Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- hexadiene_anti2_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88249 0.13533 0.43927 C -3.07701 -0.0985 -0.15656 C -0.60411 0.23938 -0.41309 C 0.60411 -0.23938 0.41309 C 1.88249 -0.13533 -0.43927 C 3.07701 0.0985 0.15656 H -1.82758 0.24765 1.50194 H -3.13192 -0.21082 -1.21923 H -3.96523 -0.17079 0.43567 H -0.7056 -0.37322 -1.28449 H -0.45388 1.25691 -0.70797 H 0.45388 -1.25691 0.70797 H 0.7056 0.37322 1.28449 H 1.82758 -0.24765 -1.50194 H 3.96523 0.17079 -0.43567 H 3.13192 0.21082 1.21923 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 90.0 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 30.0 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 150.0 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -90.0 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -60.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 60.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -90.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 90.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882488 0.135328 0.439272 2 6 0 -3.077006 -0.098496 -0.156562 3 6 0 -0.604112 0.239379 -0.413094 4 6 0 0.604112 -0.239379 0.413094 5 6 0 1.882488 -0.135328 -0.439272 6 6 0 3.077006 0.098496 0.156562 7 1 0 -1.827576 0.247649 1.501943 8 1 0 -3.131918 -0.210817 -1.219232 9 1 0 -3.965228 -0.170792 0.435667 10 1 0 -0.705598 -0.373219 -1.284486 11 1 0 -0.453883 1.256914 -0.707971 12 1 0 0.453883 -1.256914 0.707971 13 1 0 0.705598 0.373219 1.284486 14 1 0 1.827576 -0.247649 -1.501943 15 1 0 3.965228 0.170792 -0.435667 16 1 0 3.131918 0.210817 1.219232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 1.540000 2.509019 0.000000 4 C 2.514809 3.727598 1.540000 0.000000 5 C 3.875582 4.967682 2.514809 1.540000 0.000000 6 C 4.967682 6.165121 3.727598 2.509019 1.355200 7 H 1.070000 2.105120 2.272510 2.708485 4.204707 8 H 2.105120 1.070000 2.691159 4.077159 5.075264 9 H 2.105120 1.070000 3.490808 4.569911 5.912914 10 H 2.148263 2.640315 1.070000 2.148263 2.732978 11 H 2.148263 3.003658 1.070000 2.148263 2.732978 12 H 2.732978 3.815302 2.148263 1.070000 2.148263 13 H 2.732978 4.075197 2.148263 1.070000 2.148263 14 H 4.204707 5.087949 2.708485 2.272510 1.070000 15 H 5.912914 7.052906 4.569911 3.490808 2.105120 16 H 5.075264 6.367042 4.077159 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 5.087949 0.000000 8 H 6.367042 3.052261 0.000000 9 H 7.052906 2.425200 1.853294 0.000000 10 H 4.075197 3.067328 2.432624 3.691218 0.000000 11 H 3.815302 2.790944 3.096368 3.959267 1.747303 12 H 3.003658 2.845902 4.203142 4.558768 2.468846 13 H 2.640315 2.545589 4.619116 4.778395 3.024610 14 H 2.105120 4.756972 4.967682 6.108749 2.545589 15 H 1.070000 6.108749 7.150461 7.985490 4.778395 16 H 1.070000 4.967682 6.734948 7.150461 4.619116 11 12 13 14 15 11 H 0.000000 12 H 3.024610 0.000000 13 H 2.468846 1.747303 0.000000 14 H 2.845902 2.790944 3.067328 0.000000 15 H 4.558768 3.959267 3.691218 2.425200 0.000000 16 H 4.203142 3.096368 2.432624 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882488 0.135328 0.439272 2 6 0 -3.077006 -0.098496 -0.156562 3 6 0 -0.604112 0.239379 -0.413094 4 6 0 0.604112 -0.239379 0.413094 5 6 0 1.882488 -0.135328 -0.439272 6 6 0 3.077006 0.098496 0.156562 7 1 0 -1.827576 0.247649 1.501943 8 1 0 -3.131918 -0.210817 -1.219232 9 1 0 -3.965228 -0.170792 0.435667 10 1 0 -0.705598 -0.373219 -1.284486 11 1 0 -0.453883 1.256914 -0.707971 12 1 0 0.453883 -1.256914 0.707971 13 1 0 0.705598 0.373219 1.284486 14 1 0 1.827576 -0.247649 -1.501943 15 1 0 3.965228 0.170792 -0.435667 16 1 0 3.131918 0.210817 1.219232 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753039 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294540 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278820 0.540405 0.277539 -0.079870 0.004563 -0.000074 2 C 0.540405 5.213514 -0.085311 0.002974 -0.000074 0.000000 3 C 0.277539 -0.085311 5.451121 0.235494 -0.079870 0.002974 4 C -0.079870 0.002974 0.235494 5.451121 0.277539 -0.085311 5 C 0.004563 -0.000074 -0.079870 0.277539 5.278820 0.540405 6 C -0.000074 0.000000 0.002974 -0.085311 0.540405 5.213514 7 H 0.398196 -0.038773 -0.032422 -0.002282 0.000020 0.000000 8 H -0.054113 0.400332 -0.001583 0.000020 0.000000 0.000000 9 H -0.051049 0.393662 0.002666 -0.000074 0.000000 0.000000 10 H -0.045351 -0.000133 0.392744 -0.044334 -0.001007 0.000064 11 H -0.045504 -0.001327 0.382889 -0.046820 0.000297 0.000133 12 H 0.000297 0.000133 -0.046820 0.382889 -0.045504 -0.001327 13 H -0.001007 0.000064 -0.044334 0.392744 -0.045351 -0.000133 14 H 0.000020 0.000000 -0.002282 -0.032422 0.398196 -0.038773 15 H 0.000000 0.000000 -0.000074 0.002666 -0.051049 0.393662 16 H 0.000000 0.000000 0.000020 -0.001583 -0.054113 0.400332 7 8 9 10 11 12 1 C 0.398196 -0.054113 -0.051049 -0.045351 -0.045504 0.000297 2 C -0.038773 0.400332 0.393662 -0.000133 -0.001327 0.000133 3 C -0.032422 -0.001583 0.002666 0.392744 0.382889 -0.046820 4 C -0.002282 0.000020 -0.000074 -0.044334 -0.046820 0.382889 5 C 0.000020 0.000000 0.000000 -0.001007 0.000297 -0.045504 6 C 0.000000 0.000000 0.000000 0.000064 0.000133 -0.001327 7 H 0.446657 0.001977 -0.001300 0.001724 0.001060 0.000477 8 H 0.001977 0.463262 -0.018968 0.001584 0.000271 0.000007 9 H -0.001300 -0.018968 0.465117 0.000062 -0.000059 -0.000003 10 H 0.001724 0.001584 0.000062 0.490198 -0.022753 -0.001510 11 H 0.001060 0.000271 -0.000059 -0.022753 0.492632 0.003303 12 H 0.000477 0.000007 -0.000003 -0.001510 0.003303 0.492632 13 H 0.001669 0.000001 0.000001 0.003005 -0.001510 -0.022753 14 H 0.000001 0.000000 0.000000 0.001669 0.000477 0.001060 15 H 0.000000 0.000000 0.000000 0.000001 -0.000003 -0.000059 16 H 0.000000 0.000000 0.000000 0.000001 0.000007 0.000271 13 14 15 16 1 C -0.001007 0.000020 0.000000 0.000000 2 C 0.000064 0.000000 0.000000 0.000000 3 C -0.044334 -0.002282 -0.000074 0.000020 4 C 0.392744 -0.032422 0.002666 -0.001583 5 C -0.045351 0.398196 -0.051049 -0.054113 6 C -0.000133 -0.038773 0.393662 0.400332 7 H 0.001669 0.000001 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 10 H 0.003005 0.001669 0.000001 0.000001 11 H -0.001510 0.000477 -0.000003 0.000007 12 H -0.022753 0.001060 -0.000059 0.000271 13 H 0.490198 0.001724 0.000062 0.001584 14 H 0.001724 0.446657 -0.001300 0.001977 15 H 0.000062 -0.001300 0.465117 -0.018968 16 H 0.001584 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.222873 2 C -0.425466 3 C -0.452752 4 C -0.452752 5 C -0.222873 6 C -0.425466 7 H 0.222995 8 H 0.207209 9 H 0.209944 10 H 0.224036 11 H 0.236906 12 H 0.236906 13 H 0.224036 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 3 C 0.008190 4 C 0.008190 5 C 0.000122 6 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= -42.3036 ZZ= -35.9930 XY= 0.7875 XZ= -0.1693 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= -3.0919 ZZ= 3.2187 XY= 0.7875 XZ= -0.1693 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -63.6176 ZZZZ= -104.5913 XXXY= 18.9091 XXXZ= -10.6687 YYYX= -0.2718 YYYZ= -1.0095 ZZZX= 0.5440 ZZZY= 3.7502 XXYY= -231.2060 XXZZ= -193.3240 YYZZ= -29.9208 XXYZ= 3.6347 YYXZ= 1.4117 ZZXY= 1.0083 N-N= 2.109458800240D+02 E-N=-9.599511004172D+02 KE= 2.311246842165D+02 Symmetry AG KE= 1.171338530851D+02 Symmetry AU KE= 1.139908311315D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039119949 -0.008775073 -0.046244897 2 6 0.043694830 0.008788690 0.031312779 3 6 -0.011609889 -0.006163025 0.034891630 4 6 0.011609889 0.006163025 -0.034891630 5 6 0.039119949 0.008775073 0.046244897 6 6 -0.043694830 -0.008788690 -0.031312779 7 1 0.003891447 0.001895813 0.002479765 8 1 -0.004757480 -0.001400083 -0.001729491 9 1 -0.004754661 -0.000628922 -0.003326685 10 1 -0.002283316 -0.003461694 -0.008520741 11 1 0.002592879 0.010008906 -0.003803513 12 1 -0.002592879 -0.010008906 0.003803513 13 1 0.002283316 0.003461694 0.008520741 14 1 -0.003891447 -0.001895813 -0.002479765 15 1 0.004754661 0.000628922 0.003326685 16 1 0.004757480 0.001400083 0.001729491 ------------------------------------------------------------------- Cartesian Forces: Max 0.046244897 RMS 0.018709221 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 0.042840187 RMS 0.009138563 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=-1.52786241D-02 EMin= 2.36823882D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012015 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.42D-08 for atom 15. 