Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1280. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ anti2_optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77024 3.12102 1.21075 H -2.61874 2.46919 1.20262 H -1.07976 2.79832 1.96175 C -2.22983 4.55807 1.51941 H -1.68636 5.3903 1.12326 C -3.32259 4.76862 2.29279 H -3.86606 3.9364 2.68894 H -3.64191 5.76709 2.50724 C -1.08323 3.08657 -0.16708 H -0.23473 3.73841 -0.15895 H -1.77371 3.40927 -0.91808 C -0.62364 1.64952 -0.47574 H -1.16711 0.8173 -0.07959 C 0.46912 1.43897 -1.24912 H 1.01259 2.2712 -1.64527 H 0.78845 0.4405 -1.46358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.3552 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -150.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 30.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 90.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -90.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -30.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 60.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -180.0 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -180.0 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D20 D(1,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -1.770239 3.121023 1.210752 2 1 0 -2.618736 2.469190 1.202620 3 1 0 -1.079757 2.798324 1.961751 4 6 0 -2.229827 4.558071 1.519414 5 1 0 -1.686359 5.390298 1.123257 6 6 0 -3.322590 4.768623 2.292785 7 1 0 -3.866059 3.936396 2.688943 8 1 0 -3.641915 5.767091 2.507244 9 6 0 -1.083228 3.086573 -0.167083 10 1 0 -0.234731 3.738406 -0.158951 11 1 0 -1.773711 3.409272 -0.918082 12 6 0 -0.623640 1.649525 -0.475745 13 1 0 -1.167109 0.817298 -0.079588 14 6 0 0.469123 1.438973 -1.249116 15 1 0 1.012591 2.271200 -1.645274 16 1 0 0.788447 0.440504 -1.463576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.272510 3.067328 2.790944 1.070000 0.000000 6 C 2.509019 2.640315 3.003658 1.355200 2.105120 7 H 2.691159 2.432624 3.096368 2.105120 3.052261 8 H 3.490808 3.691218 3.959267 2.105120 2.425200 9 C 1.540000 2.148263 2.148263 2.514809 2.708485 10 H 2.148263 3.024610 2.468846 2.732978 2.545589 11 H 2.148263 2.468846 3.024610 2.732978 2.845902 12 C 2.514809 2.732978 2.732978 3.875582 4.204707 13 H 2.708485 2.545589 2.845902 4.204707 4.756972 14 C 3.727598 4.075197 3.815302 4.967682 5.087949 15 H 4.077159 4.619116 4.203142 5.075264 4.967682 16 H 4.569911 4.778395 4.558768 5.912915 6.108749 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.727598 4.077159 4.569911 0.000000 10 H 4.075197 4.619116 4.778395 1.070000 0.000000 11 H 3.815302 4.203142 4.558767 1.070000 1.747303 12 C 4.967682 5.075264 5.912914 1.540000 2.148263 13 H 5.087949 4.967682 6.108749 2.272510 3.067328 14 C 6.165121 6.367042 7.052906 2.509019 2.640315 15 H 6.367042 6.734948 7.150461 2.691159 2.432624 16 H 7.052906 7.150461 7.985490 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343505 0.017225 0.688918 2 1 0 -1.192002 -0.634608 0.680786 3 1 0 0.346977 -0.305474 1.439916 4 6 0 -0.803093 1.454273 0.997579 5 1 0 -0.259625 2.286500 0.601422 6 6 0 -1.895857 1.664825 1.770951 7 1 0 -2.439325 0.832598 2.167108 8 1 0 -2.215181 2.663293 1.985410 9 6 0 0.343505 -0.017225 -0.688918 10 1 0 1.192002 0.634608 -0.680786 11 1 0 -0.346977 0.305474 -1.439916 12 6 0 0.803093 -1.454273 -0.997579 13 1 0 0.259625 -2.286500 -0.601422 14 6 0 1.895857 -1.664825 -1.770951 15 1 0 2.439325 -0.832598 -2.167108 16 1 0 2.215181 -2.663293 -1.985410 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753036 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 210.9458800376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294540 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 5.451121 0.392744 0.382889 0.277539 -0.032422 -0.085311 2 H 0.392744 0.490198 -0.022753 -0.045351 0.001724 -0.000133 3 H 0.382889 -0.022753 0.492632 -0.045504 0.001060 -0.001327 4 C 0.277539 -0.045351 -0.045504 5.278820 0.398196 0.540405 5 H -0.032422 0.001724 0.001060 0.398196 0.446657 -0.038773 6 C -0.085311 -0.000133 -0.001327 0.540405 -0.038773 5.213514 7 H -0.001583 0.001584 0.000271 -0.054113 0.001977 0.400332 8 H 0.002666 0.000062 -0.000059 -0.051049 -0.001300 0.393662 9 C 0.235494 -0.044334 -0.046820 -0.079870 -0.002282 0.002974 10 H -0.044334 0.003005 -0.001510 -0.001007 0.001669 0.000064 11 H -0.046820 -0.001510 0.003303 0.000297 0.000477 0.000133 12 C -0.079870 -0.001007 0.000297 0.004563 0.000020 -0.000074 13 H -0.002282 0.001669 0.000477 0.000020 0.000001 0.000000 14 C 0.002974 0.000064 0.000133 -0.000074 0.000000 0.000000 15 H 0.000020 0.000001 0.000007 0.000000 0.000000 0.000000 16 H -0.000074 0.000001 -0.000003 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.001583 0.002666 0.235494 -0.044334 -0.046820 -0.079870 2 H 0.001584 0.000062 -0.044334 0.003005 -0.001510 -0.001007 3 H 0.000271 -0.000059 -0.046820 -0.001510 0.003303 0.000297 4 C -0.054113 -0.051049 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001977 -0.001300 -0.002282 0.001669 0.000477 0.000020 6 C 0.400332 0.393662 0.002974 0.000064 0.000133 -0.000074 7 H 0.463262 -0.018968 0.000020 0.000001 0.000007 0.000000 8 H -0.018968 0.465117 -0.000074 0.000001 -0.000003 0.000000 9 C 0.000020 -0.000074 5.451121 0.392744 0.382889 0.277539 10 H 0.000001 0.000001 0.392744 0.490198 -0.022753 -0.045351 11 H 0.000007 -0.000003 0.382889 -0.022753 0.492632 -0.045504 12 C 0.000000 0.000000 0.277539 -0.045351 -0.045504 5.278820 13 H 0.000000 0.000000 -0.032422 0.001724 0.001060 0.398196 14 C 0.000000 0.000000 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000000 0.000000 -0.001583 0.001584 0.000271 -0.054113 16 H 0.000000 0.000000 0.002666 0.000062 -0.000059 -0.051049 13 14 15 16 1 C -0.002282 0.002974 0.000020 -0.000074 2 H 0.001669 0.000064 0.000001 0.000001 3 H 0.000477 0.000133 0.000007 -0.000003 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001724 -0.000133 0.001584 0.000062 11 H 0.001060 -0.001327 0.000271 -0.000059 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken charges: 1 1 C -0.452752 2 H 0.224036 3 H 0.236906 4 C -0.222873 5 H 0.222995 6 C -0.425466 7 H 0.207209 8 H 0.209944 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.000122 6 C -0.008312 9 C 0.008190 12 C 0.000122 14 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2817 YY= -36.9668 ZZ= -41.3867 XY= 1.1773 XZ= -1.9851 YZ= -0.9941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0699 YY= 2.2450 ZZ= -2.1750 XY= 1.1773 XZ= -1.9851 YZ= -0.9941 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= -430.6945 YYYY= -424.6393 ZZZZ= -465.6961 XXXY= 178.8051 XXXZ= 165.8198 YYYX= 157.8381 YYYZ= -159.0255 ZZZX= 181.7790 ZZZY= -192.3760 XXYY= -143.1643 XXZZ= -124.7324 YYZZ= -153.3222 XXYZ= -48.6018 YYXZ= 48.6062 ZZXY= 51.6486 N-N= 2.109458800376D+02 E-N=-9.599511003958D+02 KE= 2.311246841693D+02 Symmetry AG KE= 1.171338530450D+02 Symmetry AU KE= 1.139908311243D+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 0.003150646 0.035095474 -0.012189281 2 1 -0.007236217 -0.005610630 0.002440866 3 1 0.007063353 -0.004557777 0.007120653 4 6 -0.047451619 -0.014836418 0.035695747 5 1 0.004586264 -0.000243098 -0.001947748 6 6 0.044009993 0.000034827 -0.032094984 7 1 -0.004424285 0.001359597 0.002482377 8 1 -0.004523083 0.000063176 0.003688751 9 6 -0.003150646 -0.035095474 0.012189281 10 1 0.007236217 0.005610630 -0.002440866 11 1 -0.007063353 0.004557777 -0.007120653 12 6 0.047451619 0.014836418 -0.035695747 13 1 -0.004586264 0.000243098 0.001947748 14 6 -0.044009993 -0.000034827 0.032094984 15 1 0.004424285 -0.001359597 -0.002482377 16 1 0.004523083 -0.000063176 -0.003688751 ------------------------------------------------------------------- Cartesian Forces: Max 0.047451619 RMS 0.018709219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840186 RMS 0.009138562 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=-1.52786232D-02 EMin= 2.36823812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012017 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 2.63D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R4 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R5 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R6 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R7 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R8 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A3 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A4 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A5 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A8 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A9 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A10 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A11 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A12 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D2 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D3 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D4 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D5 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D6 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D9 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D10 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 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 0.00182 0.00000 0.02154 0.02143 -1.02577 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D17 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D18 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D19 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.099770 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 -1.764907 3.139512 1.219594 2 1 0 -2.608741 2.461941 1.243998 3 1 0 -1.048789 2.823343 1.970775 4 6 0 -2.263541 4.539593 1.558953 5 1 0 -1.694287 5.363134 1.170359 6 6 0 -3.327878 4.780288 2.291548 7 1 0 -3.918855 3.976390 2.685963 8 1 0 -3.637136 5.783399 2.513612 9 6 0 -1.088561 3.068084 -0.175925 10 1 0 -0.244727 3.745655 -0.200329 11 1 0 -1.804679 3.384253 -0.927106 12 6 0 -0.589927 1.668003 -0.515284 13 1 0 -1.159181 0.844462 -0.126690 14 6 0 0.474410 1.427307 -1.247879 15 1 0 1.065387 2.231206 -1.642294 16 1 0 0.783668 0.424196 -1.469943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082476 0.000000 3 H 1.084924 1.758484 0.000000 4 C 1.524476 2.129553 2.142600 0.000000 5 H 2.225288 3.042790 2.740050 1.073907 0.000000 6 C 2.506813 2.643720 3.021056 1.314322 2.065283 7 H 2.736804 2.467634 3.174632 2.080243 3.028006 8 H 3.488534 3.701568 3.969402 2.084512 2.399087 9 C 1.552424 2.166688 2.160972 2.560414 2.728853 10 H 2.166688 3.053288 2.492161 2.793031 2.568316 11 H 2.160972 2.492161 3.046917 2.779542 2.885743 12 C 2.560414 2.793031 2.779542 3.917841 4.208919 13 H 2.728853 2.568316 2.885743 4.208919 4.731497 14 C 3.746279 4.097040 3.824759 5.006097 5.103121 15 H 4.126256 4.677941 4.227840 5.163177 5.033467 16 H 4.593668 4.798575 4.577373 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.072879 0.000000 8 H 1.072933 1.836941 0.000000 9 C 3.746279 4.126256 4.593668 0.000000 10 H 4.097040 4.677941 4.798575 1.082476 0.000000 11 H 3.824759 4.227840 4.577373 1.084924 1.758484 12 C 5.006097 5.163177 5.949470 1.524476 2.129553 13 H 5.103121 5.033467 6.124097 2.225288 3.042790 14 C 6.182833 6.424462 7.073130 2.506813 2.643720 15 H 6.424462 6.828041 7.211336 2.736804 2.467634 16 H 7.073130 7.211336 8.008326 3.488534 3.701568 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.174632 2.080243 3.028006 1.072879 0.000000 16 H 3.969402 2.084512 2.399087 1.072933 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 -0.338173 0.035714 0.697760 2 1 0 -1.182007 -0.641857 0.722164 3 1 0 0.377945 -0.280455 1.448940 4 6 0 -0.836807 1.435795 1.037119 5 1 0 -0.267553 2.259336 0.648524 6 6 0 -1.901144 1.676490 1.769714 7 1 0 -2.492121 0.872592 2.164128 8 1 0 -2.210402 2.679602 1.991778 9 6 0 0.338173 -0.035714 -0.697760 10 1 0 1.182007 0.641857 -0.722164 11 1 0 -0.377945 0.280455 -1.448940 12 6 0 0.836807 -1.435795 -1.037119 13 1 0 0.267553 -2.259336 -0.648524 14 6 0 1.901144 -1.676490 -1.769714 15 1 0 2.492121 -0.872592 -2.164128 16 1 0 2.210402 -2.679602 -1.991778 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162846 1.2881836 1.2438668 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 211.2487314581 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001074 0.000376 -0.000707 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 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 0.000793619 0.006391167 -0.003059598 2 1 0.000483880 -0.002970434 0.001211303 3 1 0.000556198 -0.000995724 0.000294402 4 6 0.002256662 -0.005477207 -0.002687443 5 1 0.002914224 0.000424136 -0.000361291 6 6 0.000426948 0.000434969 -0.001594006 7 1 -0.002692402 0.000998744 0.001616366 8 1 -0.001475881 -0.000755670 0.001417503 9 6 -0.000793619 -0.006391167 0.003059598 10 1 -0.000483880 0.002970434 -0.001211303 11 1 -0.000556198 0.000995724 -0.000294402 12 6 -0.002256662 0.005477207 0.002687443 13 1 -0.002914224 -0.000424136 0.000361291 14 6 -0.000426948 -0.000434969 0.001594006 15 1 0.002692402 -0.000998744 -0.001616366 16 1 0.001475881 0.000755670 -0.001417503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006391167 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 0.004843764 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=-2.53124786D-03 EMin= 2.34634096D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693797 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R2 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R3 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R4 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R5 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R6 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R7 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R8 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A3 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A4 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A5 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A8 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A9 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A10 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A11 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A12 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D2 