Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7500. 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 25-Jan-2016 ****************************************** %chk=D:\Computation lab Yr 3\Optimising the chair and boarts part f-g\OPTIMISING _IRC_GEOMETRY43.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72072 0.14801 0. H -0.60235 0.16111 -1.07035 C -1.51318 -1.01317 0.54511 H -1.03765 -1.94424 0.24888 H -1.52358 -0.98181 1.62941 C -0.19702 1.11254 0.72509 H 0.35268 1.92032 0.28084 H -0.29912 1.13738 1.79442 C -3.76461 0.14801 0.55809 H -3.88298 0.16112 1.62844 C -4.28831 1.11255 -0.16699 H -4.838 1.92033 0.27726 H -4.1862 1.13739 -1.23633 C -2.97216 -1.01316 0.01299 H -3.44769 -1.94423 0.30921 H -2.96175 -0.9818 -1.07131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,3) 1.5078 estimate D2E/DX2 ! ! R3 R(1,6) 1.3154 estimate D2E/DX2 ! ! R4 R(3,4) 1.0866 estimate D2E/DX2 ! ! R5 R(3,5) 1.0848 estimate D2E/DX2 ! ! R6 R(3,14) 1.553 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.0745 estimate D2E/DX2 ! ! R9 R(9,10) 1.077 estimate D2E/DX2 ! ! R10 R(9,11) 1.3154 estimate D2E/DX2 ! ! R11 R(9,14) 1.5078 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.0745 estimate D2E/DX2 ! ! R14 R(14,15) 1.0866 estimate D2E/DX2 ! ! R15 R(14,16) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2424 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.6799 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.075 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3484 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.1291 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.7083 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5446 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.5249 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.4799 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8426 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8497 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3073 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.6799 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2424 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.075 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8426 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8497 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3073 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.7083 estimate D2E/DX2 ! ! A20 A(3,14,15) 108.5249 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.4799 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3484 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.1291 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5446 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 58.186 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 176.154 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -61.962 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -122.4158 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -4.4477 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 117.4362 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.1493 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.6079 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -179.5228 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.2344 estimate D2E/DX2 ! ! D11 D(1,3,14,9) -68.0284 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 171.3418 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 54.2286 estimate D2E/DX2 ! ! D14 D(4,3,14,9) 171.3418 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 50.712 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -66.4012 estimate D2E/DX2 ! ! D17 D(5,3,14,9) 54.2286 estimate D2E/DX2 ! ! D18 D(5,3,14,15) -66.4012 estimate D2E/DX2 ! ! D19 D(5,3,14,16) 176.4857 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1493 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.6079 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.5228 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.2344 estimate D2E/DX2 ! ! D24 D(10,9,14,3) -61.962 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 58.186 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 176.154 estimate D2E/DX2 ! ! D27 D(11,9,14,3) 117.4362 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -122.4158 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -4.4477 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720721 0.148005 0.000000 2 1 0 -0.602349 0.161111 -1.070348 3 6 0 -1.513178 -1.013166 0.545109 4 1 0 -1.037654 -1.944239 0.248884 5 1 0 -1.523582 -0.981806 1.629410 6 6 0 -0.197016 1.112540 0.725085 7 1 0 0.352681 1.920319 0.280836 8 1 0 -0.299122 1.137379 1.794421 9 6 0 -3.764608 0.148013 0.558095 10 1 0 -3.882980 0.161120 1.628442 11 6 0 -4.288308 1.112550 -0.166991 12 1 0 -4.838001 1.920332 0.277259 13 1 0 -4.186202 1.137388 -1.236327 14 6 0 -2.972156 -1.013163 0.012986 15 1 0 -3.447686 -1.944233 0.309211 16 1 0 -2.961753 -0.981803 -1.071315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076953 0.000000 3 C 1.507797 2.195048 0.000000 4 H 2.130698 2.522372 1.086632 0.000000 5 H 2.139167 3.073048 1.084804 1.751644 0.000000 6 C 1.315425 2.071977 2.506652 3.205829 2.638914 7 H 2.090970 2.415076 3.486632 4.107172 3.709629 8 H 2.092022 3.041701 2.767591 3.525689 2.453055 9 C 3.094628 3.556948 2.533267 3.451001 2.728810 10 H 3.556948 4.248059 2.858062 3.798895 2.621648 11 C 3.699447 3.912491 3.567506 4.481480 3.906033 12 H 4.491104 4.780340 4.442026 5.420180 4.608263 13 H 3.810111 3.718154 3.865676 4.649262 4.448930 14 C 2.533267 2.858062 1.552988 2.159827 2.170755 15 H 3.451001 3.798895 2.159827 2.410787 2.524156 16 H 2.728810 2.621648 2.170755 2.524156 3.059779 6 7 8 9 10 6 C 0.000000 7 H 1.073327 0.000000 8 H 1.074487 1.824495 0.000000 9 C 3.699447 4.491104 3.810111 0.000000 10 H 3.912491 4.780340 3.718154 1.076953 0.000000 11 C 4.187418 4.731999 4.445375 1.315425 2.071977 12 H 4.731999 5.190683 4.849353 2.090970 2.415076 13 H 4.445375 4.849353 4.928979 2.092022 3.041701 14 C 3.567506 4.442026 3.865676 1.507797 2.195048 15 H 4.481480 5.420180 4.649262 2.130698 2.522372 16 H 3.906033 4.608263 4.448930 2.139167 3.073048 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 H 1.074487 1.824495 0.000000 14 C 2.506652 3.486632 2.767591 0.000000 15 H 3.205829 4.107172 3.525689 1.086632 0.000000 16 H 2.638914 3.709629 2.453055 1.084804 1.751644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270264 1.523528 -0.070743 2 1 0 1.339911 1.648071 -0.083849 3 6 0 -0.270264 0.727942 1.090431 4 1 0 0.023213 1.205170 2.021502 5 1 0 -1.354487 0.711285 1.059071 6 6 0 -0.457830 2.043039 -1.035279 7 1 0 -0.016758 2.595287 -1.843059 8 1 0 -1.526559 1.934768 -1.060117 9 6 0 -0.270264 -1.523528 -0.070743 10 1 0 -1.339911 -1.648071 -0.083849 11 6 0 0.457830 -2.043039 -1.035279 12 1 0 0.016758 -2.595287 -1.843059 13 1 0 1.526559 -1.934768 -1.060117 14 6 0 0.270264 -0.727942 1.090431 15 1 0 -0.023213 -1.205170 2.021502 16 1 0 1.354487 -0.711285 1.059071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4828793 2.3003425 1.8341991 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4073584419 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= 6.39D-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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -231.691530096 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16929 -11.16909 -11.16848 -11.16826 -11.15405 Alpha occ. eigenvalues -- -11.15404 -1.09878 -1.04753 -0.97656 -0.86543 Alpha occ. eigenvalues -- -0.75697 -0.75509 -0.64865 -0.63601 -0.60079 Alpha occ. eigenvalues -- -0.59403 -0.55659 -0.51883 -0.50262 -0.47207 Alpha occ. eigenvalues -- -0.46678 -0.36031 -0.35690 Alpha virt. eigenvalues -- 0.19133 0.19467 0.28456 0.29061 0.30595 Alpha virt. eigenvalues -- 0.32816 0.33166 0.35696 0.36504 0.37605 Alpha virt. eigenvalues -- 0.38486 0.38551 0.43616 0.50407 0.52768 Alpha virt. eigenvalues -- 0.59531 0.61905 0.85022 0.89511 0.93271 Alpha virt. eigenvalues -- 0.94207 0.95126 1.01924 1.02834 1.05510 Alpha virt. eigenvalues -- 1.08876 1.09184 1.11741 1.12281 1.14754 Alpha virt. eigenvalues -- 1.19786 1.22763 1.28216 1.30676 1.34632 Alpha virt. eigenvalues -- 1.34953 1.37063 1.40093 1.40379 1.44230 Alpha virt. eigenvalues -- 1.46276 1.49007 1.62558 1.63045 1.66850 Alpha virt. eigenvalues -- 1.71426 1.78121 1.97636 2.17896 2.28315 Alpha virt. eigenvalues -- 2.48224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268526 0.398402 0.269421 -0.048333 -0.049792 0.548026 2 H 0.398402 0.462671 -0.041338 -0.000521 0.002263 -0.040596 3 C 0.269421 -0.041338 5.459680 0.387627 0.391175 -0.078765 4 H -0.048333 -0.000521 0.387627 0.504615 -0.023329 0.001016 5 H -0.049792 0.002263 0.391175 -0.023329 0.500072 0.001858 6 C 0.548026 -0.040596 -0.078765 0.001016 0.001858 5.185466 7 H -0.051184 -0.002178 0.002617 -0.000062 