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 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R3 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 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 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 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 0.01585 0.00000 0.06735 0.06734 2.16174 A2 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 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 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A10 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A16 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 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 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D2 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D3 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D4 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 D5 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D6 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D7 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D8 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D9 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D10 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D13 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D14 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 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 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D23 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D24 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D25 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 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 -0.00542 D29 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097915 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913836 0.139016 0.394049 2 6 0 -3.086116 -0.103077 -0.148714 3 6 0 -0.616929 0.249466 -0.399588 4 6 0 0.616929 -0.249466 0.399588 5 6 0 1.913836 -0.139016 -0.394049 6 6 0 3.086116 0.103077 0.148714 7 1 0 -1.843460 0.274965 1.456989 8 1 0 -3.183732 -0.250317 -1.206949 9 1 0 -3.975665 -0.162846 0.448208 10 1 0 -0.719518 -0.337076 -1.303578 11 1 0 -0.455929 1.285407 -0.678810 12 1 0 0.455929 -1.285407 0.678810 13 1 0 0.719518 0.337076 1.303578 14 1 0 1.843460 -0.274965 -1.456989 15 1 0 3.975665 0.162846 -0.448208 16 1 0 3.183732 0.250317 1.206949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 C 1.524476 2.506813 0.000000 4 C 2.560414 3.746279 1.552424 0.000000 5 C 3.917841 5.006097 2.560414 1.524476 0.000000 6 C 5.006097 6.182833 3.746279 2.506813 1.314322 7 H 1.073907 2.065283 2.225288 2.728853 4.208919 8 H 2.080243 1.072879 2.736804 4.126256 5.163177 9 H 2.084512 1.072933 3.488534 4.593668 5.949470 10 H 2.129553 2.643720 1.082476 2.166688 2.793031 11 H 2.142600 3.021056 1.084924 2.160972 2.779542 12 H 2.779542 3.824759 2.160972 1.084924 2.142600 13 H 2.793031 4.097040 2.166688 1.082476 2.129553 14 H 4.208919 5.103122 2.728853 2.225288 1.073907 15 H 5.949470 7.073130 4.593668 3.488534 2.084512 16 H 5.163177 6.424462 4.126256 2.736804 2.080243 6 7 8 9 10 6 C 0.000000 7 H 5.103122 0.000000 8 H 6.424462 3.028006 0.000000 9 H 7.073130 2.399087 1.836941 0.000000 10 H 4.097040 3.042790 2.467634 3.701568 0.000000 11 H 3.824759 2.740050 3.174632 3.969402 1.758484 12 H 3.021056 2.885743 4.227840 4.577373 2.492161 13 H 2.643720 2.568316 4.677941 4.798575 3.053288 14 H 2.065283 4.731497 5.033467 6.124097 2.568316 15 H 1.072933 6.124097 7.211336 8.008326 4.798575 16 H 1.072879 5.033467 6.828041 7.211336 4.677941 11 12 13 14 15 11 H 0.000000 12 H 3.046917 0.000000 13 H 2.492161 1.758484 0.000000 14 H 2.885743 2.740050 3.042790 0.000000 15 H 4.577373 3.969402 3.701568 2.399087 0.000000 16 H 4.227840 3.174632 2.467634 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913836 0.139016 0.394049 2 6 0 -3.086116 -0.103077 -0.148714 3 6 0 -0.616929 0.249466 -0.399588 4 6 0 0.616929 -0.249466 0.399588 5 6 0 1.913836 -0.139016 -0.394049 6 6 0 3.086116 0.103077 0.148714 7 1 0 -1.843460 0.274965 1.456989 8 1 0 -3.183732 -0.250317 -1.206949 9 1 0 -3.975665 -0.162846 0.448208 10 1 0 -0.719518 -0.337076 -1.303578 11 1 0 -0.455929 1.285407 -0.678810 12 1 0 0.455929 -1.285407 0.678810 13 1 0 0.719518 0.337076 1.303578 14 1 0 1.843460 -0.274965 -1.456989 15 1 0 3.975665 0.162846 -0.448208 16 1 0 3.183732 0.250317 1.206949 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162846 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487310657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000426 0.001260 -0.000164 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006033161 -0.000305137 -0.002412997 2 6 0.000910522 -0.000813638 0.001192180 3 6 -0.001503934 -0.001555645 0.006793827 4 6 0.001503934 0.001555645 -0.006793827 5 6 -0.006033161 0.000305137 0.002412997 6 6 -0.000910522 0.000813638 -0.001192180 7 1 0.001630176 0.001822661 0.001680346 8 1 -0.003055970 -0.000777026 -0.000957309 9 1 -0.001222575 -0.000058434 -0.001805678 10 1 0.001308851 0.001182063 -0.002722960 11 1 0.000728768 0.000598306 -0.000705997 12 1 -0.000728768 -0.000598306 0.000705997 13 1 -0.001308851 -0.001182063 0.002722960 14 1 -0.001630176 -0.001822661 -0.001680346 15 1 0.001222575 0.000058434 0.001805678 16 1 0.003055970 0.000777026 0.000957309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793827 RMS 0.002348743 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 0.004843763 RMS 0.001850571 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=-2.53124880D-03 EMin= 2.34633992D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693796 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 ClnCor: largest displacement from symmetrization is 8.03D-09 for atom 15. 