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D3 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D4 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D5 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D6 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D9 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D10 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 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 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D17 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D18 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D19 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D23 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D24 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D25 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.216687 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714137 3.138815 1.238092 2 1 0 -2.521472 2.419615 1.336541 3 1 0 -0.934123 2.856273 1.941064 4 6 0 -2.224480 4.522198 1.581631 5 1 0 -1.603281 5.340530 1.258065 6 6 0 -3.331168 4.769064 2.247553 7 1 0 -3.981212 3.980986 2.582396 8 1 0 -3.634293 5.770079 2.488008 9 6 0 -1.139331 3.068781 -0.194423 10 1 0 -0.331996 3.787980 -0.292872 11 1 0 -1.919344 3.351323 -0.897395 12 6 0 -0.628988 1.685397 -0.537962 13 1 0 -1.250186 0.867066 -0.214396 14 6 0 0.477700 1.438531 -1.203884 15 1 0 1.127744 2.226610 -1.538727 16 1 0 0.780826 0.437517 -1.444339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085693 0.000000 3 H 1.087391 1.753794 0.000000 4 C 1.514008 2.137552 2.137644 0.000000 5 H 2.204595 3.062838 2.661916 1.077149 0.000000 6 C 2.508289 2.646783 3.081968 1.314973 2.071534 7 H 2.766953 2.474040 3.310745 2.092976 3.042493 8 H 3.488960 3.713469 4.010029 2.089569 2.412941 9 C 1.545124 2.162310 2.155824 2.538571 2.736022 10 H 2.162310 3.053067 2.494214 2.763030 2.536135 11 H 2.155824 2.494214 3.045091 2.758555 2.950059 12 C 2.538571 2.763030 2.758555 3.884033 4.187476 13 H 2.736022 2.536135 2.950059 4.187476 4.722785 14 C 3.695723 4.051089 3.727457 4.956801 5.061351 15 H 4.076657 4.649859 4.093496 5.122867 4.997704 16 H 4.551625 4.750492 4.500265 5.905335 6.084940 6 7 8 9 10 6 C 0.000000 7 H 1.075055 0.000000 8 H 1.073188 1.824860 0.000000 9 C 3.695723 4.076657 4.551625 0.000000 10 H 4.051089 4.649859 4.750492 1.085693 0.000000 11 H 3.727457 4.093496 4.500265 1.087391 1.753794 12 C 4.956801 5.122867 5.905335 1.514008 2.137552 13 H 5.061351 4.997704 6.084940 2.204595 3.062838 14 C 6.124732 6.378235 7.021457 2.508289 2.646783 15 H 6.378235 6.794330 7.172710 2.766953 2.474040 16 H 7.021457 7.172710 7.961963 3.488960 3.713469 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661916 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 3.310745 2.092976 3.042493 1.075055 0.000000 16 H 4.010029 2.089569 2.412941 1.073188 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 -0.287403 0.035017 0.716258 2 1 0 -1.094738 -0.684183 0.814706 3 1 0 0.492610 -0.247525 1.419229 4 6 0 -0.797746 1.418401 1.059797 5 1 0 -0.176548 2.236732 0.736231 6 6 0 -1.904434 1.665267 1.725719 7 1 0 -2.554478 0.877188 2.060561 8 1 0 -2.207559 2.666281 1.966174 9 6 0 0.287403 -0.035017 -0.716258 10 1 0 1.094738 0.684183 -0.814706 11 1 0 -0.492610 0.247525 -1.419229 12 6 0 0.797746 -1.418401 -1.059797 13 1 0 0.176548 -2.236732 -0.736231 14 6 0 1.904434 -1.665267 -1.725719 15 1 0 2.554478 -0.877188 -2.060561 16 1 0 2.207559 -2.666281 -1.966174 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869086 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 211.9260057108 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000083 0.000526 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495145 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 -0.001080710 0.000475151 0.000760905 2 1 0.000685857 -0.000012100 0.000936757 3 1 0.000075356 0.000337521 -0.000626153 4 6 0.002250376 -0.001526377 -0.000307443 5 1 0.000393298 -0.000083827 0.000954719 6 6 -0.001784188 0.000283498 -0.000184768 7 1 0.000255584 0.000211372 0.000018391 8 1 -0.000320996 0.000114377 -0.000250815 9 6 0.001080710 -0.000475151 -0.000760905 10 1 -0.000685857 0.000012100 -0.000936757 11 1 -0.000075356 -0.000337521 0.000626153 12 6 -0.002250376 0.001526377 0.000307443 13 1 -0.000393298 0.000083827 -0.000954719 14 6 0.001784188 -0.000283498 0.000184768 15 1 -0.000255584 -0.000211372 -0.000018391 16 1 0.000320996 -0.000114377 0.000250815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250376 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 0.001459737 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=-1.38465102D-03 EMin= 1.23155087D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845456 RMS(Int)= 0.03608769 Iteration 2 RMS(Cart)= 0.04752560 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 5.23D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R2 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R3 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R4 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R5 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R6 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R7 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R8 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A3 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A4 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A5 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A8 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A9 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A10 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A11 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A12 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D2 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D3 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D4 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D5 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D6 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D9 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D10 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 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 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D17 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D18 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D19 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D23 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D24 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D25 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.394644 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620127 3.142408 1.268795 2 1 0 -2.363301 2.381519 1.490900 3 1 0 -0.741619 2.914602 1.868726 4 6 0 -2.142466 4.504098 1.642960 5 1 0 -1.467402 5.320866 1.442455 6 6 0 -3.323567 4.749190 2.170076 7 1 0 -4.036188 3.969871 2.373559 8 1 0 -3.641512 5.744257 2.418199 9 6 0 -1.233341 3.065188 -0.225126 10 1 0 -0.490167 3.826077 -0.447231 11 1 0 -2.111849 3.292993 -0.825057 12 6 0 -0.711002 1.703497 -0.599291 13 1 0 -1.386066 0.886729 -0.398786 14 6 0 