Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1760. 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=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_ gauche.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 1.70613 7.0898 -0.55135 H 1.98709 7.55684 0.36943 H 0.63907 7.05672 -0.62344 C 2.26807 5.65657 -0.59238 H 1.87242 5.09473 0.2278 H 1.98711 5.18953 -1.51316 C 2.27556 7.89843 -1.73179 C 2.59965 7.27166 -2.88881 H 2.41533 8.95515 -1.63845 H 2.9953 7.8335 -3.70899 H 2.45989 6.21494 -2.98215 C 3.80383 5.70418 -0.48862 C 4.48307 6.77138 -0.97472 H 4.3346 4.89464 -0.03272 H 5.55012 6.80445 -0.90263 H 3.9523 7.58091 -1.43061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 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(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(4,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706126 7.089798 -0.551351 2 1 0 1.987090 7.556840 0.369427 3 1 0 0.639070 7.056724 -0.623444 4 6 0 2.268071 5.656573 -0.592378 5 1 0 1.872422 5.094728 0.227800 6 1 0 1.987107 5.189531 -1.513156 7 6 0 2.275565 7.898434 -1.731794 8 6 0 2.599653 7.271657 -2.888809 9 1 0 2.415330 8.955152 -1.638450 10 1 0 2.995303 7.833501 -3.708987 11 1 0 2.459887 6.214939 -2.982154 12 6 0 3.803834 5.704175 -0.488618 13 6 0 4.483067 6.771376 -0.974718 14 1 0 4.334601 4.894640 -0.032724 15 1 0 5.550123 6.804449 -0.902626 16 1 0 3.952301 7.580910 -1.430614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 C 2.509019 3.327561 3.003658 2.827019 3.870547 9 H 2.272510 2.483995 2.790944 3.463607 4.322095 10 H 3.490808 4.210284 3.959267 3.870547 4.925447 11 H 2.691159 3.641062 3.096367 2.461625 3.450187 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 C 2.827019 2.941697 3.870547 2.509019 3.327561 14 H 3.463607 3.572092 4.322095 2.272510 2.483995 15 H 3.870547 3.857385 4.925447 3.490808 4.210284 16 H 2.461625 2.665104 3.450187 2.691159 3.641062 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 2.569607 1.355200 0.000000 9 H 3.791962 1.070000 2.105120 0.000000 10 H 3.581719 2.105120 1.070000 2.425200 0.000000 11 H 1.852819 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.109335 3.717379 3.944430 13 C 3.003658 2.591620 2.731533 3.079766 3.289040 14 H 2.790944 4.018613 4.100911 4.769666 4.893418 15 H 3.959266 3.550642 3.587266 3.872194 3.932139 16 H 3.096367 1.732909 2.012865 2.072201 2.484076 11 12 13 14 15 11 H 0.000000 12 C 2.878333 0.000000 13 C 2.903908 1.355200 0.000000 14 H 3.735891 1.070000 2.105120 0.000000 15 H 3.771144 2.105120 1.070000 2.425200 0.000000 16 H 2.549599 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 -0.398271 1.200287 -0.516755 2 1 0 -0.004121 1.281607 -1.508185 3 1 0 -0.946943 2.087123 -0.277211 4 6 0 0.759829 1.027256 0.483477 5 1 0 1.409960 1.875188 0.426559 6 1 0 0.365679 0.945936 1.474907 7 6 0 -1.333974 -0.020102 -0.434836 8 6 0 -1.469954 -0.692446 0.733937 9 1 0 -1.876742 -0.337184 -1.300723 10 1 0 -2.120085 -1.540379 0.790855 11 1 0 -0.927188 -0.375363 1.599825 12 6 0 1.549506 -0.249124 0.138712 13 6 0 0.919806 -1.299524 -0.441552 14 1 0 2.595358 -0.306616 0.357317 15 1 0 1.468478 -2.186360 -0.681095 16 1 0 -0.126046 -1.242033 -0.660154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463785 3.5072427 2.6269727 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 232.2807616040 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= 8.47D-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=4724439. 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) = -231.630289131 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0010 ********************************************************************** 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72356 Alpha virt. eigenvalues -- 1.84269 1.92653 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.425646 0.384268 0.388068 0.266641 -0.038395 -0.044353 2 H 0.384268 0.493609 -0.021786 -0.043539 -0.002195 0.003360 3 H 0.388068 -0.021786 0.483725 -0.042344 -0.001859 -0.000335 4 C 0.266641 -0.043539 -0.042344 5.457195 0.393064 0.381240 5 H -0.038395 -0.002195 -0.001859 0.393064 0.488335 -0.024929 6 H -0.044353 0.003360 -0.000335 0.381240 -0.024929 0.508323 7 C 0.259669 -0.047444 -0.044040 -0.082531 0.003849 -0.003725 8 C -0.088281 0.002975 -0.000066 -0.013562 0.000144 -0.000995 9 H -0.028886 -0.001425 0.000357 0.002083 -0.000025 -0.000030 10 H 0.002580 -0.000041 -0.000058 0.000145 -0.000001 0.000011 11 H -0.001960 0.000045 0.000173 -0.003245 0.000150 0.001461 12 C -0.091770 -0.000357 0.004000 0.269860 -0.042201 -0.048525 13 C -0.004662 0.003890 -0.000135 -0.082876 0.002396 -0.000422 14 H 0.001996 0.000023 -0.000026 -0.031905 -0.001576 0.000695 15 H 0.000014 -0.000065 0.000002 0.002760 -0.000043 -0.000073 16 H -0.006656 0.000792 0.000307 -0.000934 -0.000099 0.000571 7 8 9 10 11 12 1 C 0.259669 -0.088281 -0.028886 0.002580 -0.001960 -0.091770 2 H -0.047444 0.002975 -0.001425 -0.000041 0.000045 -0.000357 3 H -0.044040 -0.000066 0.000357 -0.000058 0.000173 0.004000 4 C -0.082531 -0.013562 0.002083 0.000145 -0.003245 0.269860 5 H 0.003849 0.000144 -0.000025 -0.000001 0.000150 -0.042201 6 H -0.003725 -0.000995 -0.000030 0.000011 0.001461 -0.048525 7 C 5.536148 0.543673 0.403964 -0.052855 -0.054962 0.008518 8 C 0.543673 5.304460 -0.041346 0.396448 0.401619 0.004261 9 H 0.403964 -0.041346 0.430630 -0.001337 0.001838 0.000111 10 H -0.052855 0.396448 -0.001337 0.457999 -0.017392 -0.000050 11 H -0.054962 0.401619 0.001838 -0.017392 0.450238 -0.000323 12 C 0.008518 0.004261 0.000111 -0.000050 -0.000323 5.309064 13 C -0.080427 -0.069233 -0.000632 0.000295 0.000257 0.530430 14 H -0.000087 -0.000111 0.000000 0.000001 0.000011 0.405088 15 H 0.001171 0.001598 0.000011 -0.000010 -0.000002 -0.048824 16 H -0.056249 -0.038709 -0.002743 0.000548 0.000391 -0.060186 13 14 15 16 1 C -0.004662 0.001996 0.000014 -0.006656 2 H 0.003890 0.000023 -0.000065 0.000792 3 H -0.000135 -0.000026 0.000002 0.000307 4 C -0.082876 -0.031905 0.002760 -0.000934 5 H 0.002396 -0.001576 -0.000043 -0.000099 6 H -0.000422 0.000695 -0.000073 0.000571 7 C -0.080427 -0.000087 0.001171 -0.056249 8 C -0.069233 -0.000111 0.001598 -0.038709 9 H -0.000632 0.000000 0.000011 -0.002743 10 H 0.000295 0.000001 -0.000010 0.000548 11 H 0.000257 0.000011 -0.000002 0.000391 12 C 0.530430 0.405088 -0.048824 -0.060186 13 C 5.345551 -0.039917 0.392241 0.421334 14 H -0.039917 0.446138 -0.001982 0.001947 15 H 0.392241 -0.001982 0.473994 -0.018844 16 H 0.421334 0.001947 -0.018844 0.471453 Mulliken charges: 1 1 C -0.423919 2 H 0.227891 3 H 0.234019 4 C -0.472053 5 H 0.223384 6 H 0.227727 7 C -0.334672 8 C -0.402872 9 H 0.237430 10 H 0.213717 11 H 0.221700 12 C -0.239097 13 C -0.418091 14 H 0.219706 15 H 0.198052 16 H 0.287078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037991 4 C -0.020942 7 C -0.097242 8 C 0.032544 12 C -0.019391 13 C 0.067039 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= -0.9892 XXY= -3.3052 XXZ= -1.1143 XZZ= -3.3992 YZZ= 0.8459 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1393 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5613 XXXZ= 11.7119 YYYX= 1.0944 YYYZ= 3.2080 ZZZX= 3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= -3.1586 ZZXY= 3.1124 N-N= 2.322807616040D+02 E-N=-1.002949382145D+03 KE= 2.313925922152D+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 0.014328405 0.002690350 -0.017393708 2 1 0.000877356 0.003093481 0.008772078 3 1 -0.011597429 0.003142550 0.000408941 4 6 0.019809095 0.010481471 0.013041909 5 1 -0.005328000 -0.006902837 0.005840839 6 1 -0.005290397 -0.009832174 -0.002732410 7 6 -0.034421706 -0.030325370 -0.056770438 8 6 -0.043563101 0.038326931 0.024570010 9 1 -0.001628592 0.003466615 0.002587915 10 1 0.001434498 -0.002605895 -0.003835929 11 1 0.005368131 0.003378078 -0.007427148 12 6 0.010966854 0.043123927 -0.023030918 13 6 0.006119607 -0.039043795 0.036464194 14 1 -0.001823186 -0.005173941 -0.000963555 15 1 0.004732724 0.000189757 0.001161737 16 1 0.040015740 -0.014009148 0.019306484 ------------------------------------------------------------------- Cartesian Forces: Max 0.056770438 RMS 0.019751872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186922734 RMS 0.047686590 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=-3.10684352D-01 EMin= 2.36824106D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.28460610 RMS(Int)= 0.01433847 Iteration 2 RMS(Cart)= 0.03307311 RMS(Int)= 0.00087482 Iteration 3 RMS(Cart)= 0.00058652 RMS(Int)= 0.00085195 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00085195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00913 0.00000 0.00577 0.00577 2.02777 R2 2.02201 0.01144 0.00000 0.00723 0.00723 2.02923 R3 2.91018 0.04364 0.00000 0.03160 0.03160 2.94178 R4 2.91018 0.01084 0.00000 0.00785 0.00785 2.91802 R5 2.02201 0.01007 0.00000 0.00636 0.00636 2.02837 R6 2.02201 0.00803 0.00000 0.00507 0.00507 2.02708 R7 2.91018 0.06160 0.00000 0.04460 0.04460 2.95478 R8 2.56096 -0.03824 0.00000 -0.01941 -0.01941 2.54155 R9 2.02201 0.00344 0.00000 0.00217 0.00217 2.02418 R10 2.02201 0.00210 0.00000 0.00133 0.00133 2.02334 R11 2.02201 -0.00339 0.00000 -0.00214 -0.00214 2.01987 R12 2.56096 -0.03655 0.00000 -0.01855 -0.01855 2.54240 R13 2.02201 0.00260 0.00000 0.00164 0.00164 2.02365 R14 2.02201 0.00480 0.00000 0.00303 0.00303 2.02504 R15 2.02201 -0.03867 0.00000 -0.02443 -0.02443 1.99758 A1 1.91063 0.01531 0.00000 0.00677 0.00602 1.91665 A2 1.91063 -0.04539 0.00000 -0.03516 -0.03687 1.87376 A3 1.91063 -0.00129 0.00000 0.00963 0.00919 1.91982 A4 1.91063 -0.02049 0.00000 -0.01613 -0.01472 1.89591 A5 1.91063 -0.07397 0.00000 -0.06916 -0.06866 1.84197 A6 1.91063 0.12583 0.00000 0.10405 0.10408 2.01471 A7 1.91063 -0.04149 0.00000 -0.03397 -0.03167 1.87896 A8 1.91063 -0.05644 0.00000 -0.04235 -0.04507 1.86556 A9 1.91063 0.18692 0.00000 0.15471 0.15489 2.06552 A10 1.91063 0.02136 0.00000 0.00845 0.00639 1.91703 A11 1.91063 -0.09072 0.00000 -0.08247 -0.08144 1.82919 A12 1.91063 -0.01963 0.00000 -0.00436 -0.00567 1.90496 A13 2.09440 0.03939 0.00000 0.03203 0.03196 2.12636 A14 2.09440 -0.02260 0.00000 -0.01867 -0.01873 2.07566 A15 2.09440 -0.01680 0.00000 -0.01335 -0.01342 2.08098 A16 2.09440 -0.00017 0.00000 -0.00015 -0.00015 2.09424 A17 2.09440 0.00914 0.00000 0.00838 0.00838 2.10277 A18 2.09440 -0.00897 0.00000 -0.00822 -0.00823 2.08617 A19 2.09440 0.17681 0.00000 0.14374 0.14372 2.23811 A20 2.09440 -0.09231 0.00000 -0.07545 -0.07547 2.01893 A21 2.09440 -0.08450 0.00000 -0.06829 -0.06831 2.02608 A22 2.09440 -0.01715 0.00000 -0.01572 -0.01573 2.07867 A23 2.09440 0.03360 0.00000 0.03080 0.03078 2.12518 A24 2.09440 -0.01645 0.00000 -0.01508 -0.01509 2.07930 D1 1.04720 0.00756 0.00000 0.01424 0.01437 1.06156 D2 3.14159 -0.02625 0.00000 -0.02214 -0.02127 3.12032 D3 -1.04720 0.02961 0.00000 0.04132 0.04139 -1.00580 D4 -1.04720 0.02915 0.00000 0.03736 0.03710 -1.01009 D5 1.04720 -0.00466 0.00000 0.00097 0.00147 1.04867 D6 -3.14159 0.05120 0.00000 0.06443 0.06413 -3.07746 D7 3.14159 0.05524 0.00000 0.06822 0.06765 -3.07394 D8 -1.04720 0.02143 0.00000 0.03184 0.03202 -1.01518 D9 1.04720 0.07729 0.00000 0.09530 0.09468 1.14188 D10 2.61799 0.03623 0.00000 0.04578 0.04641 2.66440 D11 -0.52360 0.02023 0.00000 0.02439 0.02504 -0.49855 D12 -1.57080 0.00890 0.00000 0.01762 0.01847 -1.55232 D13 1.57080 -0.00711 0.00000 -0.00377 -0.00289 1.56791 D14 0.52360 0.01555 0.00000 0.01923 0.01771 0.54131 D15 -2.61799 -0.00045 0.00000 -0.00216 -0.00365 -2.62165 D16 -0.52360 0.00795 0.00000 0.00982 0.00766 -0.51594 D17 2.61799 -0.00142 0.00000 -0.00271 -0.00485 2.61314 D18 -2.61799 -0.00015 0.00000 0.00720 0.00875 -2.60924 D19 0.52360 -0.00952 0.00000 -0.00533 -0.00376 0.51984 D20 1.57080 0.04127 0.00000 0.05002 0.05061 1.62140 D21 -1.57080 0.03189 0.00000 0.03749 0.03810 -1.53270 D22 -3.14159 -0.00764 0.00000 -0.01023 -0.01025 3.13134 D23 0.00000 -0.00968 0.00000 -0.01284 -0.01286 -0.01286 D24 0.00000 0.00836 0.00000 0.01116 0.01118 0.01118 D25 -3.14159 0.00632 0.00000 0.00855 0.00857 -3.13302 D26 -3.14159 -0.00536 0.00000 -0.00712 -0.00714 3.13446 D27 0.00000 0.00220 0.00000 0.00254 0.00253 0.00252 D28 0.00000 0.00401 0.00000 0.00540 0.00542 0.00542 D29 3.14159 0.01157 0.00000 0.01507 0.01508 -3.12652 Item Value Threshold Converged? Maximum Force 0.186923 0.000450 NO RMS Force 0.047687 0.000300 NO Maximum Displacement 1.115043 0.001800 NO RMS Displacement 0.306590 0.001200 NO Predicted change in Energy=-1.237610D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661761 7.103704 -0.631691 2 1 0 1.904934 7.625474 0.273883 3 1 0 0.600432 6.951189 -0.690171 4 6 0 2.361084 5.714304 -0.569287 5 1 0 1.972769 5.192428 0.284513 6 1 0 2.095655 5.191205 -1.467379 7 6 0 2.022695 7.973457 -1.855480 8 6 0 2.338069 7.429250 -3.044268 9 1 0 2.001815 9.039905 -1.757440 10 1 0 2.574547 8.060600 -3.876061 11 1 0 2.357283 6.367573 -3.166532 12 6 0 3.913930 5.672111 -0.391123 13 6 0 4.823724 6.575184 -0.799517 14 1 0 4.297982 4.820199 0.131859 15 1 0 5.860514 6.400854 -0.592121 16 1 0 4.542356 7.455991 -1.311781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073052 0.000000 3 H 1.073824 1.756640 0.000000 4 C 1.556721 2.138125 2.155085 0.000000 5 H 2.142225 2.434014 2.434452 1.073367 0.000000 6 H 2.131734 2.999004 2.436655 1.072685 1.756196 7 C 1.544152 2.160821 2.103761 2.621559 3.509442 8 C 2.526639 3.352049 2.964743 3.011163 4.027108 9 H 2.265352 2.477150 2.732338 3.549705 4.355857 10 H 3.503537 4.226080 3.908685 4.060225 5.089098 11 H 2.729663 3.690987 3.091844 2.678144 3.665859 12 C 2.679478 2.879918 3.564371 1.563603 2.110613 13 C 3.210219 3.282473 4.241406 2.618915 3.348892 14 H 3.570304 3.690043 4.346116 2.245574 2.359762 15 H 4.257358 4.230398 5.289702 3.566214 4.164534 16 H 2.980681 3.082052 4.022435 2.888377 3.778180 6 7 8 9 10 6 H 0.000000 7 C 2.810137 0.000000 8 C 2.748488 1.344930 0.000000 9 H 3.860755 1.071149 2.088828 0.000000 10 H 3.776839 2.096397 1.070703 2.403251 0.000000 11 H 2.083125 2.099921 1.068867 3.041917 1.848507 12 C 2.166961 3.319233 3.551064 4.106707 4.432112 13 C 3.131101 3.303935 3.456416 3.867251 4.090279 14 H 2.746898 4.366862 4.553701 5.162146 5.434506 15 H 4.050122 4.335667 4.413416 4.817896 4.933214 16 H 3.337635 2.629082 2.803766 3.026837 3.288367 11 12 13 14 15 11 H 0.000000 12 C 3.257255 0.000000 13 C 3.424790 1.345382 0.000000 14 H 4.127961 1.070869 2.055199 0.000000 15 H 4.347566 2.088218 1.071606 2.337547 0.000000 16 H 3.065827 2.103511 1.057072 3.015164 1.835420 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 -0.659532 1.096432 -0.491512 2 1 0 -0.290582 1.267135 -1.484577 3 1 0 -1.307545 1.901718 -0.200491 4 6 0 0.569542 1.077208 0.463677 5 1 0 1.048633 2.035413 0.397092 6 1 0 0.190683 0.927821 1.456049 7 6 0 -1.539295 -0.172332 -0.465853 8 6 0 -1.681166 -0.914766 0.646578 9 1 0 -2.065413 -0.456055 -1.354707 10 1 0 -2.306233 -1.783980 0.633819 11 1 0 -1.171659 -0.645457 1.546773 12 6 0 1.707879 0.041332 0.187991 13 6 0 1.608358 -1.172998 -0.382578 14 1 0 2.691991 0.344086 0.482313 15 1 0 2.493244 -1.764487 -0.506903 16 1 0 0.682165 -1.555448 -0.719181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0222711 2.6451917 2.0999334 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 221.5164627952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995365 -0.002658 0.029435 -0.091512 Ang= -11.04 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=4723793. 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) = -231.676192865 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0026 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 0.020133510 0.007077927 -0.010968356 2 1 -0.002127843 0.006763406 0.005441237 3 1 -0.008882618 -0.003032509 0.006862580 4 6 0.021719741 0.011956636 -0.000190852 5 1 -0.008621761 -0.006032690 0.002116199 6 1 -0.000769431 -0.011981241 -0.002291759 7 6 0.010770414 -0.032623890 -0.026096527 8 6 -0.011373256 0.022776833 0.034065085 9 1 -0.001572911 0.001886600 0.003968933 10 1 -0.000095786 -0.002820347 -0.004188357 11 1 0.002943559 -0.000419544 -0.005623564 12 6 0.007691490 0.033321940 -0.014977731 13 6 -0.027848245 -0.030861827 0.017271149 14 1 -0.004590115 -0.006466083 0.001063663 15 1 0.002090435 0.002426460 -0.001208451 16 1 0.000532817 0.008028330 -0.005243249 ------------------------------------------------------------------- Cartesian Forces: Max 0.034065085 RMS 0.013705168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034040294 RMS 0.007871664 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= -4.59D-02 DEPred=-1.24D-01 R= 3.71D-01 Trust test= 3.71D-01 RLast= 3.