Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1696. 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 05-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ ptfantihexopt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3822 2.8069 -1.99379 C 1.7136 2.78399 -2.24562 H -0.17086 3.71398 -2.12125 H 2.26666 1.87692 -2.11816 H 2.21175 3.67297 -2.5719 C -0.33476 1.52744 -1.52418 C -1.79593 1.55003 -2.01004 H -0.31496 1.47932 -0.45544 H 0.16253 0.67088 -1.92905 H -2.29322 2.40659 -1.60517 H -1.81573 1.59815 -3.07877 C -2.5129 0.27057 -1.54043 C -3.8443 0.29348 -1.2886 H -1.95984 -0.63651 -1.41297 H -4.34244 -0.5955 -0.96231 H -4.39736 1.20055 -1.41605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0002 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.0002 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382201 2.806905 -1.993788 2 6 0 1.713601 2.783990 -2.245616 3 1 0 -0.170859 3.713977 -2.121246 4 1 0 2.266660 1.876917 -2.118161 5 1 0 2.211750 3.672970 -2.571901 6 6 0 -0.334760 1.527439 -1.524178 7 6 0 -1.795935 1.550032 -2.010037 8 1 0 -0.314964 1.479317 -0.455444 9 1 0 0.162527 0.670884 -1.929046 10 1 0 -2.293222 2.406588 -1.605168 11 1 0 -1.815730 1.598155 -3.078771 12 6 0 -2.512896 0.270567 -1.540426 13 6 0 -3.844295 0.293482 -1.288599 14 1 0 -1.959836 -0.636505 -1.412969 15 1 0 -4.342444 -0.595498 -0.962310 16 1 0 -4.397355 1.200554 -1.416054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 3.052261 0.000000 5 H 2.105120 1.070000 2.425200 1.853294 0.000000 6 C 1.540000 2.509019 2.272510 2.691159 3.490808 7 C 2.514809 3.727598 2.708485 4.077158 4.569911 8 H 2.148263 3.003658 2.790944 3.096369 3.959266 9 H 2.148263 2.640315 3.067328 2.432624 3.691219 10 H 2.732978 4.075197 2.545589 4.619116 4.778395 11 H 2.732978 3.815302 2.845902 4.203141 4.558769 12 C 3.875582 4.967682 4.204707 5.075263 5.912915 13 C 4.967682 6.165121 5.087949 6.367042 7.052906 14 H 4.204707 5.087949 4.756972 4.967681 6.108750 15 H 5.912914 7.052906 6.108749 7.150460 7.985490 16 H 5.075263 6.367042 4.967681 6.734948 7.150461 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.727598 2.509019 3.815302 4.075197 2.640315 14 H 2.708485 2.272510 2.845902 2.545589 3.067328 15 H 4.569911 3.490808 4.558767 4.778395 3.691218 16 H 4.077158 2.691159 4.203141 4.619116 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096369 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882488 0.439273 -0.135327 2 6 0 -3.077006 -0.156562 0.098496 3 1 0 -1.827576 1.501943 -0.247647 4 1 0 -3.131918 -1.219232 0.210819 5 1 0 -3.965229 0.435667 0.170789 6 6 0 -0.604112 -0.413094 -0.239379 7 6 0 0.604112 0.413094 0.239379 8 1 0 -0.453883 -0.707970 -1.256915 9 1 0 -0.705598 -1.284487 0.373218 10 1 0 0.705598 1.284487 -0.373218 11 1 0 0.453883 0.707970 1.256915 12 6 0 1.882488 -0.439273 0.135327 13 6 0 3.077006 0.156562 -0.098496 14 1 0 1.827576 -1.501943 0.247648 15 1 0 3.965228 -0.435667 -0.170792 16 1 0 3.131918 1.219232 -0.210818 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753041 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458807514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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) = -231.680294546 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -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 0.540405 0.398196 -0.054113 -0.051049 0.277539 2 C 0.540405 5.213514 -0.038773 0.400332 0.393662 -0.085311 3 H 0.398196 -0.038773 0.446657 0.001977 -0.001300 -0.032422 4 H -0.054113 0.400332 0.001977 0.463262 -0.018968 -0.001583 5 H -0.051049 0.393662 -0.001300 -0.018968 0.465117 0.002666 6 C 0.277539 -0.085311 -0.032422 -0.001583 0.002666 5.451121 7 C -0.079870 0.002974 -0.002282 0.000020 -0.000074 0.235494 8 H -0.045504 -0.001327 0.001060 0.000271 -0.000059 0.382889 9 H -0.045351 -0.000133 0.001724 0.001584 0.000062 0.392744 10 H -0.001007 0.000064 0.001669 0.000001 0.000001 -0.044334 11 H 0.000297 0.000133 0.000477 0.000007 -0.000003 -0.046820 12 C 0.004563 -0.000074 0.000020 0.000000 0.000000 -0.079870 13 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.002974 14 H 0.000020 0.000000 0.000001 0.000000 0.000000 -0.002282 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.079870 -0.045504 -0.045351 -0.001007 0.000297 0.004563 2 C 0.002974 -0.001327 -0.000133 0.000064 0.000133 -0.000074 3 H -0.002282 0.001060 0.001724 0.001669 0.000477 0.000020 4 H 0.000020 0.000271 0.001584 0.000001 0.000007 0.000000 5 H -0.000074 -0.000059 0.000062 0.000001 -0.000003 0.000000 6 C 0.235494 0.382889 0.392744 -0.044334 -0.046820 -0.079870 7 C 5.451121 -0.046820 -0.044334 0.392744 0.382889 0.277539 8 H -0.046820 0.492632 -0.022753 -0.001510 0.003303 0.000297 9 H -0.044334 -0.022753 0.490198 0.003005 -0.001510 -0.001007 10 H 0.392744 -0.001510 0.003005 0.490198 -0.022753 -0.045351 11 H 0.382889 0.003303 -0.001510 -0.022753 0.492632 -0.045504 12 C 0.277539 0.000297 -0.001007 -0.045351 -0.045504 5.278820 13 C -0.085311 0.000133 0.000064 -0.000133 -0.001327 0.540405 14 H -0.032422 0.000477 0.001669 0.001724 0.001060 0.398196 15 H 0.002666 -0.000003 0.000001 0.000062 -0.000059 -0.051049 16 H -0.001583 0.000007 0.000001 0.001584 0.000271 -0.054113 13 14 15 16 1 C -0.000074 0.000020 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002974 -0.002282 -0.000074 0.000020 7 C -0.085311 -0.032422 0.002666 -0.001583 8 H 0.000133 0.000477 -0.000003 0.000007 9 H 0.000064 0.001669 0.000001 0.000001 10 H -0.000133 0.001724 0.000062 0.001584 11 H -0.001327 0.001060 -0.000059 0.000271 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.222873 2 C -0.425466 3 H 0.222995 4 H 0.207209 5 H 0.209944 6 C -0.452752 7 C -0.452752 8 H 0.236906 9 H 0.224036 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 C -0.425466 14 H 0.222995 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 2 C -0.008312 6 C 0.008191 7 C 0.008190 12 C 0.000122 13 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5912 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9091 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2718 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458807514D+02 E-N=-9.599511018663D+02 KE= 2.311246842387D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056319735 -0.023743837 -0.003206451 2 6 -0.053231435 0.008981546 0.007260541 3 1 -0.004581089 0.000833864 0.001790337 4 1 0.004990916 0.000330421 -0.001601996 5 1 0.005757656 -0.000821781 -0.000493059 6 6 -0.006476697 0.033282840 -0.015508307 7 6 0.006476668 -0.033282859 0.015508202 8 1 -0.000355790 -0.001748973 0.010871169 9 1 0.006026211 -0.007113544 -0.001697765 10 1 -0.006026209 0.007113533 0.001697767 11 1 0.000355805 0.001748989 -0.010871174 12 6 -0.056319750 0.023743818 0.003206409 13 6 0.053231481 -0.008981491 -0.007260303 14 1 0.004581104 -0.000833842 -0.001790255 15 1 -0.005757694 0.000821732 0.000492875 16 1 -0.004990913 -0.000330417 0.001602013 ------------------------------------------------------------------- Cartesian Forces: Max 0.056319750 RMS 0.018709227 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 0.042840192 RMS 0.009138565 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=-1.52786209D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04011992 RMS(Int)= 0.00112763 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R3 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R4 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R5 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 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 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 