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 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R3 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 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 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R9 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 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 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A2 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 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 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A10 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A13 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A16 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 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 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D2 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D3 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D4 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D5 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D6 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D7 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D8 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D9 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D10 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D13 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D14 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D15 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 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 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D23 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D24 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D25 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.239863 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894415 0.182672 0.386332 2 6 0 -3.056086 -0.136367 -0.140819 3 6 0 -0.598119 0.298595 -0.387230 4 6 0 0.598119 -0.298595 0.387230 5 6 0 1.894415 -0.182672 -0.386332 6 6 0 3.056086 0.136367 0.140819 7 1 0 -1.828765 0.401246 1.439026 8 1 0 -3.162382 -0.367422 -1.185356 9 1 0 -3.951509 -0.178863 0.449220 10 1 0 -0.698264 -0.210146 -1.341108 11 1 0 -0.392310 1.346312 -0.593028 12 1 0 0.392310 -1.346312 0.593028 13 1 0 0.698264 0.210146 1.341108 14 1 0 1.828765 -0.401246 -1.439026 15 1 0 3.951509 0.178863 -0.449220 16 1 0 3.162382 0.367422 1.185356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 C 1.514008 2.508289 0.000000 4 C 2.538571 3.695723 1.545124 0.000000 5 C 3.884033 4.956801 2.538571 1.514008 0.000000 6 C 4.956801 6.124732 3.695723 2.508289 1.314973 7 H 1.077149 2.071534 2.204595 2.736022 4.187476 8 H 2.092976 1.075055 2.766953 4.076657 5.122867 9 H 2.089569 1.073188 3.488960 4.551625 5.905335 10 H 2.137552 2.646783 1.085693 2.162310 2.763030 11 H 2.137644 3.081968 1.087391 2.155824 2.758555 12 H 2.758555 3.727457 2.155824 1.087391 2.137644 13 H 2.763030 4.051089 2.162310 1.085693 2.137552 14 H 4.187476 5.061351 2.736022 2.204595 1.077149 15 H 5.905335 7.021458 4.551625 3.488960 2.089569 16 H 5.122867 6.378235 4.076657 2.766953 2.092976 6 7 8 9 10 6 C 0.000000 7 H 5.061351 0.000000 8 H 6.378235 3.042493 0.000000 9 H 7.021458 2.412941 1.824860 0.000000 10 H 4.051089 3.062838 2.474040 3.713469 0.000000 11 H 3.727457 2.661915 3.310745 4.010029 1.753794 12 H 3.081968 2.950059 4.093497 4.500265 2.494214 13 H 2.646783 2.536135 4.649859 4.750492 3.053067 14 H 2.071534 4.722785 4.997704 6.084940 2.536135 15 H 1.073188 6.084940 7.172710 7.961963 4.750492 16 H 1.075055 4.997704 6.794330 7.172710 4.649859 11 12 13 14 15 11 H 0.000000 12 H 3.045091 0.000000 13 H 2.494214 1.753794 0.000000 14 H 2.950059 2.661915 3.062838 0.000000 15 H 4.500265 4.010029 3.713469 2.412941 0.000000 16 H 4.093497 3.310745 2.474040 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894415 0.182672 0.386332 2 6 0 -3.056086 -0.136367 -0.140819 3 6 0 -0.598119 0.298595 -0.387230 4 6 0 0.598119 -0.298595 0.387230 5 6 0 1.894415 -0.182672 -0.386332 6 6 0 3.056086 0.136367 0.140819 7 1 0 -1.828765 0.401246 1.439026 8 1 0 -3.162382 -0.367422 -1.185356 9 1 0 -3.951509 -0.178863 0.449220 10 1 0 -0.698264 -0.210146 -1.341108 11 1 0 -0.392310 1.346312 -0.593028 12 1 0 0.392310 -1.346312 0.593028 13 1 0 0.698264 0.210146 1.341108 14 1 0 1.828765 -0.401246 -1.439026 15 1 0 3.951509 0.178863 -0.449220 16 1 0 3.162382 0.367422 1.185356 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869088 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260057371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000273 0.000342 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002355232 0.001379311 -0.000197371 2 6 -0.001080321 -0.001398606 -0.000417915 3 6 -0.001334568 -0.000232833 -0.000370670 4 6 0.001334568 0.000232833 0.000370670 5 6 -0.002355232 -0.001379311 0.000197371 6 6 0.001080321 0.001398606 0.000417915 7 1 -0.000276617 0.000950106 -0.000306553 8 1 0.000012621 0.000195786 0.000268044 9 1 -0.000105783 -0.000404150 0.000067097 10 1 -0.000140504 0.001146072 -0.000121809 11 1 0.000207693 -0.000384620 0.000566213 12 1 -0.000207693 0.000384620 -0.000566213 13 1 0.000140504 -0.001146072 0.000121809 14 1 0.000276617 -0.000950106 0.000306553 15 1 0.000105783 0.000404150 -0.000067097 16 1 -0.000012621 -0.000195786 -0.000268044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355232 RMS 0.000816021 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 0.001459743 RMS 0.000504082 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=-1.38465192D-03 EMin= 1.23155075D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845457 RMS(Int)= 0.03608766 Iteration 2 RMS(Cart)= 0.04752558 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 6.91D-09 for atom 15. 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 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R3 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 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 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R9 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 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 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A2 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 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 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A10 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A13 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A16 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 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 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D2 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D3 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D4 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D5 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D6 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D7 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D8 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D9 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D10 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D13 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D14 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D15 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D20 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D21 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D22 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D23 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D24 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D25 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D26 3.11217 0.00048 -0.01617 0.04393 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 0.427341 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872278 0.284046 0.379378 2 6 0 -2.995467 -0.185457 -0.121557 3 6 0 -0.564085 0.387097 -0.358896 4 6 0 0.564085 -0.387097 0.358896 5 6 0 1.872278 -0.284046 -0.379378 6 6 0 2.995467 0.185457 0.121557 7 1 0 -1.845852 0.627385 1.401359 8 1 0 -3.066934 -0.553274 -1.129612 9 1 0 -3.900335 -0.233143 0.454423 10 1 0 -0.674526 0.010689 -1.372163 11 1 0 -0.274326 1.432802 -0.437168 12 1 0 0.274326 -1.432802 0.437168 13 1 0 0.674526 -0.010689 1.372163 14 1 0 1.845852 -0.627385 -1.401359 15 1 0 3.900335 0.233143 -0.454423 16 1 0 3.066934 0.553274 1.129612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 C 1.505669 2.509137 0.000000 4 C 2.527196 3.597486 1.545111 0.000000 5 C 3.862660 4.875566 2.527196 1.505669 0.000000 6 C 4.875566 6.007327 3.597486 2.509137 1.316405 7 H 1.078436 2.074029 