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.01219 0.01233 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03586 Eigenvalues --- 0.03980 0.05304 0.05411 0.09560 0.10006 Eigenvalues --- 0.13097 0.13462 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21908 0.22063 Eigenvalues --- 0.22132 0.28007 0.28504 0.28519 0.36966 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52886 Eigenvalues --- 0.53927 1.19497 RFO step: Lambda=-1.39331434D-02 EMin= 2.36821489D-03 Quartic linear search produced a step of -0.01293. Iteration 1 RMS(Cart)= 0.08897512 RMS(Int)= 0.00310368 Iteration 2 RMS(Cart)= 0.00425269 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00024304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00740 -0.00007 0.01833 0.01825 2.04603 R2 2.02923 0.00884 -0.00009 0.02186 0.02177 2.05100 R3 2.94178 -0.00489 -0.00041 -0.01893 -0.01934 2.92243 R4 2.91802 -0.00784 -0.00010 -0.02649 -0.02660 2.89143 R5 2.02837 0.00774 -0.00008 0.01913 0.01905 2.04742 R6 2.02708 0.00795 -0.00007 0.01980 0.01974 2.04682 R7 2.95478 -0.02250 -0.00058 -0.07806 -0.07863 2.87615 R8 2.54155 -0.03134 0.00025 -0.05397 -0.05372 2.48783 R9 2.02418 0.00227 -0.00003 0.00559 0.00556 2.02974 R10 2.02334 0.00157 -0.00002 0.00388 0.00386 2.02720 R11 2.01987 0.00111 0.00003 0.00303 0.00306 2.02293 R12 2.54240 -0.03404 0.00024 -0.05885 -0.05861 2.48379 R13 2.02365 0.00402 -0.00002 0.01009 0.01007 2.03372 R14 2.02504 0.00139 -0.00004 0.00328 0.00324 2.02828 R15 1.99758 0.00909 0.00032 0.02539 0.02571 2.02329 A1 1.91665 -0.00217 -0.00008 -0.04106 -0.04093 1.87573 A2 1.87376 0.00243 0.00048 0.02661 0.02700 1.90076 A3 1.91982 -0.00323 -0.00012 -0.01074 -0.01124 1.90859 A4 1.89591 -0.00421 0.00019 -0.02609 -0.02606 1.86986 A5 1.84197 0.00231 0.00089 0.02823 0.02926 1.87123 A6 2.01471 0.00448 -0.00135 0.01833 0.01676 2.03148 A7 1.87896 0.00044 0.00041 -0.00758 -0.00703 1.87194 A8 1.86556 0.00919 0.00058 0.06751 0.06857 1.93414 A9 2.06552 -0.01125 -0.00200 -0.05299 -0.05467 2.01085 A10 1.91703 -0.00548 -0.00008 -0.05247 -0.05242 1.86460 A11 1.82919 0.00587 0.00105 0.03058 0.03122 1.86041 A12 1.90496 0.00077 0.00007 0.00852 0.00936 1.91432 A13 2.12636 0.01728 -0.00041 0.06966 0.06886 2.19521 A14 2.07566 -0.01276 0.00024 -0.05831 -0.05843 2.01723 A15 2.08098 -0.00454 0.00017 -0.01234 -0.01258 2.06840 A16 2.09424 0.00217 0.00000 0.01230 0.01230 2.10654 A17 2.10277 0.00509 -0.00011 0.02805 0.02794 2.13071 A18 2.08617 -0.00726 0.00011 -0.04036 -0.04026 2.04591 A19 2.23811 -0.00047 -0.00186 -0.01474 -0.01660 2.22151 A20 2.01893 -0.00651 0.00098 -0.03048 -0.02951 1.98942 A21 2.02608 0.00698 0.00088 0.04523 0.04611 2.07219 A22 2.07867 0.00222 0.00020 0.01396 0.01412 2.09278 A23 2.12518 0.00190 -0.00040 0.00811 0.00766 2.13284 A24 2.07930 -0.00411 0.00020 -0.02192 -0.02177 2.05753 D1 1.06156 0.00052 -0.00019 0.06237 0.06223 1.12379 D2 3.12032 -0.00087 0.00028 0.03240 0.03267 -3.13020 D3 -1.00580 -0.00016 -0.00054 0.06291 0.06183 -0.94398 D4 -1.01009 0.00402 -0.00048 0.11039 0.11007 -0.90002 D5 1.04867 0.00264 -0.00002 0.08043 0.08052 1.12918 D6 -3.07746 0.00334 -0.00083 0.11093 0.10968 -2.96779 D7 -3.07394 0.00125 -0.00088 0.08142 0.08099 -2.99295 D8 -1.01518 -0.00014 -0.00041 0.05146 0.05143 -0.96375 D9 1.14188 0.00057 -0.00122 0.08197 0.08059 1.22247 D10 2.66440 0.00325 -0.00060 0.06907 0.06818 2.73258 D11 -0.49855 0.00183 -0.00032 0.01460 0.01449 -0.48406 D12 -1.55232 0.00033 -0.00024 0.03098 0.03029 -1.52203 D13 1.56791 -0.00109 0.00004 -0.02349 -0.02340 1.54451 D14 0.54131 -0.00066 -0.00023 0.02911 0.02885 0.57016 D15 -2.62165 -0.00208 0.00005 -0.02536 -0.02483 -2.64648 D16 -0.51594 -0.00126 -0.00010 0.02932 0.02901 -0.48693 D17 2.61314 -0.00124 0.00006 0.02981 0.02966 2.64280 D18 -2.60924 0.00055 -0.00011 0.04805 0.04813 -2.56112 D19 0.51984 0.00057 0.00005 0.04855 0.04878 0.56861 D20 1.62140 0.00344 -0.00065 0.08874 0.08811 1.70952 D21 -1.53270 0.00347 -0.00049 0.08923 0.08876 -1.44394 D22 3.13134 -0.00178 0.00013 -0.05217 -0.05239 3.07895 D23 -0.01286 -0.00195 0.00017 -0.05615 -0.05634 -0.06919 D24 0.01118 -0.00026 -0.00014 0.00301 0.00322 0.01440 D25 -3.13302 -0.00043 -0.00011 -0.00097 -0.00073 -3.13375 D26 3.13446 0.00005 0.00009 0.00184 0.00193 3.13639 D27 0.00252 -0.00069 -0.00003 -0.01659 -0.01662 -0.01410 D28 0.00542 0.00010 -0.00007 0.00181 0.00174 0.00716 D29 -3.12652 -0.00064 -0.00020 -0.01662 -0.01682 3.13985 Item Value Threshold Converged? Maximum Force 0.034040 0.000450 NO RMS Force 0.007872 0.000300 NO Maximum Displacement 0.259758 0.001800 NO RMS Displacement 0.088852 0.001200 NO Predicted change in Energy=-8.234397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755935 7.099298 -0.647530 2 1 0 2.037788 7.655753 0.237446 3 1 0 0.679064 6.966799 -0.619902 4 6 0 2.390282 5.690672 -0.576881 5 1 0 1.950593 5.182479 0.272987 6 1 0 2.136765 5.109833 -1.455246 7 6 0 2.078302 7.928824 -1.892161 8 6 0 2.285276 7.452780 -3.102005 9 1 0 2.064526 8.994139 -1.755812 10 1 0 2.449754 8.114530 -3.930147 11 1 0 2.303437 6.401679 -3.303990 12 6 0 3.897258 5.668143 -0.364810 13 6 0 4.765717 6.586850 -0.724410 14 1 0 4.253720 4.792174 0.148816 15 1 0 5.808519 6.450710 -0.509834 16 1 0 4.472612 7.478767 -1.239117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082712 0.000000 3 H 1.085343 1.748094 0.000000 4 C 1.546485 2.156136 2.135091 0.000000 5 H 2.135284 2.475065 2.365974 1.083449 0.000000 6 H 2.180690 3.058873 2.504199 1.083129 1.739749 7 C 1.530078 2.147425 2.121792 2.614693 3.499512 8 C 2.535665 3.354754 2.996153 3.080958 4.081280 9 H 2.216740 2.401056 2.705532 3.522625 4.319462 10 H 3.505375 4.212958 3.925602 4.137997 5.149021 11 H 2.800573 3.766303 3.187833 2.819610 3.795486 12 C 2.591024 2.787639 3.479706 1.521992 2.105269 13 C 3.054064 3.083718 4.105608 2.543147 3.300300 14 H 3.492266 3.621918 4.254184 2.192336 2.339263 15 H 4.106466 4.028519 5.156526 3.502356 4.135796 16 H 2.806120 2.853056 3.877698 2.823463 3.730948 6 7 8 9 10 6 H 0.000000 7 C 2.853247 0.000000 8 C 2.867625 1.316502 0.000000 9 H 3.896587 1.074094 2.058337 0.000000 10 H 3.905291 2.079868 1.072746 2.376940 0.000000 11 H 2.261526 2.091917 1.070486 3.028990 1.829573 12 C 2.144783 3.279036 3.643576 4.044261 4.559792 13 C 3.102755 3.222846 3.543357 3.762348 4.239603 14 H 2.674961 4.328580 4.639120 5.106534 5.561500 15 H 4.021633 4.243838 4.487397 4.694569 5.074262 16 H 3.333878 2.522249 2.873233 2.891748 3.426046 11 12 13 14 15 11 H 0.000000 12 C 3.423028 0.000000 13 C 3.570902 1.314365 0.000000 14 H 4.279717 1.076196 2.060468 0.000000 15 H 4.482779 2.070353 1.073318 2.366847 0.000000 16 H 3.182631 2.091364 1.070677 3.031840 1.836682 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 -0.521274 1.047072 -0.540816 2 1 0 -0.120646 1.109408 -1.544746 3 1 0 -1.087848 1.954791 -0.359132 4 6 0 0.651793 1.032799 0.466818 5 1 0 1.158131 1.987072 0.384083 6 1 0 0.285192 0.959318 1.483368 7 6 0 -1.503029 -0.123614 -0.458421 8 6 0 -1.842330 -0.767813 0.638420 9 1 0 -1.995084 -0.381771 -1.377613 10 1 0 -2.584087 -1.542313 0.611372 11 1 0 -1.394053 -0.551989 1.586264 12 6 0 1.703467 -0.039899 0.222353 13 6 0 1.530251 -1.207732 -0.355330 14 1 0 2.688289 0.226908 0.564607 15 1 0 2.362073 -1.876033 -0.471339 16 1 0 0.574766 -1.530264 -0.715012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2664200 2.6032038 2.1301291 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 223.2256022436 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 0.013505 0.011885 0.032609 Ang= 4.27 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=4723864. 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) = -231.683852774 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.002453982 0.000301730 -0.007260940 2 1 0.000706966 -0.000274918 0.000303110 3 1 -0.002001457 0.002317003 0.001665767 4 6 0.006231303 0.005281755 0.004164504 5 1 -0.003030401 -0.001493894 -0.000193352 6 1 -0.000890823 -0.000595145 -0.001271429 7 6 -0.004674149 -0.005543717 0.001287125 8 6 -0.000462312 0.002441416 0.002943560 9 1 -0.000094775 0.001480649 0.001993285 10 1 0.000507600 -0.001329391 -0.001538063 11 1 0.000637869 -0.001390767 -0.002185806 12 6 -0.004111603 -0.001626089 -0.000013266 13 6 0.000766253 -0.000184005 0.001827725 14 1 0.000624525 -0.001274986 -0.001345395 15 1 0.000975244 0.002374957 -0.000878770 16 1 0.002361778 -0.000484597 0.000501945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007260940 RMS 0.002489402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005737447 RMS 0.001738755 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= -7.66D-03 DEPred=-8.23D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1151D+00 Trust test= 9.30D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00284 0.01265 0.01308 Eigenvalues --- 0.02679 0.02681 0.02684 0.02697 0.03594 Eigenvalues --- 0.04116 0.05265 0.05368 0.09723 0.09777 Eigenvalues --- 0.13079 0.13701 0.14784 0.15980 0.16000 Eigenvalues --- 0.16000 0.16069 0.16230 0.21564 0.22018 Eigenvalues --- 0.22646 0.26834 0.28457 0.29008 0.36351 Eigenvalues --- 0.36994 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.53621 Eigenvalues --- 0.55190 1.19176 RFO step: Lambda=-2.63885578D-03 EMin= 2.33383591D-03 Quartic linear search produced a step of 0.06102. Iteration 1 RMS(Cart)= 0.13288570 RMS(Int)= 0.00880118 Iteration 2 RMS(Cart)= 0.01261690 RMS(Int)= 0.00013462 Iteration 3 RMS(Cart)= 0.00006788 RMS(Int)= 0.00012497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04603 0.00029 0.00111 -0.00025 0.00087 2.04690 R2 2.05100 0.00175 0.00133 0.00357 0.00490 2.05590 R3 2.92243 -0.00049 -0.00118 -0.01112 -0.01230 2.91013 R4 2.89143 -0.00525 -0.00162 -0.02218 -0.02380 2.86763 R5 2.04742 0.00178 0.00116 0.00382 0.00499 2.05241 R6 2.04682 0.00156 0.00120 0.00356 0.00477 2.05158 R7 2.87615 0.00064 -0.00480 -0.01206 -0.01686 2.85929 R8 2.48783 0.00093 -0.00328 0.00530 0.00202 2.48985 R9 2.02974 0.00172 0.00034 0.00443 0.00477 2.03452 R10 2.02720 0.00045 0.00024 0.00100 0.00124 2.02844 R11 2.02293 0.00179 0.00019 0.00570 0.00589 2.02882 R12 2.48379 0.00351 -0.00358 0.01000 0.00643 2.49022 R13 2.03372 0.00060 0.00061 0.00152 0.00214 2.03585 R14 2.02828 0.00047 0.00020 0.00061 0.00080 2.02908 R15 2.02329 -0.00129 0.00157 0.00351 0.00508 2.02837 A1 1.87573 -0.00055 -0.00250 -0.01031 -0.01282 1.86291 A2 1.90076 -0.00139 0.00165 0.00091 0.00243 1.90319 A3 1.90859 0.00100 -0.00069 0.00144 0.00064 1.90922 A4 1.86986 0.00177 -0.00159 0.02233 0.02082 1.89067 A5 1.87123 -0.00210 0.00179 0.00998 0.01191 1.88314 A6 2.03148 0.00115 0.00102 -0.02336 -0.02235 2.00913 A7 1.87194 -0.00099 -0.00043 0.01323 0.01290 1.88484 A8 1.93414 -0.00328 0.00418 -0.01397 -0.00997 1.92417 A9 2.01085 0.00574 -0.00334 -0.01653 -0.02000 1.99085 A10 1.86460 0.00008 -0.00320 -0.01351 -0.01667 1.84794 A11 1.86041 -0.00128 0.00190 0.03575 0.03769 1.89810 A12 1.91432 -0.00056 0.00057 -0.00249 -0.00221 1.91211 A13 2.19521 0.00129 0.00420 -0.00084 0.00295 2.19816 A14 2.01723 -0.00243 -0.00357 -0.00938 -0.01337 2.00386 A15 2.06840 0.00116 -0.00077 0.01377 0.01258 2.08098 A16 2.10654 0.00142 0.00075 0.00957 0.01030 2.11684 A17 2.13071 0.00127 0.00171 0.00619 0.00787 2.13858 A18 2.04591 -0.00270 -0.00246 -0.01584 -0.01832 2.02759 A19 2.22151 0.00347 -0.00101 -0.02636 -0.02741 2.19410 A20 1.98942 -0.00151 -0.00180 0.01503 0.01319 2.00261 A21 2.07219 -0.00196 0.00281 0.01149 0.01427 2.08646 A22 2.09278 0.00219 0.00086 0.01966 0.02051 2.11330 A23 2.13284 0.00102 0.00047 -0.00310 -0.00264 2.13020 A24 2.05753 -0.00321 -0.00133 -0.01658 -0.01791 2.03962 D1 1.12379 0.00185 0.00380 0.14124 0.14504 1.26883 D2 -3.13020 -0.00037 0.00199 0.12527 0.12717 -3.00302 D3 -0.94398 0.00067 0.00377 0.09687 0.10069 -0.84328 D4 -0.90002 0.00227 0.00672 0.14102 0.14771 -0.75231 D5 1.12918 0.00004 0.00491 0.12505 0.12984 1.25902 D6 -2.96779 0.00108 0.00669 0.09665 0.10336 -2.86443 D7 -2.99295 0.00290 0.00494 0.12640 0.13142 -2.86153 D8 -0.96375 0.00068 0.00314 0.11043 0.11355 -0.85020 D9 1.22247 0.00172 0.00492 0.08203 0.08707 1.30954 D10 2.73258 0.00000 0.00416 -0.12296 -0.11864 2.61394 D11 -0.48406 0.00045 0.00088 -0.06574 -0.06496 -0.54902 D12 -1.52203 -0.00127 0.00185 -0.12895 -0.12697 -1.64900 D13 1.54451 -0.00082 -0.00143 -0.07173 -0.07329 1.47122 D14 0.57016 0.00017 0.00176 -0.10770 -0.10584 0.46432 D15 -2.64648 0.00062 -0.00152 -0.05048 -0.05215 -2.69863 D16 -0.48693 0.00163 0.00177 0.17405 0.17577 -0.31116 D17 2.64280 0.00164 0.00181 0.19019 0.19194 2.83474 D18 -2.56112 0.00033 0.00294 0.14224 0.14522 -2.41589 D19 0.56861 0.00034 0.00298 0.15838 0.16139 0.73001 D20 1.70952 0.00121 0.00538 0.14014 0.14555 1.85506 D21 -1.44394 0.00121 0.00542 0.15629 0.16171 -1.28222 D22 3.07895 0.00038 -0.00320 0.03640 0.03340 3.11235 D23 -0.06919 -0.00006 -0.00344 0.02261 0.01937 -0.04983 D24 0.01440 0.00005 0.00020 -0.02142 -0.02141 -0.00702 D25 -3.13375 -0.00039 -0.00004 -0.03521 -0.03545 3.11399 D26 3.13639 -0.00018 0.00012 0.00236 0.00249 3.13888 D27 -0.01410 -0.00006 -0.00101 -0.00060 -0.00161 -0.01571 D28 0.00716 -0.00019 0.00011 -0.01446 -0.01436 -0.00721 D29 3.13985 -0.00007 -0.00103 -0.01743 -0.01846 3.12139 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.559499 0.001800 NO RMS Displacement 0.132526 0.001200 NO Predicted change in Energy=-1.839012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813902 7.131851 -0.638412 2 1 0 2.210874 7.690387 0.200463 3 1 0 0.737317 7.071935 -0.493591 4 6 0 2.387008 5.702835 -0.607001 5 1 0 1.909655 5.167772 0.208736 6 1 0 2.114633 5.168827 -1.512145 7 6 0 2.069737 7.900325 -1.921669 8 6 0 2.258969 7.373132 -3.114252 9 1 0 2.071471 8.971555 -1.814090 10 1 0 2.408093 7.990703 -3.979445 11 1 0 2.292138 6.312614 -3.278036 12 6 0 3.886788 5.643565 -0.415884 13 6 0 4.726787 6.640408 -0.608787 14 1 0 4.263267 4.685618 -0.097707 15 1 0 5.781067 6.515995 -0.447732 16 1 0 4.397844 7.605906 -0.943043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083171 0.000000 3 H 1.087934 1.742287 0.000000 4 C 1.539975 2.152530 2.146806 0.000000 5 H 2.141129 2.540548 2.343816 1.086087 0.000000 6 H 2.169634 3.049681 2.560521 1.085651 1.733046 7 C 1.517483 2.137157 2.121552 2.580306 3.468587 8 C 2.527071 3.330210 3.045325 3.015393 4.003483 9 H 2.198425 2.391495 2.670626 3.498737 4.311238 10 H 3.500457 4.195321 3.973262 4.075312 5.075258 11 H 2.804902 3.742301 3.278287 2.741397 3.689787 12 C 2.561516 2.716257 3.459110 1.513069 2.127341 13 C 2.954199 2.843794 4.014394 2.520637 3.282260 14 H 3.503684 3.651008 4.275927 2.194187 2.421955 15 H 4.019208 3.813874 5.074504 3.493742 4.151685 16 H 2.644671 2.469328 3.726472 2.788918 3.669083 6 7 8 9 10 6 H 0.000000 7 C 2.762392 0.000000 8 C 2.728835 1.317572 0.000000 9 H 3.814941 1.076620 2.068945 0.000000 10 H 3.759877 2.087366 1.073402 2.400864 0.000000 11 H 2.111428 2.100005 1.073603 3.043321 1.822473 12 C 2.137217 3.265276 3.594772 4.040529 4.516034 13 C 3.131287 3.220398 3.592265 3.733324 4.308245 14 H 2.617394 4.297994 4.509931 5.110694 5.425232 15 H 4.048528 4.226444 4.500021 4.653796 5.101443 16 H 3.387667 2.542533 3.056652 2.834737 3.650605 11 12 13 14 15 11 H 0.000000 12 C 3.344016 0.000000 13 C 3.627651 1.317765 0.000000 14 H 4.080067 1.077328 2.072982 0.000000 15 H 4.497178 2.085772 1.073743 2.403438 0.000000 16 H 3.399823 2.095198 1.073367 3.043154 1.829356 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 -0.488745 0.971539 -0.620971 2 1 0 -0.021275 0.892726 -1.594891 3 1 0 -1.030722 1.914787 -0.609004 4 6 0 0.607247 1.029050 0.459315 5 1 0 1.079970 2.005408 0.406005 6 1 0 0.163604 0.967421 1.448264 7 6 0 -1.498750 -0.148740 -0.454779 8 6 0 -1.836807 -0.722998 0.681856 9 1 0 -1.976519 -0.465203 -1.366205 10 1 0 -2.582592 -1.494226 0.716566 11 1 0 -1.377094 -0.466363 1.617498 12 6 0 1.672514 -0.035711 0.314857 13 6 0 1.564596 -1.140386 -0.395462 14 1 0 2.582314 0.160165 0.857564 15 1 0 2.371614 -1.846701 -0.448044 16 1 0 0.670374 -1.384534 -0.936642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3691216 2.5821413 2.2054785 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 224.3612696209 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= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.013490 0.007733 -0.004311 Ang= 1.85 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=4723837. 