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 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A2 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A3 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A4 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A5 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A6 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A7 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 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 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 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 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D2 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D3 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D4 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D5 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D6 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D7 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D8 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D9 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D10 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D11 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 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 0.00182 0.00000 0.02154 0.02143 -1.02577 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 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D20 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D21 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D22 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D23 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D24 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D25 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00543 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 0.092862 0.001800 NO RMS Displacement 0.039600 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 0.431342 2.783799 -1.984156 2 6 0 1.717822 2.793592 -2.253069 3 1 0 -0.135178 3.690329 -2.086792 4 1 0 2.305925 1.900483 -2.166105 5 1 0 2.215043 3.690495 -2.568538 6 6 0 -0.329808 1.547441 -1.519293 7 6 0 -1.800886 1.530031 -2.014921 8 1 0 -0.326731 1.512592 -0.434933 9 1 0 0.184265 0.670647 -1.891737 10 1 0 -2.314959 2.406825 -1.642477 11 1 0 -1.803964 1.564880 -3.099281 12 6 0 -2.562036 0.293673 -1.550057 13 6 0 -3.848517 0.283880 -1.281145 14 1 0 -1.995517 -0.612857 -1.447422 15 1 0 -4.345738 -0.613024 -0.965676 16 1 0 -4.436619 1.176988 -1.368109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 H 1.073907 2.065283 0.000000 4 H 2.080243 1.072879 3.028006 0.000000 5 H 2.084512 1.072933 2.399087 1.836941 0.000000 6 C 1.524476 2.506813 2.225288 2.736803 3.488534 7 C 2.560415 3.746280 2.728853 4.126256 4.593668 8 H 2.142600 3.021055 2.740050 3.174632 3.969401 9 H 2.129553 2.643720 3.042790 2.467634 3.701568 10 H 2.793031 4.097040 2.568316 4.677941 4.798575 11 H 2.779543 3.824759 2.885743 4.227840 4.577374 12 C 3.917841 5.006097 4.208919 5.163177 5.949470 13 C 5.006097 6.182833 5.103122 6.424462 7.073130 14 H 4.208919 5.103122 4.731498 5.033467 6.124097 15 H 5.949470 7.073130 6.124097 7.211336 8.008326 16 H 5.163177 6.424462 5.033467 6.828041 7.211336 6 7 8 9 10 6 C 0.000000 7 C 1.552424 0.000000 8 H 1.084924 2.160973 0.000000 9 H 1.082476 2.166689 1.758484 0.000000 10 H 2.166689 1.082476 2.492161 3.053288 0.000000 11 H 2.160972 1.084924 3.046917 2.492161 1.758484 12 C 2.560414 1.524476 2.779542 2.793031 2.129553 13 C 3.746280 2.506813 3.824759 4.097040 2.643720 14 H 2.728853 2.225288 2.885743 2.568316 3.042790 15 H 4.593668 3.488534 4.577374 4.798575 3.701568 16 H 4.126256 2.736804 4.227840 4.677942 2.467634 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 C 3.021056 1.314322 0.000000 14 H 2.740050 1.073907 2.065283 0.000000 15 H 3.969401 2.084512 1.072933 2.399087 0.000000 16 H 3.174632 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912592 0.400635 -0.137312 2 6 0 -3.086559 -0.139233 0.103073 3 1 0 -1.838847 1.463816 -0.269545 4 1 0 -3.187526 -1.197661 0.246618 5 1 0 -3.974190 0.460309 0.165083 6 6 0 -0.618239 -0.396741 -0.250762 7 6 0 0.618239 0.396741 0.250762 8 1 0 -0.458293 -0.672841 -1.287703 9 1 0 -0.723619 -1.302451 0.332624 10 1 0 0.723619 1.302451 -0.332624 11 1 0 0.458293 0.672841 1.287703 12 6 0 1.912591 -0.400635 0.137312 13 6 0 3.086559 0.139233 -0.103073 14 1 0 1.838847 -1.463816 0.269545 15 1 0 3.974190 -0.460309 -0.165083 16 1 0 3.187526 1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162861 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487294871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 -0.000244 0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004159125 -0.004883551 0.001080411 2 6 -0.001377474 0.000380089 -0.000932981 3 1 -0.002212992 0.001167713 0.001594459 4 1 0.003134125 0.000375214 -0.000946377 5 1 0.001934170 -0.000990632 0.000190275 6 6 -0.001930392 0.006040569 -0.003259256 7 6 0.001930406 -0.006040562 0.003259284 8 1 -0.000297859 -0.000772825 0.000837609 9 1 0.000159162 -0.002594659 0.001940932 10 1 -0.000159165 0.002594668 -0.001940934 11 1 0.000297843 0.000772806 -0.000837601 12 6 0.004159120 0.004883542 -0.001080463 13 6 0.001377463 -0.000380096 0.000932916 14 1 0.002212999 -0.001167706 -0.001594430 15 1 -0.001934165 0.000990635 -0.000190258 16 1 -0.003134118 -0.000375204 0.000946415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006040569 RMS 0.002348740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843764 RMS 0.001850573 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=-2.53124858D-03 EMin= 2.34633998D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693799 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R2 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R3 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R4 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R5 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 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 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 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 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A2 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A3 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A4 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A5 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A6 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A7 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 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 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 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 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D2 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D3 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D4 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D5 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D6 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D7 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D8 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D9 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D10 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D11 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D12 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 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 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 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 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D20 