Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3956. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.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; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.63006 4.05382 -4.04521 H 4.21116 4.94389 -3.92279 H 4.04635 3.10309 -3.78497 C 2.36681 4.13063 -4.52986 H 1.78571 3.24056 -4.65227 C 1.76767 5.49897 -4.90441 H 2.47652 6.27035 -4.6867 H 1.53509 5.51268 -5.94873 C 0.48304 5.73734 -4.08923 H 0.71561 5.72363 -3.0449 H -0.22581 4.96596 -4.30694 C -0.11611 7.10568 -4.46378 C -0.30462 8.04745 -3.5077 H -0.72092 8.99817 -3.76794 H -0.38356 7.31282 -5.4789 H -0.03717 7.8403 -2.49258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,15) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -1.81 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 118.19 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -121.81 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 178.19 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -61.81 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 58.19 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -121.81 estimate D2E/DX2 ! ! D21 D(6,9,12,15) 58.19 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -1.81 estimate D2E/DX2 ! ! D23 D(10,9,12,15) 178.19 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 118.19 estimate D2E/DX2 ! ! D25 D(11,9,12,15) -61.81 estimate D2E/DX2 ! ! D26 D(9,12,13,14) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(15,12,13,14) 0.0002 estimate D2E/DX2 ! ! D29 D(15,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.630057 4.053817 -4.045210 2 1 0 4.211162 4.943891 -3.922793 3 1 0 4.046347 3.103092 -3.784971 4 6 0 2.366814 4.130635 -4.529856 5 1 0 1.785708 3.240561 -4.652272 6 6 0 1.767667 5.498968 -4.904405 7 1 0 2.476518 6.270354 -4.686703 8 1 0 1.535093 5.512684 -5.948733 9 6 0 0.483039 5.737342 -4.089232 10 1 0 0.715613 5.723626 -3.044904 11 1 0 -0.225812 4.965956 -4.306935 12 6 0 -0.116108 7.105675 -4.463781 13 6 0 -0.304622 8.047446 -3.507697 14 1 0 -0.720915 8.998171 -3.767935 15 1 0 -0.383556 7.312824 -5.478898 16 1 0 -0.037172 7.840299 -2.492581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.579767 2.313450 3.648154 2.148263 3.107740 8 H 3.184427 3.404307 4.098098 2.148263 2.627959 9 C 3.569302 3.815255 4.441736 2.514809 2.871912 10 H 3.504690 3.687484 4.302172 2.732978 3.145528 11 H 3.970923 4.453627 4.689782 2.732978 2.672539 12 C 4.850030 4.867365 5.814421 3.875582 4.311791 13 C 5.632024 5.495149 6.591999 4.850030 5.365229 14 H 6.592000 6.386435 7.581493 5.814422 6.341552 15 H 5.365229 5.398587 6.341552 4.311791 4.687467 16 H 5.495149 5.336949 6.386433 4.867365 5.398587 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.569302 3.504690 3.970923 2.509019 2.579767 14 H 4.441737 4.302174 4.689783 3.490808 3.648154 15 H 2.871912 3.145528 2.672539 2.272510 3.107740 16 H 3.815254 3.687483 4.453627 2.691159 2.313450 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.184427 1.355200 0.000000 14 H 4.098097 2.105120 1.070000 0.000000 15 H 2.627959 1.070000 2.105120 2.425200 0.000000 16 H 3.404307 2.105120 1.070000 1.853294 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815498 0.650451 -0.053805 2 1 0 2.565607 1.437917 -0.733770 3 1 0 3.765235 0.650451 0.439043 4 6 0 1.929113 -0.346907 0.183187 5 1 0 2.179003 -1.134372 0.863153 6 6 0 0.562201 -0.346907 -0.526146 7 1 0 0.477953 0.526744 -1.138139 8 1 0 0.477953 -1.220559 -1.138139 9 6 0 -0.562201 -0.346907 0.526146 10 1 0 -0.477953 0.526744 1.138139 11 1 0 -0.477953 -1.220558 1.138139 12 6 0 -1.929113 -0.346907 -0.183187 13 6 0 -2.815498 0.650451 0.053805 14 1 0 -3.765236 0.650449 -0.439041 15 1 0 -2.179003 -1.134373 -0.863152 16 1 0 -2.565607 1.437918 0.733768 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8035122 1.4227974 1.3785867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2385487554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Keep R1 ints in memory in canonical form, NReq=4722517. 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) = -231.684218152 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17786 -11.17765 -11.16594 -11.16574 -11.16052 Alpha occ. eigenvalues -- -11.16051 -1.09392 -1.04179 -0.97019 -0.85799 Alpha occ. eigenvalues -- -0.76631 -0.75684 -0.65897 -0.63177 -0.60003 Alpha occ. eigenvalues -- -0.58718 -0.55050 -0.51184 -0.51084 -0.49616 Alpha occ. eigenvalues -- -0.45949 -0.36302 -0.34430 Alpha virt. eigenvalues -- 0.17757 0.18790 0.28485 0.29766 0.30219 Alpha virt. eigenvalues -- 0.30755 0.33056 0.35884 0.36888 0.37164 Alpha virt. eigenvalues -- 0.38932 0.39047 0.44089 0.49484 0.51471 Alpha virt. eigenvalues -- 0.58144 0.58609 0.87354 0.90283 0.95215 Alpha virt. eigenvalues -- 0.96455 0.97237 0.99307 0.99417 1.02508 Alpha virt. eigenvalues -- 1.07796 1.09828 1.10238 1.10518 1.12631 Alpha virt. eigenvalues -- 1.16440 1.19533 1.29502 1.32533 1.35351 Alpha virt. eigenvalues -- 1.37862 1.39236 1.39366 1.41040 1.41608 Alpha virt. eigenvalues -- 1.46056 1.46819 1.62077 1.65569 1.70162 Alpha virt. eigenvalues -- 1.75350 1.78964 1.99773 2.12127 2.21615 Alpha virt. eigenvalues -- 2.51513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211750 0.399625 0.393457 0.536952 -0.038503 -0.084071 2 H 0.399625 0.461769 -0.018871 -0.053516 0.001984 -0.001922 3 H 0.393457 -0.018871 0.465794 -0.051600 -0.001252 0.002718 4 C 0.536952 -0.053516 -0.051600 5.283059 0.396696 0.281328 5 H -0.038503 0.001984 -0.001252 0.396696 0.447277 -0.031900 6 C -0.084071 -0.001922 0.002718 0.281328 -0.031900 5.462950 7 H 0.001035 0.002105 0.000096 -0.044733 0.001660 0.390919 8 H 0.000706 0.000097 -0.000063 -0.046526 0.000117 0.384615 9 C 0.001611 0.000075 -0.000078 -0.086509 -0.000339 0.225530 10 H 0.000793 0.000043 -0.000008 0.000577 0.000239 -0.044147 11 H 0.000120 0.000001 0.000001 -0.000230 0.001299 -0.049699 12 C -0.000060 -0.000004 0.000001 0.004903 -0.000042 -0.086509 13 C 0.000001 0.000000 0.000000 -0.000060 0.000000 0.001611 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 15 H 0.000000 0.000000 0.000000 -0.000042 0.000001 -0.000339 16 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000075 7 8 9 10 11 12 1 C 0.001035 0.000706 0.001611 0.000793 0.000120 -0.000060 2 H 0.002105 0.000097 0.000075 0.000043 0.000001 -0.000004 3 H 0.000096 -0.000063 -0.000078 -0.000008 0.000001 0.000001 4 C -0.044733 -0.046526 -0.086509 0.000577 -0.000230 0.004903 5 H 0.001660 0.000117 -0.000339 0.000239 0.001299 -0.000042 6 C 0.390919 0.384615 0.225530 -0.044147 -0.049699 -0.086509 7 H 0.479915 -0.021619 -0.044147 -0.000930 0.003191 0.000577 8 H -0.021619 0.506389 -0.049699 0.003191 -0.001142 -0.000230 9 C -0.044147 -0.049699 5.462950 0.390919 0.384615 0.281328 10 H -0.000930 0.003191 0.390919 0.479915 -0.021619 -0.044733 11 H 0.003191 -0.001142 0.384615 -0.021619 0.506388 -0.046526 12 C 0.000577 -0.000230 0.281328 -0.044733 -0.046526 5.283059 13 C 0.000793 0.000120 -0.084071 0.001035 0.000706 0.536952 14 H -0.000008 0.000001 0.002718 0.000096 -0.000063 -0.051600 15 H 0.000239 0.001299 -0.031900 0.001660 0.000117 0.396696 16 H 0.000043 0.000001 -0.001922 0.002105 0.000097 -0.053516 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000060 0.000001 -0.000042 -0.000004 5 H 0.000000 0.000000 0.000001 0.000000 6 C 0.001611 -0.000078 -0.000339 0.000075 7 H 0.000793 -0.000008 0.000239 0.000043 8 H 0.000120 0.000001 0.001299 0.000001 9 C -0.084071 0.002718 -0.031900 -0.001922 10 H 0.001035 0.000096 0.001660 0.002105 11 H 0.000706 -0.000063 0.000117 0.000097 12 C 0.536952 -0.051600 0.396696 -0.053516 13 C 5.211750 0.393457 -0.038503 0.399625 14 H 0.393457 0.465794 -0.001252 -0.018871 15 H -0.038503 -0.001252 0.447277 0.001984 16 H 0.399625 -0.018871 0.001984 0.461769 Mulliken charges: 1 1 C -0.423416 2 H 0.208614 3 H 0.209805 4 C -0.220296 5 H 0.222764 6 C -0.451081 7 H 0.230865 8 H 0.222744 9 C -0.451081 10 H 0.230865 11 H 0.222744 12 C -0.220296 13 C -0.423416 14 H 0.209805 15 H 0.222764 16 H 0.208614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004997 4 C 0.002468 6 C 0.002528 9 C 0.002528 12 C 0.002468 13 C -0.004997 Electronic spatial extent (au): = 895.9075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2532 Z= 0.0000 Tot= 0.2532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6918 YY= -37.7116 ZZ= -39.9304 XY= 0.0000 XZ= 2.0190 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5805 YY= 1.3997 ZZ= -0.8192 XY= 0.0000 XZ= 2.0190 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8763 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.7534 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7989 YYZ= 0.0000 XYZ= -6.2460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -993.5309 YYYY= -125.0618 ZZZZ= -97.2855 XXXY= 0.0001 XXXZ= 42.7826 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6133 ZZZY= 0.0000 XXYY= -188.8428 XXZZ= -194.5089 YYZZ= -33.3220 XXYZ= 0.0000 YYXZ= -2.2946 ZZXY= 0.0000 N-N= 2.122385487554D+02 E-N=-9.625432137148D+02 KE= 2.311164258793D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050882055 -0.004460513 -0.017787114 2 1 0.004696201 -0.001126552 0.001625367 3 1 0.005282036 0.000489219 0.002348569 4 6 0.052774467 0.021003364 0.012401537 5 1 -0.004956974 -0.000196348 -0.001925601 6 6 -0.003179614 -0.032032725 0.013842094 7 1 0.006076631 0.005983342 0.000127978 8 1 -0.002089343 0.001779829 -0.011253372 9 6 -0.002860577 0.027171458 -0.021939453 10 1 0.000346754 -0.000813735 0.008482914 11 1 -0.007050622 -0.009135743 -0.000999214 12 6 -0.002668157 0.019322708 0.054768553 13 6 0.005412520 -0.032133790 -0.043166931 14 1 -0.000158723 0.003634023 0.004519275 15 1 0.000488509 -0.003399894 -0.004064493 16 1 -0.001231053 0.003915357 0.003019890 ------------------------------------------------------------------- Cartesian Forces: Max 0.054768553 RMS 0.018060090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042779207 RMS 0.009048751 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43817646D-02 EMin= 2.36824114D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04714558 RMS(Int)= 0.00164415 Iteration 2 RMS(Cart)= 0.00229070 RMS(Int)= 0.00010108 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00010105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00180 0.00000 0.00465 0.00465 2.02666 R2 2.02201 0.00219 0.00000 0.00567 0.00567 2.02767 R3 2.56096 -0.04278 0.00000 -0.07726 -0.07726 2.48369 R4 2.02201 0.00308 0.00000 0.00795 0.00795 2.02996 R5 2.91018 -0.01208 0.00000 -0.04032 -0.04032 2.86985 R6 2.02201 0.00837 0.00000 0.02163 0.02163 2.04364 R7 2.02201 0.01146 0.00000 0.02964 0.02964 2.05164 R8 2.91018 0.00809 0.00000 0.02702 0.02702 2.93720 R9 2.02201 0.00837 0.00000 0.02163 0.02163 2.04364 R10 2.02201 0.01146 0.00000 0.02964 0.02964 2.05164 R11 2.91018 -0.01208 0.00000 -0.04032 -0.04032 2.86985 R12 2.56096 -0.04278 0.00000 -0.07726 -0.07726 2.48369 R13 2.02201 0.00308 0.00000 0.00795 0.00795 2.02996 R14 2.02201 0.00219 0.00000 0.00567 0.00567 2.02767 R15 2.02201 0.00180 0.00000 0.00465 0.00465 2.02666 A1 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05528 A2 2.09440 0.00281 0.00000 0.01609 0.01609 2.11049 A3 2.09440 0.00401 0.00000 0.02302 0.02301 2.11741 A4 2.09440 -0.00322 0.00000 -0.00730 -0.00736 2.08703 A5 2.09440 0.01522 0.00000 0.06495 0.06489 2.15929 A6 2.09440 -0.01200 0.00000 -0.05765 -0.05770 2.03669 A7 1.91063 -0.00279 0.00000 -0.01138 -0.01149 1.89915 A8 1.91063 -0.00171 0.00000 -0.00073 -0.00090 1.90974 A9 1.91063 0.00813 0.00000 0.04011 0.03997 1.95060 A10 1.91063 0.00016 0.00000 -0.01711 -0.01724 1.89340 A11 1.91063 -0.00154 0.00000 -0.00411 -0.00414 1.90649 A12 1.91063 -0.00224 0.00000 -0.00678 -0.00701 1.90363 A13 1.91063 -0.00154 0.00000 -0.00411 -0.00414 1.90649 A14 1.91063 -0.00224 0.00000 -0.00678 -0.00701 1.90363 A15 1.91063 0.00813 0.00000 0.04011 0.03997 1.95060 A16 1.91063 0.00016 0.00000 -0.01711 -0.01724 1.89340 A17 1.91063 -0.00279 0.00000 -0.01138 -0.01149 1.89915 A18 1.91063 -0.00171 0.00000 -0.00073 -0.00090 1.90974 A19 2.09440 0.01522 0.00000 0.06495 0.06489 2.15929 A20 2.09440 -0.01200 0.00000 -0.05765 -0.05770 2.03669 A21 2.09440 -0.00322 0.00000 -0.00730 -0.00736 2.08703 A22 2.09440 0.00401 0.00000 0.02302 0.02301 2.11741 A23 2.09440 0.00281 0.00000 0.01609 0.01609 2.11049 A24 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05528 D1 -3.14159 0.00005 0.00000 0.00496 0.00513 -3.13647 D2 0.00000 -0.00049 0.00000 -0.01555 -0.01572 -0.01572 D3 0.00000 -0.00006 0.00000 0.00214 0.00231 0.00231 D4 3.14159 -0.00061 0.00000 -0.01837 -0.01854 3.12306 D5 -0.03159 0.00190 0.00000 0.04251 0.04235 0.01076 D6 2.06280 -0.00067 0.00000 0.01414 0.01399 2.07679 D7 -2.12599 0.00052 0.00000 0.02995 0.02993 -2.09606 D8 3.11000 0.00135 0.00000 0.02199 0.02206 3.13206 D9 -1.07879 -0.00121 0.00000 -0.00637 -0.00630 -1.08509 D10 1.01561 -0.00002 0.00000 0.00944 0.00964 1.02525 D11 1.04720 -0.00117 0.00000 -0.01287 -0.01286 1.03434 D12 -1.04720 0.00096 0.00000 0.01476 0.01477 -1.03243 D13 3.14159 -0.00055 0.00000 -0.00476 -0.00472 3.13687 D14 -1.04720 -0.00178 0.00000 -0.02098 -0.02100 -1.06820 D15 3.14159 0.00035 0.00000 0.00665 0.00663 -3.13496 D16 1.04720 -0.00117 0.00000 -0.01287 -0.01286 1.03434 D17 3.14159 0.00035 0.00000 0.00665 0.00663 -3.13496 D18 1.04720 0.00247 0.00000 0.03427 0.03426 1.08145 D19 -1.04720 0.00096 0.00000 0.01476 0.01477 -1.03243 D20 -2.12599 0.00052 0.00000 0.02995 0.02993 -2.09606 D21 1.01561 -0.00002 0.00000 0.00943 0.00964 1.02525 D22 -0.03159 0.00190 0.00000 0.04251 0.04235 0.01076 D23 3.11000 0.00135 0.00000 0.02199 0.02206 3.13206 D24 2.06280 -0.00067 0.00000 0.01414 0.01399 2.07679 D25 -1.07879 -0.00121 0.00000 -0.00637 -0.00630 -1.08509 D26 -3.14159 -0.00061 0.00000 -0.01838 -0.01854 3.12306 D27 0.00000 -0.00049 0.00000 -0.01555 -0.01572 -0.01572 D28 0.00000 -0.00006 0.00000 0.00214 0.00230 0.00231 D29 -3.14159 0.00005 0.00000 0.00496 0.00512 -3.13647 Item Value Threshold Converged? Maximum Force 0.042779 0.000450 NO RMS Force 0.009049 0.000300 NO Maximum Displacement 0.148119 0.001800 NO RMS Displacement 0.047636 0.001200 NO Predicted change in Energy=-7.577723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.623619 4.022715 -4.060512 2 1 0 4.248280 4.877864 -3.891118 3 1 0 4.021757 3.056735 -3.816183 4 6 0 2.410693 4.158306 -4.548206 5 1 0 1.801760 3.287340 -4.704872 6 6 0 1.784818 5.498922 -4.890789 7 1 0 2.499285 6.282135 -4.677144 8 1 0 1.549576 5.527266 -5.950302 9 6 0 0.486421 5.753914 -4.075322 10 1 0 0.719009 5.732900 -3.019391 11 1 0 -0.226294 4.962644 -4.286597 12 6 0 -0.135864 7.097419 -4.413092 13 6 0 -0.328366 8.054259 -3.532853 14 1 0 -0.756553 8.996054 -3.817465 15 1 0 -0.409370 7.258188 -5.439383 16 1 0 -0.058939 7.918680 -2.503677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072462 0.000000 3 H 1.072999 1.836693 0.000000 4 C 1.314314 2.079965 2.084429 0.000000 5 H 2.067643 3.029426 2.402360 1.074209 0.000000 6 C 2.499948 2.730146 3.481803 1.518661 2.219447 7 H 2.597950 2.376720 3.669112 2.129583 3.075078 8 H 3.183808 3.456149 4.095078 2.140431 2.575259 9 C 3.583195 3.866908 4.454271 2.544092 2.865386 10 H 3.527808 3.734534 4.324914 2.770996 3.161322 11 H 3.969435 4.492817 4.679713 2.769314 2.663569 12 C 4.869480 4.941619 5.828314 3.891220 4.284416 13 C 5.670094 5.582430 6.631673 4.869480 5.351129 14 H 6.631673 6.481764 7.622845 5.828314 6.318376 15 H 5.351129 5.454976 6.318376 4.284416 4.603937 16 H 5.582430 5.451944 6.481764 4.941619 5.454976 6 7 8 9 10 6 C 0.000000 7 H 1.081448 0.000000 8 H 1.085684 1.758609 0.000000 9 C 1.554298 2.166294 2.167306 0.000000 10 H 2.166294 2.493829 3.053255 1.081448 0.000000 11 H 2.167306 3.053255 2.498084 1.085684 1.758609 12 C 2.544093 2.770996 2.769314 1.518661 2.129583 13 C 3.583195 3.527808 3.969435 2.499948 2.597950 14 H 4.454271 4.324914 4.679713 3.481803 3.669112 15 H 2.865386 3.161322 2.663569 2.219447 3.075078 16 H 3.866908 3.734534 4.492817 2.730146 2.376720 11 12 13 14 15 11 H 0.000000 12 C 2.140431 0.000000 13 C 3.183808 1.314314 0.000000 14 H 4.095078 2.084429 1.072999 0.000000 15 H 2.575259 1.074209 2.067643 2.402360 0.000000 16 H 3.456149 2.079965 1.072462 1.836693 3.029426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834896 0.619522 -0.029274 2 1 0 2.639753 1.449242 -0.680166 3 1 0 3.781740 0.591636 0.474744 4 6 0 1.940226 -0.327441 0.144644 5 1 0 2.156493 -1.146352 0.805354 6 6 0 0.575720 -0.330772 -0.522023 7 1 0 0.490481 0.548102 -1.146397 8 1 0 0.483698 -1.210486 -1.151582 9 6 0 -0.575720 -0.330772 0.522023 10 1 0 -0.490481 0.548103 1.146396 11 1 0 -0.483698 -1.210485 1.151583 12 6 0 -1.940226 -0.327441 -0.144644 13 6 0 -2.834896 0.619522 0.029274 14 1 0 -3.781740 0.591636 -0.474744 15 1 0 -2.156493 -1.146352 -0.805353 16 1 0 -2.639753 1.449243 0.680165 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4388034 1.4059264 1.3660976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8928415745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001160 0.000000 Ang= -0.13 deg. 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 canonical form, NReq=4722487. 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) = -231.691941577 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158974 -0.001316476 0.000154897 2 1 0.002846574 -0.000603942 0.001231747 3 1 0.002135018 0.000849998 0.000309653 4 6 -0.003233036 0.005521177 -0.000238813 5 1 -0.002195881 -0.000518432 -0.001296599 6 6 -0.000198332 -0.006449615 0.002662125 7 1 -0.000318597 0.002527293 -0.001180531 8 1 -0.000253772 0.001069885 -0.000517646 9 6 -0.000858561 0.005599045 -0.004078895 10 1 0.000395719 -0.002465226 0.001283910 11 1 0.000203474 -0.001110395 0.000450209 12 6 0.003749984 -0.005105139 0.000931754 13 6 -0.000008439 0.000376910 -0.001719956 14 1 -0.000257300 0.000661218 0.002207552 15 1 -0.000330427 -0.001514759 -0.002090019 16 1 -0.000517449 0.002478459 0.001890612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449615 RMS 0.002275870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004267601 RMS 0.001713519 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.72D-03 DEPred=-7.58D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9459D-01 Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01257 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.04080 Eigenvalues --- 0.04090 0.05294 0.05345 0.09043 0.09062 Eigenvalues --- 0.12650 0.12661 0.14579 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16023 0.20789 0.21996 Eigenvalues --- 0.22001 0.22782 0.27663 0.28519 0.28867 Eigenvalues --- 0.36689 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37439 Eigenvalues --- 0.53930 0.61610 RFO step: Lambda=-1.18946531D-03 EMin= 2.36728539D-03 Quartic linear search produced a step of 0.05253. Iteration 1 RMS(Cart)= 0.05717634 RMS(Int)= 0.00171311 Iteration 2 RMS(Cart)= 0.00214236 RMS(Int)= 0.00004709 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00004707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02666 0.00137 0.00024 0.00392 0.00416 2.03082 R2 2.02767 0.00010 0.00030 0.00035 0.00065 