Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4436. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88528 1.72456 -0.91775 C -0.76631 2.11665 -0.26145 H -2.63138 2.445 -1.18081 H -2.02267 0.69454 -1.17287 H -0.62892 3.14667 -0.00632 C 0.30752 1.07975 0.11717 H 1.2688 1.54954 0.12809 H 0.09352 0.68271 1.08746 C 0.30579 -0.06185 -0.91644 H -0.6555 -0.53164 -0.92737 H 0.51978 0.3352 -1.88673 C 1.37962 -1.09874 -0.53783 C 1.99503 -1.82107 -1.50534 H 1.63981 -1.24888 0.48914 H 2.74113 -2.54151 -1.24228 H 1.73483 -1.67093 -2.53231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 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(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 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(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885279 1.724557 -0.917751 2 6 0 -0.766308 2.116649 -0.261447 3 1 0 -2.631378 2.444998 -1.180812 4 1 0 -2.022666 0.694539 -1.172873 5 1 0 -0.628922 3.146667 -0.006323 6 6 0 0.307516 1.079753 0.117166 7 1 0 1.268804 1.549545 0.128094 8 1 0 0.093523 0.682710 1.087457 9 6 0 0.305792 -0.061848 -0.916442 10 1 0 -0.655497 -0.531640 -0.927369 11 1 0 0.519784 0.335195 -1.886732 12 6 0 1.379616 -1.098744 -0.537829 13 6 0 1.995029 -1.821065 -1.505345 14 1 0 1.639813 -1.248876 0.489136 15 1 0 2.741128 -2.541506 -1.242283 16 1 0 1.734833 -1.670931 -2.532310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.327561 2.148263 4.210284 3.641061 2.483995 8 H 3.003658 2.148263 3.959266 3.096367 2.790944 9 C 2.827019 2.514809 3.870547 2.461624 3.463607 10 H 2.569607 2.732978 3.581719 1.852819 3.791962 11 H 2.941697 2.732978 3.857385 2.665104 3.572092 12 C 4.333003 3.875582 5.390697 3.898034 4.726546 13 C 5.288998 4.967682 6.301449 4.751913 5.814684 14 H 4.821506 4.204707 5.888677 4.466867 4.971262 15 H 6.301449 5.912914 7.330268 5.759387 6.726080 16 H 5.219325 5.075263 6.150709 4.643525 5.931037 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 3.815302 4.075197 2.509019 3.003658 14 H 2.708485 2.845902 2.545589 2.272510 2.790944 15 H 4.569911 4.558768 4.778395 3.490808 3.959267 16 H 4.077158 4.203141 4.619116 2.691159 3.096369 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432624 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394066 -0.845035 0.157150 2 6 0 -2.042289 0.397607 -0.253533 3 1 0 -3.383491 -1.208917 -0.025958 4 1 0 -1.682388 -1.462282 0.664516 5 1 0 -2.753968 1.014855 -0.760897 6 6 0 -0.618258 0.921326 0.010007 7 1 0 -0.341590 1.607019 -0.763414 8 1 0 -0.591285 1.420786 0.955899 9 6 0 0.368758 -0.260692 0.025317 10 1 0 0.092090 -0.946385 0.798738 11 1 0 0.341786 -0.760152 -0.920575 12 6 0 1.792790 0.263027 0.288857 13 6 0 2.861878 -0.393654 -0.223382 14 1 0 1.938115 1.145392 0.876405 15 1 0 3.851302 -0.029772 -0.040274 16 1 0 2.716553 -1.276017 -0.810933 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734601 1.5850095 1.4496750 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 215.1870965288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-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=4722676. 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) = -231.676370029 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244900 0.532715 0.394556 0.399307 -0.039914 -0.084871 2 C 0.532715 5.279225 -0.048973 -0.053773 0.402481 0.275600 3 H 0.394556 -0.048973 0.459104 -0.018584 -0.001488 0.002501 4 H 0.399307 -0.053773 -0.018584 0.460743 0.001856 -0.002230 5 H -0.039914 0.402481 -0.001488 0.001856 0.442208 -0.030937 6 C -0.084871 0.275600 0.002501 -0.002230 -0.030937 5.448676 7 H 0.002730 -0.044020 -0.000039 0.000051 -0.001618 0.385909 8 H -0.000627 -0.043581 -0.000065 0.000176 0.000649 0.385192 9 C -0.015897 -0.076482 0.000215 -0.001222 0.002025 0.245789 10 H -0.003166 -0.002173 0.000042 0.002530 -0.000009 -0.046155 11 H 0.001991 0.000466 -0.000044 -0.000202 0.000001 -0.043675 12 C 0.000225 0.004818 -0.000001 0.000121 -0.000028 -0.080433 13 C -0.000001 -0.000079 0.000000 -0.000005 0.000000 0.002982 14 H -0.000003 0.000015 0.000000 -0.000002 -0.000001 -0.002174 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000026 7 8 9 10 11 12 1 C 0.002730 -0.000627 -0.015897 -0.003166 0.001991 0.000225 2 C -0.044020 -0.043581 -0.076482 -0.002173 0.000466 0.004818 3 H -0.000039 -0.000065 0.000215 0.000042 -0.000044 -0.000001 4 H 0.000051 0.000176 -0.001222 0.002530 -0.000202 0.000121 5 H -0.001618 0.000649 0.002025 -0.000009 0.000001 -0.000028 6 C 0.385909 0.385192 0.245789 -0.046155 -0.043675 -0.080433 7 H 0.496924 -0.024720 -0.042307 0.003261 -0.001717 -0.001053 8 H -0.024720 0.495507 -0.046408 -0.001967 0.003068 0.000065 9 C -0.042307 -0.046408 5.457134 0.384190 0.391281 0.272857 10 H 0.003261 -0.001967 0.384190 0.499943 -0.023026 -0.048421 11 H -0.001717 0.003068 0.391281 -0.023026 0.474860 -0.042722 12 C -0.001053 0.000065 0.272857 -0.048421 -0.042722 5.282184 13 C 0.000155 0.000054 -0.085469 -0.000918 -0.000290 0.540960 14 H 0.000435 0.001733 -0.032551 0.001068 0.001674 0.397980 15 H -0.000003 0.000001 0.002657 -0.000061 0.000064 -0.051101 16 H 0.000007 0.000001 -0.001481 0.000269 0.001585 -0.054246 13 14 15 16 1 C -0.000001 -0.000003 0.000000 0.000000 2 C -0.000079 0.000015 0.000000 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000005 -0.000002 0.000000 0.000000 5 H 0.000000 -0.000001 0.000000 0.000000 6 C 0.002982 -0.002174 -0.000072 0.000026 7 H 0.000155 0.000435 -0.000003 0.000007 8 H 0.000054 0.001733 0.000001 0.000001 9 C -0.085469 -0.032551 0.002657 -0.001481 10 H -0.000918 0.001068 -0.000061 0.000269 11 H -0.000290 0.001674 0.000064 0.001585 12 C 0.540960 0.397980 -0.051101 -0.054246 13 C 5.213583 -0.038723 0.393831 0.400378 14 H -0.038723 0.447491 -0.001325 0.001986 15 H 0.393831 -0.001325 0.465545 -0.019003 16 H 0.400378 0.001986 -0.019003 0.463029 Mulliken charges: 1 1 C -0.431945 2 C -0.226238 3 H 0.212777 4 H 0.211234 5 H 0.224772 6 C -0.456130 7 H 0.226006 8 H 0.230923 9 C -0.454331 10 H 0.234594 11 H 0.236685 12 C -0.221206 13 C -0.426459 14 H 0.222398 15 H 0.209468 16 H 0.207450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007934 2 C -0.001466 6 C 0.000799 9 C 0.016949 12 C 0.001192 13 C -0.009540 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5381 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1779 YYY= 0.1772 ZZZ= 0.0842 XYY= -1.3481 XXY= 0.4411 XXZ= -4.6547 XZZ= 0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= 6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2395 YYYY= -160.2073 ZZZZ= -72.0122 XXXY= 10.3842 XXXZ= 15.8390 YYYX= 0.1434 YYYZ= 0.1179 ZZZX= 0.6724 ZZZY= 1.4253 XXYY= -178.5090 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5531 YYXZ= -0.9546 ZZXY= -2.1200 N-N= 2.151870965288D+02 E-N=-9.684523383964D+02 KE= 2.311437172157D+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 0.038767772 0.023778942 0.025301095 2 6 -0.034945597 -0.029605356 -0.020698463 3 1 -0.004100665 -0.002156457 -0.001989076 4 1 -0.008232854 0.005126550 -0.002856252 5 1 0.002305320 0.001746654 0.002428401 6 6 -0.019207725 0.015714096 -0.019851095 7 1 0.009394243 0.003070966 0.002229606 8 1 0.000163665 -0.002589013 0.011271639 9 6 0.026035881 -0.011681312 0.027530362 10 1 -0.003964571 -0.006742841 -0.000156221 11 1 -0.000195170 0.001837416 -0.008104318 12 6 0.010931208 -0.019557263 -0.055026765 13 6 -0.019451493 0.025256286 0.044099938 14 1 -0.002412938 0.001364640 0.003852883 15 1 0.001840939 -0.002952376 -0.004640917 16 1 0.003071984 -0.002610932 -0.003390816 ------------------------------------------------------------------- Cartesian Forces: Max 0.055026765 RMS 0.017618841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042848599 RMS 0.011172870 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=-2.78745283D-02 EMin= 2.36824039D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476677 RMS(Int)= 0.01175344 Iteration 2 RMS(Cart)= 0.01690151 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016982 RMS(Int)= 0.00061924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R2 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R3 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 R4 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R5 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R6 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R7 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R8 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R9 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R10 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R11 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R12 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R13 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R14 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R15 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 A1 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A2 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A3 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 A4 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A5 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A6 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A7 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A8 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A9 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A10 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A11 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A12 1.91063 -0.00747 0.00000 -0.01290 -0.01549 1.89515 A13 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A14 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A15 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A16 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A17 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A18 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A19 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A20 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A21 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A22 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A23 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A24 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 D1 0.00000 0.00016 0.00000 0.00674 0.00685 0.00685 D2 3.14159 -0.00100 0.00000 -0.02166 -0.02177 3.11982 D3 -3.14159 0.00100 0.00000 0.02172 0.02183 -3.11976 D4 0.00000 -0.00016 0.00000 -0.00668 -0.00679 -0.00679 D5 2.61799 0.00472 0.00000 0.05984 0.05915 2.67715 D6 -1.57080 -0.00397 0.00000 -0.01656 -0.01653 -1.58732 D7 0.52360 0.00251 0.00000 0.04826 0.04867 0.57227 D8 -0.52360 0.00356 0.00000 0.03144 0.03091 -0.49268 D9 1.57080 -0.00513 0.00000 -0.04496 -0.04477 1.52603 D10 -2.61799 0.00135 0.00000 0.01986 0.02043 -2.59756 D11 -1.04720 -0.00200 0.00000 -0.04231 -0.04284 -1.09004 D12 1.04720 -0.00222 0.00000 -0.04533 -0.04608 1.00112 D13 3.14159 -0.00154 0.00000 -0.04112 -0.04196 3.09964 D14 -3.14159 -0.00399 0.00000 -0.05502 -0.05435 3.08724 D15 -1.04720 -0.00421 0.00000 -0.05803 -0.05758 -1.10478 D16 1.04720 -0.00353 0.00000 -0.05382 -0.05346 0.99373 D17 1.04720 0.00325 0.00000 0.01837 0.01876 1.06596 D18 3.14159 0.00304 0.00000 0.01535 0.01552 -3.12607 D19 -1.04720 0.00372 0.00000 0.01956 0.01964 -1.02755 D20 -2.61799 0.00155 0.00000 0.02980 0.02967 -2.58833 D21 0.52360 0.00169 0.00000 0.03315 0.03299 0.55659 D22 1.57080 -0.00172 0.00000 0.00385 0.00422 1.57501 D23 -1.57080 -0.00158 0.00000 0.00721 0.00754 -1.56325 D24 -0.52360 0.00233 0.00000 0.03780 0.03761 -0.48599 D25 2.61799 0.00247 0.00000 0.04116 0.04093 2.65893 D26 3.14159 0.00044 0.00000 0.00833 0.00835 -3.13324 D27 0.00000 0.00059 0.00000 0.01094 0.01096 0.01096 D28 0.00000 0.00030 0.00000 0.00497 0.00495 0.00495 D29 -3.14159 0.00045 0.00000 0.00758 0.00756 -3.13403 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.711547 0.001800 NO RMS Displacement 0.207533 0.001200 NO Predicted change in Energy=-1.563315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026072 1.944950 -0.838747 2 6 0 -0.836567 2.094957 -0.288570 3 1 0 -2.669247 2.794083 -0.963089 4 1 0 -2.399201 1.000809 -1.163446 5 1 0 -0.570650 3.087882 0.020272 6 6 0 0.225483 1.012018 0.005421 7 1 0 1.190198 1.503479 -0.000919 8 1 0 0.056223 0.635791 1.008321 9 6 0 0.326653 -0.196314 -0.966262 10 1 0 -0.592155 -0.760958 -0.961963 11 1 0 0.511066 0.167866 -1.966522 12 6 0 1.457634 -1.140378 -0.571348 13 6 0 2.152023 -1.843737 -1.440314 14 1 0 1.683227 -1.225202 0.475035 15 1 0 2.935868 -2.503260 -1.121836 16 1 0 1.951304 -1.771984 -2.491696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319136 0.000000 3 H 1.072456 2.074240 0.000000 4 H 1.065860 2.098665 1.824528 0.000000 5 H 2.040211 1.073310 2.336114 3.016730 0.000000 6 C 2.579241 1.545037 3.534577 2.873211 2.223345 7 H 3.352797 2.130813 4.181716 3.806301 2.368832 8 H 3.075957 2.146663 3.996607 3.298320 2.716976 9 C 3.183801 2.657493 4.232954 2.983666 3.544622 10 H 3.064840 2.944393 4.117358 2.531765 3.972256 11 H 3.296510 2.888826 4.244795 3.131833 3.693772 12 C 4.661219 3.976269 5.715295 4.450892 4.726747 13 C 5.672082 5.076563 6.706845 5.374173 5.819547 14 H 5.053196 4.237441 6.096464 4.930107 4.887684 15 H 6.669900 6.005763 7.713907 6.383039 6.697831 16 H 5.689233 5.251592 6.673463 5.327243 6.023996 6 7 8 9 10 6 C 0.000000 7 H 1.082704 0.000000 8 H 1.084437 1.748527 0.000000 9 C 1.553856 2.137029 2.159748 0.000000 10 H 2.178946 3.037773 2.500664 1.078448 0.000000 11 H 2.163956 2.471573 3.045575 1.080349 1.757541 12 C 2.546304 2.717884 2.759364 1.525232 2.120890 13 C 3.735912 3.768398 4.066479 2.504137 2.988602 14 H 2.711218 2.813415 2.528800 2.230749 2.730906 15 H 4.579745 4.511959 4.762727 3.486288 3.938035 16 H 4.118825 4.184723 4.651756 2.729318 3.135513 11 12 13 14 15 11 H 0.000000 12 C 2.134011 0.000000 13 C 2.648807 1.316051 0.000000 14 H 3.045619 1.073781 2.066620 0.000000 15 H 3.705141 2.084624 1.072759 2.398445 0.000000 16 H 2.472471 2.080955 1.072773 3.028586 1.838654 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 -2.685320 -0.707583 0.115157 2 6 0 -2.060314 0.398179 -0.240903 3 1 0 -3.722924 -0.836486 -0.123429 4 1 0 -2.208438 -1.495308 0.651935 5 1 0 -2.643049 1.134653 -0.760539 6 6 0 -0.590554 0.794432 0.023538 7 1 0 -0.299122 1.477228 -0.764565 8 1 0 -0.550489 1.339305 0.960294 9 6 0 0.476129 -0.334822 0.061481 10 1 0 0.269245 -1.021343 0.867048 11 1 0 0.454736 -0.874005 -0.874455 12 6 0 1.878807 0.225558 0.273143 13 6 0 2.963912 -0.328708 -0.224176 14 1 0 1.966755 1.117885 0.863925 15 1 0 3.934490 0.092177 -0.046283 16 1 0 2.902845 -1.216442 -0.823376 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960955 1.4249660 1.3358238 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 212.3076944446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.007526 0.003342 0.009733 Ang= -1.46 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=4722450. 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) = -231.685300788 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0020 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 0.008263845 0.000183116 0.004019437 2 6 0.002004076 -0.010459082 -0.002706030 3 1 -0.002154606 -0.000873259 -0.001088400 4 1 -0.002136123 -0.004837111 -0.003066922 5 1 0.004820438 0.000619593 0.002177139 6 6 -0.004738085 0.006942335 -0.004798169 7 1 0.001602877 0.000539525 0.002681756 8 1 0.000732267 0.000481407 0.002310001 9 6 0.002416335 0.003360727 0.005779234 10 1 -0.006268705 0.000238049 -0.000714770 11 1 -0.002885101 0.000084204 -0.002644194 12 6 -0.001538756 0.004186350 -0.003594981 13 6 -0.000663754 0.002263754 0.003332637 14 1 -0.001977321 0.000167192 0.002482640 15 1 0.000175658 -0.001122930 -0.002270840 16 1 0.002346955 -0.001773871 -0.001898536 ------------------------------------------------------------------- Cartesian Forces: Max 0.010459082 RMS 0.003450151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018066519 RMS 0.004207051 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50642533D-03 EMin= 2.35980347D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315107 RMS(Int)= 0.00289772 Iteration 2 RMS(Cart)= 0.00450972 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R2 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R3 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 R4 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R5 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R6 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R7 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R8 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R9 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R10 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R11 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R12 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R13 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R14 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R15 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 A1 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A2 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A3 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 A4 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A5 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A6 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A7 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A8 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A9 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A10 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A11 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A12 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A13 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A14 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A15 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A16 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A17 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A18 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A19 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A20 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A21 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A22 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A23 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A24 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 D1 0.00685 -0.00015 -0.00153 -0.01562 -0.01745 -0.01060 D2 3.11982 0.00015 0.00487 0.01625 0.02141 3.14123 D3 -3.11976 -0.00116 -0.00489 -0.04219 -0.04737 3.11606 D4 -0.00679 -0.00086 0.00152 -0.01033 -0.00851 -0.01530 D5 2.67715 -0.00098 -0.01324 -0.11956 -0.13251 2.54464 D6 -1.58732 0.00023 0.00370 -0.12456 -0.12087 -1.70819 D7 0.57227 -0.00180 -0.01089 -0.14557 -0.15614 0.41614 D8 -0.49268 -0.00055 -0.00692 -0.08738 -0.09442 -0.58710 D9 1.52603 0.00067 0.01002 -0.09238 -0.08278 1.44325 D10 -2.59756 -0.00136 -0.00457 -0.11340 -0.11805 -2.71561 D11 -1.09004 0.00193 0.00959 0.08437 0.09385 -0.99619 D12 1.00112 -0.00011 0.01031 0.05823 0.06854 1.06966 D13 3.09964 0.00081 0.00939 0.07363 0.08300 -3.10055 D14 3.08724 0.00159 0.01216 0.06248 0.07463 -3.12131 D15 -1.10478 -0.00045 0.01288 0.03634 0.04932 -1.05546 D16 0.99373 0.00047 0.01196 0.05174 0.06378 1.05752 D17 1.06596 -0.00021 -0.00420 0.05930 0.05503 1.12099 D18 -3.12607 -0.00225 -0.00347 0.03316 0.02972 -3.09636 D19 -1.02755 -0.00133 -0.00440 0.04856 0.04418 -0.98337 D20 -2.58833 0.00021 -0.00664 0.04958 0.04300 -2.54533 D21 0.55659 0.00054 -0.00738 0.06459 0.05720 0.61379 D22 1.57501 0.00129 -0.00094 0.04997 0.04903 1.62405 D23 -1.56325 0.00162 -0.00169 0.06498 0.06324 -1.50001 D24 -0.48599 0.00043 -0.00841 0.05690 0.04852 -0.43748 D25 2.65893 0.00077 -0.00916 0.07191 0.06272 2.72165 D26 -3.13324 0.00065 -0.00187 0.01960 0.01778 -3.11547 D27 0.01096 0.00049 -0.00245 0.01538 0.01297 0.02393 D28 0.00495 0.00030 -0.00111 0.00422 0.00307 0.00802 D29 -3.13403 0.00014 -0.00169 0.00000 -0.00173 -3.13576 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.304482 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965049 1.859243 -0.862680 2 6 0 -0.824714 2.070464 -0.248833 3 1 0 -2.675018 2.654373 -0.990035 4 1 0 -2.238076 0.907353 -1.272916 5 1 0 -0.611914 3.060582 0.115683 6 6 0 0.279881 1.059601 0.012032 7 1 0 1.234440 1.574434 -0.045385 8 1 0 0.163965 0.691005 1.029345 9 6 0 0.309646 -0.148029 -0.952780 10 1 0 -0.644597 -0.664007 -0.924622 11 1 0 0.470904 0.209186 -1.963209 12 6 0 1.407540 -1.126562 -0.577332 13 6 0 2.099137 -1.833443 -1.439948 14 1 0 1.599650 -1.239589 0.475756 15 1 0 2.850572 -2.530654 -1.121966 16 1 0 1.939419 -1.743955 -2.498772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312169 0.000000 3 H 1.073549 2.077007 0.000000 4 H 1.071882 2.097419 1.822915 0.000000 5 H 2.057033 1.076331 2.375714 3.034634 0.000000 6 C 2.538554 1.519877 3.504121 2.830968 2.193163 7 H 3.314485 2.127804 4.164432 3.743019 2.375626 8 H 3.078512 2.124649 3.999066 3.334218 2.655496 9 C 3.035045 2.589214 4.094273 2.776186 3.505149 10 H 2.848547 2.822493 3.890827 2.264874 3.867282 11 H 3.141293 2.842898 4.101565 2.881409 3.691171 12 C 4.513403 3.913035 5.579702 4.232158 4.700067 13 C 5.521483 5.020772 6.567760 5.133349 5.807001 14 H 4.909302 4.166416 5.965256 4.732373 4.848932 15 H 6.521398 5.953182 7.578526 6.143046 6.691973 16 H 5.559199 5.220388 6.550924 5.097413 6.035581 6 7 8 9 10 6 C 0.000000 7 H 1.086062 0.000000 8 H 1.088222 1.755394 0.000000 9 C 1.546001 2.155339 2.157318 0.000000 10 H 2.168596 3.051959 2.511538 1.085176 0.000000 11 H 2.158998 2.474860 3.046595 1.083777 1.756552 12 C 2.529480 2.758316 2.726067 1.517846 2.132096 13 C 3.713171 3.782345 4.026803 2.506038 3.026750 14 H 2.691302 2.885081 2.468775 2.212765 2.707213 15 H 4.558984 4.541218 4.714349 3.487381 3.967307 16 H 4.113165 4.186622 4.639922 2.755581 3.212689 11 12 13 14 15 11 H 0.000000 12 C 2.140599 0.000000 13 C 2.664071 1.312286 0.000000 14 H 3.053124 1.076418 2.066899 0.000000 15 H 3.725216 2.085772 1.073252 2.405072 0.000000 16 H 2.501624 2.087104 1.074535 3.036057 1.828849 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 -2.571047 -0.753121 0.115253 2 6 0 -2.042899 0.405907 -0.200184 3 1 0 -3.612449 -0.947070 -0.059028 4 1 0 -2.002451 -1.555578 0.541509 5 1 0 -2.673979 1.154830 -0.646660 6 6 0 -0.596682 0.836867 -0.019202 7 1 0 -0.330858 1.494478 -0.841647 8 1 0 -0.531442 1.414997 0.900437 9 6 0 0.431521 -0.315839 0.045492 10 1 0 0.170432 -0.995943 0.849793 11 1 0 0.404013 -0.868335 -0.886476 12 6 0 1.835094 0.210280 0.284318 13 6 0 2.924121 -0.326684 -0.213463 14 1 0 1.913595 1.074133 0.921712 15 1 0 3.897262 0.069906 0.004672 16 1 0 2.885233 -1.185877 -0.857589 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117713 1.4914388 1.3853401 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 214.2449094684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003230 -0.000626 -0.003415 Ang= -0.54 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=4722646. 