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D21 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D22 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D23 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D24 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D25 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 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 -0.00543 -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 0.252903 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418432 2.780000 -1.937664 2 6 0 1.687283 2.777729 -2.282869 3 1 0 -0.138121 3.701979 -1.958960 4 1 0 2.275550 1.877906 -2.281010 5 1 0 2.193141 3.676066 -2.580915 6 6 0 -0.351679 1.562423 -1.472203 7 6 0 -1.779016 1.515049 -2.062011 8 1 0 -0.422831 1.572596 -0.387190 9 1 0 0.184879 0.662863 -1.757907 10 1 0 -2.315574 2.414609 -1.776307 11 1 0 -1.707863 1.504876 -3.147025 12 6 0 -2.549127 0.297472 -1.596550 13 6 0 -3.817977 0.299742 -1.251345 14 1 0 -1.992574 -0.624507 -1.575254 15 1 0 -4.323836 -0.598595 -0.953299 16 1 0 -4.406245 1.199566 -1.253204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 H 1.077149 2.071534 0.000000 4 H 2.092976 1.075055 3.042493 0.000000 5 H 2.089569 1.073188 2.412941 1.824860 0.000000 6 C 1.514008 2.508289 2.204595 2.766953 3.488960 7 C 2.538571 3.695723 2.736022 4.076657 4.551625 8 H 2.137644 3.081968 2.661915 3.310745 4.010029 9 H 2.137552 2.646783 3.062838 2.474040 3.713469 10 H 2.763030 4.051089 2.536136 4.649860 4.750493 11 H 2.758555 3.727457 2.950059 4.093497 4.500265 12 C 3.884033 4.956801 4.187477 5.122867 5.905335 13 C 4.956801 6.124733 5.061351 6.378235 7.021458 14 H 4.187476 5.061351 4.722785 4.997704 6.084940 15 H 5.905335 7.021457 6.084940 7.172710 7.961963 16 H 5.122867 6.378235 4.997704 6.794330 7.172710 6 7 8 9 10 6 C 0.000000 7 C 1.545124 0.000000 8 H 1.087391 2.155823 0.000000 9 H 1.085693 2.162310 1.753794 0.000000 10 H 2.162310 1.085693 2.494214 3.053067 0.000000 11 H 2.155824 1.087391 3.045091 2.494214 1.753794 12 C 2.538571 1.514008 2.758555 2.763030 2.137552 13 C 3.695723 2.508289 3.727457 4.051089 2.646783 14 H 2.736022 2.204595 2.950059 2.536135 3.062838 15 H 4.551625 3.488960 4.500265 4.750492 3.713469 16 H 4.076657 2.766953 4.093496 4.649859 2.474040 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 C 3.081968 1.314973 0.000000 14 H 2.661916 1.077149 2.071534 0.000000 15 H 4.010029 2.089569 1.073188 2.412941 0.000000 16 H 3.310745 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893882 0.397624 -0.162899 2 6 0 -3.056347 -0.145197 0.125498 3 1 0 -1.827063 1.460702 -0.323060 4 1 0 -3.163817 -1.200779 0.298532 5 1 0 -3.951279 0.442459 0.199600 6 6 0 -0.598169 -0.369612 -0.320051 7 6 0 0.598169 0.369612 0.320051 8 1 0 -0.391499 -0.517551 -1.377322 9 1 0 -0.699684 -1.349983 0.135250 10 1 0 0.699684 1.349983 -0.135249 11 1 0 0.391499 0.517551 1.377322 12 6 0 1.893882 -0.397624 0.162899 13 6 0 3.056347 0.145196 -0.125498 14 1 0 1.827063 -1.460702 0.323060 15 1 0 3.951278 -0.442459 -0.199600 16 1 0 3.163817 1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869089 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260058535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 0.000945 -0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961347 -0.000875448 0.001695690 2 6 0.001133146 -0.000233969 -0.001399676 3 1 0.000399900 0.000118834 0.000948216 4 1 -0.000136535 0.000273921 0.000129074 5 1 0.000056507 -0.000002310 -0.000419318 6 6 0.001347334 0.000232432 -0.000321479 7 6 -0.001347336 -0.000232438 0.000321465 8 1 -0.000456581 0.000283578 -0.000472002 9 1 0.000194460 0.000265721 0.001113390 10 1 -0.000194460 -0.000265723 -0.001113391 11 1 0.000456584 -0.000283572 0.000471999 12 6 0.001961358 0.000875457 -0.001695646 13 6 -0.001133136 0.000233976 0.001399726 14 1 -0.000399909 -0.000118840 -0.000948244 15 1 -0.000056513 0.000002307 0.000419300 16 1 0.000136528 -0.000273927 -0.000129104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961358 RMS 0.000816024 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 0.001459755 RMS 0.000504083 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=-1.38464743D-03 EMin= 1.23154977D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845454 RMS(Int)= 0.03608785 Iteration 2 RMS(Cart)= 0.04752583 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R2 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R3 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R4 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R5 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R6 2.91986 0.00102 -0.01196 0.01194 -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 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 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 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A2 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A3 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A4 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A5 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A6 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A7 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 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 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 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 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D2 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D3 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D4 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D5 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D6 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D7 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D8 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D9 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D10 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D11 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D12 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 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 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D20 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13632 D21 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D22 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D23 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D24 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D25 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D26 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 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 0.423790 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403422 2.790972 -1.835343 2 6 0 1.624257 2.753351 -2.326332 3 1 0 -0.102612 3.737981 -1.734700 4 1 0 2.162986 1.832208 -2.459896 5 1 0 2.145056 3.642682 -2.627450 6 6 0 -0.394099 1.594499 -1.388745 7 6 0 -1.736596 1.482973 -2.145469 8 1 0 -0.599817 1.674094 -0.323413 9 1 0 0.181284 0.684434 -1.534708 10 1 0 -2.311978 2.393038 -1.999506 11 1 0 -1.530877 1.403378 -3.210801 12 6 0 -2.534117 0.286500 -1.698870 13 6 0 -3.754951 0.324120 -1.207882 14 1 0 -2.028083 -0.660509 -1.799514 15 1 0 -4.275751 -0.565210 -0.906765 16 1 0 -4.293680 1.245263 -1.074319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.078436 2.074029 0.000000 4 H 2.098894 1.075440 3.048083 0.000000 5 H 2.094309 1.073691 2.420350 1.818299 0.000000 6 C 1.505669 2.509137 2.190699 2.782544 3.489520 7 C 2.527196 3.597486 2.814906 3.927794 4.468095 8 H 2.130690 3.181664 2.549230 3.496089 4.088796 9 H 2.139447 2.643721 