2.190699 2.814906 4.222111 8 H 2.098894 1.075440 2.782544 3.927794 5.003114 9 H 2.094309 1.073691 3.489520 4.468095 5.832742 10 H 2.139447 2.643721 1.086549 2.165400 2.749309 11 H 2.130690 3.181664 1.087928 2.156080 2.749331 12 H 2.749331 3.543951 2.156080 1.087928 2.130690 13 H 2.749309 3.966181 2.165400 1.086549 2.139447 14 H 4.222111 5.027083 2.814906 2.190699 1.078436 15 H 5.832742 6.916510 4.468095 3.489520 2.094309 16 H 5.003114 6.234088 3.927794 2.782544 2.098894 6 7 8 9 10 6 C 0.000000 7 H 5.027083 0.000000 8 H 6.234088 3.048083 0.000000 9 H 6.916510 2.420350 1.818299 0.000000 10 H 3.966181 3.073230 2.469919 3.715067 0.000000 11 H 3.543951 2.549230 3.496088 4.088796 1.748365 12 H 3.181664 3.109532 3.793730 4.343648 2.501533 13 H 2.643721 2.600056 4.533409 4.671304 3.058059 14 H 2.074029 4.801911 4.920854 6.051283 2.600056 15 H 1.073691 6.051283 7.043945 7.867266 4.671304 16 H 1.075440 4.920854 6.629696 7.043945 4.533409 11 12 13 14 15 11 H 0.000000 12 H 3.045845 0.000000 13 H 2.501533 1.748365 0.000000 14 H 3.109532 2.549230 3.073230 0.000000 15 H 4.343648 4.088796 3.715067 2.420350 0.000000 16 H 3.793730 3.496088 2.469919 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872278 0.284046 0.379378 2 6 0 -2.995467 -0.185457 -0.121557 3 6 0 -0.564085 0.387097 -0.358896 4 6 0 0.564085 -0.387097 0.358896 5 6 0 1.872278 -0.284046 -0.379378 6 6 0 2.995467 0.185457 0.121557 7 1 0 -1.845852 0.627385 1.401359 8 1 0 -3.066934 -0.553274 -1.129612 9 1 0 -3.900335 -0.233143 0.454423 10 1 0 -0.674526 0.010689 -1.372163 11 1 0 -0.274326 1.432802 -0.437168 12 1 0 0.274326 -1.432802 0.437168 13 1 0 0.674526 -0.010689 1.372163 14 1 0 1.845852 -0.627385 -1.401359 15 1 0 3.900335 0.233143 -0.454423 16 1 0 3.066934 0.553274 1.129612 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481236 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512943716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001629 -0.001070 0.002280 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174745 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001529683 -0.000142394 0.002009571 2 6 -0.000551683 -0.001669156 -0.000400207 3 6 -0.000334861 0.002451322 -0.004829659 4 6 0.000334861 -0.002451322 0.004829659 5 6 0.001529683 0.000142394 -0.002009571 6 6 0.000551683 0.001669156 0.000400207 7 1 -0.000988234 0.000303385 -0.000971000 8 1 0.001298305 0.001144888 0.000061152 9 1 0.000639399 0.000369708 0.000834982 10 1 -0.000515805 -0.000180946 0.001075153 11 1 0.000506082 -0.001012949 0.000914859 12 1 -0.000506082 0.001012949 -0.000914859 13 1 0.000515805 0.000180946 -0.001075153 14 1 0.000988234 -0.000303385 0.000971000 15 1 -0.000639399 -0.000369708 -0.000834982 16 1 -0.001298305 -0.001144888 -0.000061152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829659 RMS 0.001427762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317644 RMS 0.000813543 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=-1.11532341D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699627 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283412 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 2.06D-08 for atom 15. 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 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R3 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 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 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R9 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 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 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A2 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 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 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A10 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A13 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A16 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 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 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D2 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D3 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D4 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D5 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D6 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D7 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D8 0.99880 0.00015 0.07976 0.07028 0.15003 1.14883 D9 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D10 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D13 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D14 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D15 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D20 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D21 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D22 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D23 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D24 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D25 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 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 0.215727 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862526 0.327326 0.384025 2 6 0 -2.956441 -0.215900 -0.105198 3 6 0 -0.546025 0.429199 -0.342422 4 6 0 0.546025 -0.429199 0.342422 5 6 0 1.862526 -0.327326 -0.384025 6 6 0 2.956441 0.215900 0.105198 7 1 0 -1.872331 0.741543 1.378865 8 1 0 -2.993776 -0.628891 -1.096955 9 1 0 -3.869858 -0.258126 0.457259 10 1 0 -0.662488 0.111419 -1.373846 11 1 0 -0.211186 1.462867 -0.356174 12 1 0 0.211186 -1.462867 0.356174 13 1 0 0.662488 -0.111419 1.373846 14 1 0 1.872331 -0.741543 -1.378865 15 1 0 3.869858 0.258126 -0.457259 16 1 0 2.993776 0.628891 1.096955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 C 1.507077 2.506498 0.000000 4 C 2.524912 3.537389 1.548687 0.000000 5 C 3.859338 4.828313 2.524912 1.507077 0.000000 6 C 4.828313 5.932359 3.537389 2.506498 1.315706 7 H 1.077673 2.072301 2.195330 2.879808 4.266077 8 H 2.094607 1.074960 2.771346 3.826470 4.917609 9 H 2.092247 1.073532 3.487087 4.420687 5.794202 10 H 2.139350 2.641747 1.085533 2.167567 2.747351 11 H 2.136416 3.227642 1.086635 2.154372 2.739681 12 H 2.739681 3.435353 2.154372 1.086635 2.136416 13 H 2.747351 3.910899 2.167567 1.085533 2.139350 14 H 4.266077 5.021510 2.879808 2.195330 1.077673 15 H 5.794202 6.851788 4.420687 3.487087 2.092247 16 H 4.917609 6.128941 3.826470 2.771346 2.094607 6 7 8 9 10 6 C 0.000000 7 H 5.021510 0.000000 8 H 6.128941 3.043914 0.000000 9 H 6.851788 2.416363 1.822243 0.000000 10 H 3.910899 3.072164 2.461632 3.711702 0.000000 11 H 3.435353 2.508001 3.559075 4.124242 1.750926 12 H 3.227642 3.200994 3.616473 4.256353 2.496928 13 H 2.641747 2.674485 4.443073 4.626425 3.058599 14 H 2.072301 4.881301 4.875567 6.047956 2.674485 15 H 1.073532 6.047956 6.950214 7.810637 4.626425 16 H 1.074960 4.875567 6.499695 6.950214 4.443073 11 12 13 14 15 11 H 0.000000 12 H 3.040684 0.000000 13 H 2.496928 1.750926 0.000000 14 H 3.200994 2.508001 3.072164 0.000000 15 H 4.256353 4.124242 3.711702 2.416363 0.000000 16 H 3.616473 3.559075 2.461632 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862526 0.327326 0.384025 2 6 0 -2.956441 -0.215900 -0.105198 3 6 0 -0.546025 0.429199 -0.342422 4 6 0 0.546025 -0.429199 0.342422 5 6 0 1.862526 -0.327326 -0.384025 6 6 0 2.956441 0.215900 0.105198 7 1 0 -1.872331 0.741543 1.378865 8 1 0 -2.993776 -0.628891 -1.096955 9 1 0 -3.869858 -0.258126 0.457259 10 1 0 -0.662488 0.111419 -1.373846 11 1 0 -0.211186 1.462867 -0.356174 12 1 0 0.211186 -1.462867 0.356174 13 1 0 0.662488 -0.111419 