0.000053 0.396301 8 H -0.054788 0.002338 -0.002018 0.000064 0.002347 0.399875 9 C 0.000822 0.000138 -0.092015 0.003911 -0.001574 0.000849 10 H 0.000138 0.000011 -0.000170 -0.000034 0.001916 0.000018 11 C 0.000849 0.000018 0.000722 -0.000047 0.000130 0.000021 12 H 0.000008 0.000000 -0.000071 0.000001 0.000000 0.000011 13 H 0.000073 0.000033 -0.000009 0.000000 0.000006 0.000003 14 C -0.092015 -0.000170 0.246219 -0.044624 -0.041300 0.000722 15 H 0.003911 -0.000034 -0.044624 -0.001574 -0.000907 -0.000047 16 H -0.001574 0.001916 -0.041300 -0.000907 0.002890 0.000130 7 8 9 10 11 12 1 C -0.051184 -0.054788 0.000822 0.000138 0.000849 0.000008 2 H -0.002178 0.002338 0.000138 0.000011 0.000018 0.000000 3 C 0.002617 -0.002018 -0.092015 -0.000170 0.000722 -0.000071 4 H -0.000062 0.000064 0.003911 -0.000034 -0.000047 0.000001 5 H 0.000053 0.002347 -0.001574 0.001916 0.000130 0.000000 6 C 0.396301 0.399875 0.000849 0.000018 0.000021 0.000011 7 H 0.467789 -0.021803 0.000008 0.000000 0.000011 0.000000 8 H -0.021803 0.471303 0.000073 0.000033 0.000003 0.000000 9 C 0.000008 0.000073 5.268526 0.398402 0.548026 -0.051184 10 H 0.000000 0.000033 0.398402 0.462671 -0.040596 -0.002178 11 C 0.000011 0.000003 0.548026 -0.040596 5.185466 0.396301 12 H 0.000000 0.000000 -0.051184 -0.002178 0.396301 0.467789 13 H 0.000000 0.000000 -0.054788 0.002338 0.399875 -0.021803 14 C -0.000071 -0.000009 0.269421 -0.041338 -0.078765 0.002617 15 H 0.000001 0.000000 -0.048333 -0.000521 0.001016 -0.000062 16 H 0.000000 0.000006 -0.049792 0.002263 0.001858 0.000053 13 14 15 16 1 C 0.000073 -0.092015 0.003911 -0.001574 2 H 0.000033 -0.000170 -0.000034 0.001916 3 C -0.000009 0.246219 -0.044624 -0.041300 4 H 0.000000 -0.044624 -0.001574 -0.000907 5 H 0.000006 -0.041300 -0.000907 0.002890 6 C 0.000003 0.000722 -0.000047 0.000130 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000009 0.000000 0.000006 9 C -0.054788 0.269421 -0.048333 -0.049792 10 H 0.002338 -0.041338 -0.000521 0.002263 11 C 0.399875 -0.078765 0.001016 0.001858 12 H -0.021803 0.002617 -0.000062 0.000053 13 H 0.471303 -0.002018 0.000064 0.002347 14 C -0.002018 5.459680 0.387627 0.391175 15 H 0.000064 0.387627 0.504615 -0.023329 16 H 0.002347 0.391175 -0.023329 0.500072 Mulliken charges: 1 1 C -0.192489 2 H 0.217046 3 C -0.457152 4 H 0.222197 5 H 0.214192 6 C -0.414888 7 H 0.208518 8 H 0.202575 9 C -0.192489 10 H 0.217046 11 C -0.414888 12 H 0.208518 13 H 0.202575 14 C -0.457152 15 H 0.222197 16 H 0.214192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024557 3 C -0.020763 6 C -0.003794 9 C 0.024557 11 C -0.003794 14 C -0.020763 Electronic spatial extent (au): = 720.2974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3576 Tot= 0.3576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3592 YY= -41.9599 ZZ= -38.1298 XY= 0.7545 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4571 YY= -3.1436 ZZ= 0.6865 XY= 0.7545 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7652 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1120 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.3692 XYZ= 1.0133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0697 YYYY= -672.4585 ZZZZ= -261.0273 XXXY= 29.0494 XXXZ= 0.0000 YYYX= 39.7161 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.9686 XXZZ= -63.3545 YYZZ= -130.9657 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.2852 N-N= 2.194073584419D+02 E-N=-9.770845437828D+02 KE= 2.312810812520D+02 Symmetry A KE= 1.166860749195D+02 Symmetry B KE= 1.145950063325D+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 -0.000040827 0.000102434 0.000014475 2 1 -0.000027318 0.000029397 -0.000001220 3 6 0.000014267 0.000034628 -0.000048581 4 1 0.000001567 0.000006191 -0.000013762 5 1 0.000007368 -0.000005556 -0.000003828 6 6 0.000255099 -0.000128482 0.000108571 7 1 0.000018445 -0.000006676 0.000013333 8 1 0.000045968 -0.000031937 0.000012082 9 6 0.000040828 0.000102434 -0.000014475 10 1 0.000027318 0.000029397 0.000001220 11 6 -0.000255100 -0.000128480 -0.000108571 12 1 -0.000018445 -0.000006676 -0.000013333 13 1 -0.000045969 -0.000031937 -0.000012082 14 6 -0.000014267 0.000034628 0.000048581 15 1 -0.000001567 0.000006191 0.000013762 16 1 -0.000007368 -0.000005556 0.000003828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255100 RMS 0.000069308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000943709 RMS 0.000220921 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00663 0.00663 0.01730 0.01730 Eigenvalues --- 0.03208 0.03208 0.03208 0.03208 0.04163 Eigenvalues --- 0.04163 0.05430 0.05430 0.09172 0.09172 Eigenvalues --- 0.12723 0.12723 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27399 0.31573 0.31573 Eigenvalues --- 0.35205 0.35205 0.35420 0.35420 0.36365 Eigenvalues --- 0.36365 0.36669 0.36669 0.36813 0.36813 Eigenvalues --- 0.63085 0.63085 RFO step: Lambda=-7.29198256D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03189142 RMS(Int)= 0.00032071 Iteration 2 RMS(Cart)= 0.00047247 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 9.67D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R2 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R3 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R4 2.05344 0.00000 0.00000 0.00000 0.00000 2.05343 R5 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 R6 2.93472 0.00029 0.00000 0.00104 0.00104 2.93576 R7 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R8 2.03049 0.00001 0.00000 0.00002 0.00002 2.03051 R9 2.03515 0.00000 0.00000 0.00000 0.00000 2.03514 R10 2.48579 0.00008 0.00000 0.00012 0.00012 2.48592 R11 2.84932 0.00005 0.00000 0.00016 0.00016 2.84949 R12 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 R13 2.03049 0.00001 0.00000 0.00002 0.00002 2.03051 R14 2.05344 0.00000 0.00000 0.00000 0.00000 2.05343 R15 2.04998 0.00000 0.00000 -0.00001 -0.00001 2.04997 A1 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A2 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A3 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A4 1.90849 -0.00022 0.00000 -0.00135 -0.00134 1.90715 A5 1.92212 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A6 1.94968 0.00094 0.00000 0.00471 0.00471 1.95439 A7 1.87701 0.00012 0.00000 -0.00083 -0.00083 1.87618 A8 1.89412 -0.00042 0.00000 -0.00291 -0.00290 1.89121 A9 1.91078 -0.00011 0.00000 0.00087 0.00087 1.91165 A10 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A11 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A12 2.02994 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A13 2.08881 0.00006 0.00000 0.00028 0.00027 2.08908 A14 2.01136 0.00008 0.00000 0.00039 0.00038 2.01174 A15 2.18297 -0.00014 0.00000 -0.00060 -0.00061 2.18236 A16 2.12655 0.00002 0.00000 0.00012 0.00012 2.12667 A17 2.12668 -0.00001 0.00000 -0.00007 -0.00007 2.12661 A18 2.02994 -0.00001 0.00000 -0.00004 -0.00004 2.02991 A19 1.94968 0.00094 0.00000 0.00471 0.00471 1.95439 A20 1.89412 -0.00042 0.00000 -0.00291 -0.00290 1.89121 A21 1.91078 -0.00011 0.00000 0.00087 0.00087 1.91165 A22 1.90849 -0.00022 0.00000 -0.00135 -0.00134 1.90715 A23 1.92212 -0.00035 0.00000 -0.00075 -0.00076 1.92136 A24 1.87701 0.00012 0.00000 -0.00083 -0.00083 1.87618 D1 1.01554 0.00013 0.00000 0.01935 0.01935 1.03489 D2 3.07447 -0.00006 0.00000 0.01709 0.01709 3.09155 D3 -1.08144 0.00019 0.00000 0.02088 0.02088 -1.06056 D4 -2.13656 0.00027 0.00000 0.02737 0.02737 -2.10919 D5 -0.07763 0.00008 0.00000 0.02511 0.02511 -0.05252 D6 2.04965 0.00033 0.00000 0.02890 0.02890 2.07855 D7 -0.00260 0.00006 0.00000 0.00363 0.00363 0.00103 D8 3.13475 0.00012 0.00000 0.00570 0.00570 3.14045 D9 -3.13326 -0.00009 0.00000 -0.00472 -0.00472 -3.13798 D10 0.00409 -0.00002 0.00000 -0.00265 -0.00265 0.00144 D11 -1.18732 0.00000 0.00000 0.01701 0.01700 -1.17032 D12 2.99048 -0.00004 0.00000 0.01766 0.01766 3.00814 D13 0.94647 0.00011 0.00000 0.01982 0.01982 0.96629 D14 2.99048 -0.00004 0.00000 0.01766 0.01766 3.00814 D15 0.88509 -0.00008 0.00000 0.01831 0.01831 0.90340 D16 -1.15892 0.00007 0.00000 0.02047 0.02047 -1.13845 D17 0.94647 0.00011 0.00000 0.01982 0.01982 0.96629 D18 -1.15892 0.00007 0.00000 0.02047 0.02047 -1.13845 D19 3.08026 0.00022 0.00000 0.02263 0.02264 3.10289 D20 -0.00260 0.00006 0.00000 0.00363 0.00363 0.00103 D21 3.13475 0.00012 0.00000 0.00570 0.00570 3.14045 D22 -3.13326 -0.00009 0.00000 -0.00472 -0.00472 -3.13798 D23 0.00409 -0.00002 0.00000 -0.00265 -0.00265 0.00144 D24 -1.08144 0.00019 0.00000 0.02088 0.02088 -1.06056 D25 1.01554 0.00013 0.00000 0.01935 0.01935 1.03489 D26 3.07447 -0.00006 0.00000 0.01709 0.01709 3.09155 D27 2.04965 0.00033 0.00000 0.02890 0.02890 2.07855 D28 -2.13656 0.00027 0.00000 0.02737 0.02737 -2.10919 D29 -0.07763 0.00008 0.00000 0.02511 0.02511 -0.05252 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.100703 0.001800 NO RMS Displacement 0.031814 0.001200 NO