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) = -231.685321163 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.002490364 -0.000996729 -0.002869705 2 1 0.000420111 -0.000217568 0.000510510 3 1 -0.000080869 0.000997469 0.000161518 4 6 -0.001288538 0.001081284 0.002740673 5 1 0.001275068 -0.000350559 0.000757353 6 1 -0.000011851 -0.000344434 0.000616972 7 6 -0.000067787 -0.001047899 -0.002225919 8 6 0.000275881 0.001857695 0.001546265 9 1 -0.001651141 0.000157684 -0.001046098 10 1 -0.000084086 -0.000124296 -0.000084186 11 1 -0.000417141 0.001334957 -0.000738972 12 6 0.001680673 0.000521744 -0.001353304 13 6 -0.000241379 -0.002135060 0.002182637 14 1 0.000572344 0.000613587 -0.000847199 15 1 -0.000027810 0.000524058 -0.000232034 16 1 0.002136890 -0.001871932 0.000881488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869705 RMS 0.001236303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503126 RMS 0.002558754 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.47D-03 DEPred=-1.84D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8042D+00 Trust test= 7.98D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00927 0.01263 0.01304 Eigenvalues --- 0.02660 0.02682 0.02697 0.02722 0.03525 Eigenvalues --- 0.03742 0.05294 0.05477 0.09539 0.09649 Eigenvalues --- 0.12840 0.13344 0.13784 0.15999 0.16000 Eigenvalues --- 0.16063 0.16109 0.16155 0.21344 0.22102 Eigenvalues --- 0.22961 0.27008 0.28444 0.29386 0.36166 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37462 0.53693 Eigenvalues --- 0.56161 1.20819 RFO step: Lambda=-2.64103930D-03 EMin= 1.32576113D-03 Quartic linear search produced a step of -0.00495. Iteration 1 RMS(Cart)= 0.12883335 RMS(Int)= 0.00921065 Iteration 2 RMS(Cart)= 0.01582168 RMS(Int)= 0.00027487 Iteration 3 RMS(Cart)= 0.00017702 RMS(Int)= 0.00025461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04690 0.00044 0.00000 0.00650 0.00649 2.05339 R2 2.05590 0.00005 -0.00002 0.01113 0.01111 2.06700 R3 2.91013 0.00344 0.00006 0.00303 0.00309 2.91322 R4 2.86763 0.00293 0.00012 -0.01961 -0.01949 2.84814 R5 2.05241 0.00018 -0.00002 0.01083 0.01080 2.06321 R6 2.05158 -0.00034 -0.00002 0.00914 0.00912 2.06070 R7 2.85929 0.00426 0.00008 -0.00431 -0.00422 2.85506 R8 2.48985 -0.00191 -0.00001 -0.01543 -0.01544 2.47441 R9 2.03452 0.00005 -0.00002 0.00693 0.00690 2.04142 R10 2.02844 -0.00002 -0.00001 0.00235 0.00234 2.03078 R11 2.02882 -0.00122 -0.00003 0.00366 0.00363 2.03245 R12 2.49022 -0.00186 -0.00003 -0.01088 -0.01091 2.47931 R13 2.03585 -0.00060 -0.00001 0.00313 0.00312 2.03898 R14 2.02908 -0.00012 0.00000 0.00213 0.00212 2.03120 R15 2.02837 -0.00261 -0.00003 -0.00441 -0.00443 2.02394 A1 1.86291 0.00081 0.00006 -0.01807 -0.01803 1.84487 A2 1.90319 -0.00261 -0.00001 -0.01776 -0.01759 1.88560 A3 1.90922 -0.00167 0.00000 -0.01066 -0.01053 1.89869 A4 1.89067 -0.00143 -0.00010 0.01511 0.01473 1.90541 A5 1.88314 -0.00319 -0.00006 -0.00741 -0.00813 1.87501 A6 2.00913 0.00767 0.00011 0.03537 0.03527 2.04440 A7 1.88484 -0.00152 -0.00006 0.00701 0.00590 1.89075 A8 1.92417 -0.00341 0.00005 -0.03022 -0.02984 1.89433 A9 1.99085 0.01050 0.00010 0.05134 0.05103 2.04188 A10 1.84794 0.00132 0.00008 -0.01945 -0.01946 1.82848 A11 1.89810 -0.00485 -0.00019 0.00747 0.00622 1.90432 A12 1.91211 -0.00269 0.00001 -0.02028 -0.01976 1.89235 A13 2.19816 0.00462 -0.00001 0.03854 0.03836 2.23652 A14 2.00386 -0.00156 0.00007 -0.03343 -0.03353 1.97033 A15 2.08098 -0.00307 -0.00006 -0.00448 -0.00471 2.07627 A16 2.11684 -0.00039 -0.00005 0.01120 0.01115 2.12799 A17 2.13858 0.00108 -0.00004 0.02000 0.01996 2.15854 A18 2.02759 -0.00068 0.00009 -0.03118 -0.03109 1.99650 A19 2.19410 0.00767 0.00014 0.03584 0.03594 2.23004 A20 2.00261 -0.00307 -0.00007 -0.02116 -0.02126 1.98135 A21 2.08646 -0.00460 -0.00007 -0.01474 -0.01484 2.07162 A22 2.11330 -0.00021 -0.00010 0.01974 0.01962 2.13292 A23 2.13020 0.00154 0.00001 0.01309 0.01308 2.14328 A24 2.03962 -0.00134 0.00009 -0.03296 -0.03289 2.00673 D1 1.26883 -0.00025 -0.00072 -0.02708 -0.02764 1.24119 D2 -3.00302 -0.00135 -0.00063 -0.06243 -0.06291 -3.06593 D3 -0.84328 0.00021 -0.00050 -0.07485 -0.07563 -0.91891 D4 -0.75231 0.00096 -0.00073 -0.00438 -0.00477 -0.75708 D5 1.25902 -0.00014 -0.00064 -0.03973 -0.04004 1.21898 D6 -2.86443 0.00143 -0.00051 -0.05215 -0.05276 -2.91718 D7 -2.86153 0.00102 -0.00065 -0.02962 -0.03032 -2.89185 D8 -0.85020 -0.00008 -0.00056 -0.06497 -0.06559 -0.91580 D9 1.30954 0.00149 -0.00043 -0.07739 -0.07831 1.23123 D10 2.61394 0.00090 0.00059 -0.20406 -0.20346 2.41048 D11 -0.54902 0.00012 0.00032 -0.16982 -0.16966 -0.71868 D12 -1.64900 -0.00077 0.00063 -0.23514 -0.23434 -1.88334 D13 1.47122 -0.00155 0.00036 -0.20090 -0.20054 1.27069 D14 0.46432 0.00009 0.00052 -0.19787 -0.19727 0.26706 D15 -2.69863 -0.00069 0.00026 -0.16362 -0.16347 -2.86210 D16 -0.31116 0.00105 -0.00087 0.16129 0.16067 -0.15049 D17 2.83474 0.00071 -0.00095 0.17719 0.17648 3.01121 D18 -2.41589 -0.00043 -0.00072 0.11315 0.11223 -2.30367 D19 0.73001 -0.00077 -0.00080 0.12905 0.12803 0.85804 D20 1.85506 0.00214 -0.00072 0.14323 0.14248 1.99755 D21 -1.28222 0.00181 -0.00080 0.15912 0.15829 -1.12393 D22 3.11235 -0.00048 -0.00017 0.01778 0.01774 3.13009 D23 -0.04983 0.00006 -0.00010 0.01851 0.01854 -0.03128 D24 -0.00702 0.00030 0.00011 -0.01755 -0.01757 -0.02459 D25 3.11399 0.00084 0.00018 -0.01682 -0.01677 3.09722 D26 3.13888 -0.00012 -0.00001 0.00438 0.00437 -3.13993 D27 -0.01571 -0.00014 0.00001 -0.00816 -0.00815 -0.02386 D28 -0.00721 0.00023 0.00007 -0.01222 -0.01215 -0.01936 D29 3.12139 0.00022 0.00009 -0.02476 -0.02468 3.09671 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.598202 0.001800 NO RMS Displacement 0.134690 0.001200 NO Predicted change in Energy=-1.864185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771172 7.146141 -0.646547 2 1 0 2.176438 7.746958 0.163079 3 1 0 0.693948 7.092172 -0.464615 4 6 0 2.374238 5.731448 -0.539208 5 1 0 1.938027 5.237339 0.331199 6 1 0 2.033517 5.143697 -1.392202 7 6 0 1.973256 7.882792 -1.945803 8 6 0 2.355400 7.396794 -3.100059 9 1 0 1.776921 8.941866 -1.863326 10 1 0 2.457691 8.016731 -3.971879 11 1 0 2.608693 6.363467 -3.257642 12 6 0 3.879792 5.631929 -0.461595 13 6 0 4.758307 6.591940 -0.628670 14 1 0 4.235557 4.633393 -0.260211 15 1 0 5.816614 6.419356 -0.554250 16 1 0 4.479979 7.597406 -0.870866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.093812 1.737964 0.000000 4 C 1.541612 2.143505 2.163449 0.000000 5 H 2.151128 2.526517 2.370962 1.091802 0.000000 6 H 2.152814 3.035835 2.539964 1.090478 1.728583 7 C 1.507169 2.122998 2.110835 2.601457 3.490616 8 C 2.534535 3.286748 3.130300 3.054781 4.075656 9 H 2.169151 2.386156 2.559412 3.523757 4.308760 10 H 3.505291 4.153283 4.033174 4.124647 5.148937 11 H 2.851638 3.715135 3.463850 2.800768 3.820699 12 C 2.602561 2.786571 3.504557 1.510834 2.134168 13 C 3.038162 2.937172 4.098312 2.536185 3.272655 14 H 3.540670 3.756785 4.316291 2.179006 2.448093 15 H 4.111245 3.940555 5.167439 3.510470 4.150256 16 H 2.755285 2.529370 3.841137 2.833009 3.671021 6 7 8 9 10 6 H 0.000000 7 C 2.795129 0.000000 8 C 2.845493 1.309402 0.000000 9 H 3.835869 1.080272 2.061891 0.000000 10 H 3.884454 2.087486 1.074643 2.401107 0.000000 11 H 2.301855 2.105481 1.075525 3.046983 1.807269 12 C 2.124414 3.302142 3.521365 4.164445 4.475684 13 C 3.178816 3.340307 3.539705 3.991891 4.301152 14 H 2.528002 4.303233 4.385899 5.213234 5.327688 15 H 4.079375 4.341598 4.406420 4.939217 5.051155 16 H 3.503949 2.742371 3.085998 3.177904 3.725824 11 12 13 14 15 11 H 0.000000 12 C 3.157329 0.000000 13 C 3.403607 1.311992 0.000000 14 H 3.824191 1.078980 2.060324 0.000000 15 H 4.195500 2.092823 1.074867 2.403303 0.000000 16 H 3.274297 2.095430 1.071022 3.036119 1.809597 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 -0.563246 1.034628 -0.518673 2 1 0 -0.157405 1.020375 -1.526545 3 1 0 -1.105824 1.980359 -0.431350 4 6 0 0.618196 1.035458 0.471662 5 1 0 1.105008 2.011590 0.424634 6 1 0 0.221005 0.971543 1.485218 7 6 0 -1.571099 -0.078048 -0.385469 8 6 0 -1.741774 -0.898457 0.620679 9 1 0 -2.201704 -0.180336 -1.256596 10 1 0 -2.504787 -1.655174 0.613781 11 1 0 -1.132209 -0.890414 1.506749 12 6 0 1.659412 -0.045405 0.297810 13 6 0 1.611127 -1.087191 -0.498226 14 1 0 2.521846 0.081161 0.933724 15 1 0 2.408259 -1.806418 -0.549519 16 1 0 0.770118 -1.298593 -1.126796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2482406 2.5982074 2.1522763 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 223.5408681942 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998836 -0.044613 -0.013638 -0.012279 Ang= -5.53 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=4723821. 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) = -231.686102943 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298513 -0.001309762 0.008095718 2 1 -0.000016102 0.001001939 -0.000670137 3 1 0.003922387 -0.001991334 -0.000405746 4 6 -0.009761666 -0.003547293 -0.006529293 5 1 0.003759693 0.002961513 -0.000868601 6 1 0.001277154 -0.000083993 0.001174387 7 6 0.000998892 0.009133051 0.005286285 8 6 0.003637609 -0.006471062 -0.010636580 9 1 -0.001891605 -0.002037291 -0.002701406 10 1 -0.000927963 0.001663030 0.001729754 11 1 -0.001330057 0.001001022 0.003059009 12 6 -0.000679685 -0.006252123 0.001141401 13 6 0.004174415 0.006789284 -0.000663131 14 1 -0.000286457 0.001238261 0.000760080 15 1 -0.001312250 -0.002621178 0.000406867 16 1 -0.001862876 0.000525935 0.000821392 ------------------------------------------------------------------- Cartesian Forces: Max 0.010636580 RMS 0.003818965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006970566 RMS 0.001993600 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.82D-04 DEPred=-1.86D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00238 0.00996 0.01283 0.01457 Eigenvalues --- 0.02682 0.02690 0.02695 0.02712 0.03451 Eigenvalues --- 0.05172 0.05225 0.05574 0.09952 0.10114 Eigenvalues --- 0.13319 0.13882 0.15504 0.15982 0.16000 Eigenvalues --- 0.16044 0.16093 0.16444 0.21698 0.21991 Eigenvalues --- 0.23396 0.26899 0.28628 0.29167 0.36680 Eigenvalues --- 0.37016 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37375 0.37624 0.54048 Eigenvalues --- 0.57918 1.09402 RFO step: Lambda=-1.64826273D-03 EMin= 1.42423684D-03 Quartic linear search produced a step of -0.29217. Iteration 1 RMS(Cart)= 0.07573910 RMS(Int)= 0.00304034 Iteration 2 RMS(Cart)= 0.00413488 RMS(Int)= 0.00012576 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00012560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00005 -0.00190 0.00113 -0.00076 2.05263 R2 2.06700 -0.00383 -0.00325 -0.00436 -0.00760 2.05940 R3 2.91322 -0.00119 -0.00090 -0.00085 -0.00176 2.91147 R4 2.84814 0.00449 0.00569 0.00769 0.01338 2.86152 R5 2.06321 -0.00353 -0.00316 -0.00370 -0.00686 2.05635 R6 2.06070 -0.00127 -0.00266 -0.00102 -0.00368 2.05702 R7 2.85506 0.00018 0.00123 0.00023 0.00146 2.85652 R8 2.47441 0.00697 0.00451 0.00522 0.00973 2.48414 R9 2.04142 -0.00186 -0.00202 -0.00153 -0.00355 2.03787 R10 2.03078 -0.00053 -0.00068 -0.00049 -0.00118 2.02960 R11 2.03245 -0.00172 -0.00106 -0.00283 -0.00390 2.02855 R12 2.47931 0.00403 0.00319 0.00314 0.00633 2.48564 R13 2.03898 -0.00110 -0.00091 -0.00188 -0.00279 2.03619 R14 2.03120 -0.00084 -0.00062 -0.00132 -0.00194 2.02926 R15 2.02394 0.00079 0.00129 0.00016 0.00146 2.02540 A1 1.84487 0.00014 0.00527 -0.00161 0.00375 1.84862 A2 1.88560 0.00253 0.00514 0.01177 0.01691 1.90251 A3 1.89869 -0.00001 0.00308 -0.00064 0.00241 1.90110 A4 1.90541 -0.00215 -0.00430 -0.01291 -0.01718 1.88823 A5 1.87501 0.00171 0.00237 0.00125 0.00364 1.87865 A6 2.04440 -0.00204 -0.01030 0.00168 -0.00865 2.03575 A7 1.89075 0.00090 -0.00173 0.00066 -0.00108 1.88967 A8 1.89433 0.00173 0.00872 0.00830 0.01694 1.91127 A9 2.04188 -0.00238 -0.01491 0.00159 -0.01333 2.02855 A10 1.82848 0.00048 0.00568 0.00531 0.01101 1.83949 A11 1.90432 -0.00135 -0.00182 -0.01563 -0.01731 1.88701 A12 1.89235 0.00093 0.00577 0.00040 0.00612 1.89847 A13 2.23652 -0.00398 -0.01121 0.00166 -0.01004 2.22648 A14 1.97033 0.00398 0.00980 0.00554 0.01483 1.98516 A15 2.07627 0.00001 0.00138 -0.00666 -0.00577 2.07050 A16 2.12799 -0.00136 -0.00326 -0.00321 -0.00650 2.12149 A17 2.15854 -0.00237 -0.00583 -0.00268 -0.00855 2.14999 A18 1.99650 0.00374 0.00908 0.00615 0.01520 2.01170 A19 2.23004 -0.00217 -0.01050 -0.00323 -0.01391 2.21613 A20 1.98135 0.00119 0.00621 0.00413 0.01017 1.99152 A21 2.07162 0.00099 0.00434 -0.00036 0.00379 2.07542 A22 2.13292 -0.00271 -0.00573 -0.00335 -0.00909 2.12383 A23 2.14328 -0.00032 -0.00382 0.00091 -0.00293 2.14035 A24 2.00673 0.00305 0.00961 0.00259 0.01219 2.01893 D1 1.24119 -0.00128 0.00808 -0.00419 0.00381 1.24500 D2 -3.06593 0.00061 0.01838 0.00654 0.02489 -3.04104 D3 -0.91891 0.00154 0.02210 0.01509 0.03722 -0.88169 D4 -0.75708 -0.00168 0.00139 -0.00187 -0.00051 -0.75759 D5 1.21898 0.00021 0.01170 0.00886 0.02058 1.23955 D6 -2.91718 0.00114 0.01541 0.01741 0.03290 -2.88428 D7 -2.89185 -0.00069 0.00886 0.00589 0.01470 -2.87716 D8 -0.91580 0.00120 0.01916 0.01662 0.03578 -0.88001 D9 1.23123 0.00213 0.02288 0.02516 0.04811 1.27934 D10 2.41048 0.00041 0.05944 -0.14179 -0.08224 2.32824 D11 -0.71868 -0.00091 0.04957 -0.19462 -0.14514 -0.86381 D12 -1.88334 0.00144 0.06847 -0.14333 -0.07477 -1.95811 D13 1.27069 0.00012 0.05859 -0.19617 -0.13767 1.13301 D14 0.26706 -0.00147 0.05764 -0.15829 -0.10056 0.16649 D15 -2.86210 -0.00279 0.04776 -0.21112 -0.16346 -3.02557 D16 -0.15049 -0.00008 -0.04694 0.14949 0.10260 -0.04790 D17 3.01121 -0.00097 -0.05156 0.11697 0.06542 3.07663 D18 -2.30367 0.00162 -0.03279 0.16051 0.12767 -2.17599 D19 0.85804 0.00073 -0.03741 0.12798 0.09050 0.94854 D20 1.99755 0.00126 -0.04163 0.16209 0.12051 2.11806 D21 -1.12393 0.00037 -0.04625 0.12957 0.08334 -1.04060 D22 3.13009 -0.00082 -0.00518 -0.03186 -0.03690 3.09320 D23 -0.03128 -0.00043 -0.00542 -0.01563 -0.02090 -0.05218 D24 -0.02459 0.00059 0.00513 0.02384 0.02883 0.00424 D25 3.09722 0.00098 0.00490 0.04008 0.04483 -3.14114 D26 -3.13993 -0.00036 -0.00128 -0.01466 -0.01591 3.12734 D27 -0.02386 0.00037 0.00238 -0.00707 -0.00466 -0.02852 D28 -0.01936 0.00057 0.00355 0.01938 0.02290 0.00354 D29 3.09671 0.00130 0.00721 0.02697 0.03415 3.13087 Item Value Threshold Converged? Maximum Force 0.006971 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.320224 0.001800 NO RMS Displacement 0.075959 0.001200 NO Predicted change in Energy=-1.216592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807622 7.171023 -0.639952 2 1 0 2.262138 7.773101 0.141558 3 1 0 0.743626 7.133066 -0.407328 4 6 0 2.368768 5.738396 -0.559970 5 1 0 1.958370 5.260312 0.327233 6 1 0 1.997301 5.155055 -1.400576 7 6 0 1.962360 7.887847 -1.964783 8 6 0 2.363220 7.379720 -3.108969 9 1 0 1.657805 8.921971 -1.937068 10 1 0 2.396117 7.970327 -4.005417 11 1 0 2.681517 6.360550 -3.219897 12 6 0 3.874229 5.612565 -0.507932 13 6 0 4.752525 6.589484 -0.573877 14 1 0 4.227483 4.601598 -0.388874 15 1 0 5.808514 6.403506 -0.515334 16 1 0 4.467955 7.614908 -0.701411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086204 0.000000 3 H 1.089790 1.736893 0.000000 4 C 1.540682 2.154886 2.146972 0.000000 5 H 2.146856 2.537884 2.349977 1.088173 0.000000 6 H 2.163020 3.049997 2.543771 1.088528 1.731450 7 C 1.514252 2.130659 2.116760 2.599770 3.486731 8 C 2.539348 3.275804 3.159555 3.031727 4.057496 9 H 2.184210 2.450675 2.525076 3.540764 4.315686 10 H 3.508785 4.153824 4.046972 4.105285 5.129099 11 H 2.841949 3.670226 3.501820 2.749563 3.783595 12 C 2.591735 2.772831 3.481770 1.511607 2.119457 13 C 3.002501 2.848653 4.049011 2.531174 3.222731 14 H 3.538462 3.768603 4.306498 2.185499 2.468924 15 H 4.075752 3.857989 5.118302 3.503743 4.103708 16 H 2.697811 2.366696 3.766866 2.819200 3.591691 6 7 8 9 10 6 H 0.000000 7 C 2.790645 0.000000 8 C 2.828716 1.314550 0.000000 9 H 3.820044 1.078394 2.061431 0.000000 10 H 3.856164 2.087855 1.074020 2.393491 0.000000 11 H 2.287203 2.103600 1.073464 3.042122 1.813801 12 C 2.128141 3.309768 3.488750 4.231682 4.469481 13 C 3.214386 3.377186 3.572106 4.108050 4.385756 14 H 2.510691 4.291119 4.311885 5.259826 5.270827 15 H 4.107021 4.370019 4.421537 5.058891 5.126408 16 H 3.555817 2.819327 3.206486 3.336495 3.916030 11 12 13 14 15 11 H 0.000000 12 C 3.055617 0.000000 13 C 3.367923 1.315342 0.000000 14 H 3.674046 1.077505 2.064361 0.000000 15 H 4.134563 2.089761 1.073838 2.400525 0.000000 16 H 3.332798 2.097457 1.071793 3.039004 1.816376 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 -0.548671 1.016326 -0.531965 2 1 0 -0.124535 0.968300 -1.530785 3 1 0 -1.064388 1.974491 -0.471987 4 6 0 0.595820 1.020811 0.499452 5 1 0 1.098317 1.984601 0.447249 6 1 0 0.180100 0.965699 1.503958 7 6 0 -1.588907 -0.074499 -0.387154 8 6 0 -1.732847 -0.917268 0.611376 9 1 0 -2.302451 -0.104016 -1.195187 10 1 0 -2.536828 -1.629022 0.634629 11 1 0 -1.066469 -0.951250 1.452275 12 6 0 1.638946 -0.062169 0.344545 13 6 0 1.645650 -1.033026 -0.542876 14 1 0 2.455833 0.010442 1.043429 15 1 0 2.440885 -1.753425 -0.584782 16 1 0 0.859585 -1.166865 -1.259066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2936650 2.5672846 2.1697936 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 223.5669727829 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= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009997 0.002613 -0.002903 Ang= -1.23 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=4723765. 