3.073230 2.469919 3.715067 10 H 2.749309 3.966181 2.600057 4.533408 4.671304 11 H 2.749331 3.543951 3.109532 3.793729 4.343647 12 C 3.862660 4.875565 4.222111 5.003114 5.832742 13 C 4.875565 6.007327 5.027083 6.234087 6.916510 14 H 4.222111 5.027083 4.801911 4.920854 6.051282 15 H 5.832742 6.916510 6.051283 7.043945 7.867266 16 H 5.003114 6.234087 4.920854 6.629695 7.043945 6 7 8 9 10 6 C 0.000000 7 C 1.545111 0.000000 8 H 1.087928 2.156080 0.000000 9 H 1.086549 2.165400 1.748366 0.000000 10 H 2.165400 1.086549 2.501533 3.058059 0.000000 11 H 2.156080 1.087928 3.045845 2.501533 1.748365 12 C 2.527196 1.505669 2.749331 2.749309 2.139447 13 C 3.597486 2.509137 3.543951 3.966181 2.643721 14 H 2.814906 2.190699 3.109532 2.600057 3.073230 15 H 4.468095 3.489520 4.343648 4.671304 3.715067 16 H 3.927794 2.782544 3.793729 4.533409 2.469919 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 C 3.181664 1.316405 0.000000 14 H 2.549230 1.078436 2.074029 0.000000 15 H 4.088796 2.094309 1.073691 2.420350 0.000000 16 H 3.496089 2.098894 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875335 0.420370 -0.190904 2 6 0 -2.994273 -0.182665 0.151510 3 1 0 -1.856757 1.493881 -0.292164 4 1 0 -3.057960 -1.248530 0.279759 5 1 0 -3.903240 0.360600 0.328863 6 6 0 -0.561943 -0.265320 -0.458986 7 6 0 0.561943 0.265320 0.458985 8 1 0 -0.272919 -0.100969 -1.494863 9 1 0 -0.664555 -1.338505 -0.323578 10 1 0 0.664555 1.338505 0.323578 11 1 0 0.272919 0.100969 1.494862 12 6 0 1.875335 -0.420370 0.190904 13 6 0 2.994273 0.182665 -0.151509 14 1 0 1.856757 -1.493881 0.292165 15 1 0 3.903241 -0.360600 -0.328861 16 1 0 3.057961 1.248531 -0.279758 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481205 1.3424843 1.3195704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512959984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 0.001581 -0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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) = -231.692174747 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386422 0.002366463 -0.000805684 2 6 0.000656836 -0.000532218 -0.001592463 3 1 0.001334731 -0.000292620 0.000379961 4 1 -0.001157766 -0.000235950 0.001266495 5 1 -0.000955647 0.000515488 0.000252418 6 6 0.002621949 -0.003295300 0.003422441 7 6 -0.002621935 0.003295308 -0.003422409 8 1 -0.000892045 0.000276182 -0.001116754 9 1 -0.000060499 0.001100097 -0.000490774 10 1 0.000060499 -0.001100098 0.000490777 11 1 0.000892044 -0.000276187 0.001116753 12 6 -0.000386454 -0.002366471 0.000805612 13 6 -0.000656861 0.000532211 0.001592398 14 1 -0.001334716 0.000292625 -0.000379926 15 1 0.000955662 -0.000515484 -0.000252383 16 1 0.001157780 0.000235953 -0.001266463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422441 RMS 0.001427758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317649 RMS 0.000813542 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=-1.11531671D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699586 RMS(Int)= 0.00211501 Iteration 2 RMS(Cart)= 0.00283409 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R2 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R3 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R4 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R5 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 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 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 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 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A2 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A3 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A4 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A5 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A6 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A7 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 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 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 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 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D2 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D3 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D4 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D5 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D6 2.04362 0.00062 0.08881 0.06133 0.15014 2.19377 D7 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D8 0.99880 0.00015 0.07976 0.07028 0.15003 1.14883 D9 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D10 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D11 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D12 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 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 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 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 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D20 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D21 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D22 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D23 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D24 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D25 1.10445 -0.00064 -0.08086 -0.07555 -0.15643 0.94802 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 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 0.210840 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393122 2.801985 -1.793362 2 6 0 1.581809 2.741326 -2.354099 3 1 0 -0.067332 3.761349 -1.623128 4 1 0 2.082258 1.806420 -2.530282 5 1 0 2.116627 3.624530 -2.648024 6 6 0 -0.417349 1.611448 -1.349472 7 6 0 -1.713346 1.466024 -2.184742 8 1 0 -0.693564 1.722044 -0.304365 9 1 0 0.172636 0.704319 -1.435592 10 1 0 -2.303330 2.373153 -2.098622 11 1 0 -1.437131 1.355428 -3.229850 12 6 0 -2.523817 0.275487 -1.740853 13 6 0 -3.712504 0.336145 -1.180115 14 1 0 -2.063362 -0.683878 -1.911085 15 1 0 -4.247321 -0.547059 -0.886188 16 1 0 -4.212952 1.271052 -1.003932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 H 1.077673 2.072301 0.000000 4 H 2.094607 1.074960 3.043914 0.000000 5 H 2.092247 1.073532 2.416363 1.822243 0.000000 6 C 1.507077 2.506498 2.195330 2.771346 3.487087 7 C 2.524912 3.537390 2.879808 3.826470 4.420687 8 H 2.136416 3.227642 2.508001 3.559075 4.124242 9 H 2.139350 2.641747 3.072164 2.461632 3.711702 10 H 2.747351 3.910899 2.674485 4.443073 4.626425 11 H 2.739681 3.435353 3.200994 3.616474 4.256353 12 C 3.859337 4.828313 4.266077 4.917609 5.794202 13 C 4.828313 5.932359 5.021510 6.128941 6.851788 14 H 4.266077 5.021510 4.881301 4.875567 6.047956 15 H 5.794202 6.851788 6.047956 6.950214 7.810637 16 H 4.917609 6.128941 4.875567 6.499695 6.950214 6 7 8 9 10 6 C 0.000000 7 C 1.548687 0.000000 8 H 1.086635 2.154372 0.000000 9 H 1.085533 2.167567 1.750926 0.000000 10 H 2.167567 1.085533 2.496928 3.058599 0.000000 11 H 2.154372 1.086635 3.040684 2.496928 1.750926 12 C 2.524912 1.507077 2.739681 2.747351 2.139350 13 C 3.537389 2.506498 3.435353 3.910899 2.641747 14 H 2.879807 2.195330 3.200993 2.674485 3.072164 15 H 4.420686 3.487087 4.256352 4.626425 3.711702 16 H 3.826470 2.771346 3.616473 4.443073 2.461632 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 C 3.227642 1.315706 0.000000 14 H 2.508002 1.077673 2.072301 0.000000 15 H 4.124242 2.092247 1.073532 2.416363 0.000000 16 H 3.559075 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868335 0.456010 -0.158111 2 6 0 -2.954307 -0.222505 0.144155 3 1 0 -1.893087 1.533349 -0.147776 4 1 0 -2.976736 -1.297180 0.133697 5 1 0 -3.875692 0.265334 