Predicted change in Energy=-3.684307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719379 0.159902 0.005859 2 1 0 -0.620057 0.194198 -1.065954 3 6 0 -1.511681 -1.005754 0.541784 4 1 0 -1.037341 -1.933645 0.233909 5 1 0 -1.516163 -0.985972 1.626392 6 6 0 -0.167517 1.100231 0.741894 7 1 0 0.384218 1.910676 0.305094 8 1 0 -0.245832 1.100506 1.813533 9 6 0 -3.765950 0.159910 0.552236 10 1 0 -3.865272 0.194206 1.624049 11 6 0 -4.317807 1.100241 -0.183799 12 1 0 -4.869538 1.910689 0.253001 13 1 0 -4.239492 1.100516 -1.255438 14 6 0 -2.973654 -1.005750 0.016311 15 1 0 -3.447998 -1.933639 0.324186 16 1 0 -2.969171 -0.985968 -1.068298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076951 0.000000 3 C 1.507884 2.195381 0.000000 4 H 2.129800 2.528138 1.086631 0.000000 5 H 2.138696 3.073196 1.084798 1.751104 0.000000 6 C 1.315491 2.072197 2.506390 3.196724 2.636934 7 H 2.091094 2.415499 3.486548 4.099353 3.707809 8 H 2.092049 3.041855 2.766957 3.511092 2.449929 9 C 3.095177 3.537846 2.537835 3.453927 2.743792 10 H 3.537846 4.215156 2.854924 3.802293 2.628904 11 C 3.724096 3.908000 3.582740 4.487806 3.934245 12 H 4.511114 4.769075 4.456931 5.428167 4.639177 13 H 3.855752 3.735991 3.886815 4.655970 4.480502 14 C 2.537835 2.854924 1.553539 2.158157 2.171872 15 H 3.453927 3.802293 2.158157 2.412347 2.515115 16 H 2.743792 2.628904 2.171872 2.515115 3.061468 6 7 8 9 10 6 C 0.000000 7 H 1.073326 0.000000 8 H 1.074497 1.824480 0.000000 9 C 3.724096 4.511114 3.855752 0.000000 10 H 3.908000 4.769075 3.735991 1.076951 0.000000 11 C 4.252271 4.796337 4.535451 1.315491 2.072197 12 H 4.796337 5.254013 4.946748 2.091094 2.415499 13 H 4.535451 4.946748 5.036656 2.092049 3.041855 14 C 3.582740 4.456931 3.886815 1.507884 2.195381 15 H 4.487806 5.428167 4.655970 2.129800 2.528138 16 H 3.934245 4.639177 4.480502 2.138696 3.073196 11 12 13 14 15 11 C 0.000000 12 H 1.073326 0.000000 13 H 1.074497 1.824480 0.000000 14 C 2.506390 3.486548 2.766957 0.000000 15 H 3.196724 4.099353 3.511092 1.086631 0.000000 16 H 2.636934 3.707809 2.449929 1.084798 1.751104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266123 1.524536 -0.081118 2 1 0 1.337463 1.628827 -0.115414 3 6 0 -0.266123 0.729760 1.084540 4 1 0 0.039549 1.205525 2.012430 5 1 0 -1.350699 0.720249 1.064758 6 6 0 -0.472463 2.072976 -1.021448 7 1 0 -0.038226 2.626729 -1.831895 8 1 0 -1.543728 1.989694 -1.021723 9 6 0 -0.266123 -1.524536 -0.081118 10 1 0 -1.337463 -1.628827 -0.115414 11 6 0 0.472463 -2.072976 -1.021448 12 1 0 0.038226 -2.626729 -1.831895 13 1 0 1.543728 -1.989694 -1.021723 14 6 0 0.266123 -0.729760 1.084540 15 1 0 -0.039549 -1.205525 2.012430 16 1 0 1.350699 -0.720249 1.064758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5579422 2.2586292 1.8155114 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0901682860 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= 6.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Computation lab Yr 3\Optimising the chair and boarts part f-g\OPTIMISING_IRC_GEOMETRY43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000484 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691587239 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000026964 -0.000071421 -0.000068359 2 1 -0.000246622 0.000185993 0.000006045 3 6 -0.000378371 -0.000000427 -0.000158407 4 1 0.000070452 -0.000083920 0.000018700 5 1 -0.000136060 0.000060742 0.000022134 6 6 0.000230606 -0.000123233 0.000072597 7 1 0.000024003 -0.000029591 0.000006797 8 1 -0.000086465 0.000061858 0.000015441 9 6 0.000026964 -0.000071421 0.000068359 10 1 0.000246623 0.000185991 -0.000006045 11 6 -0.000230606 -0.000123232 -0.000072597 12 1 -0.000024003 -0.000029591 -0.000006797 13 1 0.000086465 0.000061858 -0.000015441 14 6 0.000378371 -0.000000429 0.000158407 15 1 -0.000070453 -0.000083920 -0.000018700 16 1 0.000136060 0.000060742 -0.000022134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378371 RMS 0.000128441 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 0.000545806 RMS 0.000097801 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.71D-05 DEPred=-3.68D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0357D-01 Trust test= 1.55D+00 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Eigenvalues --- 0.00127 0.00343 0.00663 0.01730 0.01903 Eigenvalues --- 0.03205 0.03208 0.03208 0.03344 0.04133 Eigenvalues --- 0.04364 0.05426 0.05572 0.09213 0.09272 Eigenvalues --- 0.12752 0.12775 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21891 0.21963 Eigenvalues --- 0.22000 0.23676 0.30918 0.31573 0.32040 Eigenvalues --- 0.35205 0.35358 0.35420 0.35467 0.36365 Eigenvalues --- 0.36374 0.36669 0.36674 0.36813 0.36815 Eigenvalues --- 0.63071 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.15214331D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28259 -1.28259 Iteration 1 RMS(Cart)= 0.08046817 RMS(Int)= 0.00250882 Iteration 2 RMS(Cart)= 0.00344300 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 ClnCor: largest displacement from symmetrization is 5.15D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R2 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R3 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R4 2.05343 0.00010 0.00000 0.00063 0.00063 2.05406 R5 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 R6 2.93576 -0.00055 0.00134 -0.00475 -0.00341 2.93235 R7 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R8 2.03051 0.00002 0.00002 0.00013 0.00016 2.03066 R9 2.03514 -0.00002 -0.00001 -0.00014 -0.00015 2.03499 R10 2.48592 0.00006 0.00016 0.00019 0.00035 2.48626 R11 2.84949 -0.00005 0.00021 -0.00038 -0.00017 2.84931 R12 2.02829 -0.00001 0.00000 -0.00008 -0.00008 2.02821 R13 2.03051 0.00002 0.00002 0.00013 0.00016 2.03066 R14 2.05343 0.00010 0.00000 0.00063 0.00063 2.05406 R15 2.04997 0.00002 -0.00001 0.00016 0.00014 2.05011 A1 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A2 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A3 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A4 1.90715 0.00004 -0.00172 0.00178 0.00007 1.90722 A5 1.92136 -0.00004 -0.00097 -0.00079 -0.00177 1.91959 A6 1.95439 0.00005 0.00604 -0.00048 0.00556 1.95994 A7 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 A8 1.89121 -0.00006 -0.00372 -0.00023 -0.00395 1.88726 A9 1.91165 -0.00002 0.00111 -0.00107 0.00004 1.91169 A10 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A11 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A12 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A13 2.08908 0.00003 0.00035 0.00016 0.00049 2.08957 A14 2.01174 0.00008 0.00049 0.00083 0.00131 2.01305 A15 2.18236 -0.00011 -0.00079 -0.00100 -0.00180 2.18056 A16 2.12667 0.00000 0.00015 -0.00010 0.00005 2.12672 A17 2.12661 0.00001 -0.00009 0.00013 0.00004 2.12665 A18 2.02991 0.00000 -0.00005 -0.00005 -0.00010 2.02981 A19 1.95439 0.00005 0.00604 -0.00048 0.00556 1.95994 A20 1.89121 -0.00006 -0.00372 -0.00023 -0.00395 1.88726 A21 1.91165 -0.00002 0.00111 -0.00107 0.00004 1.91169 A22 1.90715 0.00004 -0.00172 0.00178 0.00007 1.90722 A23 1.92136 -0.00004 -0.00097 -0.00079 -0.00177 1.91959 A24 1.87618 0.00003 -0.00107 0.00086 -0.00021 1.87597 D1 1.03489 0.00012 0.02482 0.04095 0.06577 1.10066 D2 3.09155 0.00016 0.02192 0.04260 0.06452 -3.12711 D3 -1.06056 0.00014 0.02678 0.04035 0.06712 -0.99344 D4 -2.10919 0.00010 0.03511 0.03649 0.07160 -2.03759 D5 -0.05252 0.00014 0.03220 0.03814 0.07035 0.01783 D6 2.07855 0.00012 0.03706 0.03589 0.07295 2.15150 D7 0.00103 -0.00004 0.00466 -0.00445 0.00020 0.00123 D8 3.14045 -0.00010 0.00731 -0.00907 -0.00176 3.13869 D9 -3.13798 -0.00002 -0.00605 0.00019 -0.00587 3.13934 D10 0.00144 -0.00008 -0.00340 -0.00442 -0.00783 -0.00639 D11 -1.17032 0.00009 0.02181 0.03826 0.06006 -1.11026 D12 3.00814 0.00005 0.02265 0.03649 0.05914 3.06727 D13 0.96629 0.00006 0.02542 0.03618 0.06160 1.02788 D14 3.00814 0.00005 0.02265 0.03649 0.05914 3.06727 D15 0.90340 0.00000 0.02349 0.03472 0.05821 0.96162 D16 -1.13845 0.00002 0.02626 0.03441 0.06068 -1.07777 D17 0.96629 0.00006 0.02542 0.03618 0.06160 1.02788 D18 -1.13845 0.00002 0.02626 0.03441 0.06068 -1.07777 D19 3.10289 0.00003 0.02903 0.03410 0.06314 -3.11716 D20 0.00103 -0.00004 0.00466 -0.00445 0.00020 0.00123 D21 3.14045 -0.00010 0.00731 -0.00907 -0.00176 3.13869 D22 -3.13798 -0.00002 -0.00605 0.00019 -0.00587 3.13934 D23 0.00144 -0.00008 -0.00340 -0.00442 -0.00783 -0.00639 D24 -1.06056 0.00014 0.02678 0.04035 0.06712 -0.99344 D25 1.03489 0.00012 0.02482 0.04095 0.06577 1.10066 D26 3.09155 0.00016 0.02192 0.04260 0.06452 -3.12711 D27 2.07855 0.00012 0.03706 0.03589 0.07295 2.15150 D28 -2.10919 0.00010 0.03511 0.03649 0.07160 -2.03759 D29 -0.05252 0.00014 0.03220 0.03814 0.07035 0.01783 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.229243 0.001800 NO RMS Displacement 0.079948 0.001200 NO Predicted change