0.470100 1.458405 -1.126407 15 1 0 1.182720 2.237725 -1.329890 16 1 0 0.788045 0.463338 -1.374530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086549 0.000000 3 H 1.087928 1.748366 0.000000 4 C 1.505669 2.139447 2.130690 0.000000 5 H 2.190699 3.073230 2.549230 1.078436 0.000000 6 C 2.509137 2.643721 3.181664 1.316405 2.074029 7 H 2.782544 2.469919 3.496088 2.098894 3.048083 8 H 3.489520 3.715067 4.088796 2.094309 2.420350 9 C 1.545111 2.165400 2.156080 2.527196 2.814906 10 H 2.165400 3.058059 2.501533 2.749310 2.600057 11 H 2.156080 2.501533 3.045845 2.749331 3.109532 12 C 2.527196 2.749310 2.749331 3.862660 4.222111 13 H 2.814906 2.600057 3.109532 4.222111 4.801911 14 C 3.597486 3.966181 3.543951 4.875566 5.027083 15 H 3.927794 4.533409 3.793730 5.003114 4.920854 16 H 4.468095 4.671304 4.343648 5.832742 6.051283 6 7 8 9 10 6 C 0.000000 7 H 1.075440 0.000000 8 H 1.073691 1.818299 0.000000 9 C 3.597486 3.927794 4.468095 0.000000 10 H 3.966181 4.533409 4.671304 1.086549 0.000000 11 H 3.543951 3.793730 4.343648 1.087928 1.748366 12 C 4.875566 5.003114 5.832742 1.505669 2.139447 13 H 5.027083 4.920854 6.051283 2.190699 3.073230 14 C 6.007327 6.234088 6.916510 2.509137 2.643721 15 H 6.234088 6.629696 7.043945 2.782544 2.469919 16 H 6.916510 7.043945 7.867266 3.489520 3.715067 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 3.496088 2.098894 3.048083 1.075440 0.000000 16 H 4.088796 2.094309 2.420350 1.073691 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 -0.193393 0.038610 0.746961 2 1 0 -0.936567 -0.722279 0.969065 3 1 0 0.685115 -0.189196 1.346891 4 6 0 -0.715732 1.400300 1.121126 5 1 0 -0.040668 2.217068 0.920620 6 6 0 -1.896834 1.645392 1.648242 7 1 0 -2.609454 0.866073 1.851724 8 1 0 -2.214778 2.640460 1.896365 9 6 0 0.193393 -0.038610 -0.746961 10 1 0 0.936567 0.722279 -0.969065 11 1 0 -0.685115 0.189196 -1.346891 12 6 0 0.715732 -1.400300 -1.121126 13 1 0 0.040668 -2.217068 -0.920620 14 6 0 1.896834 -1.645392 -1.648242 15 1 0 2.609454 -0.866073 -1.851724 16 1 0 2.214778 -2.640460 -1.896365 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481235 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 212.7512944730 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001098 -0.000899 0.002642 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174745 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 -0.000410424 -0.003719579 0.003929753 2 1 0.000012951 0.001173550 -0.000278143 3 1 -0.000059298 0.000444295 -0.001385004 4 6 -0.000160288 0.002523833 -0.000056122 5 1 -0.000744751 -0.000212178 0.001188196 6 6 -0.001666858 -0.000011258 -0.000687068 7 1 0.001583353 -0.000701575 0.000029689 8 1 0.000968830 0.000307808 -0.000457528 9 6 0.000410424 0.003719579 -0.003929753 10 1 -0.000012951 -0.001173550 0.000278143 11 1 0.000059298 -0.000444295 0.001385004 12 6 0.000160288 -0.002523833 0.000056122 13 1 0.000744751 0.000212178 -0.001188196 14 6 0.001666858 0.000011258 0.000687068 15 1 -0.001583353 0.000701575 -0.000029689 16 1 -0.000968830 -0.000307808 0.000457528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929753 RMS 0.001427761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317639 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=-1.11532135D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699618 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283411 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 1.02D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R2 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R3 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R4 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R5 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R6 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R7 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R8 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A3 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A4 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A5 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A8 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A9 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A10 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A11 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A12 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D2 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D3 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D4 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D5 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D6 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D9 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D10 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 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 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D17 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D18 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D19 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D20 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.205845 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573115 3.145462 1.281074 2 1 0 -2.285385 2.373583 1.555401 3 1 0 -0.651128 2.943783 1.819629 4 6 0 -2.104183 4.502385 1.665792 5 1 0 -1.410446 5.318512 1.547286 6 6 0 -3.316238 4.739617 2.119360 7 1 0 -4.034844 3.953462 2.264630 8 1 0 -3.640690 5.728698 2.381891 9 6 0 -1.280353 3.062133 -0.237405 10 1 0 -0.568082 3.834013 -0.511732 11 1 0 -2.202340 3.263812 -0.775960 12 6 0 -0.749285 1.705211 -0.622123 13 1 0 -1.443022 0.889084 -0.503617 14 6 0 0.462771 1.467978 -1.075691 15 1 0 1.181377 2.254134 -1.220961 16 1 0 0.787223 0.478898 -1.338222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.086635 1.750926 0.000000 4 C 1.507077 2.139350 2.136416 0.000000 5 H 2.195330 3.072164 2.508001 1.077673 0.000000 6 C 2.506498 2.641747 3.227642 1.315706 2.072301 7 H 2.771346 2.461632 3.559075 2.094607 3.043914 8 H 3.487087 3.711702 4.124242 2.092247 2.416363 9 C 1.548687 2.167567 2.154372 2.524912 2.879807 10 H 2.167567 3.058599 2.496928 2.747351 2.674485 11 H 2.154372 2.496928 3.040684 2.739681 3.200994 12 C 2.524912 2.747351 2.739681 3.859338 4.266077 13 H 2.879807 2.674485 3.200994 4.266077 4.881301 14 C 3.537389 3.910899 3.435353 4.828313 5.021510 15 H 3.826470 4.443073 3.616473 4.917609 4.875567 16 H 4.420687 4.626425 4.256353 5.794202 6.047956 6 7 8 9 10 6 C 0.000000 7 H 1.074960 0.000000 8 H 1.073532 1.822243 0.000000 9 C 3.537389 3.826470 4.420687 0.000000 10 H 3.910899 4.443073 4.626425 1.085533 0.000000 11 H 3.435353 3.616473 4.256353 1.086635 1.750926 12 C 4.828313 4.917609 5.794202 1.507077 2.139350 13 H 5.021510 4.875567 6.047956 2.195330 3.072164 14 C 5.932359 6.128941 6.851788 2.506498 2.641747 15 H 6.128941 6.499695 6.950214 2.771346 2.461632 16 H 6.851788 6.950214 7.810637 3.487087 3.711702 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 3.559075 2.094607 3.043914 1.074960 0.000000 16 H 4.124242 2.092247 2.416363 1.073532 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 -0.146381 0.041665 0.759239 2 1 0 -0.858651 -0.730215 1.033567 3 1 0 0.775606 -0.160014 1.297795 4 6 0 -0.677449 1.398587 1.143958 5 1 0 0.016288 2.214714 1.025452 6 6 0 -1.889504 1.635820 1.597526 7 1 0 -2.608111 0.849664 1.742796 8 1 0 -2.213956 2.624900 1.860057 9 6 0 0.146381 -0.041665 -0.759239 10 1 0 0.858651 0.730215 -1.033567 11 1 0 -0.775606 0.160014 -1.297795 12 6 0 0.677449 -1.398587 -1.143958 13 1 0 -0.016288 -2.214714 -1.025452 14 6 0 1.889504 -1.635820 -1.597526 15 1 0 2.608111 -0.849664 -1.742796 16 1 0 2.213956 -2.624900 -1.860057 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220199 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 213.1938088069 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000777 -0.000259 0.001115 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458177 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 -0.000157438 -0.001487502 0.001877283 2 1 -0.000102161 0.000556865 -0.000337010 3 1 -0.000442298 0.000325281 -0.000422393 4 6 0.001220495 0.001142242 0.001401785 5 1 -0.000689394 -0.000075804 -0.000499648 6 6 -0.000846692 -0.000127154 0.001216034 7 1 0.000382731 -0.000216343 -0.000539647 8 1 0.000140400 0.000177814 -0.000734762 9 6 0.000157438 0.001487502 -0.001877283 10 1 0.000102161 -0.000556865 0.000337010 11 1 0.000442298 -0.000325281 0.000422393 12 6 -0.001220495 -0.001142242 -0.001401785 13 1 0.000689394 0.000075804 0.000499648 14 6 0.000846692 0.000127154 -0.001216034 15 1 -0.000382731 0.000216343 0.000539647 16 1 -0.000140400 -0.000177814 0.000734762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877283 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032726 RMS 0.000475286 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=-4.48874489D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -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)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 4.89D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R2 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R3 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R4 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R5 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R6 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R7 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R8 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A3 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A4 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A5 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A8 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A9 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A10 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A11 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A12 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D2 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D3 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D4 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D5 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D6 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D9 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D10 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 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 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D17 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D18 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D19 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D23 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D25 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.030472 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570691 3.142143 1.283265 2 1 0 -2.287565 2.374107 1.553770 3 1 0 -0.647968 2.934117 1.816018 4 6 0 -2.096389 4.501320 1.675534 5 1 0 -1.409495 5.320298 1.543110 6 6 0 -3.311707 4.736393 2.122854 7 1 0 -4.027508 3.946843 2.262105 8 1 0 -3.644081 5.727662 2.365766 9 6 0 -1.282777 3.065452 -0.239596 10 1 0 -0.565903 3.833489 -0.510101 11 1 0 -2.205500 3.273478 -0.772349 12 6 0 -0.757079 1.706276 -0.631865 13 1 0 -1.443972 0.887297 -0.499441 14 6 0 0.458239 1.471203 -1.079185 15 1 0 1.174040 2.260752 -1.218436 16 1 0 0.790614 0.479934 -1.322097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084879 0.000000 3 H 1.085596 1.752332 0.000000 4 C 1.509170 2.139255 2.138641 0.000000 5 H 2.199514 3.074275 2.519576 1.077072 0.000000 6 C 2.505530 2.636877 3.230767 1.316189 2.072548 7 H 2.764349 2.450029 3.556108 2.093020 3.042585 8 H 3.486497 3.707534 4.133136 2.091815 2.415798 9 C 1.551734 2.168805 2.155407 2.528122 2.877226 10 H 2.168805 3.058346 2.495282 2.750524 2.671690 11 H 2.155407 2.495282 3.039855 2.740735 3.191308 12 C 2.528122 2.750524 2.740735 3.863950 4.268175 13 H 2.877226 2.671690 3.191308 4.268175 4.881056 14 C 3.534086 3.909876 3.427246 4.826615 5.018008 15 H 3.816924 4.436292 3.602922 4.908249 4.864321 16 H 4.410332 4.618840 4.235599 5.787238 6.039787 6 7 8 9 10 6 C 0.000000 7 H 1.074779 0.000000 8 H 1.073356 1.824576 0.000000 9 C 3.534086 3.816924 4.410332 0.000000 10 H 3.909876 4.436292 4.618840 1.084879 0.000000 11 H 3.427246 3.602922 4.235599 1.085596 1.752332 12 C 4.826615 4.908249 5.787238 1.509170 2.139255 13 H 5.018008 4.864321 6.039787 2.199514 3.074275 14 C 5.926805 6.116776 6.842088 2.505530 2.636877 15 H 6.116776 6.481757 6.933993 2.764349 2.450029 16 H 6.842088 6.933993 7.797788 3.486497 3.707534 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 3.556108 2.093020 3.042585 1.074779 0.000000 16 H 4.133136 2.091815 2.415798 1.073356 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 -0.143957 0.038346 0.761430 2 1 0 -0.860831 -0.729691 1.031935 3 1 0 0.778766 -0.169681 1.294184 4 6 0 -0.669655 1.397522 1.153699 5 1 0 0.017239 2.216500 1.021276 6 6 0 -1.884973 1.632595 1.601019 7 1 0 -2.600774 0.843046 1.740271 8 1 0 -2.217347 2.623864 1.843932 9 6 0 0.143957 -0.038346 -0.761430 10 1 0 0.860831 0.729691 -1.031935 11 1 0 -0.778766 0.169681 -1.294184 12 6 0 0.669655 -1.397522 -1.153699 13 1 0 -0.017239 -2.216500 -1.021276 14 6 0 1.884973 -1.632595 -1.601019 15 1 0 2.600774 -0.843046 -1.740271 16 1 0 2.217347 -2.623864 -1.843932 --------------------------------------------------------------------- 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 213.1578609876 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001033 -0.000337 0.000635 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520657 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 0.000237070 -0.000178155 0.001068372 2 1 -0.000055585 0.000166541 0.000000529 3 1 -0.000026423 -0.000077918 -0.000009789 4 6 -0.000346997 0.000036929 -0.000898394 5 1 0.000054614 -0.000146529 0.000275487 6 6 -0.000148226 -0.000006309 -0.000317702 7 1 0.000172420 -0.000003435 0.000154424 8 1 0.000094463 -0.000011866 0.000297847 9 6 -0.000237070 0.000178155 -0.001068372 10 1 0.000055585 -0.000166541 -0.000000529 11 1 0.000026423 0.000077918 0.000009789 12 6 0.000346997 -0.000036929 0.000898394 13 1 -0.000054614 0.000146529 -0.000275487 14 6 0.000148226 0.000006309 0.000317702 15 1 -0.000172420 0.000003435 -0.000154424 16 1 -0.000094463 0.000011866 -0.000297847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068372 