2.02832 R3 2.48369 0.00427 -0.00406 0.00716 0.00310 2.48679 R4 2.02996 0.00185 0.00042 0.00532 0.00574 2.03570 R5 2.86985 -0.00410 -0.00212 -0.01552 -0.01764 2.85222 R6 2.04364 0.00139 0.00114 0.00419 0.00533 2.04897 R7 2.05164 0.00059 0.00156 0.00205 0.00361 2.05525 R8 2.93720 -0.00275 0.00142 -0.00978 -0.00836 2.92884 R9 2.04364 0.00139 0.00114 0.00419 0.00533 2.04897 R10 2.05164 0.00059 0.00156 0.00205 0.00361 2.05525 R11 2.86985 -0.00410 -0.00212 -0.01552 -0.01764 2.85222 R12 2.48369 0.00427 -0.00406 0.00716 0.00310 2.48679 R13 2.02996 0.00185 0.00042 0.00532 0.00574 2.03570 R14 2.02767 0.00010 0.00030 0.00035 0.00065 2.02832 R15 2.02666 0.00137 0.00024 0.00392 0.00416 2.03082 A1 2.05528 -0.00346 -0.00205 -0.02286 -0.02494 2.03035 A2 2.11049 0.00231 0.00085 0.01516 0.01599 2.12648 A3 2.11741 0.00116 0.00121 0.00773 0.00892 2.12633 A4 2.08703 0.00027 -0.00039 0.00448 0.00403 2.09106 A5 2.15929 0.00303 0.00341 0.01513 0.01847 2.17776 A6 2.03669 -0.00330 -0.00303 -0.01922 -0.02232 2.01437 A7 1.89915 0.00222 -0.00060 0.02433 0.02372 1.92286 A8 1.90974 0.00074 -0.00005 0.00268 0.00259 1.91233 A9 1.95060 -0.00203 0.00210 -0.00713 -0.00504 1.94556 A10 1.89340 -0.00092 -0.00091 -0.01144 -0.01244 1.88096 A11 1.90649 -0.00029 -0.00022 -0.00250 -0.00277 1.90372 A12 1.90363 0.00029 -0.00037 -0.00614 -0.00655 1.89708 A13 1.90649 -0.00029 -0.00022 -0.00250 -0.00277 1.90372 A14 1.90363 0.00029 -0.00037 -0.00614 -0.00655 1.89708 A15 1.95060 -0.00203 0.00210 -0.00713 -0.00504 1.94556 A16 1.89340 -0.00092 -0.00091 -0.01144 -0.01244 1.88096 A17 1.89915 0.00222 -0.00060 0.02433 0.02372 1.92286 A18 1.90974 0.00074 -0.00005 0.00268 0.00259 1.91233 A19 2.15929 0.00303 0.00341 0.01513 0.01847 2.17776 A20 2.03669 -0.00330 -0.00303 -0.01922 -0.02232 2.01437 A21 2.08703 0.00027 -0.00039 0.00448 0.00403 2.09106 A22 2.11741 0.00116 0.00121 0.00773 0.00892 2.12633 A23 2.11049 0.00231 0.00085 0.01516 0.01599 2.12648 A24 2.05528 -0.00346 -0.00205 -0.02286 -0.02494 2.03035 D1 -3.13647 -0.00008 0.00027 -0.00949 -0.00930 3.13742 D2 -0.01572 0.00017 -0.00083 0.01339 0.01264 -0.00307 D3 0.00231 0.00024 0.00012 0.00260 0.00265 0.00495 D4 3.12306 0.00049 -0.00097 0.02549 0.02459 -3.13554 D5 0.01076 -0.00019 0.00222 0.04351 0.04578 0.05654 D6 2.07679 0.00042 0.00073 0.04548 0.04628 2.12307 D7 -2.09606 -0.00003 0.00157 0.03493 0.03654 -2.05951 D8 3.13206 0.00009 0.00116 0.06604 0.06714 -3.08399 D9 -1.08509 0.00070 -0.00033 0.06800 0.06763 -1.01746 D10 1.02525 0.00025 0.00051 0.05746 0.05789 1.08314 D11 1.03434 -0.00021 -0.00068 0.02275 0.02208 1.05642 D12 -1.03243 0.00090 0.00078 0.04162 0.04237 -0.99006 D13 3.13687 0.00108 -0.00025 0.04699 0.04672 -3.09960 D14 -1.06820 -0.00150 -0.00110 -0.00149 -0.00255 -1.07075 D15 -3.13496 -0.00039 0.00035 0.01738 0.01774 -3.11723 D16 1.03434 -0.00021 -0.00068 0.02275 0.02208 1.05642 D17 -3.13496 -0.00039 0.00035 0.01738 0.01774 -3.11723 D18 1.08145 0.00071 0.00180 0.03624 0.03803 1.11948 D19 -1.03243 0.00090 0.00078 0.04162 0.04237 -0.99006 D20 -2.09606 -0.00003 0.00157 0.03493 0.03654 -2.05951 D21 1.02525 0.00025 0.00051 0.05746 0.05789 1.08314 D22 0.01076 -0.00019 0.00222 0.04351 0.04578 0.05654 D23 3.13206 0.00009 0.00116 0.06604 0.06714 -3.08399 D24 2.07679 0.00042 0.00073 0.04548 0.04628 2.12307 D25 -1.08509 0.00070 -0.00033 0.06800 0.06764 -1.01746 D26 3.12306 0.00049 -0.00097 0.02549 0.02459 -3.13553 D27 -0.01572 0.00017 -0.00083 0.01339 0.01264 -0.00307 D28 0.00231 0.00024 0.00012 0.00260 0.00265 0.00495 D29 -3.13647 -0.00008 0.00027 -0.00950 -0.00930 3.13741 Item Value Threshold Converged? Maximum Force 0.004268 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.194621 0.001800 NO RMS Displacement 0.057721 0.001200 NO Predicted change in Energy=-6.619930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.607838 4.001704 -4.049900 2 1 0 4.246672 4.830015 -3.803527 3 1 0 4.002124 3.022357 -3.856299 4 6 0 2.411863 4.178071 -4.569775 5 1 0 1.800167 3.323902 -4.807861 6 6 0 1.795818 5.521507 -4.875941 7 1 0 2.502237 6.314949 -4.659009 8 1 0 1.549266 5.576617 -5.933785 9 6 0 0.503917 5.754263 -4.051970 10 1 0 0.747218 5.725165 -2.995753 11 1 0 -0.190249 4.942052 -4.255209 12 6 0 -0.143906 7.072123 -4.400736 13 6 0 -0.323304 8.066642 -3.557836 14 1 0 -0.795604 8.983203 -3.856019 15 1 0 -0.471775 7.170121 -5.422187 16 1 0 -0.012450 8.002649 -2.531103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074666 0.000000 3 H 1.073342 1.824888 0.000000 4 C 1.315953 2.092532 2.091328 0.000000 5 H 2.074029 3.043427 2.417646 1.077248 0.000000 6 C 2.505107 2.763135 3.486145 1.509327 2.198664 7 H 2.635236 2.445389 3.706098 2.140648 3.075942 8 H 3.204231 3.517301 4.105692 2.135539 2.530886 9 C 3.564518 3.863181 4.442865 2.528391 2.856272 10 H 3.502098 3.701347 4.317421 2.764433 3.187241 11 H 3.918147 4.461259 4.628212 2.730130 2.624041 12 C 4.860673 4.965972 5.821218 3.864721 4.241973 13 C 5.676243 5.605426 6.651558 4.860674 5.344650 14 H 6.651558 6.532707 7.651789 5.821219 6.298549 15 H 5.344650 5.509981 6.298549 4.241973 4.509160 16 H 5.605426 5.461208 6.532707 4.965972 5.509981 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.087593 1.754520 0.000000 9 C 1.549875 2.162440 2.159986 0.000000 10 H 2.162440 2.488847 3.049160 1.084267 0.000000 11 H 2.159986 3.049160 2.499241 1.087593 1.754520 12 C 2.528391 2.764433 2.730130 1.509327 2.140648 13 C 3.564519 3.502099 3.918147 2.505107 2.635236 14 H 4.442865 4.317422 4.628213 3.486145 3.706098 15 H 2.856272 3.187241 2.624042 2.198664 3.075942 16 H 3.863181 3.701347 4.461259 2.763135 2.445389 11 12 13 14 15 11 H 0.000000 12 C 2.135539 0.000000 13 C 3.204231 1.315953 0.000000 14 H 4.105692 2.091328 1.073342 0.000000 15 H 2.530886 1.077248 2.074029 2.417646 0.000000 16 H 3.517301 2.092532 1.074666 1.824888 3.043427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838105 0.607374 -0.009511 2 1 0 2.664021 1.488693 -0.599324 3 1 0 3.797332 0.534977 0.466626 4 6 0 1.928994 -0.336018 0.114016 5 1 0 2.139695 -1.207942 0.710519 6 6 0 0.564641 -0.306527 -0.530763 7 1 0 0.464774 0.574820 -1.154372 8 1 0 0.443988 -1.179523 -1.168086 9 6 0 -0.564641 -0.306527 0.530763 10 1 0 -0.464774 0.574821 1.154372 11 1 0 -0.443988 -1.179522 1.168086 12 6 0 -1.928994 -0.336018 -0.114016 13 6 0 -2.838105 0.607374 0.009511 14 1 0 -3.797332 0.534977 -0.466626 15 1 0 -2.139695 -1.207943 -0.710518 16 1 0 -2.664021 1.488693 0.599324 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6475378 1.4101160 1.3696644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1560235920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000769 0.000000 Ang= 0.09 deg. 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 canonical form, NReq=4722405. 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) = -231.692547703 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134718 -0.000154761 -0.000044973 2 1 -0.000084026 -0.000045022 -0.000037255 3 1 -0.000158082 -0.000010505 0.000514082 4 6 0.000023688 0.000244963 -0.001700884 5 1 0.000179202 -0.000066820 0.000341242 6 6 0.000839972 0.000057590 0.000332190 7 1 -0.000318203 -0.000184269 -0.000328429 8 1 0.000357295 -0.000072735 0.000336060 9 6 -0.000066824 0.000564639 0.000704230 10 1 -0.000208259 -0.000239434 -0.000377321 11 1 0.000077713 0.000422846 0.000247093 12 6 -0.001219319 -0.001207209 0.000098138 13 6 -0.000163871 0.000131315 0.000005976 14 1 0.000461529 0.000254713 -0.000107333 15 1 0.000159232 0.000339185 0.000112407 16 1 -0.000014764 -0.000034495 -0.000095222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700884 RMS 0.000445293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159709 RMS 0.000269779 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.06D-04 DEPred=-6.62D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 8.4853D-01 6.8858D-01 Trust test= 9.16D-01 RLast= 2.30D-01 DXMaxT set to 6.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01262 0.01353 Eigenvalues --- 0.02681 0.02682 0.02682 0.02781 0.04033 Eigenvalues --- 0.04080 0.05233 0.05366 0.08982 0.09102 Eigenvalues --- 0.12341 0.12633 0.14732 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16107 0.20568 0.21961 Eigenvalues --- 0.22000 0.22747 0.27413 0.28519 0.29382 Eigenvalues --- 0.37036 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37460 Eigenvalues --- 0.53930 0.61536 RFO step: Lambda=-1.37864248D-04 EMin= 2.36286620D-03 Quartic linear search produced a step of -0.02836. Iteration 1 RMS(Cart)= 0.02840393 RMS(Int)= 0.00040827 Iteration 2 RMS(Cart)= 0.00082377 RMS(Int)= 0.00004111 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00009 -0.00012 0.00022 0.00010 2.03093 R2 2.02832 0.00004 -0.00002 0.00017 0.00015 2.02847 R3 2.48679 0.00010 -0.00009 0.00087 0.00078 2.48758 R4 2.03570 -0.00012 -0.00016 0.00031 0.00015 2.03585 R5 2.85222 -0.00012 0.00050 -0.00229 -0.00179 2.85043 R6 2.04897 -0.00041 -0.00015 -0.00054 -0.00069 2.04828 R7 2.05525 -0.00041 -0.00010 -0.00078 -0.00089 2.05437 R8 2.92884 0.00116 0.00024 0.00287 0.00311 2.93195 R9 2.04897 -0.00041 -0.00015 -0.00054 -0.00069 2.04828 R10 2.05525 -0.00041 -0.00010 -0.00078 -0.00089 2.05437 R11 2.85222 -0.00012 0.00050 -0.00229 -0.00179 2.85043 R12 2.48679 0.00010 -0.00009 0.00087 0.00078 2.48758 R13 2.03570 -0.00012 -0.00016 0.00031 0.00015 2.03585 R14 2.02832 0.00004 -0.00002 0.00017 0.00015 2.02847 R15 2.03082 -0.00009 -0.00012 0.00022 0.00010 2.03093 A1 2.03035 0.00000 0.00071 -0.00270 -0.00202 2.02833 A2 2.12648 -0.00009 -0.00045 0.00130 0.00081 2.12729 A3 2.12633 0.00009 -0.00025 0.00151 0.00123 2.12756 A4 2.09106 -0.00031 -0.00011 -0.00134 -0.00159 2.08946 A5 2.17776 0.00004 -0.00052 0.00206 0.00140 2.17916 A6 2.01437 0.00027 0.00063 -0.00069 -0.00019 2.01418 A7 1.92286 0.00014 -0.00067 0.00459 0.00392 1.92678 A8 1.91233 -0.00028 -0.00007 -0.00228 -0.00235 1.90998 A9 1.94556 0.00011 0.00014 0.00023 0.00037 1.94593 A10 1.88096 -0.00012 0.00035 -0.00353 -0.00317 1.87779 A11 1.90372 -0.00010 0.00008 -0.00017 -0.00010 1.90363 A12 1.89708 0.00024 0.00019 0.00099 0.00118 1.89825 A13 1.90372 -0.00010 0.00008 -0.00017 -0.00010 1.90363 A14 1.89708 0.00024 0.00019 0.00099 0.00118 1.89825 A15 1.94556 0.00011 0.00014 0.00023 0.00037 1.94593 A16 1.88096 -0.00012 0.00035 -0.00353 -0.00317 1.87779 A17 1.92286 0.00014 -0.00067 0.00459 0.00392 1.92678 A18 1.91233 -0.00028 -0.00007 -0.00228 -0.00235 1.90998 A19 2.17776 0.00004 -0.00052 0.00206 0.00140 2.17916 A20 2.01437 0.00027 0.00063 -0.00069 -0.00019 2.01418 A21 2.09106 -0.00031 -0.00011 -0.00134 -0.00159 2.08946 A22 2.12633 0.00009 -0.00025 0.00151 0.00123 2.12756 A23 2.12648 -0.00009 -0.00045 0.00130 0.00081 2.12729 A24 2.03035 0.00000 0.00071 -0.00270 -0.00202 2.02833 D1 3.13742 0.00022 0.00026 0.01593 0.01619 -3.12958 D2 -0.00307 -0.00023 -0.00036 -0.01564 -0.01599 -0.01907 D3 0.00495 -0.00024 -0.00008 0.00078 0.00070 0.00566 D4 -3.13554 -0.00069 -0.00070 -0.03079 -0.03148 3.11617 D5 0.05654 0.00037 -0.00130 0.04841 0.04712 0.10366 D6 2.12307 0.00014 -0.00131 0.04547 0.04416 2.16723 D7 -2.05951 0.00033 -0.00104 0.04534 0.04430 -2.01521 D8 -3.08399 -0.00006 -0.00190 0.01808 0.01618 -3.06781 D9 -1.01746 -0.00029 -0.00192 0.01513 0.01321 -1.00425 D10 1.08314 -0.00011 -0.00164 0.01501 0.01336 1.09650 D11 1.05642 0.00005 -0.00063 0.01578 0.01515 1.07157 D12 -0.99006 0.00011 -0.00120 0.01954 0.01834 -0.97172 D13 -3.09960 0.00023 -0.00132 0.02158 0.02026 -3.07934 D14 -1.07075 -0.00013 0.00007 0.00997 0.01005 -1.06070 D15 -3.11723 -0.00007 -0.00050 0.01374 0.01324 -3.10399 D16 1.05642 0.00005 -0.00063 0.01578 0.01515 1.07157 D17 -3.11723 -0.00007 -0.00050 0.01374 0.01324 -3.10399 D18 1.11948 0.00000 -0.00108 0.01750 0.01643 1.13591 D19 -0.99006 0.00011 -0.00120 0.01954 0.01834 -0.97172 D20 -2.05951 0.00033 -0.00104 0.04534 0.04431 -2.01521 D21 1.08314 -0.00011 -0.00164 0.01501 0.01336 1.09650 D22 0.05654 0.00037 -0.00130 0.04841 0.04712 0.10366 D23 -3.08399 -0.00006 -0.00190 0.01808 0.01617 -3.06781 D24 2.12307 0.00014 -0.00131 0.04547 0.04416 2.16723 D25 -1.01746 -0.00029 -0.00192 0.01513 0.01321 -1.00425 D26 -3.13553 -0.00069 -0.00070 -0.03079 -0.03149 3.11616 D27 -0.00307 -0.00023 -0.00036 -0.01564 -0.01599 -0.01907 D28 0.00495 -0.00024 -0.00008 0.00078 0.00070 0.00566 D29 3.13741 0.00022 0.00026 0.01594 0.01619 -3.12958 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.094534 0.001800 NO RMS Displacement 0.028490 0.001200 NO Predicted change in Energy=-7.071539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.597564 4.004648 -4.041273 2 1 0 4.224261 4.830251 -3.757276 3 1 0 3.985382 3.024034 -3.840710 4 6 0 2.418180 4.185981 -4.597148 5 1 0 1.813852 3.333084 -4.857886 6 6 0 1.795929 5.530650 -4.879780 7 1 0 2.497964 6.325992 -4.657471 8 1 0 1.545875 5.598764 -5.935560 9 6 0 0.505155 5.746205 -4.046322 10 1 0 0.755366 5.717242 -2.992094 11 1 0 -0.179860 4.925537 -4.244052 12 6 0 -0.164164 7.052993 -4.392053 13 6 0 -0.310905 8.065408 -3.563615 14 1 0 -0.775665 8.984098 -3.867323 15 1 0 -0.512159 7.139451 -5.407953 16 1 0 0.033056 8.021002 -2.546392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074720 0.000000 3 H 1.073421 1.823854 0.000000 4 C 1.316368 2.093418 2.092472 0.000000 5 H 2.073519 3.043505 2.417788 1.077325 0.000000 6 C 2.505526 2.765387 3.486616 1.508381 2.197749 7 H 2.641487 2.455136 3.712470 2.142347 3.076633 8 H 3.215424 3.536846 4.119323 2.132655 2.523192 9 C 3.549090 3.841128 4.423174 2.529303 2.862600 10 H 3.480207 3.661350 4.290281 2.772347 3.207145 11 H 3.893339 4.431965 4.596481 2.724230 2.624422 12 C 4.854488 4.960020 5.809924 3.863978 4.238782 13 C 5.656329 5.574179 6.629503 4.854488 5.346459 14 H 6.629503 6.501216 7.628279 5.809924 6.294503 15 H 5.346459 5.521848 6.294503 4.238782 4.494589 16 H 5.574179 5.404935 6.501216 4.960020 5.521848 6 7 8 9 10 6 C 0.000000 7 H 1.083901 0.000000 8 H 1.087124 1.751811 0.000000 9 C 1.551520 2.163549 2.161957 0.000000 10 H 2.163549 2.486103 3.050071 1.083901 0.000000 11 H 2.161957 3.050071 2.508505 1.087124 1.751812 12 C 2.529303 2.772347 2.724230 1.508381 2.142347 13 C 3.549090 3.480207 3.893339 2.505526 2.641487 14 H 4.423174 4.290281 4.596481 3.486616 3.712470 15 H 2.862600 3.207145 2.624422 2.197749 3.076633 16 H 3.841128 3.661350 4.431965 2.765387 2.455136 11 12 13 14 15 11 H 0.000000 12 C 2.132655 0.000000 13 C 3.215424 1.316368 0.000000 14 H 4.119323 2.092472 1.073421 0.000000 15 H 2.523192 1.077325 2.073519 2.417788 0.000000 16 H 3.536846 2.093418 1.074720 1.823854 3.043505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828164 0.611458 0.000713 2 1 0 2.644652 1.512238 -0.556012 3 1 0 3.783081 0.540055 0.485757 4 6 0 1.929960 -0.346844 0.088525 5 1 0 2.146555 -1.230608 0.665307 6 6 0 0.558658 -0.303163 -0.538242 7 1 0 0.454153 0.580530 -1.157117 8 1 0 0.426292 -1.170916 -1.179587 9 6 0 -0.558658 -0.303164 0.538242 10 1 0 -0.454153 0.580529 1.157118 11 1 0 -0.426292 -1.170916 1.179586 12 6 0 -1.929960 -0.346844 -0.088525 13 6 0 -2.828164 0.611458 -0.000713 14 1 0 -3.783080 0.540055 -0.485758 15 1 0 -2.146555 -1.230608 -0.665307 16 1 0 -2.644651 1.512238 0.556012 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5141487 1.4176182 1.3747069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2458963909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000596 0.000000 Ang= -0.07 deg. 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 canonical form, NReq=4722433. 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) = -231.692576423 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304676 0.000112407 0.000431165 2 1 -0.000088686 0.000078671 -0.000371491 3 1 -0.000005786 -0.000071427 -0.000405349 4 6 -0.000366765 -0.000359368 0.001486639 5 1 0.000451340 0.000021153 -0.000376285 6 6 0.000561273 0.000611171 -0.001189501 7 1 -0.000064430 -0.000199218 0.000110883 8 1 -0.000163769 0.000189814 0.000070080 9 6 -0.000875650 -0.000864172 0.000768101 10 1 0.000020235 0.000163651 -0.000170127 11 1 0.000211928 -0.000151064 -0.000005525 12 6 0.001143015 0.000984085 -0.000446113 13 6 0.000515928 0.000057597 -0.000148039 14 1 -0.000346456 -0.000212051 -0.000066812 15 1 -0.000472304 -0.000038015 0.000348221 16 1 -0.000215199 -0.000323232 -0.000035847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486639 RMS 0.000485623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528232 RMS 0.000241771 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= -2.87D-05 DEPred=-7.07D-05 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.37D-01 DXMaxT set to 6.89D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00239 0.01263 0.01734 Eigenvalues --- 0.02630 0.02681 0.02681 0.03528 0.04069 Eigenvalues --- 0.04417 0.05268 0.05361 0.08991 0.09132 Eigenvalues --- 0.12640 0.12686 0.14879 0.15996 0.16000 Eigenvalues --- 0.16000 0.16011 0.16094 0.20278 0.21954 Eigenvalues --- 0.22001 0.23297 0.27345 0.28519 0.29367 Eigenvalues --- 0.36985 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37400 Eigenvalues --- 0.53930 0.61296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.23507928D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63087 0.36913 Iteration 1 RMS(Cart)= 0.00743128 RMS(Int)= 0.00004627 Iteration 2 RMS(Cart)= 0.00006209 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 -0.00009 -0.00004 -0.00021 -0.00025 2.03068 R2 2.02847 -0.00001 -0.00005 0.00004 -0.00001 2.02846 R3 2.48758 -0.00052 -0.00029 -0.00039 -0.00068 2.48690 R4 2.03585 -0.00018 -0.00005 -0.00038 -0.00043 2.03541 R5 2.85043 0.00021 0.00066 0.00001 0.00067 2.85109 R6 2.04828 -0.00017 0.00026 -0.00075 -0.00049 2.04778 R7 2.05437 -0.00002 0.00033 -0.00054 -0.00022 2.05415 R8 2.93195 0.00009 -0.00115 0.00205 0.00091 2.93285 R9 2.04828 -0.00017 0.00026 -0.00075 -0.00049 2.04778 R10 2.05437 -0.00002 0.00033 -0.00054 -0.00022 2.05415 R11 2.85043 0.00021 0.00066 0.00001 0.00067 2.85109 R12 2.48758 -0.00052 -0.00029 -0.00039 -0.00068 2.48690 R13 2.03585 -0.00018 -0.00005 -0.00038 -0.00043 2.03541 R14 2.02847 -0.00001 -0.00005 0.00004 -0.00001 2.02846 R15 2.03093 -0.00009 -0.00004 -0.00021 -0.00025 2.03068 A1 2.02833 0.00029 0.00075 0.00076 0.00150 2.02982 A2 2.12729 -0.00019 -0.00030 -0.00076 -0.00107 2.12622 A3 2.12756 -0.00009 -0.00045 0.00003 -0.00042 2.12713 A4 2.08946 -0.00006 0.00059 -0.00121 -0.00059 2.08887 A5 2.17916 -0.00026 -0.00052 -0.00040 -0.00089 2.17827 A6 2.01418 0.00032 0.00007 0.00164 0.00174 2.01592 A7 1.92678 0.00002 -0.00145 0.00021 -0.00123 1.92555 A8 1.90998 0.00041 0.00087 0.00129 0.00216 1.91214 A9 1.94593 -0.00053 -0.00014 -0.00131 -0.00145 1.94448 A10 1.87779 -0.00002 0.00117 -0.00058 0.00059 1.87838 A11 1.90363 0.00013 0.00004 -0.00061 -0.00058 1.90305 A12 1.89825 0.00001 -0.00043 0.00104 0.00060 1.89886 A13 1.90363 0.00013 0.00004 -0.00061 -0.00058 1.90305 A14 1.89825 0.00001 -0.00043 0.00104 0.00060 1.89886 A15 1.94593 -0.00053 -0.00014 -0.00131 -0.00145 1.94448 A16 1.87779 -0.00002 0.00117 -0.00058 0.00059 1.87838 A17 1.92678 0.00002 -0.00145 0.00021 -0.00123 1.92555 A18 1.90998 0.00041 0.00087 0.00129 0.00216 1.91214 A19 2.17916 -0.00026 -0.00052 -0.00040 -0.00089 2.17827 A20 2.01418 0.00032 0.00007 0.00164 0.00174 2.01592 A21 2.08946 -0.00006 0.00059 -0.00121 -0.00059 2.08887 A22 2.12756 -0.00009 -0.00045 0.00003 -0.00042 2.12713 A23 2.12729 -0.00019 -0.00030 -0.00076 -0.00107 2.12622 A24 2.02833 0.00029 0.00075 0.00076 0.00150 2.02982 D1 -3.12958 -0.00045 -0.00598 -0.00668 -0.01265 3.14095 D2 -0.01907 -0.00006 0.00590 -0.00514 0.00075 -0.01831 D3 0.00566 0.00012 -0.00026 -0.00177 -0.00202 0.00363 D4 3.11617 0.00051 0.01162 -0.00023 0.01139 3.12755 D5 0.10366 -0.00029 -0.01739 0.02022 0.00283 0.10649 D6 2.16723 -0.00006 -0.01630 0.02043 0.00413 2.17136 D7 -2.01521 -0.00012 -0.01635 0.02174 0.00538 -2.00982 D8 -3.06781 0.00007 -0.00597 0.02166 0.01570 -3.05212 D9 -1.00425 0.00031 -0.00488 0.02187 0.01700 -0.98725 D10 1.09650 0.00025 -0.00493 0.02318 0.01826 1.11476 D11 1.07157 -0.00006 -0.00559 0.00312 -0.00247 1.06910 D12 -0.97172 -0.00011 -0.00677 0.00358 -0.00319 -0.97491 D13 -3.07934 -0.00029 -0.00748 0.00211 -0.00537 -3.08470 D14 -1.06070 0.00017 -0.00371 0.00414 0.00043 -1.06027 D15 -3.10399 0.00012 -0.00489 0.00459 -0.00029 -3.10428 D16 1.07157 -0.00006 -0.00559 0.00312 -0.00247 1.06910 D17 -3.10399 0.00012 -0.00489 0.00459 -0.00029 -3.10428 D18 1.13591 0.00008 -0.00606 0.00505 -0.00102 1.13489 D19 -0.97172 -0.00011 -0.00677 0.00358 -0.00319 -0.97491 D20 -2.01521 -0.00012 -0.01635 0.02174 0.00538 -2.00982 D21 1.09650 0.00025 -0.00493 0.02318 0.01826 1.11476 D22 0.10366 -0.00029 -0.01739 0.02022 0.00282 0.10649 D23 -3.06781 0.00007 -0.00597 0.02166 0.01570 -3.05212 D24 2.16723 -0.00006 -0.01630 0.02043 0.00413 2.17136 D25 -1.00425 0.00031 -0.00488 0.02187 0.01700 -0.98725 D26 3.11616 0.00051 0.01162 -0.00023 0.01139 3.12755 D27 -0.01907 -0.00006 0.00590 -0.00514 0.00075 -0.01831 D28 0.00566 0.00012 -0.00026 -0.00177 -0.00202 0.00363 D29 -3.12958 -0.00045 -0.00598 -0.00668 -0.01265 3.14095 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.025694 0.001800 NO RMS Displacement 0.007449 0.001200 NO Predicted change in Energy=-2.536211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.594059 4.007477 -4.033598 2 1 0 4.216298 4.835454 -3.747222 3 1 0 3.987166 3.027668 -3.839539 4 6 0 2.417374 4.185462 -4.595394 5 1 0 1.822244 3.330493 -4.869224 6 6 0 1.794436 5.529327 -4.882196 7 1 0 2.495931 6.324643 -4.659366 8 1 0 1.544897 5.596844 -5.938018 9 6 0 0.503282 5.744820 -4.048418 10 1 0 0.754114 5.715946 -2.994604 11 1 0 -0.182260 4.924739 -4.246123 12 6 0 -0.162704 7.054039 -4.392928 13 6 0 -0.302141 8.066813 -3.564238 14 1 0 -0.773805 8.983398 -3.863607 15 1 0 -0.525714 7.137887 -5.403536 16 1 0 0.046653 8.020332 -2.548895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073414 1.824587 0.000000 4 C 1.316010 2.092370 2.091902 0.000000 5 H 2.072656 3.042251 2.416370 1.077095 0.000000 6 C 2.504952 2.763157 3.486186 1.508734 2.199048 7 H 2.639456 2.451398 3.710249 2.141578 3.076171 8 H 3.217448 3.537751 4.119340 2.134445 2.521030 9 C 3.545629 3.834599 4.423121 2.528740 2.870950 10 H 3.473279 3.650810 4.288751 2.769719 3.216440 11 H 3.891931 4.427661 4.598729 2.725182 2.635889 12 C 4.850147 4.951233 5.808556 3.863486 4.246371 13 C 5.646139 5.558007 6.623211 4.850147 5.352450 14 H 6.623211 6.490001 7.624838 5.808556 6.301275 15 H 5.352450 5.525508 6.301275 4.246371 4.504957 16 H 5.558007 5.381949 6.490001 4.951233 5.525508 6 7 8 9 10 6 C 0.000000 7 H 1.083640 0.000000 8 H 1.087009 1.751886 0.000000 9 C 1.551999 2.163354 2.162740 0.000000 10 H 2.163354 2.485129 3.050116 1.083640 0.000000 11 H 2.162740 3.050116 2.509444 1.087009 1.751886 12 C 2.528740 2.769719 2.725182 1.508734 2.141578 13 C 3.545629 3.473279 3.891931 2.504952 2.639456 14 H 4.423121 4.288751 4.598729 3.486186 3.710249 15 H 2.870950 3.216440 2.635889 2.199048 3.076171 16 H 3.834599 3.650810 4.427661 2.763157 2.451398 11 12 13 14 15 11 H 0.000000 12 C 2.134445 0.000000 13 C 3.217448 1.316010 0.000000 14 H 4.119340 2.091902 1.073414 0.000000 15 H 2.521030 1.077095 2.072656 2.416370 0.000000 16 H 3.537751 2.092370 1.074588 1.824587 3.042251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823068 0.615825 0.002698 2 1 0 2.633895 1.516952 -0.551309 3 1 0 3.782192 0.542923 0.479128 4 6 0 1.929735 -0.346751 0.088055 5 1 0 2.155968 -1.235913 0.652274 6 6 0 0.558127 -0.306801 -0.539139 7 1 0 0.452471 0.576966 -1.157254 8 1 0 0.425769 -1.174566 -1.180275 9 6 0 -0.558127 -0.306801 0.539138 10 1 0 -0.452471 0.576966 1.157254 11 1 0 -0.425769 -1.174566 1.180275 12 6 0 -1.929735 -0.346751 -0.088055 13 6 0 -2.823068 0.615825 -0.002698 14 1 0 -3.782192 0.542923 -0.479128 15 1 0 -2.155968 -1.235913 -0.652274 16 1 0 -2.633895 1.516952 0.551309 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4467963 1.4208438 1.3766777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2860441883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. 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 canonical form, NReq=4722433. 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) = -231.692601299 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213320 0.000034420 -0.000008334 2 1 -0.000050200 0.000039192 0.000041353 3 1 -0.000060290 -0.000001616 -0.000001411 4 6 -0.000166807 -0.000157962 -0.000020395 5 1 0.000004287 0.000012701 0.000057055 6 6 0.000230620 0.000089846 -0.000310381 7 1 -0.000022482 -0.000003731 0.000111555 8 1 -0.000093890 0.000009652 0.000076349 9 6 -0.000296311 -0.000142718 0.000222313 10 1 0.000094510 0.000061700 -0.000014998 11 1 0.000103311 -0.000002068 -0.000063719 12 6 -0.000019728 0.000007840 -0.000229654 13 6 -0.000079869 0.000072981 0.000187226 14 1 0.000023433 -0.000028047 -0.000047998 15 1 0.000048544 0.000029818 0.000013766 16 1 0.000071551 -0.000022008 -0.000012729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310381 RMS 0.000111446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145851 RMS 0.000055638 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= -2.49D-05 DEPred=-2.54D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 1.1581D+00 1.5104D-01 Trust test= 9.81D-01 RLast= 5.03D-02 DXMaxT set to 6.89D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00240 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02717 0.03844 0.04080 Eigenvalues --- 0.04386 0.05307 0.05364 0.08940 0.08976 Eigenvalues --- 0.12621 0.12630 0.14803 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16048 0.20762 0.21953 Eigenvalues --- 0.22000 0.22319 0.27473 0.28519 0.29243 Eigenvalues --- 0.36800 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37253 0.37408 Eigenvalues --- 0.53930 0.62375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.14747518D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93446 0.03584 0.02970 Iteration 1 RMS(Cart)= 0.00287370 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00001 0.00001 -0.00001 0.00000 2.03068 R2 2.02846 -0.00002 0.00000 -0.00006 -0.00006 2.02840 R3 2.48690 0.00010 0.00002 0.00015 0.00017 2.48707 R4 2.03541 -0.00003 0.00002 -0.00014 -0.00011 2.03530 R5 2.85109 0.00005 0.00001 0.00029 0.00030 2.85139 R6 2.04778 0.00001 0.00005 -0.00009 -0.00004 2.04774 R7 2.05415 -0.00005 0.00004 -0.00021 -0.00017 2.05398 R8 2.93285 0.00007 -0.00015 0.00042 0.00026 2.93312 R9 2.04778 0.00001 0.00005 -0.00009 -0.00004 2.04774 R10 2.05415 -0.00005 0.00004 -0.00021 -0.00017 2.05398 R11 2.85109 0.00005 0.00001 0.00029 0.00030 2.85139 R12 2.48690 0.00010 0.00002 0.00015 0.00017 2.48707 R13 2.03541 -0.00003 0.00002 -0.00014 -0.00011 2.03530 R14 2.02846 -0.00002 0.00000 -0.00006 -0.00006 2.02840 R15 2.03068 0.00001 0.00001 -0.00001 0.00000 2.03068 A1 2.02982 0.00007 -0.00004 0.00060 0.00056 2.03039 A2 2.12622 -0.00003 0.00005 -0.00032 -0.00027 2.12595 A3 2.12713 -0.00004 -0.00001 -0.00028 -0.00028 2.12685 A4 2.08887 0.00006 0.00009 0.00010 0.00018 2.08906 A5 2.17827 -0.00015 0.00002 -0.00079 -0.00077 2.17750 A6 2.01592 0.00009 -0.00011 0.00068 0.00057 2.01649 A7 1.92555 0.00001 -0.00004 -0.00030 -0.00033 1.92521 A8 1.91214 0.00010 -0.00007 0.00113 0.00106 1.91320 A9 1.94448 -0.00008 0.00008 -0.00070 -0.00062 1.94386 A10 1.87838 0.00005 0.00006 0.00089 0.00095 1.87932 A11 1.90305 -0.00002 0.00004 -0.00069 -0.00065 1.90240 A12 1.89886 -0.00005 -0.00007 -0.00028 -0.00036 1.89850 A13 1.90305 -0.00002 0.00004 -0.00069 -0.00065 1.90240 A14 1.89886 -0.00005 -0.00007 -0.00028 -0.00036 1.89850 A15 1.94448 -0.00008 0.00008 -0.00070 -0.00062 1.94386 A16 1.87838 0.00005 0.00006 0.00089 0.00095 1.87932 A17 1.92555 0.00001 -0.00004 -0.00030 -0.00033 1.92521 A18 1.91214 0.00010 -0.00007 0.00113 0.00106 1.91320 A19 2.17827 -0.00015 0.00002 -0.00079 -0.00077 2.17750 A20 2.01592 0.00009 -0.00011 0.00068 0.00057 2.01649 A21 2.08887 0.00006 0.00009 0.00010 0.00018 2.08906 A22 2.12713 -0.00004 -0.00001 -0.00028 -0.00028 2.12685 A23 2.12622 -0.00003 0.00005 -0.00032 -0.00027 2.12595 A24 2.02982 0.00007 -0.00004 0.00060 0.00056 2.03039 D1 3.14095 0.00006 0.00035 0.00146 0.00181 -3.14042 D2 -0.01831 0.00004 0.00043 0.00062 0.00105 -0.01726 D3 0.00363 -0.00001 0.00011 -0.00015 -0.00004 0.00359 D4 3.12755 -0.00003 0.00019 -0.00099 -0.00080 3.12675 D5 0.10649 -0.00006 -0.00158 0.00081 -0.00078 0.10571 D6 2.17136 0.00007 -0.00158 0.00241 0.00083 2.17218 D7 -2.00982 0.00001 -0.00167 0.00235 0.00068 -2.00914 D8 -3.05212 -0.00008 -0.00151 0.00000 -0.00151 -3.05363 D9 -0.98725 0.00005 -0.00151 0.00160 0.00009 -0.98716 D10 1.11476 -0.00001 -0.00159 0.00154 -0.00005 1.11471 D11 1.06910 -0.00001 -0.00029 -0.00173 -0.00201 1.06709 D12 -0.97491 -0.00003 -0.00034 -0.00225 -0.00258 -0.97749 D13 -3.08470 -0.00006 -0.00025 -0.00302 -0.00327 -3.08798 D14 -1.06027 0.00004 -0.00033 -0.00043 -0.00075 -1.06103 D15 -3.10428 0.00002 -0.00037 -0.00095 -0.00132 -3.10561 D16 1.06910 -0.00001 -0.00029 -0.00173 -0.00201 1.06709 D17 -3.10428 0.00002 -0.00037 -0.00095 -0.00132 -3.10561 D18 1.13489 0.00001 -0.00042 -0.00147 -0.00189 1.13300 D19 -0.97491 -0.00003 -0.00034 -0.00225 -0.00258 -0.97749 D20 -2.00982 0.00001 -0.00167 0.00235 0.00068 -2.00914 D21 1.11476 -0.00001 -0.00159 0.00154 -0.00005 1.11471 D22 0.10649 -0.00006 -0.00158 0.00081 -0.00078 0.10571 D23 -3.05212 -0.00008 -0.00151 0.00000 -0.00151 -3.05363 D24 2.17136 0.00007 -0.00158 0.00241 0.00083 2.17218 D25 -0.98725 0.00005 -0.00151 0.00160 0.00009 -0.98716 D26 3.12755 -0.00003 0.00019 -0.00099 -0.00080 3.12675 D27 -0.01831 0.00004 0.00043 0.00062 0.00105 -0.01726 D28 0.00363 -0.00001 0.00011 -0.00015 -0.00004 0.00359 D29 3.14095 0.00006 0.00035 0.00146 0.00181 -3.14042 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007501 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-1.069395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.593763 4.009893 -4.032498 2 1 0 4.214037 4.839424 -3.746355 3 1 0 3.987611 3.030874 -3.836138 4 6 0 2.417032 4.185289 -4.595227 5 1 0 1.822869 3.329198 -4.867412 6 6 0 1.793160 5.528458 -4.884079 7 1 0 2.493897 6.324359 -4.661055 8 1 0 1.542955 5.595187 -5.939703 9 6 0 0.501947 5.743586 -4.050038 10 1 0 0.753521 5.714115 -2.996438 11 1 0 -0.183531 4.923810 -4.248745 12 6 0 -0.162511 7.054092 -4.393296 13 6 0 -0.300031 8.065856 -3.562908 14 1 0 -0.769846 8.983736 -3.861105 15 1 0 -0.525170 7.140121 -5.403782 16 1 0 0.050131 8.017342 -2.548130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073383 1.824879 0.000000 4 C 1.316102 2.092297 2.091795 0.000000 5 H 2.072798 3.042242 2.416326 1.077035 0.000000 6 C 2.504676 2.762215 3.485932 1.508892 2.199523 7 H 2.638474 2.449611 3.709274 2.141463 3.076337 8 H 3.218137 3.537886 4.120319 2.135285 2.522472 9 C 3.544761 3.832669 4.422037 2.528453 2.870924 10 H 3.470557 3.647277 4.285349 2.767798 3.214324 11 H 3.892295 4.426977 4.599117 2.725508 2.636508 12 C 4.848393 4.947470 5.806911 3.863269 4.247511 13 C 5.642073 5.551606 6.618880 4.848393 5.352043 14 H 6.618880 6.482868 7.620406 5.806911 6.301477 15 H 5.352043 5.522713 6.301477 4.247511 4.508227 16 H 5.551606 5.373363 6.482868 4.947470 5.522713 6 7 8 9 10 6 C 0.000000 7 H 1.083619 0.000000 8 H 1.086921 1.752405 0.000000 9 C 1.552139 2.162985 2.162534 0.000000 10 H 2.162985 2.484402 3.049616 1.083619 0.000000 11 H 2.162534 3.049616 2.508155 1.086921 1.752405 12 C 2.528453 2.767798 2.725508 1.508892 2.141463 13 C 3.544761 3.470557 3.892295 2.504676 2.638474 14 H 4.422037 4.285349 4.599117 3.485932 3.709274 15 H 2.870924 3.214324 2.636508 2.199523 3.076337 16 H 3.832669 3.647277 4.426977 2.762215 2.449611 11 12 13 14 15 11 H 0.000000 12 C 2.135285 0.000000 13 C 3.218137 1.316102 0.000000 14 H 4.120319 2.091795 1.073383 0.000000 15 H 2.522472 1.077035 2.072798 2.416326 0.000000 16 H 3.537886 2.092297 1.074588 1.824879 3.042242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821036 0.617699 0.002153 2 1 0 2.629384 1.518273 -0.551902 3 1 0 3.779932 0.547201 0.479330 4 6 0 1.929614 -0.346698 0.088341 5 1 0 2.157208 -1.234638 0.653822 6 6 0 0.558002 -0.309035 -0.539368 7 1 0 0.451358 0.574719 -1.157298 8 1 0 0.425705 -1.177356 -1.179612 9 6 0 -0.558002 -0.309034 0.539368 10 1 0 -0.451358 0.574719 1.157298 11 1 0 -0.425705 -1.177356 1.179612 12 6 0 -1.929614 -0.346698 -0.088341 13 6 0 -2.821036 0.617699 -0.002153 14 1 0 -3.779932 0.547201 -0.479330 15 1 0 -2.157208 -1.234638 -0.653822 16 1 0 -2.629384 1.518273 0.551902 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4111794 1.4222580 1.3776412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3012525527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602284 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014561 0.000009343 0.000044935 2 1 0.000015792 -0.000001812 -0.000025830 3 1 0.000004592 0.000002060 0.000002888 4 6 -0.000016520 0.000001185 -0.000046871 5 1 -0.000002685 0.000002638 -0.000007899 6 6 0.000124199 -0.000024744 -0.000071989 7 1 0.000002448 0.000004307 0.000003945 8 1 0.000006031 -0.000013900 0.000024391 9 6 -0.000119682 0.000028379 0.000078044 10 1 0.000004057 0.000000928 0.000004774 11 1 0.000009960 0.000026769 -0.000002955 12 6 -0.000028996 -0.000037817 -0.000014149 13 6 0.000045442 0.000015512 -0.000003531 14 1 0.000001285 0.000002670 0.000004989 15 1 -0.000003789 -0.000007848 -0.000000780 16 1 -0.000027572 -0.000007669 0.000010035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124199 RMS 0.000034098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143211 RMS 0.000020374 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= -9.85D-07 DEPred=-1.07D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-03 DXNew= 1.1581D+00 2.4610D-02 Trust test= 9.21D-01 RLast= 8.20D-03 DXMaxT set to 6.89D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00243 0.01260 0.01738 Eigenvalues --- 0.02681 0.02681 0.02791 0.04087 0.04265 Eigenvalues --- 0.04353 0.05165 0.05367 0.08891 0.08967 Eigenvalues --- 0.12625 0.12669 0.14927 0.15998 0.16000 Eigenvalues --- 0.16000 0.16024 0.16108 0.19976 0.21791 Eigenvalues --- 0.21955 0.22000 0.27721 0.28519 0.29930 Eigenvalues --- 0.36878 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37259 0.37301 0.37378 Eigenvalues --- 0.53930 0.62125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.40180443D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94932 0.06490 -0.00592 -0.00830 Iteration 1 RMS(Cart)= 0.00055939 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02839 R3 2.48707 0.00001 -0.00001 0.00006 0.00004 2.48712 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85139 -0.00002 -0.00002 -0.00005 -0.00007 2.85133 R6 2.04774 0.00001 -0.00001 0.00002 0.00001 2.04776 R7 2.05398 -0.00003 0.00000 -0.00008 -0.00008 2.05390 R8 2.93312 0.00014 0.00003 0.00047 0.00050 2.93361 R9 2.04774 0.00001 -0.00001 0.00002 0.00001 2.04776 R10 2.05398 -0.00003 0.00000 -0.00008 -0.00008 2.05390 R11 2.85139 -0.00002 -0.00002 -0.00005 -0.00007 2.85133 R12 2.48707 0.00001 -0.00001 0.00006 0.00004 2.48712 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02839 R15 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.03039 -0.00001 -0.00002 0.00002 0.00000 2.03038 A2 2.12595 0.00000 0.00001 -0.00001 -0.00001 2.12594 A3 2.12685 0.00001 0.00002 -0.00001 0.00001 2.12686 A4 2.08906 0.00002 -0.00003 0.00013 0.00010 2.08915 A5 2.17750 -0.00002 0.00004 -0.00018 -0.00014 2.17736 A6 2.01649 0.00000 -0.00001 0.00005 0.00004 2.01653 A7 1.92521 0.00000 0.00003 0.00003 0.00006 1.92528 A8 1.91320 -0.00001 -0.00004 0.00003 -0.00001 1.91318 A9 1.94386 0.00000 0.00001 -0.00009 -0.00007 1.94379 A10 1.87932 0.00000 -0.00007 0.00021 0.00014 1.87946 A11 1.90240 0.00000 0.00002 -0.00005 -0.00003 1.90237 A12 1.89850 0.00000 0.00004 -0.00012 -0.00008 1.89842 A13 1.90240 0.00000 0.00002 -0.00005 -0.00003 1.90237 A14 1.89850 0.00000 0.00004 -0.00012 -0.00008 1.89842 A15 1.94386 0.00000 0.00001 -0.00009 -0.00007 1.94379 A16 1.87932 0.00000 -0.00007 0.00021 0.00014 1.87946 A17 1.92521 0.00000 0.00003 0.00003 0.00006 1.92528 A18 1.91320 -0.00001 -0.00004 0.00003 -0.00001 1.91318 A19 2.17750 -0.00002 0.00004 -0.00018 -0.00014 2.17736 A20 2.01649 0.00000 -0.00001 0.00005 0.00004 2.01653 A21 2.08906 0.00002 -0.00003 0.00013 0.00010 2.08915 A22 2.12685 0.00001 0.00002 -0.00001 0.00001 2.12686 A23 2.12595 0.00000 0.00001 -0.00001 -0.00001 2.12594 A24 2.03039 -0.00001 -0.00002 0.00002 0.00000 2.03038 D1 -3.14042 -0.00002 -0.00014 -0.00050 -0.00063 -3.14106 D2 -0.01726 -0.00003 -0.00018 -0.00078 -0.00096 -0.01822 D3 0.00359 0.00000 -0.00002 0.00016 0.00014 0.00374 D4 3.12675 0.00000 -0.00006 -0.00012 -0.00018 3.12657 D5 0.10571 0.00000 0.00047 -0.00089 -0.00042 0.10529 D6 2.17218 0.00000 0.00038 -0.00059 -0.00021 2.17197 D7 -2.00914 0.00000 0.00041 -0.00078 -0.00037 -2.00951 D8 -3.05363 0.00000 0.00043 -0.00116 -0.00073 -3.05436 D9 -0.98716 0.00000 0.00035 -0.00087 -0.00052 -0.98768 D10 1.11471 -0.00001 0.00037 -0.00106 -0.00069 1.11402 D11 1.06709 0.00001 0.00019 0.00013 0.00032 1.06741 D12 -0.97749 0.00000 0.00024 -0.00003 0.00021 -0.97728 D13 -3.08798 0.00001 0.00026 0.00007 0.00033 -3.08764 D14 -1.06103 0.00000 0.00013 0.00018 0.00031 -1.06072 D15 -3.10561 0.00000 0.00017 0.00003 0.00020 -3.10540 D16 1.06709 0.00001 0.00019 0.00013 0.00032 1.06741 D17 -3.10561 0.00000 0.00017 0.00003 0.00020 -3.10540 D18 1.13300 -0.00001 0.00022 -0.00012 0.00009 1.13309 D19 -0.97749 0.00000 0.00024 -0.00003 0.00021 -0.97728 D20 -2.00914 0.00000 0.00041 -0.00078 -0.00037 -2.00951 D21 1.11471 -0.00001 0.00037 -0.00106 -0.00069 1.11402 D22 0.10571 0.00000 0.00047 -0.00089 -0.00042 0.10529 D23 -3.05363 0.00000 0.00043 -0.00116 -0.00073 -3.05436 D24 2.17218 0.00000 0.00038 -0.00059 -0.00021 2.17197 D25 -0.98716 0.00000 0.00035 -0.00087 -0.00052 -0.98768 D26 3.12675 0.00000 -0.00006 -0.00012 -0.00018 3.12657 D27 -0.01726 -0.00003 -0.00018 -0.00078 -0.00096 -0.01822 D28 0.00359 0.00000 -0.00002 0.00016 0.00014 0.00374 D29 -3.14042 -0.00002 -0.00014 -0.00050 -0.00063 -3.14106 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002533 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-9.767493D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.593836 4.009739 -4.032691 2 1 0 4.214665 4.839229 -3.747622 3 1 0 3.987538 3.030706 -3.836127 