in Energy=-6.618391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728560 0.191695 0.024100 2 1 0 -0.693558 0.295541 -1.047182 3 6 0 -1.509309 -0.993869 0.532336 4 1 0 -1.033603 -1.909736 0.191193 5 1 0 -1.500235 -1.006361 1.617099 6 6 0 -0.109741 1.068622 0.785062 7 1 0 0.434669 1.894928 0.369405 8 1 0 -0.124522 0.999322 1.857303 9 6 0 -3.756769 0.191703 0.533994 10 1 0 -3.791770 0.295548 1.605277 11 6 0 -4.375583 1.068633 -0.226968 12 1 0 -4.919989 1.894941 0.188689 13 1 0 -4.360803 0.999332 -1.299208 14 6 0 -2.976025 -0.993865 0.025759 15 1 0 -3.451737 -1.909730 0.366902 16 1 0 -2.985100 -1.006357 -1.059004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076873 0.000000 3 C 1.507792 2.196111 0.000000 4 H 2.130020 2.551950 1.086963 0.000000 5 H 2.137397 3.073121 1.084873 1.751297 0.000000 6 C 1.315675 2.072587 2.505300 3.174400 2.632739 7 H 2.091252 2.416124 3.485792 4.082040 3.703791 8 H 2.092308 3.042226 2.765136 3.473466 2.443982 9 C 3.070837 3.448791 2.540996 3.456761 2.774963 10 H 3.448791 4.078536 2.832565 3.803998 2.635572 11 C 3.759366 3.850679 3.611922 4.496040 3.996725 12 H 4.527274 4.684888 4.482862 5.438711 4.706658 13 H 3.949255 3.742663 3.931720 4.664143 4.550879 14 C 2.540996 2.832565 1.551734 2.153879 2.170364 15 H 3.456761 3.803998 2.153879 2.424509 2.487454 16 H 2.774963 2.635572 2.170364 2.487454 3.060450 6 7 8 9 10 6 C 0.000000 7 H 1.073282 0.000000 8 H 1.074579 1.824457 0.000000 9 C 3.759366 4.527274 3.949255 0.000000 10 H 3.850679 4.684888 3.742663 1.076873 0.000000 11 C 4.384245 4.917005 4.735030 1.315675 2.072587 12 H 4.917005 5.357706 5.155861 2.091252 2.416124 13 H 4.735030 5.155861 5.282957 2.092308 3.042226 14 C 3.611922 4.482862 3.931720 1.507792 2.196111 15 H 4.496040 5.438711 4.664143 2.130020 2.551950 16 H 3.996725 4.706658 4.550879 2.137397 3.073121 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074579 1.824457 0.000000 14 C 2.505300 3.485792 2.765136 0.000000 15 H 3.174400 4.082040 3.473466 1.086963 0.000000 16 H 2.632739 3.703791 2.443982 1.084873 1.751297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253830 1.514292 -0.110287 2 1 0 1.325086 1.550084 -0.214133 3 6 0 -0.253830 0.733171 1.075279 4 1 0 0.086962 1.209132 1.991145 5 1 0 -1.338599 0.741445 1.087771 6 6 0 -0.507588 2.132547 -0.987216 7 1 0 -0.092333 2.677261 -1.813523 8 1 0 -1.579818 2.116975 -0.917915 9 6 0 -0.253830 -1.514292 -0.110287 10 1 0 -1.325086 -1.550084 -0.214133 11 6 0 0.507588 -2.132547 -0.987216 12 1 0 0.092333 -2.677261 -1.813523 13 1 0 1.579818 -2.116975 -0.917915 14 6 0 0.253830 -0.733171 1.075279 15 1 0 -0.086962 -1.209132 1.991145 16 1 0 1.338599 -0.741445 1.087771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7326336 2.1882592 1.7842400 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7057713549 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Computation lab Yr 3\Optimising the chair and boarts part f-g\OPTIMISING_IRC_GEOMETRY43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001041 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691653664 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000010703 -0.000006969 -0.000236747 2 1 -0.000146767 0.000134444 0.000041374 3 6 -0.000389010 -0.000228528 0.000083623 4 1 0.000209175 0.000003278 0.000212627 5 1 -0.000038555 0.000053734 0.000045800 6 6 -0.000098623 0.000077745 -0.000029162 7 1 0.000057464 -0.000047854 -0.000013587 8 1 -0.000003198 0.000014152 0.000009278 9 6 0.000010703 -0.000006969 0.000236747 10 1 0.000146768 0.000134444 -0.000041374 11 6 0.000098624 0.000077745 0.000029162 12 1 -0.000057464 -0.000047854 0.000013587 13 1 0.000003198 0.000014152 -0.000009278 14 6 0.000389009 -0.000228530 -0.000083623 15 1 -0.000209175 0.000003279 -0.000212627 16 1 0.000038556 0.000053734 -0.000045801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389010 RMS 0.000133265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828016 RMS 0.000189195 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.64D-05 DEPred=-6.62D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.1054D-01 9.0015D-01 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00303 0.00663 0.01730 0.01916 Eigenvalues --- 0.03208 0.03208 0.03208 0.03348 0.04101 Eigenvalues --- 0.04350 0.05425 0.05589 0.09258 0.09359 Eigenvalues --- 0.12786 0.12913 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21969 0.21970 Eigenvalues --- 0.22000 0.25250 0.31536 0.31573 0.33057 Eigenvalues --- 0.35205 0.35375 0.35420 0.35583 0.36365 Eigenvalues --- 0.36390 0.36669 0.36677 0.36813 0.36817 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.99290020D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01431 -0.25721 0.24289 Iteration 1 RMS(Cart)= 0.00835969 RMS(Int)= 0.00003129 Iteration 2 RMS(Cart)= 0.00007113 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R2 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R3 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R4 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R5 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 R6 2.93235 -0.00036 -0.00030 -0.00033 -0.00063 2.93172 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R9 2.03499 -0.00003 0.00000 -0.00008 -0.00008 2.03492 R10 2.48626 -0.00001 -0.00003 0.00003 0.00000 2.48627 R11 2.84931 0.00011 -0.00004 0.00046 0.00041 2.84973 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R14 2.05406 0.00002 0.00001 0.00000 0.00001 2.05407 R15 2.05011 0.00004 0.00000 0.00010 0.00011 2.05022 A1 2.01305 0.00000 -0.00007 0.00015 0.00008 2.01313 A2 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A3 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A4 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A5 1.91959 0.00028 0.00016 0.00013 0.00029 1.91988 A6 1.95994 -0.00083 -0.00106 -0.00157 -0.00264 1.95731 A7 1.87597 -0.00017 0.00020 -0.00061 -0.00041 1.87556 A8 1.88726 0.00044 0.00065 0.00183 0.00248 1.88974 A9 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A10 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12660 A11 2.12665 0.00002 0.00002 0.00010 0.00012 2.12676 A12 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A13 2.08957 -0.00007 -0.00006 -0.00025 -0.00031 2.08926 A14 2.01305 0.00000 -0.00007 0.00015 0.00008 2.01313 A15 2.18056 0.00007 0.00012 0.00010 0.00023 2.18079 A16 2.12672 -0.00003 -0.00003 -0.00009 -0.00012 2.12660 A17 2.12665 0.00002 0.00002 0.00010 0.00012 2.12676 A18 2.02981 0.00000 0.00001 0.00000 0.00001 2.02981 A19 1.95994 -0.00083 -0.00106 -0.00157 -0.00264 1.95731 A20 1.88726 0.00044 0.00065 0.00183 0.00248 1.88974 A21 1.91169 0.00017 -0.00021 0.00068 0.00047 1.91216 A22 1.90722 0.00013 0.00033 -0.00041 -0.00008 1.90714 A23 1.91959 0.00028 0.00016 0.00013 0.00029 1.91988 A24 1.87597 -0.00017 0.00020 -0.00061 -0.00041 1.87556 D1 1.10066 0.00010 -0.00376 0.01332 0.00956 1.11022 D2 -3.12711 0.00013 -0.00323 0.01242 0.00919 -3.11792 D3 -0.99344 -0.00002 -0.00411 0.01230 0.00819 -0.98525 D4 -2.03759 0.00003 -0.00562 0.01368 0.00806 -2.02953 D5 0.01783 0.00006 -0.00509 0.01278 0.00769 0.02552 D6 2.15150 -0.00009 -0.00597 0.01266 0.00669 2.15819 D7 0.00123 -0.00010 -0.00088 -0.00186 -0.00274 -0.00151 D8 3.13869 -0.00005 -0.00141 0.00131 -0.00010 3.13859 D9 3.13934 -0.00003 0.00106 -0.00224 -0.00118 3.13816 D10 -0.00639 0.00003 0.00053 0.00093 0.00146 -0.00492 D11 -1.11026 -0.00002 -0.00327 -0.01077 -0.01404 -1.12430 D12 3.06727 0.00004 -0.00344 -0.01051 -0.01395 3.05332 D13 1.02788 -0.00011 -0.00393 -0.01119 -0.01513 1.01276 D14 3.06727 0.00004 -0.00344 -0.01051 -0.01395 3.05332 D15 0.96162 0.00010 -0.00361 -0.01025 -0.01387 0.94775 D16 -1.07777 -0.00005 -0.00410 -0.01093 -0.01504 -1.09281 D17 1.02788 -0.00011 -0.00393 -0.01119 -0.01513 1.01276 D18 -1.07777 -0.00005 -0.00410 -0.01093 -0.01504 -1.09281 D19 -3.11716 -0.00019 -0.00459 -0.01161 -0.01621 -3.13337 D20 0.00123 -0.00010 -0.00088 -0.00186 -0.00274 -0.00151 D21 3.13869 -0.00005 -0.00141 0.00131 -0.00010 3.13859 D22 3.13934 -0.00003 0.00106 -0.00224 -0.00118 3.13816 D23 -0.00639 0.00003 0.00053 0.00093 0.00146 -0.00492 D24 -0.99344 -0.00002 -0.00411 0.01230 0.00819 -0.98525 D25 1.10066 0.00010 -0.00376 0.01332 0.00956 1.11022 D26 -3.12711 0.00013 -0.00323 0.01242 0.00919 -3.11792 D27 2.15150 -0.00009 -0.00597 0.01266 0.00669 2.15819 D28 -2.03759 0.00003 -0.00562 0.01368 0.00806 -2.02953 D29 0.01783 0.00006 -0.00509 0.01278 0.00769 0.02552 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.029088 0.001800 NO RMS Displacement 0.008374 0.001200 NO Predicted change in Energy=-8.049576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727339 0.189394 0.024478 2 1 0 -0.693073 0.289866 -1.047108 3 6 0 -1.511208 -0.992423 0.537270 4 1 0 -1.033019 -1.910835 0.206586 5 1 0 -1.509035 -0.996627 1.622190 6 6 0 -0.106387 1.067896 0.781877 7 1 0 0.440925 1.890512 0.362728 8 1 0 -0.120197 1.002360 1.854376 9 6 0 -3.757989 0.189401 0.533616 10 1 0 -3.792255 0.289873 1.605202 11 6 0 -4.378938 1.067906 -0.223782 12 1 0 -4.926245 1.890525 0.195367 13 1 0 -4.365128 1.002371 -1.296281 14 6 0 -2.974126 -0.992419 0.020825 15 1 0 -3.452320 -1.910829 0.351509 16 1 0 -2.976300 -0.996624 -1.064096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.508010 2.196329 0.000000 4 H 2.130156 2.555463 1.086967 0.000000 5 H 2.137844 3.073436 1.084931 1.751086 0.000000 6 C 1.315675 2.072370 2.505647 3.172135 2.633591 7 H 2.091185 2.415710 3.486058 4.080089 3.704613 8 H 2.092382 3.042111 2.765653 3.469173 2.445144 9 C 3.073119 3.449999 2.538651 3.455923 2.765764 10 H 3.449999 4.079176 2.826294 3.796397 2.620776 11 C 3.763986 3.856009 3.612205 4.500365 3.988265 12 H 4.533637 4.693144 4.482272 5.441293 4.695615 13 H 3.954597 3.748831 3.935221 4.674219 4.546508 14 C 2.538651 2.826294 1.551401 2.155433 2.170457 15 H 3.455923 3.796397 2.155433 2.423638 2.495346 16 H 2.765764 2.620776 2.170457 2.495346 3.060882 6 7 8 9 10 6 C 0.000000 7 H 1.073281 0.000000 8 H 1.074588 1.824469 0.000000 9 C 3.763986 4.533637 3.954597 0.000000 10 H 3.856009 4.693144 3.748831 1.076831 0.000000 11 C 4.389310 4.924607 4.739189 1.315675 2.072370 12 H 4.924607 5.369779 5.161322 2.091185 2.415710 13 H 4.739189 5.161322 5.286405 2.092382 3.042111 14 C 3.612205 4.482272 3.935221 1.508010 2.196329 15 H 4.500365 5.441293 4.674219 2.130156 2.555463 16 H 3.988265 4.695615 4.546508 2.137844 3.073436 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074588 1.824469 0.000000 14 C 2.505647 3.486058 2.765653 0.000000 15 H 3.172135 4.080089 3.469173 1.086967 0.000000 16 H 2.633591 3.704613 2.445144 1.084931 1.751086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257033 1.514909 -0.108330 2 1 0 1.328673 1.547432 -0.208802 3 6 0 -0.257033 0.731878 1.073489 4 1 0 0.074428 1.209531 1.991900 5 1 0 -1.341948 0.735815 1.077693 6 6 0 -0.499355 2.137090 -0.986833 7 1 0 -0.079317 2.683718 -1.809450 8 1 0 -1.571875 2.125024 -0.921297 9 6 0 -0.257033 -1.514909 -0.108330 10 1 0 -1.328673 -1.547432 -0.208802 11 6 0 0.499355 -2.137090 -0.986833 12 1 0 0.079317 -2.683718 -1.809450 13 1 0 1.571875 -2.125024 -0.921297 14 6 0 0.257033 -0.731878 1.073489 15 1 0 -0.074428 -1.209531 1.991900 16 1 0 1.341948 -0.735815 1.077693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441885 2.1841926 1.7826879 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6941380325 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= 6.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Computation lab Yr 3\Optimising the chair and boarts part f-g\OPTIMISING_IRC_GEOMETRY43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001309 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691664598 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000019305 0.000112299 0.000012354 2 1 -0.000085137 0.000030138 0.000005570 3 6 -0.000221798 -0.000190335 -0.000128778 4 1 0.000092818 0.000002830 0.000070667 5 1 -0.000042372 0.000034259 -0.000007459 6 6 0.000093135 -0.000048699 -0.000022067 7 1 -0.000018254 0.000012946 -0.000004530 8 1 -0.000055304 0.000046562 0.000000580 9 6 0.000019306 0.000112299 -0.000012354 10 1 0.000085137 0.000030137 -0.000005570 11 6 -0.000093135 -0.000048698 0.000022067 12 1 0.000018254 0.000012946 0.000004530 13 1 0.000055305 0.000046562 -0.000000580 14 6 0.000221797 -0.000190336 0.000128778 15 1 -0.000092818 0.000002830 -0.000070667 16 1 0.000042372 0.000034259 0.000007459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221798 RMS 0.000080945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354602 RMS 0.000090735 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 1 2 3 4 DE= -1.09D-05 DEPred=-8.05D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 8.5863D-01 1.5946D-01 Trust test= 1.36D+00 RLast= 5.32D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00323 0.00663 0.01730 0.01894 Eigenvalues --- 0.03208 0.03208 0.03260 0.03450 0.04115 Eigenvalues --- 0.04353 0.05423 0.05522 0.09121 0.09240 Eigenvalues --- 0.12560 0.12771 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.20524 0.21965 Eigenvalues --- 0.22000 0.22494 0.28919 0.31573 0.31880 Eigenvalues --- 0.35205 0.35298 0.35420 0.35446 0.36365 Eigenvalues --- 0.36367 0.36669 0.36672 0.36813 0.36815 Eigenvalues --- 0.63073 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.43450170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19442 -0.03316 -0.54705 0.38579 Iteration 1 RMS(Cart)= 0.00337511 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R2 2.84973 0.00008 -0.00001 0.00046 0.00045 2.85018 R3 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R4 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R5 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 R6 2.93172 -0.00027 -0.00107 0.00029 -0.00078 2.93094 R7 2.02821 0.00000 -0.00001 0.00003 0.00001 2.02822 R8 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R9 2.03492 -0.00001 -0.00004 0.00001 -0.00003 2.03489 R10 2.48627 0.00000 0.00001 0.00000 0.00001 2.48628 R11 2.84973 0.00008 -0.00001 0.00046 0.00045 2.85018 R12 2.02821 0.00000 -0.00001 0.00003 0.00001 2.02822 R13 2.03068 0.00000 0.00002 -0.00003 -0.00001 2.03067 R14 2.05407 0.00002 0.00010 -0.00009 0.00001 2.05408 R15 2.05022 -0.00001 0.00005 -0.00006 -0.00001 2.05021 A1 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A2 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A3 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A4 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A5 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A6 1.95731 -0.00035 -0.00143 -0.00043 -0.00186 1.95544 A7 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 A8 1.88974 0.00020 0.00097 0.00126 0.00222 1.89197 A9 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A10 2.12660 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A11 2.12676 0.00001 0.00006 0.00004 0.00010 2.12686 A12 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A13 2.08926 -0.00002 -0.00009 -0.00002 -0.00010 2.08916 A14 2.01313 -0.00007 0.00008 -0.00046 -0.00038 2.01275 A15 2.18079 0.00009 -0.00001 0.00048 0.00048 2.18127 A16 2.12660 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A17 2.12676 0.00001 0.00006 0.00004 0.00010 2.12686 A18 2.02981 0.00000 0.00000 -0.00002 -0.00002 2.02980 A19 1.95731 -0.00035 -0.00143 -0.00043 -0.00186 1.95544 A20 1.88974 0.00020 0.00097 0.00126 0.00222 1.89197 A21 1.91216 0.00005 -0.00024 0.00000 -0.00024 1.91193 A22 1.90714 0.00008 0.00051 -0.00004 0.00048 1.90762 A23 1.91988 0.00010 0.00006 -0.00046 -0.00039 1.91949 A24 1.87556 -0.00006 0.00021 -0.00030 -0.00010 1.87546 D1 1.11022 0.00004 0.00500 0.00097 0.00597 1.11618 D2 -3.11792 0.00008 0.00560 0.00031 0.00590 -3.11202 D3 -0.98525 -0.00004 0.00436 -0.00031 0.00405 -0.98120 D4 -2.02953 0.00001 0.00255 0.00237 0.00492 -2.02461 D5 0.02552 0.00004 0.00315 0.00170 0.00486 0.03037 D6 2.15819 -0.00007 0.00192 0.00109 0.00300 2.16119 D7 -0.00151 0.00000 -0.00190 0.00166 -0.00024 -0.00175 D8 3.13859 -0.00008 -0.00250 0.00057 -0.00193 3.13666 D9 3.13816 0.00004 0.00065 0.00020 0.00084 3.13900 D10 -0.00492 -0.00004 0.00005 -0.00089 -0.00084 -0.00577 D11 -1.12430 0.00007 0.00040 0.00249 0.00289 -1.12141 D12 3.05332 0.00006 0.00001 0.00196 0.00197 3.05529 D13 1.01276 -0.00001 -0.00065 0.00161 0.00096 1.01372 D14 3.05332 0.00006 0.00001 0.00196 0.00197 3.05529 D15 0.94775 0.00005 -0.00037 0.00143 0.00106 0.94881 D16 -1.09281 -0.00002 -0.00104 0.00109 0.00005 -1.09276 D17 1.01276 -0.00001 -0.00065 0.00161 0.00096 1.01372 D18 -1.09281 -0.00002 -0.00104 0.00109 0.00005 -1.09276 D19 -3.13337 -0.00009 -0.00170 0.00074 -0.00097 -3.13434 D20 -0.00151 0.00000 -0.00190 0.00166 -0.00024 -0.00175 D21 3.13859 -0.00008 -0.00250 0.00057 -0.00193 3.13666 D22 3.13816 0.00004 0.00065 0.00020 0.00084 3.13900 D23 -0.00492 -0.00004 0.00005 -0.00089 -0.00084 -0.00577 D24 -0.98525 -0.00004 0.00436 -0.00031 0.00405 -0.98120 D25 1.11022 0.00004 0.00500 0.00097 0.00597 1.11618 D26 -3.11792 0.00008 0.00560 0.00031 0.00590 -3.11202 D27 2.15819 -0.00007 0.00192 0.00109 0.00300 2.16119 D28 -2.02953 0.00001 0.00255 0.00237 0.00492 -2.02461 D29 0.02552 0.00004 0.00315 0.00170 0.00486 0.03037 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013119 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-2.457483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730107 0.189996 0.025359 2 1 0 -0.700016 0.293299 -1.046068 3 6 0 -1.511543 -0.993977 0.537596 4 1 0 -1.030965 -1.911469 0.207800 5 1 0 -1.510212 -0.997686 1.622513 6 6 0 -0.107665 1.067587 0.782601 7 1 0 0.436911 1.891974 0.363351 8 1 0 -0.118688 1.000419 1.855028 9 6 0 -3.755222 0.190003 0.532736 10 1 0 -3.785312 0.293307 1.604163 11 6 0 -4.377659 1.067597 -0.224507 12 1 0 -4.922231 1.891987 0.194743 13 1 0 -4.366637 1.000430 -1.296933 14 6 0 -2.973791 -0.993973 0.020499 15 1 0 -3.454375 -1.911463 0.350295 16 1 0 -2.975123 -0.997683 -1.064418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076817 0.000000 3 C 1.508251 2.196280 0.000000 4 H 2.130717 2.557873 1.086974 0.000000 5 H 2.137768 3.073172 1.084924 1.751025 0.000000 6 C 1.315681 2.072302 2.506181 3.171380 2.633997 7 H 2.091148 2.415539 3.486480 4.079833 3.704984 8 H 2.092441 3.042092 2.766458 3.467666 2.445982 9 C 3.067369 3.440578 2.536913 3.455915 2.763745 10 H 3.440578 4.067282 2.822179 3.794377 2.615928 11 C 3.759954 3.847020 3.611857 4.501343 3.987371 12 H 4.527623 4.682149 4.480974 5.441361 4.693678 13 H 3.953430 3.742603 3.936333 4.676547 4.546955 14 C 2.536913 2.822179 1.550986 2.156724 2.169914 15 H 3.455915 3.794377 2.156724 2.427596 2.496657 16 H 2.763745 2.615928 2.169914 2.496657 3.060320 6 7 8 9 10 6 C 0.000000 7 H 1.073288 0.000000 8 H 1.074584 1.824461 0.000000 9 C 3.759954 4.527623 3.953430 0.000000 10 H 3.847020 4.682149 3.742603 1.076817 0.000000 11 C 4.387154 4.919884 4.740023 1.315681 2.072302 12 H 4.919884 5.361794 5.159987 2.091148 2.415539 13 H 4.740023 5.159987 5.289606 2.092441 3.042092 14 C 3.611857 4.480974 3.936333 1.508251 2.196280 15 H 4.501343 5.441361 4.676547 2.130717 2.557873 16 H 3.987371 4.693678 4.546955 2.137768 3.073172 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074584 1.824461 0.000000 14 C 2.506181 3.486480 2.766458 0.000000 15 H 3.171380 4.079833 3.467666 1.086974 0.000000 16 H 2.633997 3.704984 2.445982 1.084924 1.751025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256964 1.512004 -0.109206 2 1 0 1.328454 1.539775 -0.212509 3 6 0 -0.256964 0.731682 1.074769 4 1 0 0.073872 1.211548 1.992260 5 1 0 -1.341876 0.735364 1.078478 6 6 0 -0.498929 2.136083 -0.986798 7 1 0 -0.078500 2.679747 -1.811186 8 1 0 -1.571376 2.127383 -0.919631 9 6 0 -0.256964 -1.512004 -0.109206 10 1 0 -1.328454 -1.539775 -0.212509 11 6 0 0.498929 -2.136083 -0.986798 12 1 0 0.078500 -2.679747 -1.811186 13 1 0 1.571376 -2.127383 -0.919631 14 6 0 0.256964 -0.731682 1.074769 15 1 0 -0.073872 -1.211548 1.992260 16 1 0 1.341876 -0.735364 1.078478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7402704 2.1879764 1.7845158 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7423109389 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Computation lab Yr 3\Optimising the chair and boarts part f-g\OPTIMISING_IRC_GEOMETRY43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000156 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691666936 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 0.000049117 0.000037647 0.000003955 2 1 -0.000012917 -0.000002644 -0.000010421 3 6 -0.000065020 -0.000020751 0.000016535 4 1 -0.000019677 0.000017010 -0.000018879 5 1 -0.000006815 -0.000004262 0.000016823 6 6 -0.000028093 -0.000018606 -0.000008599 7 1 0.000000813 -0.000006919 -0.000003284 8 1 0.000004418 -0.000001475 0.000004094 9 6 -0.000049117 0.000037648 -0.000003955 10 1 0.000012917 -0.000002644 0.000010421 11 6 0.000028093 -0.000018606 0.000008599 12 1 -0.000000813 -0.000006919 0.000003284 13 1 -0.000004418 -0.000001475 -0.000004094 14 6 0.000065020 -0.000020751 -0.000016535 15 1 0.000019677 0.000017010 0.000018879 16 1 0.000006815 -0.000004262 -0.000016823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065020 RMS 0.000022124 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 0.000073626 RMS 0.000014040 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 1 2 3 4 5 DE= -2.34D-06 DEPred=-2.46D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.5863D-01 5.5093D-02 Trust test= 9.51D-01 RLast= 1.84D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00327 0.00663 0.01730 0.01870 Eigenvalues --- 0.03208 0.03208 0.03255 0.03451 0.04126 Eigenvalues --- 0.04686 0.05421 0.05467 0.09218 0.09227 Eigenvalues --- 0.12548 0.12760 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20059 0.21963 Eigenvalues --- 0.22000 0.22377 0.28111 0.31573 0.31878 Eigenvalues --- 0.35205 0.35361 0.35420 0.35468 0.36365 Eigenvalues --- 0.36383 0.36669 0.36671 0.36813 0.36815 Eigenvalues --- 0.63085 0.63144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.16839169D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88796 0.14398 0.01719 -0.10580 0.05667 Iteration 1 RMS(Cart)= 0.00203858 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 4.51D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R2 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R3 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R4 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R5 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 R6 2.93094 -0.00007 -0.00016 -0.00014 -0.00030 2.93064 R7 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R8 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R9 2.03489 0.00001 -0.00001 0.00003 0.00002 2.03491 R10 2.48628 -0.00003 0.00001 -0.00005 -0.00004 2.48624 R11 2.85018 0.00002 -0.00006 0.00012 0.00007 2.85025 R12 2.02822 0.00000 -0.00001 0.00000 -0.00001 2.02821 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R14 2.05408 -0.00002 0.00003 -0.00006 -0.00003 2.05405 R15 2.05021 0.00002 0.00001 0.00003 0.00005 2.05026 A1 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A2 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A3 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A4 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A5 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A6 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A7 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 A8 1.89197 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A9 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A10 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A11 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A12 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A13 2.08916 0.00001 0.00001 0.00006 0.00007 2.08923 A14 2.01275 -0.00001 0.00009 -0.00011 -0.00003 2.01273 A15 2.18127 -0.00001 -0.00010 0.00005 -0.00005 2.18122 A16 2.12652 -0.00001 0.00000 -0.00005 -0.00004 2.12648 A17 2.12686 0.00001 0.00000 0.00004 0.00003 2.12690 A18 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A19 1.95544 0.00001 0.00013 -0.00009 0.00004 1.95549 A20 1.89197 -0.00002 -0.00020 -0.00003 -0.00023 1.89173 A21 1.91193 0.00000 -0.00001 0.00009 0.00009 1.91201 A22 1.90762 0.00000 0.00002 -0.00011 -0.00009 1.90753 A23 1.91949 0.00000 0.00001 0.00009 0.00010 1.91959 A24 1.87546 0.00001 0.00003 0.00005 0.00008 1.87555 D1 1.11618 -0.00001 0.00177 -0.00009 0.00168 1.11786 D2 -3.11202 0.00001 0.00183 -0.00004 0.00179 -3.11023 D3 -0.98120 0.00001 0.00192 0.00008 0.00200 -0.97920 D4 -2.02461 -0.00001 0.00167 -0.00004 0.00163 -2.02298 D5 0.03037 0.00000 0.00174 0.00001 0.00174 0.03212 D6 2.16119 0.00001 0.00182 0.00013 0.00195 2.16315 D7 -0.00175 -0.00001 -0.00026 0.00003 -0.00022 -0.00198 D8 3.13666 0.00000 -0.00020 0.00022 0.00002 3.13668 D9 3.13900 0.00000 -0.00015 -0.00002 -0.00017 3.13883 D10 -0.00577 0.00001 -0.00009 0.00017 0.00007 -0.00569 D11 -1.12141 -0.00001 0.00122 0.00017 0.00138 -1.12003 D12 3.05529 0.00000 0.00124 0.00038 0.00162 3.05691 D13 1.01372 0.00000 0.00131 0.00029 0.00160 1.01532 D14 3.05529 0.00000 0.00124 0.00038 0.00162 3.05691 D15 0.94881 0.00001 0.00126 0.00060 0.00186 0.95067 D16 -1.09276 0.00001 0.00134 0.00050 0.00184 -1.09092 D17 1.01372 0.00000 0.00131 0.00029 0.00160 1.01532 D18 -1.09276 0.00001 0.00134 0.00050 0.00184 -1.09092 D19 -3.13434 0.00001 0.00141 0.00041 0.00182 -3.13252 D20 -0.00175 -0.00001 -0.00026 0.00003 -0.00022 -0.00198 D21 3.13666 0.00000 -0.00020 0.00022 0.00002 3.13668 D22 3.13900 0.00000 -0.00015 -0.00002 -0.00017 3.13883 D23 -0.00577 0.00001 -0.00009 0.00017 0.00007 -0.00569 D24 -0.98120 0.00001 0.00192 0.00008 0.00200 -0.97920 D25 1.11618 -0.00001 0.00177 -0.00009 0.00168 1.11786 D26 -3.11202 0.00001 0.00183 -0.00004 0.00179 -3.11023 D27 2.16119 0.00001 0.00182 0.00013 0.00195 2.16315 D28 -2.02461 -0.00001 0.00167 -0.00004 0.00163 -2.02298 D29 0.03037 0.00000 0.00174 0.00001 0.00174 0.03212 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005851 0.001800 NO RMS Displacement 0.002038 0.001200 NO Predicted change in Energy=-1.008768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730419 0.190824 0.025921 2 1 0 -0.702097 0.295914 -1.045391 3 6 0 -1.511584 -0.993669 0.537470 4 1 0 -1.030987 -1.910780 0.206699 5 1 0 -1.510010 -0.998309 1.622408 6 6 0 -0.106350 1.066810 0.783645 7 1 0 0.438049 1.891553 0.364880 8 1 0 -0.115592 0.997800 1.855978 9 6 0 -3.754910 0.190831 0.532174 10 1 0 -3.783231 0.295921 1.603486 11 6 0 -4.378974 1.066820 -0.225551 12 1 0 -4.923369 1.891567 0.193214 13 1 0 -4.369733 0.997810 -1.297884 14 6 0 -2.973751 -0.993666 0.020625 15 1 0 -3.454353 -1.910773 0.351395 