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) = -231.687356923 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.001133644 -0.000826140 0.002118103 2 1 0.000070015 -0.000057157 0.000018654 3 1 0.001135658 0.000100643 -0.000837619 4 6 -0.003372493 -0.001120922 -0.003006324 5 1 0.001034891 0.001033319 0.000358275 6 1 0.000156091 0.000842253 0.000608778 7 6 -0.003279523 0.001559850 0.000020178 8 6 0.001133300 -0.002528255 -0.002713601 9 1 0.000533471 -0.000612510 -0.000066322 10 1 -0.000031186 0.001079122 0.001005968 11 1 0.000098679 0.000552072 0.001729167 12 6 0.001515402 -0.000465027 0.001097519 13 6 0.000986185 0.001550872 0.000281591 14 1 -0.000092541 0.000219067 -0.000452726 15 1 -0.000407670 -0.001199926 0.000225888 16 1 -0.000613924 -0.000127262 -0.000387530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372493 RMS 0.001270784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996496 RMS 0.000679062 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 Update second derivatives using D2CorX and points 5 6 DE= -1.25D-03 DEPred=-1.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2269D+00 Trust test= 1.03D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00239 0.00989 0.01280 0.01736 Eigenvalues --- 0.02680 0.02693 0.02708 0.02807 0.03515 Eigenvalues --- 0.04705 0.05219 0.05637 0.09858 0.10100 Eigenvalues --- 0.13123 0.13475 0.13872 0.15982 0.16027 Eigenvalues --- 0.16051 0.16087 0.16200 0.21499 0.21989 Eigenvalues --- 0.22890 0.26954 0.28391 0.29848 0.36136 Eigenvalues --- 0.36988 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37374 0.37406 0.53940 Eigenvalues --- 0.57441 1.09729 RFO step: Lambda=-6.57673859D-04 EMin= 1.49337136D-03 Quartic linear search produced a step of 0.23077. Iteration 1 RMS(Cart)= 0.08195312 RMS(Int)= 0.00465559 Iteration 2 RMS(Cart)= 0.00723077 RMS(Int)= 0.00009588 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00009456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00001 -0.00018 0.00116 0.00099 2.05362 R2 2.05940 -0.00129 -0.00175 -0.00258 -0.00434 2.05507 R3 2.91147 -0.00104 -0.00041 -0.00366 -0.00407 2.90740 R4 2.86152 -0.00011 0.00309 -0.00203 0.00106 2.86258 R5 2.05635 -0.00055 -0.00158 -0.00037 -0.00195 2.05439 R6 2.05702 -0.00097 -0.00085 -0.00183 -0.00268 2.05434 R7 2.85652 0.00141 0.00034 0.00463 0.00496 2.86149 R8 2.48414 0.00069 0.00225 -0.00174 0.00050 2.48464 R9 2.03787 -0.00074 -0.00082 -0.00178 -0.00260 2.03527 R10 2.02960 -0.00025 -0.00027 -0.00050 -0.00077 2.02883 R11 2.02855 -0.00067 -0.00090 -0.00194 -0.00284 2.02571 R12 2.48564 0.00014 0.00146 -0.00290 -0.00144 2.48419 R13 2.03619 -0.00029 -0.00064 -0.00034 -0.00099 2.03520 R14 2.02926 -0.00018 -0.00045 -0.00024 -0.00069 2.02857 R15 2.02540 0.00009 0.00034 0.00003 0.00037 2.02576 A1 1.84862 0.00003 0.00087 0.00149 0.00245 1.85108 A2 1.90251 0.00058 0.00390 0.00869 0.01257 1.91508 A3 1.90110 0.00039 0.00056 0.00733 0.00783 1.90893 A4 1.88823 0.00003 -0.00396 -0.00719 -0.01123 1.87700 A5 1.87865 -0.00010 0.00084 -0.01104 -0.01034 1.86831 A6 2.03575 -0.00087 -0.00200 0.00041 -0.00171 2.03404 A7 1.88967 -0.00037 -0.00025 -0.01034 -0.01073 1.87894 A8 1.91127 -0.00038 0.00391 0.00214 0.00597 1.91723 A9 2.02855 0.00069 -0.00308 0.00816 0.00494 2.03349 A10 1.83949 0.00057 0.00254 0.00639 0.00901 1.84850 A11 1.88701 -0.00073 -0.00399 -0.01441 -0.01849 1.86852 A12 1.89847 0.00022 0.00141 0.00769 0.00905 1.90752 A13 2.22648 -0.00187 -0.00232 -0.00435 -0.00700 2.21948 A14 1.98516 0.00106 0.00342 0.00231 0.00539 1.99055 A15 2.07050 0.00083 -0.00133 0.00428 0.00261 2.07310 A16 2.12149 -0.00080 -0.00150 -0.00498 -0.00667 2.11482 A17 2.14999 -0.00120 -0.00197 -0.00675 -0.00891 2.14108 A18 2.01170 0.00200 0.00351 0.01160 0.01491 2.02661 A19 2.21613 0.00060 -0.00321 0.00980 0.00654 2.22267 A20 1.99152 -0.00032 0.00235 -0.00674 -0.00444 1.98708 A21 2.07542 -0.00029 0.00088 -0.00294 -0.00211 2.07331 A22 2.12383 -0.00129 -0.00210 -0.00886 -0.01097 2.11286 A23 2.14035 0.00000 -0.00068 0.00200 0.00131 2.14166 A24 2.01893 0.00128 0.00281 0.00673 0.00952 2.02845 D1 1.24500 -0.00037 0.00088 -0.00606 -0.00521 1.23979 D2 -3.04104 -0.00009 0.00574 -0.00296 0.00274 -3.03830 D3 -0.88169 0.00040 0.00859 0.01532 0.02387 -0.85782 D4 -0.75759 -0.00073 -0.00012 -0.00853 -0.00858 -0.76617 D5 1.23955 -0.00045 0.00475 -0.00543 -0.00064 1.23892 D6 -2.88428 0.00004 0.00759 0.01285 0.02050 -2.86378 D7 -2.87716 -0.00002 0.00339 0.01137 0.01476 -2.86240 D8 -0.88001 0.00026 0.00826 0.01448 0.02271 -0.85731 D9 1.27934 0.00076 0.01110 0.03276 0.04384 1.32318 D10 2.32824 -0.00061 -0.01898 -0.15096 -0.16990 2.15834 D11 -0.86381 0.00001 -0.03349 -0.09726 -0.13076 -0.99458 D12 -1.95811 -0.00043 -0.01726 -0.15126 -0.16852 -2.12663 D13 1.13301 0.00020 -0.03177 -0.09756 -0.12938 1.00364 D14 0.16649 -0.00106 -0.02321 -0.16908 -0.19226 -0.02576 D15 -3.02557 -0.00044 -0.03772 -0.11539 -0.15312 3.10450 D16 -0.04790 -0.00023 0.02368 0.00584 0.02954 -0.01835 D17 3.07663 -0.00016 0.01510 0.01391 0.02902 3.10565 D18 -2.17599 0.00035 0.02946 0.02507 0.05447 -2.12153 D19 0.94854 0.00042 0.02088 0.03314 0.05394 1.00248 D20 2.11806 -0.00005 0.02781 0.02112 0.04899 2.16705 D21 -1.04060 0.00002 0.01923 0.02919 0.04846 -0.99213 D22 3.09320 0.00074 -0.00851 0.04422 0.03573 3.12893 D23 -0.05218 -0.00019 -0.00482 0.00333 -0.00145 -0.05363 D24 0.00424 0.00008 0.00665 -0.01172 -0.00510 -0.00086 D25 -3.14114 -0.00084 0.01034 -0.05260 -0.04228 3.09976 D26 3.12734 -0.00006 -0.00367 -0.00006 -0.00372 3.12362 D27 -0.02852 -0.00028 -0.00108 -0.01149 -0.01256 -0.04108 D28 0.00354 -0.00013 0.00529 -0.00844 -0.00316 0.00038 D29 3.13087 -0.00036 0.00788 -0.01987 -0.01200 3.11887 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.383641 0.001800 NO RMS Displacement 0.081820 0.001200 NO Predicted change in Energy=-4.204802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807867 7.186880 -0.633866 2 1 0 2.292413 7.803479 0.118461 3 1 0 0.755799 7.150473 -0.360972 4 6 0 2.356011 5.751192 -0.560338 5 1 0 1.975386 5.299269 0.352221 6 1 0 1.951223 5.159231 -1.377370 7 6 0 1.893851 7.876157 -1.980033 8 6 0 2.410130 7.392749 -3.088417 9 1 0 1.466557 8.864670 -1.995088 10 1 0 2.409942 7.964578 -3.997072 11 1 0 2.884532 6.432617 -3.135203 12 6 0 3.862799 5.603512 -0.534175 13 6 0 4.759268 6.563583 -0.586347 14 1 0 4.199015 4.584058 -0.447208 15 1 0 5.809158 6.343850 -0.544000 16 1 0 4.495599 7.597130 -0.693188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086727 0.000000 3 H 1.087495 1.737083 0.000000 4 C 1.538529 2.162567 2.135044 0.000000 5 H 2.136236 2.534998 2.328732 1.087139 0.000000 6 H 2.164419 3.057118 2.535183 1.087112 1.735419 7 C 1.514813 2.137243 2.107875 2.597037 3.476550 8 C 2.535729 3.235216 3.199135 3.014768 4.050882 9 H 2.187326 2.505046 2.472647 3.541664 4.298935 10 H 3.504063 4.120361 4.076785 4.088170 5.119478 11 H 2.825740 3.579972 3.569759 2.715439 3.777982 12 C 2.596100 2.780629 3.475131 1.514233 2.107270 13 C 3.016873 2.849469 4.052530 2.536986 3.198343 14 H 3.539367 3.784149 4.295307 2.184414 2.468834 15 H 4.090122 3.864824 5.120603 3.503674 4.073348 16 H 2.719508 2.356985 3.781001 2.828952 3.567143 6 7 8 9 10 6 H 0.000000 7 C 2.783555 0.000000 8 C 2.850768 1.314816 0.000000 9 H 3.787711 1.077016 2.062097 0.000000 10 H 3.865648 2.083894 1.073612 2.389158 0.000000 11 H 2.362743 2.097540 1.071961 3.037333 1.820702 12 C 2.135997 3.336491 3.440315 4.302486 4.435886 13 C 3.237752 3.446132 3.530768 4.256935 4.372089 14 H 2.499719 4.301308 4.250276 5.309039 5.218260 15 H 4.120860 4.442947 4.373516 5.226697 5.109319 16 H 3.589610 2.915976 3.182463 3.532236 3.924364 11 12 13 14 15 11 H 0.000000 12 C 2.899961 0.000000 13 C 3.166774 1.314578 0.000000 14 H 3.517152 1.076983 2.061980 0.000000 15 H 3.908408 2.082429 1.073473 2.387215 0.000000 16 H 3.148820 2.097673 1.071987 3.037610 1.821649 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 -0.575277 1.019854 -0.511989 2 1 0 -0.169050 0.966423 -1.518518 3 1 0 -1.078242 1.981448 -0.441230 4 6 0 0.572946 1.020588 0.512049 5 1 0 1.076406 1.981588 0.442220 6 1 0 0.168752 0.968428 1.519879 7 6 0 -1.634728 -0.049135 -0.340283 8 6 0 -1.668231 -0.994927 0.572458 9 1 0 -2.437429 0.009471 -1.055966 10 1 0 -2.476784 -1.700108 0.612528 11 1 0 -0.884802 -1.133974 1.290793 12 6 0 1.631357 -0.048800 0.341524 13 6 0 1.671620 -0.992428 -0.572839 14 1 0 2.432109 0.012661 1.059097 15 1 0 2.484060 -1.693061 -0.610217 16 1 0 0.898864 -1.123784 -1.304105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3034579 2.5838666 2.1587219 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 223.6590113779 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.015427 -0.005314 -0.009604 Ang= -2.17 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=4723737. 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) = -231.687647775 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -0.001737538 -0.000346914 -0.001167946 2 1 0.000321121 -0.000437392 -0.000382388 3 1 -0.000268495 0.000549188 0.000520796 4 6 0.000810810 0.000006463 0.001209755 5 1 -0.000354870 -0.000543541 0.000348578 6 1 0.000242193 0.001059037 -0.000099468 7 6 0.000790488 0.000802733 0.001215806 8 6 0.002218877 0.000076569 -0.000890591 9 1 -0.000737268 -0.000179588 0.000059623 10 1 -0.000520314 -0.000128851 -0.000106608 11 1 -0.000867665 -0.000532279 0.000070194 12 6 -0.000879537 -0.001540531 -0.000797055 13 6 0.000966456 0.001216907 -0.000522473 14 1 0.000126651 -0.000184794 0.000171069 15 1 0.000133296 0.000158942 0.000274736 16 1 -0.000244204 0.000024051 0.000095973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218877 RMS 0.000743996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611844 RMS 0.000483141 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 6 7 DE= -2.91D-04 DEPred=-4.20D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.0634D+00 1.2477D+00 Trust test= 6.92D-01 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00168 0.00234 0.01005 0.01277 0.01896 Eigenvalues --- 0.02666 0.02691 0.02708 0.03405 0.03649 Eigenvalues --- 0.04733 0.05258 0.05655 0.09847 0.10121 Eigenvalues --- 0.12382 0.13335 0.13989 0.15974 0.16004 Eigenvalues --- 0.16040 0.16068 0.16241 0.21420 0.22039 Eigenvalues --- 0.22534 0.26980 0.28452 0.29623 0.36060 Eigenvalues --- 0.36988 0.37193 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37373 0.37593 0.53932 Eigenvalues --- 0.57669 1.10199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.82086408D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79443 0.20557 Iteration 1 RMS(Cart)= 0.00906527 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 -0.00037 -0.00020 -0.00054 -0.00075 2.05287 R2 2.05507 0.00037 0.00089 -0.00030 0.00059 2.05566 R3 2.90740 0.00013 0.00084 -0.00032 0.00052 2.90791 R4 2.86258 -0.00024 -0.00022 -0.00040 -0.00062 2.86196 R5 2.05439 0.00064 0.00040 0.00107 0.00147 2.05587 R6 2.05434 -0.00059 0.00055 -0.00222 -0.00167 2.05268 R7 2.86149 0.00012 -0.00102 0.00271 0.00169 2.86318 R8 2.48464 0.00132 -0.00010 0.00150 0.00140 2.48604 R9 2.03527 0.00013 0.00054 -0.00047 0.00006 2.03533 R10 2.02883 0.00002 0.00016 -0.00019 -0.00003 2.02881 R11 2.02571 0.00009 0.00058 -0.00073 -0.00014 2.02557 R12 2.48419 0.00161 0.00030 0.00149 0.00178 2.48597 R13 2.03520 0.00023 0.00020 0.00020 0.00040 2.03560 R14 2.02857 0.00011 0.00014 0.00007 0.00021 2.02878 R15 2.02576 0.00007 -0.00008 -0.00002 -0.00009 2.02567 A1 1.85108 -0.00016 -0.00050 -0.00003 -0.00053 1.85055 A2 1.91508 -0.00023 -0.00258 -0.00342 -0.00601 1.90907 A3 1.90893 0.00021 -0.00161 -0.00151 -0.00313 1.90580 A4 1.87700 0.00076 0.00231 0.00558 0.00790 1.88490 A5 1.86831 0.00035 0.00212 0.00189 0.00402 1.87233 A6 2.03404 -0.00084 0.00035 -0.00203 -0.00168 2.03236 A7 1.87894 0.00047 0.00221 0.00242 0.00463 1.88357 A8 1.91723 -0.00056 -0.00123 -0.00681 -0.00802 1.90921 A9 2.03349 -0.00046 -0.00102 0.00174 0.00072 2.03421 A10 1.84850 0.00009 -0.00185 0.00392 0.00207 1.85056 A11 1.86852 0.00029 0.00380 -0.00041 0.00338 1.87191 A12 1.90752 0.00025 -0.00186 -0.00029 -0.00216 1.90537 A13 2.21948 -0.00056 0.00144 -0.00323 -0.00179 2.21769 A14 1.99055 0.00003 -0.00111 0.00058 -0.00051 1.99004 A15 2.07310 0.00053 -0.00054 0.00258 0.00206 2.07516 A16 2.11482 0.00009 0.00137 -0.00140 -0.00013 2.11468 A17 2.14108 -0.00033 0.00183 -0.00363 -0.00190 2.13918 A18 2.02661 0.00028 -0.00307 0.00585 0.00268 2.02929 A19 2.22267 -0.00113 -0.00134 -0.00032 -0.00167 2.22101 A20 1.98708 0.00063 0.00091 0.00018 0.00109 1.98817 A21 2.07331 0.00050 0.00043 0.00005 0.00048 2.07378 A22 2.11286 0.00038 0.00225 -0.00140 0.00085 2.11371 A23 2.14166 -0.00042 -0.00027 -0.00122 -0.00150 2.14016 A24 2.02845 0.00005 -0.00196 0.00273 0.00077 2.02922 D1 1.23979 0.00032 0.00107 0.01839 0.01946 1.25925 D2 -3.03830 0.00040 -0.00056 0.02082 0.02024 -3.01806 D3 -0.85782 -0.00011 -0.00491 0.01594 0.01102 -0.84679 D4 -0.76617 0.00023 0.00176 0.01716 0.01893 -0.74724 D5 1.23892 0.00030 0.00013 0.01959 0.01972 1.25863 D6 -2.86378 -0.00020 -0.00421 0.01471 0.01050 -2.85329 D7 -2.86240 -0.00025 -0.00303 0.01180 0.00877 -2.85363 D8 -0.85731 -0.00017 -0.00467 0.01422 0.00956 -0.84775 D9 1.32318 -0.00068 -0.00901 0.00934 0.00034 1.32351 D10 2.15834 -0.00016 0.03493 -0.04569 -0.01077 2.14757 D11 -0.99458 -0.00049 0.02688 -0.05295 -0.02607 -1.02065 D12 -2.12663 -0.00007 0.03464 -0.04548 -0.01084 -2.13747 D13 1.00364 -0.00039 0.02660 -0.05274 -0.02614 0.97750 D14 -0.02576 0.00063 0.03952 -0.03816 0.00136 -0.02440 D15 3.10450 0.00030 0.03148 -0.04541 -0.01394 3.09056 D16 -0.01835 0.00049 -0.00607 0.00861 0.00254 -0.01581 D17 3.10565 0.00037 -0.00597 0.00260 -0.00336 3.10229 D18 -2.12153 -0.00004 -0.01120 0.00467 -0.00652 -2.12805 D19 1.00248 -0.00016 -0.01109 -0.00134 -0.01242 0.99005 D20 2.16705 -0.00042 -0.01007 0.00045 -0.00963 2.15742 D21 -0.99213 -0.00054 -0.00996 -0.00557 -0.01554 -1.00767 D22 3.12893 -0.00064 -0.00735 -0.01220 -0.01955 3.10938 D23 -0.05363 0.00065 0.00030 0.01266 0.01295 -0.04068 D24 -0.00086 -0.00029 0.00105 -0.00462 -0.00357 -0.00443 D25 3.09976 0.00100 0.00869 0.02024 0.02893 3.12869 D26 3.12362 -0.00031 0.00077 -0.01165 -0.01088 3.11273 D27 -0.04108 0.00003 0.00258 -0.00599 -0.00340 -0.04448 D28 0.00038 -0.00018 0.00065 -0.00538 -0.00473 -0.00435 D29 3.11887 0.00015 0.00247 0.00029 0.00275 3.12162 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.025481 0.001800 NO RMS Displacement 0.009079 0.001200 NO Predicted change in Energy=-7.035573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808997 7.188278 -0.633764 2 1 0 2.304516 7.800317 0.114558 3 1 0 0.758548 7.161601 -0.352396 4 6 0 2.356741 5.752002 -0.563088 5 1 0 1.970462 5.290643 0.343281 6 1 0 1.955621 5.172010 -1.389288 7 6 0 1.896905 7.878225 -1.979093 8 6 0 2.413565 7.392364 -3.087103 9 1 0 1.458092 8.861667 -1.996968 10 1 0 2.399772 7.956419 -4.000483 11 1 0 2.875017 6.425994 -3.133216 12 6 0 3.864244 5.602621 -0.536018 13 6 0 4.760752 6.564227 -0.582735 14 1 0 4.200489 4.583058 -0.447830 15 1 0 5.810757 6.346624 -0.530516 16 1 0 4.495071 7.597376 -0.687935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086331 0.000000 3 H 1.087807 1.736670 0.000000 4 C 1.538801 2.158130 2.141398 0.000000 5 H 2.140492 2.542119 2.335206 1.087919 0.000000 6 H 2.158160 3.048160 2.542951 1.086230 1.736689 7 C 1.514485 2.134383 2.110818 2.595640 3.477703 8 C 2.534961 3.229389 3.204834 3.010760 4.047358 9 H 2.186708 2.510267 2.466618 3.540283 4.300175 10 H 3.503406 4.119102 4.078467 4.083748 5.114583 11 H 2.822187 3.572432 3.571208 2.707109 3.767397 12 C 2.597672 2.772340 3.479868 1.515127 2.111139 13 C 3.017432 2.836764 4.053092 2.537590 3.203942 14 H 3.541324 3.776473 4.301738 2.186119 2.469727 15 H 4.090614 3.850074 5.120618 3.504976 4.077558 16 H 2.717588 2.341733 3.776784 2.827269 3.571845 6 7 8 9 10 6 H 0.000000 7 C 2.770364 0.000000 8 C 2.832360 1.315555 0.000000 9 H 3.772318 1.077049 2.064019 0.000000 10 H 3.842987 2.084468 1.073597 2.391716 0.000000 11 H 2.336461 2.097064 1.071884 3.038296 1.822145 12 C 2.134558 3.336354 3.437395 4.306428 4.437067 13 C 3.233814 3.446451 3.530858 4.264487 4.381031 14 H 2.504524 4.302254 4.248654 5.312915 5.219530 15 H 4.120592 4.445493 4.378427 5.236565 5.125127 16 H 3.580936 2.914864 3.182877 3.540514 3.936009 11 12 13 14 15 11 H 0.000000 12 C 2.898612 0.000000 13 C 3.174911 1.315521 0.000000 14 H 3.516332 1.077194 2.063280 0.000000 15 H 3.924145 2.083863 1.073587 2.389553 0.000000 16 H 3.158498 2.097634 1.071938 3.038181 1.822139 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 -0.576694 1.019136 -0.512865 2 1 0 -0.162563 0.956925 -1.515233 3 1 0 -1.080112 1.981712 -0.455074 4 6 0 0.569338 1.019564 0.514034 5 1 0 1.069654 1.983922 0.456895 6 1 0 0.155510 0.955271 1.516285 7 6 0 -1.633721 -0.052154 -0.343463 8 6 0 -1.665014 -0.997645 0.570732 9 1 0 -2.442337 0.013869 -1.051853 10 1 0 -2.480098 -1.694544 0.621528 11 1 0 -0.886548 -1.124368 1.296588 12 6 0 1.630898 -0.048150 0.344657 13 6 0 1.675048 -0.988549 -0.574198 14 1 0 2.431884 0.014776 1.062159 15 1 0 2.492750 -1.682806 -0.618460 16 1 0 0.902735 -1.117963 -1.306206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3068842 2.5822214 2.1604995 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 223.6605536337 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 0.000446 -0.000755 Ang= -0.11 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=4723737. 