1.373846 14 1 0 1.872331 -0.741543 -1.378865 15 1 0 3.869858 0.258126 -0.457259 16 1 0 2.993776 0.628891 1.096955 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220193 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938092071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000047 -0.001335 0.000360 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458177 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775025 0.001858354 0.000839775 2 6 -0.001112205 0.000250746 -0.000954959 3 6 -0.000306423 0.001199793 -0.002056267 4 6 0.000306423 -0.001199793 0.002056267 5 6 0.000775025 -0.001858354 -0.000839775 6 6 0.001112205 -0.000250746 0.000954959 7 1 -0.000062433 -0.000841999 -0.000133443 8 1 0.000656473 -0.000107506 0.000204926 9 1 0.000400625 -0.000415302 0.000508168 10 1 -0.000188518 -0.000306955 0.000551681 11 1 -0.000199146 -0.000610069 0.000260782 12 1 0.000199146 0.000610069 -0.000260782 13 1 0.000188518 0.000306955 -0.000551681 14 1 0.000062433 0.000841999 0.000133443 15 1 -0.000400625 0.000415302 -0.000508168 16 1 -0.000656473 0.000107506 -0.000204926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056267 RMS 0.000802423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032725 RMS 0.000475287 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 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48876859D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 15. 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 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R3 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 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 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R9 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 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 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A2 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 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 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A10 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A13 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A16 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 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 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D2 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D3 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D4 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D5 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D6 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D7 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D8 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D9 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D10 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D13 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D14 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D15 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 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 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D23 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D24 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D25 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025971 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863061 0.339711 0.382264 2 6 0 -2.953983 -0.210235 -0.107434 3 6 0 -0.543967 0.432449 -0.345048 4 6 0 0.543967 -0.432449 0.345048 5 6 0 1.863061 -0.339711 -0.382264 6 6 0 2.953983 0.210235 0.107434 7 1 0 -1.870418 0.739295 1.382445 8 1 0 -2.984262 -0.625471 -1.098298 9 1 0 -3.861895 -0.271869 0.461766 10 1 0 -0.663100 0.108724 -1.373626 11 1 0 -0.201662 1.462538 -0.361239 12 1 0 0.201662 -1.462538 0.361239 13 1 0 0.663100 -0.108724 1.373626 14 1 0 1.870418 -0.739295 -1.382445 15 1 0 3.861895 0.271869 -0.461766 16 1 0 2.984262 0.625471 1.098298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 C 1.509170 2.505530 0.000000 4 C 2.528122 3.534086 1.551734 0.000000 5 C 3.863950 4.826614 2.528122 1.509170 0.000000 6 C 4.826614 5.926805 3.534086 2.505530 1.316189 7 H 1.077072 2.072548 2.199514 2.877226 4.268175 8 H 2.093020 1.074779 2.764349 3.816924 4.908249 9 H 2.091815 1.073356 3.486497 4.410332 5.787238 10 H 2.139255 2.636877 1.084879 2.168805 2.750524 11 H 2.138641 3.230767 1.085596 2.155407 2.740735 12 H 2.740735 3.427246 2.155407 1.085596 2.138641 13 H 2.750524 3.909875 2.168805 1.084879 2.139255 14 H 4.268175 5.018008 2.877226 2.199514 1.077072 15 H 5.787238 6.842088 4.410332 3.486497 2.091815 16 H 4.908249 6.116776 3.816924 2.764349 2.093020 6 7 8 9 10 6 C 0.000000 7 H 5.018008 0.000000 8 H 6.116776 3.042585 0.000000 9 H 6.842088 2.415798 1.824576 0.000000 10 H 3.909875 3.074275 2.450029 3.707534 0.000000 11 H 3.427246 2.519576 3.556108 4.133136 1.752332 12 H 3.230767 3.191308 3.602922 4.235599 2.495282 13 H 2.636877 2.671690 4.436292 4.618840 3.058346 14 H 2.072548 4.881056 4.864321 6.039787 2.671690 15 H 1.073356 6.039787 6.933993 7.797789 4.618840 16 H 1.074779 4.864321 6.481757 6.933993 4.436292 11 12 13 14 15 11 H 0.000000 12 H 3.039855 0.000000 13 H 2.495282 1.752332 0.000000 14 H 3.191308 2.519576 3.074275 0.000000 15 H 4.235599 4.133136 3.707534 2.415798 0.000000 16 H 3.602922 3.556108 2.450029 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863061 0.339711 0.382264 2 6 0 -2.953983 -0.210235 -0.107434 3 6 0 -0.543967 0.432449 -0.345048 4 6 0 0.543967 -0.432449 0.345048 5 6 0 1.863061 -0.339711 -0.382264 6 6 0 2.953983 0.210235 0.107434 7 1 0 -1.870418 0.739295 1.382445 8 1 0 -2.984262 -0.625471 -1.098298 9 1 0 -3.861895 -0.271869 0.461766 10 1 0 -0.663100 0.108724 -1.373626 11 1 0 -0.201662 1.462538 -0.361239 12 1 0 0.201662 -1.462538 0.361239 13 1 0 0.663100 -0.108724 1.373626 14 1 0 1.870418 -0.739295 -1.382445 15 1 0 3.861895 0.271869 -0.461766 16 1 0 2.984262 0.625471 1.098298 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947186 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578613582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000761 0.000291 0.000959 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297964 -0.000877789 0.000263759 2 6 0.000102037 -0.000328665 0.000067154 3 6 -0.000376688 0.000918300 -0.000494162 4 6 0.000376688 -0.000918300 0.000494162 5 6 -0.000297964 0.000877789 -0.000263759 6 6 -0.000102037 0.000328665 -0.000067154 7 1 -0.000042263 0.000231704 -0.000211830 8 1 0.000011670 0.000231175 0.000002884 9 1 -0.000110788 0.000276369 -0.000095504 10 1 -0.000129156 -0.000038464 0.000112542 11 1 0.000035904 -0.000026029 -0.000069989 12 1 -0.000035904 0.000026029 0.000069989 13 1 0.000129156 0.000038464 -0.000112542 14 1 0.000042263 -0.000231704 0.000211830 15 1 0.000110788 -0.000276369 0.000095504 16 1 -0.000011670 -0.000231175 -0.000002884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918300 RMS 0.000327272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552712 RMS 0.000150748 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94959886D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253627 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001257 ClnCor: largest displacement from symmetrization is 2.42D-08 for atom 15. 