0.400152 6 6 0 -0.541624 -0.153556 -0.531669 7 6 0 0.541624 0.153556 0.531669 8 1 0 -0.208071 0.244942 -1.485984 9 1 0 -0.642733 -1.228348 -0.645610 10 1 0 0.642733 1.228348 0.645611 11 1 0 0.208072 -0.244942 1.485984 12 6 0 1.868335 -0.456010 0.158111 13 6 0 2.954307 0.222504 -0.144155 14 1 0 1.893087 -1.533349 0.147775 15 1 0 3.875692 -0.265335 -0.400154 16 1 0 2.976736 1.297180 -0.133698 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220206 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938088602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 0.000968 -0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692458179 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302541 0.001561299 0.001493451 2 6 0.001435497 -0.000236427 0.000308680 3 1 0.000108937 -0.000308893 -0.000789582 4 1 -0.000676024 -0.000154246 -0.000061066 5 1 -0.000598929 0.000138073 -0.000462004 6 6 0.001262120 -0.001286673 0.001585243 7 6 -0.001262163 0.001286647 -0.001585322 8 1 0.000044051 0.000149955 -0.000674851 9 1 -0.000100408 0.000472746 -0.000447817 10 1 0.000100408 -0.000472750 0.000447814 11 1 -0.000044034 -0.000149931 0.000674845 12 6 -0.000302471 -0.001561285 -0.001493277 13 6 -0.001435441 0.000236431 -0.000308548 14 1 -0.000108974 0.000308889 0.000789500 15 1 0.000598898 -0.000138075 0.000461939 16 1 0.000675992 0.000154241 0.000060996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585322 RMS 0.000802416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032731 RMS 0.000475284 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 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 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 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48868372D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877877 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R2 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R3 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R4 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R5 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R6 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R8 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 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 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A2 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A3 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A4 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A5 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A6 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A7 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 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 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 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 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D2 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D3 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D4 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D5 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D6 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D7 0.13178 0.00012 -0.01695 0.02347 0.00653 0.13832 D8 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D9 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D10 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D11 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D12 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 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 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 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 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D20 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D21 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D22 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D23 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D24 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D25 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 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 -0.02113 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024932 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394571 2.804030 -1.781094 2 6 0 1.580776 2.739814 -2.347792 3 1 0 -0.070744 3.762918 -1.625854 4 1 0 2.074571 1.801848 -2.525382 5 1 0 2.107324 3.621065 -2.661218 6 6 0 -0.417871 1.609144 -1.345458 7 6 0 -1.712823 1.468328 -2.188756 8 1 0 -0.699529 1.713309 -0.302224 9 1 0 0.173039 0.704068 -1.438323 10 1 0 -2.303733 2.373404 -2.095891 11 1 0 -1.431165 1.364162 -3.231990 12 6 0 -2.525266 0.273442 -1.753120 13 6 0 -3.711471 0.337658 -1.186422 14 1 0 -2.059951 -0.685447 -1.908360 15 1 0 -4.238019 -0.543594 -0.872997 16 1 0 -4.205265 1.275624 -1.008832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 H 1.077072 2.072548 0.000000 4 H 2.093020 1.074779 3.042585 0.000000 5 H 2.091815 1.073356 2.415798 1.824576 0.000000 6 C 1.509170 2.505530 2.199514 2.764348 3.486497 7 C 2.528122 3.534086 2.877226 3.816924 4.410332 8 H 2.138641 3.230767 2.519576 3.556108 4.133136 9 H 2.139255 2.636877 3.074275 2.450029 3.707534 10 H 2.750524 3.909875 2.671690 4.436292 4.618840 11 H 2.740735 3.427246 3.191308 3.602922 4.235599 12 C 3.863950 4.826615 4.268175 4.908249 5.787237 13 C 4.826615 5.926805 5.018008 6.116776 6.842088 14 H 4.268175 5.018008 4.881056 4.864321 6.039787 15 H 5.787238 6.842088 6.039787 6.933994 7.797788 16 H 4.908249 6.116776 4.864321 6.481757 6.933993 6 7 8 9 10 6 C 0.000000 7 C 1.551734 0.000000 8 H 1.085596 2.155407 0.000000 9 H 1.084879 2.168805 1.752332 0.000000 10 H 2.168805 1.084879 2.495282 3.058346 0.000000 11 H 2.155407 1.085596 3.039855 2.495282 1.752332 12 C 2.528122 1.509170 2.740735 2.750524 2.139255 13 C 3.534086 2.505530 3.427246 3.909876 2.636877 14 H 2.877226 2.199514 3.191308 2.671690 3.074275 15 H 4.410332 3.486497 4.235599 4.618841 3.707534 16 H 3.816924 2.764349 3.602922 4.436292 2.450029 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 C 3.230767 1.316189 0.000000 14 H 2.519576 1.077072 2.072548 0.000000 15 H 4.133136 2.091815 1.073356 2.415798 0.000000 16 H 3.556108 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869413 0.458580 -0.165907 2 6 0 -2.951443 -0.223958 0.143457 3 1 0 -1.892253 1.535059 -0.138383 4 1 0 -2.966315 -1.298592 0.133900 5 1 0 -3.867096 0.261666 0.422459 6 6 0 -0.540491 -0.154145 -0.534863 7 6 0 0.540491 0.154145 0.534863 8 1 0 -0.201470 0.242370 -1.486892 9 1 0 -0.643983 -1.228587 -0.643606 10 1 0 0.643983 1.228587 0.643606 11 1 0 0.201470 -0.242371 1.486892 12 6 0 1.869413 -0.458580 0.165907 13 6 0 2.951443 0.223958 -0.143457 14 1 0 1.892253 -1.535059 0.138384 15 1 0 3.867097 -0.261666 -0.422458 16 1 0 2.966315 1.298592 -0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947188 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578606410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000040 -0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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) = -231.692520656 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397511 -0.000145680 -0.000865892 2 6 -0.000125418 -0.000077025 -0.000318289 3 1 0.000140654 -0.000098891 0.000266078 4 1 -0.000009019 0.000058647 0.000223769 5 1 0.000146019 0.000043033 0.000273166 6 6 0.000576883 -0.000003228 0.000946893 7 6 -0.000576858 0.000003246 -0.000946847 8 1 0.000001459 -0.000082745 -0.000004172 9 1 0.000059536 0.000144262 -0.000080432 10 1 -0.000059536 -0.000144261 0.000080433 11 1 -0.000001467 0.000082734 0.000004176 12 