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) = -231.687704665 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000180217 0.000344162 0.000199932 2 1 0.000010337 0.000126501 0.000116965 3 1 0.000118184 -0.000042440 0.000038395 4 6 0.000051543 -0.000229105 0.000142075 5 1 0.000065018 -0.000044804 -0.000153333 6 1 -0.000048908 -0.000129571 -0.000104237 7 6 -0.000279665 -0.000190042 0.000052117 8 6 -0.000413543 -0.000222205 -0.000472231 9 1 0.000147717 0.000125442 0.000062289 10 1 0.000348158 0.000093446 0.000080958 11 1 0.000255908 0.000056655 0.000036131 12 6 -0.000425684 -0.000327264 0.000099583 13 6 0.000099870 0.000281985 0.000006756 14 1 -0.000029390 -0.000005231 0.000072145 15 1 0.000014195 0.000095576 -0.000206645 16 1 -0.000093956 0.000066895 0.000029101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472231 RMS 0.000184926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910093 RMS 0.000226518 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 6 7 8 DE= -5.69D-05 DEPred=-7.04D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 2.0983D+00 2.3453D-01 Trust test= 8.09D-01 RLast= 7.82D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00181 0.00223 0.00995 0.01275 0.01905 Eigenvalues --- 0.02654 0.02695 0.02793 0.03475 0.04473 Eigenvalues --- 0.04727 0.05244 0.05750 0.09840 0.10138 Eigenvalues --- 0.12133 0.13352 0.13832 0.15927 0.15992 Eigenvalues --- 0.16042 0.16077 0.16182 0.21384 0.22049 Eigenvalues --- 0.22666 0.26901 0.28434 0.30023 0.36043 Eigenvalues --- 0.36996 0.37179 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37374 0.37839 0.53908 Eigenvalues --- 0.56077 1.08856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.71498092D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79621 0.16662 0.03717 Iteration 1 RMS(Cart)= 0.00618952 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05287 0.00016 0.00012 -0.00002 0.00009 2.05296 R2 2.05566 -0.00010 0.00004 -0.00041 -0.00037 2.05529 R3 2.90791 0.00014 0.00005 0.00101 0.00106 2.90897 R4 2.86196 0.00015 0.00009 0.00128 0.00137 2.86333 R5 2.05587 -0.00013 -0.00023 -0.00012 -0.00035 2.05552 R6 2.05268 0.00017 0.00044 -0.00054 -0.00010 2.05258 R7 2.86318 -0.00044 -0.00053 0.00038 -0.00015 2.86303 R8 2.48604 0.00040 -0.00030 0.00127 0.00096 2.48700 R9 2.03533 0.00005 0.00008 -0.00014 -0.00005 2.03527 R10 2.02881 -0.00002 0.00003 -0.00015 -0.00011 2.02869 R11 2.02557 0.00006 0.00013 -0.00022 -0.00008 2.02549 R12 2.48597 0.00034 -0.00031 0.00111 0.00080 2.48678 R13 2.03560 0.00000 -0.00004 -0.00001 -0.00005 2.03555 R14 2.02878 -0.00002 -0.00002 -0.00002 -0.00004 2.02874 R15 2.02567 0.00008 0.00001 -0.00008 -0.00008 2.02559 A1 1.85055 -0.00007 0.00002 -0.00020 -0.00019 1.85036 A2 1.90907 0.00018 0.00076 -0.00106 -0.00030 1.90877 A3 1.90580 0.00000 0.00035 -0.00048 -0.00013 1.90567 A4 1.88490 0.00000 -0.00119 0.00132 0.00013 1.88503 A5 1.87233 0.00024 -0.00044 0.00123 0.00080 1.87314 A6 2.03236 -0.00034 0.00041 -0.00070 -0.00029 2.03207 A7 1.88357 0.00028 -0.00054 0.00183 0.00129 1.88485 A8 1.90921 0.00033 0.00141 -0.00095 0.00047 1.90968 A9 2.03421 -0.00091 -0.00033 -0.00168 -0.00201 2.03220 A10 1.85056 -0.00015 -0.00076 0.00095 0.00019 1.85075 A11 1.87191 0.00032 0.00000 -0.00021 -0.00020 1.87170 A12 1.90537 0.00019 0.00010 0.00034 0.00045 1.90582 A13 2.21769 0.00009 0.00062 -0.00075 -0.00012 2.21757 A14 1.99004 -0.00006 -0.00010 0.00051 0.00042 1.99046 A15 2.07516 -0.00003 -0.00052 0.00033 -0.00019 2.07497 A16 2.11468 0.00006 0.00028 -0.00043 -0.00014 2.11454 A17 2.13918 -0.00001 0.00072 -0.00132 -0.00059 2.13859 A18 2.02929 -0.00005 -0.00110 0.00171 0.00062 2.02991 A19 2.22101 -0.00072 0.00010 -0.00160 -0.00150 2.21950 A20 1.98817 0.00033 -0.00006 0.00087 0.00082 1.98899 A21 2.07378 0.00039 -0.00002 0.00075 0.00073 2.07452 A22 2.11371 0.00020 0.00024 0.00006 0.00030 2.11400 A23 2.14016 -0.00017 0.00026 -0.00112 -0.00087 2.13929 A24 2.02922 -0.00003 -0.00051 0.00105 0.00054 2.02976 D1 1.25925 -0.00007 -0.00377 0.00661 0.00284 1.26209 D2 -3.01806 0.00008 -0.00423 0.00823 0.00400 -3.01406 D3 -0.84679 -0.00009 -0.00313 0.00660 0.00347 -0.84333 D4 -0.74724 -0.00008 -0.00354 0.00669 0.00315 -0.74409 D5 1.25863 0.00006 -0.00399 0.00830 0.00431 1.26294 D6 -2.85329 -0.00010 -0.00290 0.00668 0.00377 -2.84951 D7 -2.85363 -0.00017 -0.00234 0.00454 0.00220 -2.85143 D8 -0.84775 -0.00003 -0.00279 0.00615 0.00336 -0.84439 D9 1.32351 -0.00019 -0.00170 0.00452 0.00282 1.32634 D10 2.14757 -0.00015 0.00851 -0.00438 0.00413 2.15171 D11 -1.02065 0.00006 0.01017 -0.00033 0.00984 -1.01080 D12 -2.13747 -0.00010 0.00847 -0.00421 0.00427 -2.13320 D13 0.97750 0.00011 0.01014 -0.00016 0.00998 0.98748 D14 -0.02440 -0.00014 0.00687 -0.00201 0.00486 -0.01955 D15 3.09056 0.00007 0.00853 0.00204 0.01057 3.10113 D16 -0.01581 -0.00006 -0.00162 -0.00909 -0.01071 -0.02652 D17 3.10229 0.00003 -0.00039 -0.00787 -0.00827 3.09402 D18 -2.12805 -0.00007 -0.00070 -0.01019 -0.01089 -2.13893 D19 0.99005 0.00002 0.00053 -0.00897 -0.00845 0.98161 D20 2.15742 -0.00015 0.00014 -0.01137 -0.01123 2.14619 D21 -1.00767 -0.00006 0.00137 -0.01015 -0.00879 -1.01646 D22 3.10938 0.00043 0.00266 0.00796 0.01061 3.11999 D23 -0.04068 -0.00011 -0.00259 0.00226 -0.00033 -0.04101 D24 -0.00443 0.00021 0.00092 0.00373 0.00465 0.00022 D25 3.12869 -0.00033 -0.00432 -0.00197 -0.00629 3.12240 D26 3.11273 0.00022 0.00236 0.00328 0.00563 3.11837 D27 -0.04448 0.00008 0.00116 0.00232 0.00348 -0.04101 D28 -0.00435 0.00013 0.00108 0.00201 0.00309 -0.00126 D29 3.12162 -0.00001 -0.00012 0.00105 0.00093 3.12255 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.021281 0.001800 NO RMS Displacement 0.006184 0.001200 NO Predicted change in Energy=-8.794277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809080 7.186863 -0.632875 2 1 0 2.305252 7.797715 0.116055 3 1 0 0.758911 7.160746 -0.351160 4 6 0 2.356185 5.749677 -0.563529 5 1 0 1.968160 5.285672 0.340519 6 1 0 1.958090 5.171385 -1.392313 7 6 0 1.898238 7.878242 -1.978205 8 6 0 2.410905 7.390778 -3.087971 9 1 0 1.469354 8.866070 -1.993219 10 1 0 2.407051 7.959771 -3.998310 11 1 0 2.867587 6.422243 -3.135129 12 6 0 3.863755 5.602618 -0.532219 13 6 0 4.757882 6.566678 -0.585531 14 1 0 4.202068 4.584397 -0.437058 15 1 0 5.808620 6.352425 -0.534673 16 1 0 4.488413 7.598147 -0.696979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086380 0.000000 3 H 1.087613 1.736431 0.000000 4 C 1.539363 2.158445 2.141846 0.000000 5 H 2.141806 2.544479 2.335938 1.087735 0.000000 6 H 2.158959 3.048492 2.545504 1.086179 1.736626 7 C 1.515211 2.134963 2.111905 2.596500 3.478906 8 C 2.535994 3.231491 3.205017 3.011480 4.047473 9 H 2.187620 2.507817 2.471683 3.541524 4.302835 10 H 3.504440 4.118813 4.081239 4.084706 5.115551 11 H 2.822473 3.574680 3.569648 2.706844 3.765753 12 C 2.596469 2.769049 3.478592 1.515049 2.110784 13 C 3.013686 2.832502 4.049645 2.536952 3.206415 14 H 3.540843 3.772168 4.301196 2.186586 2.467136 15 H 4.086838 3.845243 5.117287 3.504774 4.080815 16 H 2.711473 2.338170 3.770954 2.825075 3.574300 6 7 8 9 10 6 H 0.000000 7 C 2.770185 0.000000 8 C 2.829488 1.316065 0.000000 9 H 3.775004 1.077020 2.064337 0.000000 10 H 3.842900 2.084793 1.073539 2.391871 0.000000 11 H 2.330073 2.097151 1.071841 3.038307 1.822407 12 C 2.134779 3.336554 3.440952 4.303230 4.437560 13 C 3.230569 3.440538 3.528406 4.252436 4.371976 14 H 2.508486 4.304902 4.255747 5.312447 5.224725 15 H 4.117885 4.438804 4.375154 5.222547 5.113806 16 H 3.574241 2.903274 3.174253 3.521730 3.919391 11 12 13 14 15 11 H 0.000000 12 C 2.905042 0.000000 13 C 3.177188 1.315947 0.000000 14 H 3.526770 1.077166 2.064076 0.000000 15 H 3.926438 2.084398 1.073564 2.390912 0.000000 16 H 3.155059 2.097493 1.071897 3.038461 1.822392 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 -0.573274 1.019521 -0.514481 2 1 0 -0.157973 0.954658 -1.516249 3 1 0 -1.074661 1.983091 -0.459272 4 6 0 0.572169 1.019575 0.513915 5 1 0 1.073406 1.983351 0.458559 6 1 0 0.157897 0.953844 1.515834 7 6 0 -1.632404 -0.050584 -0.344238 8 6 0 -1.668228 -0.991873 0.574848 9 1 0 -2.435293 0.008895 -1.059643 10 1 0 -2.479247 -1.693820 0.619605 11 1 0 -0.892458 -1.115252 1.304095 12 6 0 1.632746 -0.048653 0.342334 13 6 0 1.668410 -0.993880 -0.572537 14 1 0 2.438438 0.016492 1.054305 15 1 0 2.482648 -1.692113 -0.617573 16 1 0 0.890737 -1.123784 -1.298700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3036730 2.5842742 2.1621876 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 223.6678370048 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001059 -0.000180 0.001121 Ang= 0.18 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=4723737. 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) = -231.687712191 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000001299 0.000101070 -0.000084682 2 1 0.000011021 0.000104562 0.000004925 3 1 -0.000039336 -0.000022464 0.000011369 4 6 0.000164288 0.000092196 0.000275884 5 1 -0.000116414 0.000039988 -0.000078702 6 1 -0.000047918 -0.000155664 -0.000110407 7 6 0.000259169 -0.000439382 -0.000108523 8 6 -0.000016737 0.000336047 0.000435699 9 1 -0.000033688 0.000054341 0.000064032 10 1 -0.000038068 -0.000099462 -0.000061221 11 1 0.000069249 -0.000061285 -0.000101058 12 6 -0.000004444 0.000117573 -0.000143416 13 6 -0.000228848 -0.000237110 -0.000064326 14 1 0.000001958 0.000004749 -0.000014703 15 1 0.000011344 0.000105263 0.000000769 16 1 0.000007126 0.000059579 -0.000025641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439382 RMS 0.000143051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374463 RMS 0.000126788 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 6 7 8 9 DE= -7.53D-06 DEPred=-8.79D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.0983D+00 1.0783D-01 Trust test= 8.56D-01 RLast= 3.59D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00205 0.01068 0.01294 0.01908 Eigenvalues --- 0.02674 0.02698 0.02838 0.03553 0.04313 Eigenvalues --- 0.04981 0.05282 0.05801 0.09835 0.10181 Eigenvalues --- 0.12970 0.13337 0.14497 0.15868 0.15990 Eigenvalues --- 0.16058 0.16083 0.16132 0.21539 0.22102 Eigenvalues --- 0.22673 0.26985 0.28135 0.30668 0.36197 Eigenvalues --- 0.36897 0.37200 0.37221 0.37230 0.37230 Eigenvalues --- 0.37233 0.37246 0.37416 0.37787 0.54059 Eigenvalues --- 0.58777 0.95152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.56188756D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82715 0.13416 0.03794 0.00074 Iteration 1 RMS(Cart)= 0.00455846 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 0.00007 0.00001 0.00027 0.00028 2.05324 R2 2.05529 0.00004 0.00004 0.00015 0.00020 2.05549 R3 2.90897 -0.00011 -0.00020 0.00041 0.00021 2.90918 R4 2.86333 -0.00028 -0.00021 -0.00055 -0.00077 2.86257 R5 2.05552 -0.00004 0.00000 0.00000 0.00000 2.05553 R6 2.05258 0.00018 0.00008 0.00047 0.00055 2.05313 R7 2.86303 -0.00022 -0.00004 -0.00035 -0.00040 2.86263 R8 2.48700 -0.00029 -0.00022 -0.00012 -0.00034 2.48666 R9 2.03527 0.00006 0.00001 0.00024 0.00025 2.03552 R10 2.02869 0.00000 0.00002 -0.00001 0.00002 2.02871 R11 2.02549 0.00009 0.00002 0.00024 0.00026 2.02574 R12 2.48678 -0.00019 -0.00021 0.00005 -0.00016 2.48662 R13 2.03555 -0.00001 -0.00001 0.00006 0.00005 2.03560 R14 2.02874 -0.00001 0.00000 0.00003 0.00003 2.02877 R15 2.02559 0.00006 0.00002 -0.00013 -0.00012 2.02547 A1 1.85036 -0.00003 0.00005 -0.00036 -0.00031 1.85005 A2 1.90877 0.00019 0.00027 0.00018 0.00045 1.90923 A3 1.90567 -0.00006 0.00014 -0.00048 -0.00034 1.90533 A4 1.88503 -0.00001 -0.00032 0.00023 -0.00009 1.88493 A5 1.87314 0.00018 -0.00029 0.00029 0.00001 1.87314 A6 2.03207 -0.00025 0.00012 0.00011 0.00022 2.03229 A7 1.88485 -0.00001 -0.00039 0.00034 -0.00005 1.88481 A8 1.90968 0.00020 0.00022 -0.00036 -0.00013 1.90955 A9 2.03220 -0.00037 0.00032 -0.00002 0.00029 2.03250 A10 1.85075 -0.00008 -0.00012 -0.00074 -0.00086 1.84990 A11 1.87170 0.00031 -0.00008 0.00109 0.00101 1.87271 A12 1.90582 -0.00002 0.00000 -0.00036 -0.00036 1.90546 A13 2.21757 0.00009 0.00010 0.00073 0.00082 2.21839 A14 1.99046 -0.00011 -0.00006 -0.00091 -0.00096 1.98949 A15 2.07497 0.00002 -0.00005 0.00019 0.00014 2.07512 A16 2.11454 0.00005 0.00003 0.00039 0.00043 2.11496 A17 2.13859 0.00008 0.00018 0.00032 0.00051 2.13909 A18 2.02991 -0.00013 -0.00022 -0.00071 -0.00093 2.02898 A19 2.21950 -0.00030 0.00032 -0.00001 0.00031 2.21982 A20 1.98899 0.00015 -0.00018 -0.00006 -0.00024 1.98875 A21 2.07452 0.00015 -0.00014 0.00008 -0.00006 2.07445 A22 2.11400 0.00013 -0.00008 0.00089 0.00081 2.11482 A23 2.13929 -0.00004 0.00021 -0.00013 0.00007 2.13937 A24 2.02976 -0.00009 -0.00013 -0.00075 -0.00088 2.02888 D1 1.26209 0.00003 -0.00124 0.00364 0.00240 1.26450 D2 -3.01406 0.00004 -0.00148 0.00277 0.00129 -3.01276 D3 -0.84333 -0.00011 -0.00104 0.00197 0.00092 -0.84240 D4 -0.74409 -0.00002 -0.00127 0.00385 0.00258 -0.74151 D5 1.26294 -0.00002 -0.00151 0.00298 0.00147 1.26442 D6 -2.84951 -0.00016 -0.00107 0.00218 0.00110 -2.84841 D7 -2.85143 -0.00008 -0.00073 0.00322 0.00249 -2.84894 D8 -0.84439 -0.00008 -0.00097 0.00235 0.00139 -0.84301 D9 1.32634 -0.00022 -0.00053 0.00155 0.00101 1.32735 D10 2.15171 -0.00007 -0.00017 -0.00792 -0.00809 2.14361 D11 -1.01080 -0.00004 -0.00060 -0.00728 -0.00788 -1.01868 D12 -2.13320 -0.00005 -0.00019 -0.00843 -0.00862 -2.14182 D13 0.98748 -0.00002 -0.00062 -0.00779 -0.00840 0.97907 D14 -0.01955 -0.00009 -0.00075 -0.00784 -0.00859 -0.02813 D15 3.10113 -0.00005 -0.00117 -0.00720 -0.00837 3.09276 D16 -0.02652 -0.00005 0.00173 -0.00392 -0.00219 -0.02871 D17 3.09402 -0.00001 0.00154 -0.00278 -0.00124 3.09278 D18 -2.13893 -0.00002 0.00209 -0.00519 -0.00310 -2.14203 D19 0.98161 0.00002 0.00190 -0.00405 -0.00215 0.97946 D20 2.14619 -0.00008 0.00228 -0.00472 -0.00244 2.14374 D21 -1.01646 -0.00005 0.00208 -0.00358 -0.00150 -1.01796 D22 3.11999 -0.00006 -0.00110 0.00040 -0.00070 3.11929 D23 -0.04101 0.00001 -0.00044 0.00000 -0.00045 -0.04145 D24 0.00022 -0.00009 -0.00066 -0.00026 -0.00092 -0.00070 D25 3.12240 -0.00003 0.00000 -0.00066 -0.00066 3.12174 D26 3.11837 0.00001 -0.00055 0.00158 0.00103 3.11939 D27 -0.04101 0.00000 -0.00046 0.00189 0.00143 -0.03958 D28 -0.00126 -0.00003 -0.00035 0.00039 0.00004 -0.00122 D29 3.12255 -0.00004 -0.00026 0.00070 0.00044 3.12299 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.022003 0.001800 NO RMS Displacement 0.004559 0.001200 NO Predicted change in Energy=-1.887895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808803 7.187249 -0.632505 2 1 0 2.306014 7.799204 0.115051 3 1 0 0.758963 7.161724 -0.349109 4 6 0 2.355542 5.749846 -0.562357 5 1 0 1.966586 5.286177 0.341467 6 1 0 1.956969 5.171117 -1.390991 7 6 0 1.896084 7.877198 -1.978233 8 6 0 2.414645 7.392944 -3.086451 9 1 0 1.459892 8.861942 -1.994608 10 1 0 2.408038 7.960693 -3.997560 11 1 0 2.879231 6.427966 -3.132446 12 6 0 3.862829 5.601926 -0.531684 13 6 0 4.757785 6.564907 -0.588412 14 1 0 4.200332 4.583577 -0.434707 15 1 0 5.808571 6.350564 -0.538653 16 1 0 4.489263 7.596392 -0.701395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087717 1.736431 0.000000 4 C 1.539472 2.158982 2.141947 0.000000 5 H 2.141866 2.545934 2.335149 1.087737 0.000000 6 H 2.159176 3.049071 2.546223 1.086472 1.736301 7 C 1.514805 2.134471 2.111633 2.596428 3.478415 8 C 2.535983 3.229004 3.207458 3.012361 4.048437 9 H 2.186701 2.509183 2.467734 3.541000 4.301172 10 H 3.504411 4.117044 4.082768 4.085489 5.116157 11 H 2.823479 3.571429 3.575038 2.709143 3.768909 12 C 2.596620 2.769470 3.478546 1.514838 2.111357 13 C 3.014258 2.833642 4.050189 2.536883 3.207899 14 H 3.540853 3.772390 4.300836 2.186259 2.466924 15 H 4.087419 3.846270 5.117856 3.504973 4.082693 16 H 2.712381 2.339721 3.772026 2.825214 3.576109 6 7 8 9 10 6 H 0.000000 7 C 2.769736 0.000000 8 C 2.832060 1.315886 0.000000 9 H 3.772748 1.077150 2.064372 0.000000 10 H 3.844398 2.084886 1.073547 2.392289 0.000000 11 H 2.337285 2.097393 1.071978 3.038657 1.822003 12 C 2.134550 3.337282 3.439740 4.306037 4.437622 13 C 3.229760 3.441372 3.523656 4.257917 4.369418 14 H 2.508458 4.305807 4.255933 5.314858 5.226007 15 H 4.117331 4.439658 4.369962 5.228560 5.110790 16 H 3.573515 2.904092 3.167637 3.528613 3.915216 11 12 13 14 15 11 H 0.000000 12 C 2.900650 0.000000 13 C 3.165411 1.315864 0.000000 14 H 3.524894 1.077194 2.063988 0.000000 15 H 3.913412 2.084807 1.073578 2.391543 0.000000 16 H 3.141247 2.097407 1.071835 3.038364 1.821852 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 -0.574374 1.020076 -0.513395 2 1 0 -0.160951 0.954290 -1.516042 3 1 0 -1.075086 