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 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R3 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 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 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R9 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 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 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A2 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 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 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A10 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A13 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A16 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 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 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D2 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D3 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D4 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D5 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D6 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D7 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D8 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D9 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D10 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D13 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D14 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D15 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 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 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D23 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D24 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D25 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030390 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864871 0.329424 0.384401 2 6 0 -2.960337 -0.208186 -0.109012 3 6 0 -0.548303 0.426192 -0.347053 4 6 0 0.548303 -0.426192 0.347053 5 6 0 1.864871 -0.329424 -0.384401 6 6 0 2.960337 0.208186 0.109012 7 1 0 -1.869287 0.724382 1.386233 8 1 0 -2.994513 -0.612466 -1.104131 9 1 0 -3.869313 -0.264731 0.459067 10 1 0 -0.669382 0.092642 -1.372116 11 1 0 -0.213927 1.458620 -0.373292 12 1 0 0.213927 -1.458620 0.373292 13 1 0 0.669382 -0.092642 1.372116 14 1 0 1.869287 -0.724382 -1.386233 15 1 0 3.869313 0.264731 -0.459067 16 1 0 2.994513 0.612466 1.104131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 C 1.509219 2.505396 0.000000 4 C 2.528983 3.544866 1.552702 0.000000 5 C 3.864727 4.834581 2.528983 1.509219 0.000000 6 C 4.834581 5.939299 3.544866 2.505396 1.316254 7 H 1.076884 2.072638 2.199590 2.872013 4.264926 8 H 2.092600 1.074650 2.763317 3.833037 4.920542 9 H 2.091981 1.073382 3.486591 4.421985 5.796248 10 H 2.137898 2.633325 1.084744 2.169674 2.752483 11 H 2.138877 3.223484 1.085543 2.156944 2.742011 12 H 2.742011 3.445599 2.156944 1.085543 2.138877 13 H 2.752483 3.921983 2.169674 1.084744 2.137898 14 H 4.264926 5.022253 2.872013 2.199590 1.076884 15 H 5.796248 6.854948 4.421985 3.486591 2.091981 16 H 4.920542 6.132326 3.833037 2.763317 2.092600 6 7 8 9 10 6 C 0.000000 7 H 5.022253 0.000000 8 H 6.132326 3.042237 0.000000 9 H 6.854948 2.416213 1.824770 0.000000 10 H 3.921983 3.073655 2.444427 3.704120 0.000000 11 H 3.445599 2.524926 3.543328 4.126089 1.752422 12 H 3.223484 3.182975 3.632195 4.255065 2.496617 13 H 2.633325 2.666941 4.452656 4.632821 3.058991 14 H 2.072638 4.874672 4.873260 6.045490 2.666941 15 H 1.073382 6.045490 6.949654 7.810867 4.632821 16 H 1.074650 4.873260 6.499639 6.949654 4.452656 11 12 13 14 15 11 H 0.000000 12 H 3.041502 0.000000 13 H 2.496617 1.752422 0.000000 14 H 3.182975 2.524926 3.073655 0.000000 15 H 4.255065 4.126089 3.704120 2.416213 0.000000 16 H 3.632195 3.543328 2.444427 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864871 0.329424 0.384401 2 6 0 -2.960337 -0.208186 -0.109012 3 6 0 -0.548303 0.426192 -0.347053 4 6 0 0.548303 -0.426192 0.347053 5 6 0 1.864871 -0.329424 -0.384401 6 6 0 2.960337 0.208186 0.109012 7 1 0 -1.869287 0.724382 1.386233 8 1 0 -2.994513 -0.612466 -1.104131 9 1 0 -3.869313 -0.264731 0.459067 10 1 0 -0.669382 0.092642 -1.372116 11 1 0 -0.213927 1.458620 -0.373292 12 1 0 0.213927 -1.458620 0.373292 13 1 0 0.669382 -0.092642 1.372116 14 1 0 1.869287 -0.724382 -1.386233 15 1 0 3.869313 0.264731 -0.459067 16 1 0 2.994513 0.612466 1.104131 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364502 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628341435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 0.000004 -0.000404 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004648 -0.000077425 -0.000187954 2 6 0.000126641 0.000013472 0.000097518 3 6 -0.000242079 -0.000022465 0.000052769 4 6 0.000242079 0.000022465 -0.000052769 5 6 0.000004648 0.000077425 0.000187954 6 6 -0.000126641 -0.000013472 -0.000097518 7 1 0.000026237 0.000030409 0.000020559 8 1 -0.000013216 0.000004059 0.000003658 9 1 -0.000005751 0.000015820 -0.000016349 10 1 0.000033267 -0.000018320 -0.000018751 11 1 0.000066938 0.000002751 0.000061781 12 1 -0.000066938 -0.000002751 -0.000061781 13 1 -0.000033267 0.000018320 0.000018751 14 1 -0.000026237 -0.000030409 -0.000020559 15 1 0.000005751 -0.000015820 0.000016349 16 1 0.000013216 -0.000004059 -0.000003658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242079 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 0.000151905 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=-3.18218853D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325353 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 7.50D-09 for atom 12. 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 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R3 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 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 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R9 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 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 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A2 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 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 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A10 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A13 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A16 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 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 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D2 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D3 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D4 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D5 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D6 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D7 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D8 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D9 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D10 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D13 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D14 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D15 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D20 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D21 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D22 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D23 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D24 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D25 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 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 0.008063 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864233 0.331169 0.384028 2 6 0 -2.958583 -0.209352 -0.108350 3 6 0 -0.547467 0.427795 -0.346454 4 6 0 0.547467 -0.427795 0.346454 5 6 0 1.864233 -0.331169 -0.384028 6 6 0 2.958583 0.209352 0.108350 7 1 0 -1.869556 0.728600 1.384920 8 1 0 -2.991896 -0.616063 -1.102504 9 1 0 -3.867804 -0.265547 0.459369 10 1 0 -0.668013 0.096909 -1.372470 11 1 0 -0.211078 1.459661 -0.369517 12 1 0 0.211078 -1.459661 0.369517 13 1 0 0.668013 -0.096909 1.372470 14 1 0 1.869556 -0.728600 -1.384920 15 1 0 3.867804 0.265547 -0.459369 16 1 0 2.991896 0.616063 1.102504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 C 1.508912 2.505221 0.000000 4 C 2.528584 3.542168 1.552751 0.000000 5 C 3.863944 4.832225 2.528584 1.508912 0.000000 6 C 4.832225 5.935919 3.542168 2.505221 1.316131 7 H 1.076924 2.072580 2.199104 2.873614 4.265380 8 H 2.092521 1.074646 2.763418 3.829101 4.917252 9 H 2.091899 1.073380 3.486361 4.419694 5.794125 10 H 2.138014 2.634105 1.084769 2.169656 2.751825 11 H 2.138749 3.225306 1.085559 2.156500 2.741204 12 H 2.741204 3.440695 2.156500 1.085559 2.138749 13 H 2.751825 3.918887 2.169656 1.084769 2.138014 14 H 4.265380 5.020973 2.873614 2.199104 1.076924 15 H 5.794125 6.851884 4.419694 3.486361 2.091899 16 H 4.917252 6.128269 3.829101 2.763418 2.092521 6 7 8 9 10 6 C 0.000000 7 H 5.020973 0.000000 8 H 6.128269 3.042209 0.000000 9 H 6.851884 2.416189 1.824698 0.000000 10 H 3.918887 3.073424 2.445740 3.704818 0.000000 11 H 3.440695 2.522508 3.546667 4.127353 1.752655 12 H 3.225306 3.185681 3.624575 4.251030 2.496043 13 H 2.634105 2.668497 4.448589 4.629885 3.058959 14 H 2.072580 4.876104 4.870948 6.044263 2.668497 15 H 1.073380 6.044263 6.945959 7.808059 4.629885 16 H 1.074646 4.870948 6.495071 6.945959 4.448589 11 12 13 14 15 11 H 0.000000 12 H 3.040860 0.000000 13 H 2.496043 1.752655 0.000000 14 H 3.185681 2.522508 3.073424 0.000000 15 H 4.251030 4.127353 3.704818 2.416189 0.000000 16 H 3.624575 3.546667 2.445740 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864233 0.331169 0.384028 2 6 0 -2.958583 -0.209352 -0.108350 3 6 0 -0.547467 0.427795 -0.346454 4 6 0 0.547467 -0.427795 0.346454 5 6 0 1.864233 -0.331169 -0.384028 6 6 0 2.958583 0.209352 0.108350 7 1 0 -1.869556 0.728600 1.384920 8 1 0 -2.991896 -0.616063 -1.102504 9 1 0 -3.867804 -0.265547 0.459369 10 1 0 -0.668013 0.096909 -1.372470 11 1 0 -0.211078 1.459661 -0.369517 12 1 0 0.211078 -1.459661 0.369517 13 1 0 0.668013 -0.096909 1.372470 14 1 0 1.869556 -0.728600 -1.384920 15 1 0 3.867804 0.265547 -0.459369 16 1 0 2.991896 0.616063 1.102504 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977081456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000031 0.000019 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027605 -0.000002999 -0.000000828 2 6 -0.000026796 0.000002637 0.000001492 3 6 -0.000067245 0.000041879 -0.000013896 4 6 0.000067245 -0.000041879 0.000013896 5 6 -0.000027605 0.000002999 0.000000828 6 6 0.000026796 -0.000002637 -0.000001492 7 1 -0.000002592 0.000008606 0.000005028 8 1 -0.000002847 -0.000001389 -0.000005726 9 1 0.000003372 -0.000006761 -0.000000103 10 1 0.000019295 -0.000001976 0.000004380 11 1 0.000002599 -0.000000998 -0.000002496 12 1 -0.000002599 0.000000998 0.000002496 13 1 -0.000019295 0.000001976 -0.000004380 14 1 0.000002592 -0.000008606 -0.000005028 15 1 -0.000003372 0.000006761 0.000000103 16 1 0.000002847 0.000001389 0.000005726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067245 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 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52202924D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017135 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.93D-10 for atom 12. 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 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R3 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 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 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 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 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A2 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 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 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A10 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A13 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A16 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 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 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D2 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D3 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D4 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D5 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D6 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D7 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D8 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D9 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D10 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D13 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D14 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D15 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 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 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D23 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D24 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D25 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 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=-2.036921D-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) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0769 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5528 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0848 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.8058 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6797 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5065 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8227 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8675 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3095 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.3488 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.9612 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.9726 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4122 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3445 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.715 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3488 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.3445 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4122 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9726 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9612 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.715 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8058 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -1.0921 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 179.1081 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 179.9897 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 0.1899 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -114.6688 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 6.7722 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 125.2257 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 64.2899 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -174.2691 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -55.8156 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) 58.9374 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -58.2398 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.2398 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -62.8228 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.9374 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 62.8228 