6 0.000397471 0.000145666 0.000865791 13 6 0.000125396 0.000077024 0.000318237 14 1 -0.000140638 0.000098895 -0.000266037 15 1 -0.000146002 -0.000043030 -0.000273132 16 1 0.000009032 -0.000058646 -0.000223743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946893 RMS 0.000327275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552695 RMS 0.000150749 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 2.3426D-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=-5.94975848D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28976 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253621 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R2 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R3 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R4 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R5 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 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 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 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 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A2 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A3 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A4 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A5 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A6 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A7 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 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 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 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 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D2 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D3 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D4 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D5 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D6 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D7 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D8 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D9 -0.96522 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D10 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D11 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D12 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 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 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 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 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D20 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D21 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D22 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D23 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D24 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D25 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 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 0.00064 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031563 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395029 2.803933 -1.791745 2 6 0 1.587138 2.741919 -2.346322 3 1 0 -0.073710 3.761649 -1.640940 4 1 0 2.086508 1.805035 -2.512909 5 1 0 2.115213 3.624059 -2.654731 6 6 0 -0.413175 1.607756 -1.351622 7 6 0 -1.717520 1.469716 -2.182592 8 1 0 -0.683050 1.707631 -0.304915 9 1 0 0.177663 0.703937 -1.455026 10 1 0 -2.308357 2.373534 -2.079188 11 1 0 -1.447645 1.369841 -3.229299 12 6 0 -2.525723 0.273539 -1.742469 13 6 0 -3.717833 0.335552 -1.187892 14 1 0 -2.056985 -0.684178 -1.893274 15 1 0 -4.245907 -0.546587 -0.879483 16 1 0 -4.217202 1.272436 -1.021305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.076884 2.072638 0.000000 4 H 2.092600 1.074650 3.042237 0.000000 5 H 2.091981 1.073382 2.416213 1.824770 0.000000 6 C 1.509219 2.505396 2.199590 2.763317 3.486591 7 C 2.528983 3.544866 2.872013 3.833037 4.421985 8 H 2.138877 3.223484 2.524926 3.543328 4.126089 9 H 2.137898 2.633325 3.073655 2.444427 3.704120 10 H 2.752483 3.921983 2.666941 4.452656 4.632821 11 H 2.742011 3.445599 3.182975 3.632195 4.255065 12 C 3.864727 4.834581 4.264926 4.920542 5.796248 13 C 4.834581 5.939299 5.022253 6.132326 6.854948 14 H 4.264926 5.022253 4.874672 4.873260 6.045490 15 H 5.796248 6.854948 6.045490 6.949654 7.810867 16 H 4.920542 6.132326 4.873260 6.499639 6.949654 6 7 8 9 10 6 C 0.000000 7 C 1.552702 0.000000 8 H 1.085543 2.156944 0.000000 9 H 1.084744 2.169674 1.752422 0.000000 10 H 2.169674 1.084744 2.496617 3.058991 0.000000 11 H 2.156944 1.085543 3.041502 2.496617 1.752422 12 C 2.528983 1.509219 2.742011 2.752483 2.137898 13 C 3.544866 2.505396 3.445599 3.921983 2.633325 14 H 2.872013 2.199590 3.182975 2.666941 3.073655 15 H 4.421985 3.486591 4.255065 4.632821 3.704120 16 H 3.833037 2.763317 3.632196 4.452656 2.444427 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 C 3.223484 1.316254 0.000000 14 H 2.524926 1.076884 2.072638 0.000000 15 H 4.126089 2.091981 1.073382 2.416213 0.000000 16 H 3.543328 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870761 0.452826 -0.170966 2 6 0 -2.958021 -0.217310 0.147325 3 1 0 -1.889698 1.529540 -0.173657 4 1 0 -2.977738 -1.291691 0.161055 5 1 0 -3.874369 0.278775 0.404923 6 6 0 -0.544782 -0.175225 -0.524623 7 6 0 0.544782 0.175225 0.524623 8 1 0 -0.212950 0.181113 -1.494836 9 1 0 -0.651189 -1.252883 -0.587872 10 1 0 0.651189 1.252883 0.587872 11 1 0 0.212950 -0.181113 1.494836 12 6 0 1.870761 -0.452826 0.170966 13 6 0 2.958021 0.217310 -0.147325 14 1 0 1.889698 -1.529540 0.173657 15 1 0 3.874369 -0.278775 -0.404923 16 1 0 2.977738 1.291691 -0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364501 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628339575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 -0.000239 0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092715 -0.000178063 -0.000032250 2 6 -0.000157638 0.000028579 0.000007931 3 1 -0.000032515 0.000013574 0.000028186 4 1 0.000009926 0.000010218 0.000001276 5 1 0.000013019 -0.000007046 0.000018204 6 6 0.000187470 0.000149310 -0.000066730 7 6 -0.000187470 -0.000149311 0.000066728 8 1 -0.000088245 0.000022636 -0.000002365 9 1 -0.000020527 -0.000035980 -0.000008831 10 1 0.000020527 0.000035980 0.000008831 11 1 0.000088246 -0.000022635 0.000002364 12 6 -0.000092712 0.000178065 0.000032253 13 6 0.000157631 -0.000028581 -0.000007943 14 1 0.000032516 -0.000013574 -0.000028184 15 1 -0.000013018 0.000007046 -0.000018201 16 1 -0.000009923 -0.000010218 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187470 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151908 RMS 0.000044177 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=-3.18219750D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325357 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R2 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R3 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R4 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R5 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 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 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 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 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A2 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A3 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A4 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A5 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A6 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A7 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 