1.984114 -0.458209 4 6 0 0.572638 1.020322 0.513414 5 1 0 1.072679 1.984737 0.458322 6 1 0 0.159599 0.954172 1.516132 7 6 0 -1.633715 -0.048916 -0.341090 8 6 0 -1.665255 -0.995278 0.572671 9 1 0 -2.441296 0.016393 -1.050879 10 1 0 -2.477589 -1.695563 0.619730 11 1 0 -0.884739 -1.125192 1.295896 12 6 0 1.633178 -0.047463 0.340717 13 6 0 1.667154 -0.994327 -0.572404 14 1 0 2.440276 0.019004 1.051015 15 1 0 2.480969 -1.693014 -0.618362 16 1 0 0.888377 -1.125435 -1.297074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023566 2.5871358 2.1613474 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 223.6793205356 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 -0.000455 -0.000167 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687714221 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000307 0.000019654 0.000119173 2 1 0.000005050 0.000004722 -0.000009139 3 1 0.000037544 -0.000037125 -0.000036884 4 6 -0.000062557 0.000033421 0.000118799 5 1 0.000009654 0.000066433 -0.000018047 6 1 0.000024747 0.000004307 -0.000044348 7 6 0.000067455 -0.000127730 -0.000054345 8 6 0.000124215 0.000080437 0.000132832 9 1 0.000016271 -0.000005974 -0.000018276 10 1 -0.000035889 -0.000008209 -0.000012844 11 1 -0.000033501 -0.000016189 -0.000000460 12 6 0.000047125 -0.000085838 -0.000111348 13 6 -0.000125168 -0.000053394 -0.000012325 14 1 0.000013984 0.000018045 -0.000019551 15 1 -0.000022075 -0.000005235 0.000022165 16 1 -0.000067160 0.000112675 -0.000055399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132832 RMS 0.000060413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372864 RMS 0.000100533 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.03D-06 DEPred=-1.89D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.0983D+00 6.6164D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00185 0.00225 0.01066 0.01297 0.01834 Eigenvalues --- 0.02688 0.02796 0.02915 0.03504 0.04497 Eigenvalues --- 0.05099 0.05264 0.05809 0.09896 0.10082 Eigenvalues --- 0.13067 0.13778 0.14580 0.15964 0.16009 Eigenvalues --- 0.16036 0.16085 0.16200 0.21472 0.22195 Eigenvalues --- 0.23204 0.26857 0.28138 0.30501 0.36353 Eigenvalues --- 0.36647 0.37187 0.37218 0.37229 0.37232 Eigenvalues --- 0.37236 0.37242 0.37310 0.37613 0.53863 Eigenvalues --- 0.58561 0.69974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.01903702D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13751 -0.09151 -0.03771 -0.00943 0.00114 Iteration 1 RMS(Cart)= 0.00243846 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 0.00000 0.00004 0.00004 0.00007 2.05332 R2 2.05549 -0.00004 0.00002 -0.00020 -0.00018 2.05531 R3 2.90918 -0.00015 0.00009 -0.00008 0.00001 2.90919 R4 2.86257 -0.00007 -0.00005 -0.00005 -0.00010 2.86247 R5 2.05553 -0.00005 0.00000 -0.00025 -0.00025 2.05528 R6 2.05313 0.00002 0.00006 0.00012 0.00018 2.05331 R7 2.86263 -0.00015 -0.00005 0.00003 -0.00002 2.86261 R8 2.48666 -0.00010 0.00001 -0.00018 -0.00017 2.48649 R9 2.03552 -0.00001 0.00003 -0.00004 0.00000 2.03551 R10 2.02871 0.00001 0.00000 -0.00001 -0.00001 2.02870 R11 2.02574 0.00000 0.00003 -0.00001 0.00003 2.02577 R12 2.48662 -0.00010 0.00003 -0.00017 -0.00014 2.48648 R13 2.03560 -0.00001 0.00001 -0.00007 -0.00006 2.03554 R14 2.02877 -0.00002 0.00000 -0.00005 -0.00005 2.02872 R15 2.02547 0.00013 -0.00002 0.00009 0.00007 2.02555 A1 1.85005 -0.00002 -0.00006 0.00043 0.00037 1.85042 A2 1.90923 0.00011 -0.00002 0.00034 0.00032 1.90955 A3 1.90533 0.00002 -0.00009 0.00019 0.00010 1.90543 A4 1.88493 0.00003 0.00007 -0.00029 -0.00022 1.88471 A5 1.87314 0.00015 0.00008 -0.00011 -0.00003 1.87311 A6 2.03229 -0.00027 0.00001 -0.00049 -0.00048 2.03181 A7 1.88481 0.00004 0.00010 -0.00030 -0.00020 1.88460 A8 1.90955 0.00013 -0.00007 0.00011 0.00004 1.90959 A9 2.03250 -0.00035 -0.00005 -0.00034 -0.00039 2.03211 A10 1.84990 -0.00002 -0.00010 0.00038 0.00027 1.85017 A11 1.87271 0.00019 0.00018 0.00029 0.00047 1.87318 A12 1.90546 0.00003 -0.00006 -0.00006 -0.00012 1.90534 A13 2.21839 -0.00006 0.00010 -0.00020 -0.00010 2.21830 A14 1.98949 0.00005 -0.00012 0.00025 0.00013 1.98962 A15 2.07512 0.00001 0.00003 -0.00004 -0.00002 2.07510 A16 2.11496 0.00000 0.00006 -0.00006 0.00000 2.11496 A17 2.13909 -0.00001 0.00004 -0.00011 -0.00008 2.13902 A18 2.02898 0.00001 -0.00009 0.00020 0.00010 2.02908 A19 2.21982 -0.00037 -0.00005 -0.00037 -0.00041 2.21940 A20 1.98875 0.00021 0.00002 0.00035 0.00037 1.98912 A21 2.07445 0.00017 0.00003 0.00002 0.00005 2.07451 A22 2.11482 0.00001 0.00015 -0.00019 -0.00004 2.11478 A23 2.13937 -0.00004 -0.00004 -0.00004 -0.00008 2.13929 A24 2.02888 0.00003 -0.00010 0.00022 0.00012 2.02900 D1 1.26450 -0.00001 0.00063 -0.00031 0.00031 1.26481 D2 -3.01276 0.00006 0.00053 0.00002 0.00055 -3.01221 D3 -0.84240 -0.00006 0.00035 -0.00023 0.00012 -0.84229 D4 -0.74151 -0.00007 0.00067 -0.00085 -0.00018 -0.74169 D5 1.26442 0.00000 0.00057 -0.00051 0.00006 1.26447 D6 -2.84841 -0.00011 0.00039 -0.00076 -0.00037 -2.84879 D7 -2.84894 -0.00010 0.00050 -0.00015 0.00035 -2.84858 D8 -0.84301 -0.00003 0.00040 0.00019 0.00059 -0.84242 D9 1.32735 -0.00015 0.00022 -0.00006 0.00016 1.32751 D10 2.14361 -0.00007 -0.00082 0.00016 -0.00065 2.14296 D11 -1.01868 -0.00004 -0.00070 0.00104 0.00034 -1.01834 D12 -2.14182 0.00000 -0.00089 0.00071 -0.00018 -2.14200 D13 0.97907 0.00003 -0.00077 0.00158 0.00081 0.97988 D14 -0.02813 -0.00003 -0.00073 -0.00008 -0.00081 -0.02894 D15 3.09276 0.00000 -0.00061 0.00079 0.00018 3.09294 D16 -0.02871 -0.00002 -0.00081 -0.00373 -0.00453 -0.03324 D17 3.09278 0.00000 -0.00061 -0.00332 -0.00393 3.08885 D18 -2.14203 0.00001 -0.00104 -0.00333 -0.00437 -2.14640 D19 0.97946 0.00003 -0.00085 -0.00293 -0.00377 0.97568 D20 2.14374 -0.00008 -0.00099 -0.00389 -0.00488 2.13886 D21 -1.01796 -0.00007 -0.00079 -0.00349 -0.00428 -1.02224 D22 3.11929 -0.00002 0.00019 -0.00041 -0.00022 3.11907 D23 -0.04145 0.00005 0.00003 0.00111 0.00115 -0.04031 D24 -0.00070 -0.00005 0.00006 -0.00132 -0.00126 -0.00196 D25 3.12174 0.00002 -0.00009 0.00020 0.00011 3.12185 D26 3.11939 -0.00001 0.00031 -0.00014 0.00018 3.11957 D27 -0.03958 -0.00003 0.00034 -0.00025 0.00009 -0.03949 D28 -0.00122 -0.00003 0.00011 -0.00056 -0.00045 -0.00167 D29 3.12299 -0.00004 0.00014 -0.00068 -0.00054 3.12246 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.012746 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-7.702387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808494 7.186936 -0.631736 2 1 0 2.305268 7.798629 0.116379 3 1 0 0.758505 7.161006 -0.349292 4 6 0 2.355068 5.749428 -0.562340 5 1 0 1.965359 5.285309 0.340772 6 1 0 1.957224 5.171376 -1.391919 7 6 0 1.896679 7.877164 -1.977204 8 6 0 2.416513 7.393311 -3.084895 9 1 0 1.460898 8.862086 -1.993677 10 1 0 2.410335 7.961075 -3.995990 11 1 0 2.880687 6.428111 -3.130703 12 6 0 3.862372 5.601937 -0.530981 13 6 0 4.756686 6.565193 -0.591310 14 1 0 4.200450 4.584130 -0.430719 15 1 0 5.807573 6.351638 -0.540841 16 1 0 4.487438 7.596100 -0.708140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086568 0.000000 3 H 1.087623 1.736632 0.000000 4 C 1.539477 2.159252 2.141718 0.000000 5 H 2.141626 2.546109 2.334721 1.087607 0.000000 6 H 2.159278 3.049354 2.546100 1.086566 1.736451 7 C 1.514753 2.134527 2.111497 2.596002 3.477850 8 C 2.535797 3.228748 3.207254 3.011546 4.047518 9 H 2.186741 2.509231 2.468002 3.540750 4.300868 10 H 3.504242 4.116918 4.082532 4.084653 5.115196 11 H 2.823164 3.571131 3.574499 2.708021 3.767620 12 C 2.596303 2.769315 3.478175 1.514828 2.111602 13 C 3.013309 2.834014 4.049570 2.536549 3.209109 14 H 3.540686 3.771477 4.300454 2.186476 2.466269 15 H 4.086394 3.846019 5.117114 3.504698 4.083737 16 H 2.711087 2.341520 3.771342 2.824616 3.577828 6 7 8 9 10 6 H 0.000000 7 C 2.769028 0.000000 8 C 2.830920 1.315796 0.000000 9 H 3.772240 1.077148 2.064281 0.000000 10 H 3.843035 2.084798 1.073540 2.392177 0.000000 11 H 2.335710 2.097281 1.071992 3.038563 1.822068 12 C 2.134522 3.336491 3.438314 4.305245 4.436241 13 C 3.228109 3.438257 3.518544 4.254947 4.364138 14 H 2.510144 4.306165 4.256592 5.314969 5.226799 15 H 4.116131 4.436831 4.365384 5.225579 5.105837 16 H 3.570549 2.898544 3.158926 3.523531 3.906088 11 12 13 14 15 11 H 0.000000 12 C 2.899107 0.000000 13 C 3.160171 1.315788 0.000000 14 H 3.525898 1.077163 2.063927 0.000000 15 H 3.908950 2.084695 1.073553 2.391454 0.000000 16 H 3.132836 2.097327 1.071874 3.038303 1.821931 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 -0.574293 1.020697 -0.513371 2 1 0 -0.161546 0.955174 -1.516355 3 1 0 -1.075185 1.984483 -0.457262 4 6 0 0.573103 1.020812 0.513017 5 1 0 1.072642 1.985346 0.458029 6 1 0 0.160468 0.953838 1.515948 7 6 0 -1.633120 -0.048606 -0.340302 8 6 0 -1.663185 -0.995330 0.573005 9 1 0 -2.441164 0.016168 -1.049608 10 1 0 -2.475342 -1.695756 0.620918 11 1 0 -0.882135 -1.124634 1.295784 12 6 0 1.633460 -0.046946 0.339127 13 6 0 1.663928 -0.995982 -0.571753 14 1 0 2.443077 0.021100 1.046354 15 1 0 2.477614 -1.694684 -0.619164 16 1 0 0.882216 -1.128904 -1.292982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3004508 2.5911049 2.1628583 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 223.7207152564 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 -0.000329 0.000114 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715146 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000001418 -0.000032109 0.000015699 2 1 -0.000004582 -0.000041427 -0.000023114 3 1 -0.000020359 -0.000000799 0.000004152 4 6 -0.000020131 0.000061438 0.000064676 5 1 0.000020179 -0.000001472 0.000034933 6 1 0.000011763 0.000029484 0.000023104 7 6 0.000103677 0.000022520 0.000045807 8 6 0.000038295 -0.000022823 -0.000009808 9 1 -0.000018036 -0.000014820 -0.000022397 10 1 0.000002118 0.000003423 -0.000011796 11 1 -0.000008027 0.000019490 -0.000013560 12 6 -0.000023852 -0.000126650 -0.000096787 13 6 -0.000041175 0.000036275 0.000012358 14 1 0.000000887 -0.000004285 -0.000006970 15 1 0.000003396 -0.000000509 0.000010518 16 1 -0.000042736 0.000072264 -0.000026812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126650 RMS 0.000038156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249594 RMS 0.000057988 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -9.26D-07 DEPred=-7.70D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.09D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00212 0.00271 0.01063 0.01292 0.01958 Eigenvalues --- 0.02702 0.02790 0.02929 0.03497 0.04194 Eigenvalues --- 0.05184 0.05291 0.05524 0.09852 0.09995 Eigenvalues --- 0.12921 0.13883 0.14788 0.15847 0.15979 Eigenvalues --- 0.16059 0.16107 0.16244 0.21034 0.22626 Eigenvalues --- 0.23287 0.26000 0.28620 0.31127 0.35726 Eigenvalues --- 0.36474 0.37178 0.37215 0.37229 0.37231 Eigenvalues --- 0.37236 0.37294 0.37415 0.38137 0.43813 Eigenvalues --- 0.54396 0.60400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.19715768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18671 0.00815 -0.14747 -0.03199 -0.01540 Iteration 1 RMS(Cart)= 0.00152433 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00004 0.00006 -0.00006 0.00001 2.05332 R2 2.05531 0.00002 0.00000 0.00002 0.00001 2.05532 R3 2.90919 -0.00009 0.00010 -0.00017 -0.00007 2.90911 R4 2.86247 0.00002 -0.00011 0.00001 -0.00011 2.86236 R5 2.05528 0.00002 -0.00004 -0.00001 -0.00005 2.05523 R6 2.05331 -0.00004 0.00011 0.00001 0.00012 2.05343 R7 2.86261 -0.00010 -0.00006 -0.00013 -0.00019 2.86242 R8 2.48649 0.00004 -0.00003 -0.00002 -0.00005 2.48645 R9 2.03551 -0.00001 0.00005 0.00001 0.00005 2.03557 R10 2.02870 0.00001 0.00000 0.00003 0.00003 2.02872 R11 2.02577 -0.00002 0.00005 -0.00003 0.00002 2.02579 R12 2.48648 0.00002 0.00001 -0.00002 -0.00001 2.48647 R13 2.03554 0.00000 0.00000 -0.00001 0.00000 2.03554 R14 2.02872 0.00000 0.00000 0.00001 0.00001 2.02873 R15 2.02555 0.00008 -0.00001 0.00012 0.00011 2.02566 A1 1.85042 0.00000 -0.00001 0.00010 0.00010 1.85052 A2 1.90955 0.00001 0.00004 -0.00023 -0.00019 1.90936 A3 1.90543 0.00000 -0.00010 0.00001 -0.00010 1.90534 A4 1.88471 0.00002 0.00007 0.00008 0.00015 1.88486 A5 1.87311 0.00007 0.00010 0.00002 0.00012 1.87323 A6 2.03181 -0.00008 -0.00009 0.00004 -0.00005 2.03176 A7 1.88460 0.00006 0.00008 0.00012 0.00020 1.88481 A8 1.90959 0.00005 -0.00012 -0.00016 -0.00028 1.90930 A9 2.03211 -0.00020 -0.00010 -0.00020 -0.00030 2.03181 A10 1.85017 -0.00001 -0.00008 0.00015 0.00007 1.85024 A11 1.87318 0.00008 0.00033 0.00013 0.00046 1.87364 A12 1.90534 0.00004 -0.00010 0.00001 -0.00009 1.90524 A13 2.21830 0.00002 0.00011 0.00020 0.00031 2.21860 A14 1.98962 0.00001 -0.00015 -0.00003 -0.00019 1.98943 A15 2.07510 -0.00003 0.00005 -0.00017 -0.00012 2.07499 A16 2.11496 0.00000 0.00007 -0.00001 0.00006 2.11502 A17 2.13902 0.00002 0.00003 0.00014 0.00017 2.13918 A18 2.02908 -0.00001 -0.00009 -0.00014 -0.00023 2.02885 A19 2.21940 -0.00025 -0.00011 -0.00044 -0.00055 2.21885 A20 1.98912 0.00012 0.00008 0.00026 0.00033 1.98945 A21 2.07451 0.00013 0.00004 0.00018 0.00022 2.07472 A22 2.11478 0.00001 0.00018 0.00001 0.00019 2.11497 A23 2.13929 -0.00003 -0.00006 0.00000 -0.00007 2.13922 A24 2.02900 0.00002 -0.00011 -0.00001 -0.00012 2.02887 D1 1.26481 -0.00002 0.00096 -0.00153 -0.00057 1.26424 D2 -3.01221 0.00002 0.00086 -0.00138 -0.00053 -3.01274 D3 -0.84229 -0.00004 0.00054 -0.00166 -0.00112 -0.84341 D4 -0.74169 -0.00003 0.00091 -0.00158 -0.00067 -0.74236 D5 1.26447 0.00001 0.00081 -0.00143 -0.00062 1.26385 D6 -2.84879 -0.00005 0.00049 -0.00170 -0.00122 -2.85000 D7 -2.84858 -0.00008 0.00079 -0.00169 -0.00090 -2.84948 D8 -0.84242 -0.00003 0.00069 -0.00154 -0.00085 -0.84327 D9 1.32751 -0.00010 0.00037 -0.00181 -0.00145 1.32606 D10 2.14296 -0.00004 -0.00167 -0.00013 -0.00180 2.14116 D11 -1.01834 -0.00004 -0.00141 -0.00037 -0.00177 -1.02012 D12 -2.14200 -0.00001 -0.00168 0.00000 -0.00168 -2.14368 D13 0.97988 -0.00001 -0.00142 -0.00023 -0.00165 0.97823 D14 -0.02894 0.00001 -0.00157 0.00014 -0.00143 -0.03038 D15 3.09294 0.00001 -0.00131 -0.00009 -0.00140 3.09154 D16 -0.03324 0.00002 -0.00174 0.00308 0.00134 -0.03189 D17 3.08885 0.00002 -0.00142 0.00261 0.00119 3.09003 D18 -2.14640 0.00001 -0.00204 0.00296 0.00093 -2.14548 D19 0.97568 0.00001 -0.00172 0.00249 0.00077 0.97645 D20 2.13886 -0.00003 -0.00207 0.00272 0.00065 2.13952 D21 -1.02224 -0.00004 -0.00175 0.00224 0.00050 -1.02174 D22 3.11907 0.00000 0.00002 0.00009 0.00011 3.11918 D23 -0.04031 0.00000 0.00031 -0.00042 -0.00011 -0.04042 D24 -0.00196 0.00000 -0.00025 0.00033 0.00008 -0.00187 D25 3.12185 0.00000 0.00004 -0.00018 -0.00014 3.12171 D26 3.11957 -0.00001 0.00033 -0.00050 -0.00016 3.11941 D27 -0.03949 -0.00002 0.00041 -0.00063 -0.00022 -0.03971 D28 -0.00167 -0.00001 0.00000 0.00000 0.00000 -0.00167 D29 3.12246 -0.00001 0.00007 -0.00013 -0.00006 3.12240 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005590 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-5.097106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808405 7.186841 -0.631368 2 1 0 2.305533 7.798486 0.116555 3 1 0 0.758392 7.161455 -0.348936 4 6 0 2.354553 5.749235 -0.561532 5 1 0 1.965377 5.285558 0.342003 6 1 0 1.955866 5.171084 -1.390720 7 6 0 1.897098 7.876653 -1.976953 8 6 0 2.418288 7.393269 -3.084183 9 1 0 1.460328 8.861158 -1.993961 10 1 0 2.412332 7.960948 -3.995349 11 1 0 2.883646 6.428614 -3.129703 12 6 0 3.861787 5.601709 -0.531798 13 6 0 4.755521 6.565473 -0.592511 14 1 0 4.200287 4.583965 -0.432337 15 1 0 5.806615 6.352660 -0.543147 16 1 0 4.485523 7.596321 -0.708656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086571 0.000000 3 H 1.087630 1.736702 0.000000 4 C 1.539437 2.159082 2.141797 0.000000 5 H 2.141721 2.545848 2.335209 1.087580 0.000000 6 H 2.159081 3.049161 2.545749 1.086628 1.736526 7 C 1.514697 2.134410 2.111540 2.595880 3.477930 8 C 2.535915 3.228256 3.207892 3.011756 4.048002 9 H 2.186585 2.509566 2.467349 3.540559 4.300781 10 H 3.504331 4.116498 4.083018 4.084864 5.115673 11 H 2.823602 3.570568 3.575812 2.708689 3.768626 12 C 2.595946 2.769137 3.478119 1.514728 2.111836 13 C 3.012159 2.832938 4.048650 2.536109 3.208801 14 H 3.540576 3.771541 4.300821 2.186614 2.467116 15 H 4.085257 3.844892 5.116290 3.504453 4.083786 16 H 2.709356 2.339701 3.769617 2.823899 3.576961 6 7 8 9 10 6 H 0.000000 7 C 2.768976 0.000000 8 C 2.831917 1.315772 0.000000 9 H 3.771750 1.077175 2.064211 0.000000 10 H 3.843930 2.084825 1.073555 2.392121 0.000000 11 H 2.337995 2.097362 1.072003 3.038588 1.821957 12 C 2.134413 3.335243 3.436284 4.304525 4.434312 13 C 3.227929 3.436052 3.515158 4.253532 4.360871 14 H 2.510106 4.304918 4.254409 5.314172 5.224544 15 H 4.116159 4.434262 4.361249 5.223757 5.101515 16 H 3.570174 2.896050 3.155601 3.521878 3.903002 11 12 13 14 15 11 H 0.000000 12 C 2.896488 0.000000 13 C 3.155946 1.315784 0.000000 14 H 3.523075 1.077161 2.064052 0.000000 15 H 3.903818 2.084805 1.073557 2.391830 0.000000 16 H 