4 6 0 2.416967 4.185212 -4.595163 5 1 0 1.822416 3.329229 -4.866831 6 6 0 1.793390 5.528487 -4.883974 7 1 0 2.494204 6.324294 -4.660820 8 1 0 1.543150 5.595250 -5.939544 9 6 0 0.501944 5.743741 -4.049836 10 1 0 0.753544 5.714447 -2.996230 11 1 0 -0.183460 4.923961 -4.248547 12 6 0 -0.162470 7.054150 -4.393392 13 6 0 -0.300283 8.065865 -3.562956 14 1 0 -0.769885 8.983814 -3.861267 15 1 0 -0.524514 7.140255 -5.404090 16 1 0 0.048791 8.016963 -2.547818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073380 1.824877 0.000000 4 C 1.316125 2.092315 2.091821 0.000000 5 H 2.072875 3.042299 2.416448 1.077034 0.000000 6 C 2.504572 2.762055 3.485854 1.508857 2.199516 7 H 2.638352 2.449354 3.709163 2.141483 3.076386 8 H 3.217957 3.537384 4.120229 2.135211 2.522609 9 C 3.544975 3.833245 4.422171 2.528578 2.870714 10 H 3.470956 3.648281 4.285628 2.768054 3.214172 11 H 3.892346 4.427371 4.599101 2.725457 2.636093 12 C 4.848544 4.947949 5.806997 3.863291 4.247229 13 C 5.642426 5.552480 6.619129 4.848544 5.351791 14 H 6.619129 6.483536 7.620578 5.806997 6.301232 15 H 5.351792 5.522538 6.301232 4.247229 4.507843 16 H 5.552480 5.375131 6.483536 4.947949 5.522538 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086879 1.752468 0.000000 9 C 1.552402 2.163201 2.162673 0.000000 10 H 2.163201 2.484486 3.049719 1.083627 0.000000 11 H 2.162673 3.049719 2.508243 1.086879 1.752468 12 C 2.528578 2.768054 2.725457 1.508857 2.141483 13 C 3.544975 3.470956 3.892346 2.504572 2.638352 14 H 4.422171 4.285628 4.599101 3.485854 3.709163 15 H 2.870714 3.214172 2.636093 2.199516 3.076386 16 H 3.833245 3.648281 4.427371 2.762055 2.449354 11 12 13 14 15 11 H 0.000000 12 C 2.135211 0.000000 13 C 3.217957 1.316125 0.000000 14 H 4.120229 2.091821 1.073380 0.000000 15 H 2.522609 1.077034 2.072875 2.416448 0.000000 16 H 3.537384 2.092315 1.074592 1.824877 3.042299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821212 0.617528 0.002149 2 1 0 2.630079 1.517606 -0.552895 3 1 0 3.779988 0.547092 0.479571 4 6 0 1.929616 -0.346725 0.088512 5 1 0 2.156807 -1.234454 0.654483 6 6 0 0.558147 -0.308828 -0.539407 7 1 0 0.451631 0.575020 -1.157237 8 1 0 0.425814 -1.177114 -1.179620 9 6 0 -0.558147 -0.308828 0.539407 10 1 0 -0.451631 0.575020 1.157237 11 1 0 -0.425814 -1.177114 1.179620 12 6 0 -1.929616 -0.346725 -0.088512 13 6 0 -2.821212 0.617528 -0.002149 14 1 0 -3.779988 0.547092 -0.479571 15 1 0 -2.156807 -1.234454 -0.654483 16 1 0 -2.630079 1.517606 0.552895 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4134493 1.4221003 1.3775658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2972237775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602363 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008295 -0.000004963 -0.000030948 2 1 -0.000005554 -0.000003910 0.000010464 3 1 0.000004011 -0.000000392 0.000005886 4 6 0.000012559 0.000013697 0.000021225 5 1 0.000000053 0.000001475 -0.000000337 6 6 0.000022743 -0.000013803 -0.000009335 7 1 -0.000005874 -0.000001612 -0.000004466 8 1 -0.000001610 0.000002264 -0.000001591 9 6 -0.000023253 0.000013392 0.000008650 10 1 -0.000001766 -0.000004536 -0.000005775 11 1 0.000000495 -0.000003161 0.000000096 12 6 0.000017652 0.000010617 0.000019274 13 6 -0.000022925 -0.000020164 -0.000010908 14 1 0.000002715 0.000005805 0.000003131 15 1 0.000000404 -0.000001107 0.000000951 16 1 0.000008646 0.000006399 -0.000006318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030948 RMS 0.000011026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020903 RMS 0.000005800 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.90D-08 DEPred=-9.77D-08 R= 8.09D-01 Trust test= 8.09D-01 RLast= 2.65D-03 DXMaxT set to 6.89D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00243 0.01260 0.01877 Eigenvalues --- 0.02681 0.02681 0.03049 0.04087 0.04329 Eigenvalues --- 0.04738 0.05200 0.05368 0.08548 0.08966 Eigenvalues --- 0.12624 0.12693 0.14974 0.15980 0.15998 Eigenvalues --- 0.16000 0.16000 0.16067 0.20566 0.21358 Eigenvalues --- 0.21955 0.22000 0.26605 0.27692 0.28519 Eigenvalues --- 0.36705 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37298 0.37531 Eigenvalues --- 0.53930 0.62404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.94337007D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82406 0.17032 0.00876 -0.00014 -0.00300 Iteration 1 RMS(Cart)= 0.00019551 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 -0.00001 2.03068 R2 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R3 2.48712 -0.00001 -0.00001 -0.00001 -0.00002 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85133 0.00000 0.00001 -0.00003 -0.00002 2.85130 R6 2.04776 -0.00001 -0.00001 -0.00001 -0.00001 2.04775 R7 2.05390 0.00000 0.00001 -0.00001 0.00000 2.05390 R8 2.93361 0.00002 -0.00008 0.00018 0.00010 2.93372 R9 2.04776 -0.00001 -0.00001 -0.00001 -0.00001 2.04775 R10 2.05390 0.00000 0.00001 -0.00001 0.00000 2.05390 R11 2.85133 0.00000 0.00001 -0.00003 -0.00002 2.85130 R12 2.48712 -0.00001 -0.00001 -0.00001 -0.00002 2.48709 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R15 2.03068 0.00000 0.00000 0.00000 -0.00001 2.03068 A1 2.03038 -0.00001 0.00000 -0.00003 -0.00004 2.03034 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.12686 0.00001 0.00000 0.00004 0.00004 2.12690 A4 2.08915 -0.00001 -0.00002 0.00001 -0.00002 2.08914 A5 2.17736 0.00001 0.00003 0.00003 0.00006 2.17742 A6 2.01653 -0.00001 -0.00001 -0.00003 -0.00004 2.01649 A7 1.92528 0.00000 0.00000 0.00004 0.00004 1.92532 A8 1.91318 0.00000 0.00000 0.00000 0.00000 1.91318 A9 1.94379 0.00000 0.00001 0.00000 0.00001 1.94379 A10 1.87946 0.00000 -0.00004 0.00001 -0.00002 1.87944 A11 1.90237 0.00000 0.00001 -0.00001 -0.00001 1.90236 A12 1.89842 0.00000 0.00002 -0.00004 -0.00002 1.89840 A13 1.90237 0.00000 0.00001 -0.00001 -0.00001 1.90236 A14 1.89842 0.00000 0.00002 -0.00004 -0.00002 1.89840 A15 1.94379 0.00000 0.00001 0.00000 0.00001 1.94379 A16 1.87946 0.00000 -0.00004 0.00001 -0.00002 1.87944 A17 1.92528 0.00000 0.00000 0.00004 0.00004 1.92532 A18 1.91318 0.00000 0.00000 0.00000 0.00000 1.91318 A19 2.17736 0.00001 0.00003 0.00003 0.00006 2.17742 A20 2.01653 -0.00001 -0.00001 -0.00003 -0.00004 2.01649 A21 2.08915 -0.00001 -0.00002 0.00001 -0.00002 2.08914 A22 2.12686 0.00001 0.00000 0.00004 0.00004 2.12690 A23 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A24 2.03038 -0.00001 0.00000 -0.00003 -0.00004 2.03034 D1 -3.14106 0.00001 0.00011 0.00004 0.00015 -3.14091 D2 -0.01822 0.00001 0.00012 0.00018 0.00030 -0.01792 D3 0.00374 0.00000 -0.00003 -0.00014 -0.00017 0.00357 D4 3.12657 0.00000 -0.00002 0.00000 -0.00002 3.12655 D5 0.10529 0.00000 0.00023 -0.00008 0.00015 0.10544 D6 2.17197 0.00000 0.00018 -0.00003 0.00014 2.17212 D7 -2.00951 0.00000 0.00021 -0.00009 0.00012 -2.00939 D8 -3.05436 0.00000 0.00023 0.00006 0.00029 -3.05406 D9 -0.98768 0.00000 0.00018 0.00010 0.00029 -0.98739 D10 1.11402 0.00000 0.00022 0.00005 0.00027 1.11429 D11 1.06741 0.00000 -0.00001 -0.00001 -0.00002 1.06740 D12 -0.97728 0.00000 0.00002 0.00001 0.00003 -0.97725 D13 -3.08764 0.00000 0.00000 0.00003 0.00004 -3.08761 D14 -1.06072 0.00000 -0.00002 -0.00005 -0.00007 -1.06079 D15 -3.10540 0.00000 0.00001 -0.00004 -0.00002 -3.10543 D16 1.06741 0.00000 -0.00001 -0.00001 -0.00002 1.06740 D17 -3.10540 0.00000 0.00001 -0.00004 -0.00002 -3.10543 D18 1.13309 0.00000 0.00004 -0.00002 0.00002 1.13311 D19 -0.97728 0.00000 0.00002 0.00001 0.00003 -0.97725 D20 -2.00951 0.00000 0.00021 -0.00009 0.00012 -2.00939 D21 1.11402 0.00000 0.00022 0.00005 0.00027 1.11429 D22 0.10529 0.00000 0.00023 -0.00008 0.00015 0.10544 D23 -3.05436 0.00000 0.00023 0.00006 0.00029 -3.05406 D24 2.17197 0.00000 0.00018 -0.00003 0.00014 2.17212 D25 -0.98768 0.00000 0.00018 0.00010 0.00029 -0.98739 D26 3.12657 0.00000 -0.00002 0.00000 -0.00002 3.12655 D27 -0.01822 0.00001 0.00012 0.00018 0.00030 -0.01792 D28 0.00374 0.00000 -0.00003 -0.00014 -0.00017 0.00357 D29 -3.14106 0.00001 0.00011 0.00004 0.00015 -3.14091 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.062371D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,15) 1.077 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3323 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8073 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8601 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6997 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7535 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5388 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3102 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6172 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3707 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6854 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9979 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7713 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9979 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7713 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3707 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6854 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3102 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6172 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7535 -DE/DX = 0.0 ! ! A20 A(9,12,15) 115.5388 -DE/DX = 0.0 ! ! A21 A(13,12,15) 119.6997 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8601 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8073 -DE/DX = 0.0 ! ! A24 A(14,13,16) 116.3323 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9692 