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6688 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2899 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -125.2257 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 55.8156 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.7722 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 174.2691 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864233 0.331169 0.384028 2 6 0 -2.958583 -0.209352 -0.108350 3 6 0 -0.547467 0.427795 -0.346454 4 6 0 0.547467 -0.427795 0.346454 5 6 0 1.864233 -0.331169 -0.384028 6 6 0 2.958583 0.209352 0.108350 7 1 0 -1.869556 0.728600 1.384920 8 1 0 -2.991896 -0.616063 -1.102504 9 1 0 -3.867804 -0.265547 0.459369 10 1 0 -0.668013 0.096909 -1.372470 11 1 0 -0.211078 1.459661 -0.369517 12 1 0 0.211078 -1.459661 0.369517 13 1 0 0.668013 -0.096909 1.372470 14 1 0 1.869556 -0.728600 -1.384920 15 1 0 3.867804 0.265547 -0.459369 16 1 0 2.991896 0.616063 1.102504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 C 1.508912 2.505221 0.000000 4 C 2.528584 3.542168 1.552751 0.000000 5 C 3.863944 4.832225 2.528584 1.508912 0.000000 6 C 4.832225 5.935919 3.542168 2.505221 1.316131 7 H 1.076924 2.072580 2.199104 2.873614 4.265380 8 H 2.092521 1.074646 2.763418 3.829101 4.917252 9 H 2.091899 1.073380 3.486361 4.419694 5.794125 10 H 2.138014 2.634105 1.084769 2.169656 2.751825 11 H 2.138749 3.225306 1.085559 2.156500 2.741204 12 H 2.741204 3.440695 2.156500 1.085559 2.138749 13 H 2.751825 3.918887 2.169656 1.084769 2.138014 14 H 4.265380 5.020973 2.873614 2.199104 1.076924 15 H 5.794125 6.851884 4.419694 3.486361 2.091899 16 H 4.917252 6.128269 3.829101 2.763418 2.092521 6 7 8 9 10 6 C 0.000000 7 H 5.020973 0.000000 8 H 6.128269 3.042209 0.000000 9 H 6.851884 2.416189 1.824698 0.000000 10 H 3.918887 3.073424 2.445740 3.704818 0.000000 11 H 3.440695 2.522508 3.546667 4.127353 1.752655 12 H 3.225306 3.185681 3.624575 4.251030 2.496043 13 H 2.634105 2.668497 4.448589 4.629885 3.058959 14 H 2.072580 4.876104 4.870948 6.044263 2.668497 15 H 1.073380 6.044263 6.945959 7.808059 4.629885 16 H 1.074646 4.870948 6.495071 6.945959 4.448589 11 12 13 14 15 11 H 0.000000 12 H 3.040860 0.000000 13 H 2.496043 1.752655 0.000000 14 H 3.185681 2.522508 3.073424 0.000000 15 H 4.251030 4.127353 3.704818 2.416189 0.000000 16 H 3.624575 3.546667 2.445740 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864233 0.331169 0.384028 2 6 0 -2.958583 -0.209352 -0.108350 3 6 0 -0.547467 0.427795 -0.346454 4 6 0 0.547467 -0.427795 0.346454 5 6 0 1.864233 -0.331169 -0.384028 6 6 0 2.958583 0.209352 0.108350 7 1 0 -1.869556 0.728600 1.384920 8 1 0 -2.991896 -0.616063 -1.102504 9 1 0 -3.867804 -0.265547 0.459369 10 1 0 -0.668013 0.096909 -1.372470 11 1 0 -0.211078 1.459661 -0.369517 12 1 0 0.211078 -1.459661 0.369517 13 1 0 0.668013 -0.096909 1.372470 14 1 0 1.869556 -0.728600 -1.384920 15 1 0 3.867804 0.265547 -0.459369 16 1 0 2.991896 0.616063 1.102504 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268853 0.544571 0.273842 -0.082180 0.004460 -0.000055 2 C 0.544571 5.195556 -0.080102 0.000763 -0.000055 0.000000 3 C 0.273842 -0.080102 5.462989 0.234554 -0.082180 0.000763 4 C -0.082180 0.000763 0.234554 5.462989 0.273842 -0.080102 5 C 0.004460 -0.000055 -0.082180 0.273842 5.268853 0.544571 6 C -0.000055 0.000000 0.000763 -0.080102 0.544571 5.195556 7 H 0.398238 -0.040980 -0.040147 -0.000137 -0.000032 0.000002 8 H -0.054808 0.399805 -0.001951 0.000056 -0.000001 0.000000 9 H -0.051141 0.396010 0.002628 -0.000070 0.000001 0.000000 10 H -0.049643 0.001785 0.391661 -0.043498 -0.000107 0.000182 11 H -0.045509 0.000950 0.382656 -0.049134 0.000959 0.000918 12 H 0.000959 0.000918 -0.049134 0.382656 -0.045509 0.000950 13 H -0.000107 0.000182 -0.043498 0.391661 -0.049643 0.001785 14 H -0.000032 0.000002 -0.000137 -0.040147 0.398238 -0.040980 15 H 0.000001 0.000000 -0.000070 0.002628 -0.051141 0.396010 16 H -0.000001 0.000000 0.000056 -0.001951 -0.054808 0.399805 7 8 9 10 11 12 1 C 0.398238 -0.054808 -0.051141 -0.049643 -0.045509 0.000959 2 C -0.040980 0.399805 0.396010 0.001785 0.000950 0.000918 3 C -0.040147 -0.001951 0.002628 0.391661 0.382656 -0.049134 4 C -0.000137 0.000056 -0.000070 -0.043498 -0.049134 0.382656 5 C -0.000032 -0.000001 0.000001 -0.000107 0.000959 -0.045509 6 C 0.000002 0.000000 0.000000 0.000182 0.000918 0.000950 7 H 0.459301 0.002310 -0.002115 0.002211 -0.000553 0.000209 8 H 0.002310 0.469531 -0.021668 0.002263 0.000058 0.000062 9 H -0.002115 -0.021668 0.466151 0.000055 -0.000059 -0.000010 10 H 0.002211 0.002263 0.000055 0.499274 -0.022574 -0.001045 11 H -0.000553 0.000058 -0.000059 -0.022574 0.500985 0.003368 12 H 0.000209 0.000062 -0.000010 -0.001045 0.003368 0.500985 13 H 0.001403 0.000003 0.000000 0.002813 -0.001045 -0.022574 14 H 0.000000 0.000000 0.000000 0.001403 0.000209 -0.000553 15 H 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.000059 16 H 0.000000 0.000000 0.000000 0.000003 0.000062 0.000058 13 14 15 16 1 C -0.000107 -0.000032 0.000001 -0.000001 2 C 0.000182 0.000002 0.000000 0.000000 3 C -0.043498 -0.000137 -0.000070 0.000056 4 C 0.391661 -0.040147 0.002628 -0.001951 5 C -0.049643 0.398238 -0.051141 -0.054808 6 C 0.001785 -0.040980 0.396010 0.399805 7 H 0.001403 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.002813 0.001403 0.000000 0.000003 11 H -0.001045 0.000209 -0.000010 0.000062 12 H -0.022574 -0.000553 -0.000059 0.000058 13 H 0.499274 0.002211 0.000055 0.002263 14 H 0.002211 0.459301 -0.002115 0.002310 15 H 0.000055 -0.002115 0.466151 -0.021668 16 H 0.002263 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.207448 2 C -0.419405 3 C -0.451931 4 C -0.451931 5 C -0.207448 6 C -0.419405 7 H 0.220290 8 H 0.204339 9 H 0.210218 10 H 0.215216 11 H 0.228721 12 H 0.228721 13 H 0.215216 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 3 C -0.007994 4 C -0.007994 5 C 0.012842 6 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= -38.9062 YY= -41.1192 ZZ= -37.1615 XY= 1.5481 XZ= -0.5407 YZ= 2.1907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1561 YY= -2.0569 ZZ= 1.9008 XY= 1.5481 XZ= -0.5407 YZ= 2.1907 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= -1018.4920 YYYY= -89.3012 ZZZZ= -95.4153 XXXY= 33.6458 XXXZ= -10.7761 YYYX= 2.8272 YYYZ= -2.8462 ZZZX= 7.1501 ZZZY= 1.9352 XXYY= -214.0599 XXZZ= -186.6586 YYZZ= -31.7411 XXYZ= 10.7164 YYXZ= 2.7844 ZZXY= 1.0541 N-N= 2.130977081456D+02 E-N=-9.643706281710D+02 KE= 2.312831655523D+02 Symmetry AG KE= 1.171603307519D+02 Symmetry AU KE= 1.141228348003D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|ML4111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||hexadiene_anti2_opt||0,1|C,-1.86 42333649,0.3311689291,0.3840276081|C,-2.9585833648,-0.2093523806,-0.10 83500865|C,-0.547467093,0.4277945684,-0.3464544765|C,0.547467093,-0.42 77945684,0.3464544765|C,1.8642333649,-0.3311689291,-0.3840276081|C,2.9 585833648,0.2093523806,0.1083500865|H,-1.8695556813,0.7285996562,1.384 9195782|H,-2.9918958207,-0.6160626092,-1.1025035327|H,-3.8678043402,-0 .2655473934,0.4593689117|H,-0.6680130178,0.0969090496,-1.3724701392|H, -0.2110776449,1.4596611814,-0.3695167936|H,0.2110776449,-1.4596611814, 0.3695167936|H,0.6680130178,-0.0969090496,1.3724701392|H,1.8695556813, -0.7285996562,-1.3849195782|H,3.8678043402,0.2655473934,-0.4593689117| H,2.9918958207,0.6160626092,1.1025035327||Version=EM64W-G09RevD.01|Sta te=1-AG|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipole=0.,0.,0 .|Quadrupole=0.1160382,-1.5292219,1.4131836,1.1509635,-0.4020178,1.628 7671|PG=CI [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:26:09 2014.