3.129061 2.097332 1.071932 3.038420 1.821914 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 -0.574079 1.021303 -0.512952 2 1 0 -0.161690 0.955599 -1.516075 3 1 0 -1.074965 1.985093 -0.456732 4 6 0 0.573836 1.021368 0.512795 5 1 0 1.073981 1.985521 0.457176 6 1 0 0.161396 0.955100 1.515921 7 6 0 -1.632661 -0.048084 -0.339398 8 6 0 -1.661692 -0.995931 0.572743 9 1 0 -2.441738 0.017668 -1.047478 10 1 0 -2.473888 -1.696316 0.620895 11 1 0 -0.879703 -1.126537 1.294285 12 6 0 1.632858 -0.047590 0.339007 13 6 0 1.661750 -0.996284 -0.572275 14 1 0 2.442626 0.019168 1.046182 15 1 0 2.474327 -1.696236 -0.620321 16 1 0 0.879584 -1.127751 -1.293364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979988 2.5941832 2.1641984 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 223.7498102207 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000203 0.000122 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715732 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.000020339 -0.000046020 0.000053185 2 1 -0.000029503 -0.000023254 -0.000012502 3 1 -0.000006377 -0.000005648 -0.000000691 4 6 -0.000090074 0.000026510 -0.000078839 5 1 0.000036311 -0.000004655 0.000053540 6 1 0.000019261 0.000032836 0.000055107 7 6 0.000034376 0.000094324 0.000036942 8 6 0.000068282 -0.000062201 -0.000061341 9 1 -0.000007284 -0.000023960 -0.000026632 10 1 -0.000012728 0.000015014 0.000003419 11 1 -0.000029474 0.000019733 0.000010786 12 6 0.000009213 -0.000096190 -0.000036159 13 6 0.000012797 0.000069276 0.000017091 14 1 -0.000001621 0.000003230 -0.000004780 15 1 -0.000001056 -0.000018069 0.000006714 16 1 -0.000022462 0.000019072 -0.000015840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096190 RMS 0.000039528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088728 RMS 0.000026704 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -5.86D-07 DEPred=-5.10D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.53D-03 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00239 0.00256 0.00845 0.01284 0.01932 Eigenvalues --- 0.02687 0.02798 0.02913 0.03607 0.04535 Eigenvalues --- 0.05131 0.05305 0.05375 0.09894 0.10171 Eigenvalues --- 0.13361 0.14405 0.15010 0.15787 0.15965 Eigenvalues --- 0.16046 0.16137 0.16321 0.20824 0.22306 Eigenvalues --- 0.23961 0.24763 0.28712 0.31318 0.35079 Eigenvalues --- 0.36771 0.37192 0.37212 0.37231 0.37231 Eigenvalues --- 0.37266 0.37290 0.37455 0.38904 0.39867 Eigenvalues --- 0.54246 0.61832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15362736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62041 -0.56114 -0.27737 0.16667 0.05143 Iteration 1 RMS(Cart)= 0.00154015 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00004 -0.00006 -0.00002 -0.00008 2.05324 R2 2.05532 0.00001 -0.00003 0.00002 0.00000 2.05532 R3 2.90911 -0.00004 -0.00015 0.00004 -0.00010 2.90901 R4 2.86236 0.00006 0.00002 0.00009 0.00012 2.86248 R5 2.05523 0.00003 -0.00003 0.00007 0.00004 2.05526 R6 2.05343 -0.00007 -0.00003 -0.00007 -0.00010 2.05333 R7 2.86242 0.00000 -0.00002 0.00014 0.00012 2.86254 R8 2.48645 0.00006 -0.00001 0.00010 0.00008 2.48653 R9 2.03557 -0.00002 -0.00002 -0.00001 -0.00003 2.03554 R10 2.02872 0.00001 0.00002 0.00000 0.00002 2.02874 R11 2.02579 -0.00003 -0.00004 -0.00002 -0.00006 2.02573 R12 2.48647 0.00004 -0.00002 0.00012 0.00010 2.48657 R13 2.03554 0.00000 -0.00001 -0.00001 -0.00003 2.03551 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02566 0.00003 0.00010 -0.00008 0.00002 2.02568 A1 1.85052 -0.00001 0.00016 -0.00015 0.00001 1.85053 A2 1.90936 0.00001 -0.00018 0.00026 0.00008 1.90944 A3 1.90534 0.00000 0.00003 0.00000 0.00003 1.90536 A4 1.88486 0.00000 0.00009 -0.00015 -0.00006 1.88480 A5 1.87323 0.00003 0.00003 -0.00001 0.00002 1.87325 A6 2.03176 -0.00004 -0.00009 0.00003 -0.00007 2.03170 A7 1.88481 0.00003 0.00006 -0.00011 -0.00005 1.88476 A8 1.90930 0.00002 -0.00017 0.00021 0.00004 1.90935 A9 2.03181 -0.00006 -0.00017 0.00011 -0.00006 2.03176 A10 1.85024 0.00000 0.00024 -0.00005 0.00019 1.85043 A11 1.87364 0.00000 0.00010 -0.00032 -0.00022 1.87342 A12 1.90524 0.00001 -0.00001 0.00012 0.00011 1.90536 A13 2.21860 -0.00002 0.00001 -0.00005 -0.00004 2.21857 A14 1.98943 0.00003 0.00008 0.00004 0.00012 1.98955 A15 2.07499 -0.00001 -0.00010 0.00000 -0.00009 2.07489 A16 2.11502 -0.00002 -0.00005 -0.00005 -0.00009 2.11493 A17 2.13918 -0.00001 0.00002 -0.00001 0.00001 2.13920 A18 2.02885 0.00002 0.00003 0.00005 0.00009 2.02893 A19 2.21885 -0.00009 -0.00036 0.00011 -0.00024 2.21861 A20 1.98945 0.00004 0.00024 -0.00008 0.00015 1.98961 A21 2.07472 0.00004 0.00011 -0.00003 0.00008 2.07481 A22 2.11497 -0.00001 -0.00008 0.00000 -0.00007 2.11489 A23 2.13922 -0.00001 -0.00002 -0.00001 -0.00002 2.13919 A24 2.02887 0.00002 0.00010 0.00000 0.00009 2.02897 D1 1.26424 -0.00003 -0.00101 -0.00212 -0.00312 1.26111 D2 -3.01274 0.00000 -0.00078 -0.00212 -0.00290 -3.01564 D3 -0.84341 -0.00001 -0.00107 -0.00169 -0.00276 -0.84616 D4 -0.74236 -0.00003 -0.00115 -0.00199 -0.00314 -0.74550 D5 1.26385 0.00000 -0.00093 -0.00199 -0.00292 1.26093 D6 -2.85000 -0.00001 -0.00121 -0.00156 -0.00277 -2.85278 D7 -2.84948 -0.00005 -0.00119 -0.00188 -0.00307 -2.85255 D8 -0.84327 -0.00002 -0.00097 -0.00188 -0.00285 -0.84612 D9 1.32606 -0.00003 -0.00126 -0.00145 -0.00271 1.32336 D10 2.14116 0.00000 0.00040 0.00122 0.00161 2.14277 D11 -1.02012 -0.00001 0.00013 0.00078 0.00091 -1.01920 D12 -2.14368 0.00000 0.00061 0.00103 0.00164 -2.14203 D13 0.97823 -0.00001 0.00034 0.00060 0.00094 0.97918 D14 -0.03038 0.00001 0.00069 0.00085 0.00153 -0.02884 D15 3.09154 0.00000 0.00042 0.00041 0.00083 3.09237 D16 -0.03189 0.00001 0.00159 0.00034 0.00193 -0.02996 D17 3.09003 0.00000 0.00120 0.00035 0.00155 3.09159 D18 -2.14548 0.00001 0.00155 0.00065 0.00220 -2.14327 D19 0.97645 0.00000 0.00116 0.00067 0.00182 0.97828 D20 2.13952 0.00000 0.00123 0.00082 0.00204 2.14156 D21 -1.02174 -0.00001 0.00083 0.00083 0.00166 -1.02008 D22 3.11918 -0.00001 -0.00034 -0.00023 -0.00057 3.11862 D23 -0.04042 0.00001 0.00011 -0.00030 -0.00019 -0.04061 D24 -0.00187 0.00000 -0.00006 0.00022 0.00016 -0.00171 D25 3.12171 0.00002 0.00039 0.00015 0.00054 3.12225 D26 3.11941 -0.00001 -0.00061 0.00029 -0.00031 3.11909 D27 -0.03971 -0.00001 -0.00062 0.00003 -0.00059 -0.04030 D28 -0.00167 0.00000 -0.00020 0.00028 0.00008 -0.00159 D29 3.12240 -0.00001 -0.00021 0.00001 -0.00020 3.12220 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004414 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-2.616114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807867 7.186613 -0.631144 2 1 0 2.303800 7.798205 0.117554 3 1 0 0.757479 7.160889 -0.350150 4 6 0 2.354169 5.749142 -0.560936 5 1 0 1.966392 5.286255 0.343628 6 1 0 1.954438 5.170319 -1.389079 7 6 0 1.898242 7.876707 -1.976542 8 6 0 2.419585 7.392938 -3.083585 9 1 0 1.462088 8.861462 -1.993865 10 1 0 2.414395 7.960708 -3.994710 11 1 0 2.883950 6.427836 -3.129001 12 6 0 3.861520 5.601809 -0.532933 13 6 0 4.754840 6.566039 -0.593432 14 1 0 4.200429 4.584101 -0.434672 15 1 0 5.806053 6.353534 -0.545133 16 1 0 4.484303 7.596870 -0.708595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086528 0.000000 3 H 1.087628 1.736672 0.000000 4 C 1.539383 2.159061 2.141701 0.000000 5 H 2.141652 2.544572 2.336034 1.087599 0.000000 6 H 2.159025 3.049226 2.544495 1.086573 1.736622 7 C 1.514759 2.134451 2.111608 2.595832 3.478258 8 C 2.535988 3.228767 3.207508 3.011661 4.048368 9 H 2.186708 2.509400 2.467838 3.540570 4.301199 10 H 3.504380 4.116960 4.082634 4.084784 5.116111 11 H 2.823648 3.571358 3.575088 2.708551 3.768855 12 C 2.595908 2.770158 3.478392 1.514792 2.111739 13 C 3.011841 2.833960 4.048695 2.536060 3.208017 14 H 3.540625 3.772614 4.301266 2.186764 2.467730 15 H 4.084961 3.846037 5.116438 3.504431 4.083133 16 H 2.708804 2.340438 3.769321 2.823716 3.575750 6 7 8 9 10 6 H 0.000000 7 C 2.769983 0.000000 8 C 2.833327 1.315817 0.000000 9 H 3.772627 1.077160 2.064183 0.000000 10 H 3.845406 2.084820 1.073564 2.391992 0.000000 11 H 2.339374 2.097381 1.071969 3.038546 1.821986 12 C 2.134509 3.333711 3.434115 4.303131 4.431984 13 C 3.228520 3.433802 3.512555 4.251164 4.357921 14 H 2.509785 4.303334 4.251789 5.312760 5.221615 15 H 4.116695 4.431701 4.358011 5.220973 5.097639 16 H 3.570913 2.893737 3.153605 3.519219 3.900699 11 12 13 14 15 11 H 0.000000 12 C 2.894397 0.000000 13 C 3.154114 1.315835 0.000000 14 H 3.520210 1.077146 2.064135 0.000000 15 H 3.901355 2.084814 1.073563 2.391886 0.000000 16 H 3.128279 2.097375 1.071944 3.038485 1.821984 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 -0.574301 1.022036 -0.512532 2 1 0 -0.162589 0.957728 -1.515976 3 1 0 -1.075950 1.985346 -0.454938 4 6 0 0.574224 1.022036 0.512451 5 1 0 1.075481 1.985539 0.455225 6 1 0 0.162415 0.957347 1.515880 7 6 0 -1.631879 -0.048482 -0.339282 8 6 0 -1.660250 -0.996271 0.573004 9 1 0 -2.441124 0.016654 -1.047203 10 1 0 -2.472021 -1.697161 0.621183 11 1 0 -0.878348 -1.126059 1.294740 12 6 0 1.632099 -0.048205 0.339010 13 6 0 1.660185 -0.996535 -0.572747 14 1 0 2.441704 0.017399 1.046456 15 1 0 2.472006 -1.697376 -0.620802 16 1 0 0.877957 -1.126891 -1.293990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945331 2.5968478 2.1654659 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 223.7679116736 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000154 0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716109 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.000029237 -0.000029577 -0.000002113 2 1 -0.000002851 -0.000011728 0.000004076 3 1 -0.000012655 -0.000000831 0.000002692 4 6 -0.000020304 0.000025574 -0.000034670 5 1 0.000007401 -0.000012514 0.000031749 6 1 0.000011153 0.000016159 0.000027183 7 6 -0.000002674 0.000029448 -0.000014395 8 6 0.000000599 -0.000024968 -0.000022116 9 1 0.000004554 -0.000006889 -0.000006432 10 1 0.000000387 0.000010402 0.000007168 11 1 -0.000008331 0.000013855 0.000010229 12 6 0.000021081 0.000001846 -0.000020087 13 6 -0.000010989 0.000000416 0.000009541 14 1 -0.000004514 -0.000003274 0.000000025 15 1 -0.000001898 -0.000007640 0.000007853 16 1 -0.000010197 -0.000000278 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034670 RMS 0.000015020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033429 RMS 0.000010700 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -3.76D-07 DEPred=-2.62D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.05D-02 DXMaxT set to 1.25D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00189 0.00242 0.00856 0.01346 0.01956 Eigenvalues --- 0.02738 0.02803 0.02924 0.03577 0.04459 Eigenvalues --- 0.05164 0.05272 0.05448 0.09912 0.10169 Eigenvalues --- 0.13328 0.14313 0.15101 0.15668 0.15988 Eigenvalues --- 0.16022 0.16130 0.16208 0.20452 0.21979 Eigenvalues --- 0.23722 0.25704 0.28371 0.30998 0.34870 Eigenvalues --- 0.36604 0.37195 0.37218 0.37231 0.37232 Eigenvalues --- 0.37272 0.37316 0.37481 0.37658 0.41087 Eigenvalues --- 0.54167 0.62749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.86915926D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14078 0.02358 -0.34043 0.07042 0.10566 Iteration 1 RMS(Cart)= 0.00102022 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 -0.00001 -0.00005 0.00003 -0.00002 2.05322 R2 2.05532 0.00001 0.00001 0.00003 0.00004 2.05536 R3 2.90901 -0.00002 -0.00005 -0.00007 -0.00012 2.90890 R4 2.86248 0.00003 0.00010 -0.00002 0.00008 2.86256 R5 2.05526 0.00003 0.00004 0.00006 0.00010 2.05536 R6 2.05333 -0.00003 -0.00008 -0.00002 -0.00010 2.05322 R7 2.86254 -0.00001 0.00003 -0.00004 0.00000 2.86254 R8 2.48653 0.00000 0.00007 -0.00008 -0.00001 2.48653 R9 2.03554 -0.00001 -0.00002 0.00000 -0.00002 2.03552 R10 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R11 2.02573 -0.00002 -0.00004 -0.00001 -0.00004 2.02569 R12 2.48657 -0.00002 0.00005 -0.00010 -0.00004 2.48653 R13 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R14 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R15 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 A1 1.85053 0.00000 -0.00002 -0.00003 -0.00005 1.85048 A2 1.90944 -0.00002 -0.00012 0.00009 -0.00004 1.90941 A3 1.90536 0.00000 0.00001 0.00005 0.00006 1.90542 A4 1.88480 0.00000 0.00006 -0.00009 -0.00003 1.88477 A5 1.87325 -0.00001 0.00003 -0.00005 -0.00002 1.87323 A6 2.03170 0.00002 0.00004 0.00002 0.00007 2.03176 A7 1.88476 0.00001 0.00007 -0.00004 0.00003 1.88479 A8 1.90935 0.00000 -0.00003 0.00009 0.00006 1.90941 A9 2.03176 0.00000 -0.00002 0.00000 -0.00002 2.03174 A10 1.85043 0.00000 0.00008 -0.00004 0.00004 1.85048 A11 1.87342 -0.00001 -0.00015 -0.00001 -0.00015 1.87326 A12 1.90536 0.00000 0.00006 -0.00002 0.00004 1.90540 A13 2.21857 0.00000 -0.00003 0.00001 -0.00001 2.21856 A14 1.98955 0.00001 0.00006 -0.00002 0.00004 1.98959 A15 2.07489 -0.00001 -0.00004 0.00002 -0.00003 2.07487 A16 2.11493 -0.00001 -0.00005 -0.00001 -0.00006 2.11487 A17 2.13920 -0.00001 -0.00001 -0.00001 -0.00003 2.13917 A18 2.02893 0.00001 0.00005 0.00003 0.00008 2.02902 A19 2.21861 -0.00002 -0.00009 0.00000 -0.00009 2.21852 A20 1.98961 0.00000 0.00004 -0.00003 0.00001 1.98961 A21 2.07481 0.00001 0.00004 0.00003 0.00007 2.07488 A22 2.11489 0.00000 -0.00006 0.00004 -0.00002 2.11487 A23 2.13919 -0.00001 -0.00001 -0.00004 -0.00004 2.13915 A24 2.02897 0.00001 0.00007 0.00000 0.00007 2.02904 D1 1.26111 -0.00001 -0.00084 -0.00037 -0.00121 1.25990 D2 -3.01564 0.00000 -0.00073 -0.00039 -0.00111 -3.01676 D3 -0.84616 0.00000 -0.00069 -0.00033 -0.00102 -0.84719 D4 -0.74550 0.00000 -0.00079 -0.00033 -0.00112 -0.74662 D5 1.26093 0.00000 -0.00068 -0.00034 -0.00102 1.25991 D6 -2.85278 0.00001 -0.00064 -0.00029 -0.00093 -2.85371 D7 -2.85255 0.00000 -0.00091 -0.00021 -0.00112 -2.85367 D8 -0.84612 0.00000 -0.00079 -0.00023 -0.00102 -0.84714 D9 1.32336 0.00001 -0.00075 -0.00017 -0.00093 1.32243 D10 2.14277 0.00000 0.00090 0.00009 0.00100 2.14376 D11 -1.01920 0.00000 0.00061 0.00042 0.00103 -1.01817 D12 -2.14203 0.00000 0.00090 0.00006 0.00096 -2.14108 D13 0.97918 0.00000 0.00061 0.00038 0.00099 0.98017 D14 -0.02884 0.00001 0.00103 -0.00008 0.00095 -0.02789 D15 3.09237 0.00000 0.00074 0.00024 0.00098 3.09335 D16 -0.02996 0.00001 0.00152 0.00087 0.00239 -0.02757 D17 3.09159 0.00000 0.00124 0.00054 0.00178 3.09336 D18 -2.14327 0.00001 0.00156 0.00092 0.00248 -2.14079 D19 0.97828 0.00000 0.00128 0.00059 0.00187 0.98014 D20 2.14156 0.00001 0.00151 0.00098 0.00249 2.14405 D21 -1.02008 0.00000 0.00123 0.00065 0.00188 -1.01820 D22 3.11862 0.00000 0.00005 0.00002 0.00008 3.11869 D23 -0.04061 0.00000 -0.00020 0.00020 0.00000 -0.04061 D24 -0.00171 0.00001 0.00035 -0.00032 0.00004 -0.00167 D25 3.12225 0.00000 0.00010 -0.00014 -0.00004 3.12221 D26 3.11909 -0.00001 -0.00021 -0.00040 -0.00061 3.11848 D27 -0.04030 0.00000 -0.00029 -0.00016 -0.00045 -0.04075 D28 -0.00159 0.00000 0.00009 -0.00006 0.00003 -0.00156 D29 3.12220 0.00000 0.00001 0.00018 0.00019 3.12239 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004583 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-5.611149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807940 7.186614 -0.631300 2 1 0 2.303646 7.798219 0.117523 3 1 0 0.757468 7.160872 -0.350533 4 6 0 2.354224 5.749214 -0.560840 5 1 0 1.967167 5.286733 0.344303 6 1 0 1.953923 5.170008 -1.388369 7 6 0 1.898566 7.876684 -1.976739 8 6 0 2.419260 7.392506 -3.083903 9 1 0 1.463254 8.861801 -1.993972 10 1 0 2.414359 7.960367 -3.994974 11 1 0 2.882816 6.427046 -3.129409 12 6 0 3.861588 5.601872 -0.533744 13 6 0 4.754755 6.566309 -0.592730 14 1 0 4.200570 4.584042 -0.437014 15 1 0 5.805993 6.353863 -0.544724 16 1 0 4.484019 7.597278 -0.706170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.141659 2.544054 2.336358 1.087652 0.000000 6 H 2.158973 3.049182 2.544042 1.086519 1.736650 7 C 1.514799 2.134521 2.111644 2.595867 3.478476 8 C 2.536014 3.229102 3.207261 3.011725 4.048613 9 H 2.186763 2.509158 2.468235 3.540606 4.301461 10 H 3.504388 4.117181 4.082454 4.084861 5.116407 11 H 2.823624 3.571852 3.574599 2.708581 3.769006 12 C 2.595842 2.770429 3.478450 1.514790 2.111661 13 C 3.011642 2.833726 4.048515 2.535983 3.207178 14 H 3.540595 3.773165 4.301452 2.186767 2.468263 15 H 4.084777 3.845930 5.116306 3.504364 4.082367 16 H 2.708440 2.339417 3.768834 2.823559 3.574444 6 7 8 9 10 6 H 0.000000 7 C 2.770440 0.000000 8 C 2.833879 1.315812 0.000000 9 H 3.773174 1.077148 2.064153 0.000000 10 H 3.846101 2.084782 1.073564 2.391902 0.000000 11 H 2.339702 2.097343 1.071946 3.038488 1.822012 12 C 2.134497 3.333236 3.433656 4.302489 4.431375 13 C 3.229141 3.433712 3.513272 4.250499 4.358453 14 H 2.509154 4.302496 4.250478 5.311896 5.220077 15 H 4.117243 4.431438 4.358460 5.220102 5.097868 16 H 3.571893 2.894301 3.155752 3.518874 3.902762 11 12 13 14 15 11 H 0.000000 12 C 2.894198 0.000000 13 C 3.155676 1.315813 0.000000 14 H 3.518825 1.077146 2.064158 0.000000 15 H 3.902681 