RMS 0.000327273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552705 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=-5.94966509D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 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)= 0.00000000 RMS(Int)= 0.00001257 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R2 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R3 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R4 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R5 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R6 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R7 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R8 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A3 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A4 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A5 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A8 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A9 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A10 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A11 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A12 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D2 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D3 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D4 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D5 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D6 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D9 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D10 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 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 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D17 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D18 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D19 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D20 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D23 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D24 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D25 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.033031 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578443 3.143012 1.282208 2 1 0 -2.301997 2.378923 1.545469 3 1 0 -0.662682 2.931448 1.825369 4 6 0 -2.103879 4.504065 1.668461 5 1 0 -1.417923 5.322652 1.530405 6 6 0 -3.314529 4.738821 2.128616 7 1 0 -4.026492 3.948132 2.279585 8 1 0 -3.644346 5.729821 2.376184 9 6 0 -1.275025 3.064583 -0.238539 10 1 0 -0.551471 3.828673 -0.501800 11 1 0 -2.190786 3.276148 -0.781700 12 6 0 -0.749589 1.703530 -0.624792 13 1 0 -1.435544 0.884943 -0.486736 14 6 0 0.461061 1.468774 -1.084947 15 1 0 1.173024 2.259464 -1.235916 16 1 0 0.790878 0.477775 -1.332515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084744 0.000000 3 H 1.085543 1.752422 0.000000 4 C 1.509219 2.137898 2.138877 0.000000 5 H 2.199590 3.073655 2.524926 1.076884 0.000000 6 C 2.505396 2.633325 3.223484 1.316254 2.072638 7 H 2.763317 2.444427 3.543328 2.092600 3.042237 8 H 3.486591 3.704120 4.126089 2.091981 2.416213 9 C 1.552702 2.169674 2.156944 2.528983 2.872013 10 H 2.169674 3.058991 2.496617 2.752483 2.666941 11 H 2.156944 2.496617 3.041502 2.742011 3.182975 12 C 2.528983 2.752483 2.742011 3.864727 4.264926 13 H 2.872013 2.666941 3.182975 4.264926 4.874672 14 C 3.544866 3.921983 3.445599 4.834581 5.022253 15 H 3.833037 4.452656 3.632195 4.920542 4.873260 16 H 4.421985 4.632821 4.255065 5.796248 6.045490 6 7 8 9 10 6 C 0.000000 7 H 1.074650 0.000000 8 H 1.073382 1.824770 0.000000 9 C 3.544866 3.833037 4.421985 0.000000 10 H 3.921983 4.452656 4.632821 1.084744 0.000000 11 H 3.445599 3.632195 4.255065 1.085543 1.752422 12 C 4.834581 4.920542 5.796248 1.509219 2.137898 13 H 5.022253 4.873260 6.045490 2.199590 3.073655 14 C 5.939299 6.132326 6.854948 2.505396 2.633325 15 H 6.132326 6.499639 6.949654 2.763317 2.444427 16 H 6.854948 6.949654 7.810867 3.486591 3.704120 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524926 1.076884 0.000000 14 C 3.223484 1.316254 2.072638 0.000000 15 H 3.543328 2.092600 3.042237 1.074650 0.000000 16 H 4.126089 2.091981 2.416213 1.073382 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 -0.151709 0.039215 0.760373 2 1 0 -0.875263 -0.724875 1.023635 3 1 0 0.764052 -0.172350 1.303535 4 6 0 -0.677145 1.400268 1.146627 5 1 0 0.008811 2.218854 1.008570 6 6 0 -1.887795 1.635023 1.606782 7 1 0 -2.599758 0.844334 1.757750 8 1 0 -2.217612 2.626023 1.854349 9 6 0 0.151709 -0.039215 -0.760373 10 1 0 0.875263 0.724875 -1.023635 11 1 0 -0.764052 0.172350 -1.303535 12 6 0 0.677145 -1.400268 -1.146627 13 1 0 -0.008811 -2.218854 -1.008570 14 6 0 1.887795 -1.635023 -1.606782 15 1 0 2.599758 -0.844334 -1.757750 16 1 0 2.217612 -2.626023 -1.854349 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364503 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 213.0628339959 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 0.000093 -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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133168 0.000183812 0.000101836 2 1 -0.000001614 -0.000034701 -0.000024230 3 1 0.000065411 0.000011233 -0.000062454 4 6 -0.000134196 -0.000150400 0.000026722 5 1 0.000045031 0.000001560 -0.000002354 6 6 0.000121762 0.000005545 -0.000104270 7 1 -0.000003192 0.000010690 0.000008948 8 1 0.000001321 -0.000009868 0.000021249 9 6 0.000133168 -0.000183812 -0.000101836 10 1 0.000001614 0.000034701 0.000024230 11 1 -0.000065411 -0.000011233 0.000062454 12 6 0.000134196 0.000150400 -0.000026722 13 1 -0.000045031 -0.000001560 0.000002354 14 6 -0.000121762 -0.000005545 0.000104270 15 1 0.000003192 -0.000010690 -0.000008948 16 1 -0.000001321 0.000009868 -0.000021249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183812 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 0.000151906 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=-3.18220829D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325355 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 2.01D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R2 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R3 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R4 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R5 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R6 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R7 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R8 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A3 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A4 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A5 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A8 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A9 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A10 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A11 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A12 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D2 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D3 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D4 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D5 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D6 