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) = -231.688041562 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003201524 -0.000245685 -0.003200102 2 6 0.007842194 0.001220877 0.000352766 3 1 -0.000874647 -0.000838496 -0.000115696 4 1 -0.000757838 -0.000571059 -0.000015982 5 1 -0.000840596 -0.000197988 0.001847907 6 6 -0.003623274 0.000222030 -0.001649626 7 1 -0.000235531 -0.001453901 0.001279030 8 1 0.002295299 0.000865815 0.000370640 9 6 0.002713229 0.001215283 0.002351815 10 1 -0.000251899 0.000381484 0.000717149 11 1 -0.001869923 -0.000808262 -0.000527321 12 6 -0.004101790 0.003031119 0.001813870 13 6 0.002981892 -0.001613896 -0.002572408 14 1 -0.001165879 -0.000526955 0.000461975 15 1 0.000308217 -0.000093564 -0.000798065 16 1 0.000782068 -0.000586801 -0.000315952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007842194 RMS 0.001971947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006026066 RMS 0.001346966 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07139401D-03 EMin= 1.91962113D-03 Quartic linear search produced a step of 0.19729. Iteration 1 RMS(Cart)= 0.10937866 RMS(Int)= 0.00392605 Iteration 2 RMS(Cart)= 0.00700543 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R2 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R3 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 R4 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R5 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R6 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R7 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R8 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R9 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R10 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R11 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R12 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R13 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R14 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R15 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 A1 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A2 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A3 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 A4 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A5 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A6 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A7 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A8 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A9 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A10 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A11 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A12 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A13 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A14 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A15 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A16 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A17 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A18 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A19 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A20 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A21 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A22 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A23 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A24 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 D1 -0.01060 -0.00005 -0.00344 0.01248 0.00906 -0.00154 D2 3.14123 -0.00079 0.00422 -0.04458 -0.04037 3.10085 D3 3.11606 0.00076 -0.00935 0.04449 0.03516 -3.13197 D4 -0.01530 0.00002 -0.00168 -0.01257 -0.01427 -0.02957 D5 2.54464 -0.00018 -0.02614 -0.09819 -0.12438 2.42026 D6 -1.70819 -0.00051 -0.02385 -0.11198 -0.13586 -1.84405 D7 0.41614 -0.00018 -0.03080 -0.09783 -0.12861 0.28752 D8 -0.58710 -0.00089 -0.01863 -0.15313 -0.17177 -0.75887 D9 1.44325 -0.00122 -0.01633 -0.16692 -0.18325 1.26000 D10 -2.71561 -0.00089 -0.02329 -0.15277 -0.17600 -2.89160 D11 -0.99619 -0.00015 0.01852 -0.07493 -0.05648 -1.05267 D12 1.06966 -0.00091 0.01352 -0.08853 -0.07504 0.99462 D13 -3.10055 -0.00032 0.01638 -0.07569 -0.05935 3.12329 D14 -3.12131 -0.00029 0.01472 -0.07725 -0.06251 3.09937 D15 -1.05546 -0.00105 0.00973 -0.09084 -0.08107 -1.13653 D16 1.05752 -0.00046 0.01258 -0.07800 -0.06538 0.99214 D17 1.12099 0.00062 0.01086 -0.05542 -0.04457 1.07641 D18 -3.09636 -0.00014 0.00586 -0.06901 -0.06313 3.12370 D19 -0.98337 0.00045 0.00872 -0.05617 -0.04744 -1.03081 D20 -2.54533 0.00071 0.00848 0.18724 0.19570 -2.34964 D21 0.61379 0.00056 0.01128 0.17475 0.18602 0.79981 D22 1.62405 0.00082 0.00967 0.18912 0.19878 1.82283 D23 -1.50001 0.00067 0.01248 0.17662 0.18911 -1.31091 D24 -0.43748 0.00121 0.00957 0.19797 0.20756 -0.22992 D25 2.72165 0.00106 0.01237 0.18547 0.19788 2.91953 D26 -3.11547 -0.00023 0.00351 -0.01274 -0.00924 -3.12471 D27 0.02393 0.00004 0.00256 -0.00245 0.00010 0.02403 D28 0.00802 -0.00008 0.00061 0.00008 0.00070 0.00872 D29 -3.13576 0.00018 -0.00034 0.01037 0.01004 -3.12572 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.380022 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903864 1.867270 -0.935201 2 6 0 -0.791193 2.072826 -0.263841 3 1 0 -2.637814 2.642476 -1.051331 4 1 0 -2.145757 0.925330 -1.391034 5 1 0 -0.615244 3.040583 0.176087 6 6 0 0.294842 1.059386 0.014724 7 1 0 1.261478 1.537816 -0.110314 8 1 0 0.231827 0.756673 1.059225 9 6 0 0.237222 -0.197286 -0.876920 10 1 0 -0.712039 -0.704168 -0.723523 11 1 0 0.281525 0.102697 -1.918508 12 6 0 1.364114 -1.157518 -0.565112 13 6 0 2.114309 -1.761268 -1.462193 14 1 0 1.533573 -1.344084 0.482580 15 1 0 2.892282 -2.446366 -1.183139 16 1 0 1.990525 -1.594365 -2.517162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315680 0.000000 3 H 1.073831 2.086780 0.000000 4 H 1.074033 2.102892 1.818270 0.000000 5 H 2.066922 1.077519 2.399132 3.045099 0.000000 6 C 2.527715 1.511334 3.499017 2.819690 2.186191 7 H 3.287608 2.126797 4.160560 3.691156 2.421243 8 H 3.126074 2.128223 4.030575 3.418350 2.591082 9 C 2.974901 2.566498 4.044811 2.683872 3.509888 10 H 2.842103 2.815896 3.875060 2.270767 3.852509 11 H 2.975993 2.787482 3.965478 2.616611 3.717888 12 C 4.468332 3.895027 5.540017 4.164085 4.700136 13 C 5.439644 4.957648 6.491875 5.036967 5.761266 14 H 4.913133 4.199638 5.970428 4.711490 4.892510 15 H 6.455381 5.902220 7.516359 6.065756 6.652582 16 H 5.445346 5.124813 6.443680 4.972511 5.960400 6 7 8 9 10 6 C 0.000000 7 H 1.085778 0.000000 8 H 1.089306 1.743040 0.000000 9 C 1.541939 2.155774 2.158407 0.000000 10 H 2.160774 3.049145 2.490608 1.086994 0.000000 11 H 2.157040 2.507875 3.049106 1.084831 1.751054 12 C 2.528679 2.735361 2.754028 1.512996 2.130970 13 C 3.667129 3.665904 4.030051 2.512377 3.106660 14 H 2.744087 2.954811 2.537763 2.200889 2.628108 15 H 4.524585 4.436686 4.729236 3.493061 4.029594 16 H 4.040816 4.016838 4.627196 2.777823 3.363547 11 12 13 14 15 11 H 0.000000 12 C 2.142854 0.000000 13 C 2.653618 1.316078 0.000000 14 H 3.070183 1.077582 2.072062 0.000000 15 H 3.722169 2.092459 1.073533 2.415727 0.000000 16 H 2.481751 2.096122 1.075239 3.044651 1.821727 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 -2.529556 -0.763010 0.069671 2 6 0 -2.021539 0.415328 -0.220940 3 1 0 -3.575300 -0.968560 -0.061784 4 1 0 -1.941352 -1.573114 0.458637 5 1 0 -2.670722 1.187389 -0.599794 6 6 0 -0.585422 0.848897 -0.037314 7 1 0 -0.280731 1.428998 -0.903086 8 1 0 -0.528655 1.518632 0.819902 9 6 0 0.409364 -0.311702 0.165135 10 1 0 0.133822 -0.870640 1.055765 11 1 0 0.341824 -0.990000 -0.678789 12 6 0 1.829438 0.187766 0.317050 13 6 0 2.880388 -0.322770 -0.288687 14 1 0 1.954714 1.023153 0.986091 15 1 0 3.869516 0.063686 -0.131359 16 1 0 2.800845 -1.146598 -0.975068 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265972 1.5236416 1.4163747 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 214.9036559158 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= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006175 -0.000781 0.001049 Ang= 0.72 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=4722691. 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) = -231.689680483 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.001862627 -0.000359026 -0.001357055 2 6 -0.000583832 0.001366419 0.003859284 3 1 0.000829302 0.000357114 -0.000384492 4 1 0.000664151 0.000950626 0.000322165 5 1 -0.000994616 -0.000225415 -0.000585228 6 6 0.001206638 -0.001426061 -0.001179861 7 1 0.000162867 -0.000436304 -0.000598378 8 1 -0.000021677 0.000919152 -0.000474157 9 6 0.001059942 -0.001117256 -0.001554519 10 1 0.000766443 0.000190454 0.001101262 11 1 -0.000033348 -0.000882738 0.000310502 12 6 -0.000838007 0.000540937 0.000727076 13 6 0.001132774 0.001013219 -0.000909395 14 1 -0.000592373 -0.001145813 -0.000363724 15 1 -0.000124174 0.000195382 0.000546700 16 1 -0.000771463 0.000059311 0.000539821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003859284 RMS 0.001000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003210322 RMS 0.000787533 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 Update second derivatives using D2CorX and points 3 4 DE= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37867573D-03 EMin= 1.17432777D-03 Quartic linear search produced a step of 0.49381. Iteration 1 RMS(Cart)= 0.11429694 RMS(Int)= 0.01726162 Iteration 2 RMS(Cart)= 0.02471809 RMS(Int)= 0.00028906 Iteration 3 RMS(Cart)= 0.00036843 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R2 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R3 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 R4 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R5 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R6 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R7 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R8 