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.044 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2141 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1393 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0329 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4448 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1366 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.0018 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5898 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8287 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1582 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9938 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.909 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.7746 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9266 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1582 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9266 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9214 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9938 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -115.1366 -DE/DX = 0.0 ! ! D21 D(6,9,12,15) 63.8287 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 6.0329 -DE/DX = 0.0 ! ! D23 D(10,9,12,15) -175.0018 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 124.4448 -DE/DX = 0.0 ! ! D25 D(11,9,12,15) -56.5898 -DE/DX = 0.0 ! ! D26 D(9,12,13,14) 179.1393 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.044 -DE/DX = 0.0 ! ! D28 D(15,12,13,14) 0.2141 -DE/DX = 0.0 ! ! D29 D(15,12,13,16) -179.9692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.593836 4.009739 -4.032691 2 1 0 4.214665 4.839229 -3.747622 3 1 0 3.987538 3.030706 -3.836127 4 6 0 2.416967 4.185212 -4.595163 5 1 0 1.822416 3.329229 -4.866831 6 6 0 1.793390 5.528487 -4.883974 7 1 0 2.494204 6.324294 -4.660820 8 1 0 1.543150 5.595250 -5.939544 9 6 0 0.501944 5.743741 -4.049836 10 1 0 0.753544 5.714447 -2.996230 11 1 0 -0.183460 4.923961 -4.248547 12 6 0 -0.162470 7.054150 -4.393392 13 6 0 -0.300283 8.065865 -3.562956 14 1 0 -0.769885 8.983814 -3.861267 15 1 0 -0.524514 7.140255 -5.404090 16 1 0 0.048791 8.016963 -2.547818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073380 1.824877 0.000000 4 C 1.316125 2.092315 2.091821 0.000000 5 H 2.072875 3.042299 2.416448 1.077034 0.000000 6 C 2.504572 2.762055 3.485854 1.508857 2.199516 7 H 2.638352 2.449354 3.709163 2.141483 3.076386 8 H 3.217957 3.537384 4.120229 2.135211 2.522609 9 C 3.544975 3.833245 4.422171 2.528578 2.870714 10 H 3.470956 3.648281 4.285628 2.768054 3.214172 11 H 3.892346 4.427371 4.599101 2.725457 2.636093 12 C 4.848544 4.947949 5.806997 3.863291 4.247229 13 C 5.642426 5.552480 6.619129 4.848544 5.351791 14 H 6.619129 6.483536 7.620578 5.806997 6.301232 15 H 5.351792 5.522538 6.301232 4.247229 4.507843 16 H 5.552480 5.375131 6.483536 4.947949 5.522538 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086879 1.752468 0.000000 9 C 1.552402 2.163201 2.162673 0.000000 10 H 2.163201 2.484486 3.049719 1.083627 0.000000 11 H 2.162673 3.049719 2.508243 1.086879 1.752468 12 C 2.528578 2.768054 2.725457 1.508857 2.141483 13 C 3.544975 3.470956 3.892346 2.504572 2.638352 14 H 4.422171 4.285628 4.599101 3.485854 3.709163 15 H 2.870714 3.214172 2.636093 2.199516 3.076386 16 H 3.833245 3.648281 4.427371 2.762055 2.449354 11 12 13 14 15 11 H 0.000000 12 C 2.135211 0.000000 13 C 3.217957 1.316125 0.000000 14 H 4.120229 2.091821 1.073380 0.000000 15 H 2.522609 1.077034 2.072875 2.416448 0.000000 16 H 3.537384 2.092315 1.074592 1.824877 3.042299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821212 0.617528 0.002149 2 1 0 2.630079 1.517606 -0.552895 3 1 0 3.779988 0.547092 0.479571 4 6 0 1.929616 -0.346725 0.088512 5 1 0 2.156807 -1.234454 0.654483 6 6 0 0.558147 -0.308828 -0.539407 7 1 0 0.451631 0.575020 -1.157237 8 1 0 0.425814 -1.177114 -1.179620 9 6 0 -0.558147 -0.308828 0.539407 10 1 0 -0.451631 0.575020 1.157237 11 1 0 -0.425814 -1.177114 1.179620 12 6 0 -1.929616 -0.346725 -0.088512 13 6 0 -2.821212 0.617528 -0.002149 14 1 0 -3.779988 0.547092 -0.479571 15 1 0 -2.156807 -1.234454 -0.654483 16 1 0 -2.630079 1.517606 0.552895 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4134493 1.4221003 1.3775658 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27887 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43977 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60504 0.86231 0.89316 0.93990 Alpha virt. eigenvalues -- 0.94999 0.97507 0.99923 1.01451 1.02002 Alpha virt. eigenvalues -- 1.08620 1.10572 1.12083 1.12151 1.12705 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38629 1.39103 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62023 1.64195 1.73400 Alpha virt. eigenvalues -- 1.73435 1.79835 1.99836 2.14840 2.23389 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194371 0.399770 0.396081 0.545286 -0.040746 -0.079774 2 H 0.399770 0.468195 -0.021611 -0.054731 0.002313 -0.001870 3 H 0.396081 -0.021611 0.466463 -0.051329 -0.002132 0.002631 4 C 0.545286 -0.054731 -0.051329 5.269494 0.397885 0.272582 5 H -0.040746 0.002313 -0.002132 0.397885 0.460064 -0.040291 6 C -0.079774 -0.001870 0.002631 0.272582 -0.040291 5.464885 7 H 0.001736 0.002200 0.000057 -0.047378 0.002134 0.389217 8 H 0.000965 0.000058 -0.000062 -0.048103 -0.000487 0.385495 9 C 0.000820 0.000055 -0.000068 -0.081860 -0.000070 0.233675 10 H 0.000843 0.000054 -0.000009 0.000414 0.000191 -0.042669 11 H 0.000192 0.000004 0.000000 0.000339 0.001577 -0.050091 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081860 13 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000820 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 15 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001736 0.000965 0.000820 0.000843 0.000192 -0.000035 2 H 0.002200 0.000058 0.000055 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047378 -0.048103 -0.081860 0.000414 0.000339 0.004570 5 H 0.002134 -0.000487 -0.000070 0.000191 0.001577 -0.000063 6 C 0.389217 0.385495 0.233675 -0.042669 -0.050091 -0.081860 7 H 0.488035 -0.022512 -0.042669 -0.001120 0.003074 0.000414 8 H -0.022512 0.512172 -0.050091 0.003074 -0.000965 0.000339 9 C -0.042669 -0.050091 5.464885 0.389217 0.385495 0.272582 10 H -0.001120 0.003074 0.389217 0.488035 -0.022512 -0.047378 11 H 0.003074 -0.000965 0.385495 -0.022512 0.512172 -0.048103 12 C 0.000414 0.000339 0.272582 -0.047378 -0.048103 5.269494 13 C 0.000843 0.000192 -0.079774 0.001736 0.000965 0.545286 14 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051329 15 H 0.000191 0.001577 -0.040291 0.002134 -0.000487 0.397885 16 H 0.000054 0.000004 -0.001870 0.002200 0.000058 -0.054731 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000035 0.000001 -0.000063 -0.000002 5 H 0.000000 0.000000 0.000002 0.000000 6 C 0.000820 -0.000068 -0.000070 0.000055 7 H 0.000843 -0.000009 0.000191 0.000054 8 H 0.000192 0.000000 0.001577 0.000004 9 C -0.079774 0.002631 -0.040291 -0.001870 10 H 0.001736 0.000057 0.002134 0.002200 11 H 0.000965 -0.000062 -0.000487 0.000058 12 C 0.545286 -0.051329 0.397885 -0.054731 13 C 5.194371 0.396081 -0.040746 0.399770 14 H 0.396081 0.466463 -0.002132 -0.021611 15 H -0.040746 -0.002132 0.460064 0.002313 16 H 0.399770 -0.021611 0.002313 0.468195 Mulliken charges: 1 1 C -0.419509 2 H 0.205566 3 H 0.209978 4 C -0.207069 5 H 0.219624 6 C -0.452667 7 H 0.225732 8 H 0.218344 9 C -0.452667 10 H 0.225732 11 H 0.218344 12 C -0.207069 13 C -0.419509 14 H 0.209978 15 H 0.219624 16 H 0.205566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003964 4 C 0.012555 6 C -0.008591 9 C -0.008591 12 C 0.012555 13 C -0.003964 Electronic spatial extent (au): = 894.9225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1937 YY= -37.1317 ZZ= -40.7036 XY= 0.0000 XZ= 1.8693 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1840 YY= 1.8780 ZZ= -1.6940 XY= 0.0000 XZ= 1.8693 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0834 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8085 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7232 YYZ= 0.0000 XYZ= -5.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2643 YYYY= -120.6577 ZZZZ= -94.9210 XXXY= 0.0000 XXXZ= 41.5726 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2339 ZZZY= 0.0000 XXYY= -185.2461 XXZZ= -198.6905 YYZZ= -33.6459 XXYZ= 0.0000 YYXZ= -1.9419 ZZXY= 0.0000 N-N= 2.132972237775D+02 E-N=-9.647750820271D+02 KE= 2.312828238260D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|VR813|09-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ant i||0,1|C,3.5938355065,4.0097388763,-4.0326906224|H,4.2146648759,4.8392 293456,-3.7476215417|H,3.9875380161,3.0307056815,-3.8361266517|C,2.416 9672292,4.1852117851,-4.5951629365|H,1.8224164248,3.3292286942,-4.8668 310797|C,1.7933897418,5.5284865486,-4.8839743148|H,2.4942037334,6.3242 936548,-4.6608201491|H,1.543149991,5.5952500325,-5.9395441907|C,0.5019 444382,5.7437410952,-4.0498363239|H,0.7535438707,5.7144465474,-2.99622 98804|H,-0.1834602045,4.9239609485,-4.248547284|C,-0.1624699545,7.0541 498789,-4.3933917347|C,-0.3002831844,8.0658654536,-3.5629557662|H,-0.7 698852562,8.9838138609,-3.8612671351|H,-0.5245143241,7.1402548953,-5.4 040900534|H,0.0487906161,8.0169634715,-2.5478183356||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6926024|RMSD=8.265e-009|RMSF=1.103e-005|Dipo le=-0.0428711,-0.0345031,-0.0574709|Quadrupole=-0.8794662,0.9054538,-0 .0259877,0.0234451,1.6835163,0.2771613|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:55:20 2015.