 -0.082180 -0.000137 0.000763 -0.000070 4 H -0.001045 0.002813 -0.000107 0.001403 0.000182 0.000000 5 H 0.003368 -0.001045 0.000959 0.000209 0.000918 -0.000010 6 C 0.382656 0.391661 0.273842 -0.040147 -0.080102 0.002628 7 H 0.500985 -0.022574 -0.045509 -0.000553 0.000950 -0.000059 8 H -0.022574 0.499274 -0.049643 0.002211 0.001785 0.000055 9 C -0.045509 -0.049643 5.268853 0.398238 0.544571 -0.051141 10 H -0.000553 0.002211 0.398238 0.459301 -0.040980 -0.002115 11 C 0.000950 0.001785 0.544571 -0.040980 5.195556 0.396010 12 H -0.000059 0.000055 -0.051141 -0.002115 0.396010 0.466151 13 H 0.000058 0.002263 -0.054808 0.002310 0.399805 -0.021668 14 C 0.000918 0.000182 -0.000055 0.000002 0.000000 0.000000 15 H -0.000010 0.000000 0.000001 0.000000 0.000000 0.000000 16 H 0.000062 0.000003 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000001 0.544571 -0.051141 -0.054808 2 H 0.000000 -0.040980 -0.002115 0.002310 3 C 0.000056 -0.080102 0.002628 -0.001951 4 H 0.000003 0.001785 0.000055 0.002263 5 H 0.000062 0.000950 -0.000059 0.000058 6 C -0.001951 0.000763 -0.000070 0.000056 7 H 0.000058 0.000918 -0.000010 0.000062 8 H 0.002263 0.000182 0.000000 0.000003 9 C -0.054808 -0.000055 0.000001 -0.000001 10 H 0.002310 0.000002 0.000000 0.000000 11 C 0.399805 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.469531 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.396010 0.399805 15 H 0.000000 0.396010 0.466151 -0.021668 16 H 0.000000 0.399805 -0.021668 0.469531 Mulliken charges: 1 1 C -0.207448 2 H 0.220290 3 C -0.451931 4 H 0.215216 5 H 0.228721 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.210218 13 H 0.204339 14 C -0.419405 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012842 3 C -0.007994 6 C -0.007994 9 C 0.012842 11 C -0.004848 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1566 YY= -40.7514 ZZ= -36.2789 XY= -2.2149 XZ= 0.4332 YZ= 0.6557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0943 YY= -1.6891 ZZ= 2.7834 XY= -2.2149 XZ= 0.4332 YZ= 0.6557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -985.6163 YYYY= -187.0448 ZZZZ= -95.1275 XXXY= 90.9574 XXXZ= -13.5804 YYYX= 147.5732 YYYZ= 6.0443 ZZZX= -17.9544 ZZZY= 6.6944 XXYY= -182.6918 XXZZ= -170.4481 YYZZ= -47.0298 XXYZ= 4.4056 YYXZ= -11.1680 ZZXY= 44.3326 N-N= 2.130977077088D+02 E-N=-9.643706272800D+02 KE= 2.312831655411D+02 Symmetry AG KE= 1.171603307519D+02 Symmetry AU KE= 1.141228347892D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C6H10|ZH2613|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-4.6598697691,0.3608687391,0.1727300152|H,-4.664402 9433,0.5714571092,1.228853225|C,-3.5162864653,-0.4945795622,-0.3143423 052|H,-3.6533350982,-0.7336080046,-1.3635361691|H,-3.491547533,-1.4294 246592,0.2369208501|C,-2.1523767373,0.2222771674,-0.1222404165|H,-2.17 71156696,1.1571222644,-0.6735035719|H,-2.0153281045,0.4613056098,0.926 9534474|C,-1.0087934335,-0.6331711338,-0.609312737|H,-1.0042602593,-0. 843759504,-1.6654359468|C,-0.0644985655,-1.1333781761,0.1589978244|H,0 .7209560067,-1.7489281409,-0.2363562933|H,-0.0356434932,-0.9453065376, 1.216665281|C,-5.6041646371,0.8610757813,-0.5955805462|H,-6.3896192093 ,1.4766257461,-0.2002264284|H,-5.6330197094,0.6730041429,-1.6532480028 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=3.304e-009| RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=-0.8135997,-1.2557781,2.069 3779,-1.6467335,0.3220781,0.4875076|PG=CI [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:40:23 2016.