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R9 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R10 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R11 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R12 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R13 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R14 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R15 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 A1 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A2 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A3 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 A4 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A5 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A6 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A7 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A8 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A9 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A10 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A11 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A12 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A13 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A14 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A15 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A16 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A17 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A18 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A19 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A20 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A21 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A22 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A23 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A24 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 D1 -0.00154 0.00029 0.00447 -0.00684 -0.00231 -0.00385 D2 3.10085 0.00110 -0.01994 0.06830 0.04830 -3.13404 D3 -3.13197 -0.00066 0.01736 -0.05272 -0.03529 3.11593 D4 -0.02957 0.00014 -0.00705 0.02243 0.01532 -0.01426 D5 2.42026 -0.00065 -0.06142 -0.16167 -0.22313 2.19713 D6 -1.84405 -0.00122 -0.06709 -0.16981 -0.23693 -2.08098 D7 0.28752 -0.00076 -0.06351 -0.16841 -0.23199 0.05554 D8 -0.75887 0.00008 -0.08482 -0.08988 -0.17465 -0.93352 D9 1.26000 -0.00049 -0.09049 -0.09802 -0.18845 1.07155 D10 -2.89160 -0.00004 -0.08691 -0.09662 -0.18351 -3.07512 D11 -1.05267 -0.00019 -0.02789 0.00822 -0.01967 -1.07234 D12 0.99462 0.00033 -0.03706 0.01576 -0.02130 0.97332 D13 3.12329 0.00016 -0.02931 0.01540 -0.01391 3.10939 D14 3.09937 -0.00061 -0.03087 -0.00089 -0.03176 3.06761 D15 -1.13653 -0.00009 -0.04003 0.00665 -0.03338 -1.16992 D16 0.99214 -0.00026 -0.03228 0.00629 -0.02599 0.96615 D17 1.07641 -0.00020 -0.02201 0.00478 -0.01723 1.05918 D18 3.12370 0.00032 -0.03117 0.01232 -0.01886 3.10484 D19 -1.03081 0.00015 -0.02342 0.01195 -0.01146 -1.04227 D20 -2.34964 0.00050 0.09664 0.15131 0.24793 -2.10170 D21 0.79981 0.00049 0.09186 0.15315 0.24501 1.04482 D22 1.82283 0.00078 0.09816 0.15773 0.25587 2.07871 D23 -1.31091 0.00077 0.09338 0.15957 0.25295 -1.05796 D24 -0.22992 0.00064 0.10249 0.15404 0.25654 0.02662 D25 2.91953 0.00063 0.09771 0.15588 0.25361 -3.11004 D26 -3.12471 -0.00009 -0.00456 -0.00040 -0.00497 -3.12968 D27 0.02403 -0.00038 0.00005 -0.01430 -0.01426 0.00977 D28 0.00872 -0.00007 0.00034 -0.00230 -0.00194 0.00678 D29 -3.12572 -0.00037 0.00496 -0.01620 -0.01124 -3.13696 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.426171 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857994 1.894530 -0.994322 2 6 0 -0.785948 2.056153 -0.247410 3 1 0 -2.586322 2.675183 -1.108189 4 1 0 -2.058167 0.993701 -1.543386 5 1 0 -0.637727 2.996652 0.257094 6 6 0 0.312286 1.047098 -0.012957 7 1 0 1.269211 1.498876 -0.259023 8 1 0 0.354836 0.822620 1.052265 9 6 0 0.163602 -0.269647 -0.799412 10 1 0 -0.759108 -0.760836 -0.498003 11 1 0 0.083132 -0.051029 -1.859204 12 6 0 1.319069 -1.202834 -0.545624 13 6 0 2.138764 -1.666462 -1.464432 14 1 0 1.451299 -1.496282 0.483342 15 1 0 2.940441 -2.339226 -1.224699 16 1 0 2.048412 -1.398495 -2.501700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316542 0.000000 3 H 1.073708 2.089375 0.000000 4 H 1.073793 2.104020 1.815413 0.000000 5 H 2.066341 1.077511 2.400909 3.044863 0.000000 6 C 2.528108 1.509728 3.500304 2.822075 2.185455 7 H 3.236760 2.129406 4.119456 3.602254 2.479137 8 H 3.199081 2.124181 4.092672 3.548134 2.518708 9 C 2.967912 2.572100 4.040972 2.661918 3.525201 10 H 2.916307 2.828241 3.939196 2.420492 3.834530 11 H 2.881179 2.791667 3.888734 2.403408 3.779778 12 C 4.459677 3.891148 5.532412 4.150425 4.702031 13 C 5.373615 4.888041 6.426759 4.969601 5.693609 14 H 4.963114 4.261345 6.019674 4.756468 4.960007 15 H 6.403338 5.844692 7.463444 6.016315 6.593223 16 H 5.326932 5.004999 6.325938 4.848192 5.843253 6 7 8 9 10 6 C 0.000000 7 H 1.086442 0.000000 8 H 1.089449 1.735765 0.000000 9 C 1.540920 2.154545 2.158316 0.000000 10 H 2.156798 3.045896 2.480229 1.087892 0.000000 11 H 2.160329 2.523800 3.051842 1.085094 1.751018 12 C 2.521813 2.717326 2.754172 1.506768 2.125195 13 C 3.578576 3.496927 3.963798 2.508905 3.186190 14 H 2.830625 3.091153 2.627396 2.192773 2.527809 15 H 4.454515 4.296111 4.676237 3.489249 4.087306 16 H 3.897293 3.745866 4.520201 2.779314 3.507645 11 12 13 14 15 11 H 0.000000 12 C 2.140021 0.000000 13 C 2.644067 1.315697 0.000000 14 H 3.073785 1.078131 2.072533 0.000000 15 H 3.715192 2.093174 1.073671 2.417748 0.000000 16 H 2.467952 2.096773 1.075125 3.045748 1.819731 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 -2.518115 -0.754168 0.019290 2 6 0 -2.005302 0.437561 -0.204513 3 1 0 -3.566829 -0.947175 -0.106388 4 1 0 -1.926425 -1.599123 0.317596 5 1 0 -2.656001 1.234535 -0.524595 6 6 0 -0.554895 0.835899 -0.074422 7 1 0 -0.224638 1.286687 -1.006129 8 1 0 -0.477010 1.619272 0.678678 9 6 0 0.404015 -0.312945 0.293115 10 1 0 0.119593 -0.716235 1.262635 11 1 0 0.304623 -1.113436 -0.432669 12 6 0 1.834398 0.155998 0.359804 13 6 0 2.822491 -0.308431 -0.374387 14 1 0 2.026849 0.932890 1.082139 15 1 0 3.826651 0.058341 -0.274836 16 1 0 2.677632 -1.079237 -1.109756 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167404 1.5447530 1.4462610 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 215.3409062411 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= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004573 -0.001496 0.003208 Ang= 0.66 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=4722636. 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) = -231.690703506 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000395146 0.000006673 -0.002283889 2 6 -0.000460703 0.002039499 -0.000547144 3 1 0.000487171 0.000358552 0.000967139 4 1 0.000301363 -0.000000150 0.001494890 5 1 -0.000973751 -0.000674769 0.000423831 6 6 0.002160143 -0.001422787 0.002690122 7 1 -0.000412629 0.000422756 -0.001442119 8 1 -0.000535416 -0.000026200 -0.000678230 9 6 -0.002724506 -0.000557704 -0.002716591 10 1 0.000541725 0.000958128 0.000151208 11 1 0.001244802 -0.000491824 0.000558243 12 6 0.000530548 -0.001084135 0.002211326 13 6 0.001089677 0.000035608 -0.001488847 14 1 0.000295375 -0.000324562 -0.000737891 15 1 -0.000075186 0.000433455 0.000884909 16 1 -0.001073468 0.000327460 0.000513044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724506 RMS 0.001152864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001904945 RMS 0.000703400 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58026147D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07930 -0.07930 Iteration 1 RMS(Cart)= 0.08596319 RMS(Int)= 0.00273120 Iteration 2 RMS(Cart)= 0.00493685 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R2 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R3 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 R4 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R5 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R6 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R7 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R8 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R9 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R10 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R11 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R12 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R13 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R14 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R15 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 A1 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A2 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A3 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 A4 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A5 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A6 1.99391 0.00020 0.00008 -0.00030 -0.00037 1.99355 A7 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A8 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A9 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A10 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A11 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A12 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A13 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A14 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A15 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A16 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A17 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A18 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A19 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A20 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A21 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A22 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A23 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A24 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 D1 -0.00385 -0.00010 -0.00018 0.00674 0.00655 0.00270 D2 -3.13404 -0.00057 0.00383 -0.02752 -0.02367 3.12548 D3 3.11593 0.00110 -0.00280 0.04875 0.04594 -3.12131 D4 -0.01426 0.00063 0.00121 0.01449 0.01572 0.00146 D5 2.19713 -0.00001 -0.01769 -0.04643 -0.06412 2.13301 D6 -2.08098 0.00022 -0.01879 -0.04372 -0.06249 -2.14347 D7 0.05554 0.00023 -0.01840 -0.04237 -0.06076 -0.00522 D8 -0.93352 -0.00046 -0.01385 -0.07928 -0.09314 -1.02666 D9 1.07155 -0.00023 -0.01495 -0.07656 -0.09151 0.98004 D10 -3.07512 -0.00022 -0.01455 -0.07521 -0.08978 3.11829 D11 -1.07234 -0.00001 -0.00156 0.09114 0.08959 -0.98276 D12 0.97332 0.00058 -0.00169 0.10012 0.09843 1.07175 D13 3.10939 -0.00009 -0.00110 0.09024 0.08912 -3.08468 D14 3.06761 0.00027 -0.00252 0.09584 0.09333 -3.12225 D15 -1.16992 0.00087 -0.00265 0.10482 0.10217 -1.06774 D16 0.96615 0.00020 -0.00206 0.09494 0.09286 1.05902 D17 1.05918 -0.00010 -0.00137 0.09061 0.08925 1.14843 D18 3.10484 0.00050 -0.00150 0.09958 0.09809 -3.08025 D19 -1.04227 -0.00017 -0.00091 0.08970 0.08878 -0.95349 D20 -2.10170 0.00020 0.01966 0.12504 0.14469 -1.95702 D21 1.04482 -0.00010 0.01943 0.10153 0.12093 1.16574 D22 2.07871 0.00064 0.02029 0.12899 0.14930 2.22801 D23 -1.05796 0.00035 0.02006 0.10549 0.12554 -0.93242 D24 0.02662 0.00003 0.02034 0.11997 0.14035 0.16696 D25 -3.11004 -0.00026 0.02011 0.09646 0.11658 -2.99346 D26 -3.12968 -0.00052 -0.00039 -0.02607 -0.02645 3.12706 D27 0.00977 -0.00043 -0.00113 -0.02412 -0.02523 -0.01546 D28 0.00678 -0.00021 -0.00015 -0.00156 -0.00173 0.00504 D29 -3.13696 -0.00012 -0.00089 0.00039 -0.00052 -3.13748 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.298636 0.001800 NO RMS Displacement 0.087530 0.001200 NO Predicted change in Energy=-3.011451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874010 1.906842 -0.962169 2 6 0 -0.776344 2.054119 -0.252308 3 1 0 -2.618245 2.679302 -1.005233 4 1 0 -2.094662 1.015906 -1.517638 5 1 0 -0.631261 2.970130 0.295132 6 6 0 0.340091 1.048859 -0.086056 7 1 0 1.271911 1.500632 -0.417054 8 1 0 0.462627 0.846717 0.976829 9 6 0 0.144345 -0.286003 -0.833146 10 1 0 -0.796660 -0.731047 -0.518865 11 1 0 0.083173 -0.102467 -1.900118 12 6 0 1.270278 -1.243474 -0.538891 13 6 0 2.171871 -1.639563 -1.409981 14 1 0 1.320094 -1.597967 0.477504 15 1 0 2.962074 -2.314967 -1.141738 16 1 0 2.160503 -1.307018 -2.431929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315472 0.000000 3 H 1.073515 2.085749 0.000000 4 H 1.072846 2.101645 1.817576 0.000000 5 H 2.062962 1.076947 2.392412 3.040834 0.000000 6 C 2.530999 1.511494 3.500712 2.824631 2.186347 7 H 3.218536 2.128106 4.107131 3.574921 2.507728 8 H 3.216124 2.122179 4.096182 3.576411 2.483986 9 C 2.983115 2.580933 4.056421 2.678927 3.532277 10 H 2.883688 2.797966 3.896820 2.394620 3.793239 11 H 2.957640 2.846912 3.979537 2.477905 3.843226 12 C 4.471040 3.891646 5.543127 4.169600 4.697436 13 C 5.398766 4.865744 6.462323 5.026570 5.658112 14 H 4.955668 4.273805 6.000337 4.740621 4.970770 15 H 6.422120 5.818571 7.490081 6.066844 6.550489 16 H 5.363430 4.967198 6.384562 4.933390 5.790061 6 7 8 9 10 6 C 0.000000 7 H 1.087173 0.000000 8 H 1.088853 1.739384 0.000000 9 C 1.542180 2.153277 2.158789 0.000000 10 H 2.155827 3.044624 2.512417 1.087348 0.000000 11 H 2.163881 2.486463 3.053156 1.084370 1.754160 12 C 2.514975 2.746810 2.705292 1.507004 2.129604 13 C 3.512237 3.414184 3.847072 2.505139 3.229808 14 H 2.878140 3.225503 2.638381 2.195777 2.494984 15 H 4.393699 4.235637 4.553220 3.485903 4.126119 16 H 3.790406 3.568223 4.375042 2.768297 3.568805 11 12 13 14 15 11 H 0.000000 12 C 2.136365 0.000000 13 C 2.639234 1.314745 0.000000 14 H 3.069134 1.077593 2.071196 0.000000 15 H 3.709228 2.091339 1.073567 2.414981 0.000000 16 H 2.459485 2.092876 1.074753 3.042324 1.822929 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 -2.547155 -0.712728 -0.015572 2 6 0 -1.994655 0.470910 -0.171171 3 1 0 -3.609260 -0.847256 -0.094759 4 1 0 -1.981422 -1.595575 0.211419 5 1 0 -2.628553 1.316266 -0.379404 6 6 0 -0.524886 0.808320 -0.068460 7 1 0 -0.200806 1.255801 -1.004771 8 1 0 -0.403073 1.577434 0.692608 9 6 0 0.404150 -0.377693 0.261059 10 1 0 0.070687 -0.839853 1.187092 11 1 0 0.337482 -1.123472 -0.523306 12 6 0 1.831938 0.078031 0.418525 13 6 0 2.815745 -0.224330 -0.399556 14 1 0 2.022131 0.712629 1.268417 15 1 0 3.813994 0.139556 -0.245830 16 1 0 2.667992 -0.850585 -1.260409 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770772 1.5383563 1.4522799 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 215.4263880582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999190 -0.040111 0.000402 0.003061 Ang= -4.61 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=4722649. 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) = -231.690892894 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001980615 -0.000836115 -0.000222403 2 6 -0.000359105 0.000135095 0.001641636 3 1 0.000456009 0.000392083 -0.000177749 4 1 0.000733832 0.000139222 -0.000453417 5 1 0.000447038 0.000344346 -0.000754847 6 6 0.002009059 0.000289313 0.001391136 7 1 -0.000299626 -0.000297340 -0.000238705 8 1 -0.000319308 -0.000073235 -0.000606283 9 6 -0.002885467 -0.000332167 -0.001422268 10 1 0.000764747 0.000431919 -0.000304997 11 1 0.000138562 0.000250383 0.000267724 12 6 0.000370138 -0.000099407 0.002612175 13 6 0.001397034 -0.000492337 -0.001625886 14 1 0.000130487 0.000005948 -0.000395211 15 1 -0.000174531 0.000078742 0.000251081 16 1 -0.000428255 0.000063549 0.000038013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885467 RMS 0.000913678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001535815 RMS 0.000475986 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 5 6 DE= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32800 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98859842D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73021 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774815 RMS(Int)= 0.00030459 Iteration 2 RMS(Cart)= 0.00043552 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R2 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R3 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 R4 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R5 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R6 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R7 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R8 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R9 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R10 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R11 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R12 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R13 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R14 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R15 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 A1 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A2 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A3 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 A4 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A5 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A6 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A7 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A8 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A9 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A10 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A11 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A12 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A13 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A14 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A15 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A16 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A17 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A18 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A19 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A20 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A21 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A22 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A23 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A24 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 D1 0.00270 0.00013 -0.00175 -0.00174 -0.00348 -0.00078 D2 3.12548 0.00074 0.00596 0.01294 0.01890 -3.13881 D3 -3.12131 -0.00095 -0.01208 -0.01074 -0.02282 3.13906 D4 0.00146 -0.00033 -0.00438 0.00394 -0.00044 0.00102 D5 2.13301 -0.00056 0.01926 -0.01358 0.00567 2.13868 D6 -2.14347 -0.00011 0.01894 -0.00727 0.01166 -2.13181 D7 -0.00522 -0.00019 0.01843 -0.00545 0.01297 0.00775 D8 -1.02666 0.00003 0.02666 0.00050 0.02717 -0.99949 D9 0.98004 0.00048 0.02634 0.00681 0.03316 1.01320 D10 3.11829 0.00039 0.02583 0.00864 0.03447 -3.13043 D11 -0.98276 -0.00017 -0.02400 -0.00364 -0.02763 -1.01039 D12 1.07175 -0.00005 -0.02637 0.00201 -0.02436 1.04739 D13 -3.08468 -0.00028 -0.02392 -0.00648 -0.03039 -3.11506 D14 -3.12225 0.00005 -0.02490 0.00399 -0.02091 3.14002 D15 -1.06774 0.00016 -0.02727 0.00964 -0.01764 -1.08539 D16 1.05902 -0.00006 -0.02483 0.00115 -0.02367 1.03535 D17 1.14843 -0.00014 -0.02393 -0.00142 -0.02534 1.12308 D18 -3.08025 -0.00003 -0.02630 0.00423 -0.02208 -3.10233 D19 -0.95349 -0.00026 -0.02385 -0.00426 -0.02810 -0.98159 D20 -1.95702 -0.00004 -0.04121 0.00801 -0.03320 -1.99022 D21 1.16574 0.00002 -0.03477 0.00216 -0.03260 1.13314 D22 2.22801 0.00000 -0.04252 0.00779 -0.03474 2.19327 D23 -0.93242 0.00006 -0.03609 0.00194 -0.03414 -0.96656 D24 0.16696 -0.00037 -0.04011 0.00089 -0.03923 0.12774 D25 -2.99346 -0.00031 -0.03368 -0.00495 -0.03863 -3.03209 D26 3.12706 0.00001 0.00718 -0.00876 -0.00158 3.12547 D27 -0.01546 -0.00013 0.00693 -0.01095 -0.00402 -0.01948 D28 0.00504 -0.00005 0.00048 -0.00273 -0.00224 0.00280 D29 -3.13748 -0.00019 0.00024 -0.00492 -0.00468 3.14103 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.083848 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867888 1.904787 -0.973785 2 6 0 -0.779265 2.053393 -0.248243 3 1 0 -2.599248 2.687249 -1.045237 4 1 0 -2.081138 1.010255 -1.525932 5 1 0 -0.628509 2.980256 0.278599 6 6 0 0.330814 1.042079 -0.060894 7 1 0 1.269022 1.490432 -0.376376 8 1 0 0.431995 0.834388 1.002168 9 6 0 0.142113 -0.288070 -0.820031 10 1 0 -0.793354 -0.743378 -0.508753 11 1 0 0.080126 -0.094155 -1.884555 12 6 0 1.282845 -1.235777 -0.535748 13 6 0 2.163322 -1.639324 -1.427169 14 1 0 1.362961 -1.574502 0.483427 15 1 0 2.965858 -2.304046 -1.169844 16 1 0 2.116132 -1.323585 -2.453290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316660 0.000000 3 H 1.073425 2.085501 0.000000 4 H 1.072627 2.101308 1.819839 0.000000 5 H 2.064257 1.076738 2.392114 3.040948 0.000000 6 C 2.532177 1.513318 3.501540 2.822208 2.189084 7 H 3.220060 2.128103 4.104055 3.574300 2.499839 8 H 3.215525 2.125241 4.100414 3.569041 2.500594 9 C 2.978651 2.580373 4.051950 2.669605 3.533101 10 H 2.895454 2.808913 3.913856 2.401722 3.809534 11 H 2.935989 2.833378 3.952178 2.453446 3.825363 12 C 4.470138 3.892762 5.542595 4.164313 4.700146 13 C 5.386736 4.866708 6.445710 5.004544 5.660785 14 H 4.966619 4.276225 6.016514 4.751874 4.975312 15 H 6.412317 5.819156 7.476561 6.048435 6.552962 16 H 5.337015 4.964830 6.348560 4.891204 5.789587 6 7 8 9 10 6 C 0.000000 7 H 1.086639 0.000000 8 H 1.087875 1.741089 0.000000 9 C 1.543111 2.151702 2.159711 0.000000 10 H 2.156893 3.043160 2.504737 1.085955 0.000000 11 H 2.163241 2.489777 3.052731 1.083815 1.754220 12 C 2.514056 2.730898 2.715642 1.510045 2.133960 13 C 3.523452 3.420425 3.875361 2.505951 3.223064 14 H 2.864980 3.184636 2.634111 2.200995 2.514932 15 H 4.401111 4.231655 4.581252 3.487129 4.123640 16 H 3.808843 3.598590 4.408327 2.763436 3.547249 11 12 13 14 15 11 H 0.000000 12 C 2.137548 0.000000 13 C 2.633715 1.316329 0.000000 14 H 3.073179 1.076973 2.072476 0.000000 15 H 3.704305 2.091844 1.073376 2.415537 0.000000 16 H 2.445460 2.092617 1.074636 3.042126 1.824985 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 -2.539268 -0.723249 -0.005466 2 6 0 -1.996819 0.463266 -0.183021 3 1 0 -3.597017 -0.872227 -0.111354 4 1 0 -1.965264 -1.592933 0.248890 5 1 0 -2.633771 1.292648 -0.439501 6 6 0 -0.529459 0.815719 -0.070044 7 1 0 -0.200511 1.248580 -1.010899 8 1 0 -0.418969 1.594532 0.681432 9 6 0 0.403422 -0.362064 0.281738 10 1 0 0.081865 -0.799268 1.222351 11 1 0 0.329416 -1.126238 -0.483257 12 6 0 1.834336 0.104091 0.405910 13 6 0 2.812216 -0.251431 -0.400364 14 1 0 2.031870 0.788902 1.213304 15 1 0 3.811478 0.120601 -0.277062 16 1 0 2.654334 -0.932583 -1.216420 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519413 1.5415377 1.4527496 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 215.3644615834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.014253 -0.000299 -0.000504 Ang= 1.63 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=4722622. 