16 1 0 -2.975324 -0.998306 -1.064313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508286 2.196302 0.000000 4 H 2.130671 2.558397 1.086956 0.000000 5 H 2.137889 3.073254 1.084949 1.751084 0.000000 6 C 1.315659 2.072335 2.506164 3.170782 2.634103 7 H 2.091098 2.415547 3.486454 4.079316 3.705080 8 H 2.092447 3.042134 2.766443 3.466685 2.446101 9 C 3.066568 3.437938 2.536845 3.455786 2.764460 10 H 3.437938 4.063242 2.821314 3.794126 2.615898 11 C 3.760660 3.845239 3.612443 4.501329 3.988817 12 H 4.527841 4.679678 4.481448 5.441384 4.695210 13 H 3.955792 3.742721 3.937453 4.676633 4.548693 14 C 2.536845 2.821314 1.550827 2.156399 2.169854 15 H 3.455786 3.794126 2.156399 2.427682 2.495702 16 H 2.764460 2.615898 2.169854 2.495702 3.060329 6 7 8 9 10 6 C 0.000000 7 H 1.073283 0.000000 8 H 1.074591 1.824469 0.000000 9 C 3.760660 4.527841 3.955792 0.000000 10 H 3.845239 4.679678 3.742721 1.076827 0.000000 11 C 4.390193 4.922653 4.744888 1.315659 2.072335 12 H 4.922653 5.364166 5.165107 2.091098 2.415547 13 H 4.744888 5.165107 5.295712 2.092447 3.042134 14 C 3.612443 4.481448 3.937453 1.508286 2.196302 15 H 4.501329 5.441384 4.676633 2.130671 2.558397 16 H 3.988817 4.695210 4.548693 2.137889 3.073254 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074591 1.824469 0.000000 14 C 2.506164 3.486454 2.766443 0.000000 15 H 3.170782 4.079316 3.466685 1.086956 0.000000 16 H 2.634103 3.705080 2.446101 1.084949 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 1.511644 -0.109956 2 1 0 1.328072 1.537435 -0.215046 3 6 0 -0.256696 0.731692 1.074539 4 1 0 0.075209 1.211509 1.991648 5 1 0 -1.341627 0.735827 1.079179 6 6 0 -0.499553 2.137498 -0.985943 7 1 0 -0.079504 2.680904 -1.810688 8 1 0 -1.571905 2.130788 -0.916934 9 6 0 -0.256696 -1.511644 -0.109956 10 1 0 -1.328072 -1.537435 -0.215046 11 6 0 0.499553 -2.137498 -0.985943 12 1 0 0.079504 -2.680904 -1.810688 13 1 0 1.571905 -2.130788 -0.916934 14 6 0 0.256696 -0.731692 1.074539 15 1 0 -0.075209 -1.211509 1.991648 16 1 0 1.341627 -0.735827 1.079179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449187 2.1864931 1.7838572 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7374767330 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Computation lab Yr 3\Optimising the chair and boarts part f-g\OPTIMISING_IRC_GEOMETRY43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691667021 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 0.000011617 0.000011743 0.000004642 2 1 -0.000003658 -0.000004228 0.000000479 3 6 -0.000009821 -0.000009194 -0.000005024 4 1 0.000003859 -0.000000705 -0.000000572 5 1 0.000000804 0.000002727 -0.000004148 6 6 0.000003876 -0.000004241 0.000000031 7 1 -0.000000777 0.000002299 0.000000112 8 1 -0.000001919 0.000001600 -0.000000795 9 6 -0.000011617 0.000011743 -0.000004642 10 1 0.000003658 -0.000004228 -0.000000479 11 6 -0.000003876 -0.000004241 -0.000000031 12 1 0.000000777 0.000002299 -0.000000112 13 1 0.000001919 0.000001600 0.000000795 14 6 0.000009821 -0.000009194 0.000005024 15 1 -0.000003859 -0.000000705 0.000000572 16 1 -0.000000804 0.000002727 0.000004148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011743 RMS 0.000005078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008850 RMS 0.000003085 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 1 2 3 4 5 6 DE= -8.52D-08 DEPred=-1.01D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 8.09D-03 DXMaxT set to 5.11D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00151 0.00327 0.00663 0.01730 0.01858 Eigenvalues --- 0.03208 0.03208 0.03260 0.03457 0.04126 Eigenvalues --- 0.04974 0.05421 0.05438 0.09227 0.09352 Eigenvalues --- 0.12560 0.12760 0.15752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.20084 0.21963 Eigenvalues --- 0.22000 0.22511 0.28146 0.31573 0.31998 Eigenvalues --- 0.35205 0.35357 0.35420 0.35733 0.36365 Eigenvalues --- 0.36417 0.36669 0.36687 0.36813 0.36843 Eigenvalues --- 0.63085 0.63178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42656481D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93180 0.07734 -0.01499 0.00775 -0.00190 Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.36D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R3 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R4 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R5 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R6 2.93064 0.00000 0.00001 -0.00001 0.00000 2.93064 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R11 2.85025 0.00001 0.00000 0.00003 0.00003 2.85027 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R15 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 A1 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A2 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A3 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A4 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A5 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A6 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A7 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 A8 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A9 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A10 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A11 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.08923 0.00000 0.00000 0.00003 0.00003 2.08926 A14 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 A15 2.18122 0.00000 0.00000 0.00001 0.00002 2.18124 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95549 0.00001 0.00001 0.00002 0.00003 1.95552 A20 1.89173 0.00000 0.00001 0.00001 0.00002 1.89175 A21 1.91201 0.00000 -0.00001 0.00000 -0.00001 1.91201 A22 1.90753 0.00000 0.00001 -0.00003 -0.00002 1.90751 A23 1.91959 0.00000 -0.00002 -0.00002 -0.00003 1.91956 A24 1.87555 0.00000 0.00000 0.00001 0.00001 1.87555 D1 1.11786 0.00000 0.00001 0.00004 0.00005 1.11792 D2 -3.11023 0.00000 0.00000 0.00003 0.00003 -3.11020 D3 -0.97920 0.00000 -0.00002 0.00004 0.00002 -0.97918 D4 -2.02298 0.00000 0.00002 0.00000 0.00002 -2.02295 D5 0.03212 0.00000 0.00001 -0.00002 0.00000 0.03211 D6 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 D7 -0.00198 0.00000 0.00003 -0.00001 0.00002 -0.00196 D8 3.13668 0.00000 -0.00002 -0.00005 -0.00007 3.13662 D9 3.13883 0.00000 0.00002 0.00004 0.00005 3.13888 D10 -0.00569 0.00000 -0.00004 0.00000 -0.00004 -0.00573 D11 -1.12003 0.00000 0.00013 -0.00008 0.00005 -1.11998 D12 3.05691 0.00000 0.00010 -0.00006 0.00004 3.05695 D13 1.01532 0.00000 0.00011 -0.00008 0.00003 1.01535 D14 3.05691 0.00000 0.00010 -0.00006 0.00004 3.05695 D15 0.95067 0.00000 0.00008 -0.00004 0.00003 0.95070 D16 -1.09092 0.00000 0.00008 -0.00006 0.00002 -1.09091 D17 1.01532 0.00000 0.00011 -0.00008 0.00003 1.01535 D18 -1.09092 0.00000 0.00008 -0.00006 0.00002 -1.09091 D19 -3.13252 0.00000 0.00008 -0.00008 0.00000 -3.13251 D20 -0.00198 0.00000 0.00003 -0.00001 0.00002 -0.00196 D21 3.13668 0.00000 -0.00002 -0.00005 -0.00007 3.13662 D22 3.13883 0.00000 0.00002 0.00004 0.00005 3.13888 D23 -0.00569 0.00000 -0.00004 0.00000 -0.00004 -0.00573 D24 -0.97920 0.00000 -0.00002 0.00004 0.00002 -0.97918 D25 1.11786 0.00000 0.00001 0.00004 0.00005 1.11792 D26 -3.11023 0.00000 0.00000 0.00003 0.00003 -3.11020 D27 2.16315 0.00000 -0.00001 0.00000 -0.00001 2.16314 D28 -2.02298 0.00000 0.00002 0.00000 0.00002 -2.02295 D29 0.03212 0.00000 0.00001 -0.00002 0.00000 0.03211 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.866080D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3208 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7043 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9749 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2934 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9843 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0412 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.461 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3884 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5503 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8381 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7043 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3208 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9749 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8381 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0412 -DE/DX = 0.0 ! ! A20 A(3,14,15) 108.3884 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.5503 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2934 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9843 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.461 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0489 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.203 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -56.1039 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.908 