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D9 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D10 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 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 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D17 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D18 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D19 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D22 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D23 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D24 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D25 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008909 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576580 3.143019 1.282602 2 1 0 -2.298319 2.377856 1.547824 3 1 0 -0.658773 2.932861 1.822882 4 6 0 -2.102424 4.503398 1.669474 5 1 0 -1.415609 5.321760 1.534070 6 6 0 -3.314086 4.738332 2.126510 7 1 0 -4.026892 3.947914 2.274870 8 1 0 -3.643940 5.729183 2.374614 9 6 0 -1.276888 3.064576 -0.238933 10 1 0 -0.555149 3.829740 -0.504155 11 1 0 -2.194694 3.274734 -0.779213 12 6 0 -0.751044 1.704197 -0.625805 13 1 0 -1.437859 0.885836 -0.490401 14 6 0 0.460618 1.469263 -1.082841 15 1 0 1.173424 2.259682 -1.231201 16 1 0 0.790472 0.478412 -1.330945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.508912 2.138014 2.138749 0.000000 5 H 2.199104 3.073424 2.522508 1.076924 0.000000 6 C 2.505221 2.634105 3.225306 1.316131 2.072580 7 H 2.763418 2.445740 3.546667 2.092521 3.042209 8 H 3.486361 3.704818 4.127353 2.091899 2.416189 9 C 1.552751 2.169656 2.156500 2.528584 2.873614 10 H 2.169656 3.058959 2.496043 2.751825 2.668497 11 H 2.156500 2.496043 3.040860 2.741204 3.185681 12 C 2.528584 2.751825 2.741204 3.863944 4.265380 13 H 2.873614 2.668497 3.185681 4.265380 4.876104 14 C 3.542168 3.918887 3.440695 4.832225 5.020973 15 H 3.829101 4.448589 3.624575 4.917252 4.870948 16 H 4.419694 4.629885 4.251030 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073380 1.824698 0.000000 9 C 3.542168 3.829101 4.419694 0.000000 10 H 3.918887 4.448589 4.629885 1.084769 0.000000 11 H 3.440695 3.624575 4.251030 1.085559 1.752655 12 C 4.832225 4.917252 5.794125 1.508912 2.138014 13 H 5.020973 4.870948 6.044263 2.199104 3.073424 14 C 5.935919 6.128269 6.851884 2.505221 2.634105 15 H 6.128269 6.495071 6.945959 2.763418 2.445740 16 H 6.851884 6.945959 7.808059 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 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 -0.149846 0.039221 0.760767 2 1 0 -0.871585 -0.725942 1.025990 3 1 0 0.767961 -0.170936 1.301047 4 6 0 -0.675690 1.399601 1.147640 5 1 0 0.011125 2.217962 1.012235 6 6 0 -1.887352 1.634534 1.604675 7 1 0 -2.600158 0.844116 1.753036 8 1 0 -2.217206 2.625386 1.852780 9 6 0 0.149846 -0.039221 -0.760767 10 1 0 0.871585 0.725942 -1.025990 11 1 0 -0.767961 0.170936 -1.301047 12 6 0 0.675690 -1.399601 -1.147640 13 1 0 -0.011125 -2.217962 -1.012235 14 6 0 1.887352 -1.634534 -1.604675 15 1 0 2.600158 -0.844116 -1.753036 16 1 0 2.217206 -2.625386 -1.852780 --------------------------------------------------------------------- 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 213.0977082542 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\anti2_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000013 0.000058 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 -0.000014344 0.000028066 0.000073997 2 1 0.000011424 -0.000007689 -0.000014345 3 1 -0.000000237 -0.000003548 -0.000001158 4 6 0.000013336 -0.000016767 -0.000017683 5 1 0.000006687 0.000005634 0.000005442 6 6 -0.000012861 0.000016835 0.000016685 7 1 -0.000004947 -0.000003001 0.000003056 8 1 -0.000002924 -0.000002078 -0.000006650 9 6 0.000014344 -0.000028066 -0.000073997 10 1 -0.000011424 0.000007689 0.000014345 11 1 0.000000237 0.000003548 0.000001158 12 6 -0.000013336 0.000016767 0.000017683 13 1 -0.000006687 -0.000005634 -0.000005442 14 6 0.000012861 -0.000016835 -0.000016685 15 1 0.000004947 0.000003001 -0.000003056 16 1 0.000002924 0.000002078 0.000006650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073997 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=-1.52207349D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 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 1.83D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R4 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R5 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R6 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R7 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R8 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A3 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A4 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A5 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A8 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A9 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A10 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A11 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A12 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D2 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D3 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D4 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D5 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D6 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D9 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D10 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 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 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D17 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D18 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D19 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D23 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D24 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D25 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036976D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5089 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5528 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3161 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9612 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4122 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9726 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.3445 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.5065 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6797 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8227 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8675 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3095 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 174.2691 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -6.7722 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 55.8156 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -125.2257 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -64.2899 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 62.8228 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -58.2398 