2.084783 1.073564 2.391914 0.000000 16 H 3.131355 2.097330 1.071944 3.038483 1.822022 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 -0.574176 1.022012 -0.512508 2 1 0 -0.162344 0.958043 -1.515915 3 1 0 -1.075978 1.985259 -0.454756 4 6 0 0.574233 1.022016 0.512514 5 1 0 1.076100 1.985226 0.454710 6 1 0 0.162398 0.958131 1.515925 7 6 0 -1.631671 -0.048699 -0.339594 8 6 0 -1.660523 -0.996073 0.573101 9 1 0 -2.440371 0.015875 -1.048171 10 1 0 -2.472158 -1.697148 0.620881 11 1 0 -0.879150 -1.125323 1.295472 12 6 0 1.631617 -0.048805 0.339681 13 6 0 1.660497 -0.996043 -0.573155 14 1 0 2.440337 0.015732 1.048237 15 1 0 2.472128 -1.697117 -0.621010 16 1 0 0.879173 -1.125122 -1.295605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966210 2.1657663 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 223.7686968378 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000076 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716166 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000006482 -0.000008749 -0.000001664 2 1 -0.000001109 0.000001196 -0.000001493 3 1 -0.000001030 0.000000263 0.000002075 4 6 -0.000003675 0.000003434 -0.000011419 5 1 0.000001551 0.000000054 0.000001120 6 1 -0.000002145 0.000000994 0.000001056 7 6 0.000011338 0.000012558 0.000008494 8 6 -0.000003646 -0.000008080 -0.000011051 9 1 -0.000004250 -0.000002522 0.000000177 10 1 0.000000218 0.000000959 0.000001787 11 1 0.000000947 0.000000892 0.000002755 12 6 0.000001672 -0.000004066 0.000016122 13 6 0.000007851 0.000004420 0.000008077 14 1 -0.000001052 -0.000001362 -0.000005797 15 1 -0.000001211 -0.000000261 -0.000004991 16 1 0.000001022 0.000000270 -0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016122 RMS 0.000005424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009850 RMS 0.000003094 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -5.75D-08 DEPred=-5.61D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.69D-03 DXMaxT set to 1.25D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00172 0.00247 0.00820 0.01473 0.01939 Eigenvalues --- 0.02800 0.02835 0.02929 0.03556 0.04519 Eigenvalues --- 0.05146 0.05257 0.05413 0.09931 0.10061 Eigenvalues --- 0.13173 0.14227 0.14848 0.15842 0.15991 Eigenvalues --- 0.16065 0.16097 0.16325 0.20780 0.22066 Eigenvalues --- 0.24154 0.25482 0.28051 0.31364 0.35321 Eigenvalues --- 0.36523 0.37160 0.37210 0.37230 0.37232 Eigenvalues --- 0.37268 0.37369 0.37419 0.37637 0.39910 Eigenvalues --- 0.54225 0.62843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.92234995D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77722 0.31796 -0.12965 -0.01752 0.05199 Iteration 1 RMS(Cart)= 0.00005845 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R2 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R3 2.90890 0.00000 0.00002 -0.00003 -0.00001 2.90888 R4 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R5 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R6 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05322 R7 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R8 2.48653 0.00001 0.00002 -0.00001 0.00001 2.48653 R9 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R10 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R11 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R12 2.48653 0.00001 0.00003 -0.00002 0.00001 2.48653 R13 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R14 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 R15 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 A1 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A2 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90940 A3 1.90542 0.00000 -0.00001 0.00000 -0.00001 1.90541 A4 1.88477 0.00000 0.00001 0.00000 0.00000 1.88477 A5 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A6 2.03176 0.00000 0.00001 0.00000 0.00000 2.03177 A7 1.88479 0.00000 -0.00001 0.00000 -0.00001 1.88478 A8 1.90941 0.00000 0.00000 0.00000 -0.00001 1.90940 A9 2.03174 0.00001 0.00003 0.00000 0.00003 2.03177 A10 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A11 1.87326 0.00000 -0.00003 0.00000 -0.00003 1.87323 A12 1.90540 0.00000 0.00001 0.00000 0.00001 1.90541 A13 2.21856 0.00000 -0.00001 -0.00001 -0.00002 2.21854 A14 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A15 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A16 2.11487 0.00000 0.00000 -0.00001 0.00000 2.11487 A17 2.13917 0.00000 0.00001 -0.00002 -0.00002 2.13915 A18 2.02902 0.00000 -0.00001 0.00003 0.00002 2.02904 A19 2.21852 0.00001 0.00004 -0.00002 0.00001 2.21853 A20 1.98961 0.00000 -0.00002 0.00000 -0.00001 1.98960 A21 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07488 A22 2.11487 0.00000 -0.00001 0.00000 -0.00001 2.11487 A23 2.13915 0.00000 0.00001 -0.00001 0.00000 2.13915 A24 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 D1 1.25990 0.00000 -0.00002 0.00002 -0.00001 1.25990 D2 -3.01676 0.00000 -0.00004 0.00002 -0.00001 -3.01677 D3 -0.84719 0.00000 0.00000 0.00002 0.00002 -0.84717 D4 -0.74662 0.00000 -0.00002 0.00001 0.00000 -0.74662 D5 1.25991 0.00000 -0.00003 0.00002 -0.00001 1.25990 D6 -2.85371 0.00000 0.00001 0.00002 0.00002 -2.85368 D7 -2.85367 0.00000 -0.00003 0.00000 -0.00003 -2.85369 D8 -0.84714 0.00000 -0.00005 0.00001 -0.00003 -0.84717 D9 1.32243 0.00000 -0.00001 0.00001 0.00000 1.32243 D10 2.14376 0.00000 0.00003 0.00011 0.00014 2.14390 D11 -1.01817 0.00000 -0.00010 0.00004 -0.00006 -1.01823 D12 -2.14108 0.00000 0.00001 0.00013 0.00014 -2.14094 D13 0.98017 0.00000 -0.00012 0.00006 -0.00006 0.98011 D14 -0.02789 0.00000 0.00003 0.00013 0.00015 -0.02774 D15 3.09335 0.00000 -0.00010 0.00006 -0.00004 3.09331 D16 -0.02757 0.00000 -0.00016 0.00000 -0.00015 -0.02773 D17 3.09336 0.00000 -0.00008 0.00016 0.00008 3.09344 D18 -2.14079 0.00000 -0.00015 0.00001 -0.00014 -2.14093 D19 0.98014 0.00000 -0.00007 0.00017 0.00010 0.98024 D20 2.14405 0.00000 -0.00013 0.00000 -0.00013 2.14392 D21 -1.01820 0.00000 -0.00005 0.00016 0.00010 -1.01810 D22 3.11869 0.00000 -0.00006 -0.00001 -0.00007 3.11862 D23 -0.04061 0.00000 -0.00007 -0.00008 -0.00015 -0.04077 D24 -0.00167 0.00000 0.00007 0.00006 0.00013 -0.00154 D25 3.12221 0.00000 0.00006 -0.00001 0.00005 3.12226 D26 3.11848 0.00001 0.00010 0.00012 0.00022 3.11870 D27 -0.04075 0.00000 0.00005 -0.00005 0.00000 -0.04075 D28 -0.00156 0.00000 0.00003 -0.00005 -0.00003 -0.00159 D29 3.12239 -0.00001 -0.00003 -0.00022 -0.00025 3.12215 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.666798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9893 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.3281 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.4114 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9904 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4009 -DE/DX = 0.0 ! ! A9 A(1,4,12) 116.4101 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0245 -DE/DX = 0.0 ! ! A11 A(5,4,12) 107.33 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.1711 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.1139 -DE/DX = 0.0 ! ! A14 A(1,7,9) 113.9952 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.881 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1733 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5654 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2541 -DE/DX = 0.0 ! ! A19 A(4,12,13) 127.1117 -DE/DX = 0.0 ! ! A20 A(4,12,14) 113.9964 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8817 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1734 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5642 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2552 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.1871 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -172.8474 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -48.5403 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -42.7781 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.1875 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -163.5054 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -163.503 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -48.5374 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 75.7697 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 122.8286 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -58.3371 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -122.6747 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 56.1595 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -1.5982 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 177.2361 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -1.5798 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 177.2366 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -122.6584 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 56.158 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 122.8448 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -58.3387 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 178.6879 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -2.3269 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0959 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 178.8894 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 178.6757 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -2.3349 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0894 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.9 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807940 7.186614 -0.631300 2 1 0 2.303646 7.798219 0.117523 3 1 0 0.757468 7.160872 -0.350533 4 6 0 2.354224 5.749214 -0.560840 5 1 0 1.967167 5.286733 0.344303 6 1 0 1.953923 5.170008 -1.388369 7 6 0 1.898566 7.876684 -1.976739 8 6 0 2.419260 7.392506 -3.083903 9 1 0 1.463254 8.861801 -1.993972 10 1 0 2.414359 7.960367 -3.994974 11 1 0 2.882816 6.427046 -3.129409 12 6 0 3.861588 5.601872 -0.533744 13 6 0 4.754755 6.566309 -0.592730 14 1 0 4.200570 4.584042 -0.437014 15 1 0 5.805993 6.353863 -0.544724 16 1 0 4.484019 7.597278 -0.706170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.141659 2.544054 2.336358 1.087652 0.000000 6 H 2.158973 3.049182 2.544042 1.086519 1.736650 7 C 1.514799 2.134521 2.111644 2.595867 3.478476 8 C 2.536014 3.229102 3.207261 3.011725 4.048613 9 H 2.186763 2.509158 2.468235 3.540606 4.301461 10 H 3.504388 4.117181 4.082454 4.084861 5.116407 11 H 2.823624 3.571852 3.574599 2.708581 3.769006 12 C 2.595842 2.770429 3.478450 1.514790 2.111661 13 C 3.011642 2.833726 4.048515 2.535983 3.207178 14 H 3.540595 3.773165 4.301452 2.186767 2.468263 15 H 4.084777 3.845930 5.116306 3.504364 4.082367 16 H 2.708440 2.339417 3.768834 2.823559 3.574444 6 7 8 9 10 6 H 0.000000 7 C 2.770440 0.000000 8 C 2.833879 1.315812 0.000000 9 H 3.773174 1.077148 2.064153 0.000000 10 H 3.846101 2.084782 1.073564 2.391902 0.000000 11 H 2.339702 2.097343 1.071946 3.038488 1.822012 12 C 2.134497 3.333236 3.433656 4.302489 4.431375 13 C 3.229141 3.433712 3.513272 4.250499 4.358453 14 H 2.509154 4.302496 4.250478 5.311896 5.220077 15 H 4.117243 4.431438 4.358460 5.220102 5.097868 16 H 3.571893 2.894301 3.155752 3.518874 3.902762 11 12 13 14 15 11 H 0.000000 12 C 2.894198 0.000000 13 C 3.155676 1.315813 0.000000 14 H 3.518825 1.077146 2.064158 0.000000 15 H 3.902681 2.084783 1.073564 2.391914 0.000000 16 H 3.131355 2.097330 1.071944 3.038483 1.822022 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 -0.574176 1.022012 -0.512508 2 1 0 -0.162344 0.958043 -1.515915 3 1 0 -1.075978 1.985259 -0.454756 4 6 0 0.574233 1.022016 0.512514 5 1 0 1.076100 1.985226 0.454710 6 1 0 0.162398 0.958131 1.515925 7 6 0 -1.631671 -0.048699 -0.339594 8 6 0 -1.660523 -0.996073 0.573101 9 1 0 -2.440371 0.015875 -1.048171 10 1 0 -2.472158 -1.697148 0.620881 11 1 0 -0.879150 -1.125323 1.295472 12 6 0 1.631617 -0.048805 0.339681 13 6 0 1.660497 -0.996043 -0.573155 14 1 0 2.440337 0.015732 1.048237 15 1 0 2.472128 -1.697117 -0.621010 16 1 0 0.879173 -1.125122 -1.295605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966210 2.1657663 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429629 0.382910 0.390267 0.257389 -0.041960 -0.042173 2 H 0.382910 0.509663 -0.028477 -0.042172 -0.001062 0.003378 3 H 0.390267 -0.028477 0.506699 -0.041962 -0.003292 -0.001063 4 C 0.257389 -0.042172 -0.041962 5.429631 0.390268 0.382909 5 H -0.041960 -0.001062 -0.003292 0.390268 0.506691 -0.028476 6 H -0.042173 0.003378 -0.001063 0.382909 -0.028476 0.509666 7 C 0.268258 -0.048610 -0.050670 -0.072131 0.003273 -0.002277 8 C -0.069813 0.000874 0.001057 -0.003162 -0.000034 0.002151 9 H -0.042424 -0.000360 -0.000823 0.002273 -0.000028 0.000023 10 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 11 H -0.002900 0.000042 0.000025 -0.001317 0.000093 0.000036 12 C -0.072134 -0.002278 0.003273 0.268253 -0.050667 -0.048613 13 C -0.003164 0.002151 -0.000034 -0.069820 0.001055 0.000876 14 H 0.002273 0.000023 -0.000028 -0.042422 -0.000822 -0.000361 15 H 0.000014 -0.000044 0.000000 0.002538 -0.000058 -0.000053 16 H -0.001318 0.000036 0.000093 -0.002900 0.000025 0.000042 7 8 9 10 11 12 1 C 0.268258 -0.069813 -0.042424 0.002537 -0.002900 -0.072134 2 H -0.048610 0.000874 -0.000360 -0.000053 0.000042 -0.002278 3 H -0.050670 0.001057 -0.000823 -0.000058 0.000025 0.003273 4 C -0.072131 -0.003162 0.002273 0.000014 -0.001317 0.268253 5 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050667 6 H -0.002277 0.002151 0.000023 -0.000044 0.000036 -0.048613 7 C 5.255884 0.548281 0.403814 -0.052361 -0.049624 0.003950 8 C 0.548281 5.202859 -0.044979 0.397006 0.396638 -0.001533 9 H 0.403814 -0.044979 0.465896 -0.002728 0.002265 -0.000068 10 H -0.052361 0.397006 -0.002728 0.468726 -0.021469 0.000007 11 H -0.049624 0.396638 0.002265 -0.021469 0.455052 0.001306 12 C 0.003950 -0.001533 -0.000068 0.000007 0.001306 5.255904 13 C -0.001533 -0.002601 0.000024 0.000034 0.001271 0.548277 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403814 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052360 16 H 0.001306 0.001270 0.000027 0.000010 0.000022 -0.049627 13 14 15 16 1 C -0.003164 0.002273 0.000014 -0.001318 2 H 0.002151 0.000023 -0.000044 0.000036 3 H -0.000034 -0.000028 0.000000 0.000093 4 C -0.069820 -0.042422 0.002538 -0.002900 5 H 0.001055 -0.000822 -0.000058 0.000025 6 H 0.000876 -0.000361 -0.000053 0.000042 7 C -0.001533 -0.000068 0.000007 0.001306 8 C -0.002601 0.000024 0.000034 0.001270 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001271 0.000027 0.000010 0.000022 12 C 0.548277 0.403814 -0.052360 -0.049627 13 C 5.202864 -0.044976 0.397006 0.396642 14 H -0.044976 0.465889 -0.002728 0.002265 15 H 0.397006 -0.002728 0.468722 -0.021468 16 H 0.396642 0.002265 -0.021468 0.455056 Mulliken charges: 1 1 C -0.457391 2 H 0.223979 3 H 0.224993 4 C -0.457389 5 H 0.224995 6 H 0.223979 7 C -0.207498 8 C -0.428072 9 H 0.217088 10 H 0.208378 11 H 0.218523 12 C -0.207503 13 C -0.428069 14 H 0.217090 15 H 0.208379 16 H 0.218520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 4 C -0.008415 7 C 0.009589 8 C -0.001171 12 C 0.009586 13 C -0.001170 Electronic spatial extent (au): = 654.9622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4557 Z= -0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4500 ZZ= -38.4981 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 2.3617 ZZZ= -0.0008 XYY= -0.0001 XXY= -4.9994 XXZ= -0.0006 XZZ= 0.0008 YZZ= -0.5494 YYZ= 0.0001 XYZ= 3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6605 YYYY= -243.2238 ZZZZ= -130.5605 XXXY= 0.0001 XXXZ= 19.6738 YYYX= 0.0015 YYYZ= -0.0005 ZZZX= 5.0547 ZZZY= 0.0005 XXYY= -117.4512 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= 0.0004 YYXZ= -4.3247 ZZXY= -0.0006 N-N= 2.237686968378D+02 E-N=-9.857953103699D+02 KE= 2.312701636770D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|AM6913|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.8079399851,7.1866142252,-0.6313001806|H,2.3036457 202,7.7982193828,0.1175229567|H,0.7574675721,7.1608721718,-0.350532825 2|C,2.3542244978,5.7492136464,-0.5608402353|H,1.9671672827,5.286732987 ,0.3443032402|H,1.9539233673,5.1700080363,-1.3883691531|C,1.8985661159 ,7.8766842379,-1.976739452|C,2.4192604151,7.3925062991,-3.0839031727|H ,1.4632536984,8.8618008751,-1.9939715193|H,2.4143594223,7.9603672327,- 3.9949737095|H,2.8828159145,6.4270455034,-3.1294091076|C,3.8615884363, 5.6018721886,-0.5337440279|C,4.7547551367,6.5663085212,-0.5927304419|H ,4.2005704253,4.5840416698,-0.4370140783|H,5.80599335,6.3538628978,-0. 544723731|H,4.4840185602,7.5972778949,-0.7061697726||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6877162|RMSD=5.489e-009|RMSF=5.424e-006|Dipo le=-0.1337272,-0.0454219,0.1104177|Quadrupole=-0.3802488,1.3707091,-0. 9904603,-0.6189312,-0.8036437,-0.2158844|PG=C01 [X(C6H10)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 10:55:02 2015.