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8401 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 123.9391 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.1133 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7187 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.8419 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3261 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) -64.173 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 175.1481 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 58.1735 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) 175.1481 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 54.4693 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -62.5054 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) 58.1735 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -62.5054 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -179.48 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1133 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7187 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8419 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3261 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) -56.1039 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 64.0489 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -178.203 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) 123.9391 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -115.908 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 1.8401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730419 0.190824 0.025921 2 1 0 -0.702097 0.295914 -1.045391 3 6 0 -1.511584 -0.993669 0.537470 4 1 0 -1.030987 -1.910780 0.206699 5 1 0 -1.510010 -0.998309 1.622408 6 6 0 -0.106350 1.066810 0.783645 7 1 0 0.438049 1.891553 0.364880 8 1 0 -0.115592 0.997800 1.855978 9 6 0 -3.754910 0.190831 0.532174 10 1 0 -3.783231 0.295921 1.603486 11 6 0 -4.378974 1.066820 -0.225551 12 1 0 -4.923369 1.891567 0.193214 13 1 0 -4.369733 0.997810 -1.297884 14 6 0 -2.973751 -0.993666 0.020625 15 1 0 -3.454353 -1.910773 0.351395 16 1 0 -2.975324 -0.998306 -1.064313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508286 2.196302 0.000000 4 H 2.130671 2.558397 1.086956 0.000000 5 H 2.137889 3.073254 1.084949 1.751084 0.000000 6 C 1.315659 2.072335 2.506164 3.170782 2.634103 7 H 2.091098 2.415547 3.486454 4.079316 3.705080 8 H 2.092447 3.042134 2.766443 3.466685 2.446101 9 C 3.066568 3.437938 2.536845 3.455786 2.764460 10 H 3.437938 4.063242 2.821314 3.794126 2.615898 11 C 3.760660 3.845239 3.612443 4.501329 3.988817 12 H 4.527841 4.679678 4.481448 5.441384 4.695210 13 H 3.955792 3.742721 3.937453 4.676633 4.548693 14 C 2.536845 2.821314 1.550827 2.156399 2.169854 15 H 3.455786 3.794126 2.156399 2.427682 2.495702 16 H 2.764460 2.615898 2.169854 2.495702 3.060329 6 7 8 9 10 6 C 0.000000 7 H 1.073283 0.000000 8 H 1.074591 1.824469 0.000000 9 C 3.760660 4.527841 3.955792 0.000000 10 H 3.845239 4.679678 3.742721 1.076827 0.000000 11 C 4.390193 4.922653 4.744888 1.315659 2.072335 12 H 4.922653 5.364166 5.165107 2.091098 2.415547 13 H 4.744888 5.165107 5.295712 2.092447 3.042134 14 C 3.612443 4.481448 3.937453 1.508286 2.196302 15 H 4.501329 5.441384 4.676633 2.130671 2.558397 16 H 3.988817 4.695210 4.548693 2.137889 3.073254 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074591 1.824469 0.000000 14 C 2.506164 3.486454 2.766443 0.000000 15 H 3.170782 4.079316 3.466685 1.086956 0.000000 16 H 2.634103 3.705080 2.446101 1.084949 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256696 1.511644 -0.109956 2 1 0 1.328072 1.537435 -0.215046 3 6 0 -0.256696 0.731692 1.074539 4 1 0 0.075209 1.211509 1.991648 5 1 0 -1.341627 0.735827 1.079179 6 6 0 -0.499553 2.137498 -0.985943 7 1 0 -0.079504 2.680904 -1.810688 8 1 0 -1.571905 2.130788 -0.916934 9 6 0 -0.256696 -1.511644 -0.109956 10 1 0 -1.328072 -1.537435 -0.215046 11 6 0 0.499553 -2.137498 -0.985943 12 1 0 0.079504 -2.680904 -1.810688 13 1 0 1.571905 -2.130788 -0.916934 14 6 0 0.256696 -0.731692 1.074539 15 1 0 -0.075209 -1.211509 1.991648 16 1 0 1.341627 -0.735827 1.079179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449187 2.1864931 1.7838572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97846 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266751 0.398153 0.267073 -0.048816 -0.050526 0.549008 2 H 0.398153 0.461016 -0.041259 -0.000154 0.002267 -0.040206 3 C 0.267073 -0.041259 5.458648 0.387701 0.391224 -0.078351 4 H -0.048816 -0.000154 0.387701 0.503813 -0.023224 0.000533 5 H -0.050526 0.002267 0.391224 -0.023224 0.501003 0.001954 6 C 0.549008 -0.040206 -0.078351 0.000533 0.001954 5.187660 7 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 8 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 9 C 0.001764 0.000186 -0.090304 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000405 -0.000024 0.001946 0.000060 11 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090304 -0.000405 0.248422 -0.045027 -0.041198 0.000848 15 H 0.003923 -0.000024 -0.045027 -0.001409 -0.001294 -0.000049 16 H -0.001258 0.001946 -0.041198 -0.001294 0.002908 0.000080 7 8 9 10 11 12 1 C -0.051146 -0.055068 0.001764 0.000186 0.000696 0.000006 2 H -0.002165 0.002328 0.000186 0.000019 0.000060 0.000001 3 C 0.002631 -0.001964 -0.090304 -0.000405 0.000848 -0.000071 4 H -0.000064 0.000080 0.003923 -0.000024 -0.000049 0.000001 5 H 0.000056 0.002358 -0.001258 0.001946 0.000080 0.000001 6 C 0.396374 0.399978 0.000696 0.000060 -0.000064 0.000004 7 H 0.467188 -0.021818 0.000006 0.000001 0.000004 0.000000 8 H -0.021818 0.472003 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266751 0.398153 0.549008 -0.051146 10 H 0.000001 0.000028 0.398153 0.461016 -0.040206 -0.002165 11 C 0.000004 0.000000 0.549008 -0.040206 5.187660 0.396374 12 H 0.000000 0.000000 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000000 -0.055068 0.002328 0.399978 -0.021818 14 C -0.000071 0.000001 0.267073 -0.041259 -0.078351 0.002631 15 H 0.000001 0.000000 -0.048816 -0.000154 0.000533 -0.000064 16 H 0.000001 0.000004 -0.050526 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090304 0.003923 -0.001258 2 H 0.000028 -0.000405 -0.000024 0.001946 3 C 0.000001 0.248422 -0.045027 -0.041198 4 H 0.000000 -0.045027 -0.001409 -0.001294 5 H 0.000004 -0.041198 -0.001294 0.002908 6 C 0.000000 0.000848 -0.000049 0.000080 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.055068 0.267073 -0.048816 -0.050526 10 H 0.002328 -0.041259 -0.000154 0.002267 11 C 0.399978 -0.078351 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472003 -0.001964 0.000080 0.002358 14 C -0.001964 5.458648 0.387701 0.391224 15 H 0.000080 0.387701 0.503813 -0.023224 16 H 0.002358 0.391224 -0.023224 0.501003 Mulliken charges: 1 1 C -0.190467 2 H 0.218209 3 C -0.457970 4 H 0.224010 5 H 0.213698 6 C -0.418525 7 H 0.209003 8 H 0.202042 9 C -0.190467 10 H 0.218209 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224010 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027742 3 C -0.020262 6 C -0.007480 9 C 0.027742 11 C -0.007480 14 C -0.020262 Electronic spatial extent (au): = 735.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.8000 ZZ= -38.3911 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9690 ZZ= 0.4399 XY= 0.1590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1574 XYZ= 0.7344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9650 YYYY= -702.8654 ZZZZ= -250.2864 XXXY= 34.7288 XXXZ= 0.0000 YYYX= 40.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1834 XXZZ= -62.3051 YYZZ= -134.0330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5281 N-N= 2.187374767330D+02 E-N=-9.757260307001D+02 KE= 2.312793362855D+02 Symmetry A KE= 1.166988643494D+02 Symmetry B KE= 1.145804719361D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C6H10|NK2413|25-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.7304188171,0.190823802,0.0259209393|H,-0.7020974 308,0.2959135118,-1.0453914255|C,-1.5115835916,-0.9936693977,0.5374702 288|H,-1.0309865709,-1.9107795165,0.2066994555|H,-1.5100103607,-0.9983 092182,1.6224078903|C,-0.1063499619,1.0668095249,0.783645318|H,0.43804 90237,1.8915532755,0.3648804195|H,-0.1155917769,0.9977999488,1.8559784 06|C,-3.7549098804,0.1908314009,0.5321737682|H,-3.7832307401,0.2959213 416,1.6034861243|C,-4.378974346,1.0668201881,-0.2255506832|H,-4.923369 1988,1.8915667015,0.1932141467|H,-4.3697328768,0.9978104765,-1.2978837 655|C,-2.9737510414,-0.9936657557,0.0206245771|H,-3.4543526577,-1.9107 734387,0.3513954266|H,-2.9753242956,-0.9983056584,-1.064313084||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=1.749e-009|RMSF=5.078 e-006|Dipole=-0.0000004,-0.1497131,0.|Quadrupole=-2.2068045,0.3270551, 1.8797494,0.0000063,-0.1278667,0.0000004|PG=C02 [X(C6H10)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 15:02:00 2016.