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 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 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 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D2 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D3 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D4 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D5 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D6 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D7 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D8 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D9 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D10 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D11 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D12 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 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 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 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 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D20 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D21 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D22 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D23 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D24 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D25 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 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 0.008278 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394665 2.803789 -1.789891 2 6 0 1.585268 2.741370 -2.347359 3 1 0 -0.072801 3.761779 -1.636611 4 1 0 2.083391 1.804266 -2.516392 5 1 0 2.113733 3.623409 -2.655381 6 6 0 -0.414176 1.608309 -1.350100 7 6 0 -1.716518 1.469162 -2.184114 8 1 0 -0.687342 1.709813 -0.304386 9 1 0 0.176675 0.704147 -1.450645 10 1 0 -2.307370 2.373325 -2.083569 11 1 0 -1.443353 1.367659 -3.229828 12 6 0 -2.525360 0.273682 -1.744323 13 6 0 -3.715963 0.336101 -1.186855 14 1 0 -2.057894 -0.684307 -1.897603 15 1 0 -4.244428 -0.545938 -0.878833 16 1 0 -4.214086 1.273206 -1.017822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.076924 2.072580 0.000000 4 H 2.092521 1.074646 3.042209 0.000000 5 H 2.091899 1.073380 2.416189 1.824698 0.000000 6 C 1.508912 2.505221 2.199104 2.763418 3.486361 7 C 2.528584 3.542168 2.873614 3.829101 4.419694 8 H 2.138749 3.225307 2.522508 3.546667 4.127353 9 H 2.138014 2.634105 3.073424 2.445740 3.704818 10 H 2.751825 3.918887 2.668497 4.448589 4.629885 11 H 2.741204 3.440695 3.185681 3.624575 4.251030 12 C 3.863944 4.832225 4.265380 4.917252 5.794125 13 C 4.832225 5.935919 5.020973 6.128269 6.851884 14 H 4.265380 5.020973 4.876104 4.870948 6.044263 15 H 5.794125 6.851884 6.044263 6.945959 7.808059 16 H 4.917251 6.128269 4.870948 6.495071 6.945959 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.085559 2.156500 0.000000 9 H 1.084769 2.169656 1.752655 0.000000 10 H 2.169656 1.084769 2.496043 3.058959 0.000000 11 H 2.156500 1.085559 3.040860 2.496043 1.752655 12 C 2.528584 1.508912 2.741204 2.751825 2.138014 13 C 3.542168 2.505221 3.440695 3.918887 2.634105 14 H 2.873614 2.199104 3.185681 2.668497 3.073424 15 H 4.419694 3.486361 4.251030 4.629885 3.704818 16 H 3.829101 2.763418 3.624575 4.448589 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076924 2.072580 0.000000 15 H 4.127353 2.091899 1.073380 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165356 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407748 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 10 1 0 0.649511 1.246742 0.602559 11 1 0 0.210047 -0.197587 1.492832 12 6 0 1.870200 -0.454176 0.169087 13 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165356 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053286 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977084425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ptfantihexopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 0.000056 -0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023912 -0.000014099 0.000001063 2 6 0.000022881 0.000014199 -0.000001453 3 1 -0.000000019 0.000007742 0.000006790 4 1 0.000005214 -0.000003931 -0.000000417 5 1 -0.000002992 -0.000003426 -0.000006034 6 6 0.000066214 0.000030039 0.000034382 7 6 -0.000066215 -0.000030039 -0.000034381 8 1 -0.000001107 -0.000003572 -0.000000036 9 1 -0.000019073 -0.000005613 -0.000000278 10 1 0.000019073 0.000005614 0.000000277 11 1 0.000001107 0.000003572 0.000000036 12 6 0.000023911 0.000014099 -0.000001065 13 6 -0.000022877 -0.000014198 0.000001459 14 1 0.000000018 -0.000007742 -0.000006791 15 1 0.000002991 0.000003426 0.000006032 16 1 -0.000005216 0.000003931 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066215 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059775 RMS 0.000010276 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=-1.52203469D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017132 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R3 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R4 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R5 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 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 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 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 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A2 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A3 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A4 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A5 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A6 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A7 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 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 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 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 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D2 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D3 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D4 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D5 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D6 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D7 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D8 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D9 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D10 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D11 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D12 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 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 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 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 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D20 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D21 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D22 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D23 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D24 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D25 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 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 0.000516 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6797 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8058 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5065 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8227 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8675 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3095 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.3488 