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) = -231.690967959 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000277149 0.000074938 0.000074518 2 6 -0.000195689 -0.000133041 -0.000297805 3 1 -0.000029868 -0.000032280 0.000040161 4 1 0.000005297 -0.000034833 0.000019716 5 1 0.000019055 -0.000005003 0.000132210 6 6 0.000210016 0.000466456 0.000122354 7 1 -0.000048189 0.000007071 0.000010061 8 1 -0.000056331 -0.000063189 -0.000096510 9 6 -0.000223957 -0.000471955 0.000058288 10 1 0.000061554 -0.000052004 -0.000013889 11 1 0.000066310 0.000057770 -0.000012633 12 6 0.000336075 0.000025692 -0.000201009 13 6 -0.000353452 0.000069354 0.000160464 14 1 -0.000088740 0.000079125 -0.000001730 15 1 -0.000032398 -0.000029938 -0.000024767 16 1 0.000053168 0.000041835 0.000030570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471955 RMS 0.000156385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360034 RMS 0.000086455 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 5 6 7 DE= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9874D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18484492D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05229 0.02090 -0.00080 Iteration 1 RMS(Cart)= 0.00756227 RMS(Int)= 0.00003128 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R2 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R3 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 R4 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R5 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R6 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R7 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R8 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R9 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R10 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R11 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R12 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R13 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R14 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R15 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 A1 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A2 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A3 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 A4 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A5 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A6 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A7 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A8 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A9 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A10 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A11 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A12 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A13 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A14 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A15 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A16 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A17 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A18 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A19 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A20 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A21 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A22 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A23 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A24 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 D1 -0.00078 -0.00003 0.00012 -0.00035 -0.00024 -0.00101 D2 -3.13881 -0.00008 -0.00085 -0.00162 -0.00247 -3.14128 D3 3.13906 0.00005 0.00070 0.00061 0.00131 3.14037 D4 0.00102 0.00000 -0.00027 -0.00065 -0.00092 0.00010 D5 2.13868 0.00000 0.00070 -0.01187 -0.01117 2.12751 D6 -2.13181 0.00006 0.00022 -0.01039 -0.01017 -2.14198 D7 0.00775 -0.00007 0.00010 -0.01239 -0.01229 -0.00454 D8 -0.99949 -0.00005 -0.00023 -0.01308 -0.01331 -1.01281 D9 1.01320 0.00001 -0.00071 -0.01161 -0.01232 1.00088 D10 -3.13043 -0.00012 -0.00084 -0.01360 -0.01444 3.13832 D11 -1.01039 0.00001 0.00018 0.00015 0.00033 -1.01006 D12 1.04739 0.00004 -0.00023 0.00125 0.00101 1.04840 D13 -3.11506 0.00002 0.00040 -0.00033 0.00007 -3.11500 D14 3.14002 -0.00001 -0.00039 -0.00014 -0.00053 3.13950 D15 -1.08539 0.00002 -0.00080 0.00096 0.00016 -1.08523 D16 1.03535 0.00000 -0.00017 -0.00062 -0.00079 1.03456 D17 1.12308 -0.00004 0.00003 -0.00128 -0.00125 1.12183 D18 -3.10233 -0.00001 -0.00039 -0.00018 -0.00057 -3.10289 D19 -0.98159 -0.00003 0.00024 -0.00176 -0.00152 -0.98311 D20 -1.99022 0.00000 -0.00031 -0.00768 -0.00798 -1.99820 D21 1.13314 0.00005 0.00012 -0.00464 -0.00452 1.12862 D22 2.19327 -0.00005 -0.00028 -0.00842 -0.00871 2.18456 D23 -0.96656 0.00000 0.00015 -0.00539 -0.00524 -0.97180 D24 0.12774 -0.00006 0.00022 -0.00932 -0.00910 0.11864 D25 -3.03209 -0.00001 0.00065 -0.00629 -0.00564 -3.03772 D26 3.12547 0.00007 0.00064 0.00241 0.00305 3.12853 D27 -0.01948 0.00008 0.00079 0.00282 0.00361 -0.01587 D28 0.00280 0.00002 0.00020 -0.00073 -0.00053 0.00227 D29 3.14103 0.00004 0.00034 -0.00032 0.00002 3.14106 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.026739 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864712 1.905601 -0.979023 2 6 0 -0.781394 2.052394 -0.245851 3 1 0 -2.599668 2.684988 -1.047123 4 1 0 -2.070714 1.014903 -1.540081 5 1 0 -0.637858 2.974727 0.291060 6 6 0 0.331104 1.043873 -0.059610 7 1 0 1.268055 1.493905 -0.376360 8 1 0 0.433289 0.836194 1.003258 9 6 0 0.142985 -0.287765 -0.817346 10 1 0 -0.790957 -0.744831 -0.504282 11 1 0 0.079364 -0.094382 -1.881919 12 6 0 1.285883 -1.232880 -0.534570 13 6 0 2.159762 -1.642150 -1.429270 14 1 0 1.370900 -1.566641 0.485792 15 1 0 2.962833 -2.306937 -1.173836 16 1 0 2.106913 -1.330998 -2.456500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316308 0.000000 3 H 1.073426 2.085266 0.000000 4 H 1.072645 2.100897 1.819886 0.000000 5 H 2.064295 1.076835 2.392359 3.040899 0.000000 6 C 2.531699 1.513094 3.501123 2.821589 2.188619 7 H 3.216663 2.128187 4.102180 3.568062 2.504154 8 H 3.217744 2.124823 4.101333 3.573590 2.495578 9 C 2.977892 2.580199 4.051198 2.668287 3.533006 10 H 2.898813 2.809154 3.915325 2.409838 3.806720 11 H 2.931652 2.833067 3.949556 2.443399 3.828273 12 C 4.469211 3.892303 5.541652 4.162971 4.699617 13 C 5.383832 4.868320 6.443783 4.996913 5.665842 14 H 4.967024 4.273767 6.015944 4.755338 4.969613 15 H 6.410040 5.821010 7.475077 6.041965 6.557962 16 H 5.332195 4.967557 6.345580 4.878077 5.798458 6 7 8 9 10 6 C 0.000000 7 H 1.086617 0.000000 8 H 1.087778 1.741483 0.000000 9 C 1.543636 2.152812 2.159203 0.000000 10 H 2.157826 3.044311 2.504215 1.085894 0.000000 11 H 2.163286 2.490452 3.052127 1.083864 1.754544 12 C 2.514119 2.731429 2.715308 1.509775 2.133629 13 C 3.526284 3.426165 3.878155 2.505234 3.219864 14 H 2.862415 3.181324 2.630684 2.200333 2.515799 15 H 4.404024 4.237292 4.584496 3.486500 4.120609 16 H 3.812950 3.607041 4.412217 2.762638 3.542936 11 12 13 14 15 11 H 0.000000 12 C 2.137105 0.000000 13 C 2.632211 1.315924 0.000000 14 H 3.072730 1.076922 2.072551 0.000000 15 H 3.702860 2.091511 1.073364 2.415917 0.000000 16 H 2.443423 2.092255 1.074621 3.042092 1.824906 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 -2.536853 -0.726553 -0.004082 2 6 0 -1.997981 0.461069 -0.182511 3 1 0 -3.595058 -0.877325 -0.102640 4 1 0 -1.959442 -1.595456 0.245255 5 1 0 -2.637912 1.290263 -0.432512 6 6 0 -0.531063 0.816520 -0.076410 7 1 0 -0.204597 1.241086 -1.021873 8 1 0 -0.419950 1.601671 0.668205 9 6 0 0.403802 -0.357233 0.285730 10 1 0 0.084912 -0.785634 1.231218 11 1 0 0.329149 -1.128551 -0.472067 12 6 0 1.834250 0.111476 0.402131 13 6 0 2.812140 -0.258107 -0.397115 14 1 0 2.031274 0.808075 1.199434 15 1 0 3.811887 0.114137 -0.278579 16 1 0 2.653970 -0.951302 -1.202891 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417139 1.5423940 1.4525783 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 215.3811301446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003930 -0.000065 -0.000232 Ang= 0.45 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=4722622. 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) = -231.690970209 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000140506 -0.000013236 -0.000089880 2 6 0.000090104 0.000021211 0.000195211 3 1 0.000012032 -0.000000784 -0.000037867 4 1 -0.000012703 -0.000011450 0.000011790 5 1 -0.000001475 0.000012697 -0.000008090 6 6 -0.000045112 0.000048273 0.000034338 7 1 -0.000011815 -0.000063000 0.000003319 8 1 0.000006723 0.000030811 -0.000034891 9 6 0.000099516 0.000039885 -0.000052856 10 1 -0.000002903 0.000058854 0.000029716 11 1 0.000013046 -0.000043527 0.000002048 12 6 -0.000167045 -0.000070253 0.000027523 13 6 0.000115002 -0.000051215 -0.000096905 14 1 0.000010066 0.000042493 0.000023554 15 1 0.000014024 -0.000000310 -0.000016799 16 1 0.000021046 -0.000000448 0.000009790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195211 RMS 0.000059829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186476 RMS 0.000044223 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20705 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52250700D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80223 0.18704 0.01045 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162339 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R2 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R3 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R4 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R5 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R6 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R7 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R8 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R9 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R10 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R11 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R12 