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -62.8228 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 180.0 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 58.9374 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 58.2398 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -58.9374 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.0921 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.1081 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.9897 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.1899 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576580 3.143019 1.282602 2 1 0 -2.298319 2.377856 1.547824 3 1 0 -0.658773 2.932861 1.822882 4 6 0 -2.102424 4.503398 1.669474 5 1 0 -1.415609 5.321760 1.534070 6 6 0 -3.314086 4.738332 2.126510 7 1 0 -4.026892 3.947914 2.274870 8 1 0 -3.643940 5.729183 2.374614 9 6 0 -1.276888 3.064576 -0.238933 10 1 0 -0.555149 3.829740 -0.504155 11 1 0 -2.194694 3.274734 -0.779213 12 6 0 -0.751044 1.704197 -0.625805 13 1 0 -1.437859 0.885836 -0.490401 14 6 0 0.460618 1.469263 -1.082841 15 1 0 1.173424 2.259682 -1.231201 16 1 0 0.790472 0.478412 -1.330945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.508912 2.138014 2.138749 0.000000 5 H 2.199104 3.073424 2.522508 1.076924 0.000000 6 C 2.505221 2.634105 3.225306 1.316131 2.072580 7 H 2.763418 2.445740 3.546667 2.092521 3.042209 8 H 3.486361 3.704818 4.127353 2.091899 2.416189 9 C 1.552751 2.169656 2.156500 2.528584 2.873614 10 H 2.169656 3.058959 2.496043 2.751825 2.668497 11 H 2.156500 2.496043 3.040860 2.741204 3.185681 12 C 2.528584 2.751825 2.741204 3.863944 4.265380 13 H 2.873614 2.668497 3.185681 4.265380 4.876104 14 C 3.542168 3.918887 3.440695 4.832225 5.020973 15 H 3.829101 4.448589 3.624575 4.917252 4.870948 16 H 4.419694 4.629885 4.251030 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073380 1.824698 0.000000 9 C 3.542168 3.829101 4.419694 0.000000 10 H 3.918887 4.448589 4.629885 1.084769 0.000000 11 H 3.440695 3.624575 4.251030 1.085559 1.752655 12 C 4.832225 4.917252 5.794125 1.508912 2.138014 13 H 5.020973 4.870948 6.044263 2.199104 3.073424 14 C 5.935919 6.128269 6.851884 2.505221 2.634105 15 H 6.128269 6.495071 6.945959 2.763418 2.445740 16 H 6.851884 6.945959 7.808059 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 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 -0.149846 0.039221 0.760767 2 1 0 -0.871585 -0.725942 1.025990 3 1 0 0.767961 -0.170936 1.301047 4 6 0 -0.675690 1.399601 1.147640 5 1 0 0.011125 2.217962 1.012235 6 6 0 -1.887352 1.634534 1.604675 7 1 0 -2.600158 0.844116 1.753036 8 1 0 -2.217206 2.625386 1.852780 9 6 0 0.149846 -0.039221 -0.760767 10 1 0 0.871585 0.725942 -1.025990 11 1 0 -0.767961 0.170936 -1.301047 12 6 0 0.675690 -1.399601 -1.147640 13 1 0 -0.011125 -2.217962 -1.012235 14 6 0 1.887352 -1.634534 -1.604675 15 1 0 2.600158 -0.844116 -1.753036 16 1 0 2.217206 -2.625386 -1.852780 --------------------------------------------------------------------- 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 5.462989 0.391661 0.382656 0.273842 -0.040147 -0.080102 2 H 0.391661 0.499274 -0.022574 -0.049643 0.002211 0.001785 3 H 0.382656 -0.022574 0.500985 -0.045509 -0.000553 0.000950 4 C 0.273842 -0.049643 -0.045509 5.268853 0.398238 0.544571 5 H -0.040147 0.002211 -0.000553 0.398238 0.459301 -0.040980 6 C -0.080102 0.001785 0.000950 0.544571 -0.040980 5.195556 7 H -0.001951 0.002263 0.000058 -0.054808 0.002310 0.399805 8 H 0.002628 0.000055 -0.000059 -0.051141 -0.002115 0.396010 9 C 0.234554 -0.043498 -0.049134 -0.082180 -0.000137 0.000763 10 H -0.043498 0.002813 -0.001045 -0.000107 0.001403 0.000182 11 H -0.049134 -0.001045 0.003368 0.000959 0.000209 0.000918 12 C -0.082180 -0.000107 0.000959 0.004460 -0.000032 -0.000055 13 H -0.000137 0.001403 0.000209 -0.000032 0.000000 0.000002 14 C 0.000763 0.000182 0.000918 -0.000055 0.000002 0.000000 15 H 0.000056 0.000003 0.000062 -0.000001 0.000000 0.000000 16 H -0.000070 0.000000 -0.000010 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.001951 0.002628 0.234554 -0.043498 -0.049134 -0.082180 2 H 0.002263 0.000055 -0.043498 0.002813 -0.001045 -0.000107 3 H 0.000058 -0.000059 -0.049134 -0.001045 0.003368 0.000959 4 C -0.054808 -0.051141 -0.082180 -0.000107 0.000959 0.004460 5 H 0.002310 -0.002115 -0.000137 0.001403 0.000209 -0.000032 6 C 0.399805 0.396010 0.000763 0.000182 0.000918 -0.000055 7 H 0.469531 -0.021668 0.000056 0.000003 0.000062 -0.000001 8 H -0.021668 0.466151 -0.000070 0.000000 -0.000010 0.000001 9 C 0.000056 -0.000070 5.462989 0.391661 0.382656 0.273842 10 H 0.000003 0.000000 0.391661 0.499274 -0.022574 -0.049643 11 H 0.000062 -0.000010 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000001 0.000001 0.273842 -0.049643 -0.045509 5.268853 13 H 0.000000 0.000000 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000000 0.000000 -0.080102 0.001785 0.000950 0.544571 15 H 0.000000 0.000000 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 0.000000 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C -0.000137 0.000763 0.000056 -0.000070 2 H 0.001403 0.000182 0.000003 0.000000 3 H 0.000209 0.000918 0.000062 -0.000010 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.451931 2 H 0.215216 3 H 0.228721 4 C -0.207448 5 H 0.220290 6 C -0.419405 7 H 0.204339 8 H 0.210218 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C 0.012842 6 C -0.004848 9 C -0.007994 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4607 YY= -37.2339 ZZ= -42.4923 XY= 1.0794 XZ= -1.1844 YZ= 0.1328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6016 YY= 1.8284 ZZ= -3.4300 XY= 1.0794 XZ= -1.1844 YZ= 0.1328 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= -391.3436 YYYY= -412.0152 ZZZZ= -460.1787 XXXY= 157.3672 XXXZ= 141.0471 YYYX= 150.2723 YYYZ= -148.6412 ZZZX= 171.6313 ZZZY= -186.6214 XXYY= -133.8467 XXZZ= -126.0373 YYZZ= -142.4113 XXYZ= -45.9098 YYXZ= 41.7718 ZZXY= 51.0895 N-N= 2.130977082542D+02 E-N=-9.643706283951D+02 KE= 2.312831655590D+02 Symmetry AG KE= 1.171603307558D+02 Symmetry AU KE= 1.141228348033D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|AWP13|24-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti2_opt imisation||0,1|C,-1.5765801524,3.1430190315,1.2826018188|H,-2.29831917 42,2.3778558825,1.547824041|H,-0.6587732274,2.9328612617,1.8228819297| C,-2.1024237024,4.5033984794,1.6694743057|H,-1.4156085955,5.3217595336 ,1.5340695798|C,-3.3140861704,4.7383322352,2.1265095298|H,-4.026891892 1,3.9479139033,2.2748701312|H,-3.6439398956,5.7291834069,2.3746143423| C,-1.2768875629,3.0645764485,-0.2389327919|H,-0.555148541,3.8297395975 ,-0.5041550141|H,-2.1946944878,3.2747342183,-0.7792129027|C,-0.7510440 129,1.7041970006,-0.6258052787|H,-1.4378591197,0.8858359464,-0.4904005 529|C,0.4606184552,1.4692632448,-1.0828405028|H,1.1734241769,2.2596815 767,-1.2312011043|H,0.7904721804,0.4784120731,-1.3309453153||Version=E M64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e -005|Dipole=0.,0.,0.|Quadrupole=1.1907616,1.3593839,-2.5501455,0.80251 23,-0.8805931,0.0987087|PG=CI [X(C6H10)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 14:37:55 2015.