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.9612 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.3445 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.715 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.9897 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1899 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -1.0921 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.1081 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -114.6688 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 125.2257 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 6.7722 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 64.2899 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -55.8156 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -174.2691 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.2398 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.9374 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8228 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.9374 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8228 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.2398 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 114.6688 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -64.2899 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.7722 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.2691 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -125.2257 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 55.8156 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394665 2.803789 -1.789891 2 6 0 1.585268 2.741370 -2.347359 3 1 0 -0.072801 3.761779 -1.636611 4 1 0 2.083391 1.804266 -2.516392 5 1 0 2.113733 3.623409 -2.655381 6 6 0 -0.414176 1.608309 -1.350100 7 6 0 -1.716518 1.469162 -2.184114 8 1 0 -0.687342 1.709813 -0.304386 9 1 0 0.176675 0.704147 -1.450645 10 1 0 -2.307370 2.373325 -2.083569 11 1 0 -1.443353 1.367659 -3.229828 12 6 0 -2.525360 0.273682 -1.744323 13 6 0 -3.715963 0.336101 -1.186855 14 1 0 -2.057894 -0.684307 -1.897603 15 1 0 -4.244428 -0.545938 -0.878833 16 1 0 -4.214086 1.273206 -1.017822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.076924 2.072580 0.000000 4 H 2.092521 1.074646 3.042209 0.000000 5 H 2.091899 1.073380 2.416189 1.824698 0.000000 6 C 1.508912 2.505221 2.199104 2.763418 3.486361 7 C 2.528584 3.542168 2.873614 3.829101 4.419694 8 H 2.138749 3.225307 2.522508 3.546667 4.127353 9 H 2.138014 2.634105 3.073424 2.445740 3.704818 10 H 2.751825 3.918887 2.668497 4.448589 4.629885 11 H 2.741204 3.440695 3.185681 3.624575 4.251030 12 C 3.863944 4.832225 4.265380 4.917252 5.794125 13 C 4.832225 5.935919 5.020973 6.128269 6.851884 14 H 4.265380 5.020973 4.876104 4.870948 6.044263 15 H 5.794125 6.851884 6.044263 6.945959 7.808059 16 H 4.917251 6.128269 4.870948 6.495071 6.945959 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.085559 2.156500 0.000000 9 H 1.084769 2.169656 1.752655 0.000000 10 H 2.169656 1.084769 2.496043 3.058959 0.000000 11 H 2.156500 1.085559 3.040860 2.496043 1.752655 12 C 2.528584 1.508912 2.741204 2.751825 2.138014 13 C 3.542168 2.505221 3.440695 3.918887 2.634105 14 H 2.873614 2.199104 3.185681 2.668497 3.073424 15 H 4.419694 3.486361 4.251030 4.629885 3.704818 16 H 3.829101 2.763418 3.624575 4.448589 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076924 2.072580 0.000000 15 H 4.127353 2.091899 1.073380 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165356 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407748 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 10 1 0 0.649511 1.246742 0.602559 11 1 0 0.210047 -0.197587 1.492832 12 6 0 1.870200 -0.454176 0.169087 13 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165356 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053286 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -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 0.544571 0.398238 -0.054808 -0.051141 0.273842 2 C 0.544571 5.195556 -0.040980 0.399805 0.396010 -0.080102 3 H 0.398238 -0.040980 0.459301 0.002310 -0.002115 -0.040147 4 H -0.054808 0.399805 0.002310 0.469531 -0.021668 -0.001951 5 H -0.051141 0.396010 -0.002115 -0.021668 0.466151 0.002628 6 C 0.273842 -0.080102 -0.040147 -0.001951 0.002628 5.462989 7 C -0.082180 0.000763 -0.000137 0.000056 -0.000070 0.234554 8 H -0.045509 0.000950 -0.000553 0.000058 -0.000059 0.382656 9 H -0.049643 0.001785 0.002211 0.002263 0.000055 0.391661 10 H -0.000107 0.000182 0.001403 0.000003 0.000000 -0.043498 11 H 0.000959 0.000918 0.000209 0.000062 -0.000010 -0.049134 12 C 0.004460 -0.000055 -0.000032 -0.000001 0.000001 -0.082180 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000763 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000137 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082180 -0.045509 -0.049643 -0.000107 0.000959 0.004460 2 C 0.000763 0.000950 0.001785 0.000182 0.000918 -0.000055 3 H -0.000137 -0.000553 0.002211 0.001403 0.000209 -0.000032 4 H 0.000056 0.000058 0.002263 0.000003 0.000062 -0.000001 5 H -0.000070 -0.000059 0.000055 0.000000 -0.000010 0.000001 6 C 0.234554 0.382656 0.391661 -0.043498 -0.049134 -0.082180 7 C 5.462989 -0.049134 -0.043498 0.391661 0.382656 0.273842 8 H -0.049134 0.500985 -0.022574 -0.001045 0.003368 0.000959 9 H -0.043498 -0.022574 0.499274 0.002813 -0.001045 -0.000107 10 H 0.391661 -0.001045 0.002813 0.499274 -0.022574 -0.049643 11 H 0.382656 0.003368 -0.001045 -0.022574 0.500985 -0.045509 12 C 0.273842 0.000959 -0.000107 -0.049643 -0.045509 5.268853 13 C -0.080102 0.000918 0.000182 0.001785 0.000950 0.544571 14 H -0.040147 0.000209 0.001403 0.002211 -0.000553 0.398238 15 H 0.002628 -0.000010 0.000000 0.000055 -0.000059 -0.051141 16 H -0.001951 0.000062 0.000003 0.002263 0.000058 -0.054808 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 C -0.080102 -0.040147 0.002628 -0.001951 8 H 0.000918 0.000209 -0.000010 0.000062 9 H 0.000182 0.001403 0.000000 0.000003 10 H 0.001785 0.002211 0.000055 0.002263 11 H 0.000950 -0.000553 -0.000059 0.000058 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.207448 2 C -0.419405 3 H 0.220290 4 H 0.204339 5 H 0.210218 6 C -0.451931 7 C -0.451931 8 H 0.228721 9 H 0.215216 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 C -0.419405 14 H 0.220290 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 2 C -0.004848 6 C -0.007994 7 C -0.007994 12 C 0.012842 13 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977084425D+02 E-N=-9.643706287835D+02 KE= 2.312831655699D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RHF|3-21G|C6H10|PTF11|05-Feb-2014| 0||# opt hf/3-21g geom=connectivity||ptfantihexopt||0,1|C,0.3946653753 ,2.8037891411,-1.7898913453|C,1.5852679961,2.741370291,-2.3473590888|H ,-0.0728010633,3.7617789863,-1.6366111057|H,2.0833911855,1.8042655677, -2.5163917207|H,2.1137329396,3.6234091644,-2.6553814121|C,-0.414176404 5,1.6083091923,-1.3500997307|C,-1.71651822,1.469162439,-2.1841143807|H ,-0.687341598,1.7098129287,-0.3043864785|H,0.1766753532,0.7041468832,- 1.4506452774|H,-2.3073699756,2.3733247496,-2.0835688367|H,-1.443353026 8,1.3676586962,-3.2298276328|C,-2.5253600051,0.2736824964,-1.744322756 5|C,-3.7159626187,0.3361013548,-1.1868549973|H,-2.0578935778,-0.684307 3522,-1.8976030091|H,-4.2444275539,-0.5459375139,-0.8788326462|H,-4.21 4085776,1.2732060852,-1.0178223114||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadr upole=0.0330349,1.7025903,-1.7356252,-0.7827307,-1.6567722,0.0065096|P G=C01 [X(C6H10)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 14:40:56 2014.