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R13 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R14 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R15 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 A1 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A2 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A3 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 A4 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A5 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A6 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A7 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A8 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A9 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A10 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A11 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A12 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A13 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A14 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A15 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A16 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A17 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A18 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A19 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A20 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A21 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A22 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A23 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A24 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 D1 -0.00101 0.00002 0.00009 0.00019 0.00028 -0.00074 D2 -3.14128 0.00004 0.00018 0.00113 0.00131 -3.13997 D3 3.14037 0.00001 0.00005 -0.00011 -0.00005 3.14031 D4 0.00010 0.00003 0.00015 0.00083 0.00098 0.00108 D5 2.12751 -0.00002 0.00268 -0.00235 0.00032 2.12784 D6 -2.14198 -0.00001 0.00245 -0.00210 0.00035 -2.14164 D7 -0.00454 0.00001 0.00284 -0.00247 0.00037 -0.00418 D8 -1.01281 0.00000 0.00277 -0.00145 0.00131 -1.01149 D9 1.00088 0.00001 0.00254 -0.00120 0.00134 1.00222 D10 3.13832 0.00003 0.00293 -0.00157 0.00136 3.13968 D11 -1.01006 0.00003 0.00025 0.00195 0.00220 -1.00786 D12 1.04840 0.00001 0.00008 0.00195 0.00203 1.05043 D13 -3.11500 0.00002 0.00032 0.00212 0.00244 -3.11256 D14 3.13950 0.00000 0.00037 0.00151 0.00188 3.14138 D15 -1.08523 -0.00002 0.00021 0.00151 0.00171 -1.08351 D16 1.03456 0.00000 0.00044 0.00168 0.00212 1.03668 D17 1.12183 0.00002 0.00053 0.00158 0.00212 1.12395 D18 -3.10289 0.00000 0.00036 0.00159 0.00195 -3.10094 D19 -0.98311 0.00001 0.00060 0.00176 0.00236 -0.98075 D20 -1.99820 -0.00002 0.00133 -0.00140 -0.00007 -1.99828 D21 1.12862 -0.00005 0.00065 -0.00205 -0.00140 1.12722 D22 2.18456 0.00003 0.00147 -0.00099 0.00047 2.18504 D23 -0.97180 0.00000 0.00079 -0.00164 -0.00086 -0.97265 D24 0.11864 0.00004 0.00160 -0.00103 0.00057 0.11921 D25 -3.03772 0.00001 0.00092 -0.00168 -0.00076 -3.03848 D26 3.12853 -0.00002 -0.00057 -0.00007 -0.00064 3.12789 D27 -0.01587 0.00000 -0.00063 0.00053 -0.00010 -0.01598 D28 0.00227 0.00001 0.00013 0.00061 0.00074 0.00301 D29 3.14106 0.00003 0.00007 0.00121 0.00128 -3.14085 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004352 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-3.972932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865674 1.905107 -0.977600 2 6 0 -0.781759 2.052459 -0.245201 3 1 0 -2.600709 2.684389 -1.045951 4 1 0 -2.071913 1.014040 -1.538005 5 1 0 -0.637860 2.975113 0.291096 6 6 0 0.331467 1.044460 -0.060259 7 1 0 1.268116 1.494826 -0.377258 8 1 0 0.434366 0.836307 1.002392 9 6 0 0.143638 -0.286935 -0.818727 10 1 0 -0.791020 -0.743115 -0.506585 11 1 0 0.081253 -0.093488 -1.883356 12 6 0 1.285260 -1.233323 -0.534965 13 6 0 2.160041 -1.643194 -1.428682 14 1 0 1.369191 -1.566486 0.485691 15 1 0 2.962454 -2.308443 -1.172362 16 1 0 2.108935 -1.331716 -2.455889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316432 0.000000 3 H 1.073418 2.085453 0.000000 4 H 1.072655 2.100989 1.819837 0.000000 5 H 2.064469 1.076853 2.392696 3.041041 0.000000 6 C 2.531731 1.513122 3.501230 2.821506 2.188714 7 H 3.217046 2.128469 4.102440 3.568513 2.504135 8 H 3.217590 2.124728 4.101560 3.573043 2.496017 9 C 2.977856 2.580320 4.051152 2.668064 3.533186 10 H 2.896519 2.807782 3.913269 2.406680 3.805913 11 H 2.933480 2.834331 3.951046 2.445815 3.829058 12 C 4.469235 3.892671 5.541690 4.162612 4.700181 13 C 5.385192 4.869564 6.445090 4.998227 5.666978 14 H 4.965635 4.272885 6.014646 4.753489 4.969128 15 H 6.411144 5.822046 7.476171 6.042967 6.558958 16 H 5.334781 4.969496 6.348052 4.881043 5.799964 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 1.087723 1.741327 0.000000 9 C 1.543750 2.152677 2.159321 0.000000 10 H 2.157454 3.043871 2.504627 1.085873 0.000000 11 H 2.163612 2.489924 3.052335 1.083858 1.754529 12 C 2.514629 2.732758 2.714932 1.509792 2.133553 13 C 3.527002 3.427564 3.877628 2.505467 3.220119 14 H 2.862161 3.182221 2.629504 2.200167 2.515763 15 H 4.404636 4.238848 4.583692 3.486729 4.120932 16 H 3.813744 3.607911 4.411826 2.763016 3.543441 11 12 13 14 15 11 H 0.000000 12 C 2.137057 0.000000 13 C 2.632427 1.316042 0.000000 14 H 3.072603 1.076931 2.072716 0.000000 15 H 3.703088 2.091683 1.073371 2.416221 0.000000 16 H 2.443869 2.092384 1.074608 3.042241 1.824810 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 -2.537189 -0.726402 -0.003847 2 6 0 -1.998354 0.461467 -0.181665 3 1 0 -3.595311 -0.877424 -0.102826 4 1 0 -1.959671 -1.595355 0.245113 5 1 0 -2.638272 1.290785 -0.431366 6 6 0 -0.531254 0.816526 -0.076369 7 1 0 -0.205123 1.242219 -1.021383 8 1 0 -0.419486 1.600688 0.669111 9 6 0 0.403777 -0.357939 0.283512 10 1 0 0.083766 -0.788441 1.227641 11 1 0 0.330102 -1.127570 -0.476085 12 6 0 1.834143 0.110358 0.402783 13 6 0 2.813129 -0.257002 -0.396340 14 1 0 2.029780 0.805738 1.201502 15 1 0 3.812629 0.115338 -0.275971 16 1 0 2.656073 -0.948025 -1.204180 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490472 1.5419278 1.4521200 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 215.3688560702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000638 0.000039 -0.000025 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970545 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000011927 -0.000002400 -0.000016765 2 6 0.000034648 0.000034470 -0.000010174 3 1 -0.000001286 -0.000004279 0.000011207 4 1 0.000003140 0.000003393 0.000002953 5 1 -0.000012902 -0.000008998 -0.000007132 6 6 -0.000015531 -0.000045498 0.000016903 7 1 -0.000009705 0.000008589 -0.000003261 8 1 0.000010871 -0.000005722 0.000001928 9 6 0.000010460 0.000009115 -0.000021993 10 1 -0.000010323 0.000000314 0.000006167 11 1 -0.000005714 0.000000941 0.000009536 12 6 0.000008109 0.000040644 0.000011825 13 6 0.000023150 0.000012900 0.000002497 14 1 -0.000003725 -0.000024928 -0.000001654 15 1 -0.000006399 -0.000006726 0.000001367 16 1 -0.000012867 -0.000011812 -0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045498 RMS 0.000015055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021252 RMS 0.000007513 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.36D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.49D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01452 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22238 0.25108 0.28037 0.28818 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30398345D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80445 0.15662 0.03746 0.00222 -0.00075 Iteration 1 RMS(Cart)= 0.00016610 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R2 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R3 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R4 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R5 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R6 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R7 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R8 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R9 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R10 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R11 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R12 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R13 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R14 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R15 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 A1 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A2 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A3 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 A4 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A5 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A6 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A7 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A8 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A9 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A10 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A11 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A12 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A13 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A14 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A15 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A16 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A17 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A18 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A19 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A20 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A21 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A22 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A23 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A24 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 D1 -0.00074 -0.00001 -0.00003 -0.00004 -0.00007 -0.00081 D2 -3.13997 -0.00001 -0.00021 -0.00010 -0.00030 -3.14028 D3 3.14031 0.00000 0.00003 0.00008 0.00010 3.14042 D4 0.00108 0.00000 -0.00014 0.00002 -0.00013 0.00095 D5 2.12784 0.00000 0.00031 -0.00014 0.00017 2.12801 D6 -2.14164 0.00000 0.00026 -0.00010 0.00016 -2.14148 D7 -0.00418 0.00000 0.00034 -0.00002 0.00033 -0.00385 D8 -1.01149 0.00000 0.00015 -0.00020 -0.00005 -1.01154 D9 1.00222 -0.00001 0.00010 -0.00016 -0.00006 1.00216 D10 3.13968 0.00000 0.00018 -0.00007 0.00010 3.13978 D11 -1.00786 -0.00001 -0.00033 0.00018 -0.00016 -1.00802 D12 1.05043 -0.00001 -0.00033 0.00014 -0.00019 1.05025 D13 -3.11256 -0.00001 -0.00037 0.00025 -0.00011 -3.11267 D14 3.14138 0.00000 -0.00025 0.00028 0.00004 3.14141 D15 -1.08351 0.00000 -0.00024 0.00025 0.00001 -1.08351 D16 1.03668 0.00000 -0.00028 0.00036 0.00008 1.03676 D17 1.12395 0.00000 -0.00026 0.00031 0.00005 1.12399 D18 -3.10094 0.00000 -0.00025 0.00027 0.00002 -3.10093 D19 -0.98075 0.00000 -0.00029 0.00039 0.00009 -0.98066 D20 -1.99828 -0.00001 0.00048 -0.00056 -0.00008 -1.99836 D21 1.12722 0.00001 0.00059 -0.00002 0.00057 1.12779 D22 2.18504 0.00000 0.00041 -0.00038 0.00003 2.18507 D23 -0.97265 0.00001 0.00052 0.00017 0.00068 -0.97197 D24 0.11921 -0.00001 0.00041 -0.00042 -0.00002 0.11919 D25 -3.03848 0.00000 0.00051 0.00012 0.00064 -3.03785 D26 3.12789 0.00001 -0.00001 0.00057 0.00056 3.12845 D27 -0.01598 -0.00001 -0.00013 0.00002 -0.00011 -0.01609 D28 0.00301 0.00000 -0.00012 0.00001 -0.00011 0.00290 D29 -3.14085 -0.00002 -0.00024 -0.00054 -0.00079 3.14155 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.110151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0727 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5438 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.316 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1968 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.817 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.9862 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.8819 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.8128 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3051 -DE/DX = 0.0 ! ! A7 A(2,6,7) 108.8098 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.4507 -DE/DX = 0.0 ! ! A9 A(2,6,9) 115.1486 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4268 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6034 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.054 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0147 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6135 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.871 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9264 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4804 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8777 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7643 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5295 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6998 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8547 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8202 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.325 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0422 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9073 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9267 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0617 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 121.916 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -122.7068 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -0.2392 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -57.9544 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 57.4229 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 179.8904 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -57.7461 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 60.1854 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -178.3365 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9877 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.0808 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 59.3973 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.3975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.671 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.1929 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.4929 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.585 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 125.1933 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -55.7288 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.83 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.0922 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.2147 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.9154 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1727 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865674 1.905107 -0.977600 2 6 0 -0.781759 2.052459 -0.245201 3 1 0 -2.600709 2.684389 -1.045951 4 1 0 -2.071913 1.014040 -1.538005 5 1 0 -0.637860 2.975113 0.291096 6 6 0 0.331467 1.044460 -0.060259 7 1 0 1.268116 1.494826 -0.377258 8 1 0 0.434366 0.836307 1.002392 9 6 0 0.143638 -0.286935 -0.818727 10 1 0 -0.791020 -0.743115 -0.506585 11 1 0 0.081253 -0.093488 -1.883356 12 6 0 1.285260 -1.233323 -0.534965 13 6 0 2.160041 -1.643194 -1.428682 14 1 0 1.369191 -1.566486 0.485691 15 1 0 2.962454 -2.308443 -1.172362 16 1 0 2.108935 -1.331716 -2.455889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316432 0.000000 3 H 1.073418 2.085453 0.000000 4 H 1.072655 2.100989 1.819837 0.000000 5 H 2.064469 1.076853 2.392696 3.041041 0.000000 6 C 2.531731 1.513122 3.501230 2.821506 2.188714 7 H 3.217046 2.128469 4.102440 3.568513 2.504135 8 H 3.217590 2.124728 4.101560 3.573043 2.496017 9 C 2.977856 2.580320 4.051152 2.668064 3.533186 10 H 2.896519 2.807782 3.913269 2.406680 3.805913 11 H 2.933480 2.834331 3.951046 2.445815 3.829058 12 C 4.469235 3.892671 5.541690 4.162612 4.700181 13 C 5.385192 4.869564 6.445090 4.998227 5.666978 14 H 4.965635 4.272885 6.014646 4.753489 4.969128 15 H 6.411144 5.822046 7.476171 6.042967 6.558958 16 H 5.334781 4.969496 6.348052 4.881043 5.799964 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 1.087723 1.741327 0.000000 9 C 1.543750 2.152677 2.159321 0.000000 10 H 2.157454 3.043871 2.504627 1.085873 0.000000 11 H 2.163612 2.489924 3.052335 1.083858 1.754529 12 C 2.514629 2.732758 2.714932 1.509792 2.133553 13 C 3.527002 3.427564 3.877628 2.505467 3.220119 14 H 2.862161 3.182221 2.629504 2.200167 2.515763 15 H 4.404636 4.238848 4.583692 3.486729 4.120932 16 H 3.813744 3.607911 4.411826 2.763016 3.543441 11 12 13 14 15 11 H 0.000000 12 C 2.137057 0.000000 13 C 2.632427 1.316042 0.000000 14 H 3.072603 1.076931 2.072716 0.000000 15 H 3.703088 2.091683 1.073371 2.416221 0.000000 16 H 2.443869 2.092384 1.074608 3.042241 1.824810 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 -2.537189 -0.726402 -0.003847 2 6 0 -1.998354 0.461467 -0.181665 3 1 0 -3.595311 -0.877424 -0.102826 4 1 0 -1.959671 -1.595355 0.245113 5 1 0 -2.638272 1.290785 -0.431366 6 6 0 -0.531254 0.816526 -0.076369 7 1 0 -0.205123 1.242219 -1.021383 8 1 0 -0.419486 1.600688 0.669111 9 6 0 0.403777 -0.357939 0.283512 10 1 0 0.083766 -0.788441 1.227641 11 1 0 0.330102 -1.127570 -0.476085 12 6 0 1.834143 0.110358 0.402783 13 6 0 2.813129 -0.257002 -0.396340 14 1 0 2.029780 0.805738 1.201502 15 1 0 3.812629 0.115338 -0.275971 16 1 0 2.656073 -0.948025 -1.204180 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490472 1.5419278 1.4521200 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208891 0.546107 0.397239 0.398957 -0.044303 -0.070854 2 C 0.546107 5.243212 -0.051175 -0.051096 0.403689 0.270206 3 H 0.397239 -0.051175 0.465273 -0.022205 -0.002687 0.002538 4 H 0.398957 -0.051096 -0.022205 0.464371 0.002226 -0.002891 5 H -0.044303 0.403689 -0.002687 0.002226 0.461670 -0.041563 6 C -0.070854 0.270206 0.002538 -0.002891 -0.041563 5.454853 7 H 0.000888 -0.046826 -0.000050 0.000057 -0.000702 0.381416 8 H 0.001089 -0.049009 -0.000052 0.000055 -0.000781 0.384055 9 C -0.004999 -0.065706 0.000052 0.000925 0.002252 0.243091 10 H 0.000793 0.000402 -0.000017 0.000507 -0.000012 -0.049079 11 H 0.000925 -0.000168 -0.000016 0.000386 -0.000008 -0.042658 12 C -0.000019 0.003910 0.000000 0.000034 -0.000037 -0.087218 13 C 0.000000 -0.000027 0.000000 -0.000001 0.000000 0.000865 14 H 0.000000 -0.000039 0.000000 0.000000 0.000000 -0.000212 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000070 7 8 9 10 11 12 1 C 0.000888 0.001089 -0.004999 0.000793 0.000925 -0.000019 2 C -0.046826 -0.049009 -0.065706 0.000402 -0.000168 0.003910 3 H -0.000050 -0.000052 0.000052 -0.000017 -0.000016 0.000000 4 H 0.000057 0.000055 0.000925 0.000507 0.000386 0.000034 5 H -0.000702 -0.000781 0.002252 -0.000012 -0.000008 -0.000037 6 C 0.381416 0.384055 0.243091 -0.049079 -0.042658 -0.087218 7 H 0.503640 -0.027954 -0.043911 0.003377 -0.002019 0.000280 8 H -0.027954 0.515730 -0.044986 -0.001963 0.003087 -0.000283 9 C -0.043911 -0.044986 5.442567 0.385757 0.391865 0.281985 10 H 0.003377 -0.001963 0.385757 0.505913 -0.024288 -0.046797 11 H -0.002019 0.003087 0.391865 -0.024288 0.493011 -0.048447 12 C 0.000280 -0.000283 0.281985 -0.046797 -0.048447 5.262771 13 C 0.000936 0.000221 -0.080887 0.001045 0.001750 0.545350 14 H 0.000202 0.001523 -0.040230 -0.000628 0.002180 0.398011 15 H -0.000011 0.000000 0.002644 -0.000061 0.000056 -0.051230 16 H 0.000070 0.000004 -0.001942 0.000060 0.002215 -0.054688 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000027 -0.000039 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000865 -0.000212 -0.000070 0.000070 7 H 0.000936 0.000202 -0.000011 0.000070 8 H 0.000221 0.001523 0.000000 0.000004 9 C -0.080887 -0.040230 0.002644 -0.001942 10 H 0.001045 -0.000628 -0.000061 0.000060 11 H 0.001750 0.002180 0.000056 0.002215 12 C 0.545350 0.398011 -0.051230 -0.054688 13 C 5.195988 -0.041034 0.395942 0.399760 14 H -0.041034 0.459689 -0.002104 0.002308 15 H 0.395942 -0.002104 0.466399 -0.021593 16 H 0.399760 0.002308 -0.021593 0.468385 Mulliken charges: 1 1 C -0.434713 2 C -0.203477 3 H 0.211099 4 H 0.208675 5 H 0.220257 6 C -0.442548 7 H 0.230609 8 H 0.219266 9 C -0.468477 10 H 0.224991 11 H 0.222129 12 C -0.203620 13 C -0.419907 14 H 0.220334 15 H 0.210028 16 H 0.205355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014939 2 C 0.016780 6 C 0.007326 9 C -0.021357 12 C 0.016714 13 C -0.004524 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= -4.5080 XXY= 2.5094 XXZ= -3.7637 XZZ= 4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= 5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= 13.3037 XXXZ= -0.6519 YYYX= 0.3588 YYYZ= 1.4710 ZZZX= -1.0856 ZZZY= 1.8003 XXYY= -182.6134 XXZZ= -185.1284 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= -0.7681 ZZXY= -1.9124 N-N= 2.153688560702D+02 E-N=-9.689050732651D+02 KE= 2.312797276246D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|STH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.8656743628,1.9051074249,-0.9776001701|C,-0.781758 6361,2.052458613,-0.2452008615|H,-2.6007085097,2.6843890639,-1.0459514 707|H,-2.0719132797,1.0140402793,-1.5380047888|H,-0.637859658,2.975113 1926,0.2910964188|C,0.3314674296,1.0444595774,-0.0602590686|H,1.268115 9801,1.4948264491,-0.3772581016|H,0.4343656884,0.8363069384,1.00239169 96|C,0.1436379922,-0.2869346369,-0.8187272291|H,-0.7910201455,-0.74311 52748,-0.5065851813|H,0.0812527827,-0.0934884576,-1.8833559572|C,1.285 2599151,-1.2333230153,-0.5349649178|C,2.1600405604,-1.64319382,-1.4286 823936|H,1.3691908272,-1.5664855023,0.485690705|H,2.9624538706,-2.3084 432786,-1.1723616286|H,2.1089353956,-1.3317158633,-2.4558888244||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6909705|RMSD=4.785e-009|RMSF=1.5 06e-005|Dipole=0.0447044,0.0415969,0.0990404|Quadrupole=-0.1305637,-0. 3956149,0.5261786,-0.6907402,0.5887968,0.2939958|PG=C01 [X(C6H10)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:40:09 2015.