Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4612. 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_ gauche3.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 -2.33913 1.94373 0.27537 H -2.16618 2.61118 -0.54285 H -3.39201 1.84372 0.43766 C -1.73676 0.56453 -0.05107 H -2.19817 0.1737 -0.93383 H -0.68388 0.66454 -0.21336 C -1.98568 -0.3961 1.12656 H -2.89736 -0.09306 1.59762 C -1.67505 2.50623 1.54588 H -1.31411 1.83947 2.3009 C -1.54781 3.84571 1.70766 H -1.90874 4.51247 0.95264 H -1.0864 4.23654 2.59042 C -1.51721 -1.46999 1.80764 H -0.60512 -1.93986 1.50395 H -2.05942 -1.84802 2.64907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 107.32 estimate D2E/DX2 ! ! A14 A(4,7,14) 145.36 estimate D2E/DX2 ! ! A15 A(8,7,14) 107.32 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0001 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 -2.339129 1.943729 0.275372 2 1 0 -2.166180 2.611184 -0.542853 3 1 0 -3.392012 1.843721 0.437659 4 6 0 -1.736763 0.564531 -0.051074 5 1 0 -2.198169 0.173702 -0.933829 6 1 0 -0.683881 0.664539 -0.213360 7 6 0 -1.985681 -0.396105 1.126559 8 1 0 -2.897364 -0.093064 1.597623 9 6 0 -1.675050 2.506230 1.545881 10 1 0 -1.314110 1.839471 2.300901 11 6 0 -1.547805 3.845708 1.707663 12 1 0 -1.908745 4.512467 0.952643 13 1 0 -1.086400 4.236536 2.590420 14 6 0 -1.517211 -1.469992 1.807638 15 1 0 -0.605124 -1.939855 1.503952 16 1 0 -2.059419 -1.848020 2.649069 --------------------------------------------------------------------- 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 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 2.491686 3.525511 2.311132 2.120761 2.639752 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 3.067328 2.790944 2.708485 3.744306 11 C 2.509019 2.640315 3.003658 3.727598 4.569911 12 H 2.691159 2.432624 3.096368 4.077159 4.739981 13 H 3.490808 3.691219 3.959267 4.569911 5.492084 14 C 3.831042 4.754152 4.046284 2.764470 3.268192 15 H 4.427009 5.228600 4.818628 3.157636 3.598291 16 H 4.482191 5.484912 4.505007 3.635282 4.116282 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.958569 1.070000 0.000000 9 C 2.732978 2.948875 2.872814 0.000000 10 H 2.845902 2.613022 2.595378 1.070000 0.000000 11 C 3.815302 4.303765 4.165014 1.355200 2.105120 12 H 4.203142 4.912254 4.754396 2.105120 3.052261 13 H 4.558768 4.940947 4.796944 2.105120 2.425200 14 C 3.055339 1.355200 1.960831 3.987953 3.352179 15 H 3.120614 2.105120 2.945128 4.573201 3.926970 16 H 4.049513 2.105120 2.210783 4.508243 3.778134 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.316728 6.055917 5.776055 0.000000 15 H 5.865398 6.605742 6.289662 1.070000 0.000000 16 H 5.793663 6.584554 6.162145 1.070000 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 0.773825 0.897578 0.300009 2 1 0 1.437148 1.642179 -0.087899 3 1 0 0.685182 1.016083 1.359726 4 6 0 -0.612450 1.055249 -0.351897 5 1 0 -1.000962 2.027904 -0.133036 6 1 0 -0.523806 0.936744 -1.411613 7 6 0 -1.567138 -0.016420 0.206400 8 1 0 -1.253349 -0.232859 1.206196 9 6 0 1.332992 -0.502318 -0.014987 10 1 0 0.664659 -1.325432 -0.158910 11 6 0 2.671531 -0.691718 -0.109899 12 1 0 3.339864 0.131397 0.034023 13 1 0 3.060044 -1.664373 -0.328759 14 6 0 -2.643899 -0.796268 -0.056263 15 1 0 -3.124034 -0.741498 -1.010921 16 1 0 -3.013922 -1.466766 0.691008 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6795158 1.7557837 1.5171941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7539026795 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= 8.78D-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=4722616. 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) = -231.665325898 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17891 -11.17604 -11.17524 -11.17059 -11.16548 Alpha occ. eigenvalues -- -11.15902 -1.09702 -1.03622 -0.98077 -0.86584 Alpha occ. eigenvalues -- -0.77370 -0.74831 -0.64792 -0.62084 -0.61442 Alpha occ. eigenvalues -- -0.60702 -0.54608 -0.53482 -0.49807 -0.47966 Alpha occ. eigenvalues -- -0.45769 -0.35911 -0.35030 Alpha virt. eigenvalues -- 0.17292 0.18650 0.27644 0.29544 0.30839 Alpha virt. eigenvalues -- 0.32320 0.32535 0.35725 0.36407 0.37494 Alpha virt. eigenvalues -- 0.39001 0.39860 0.43556 0.48217 0.51793 Alpha virt. eigenvalues -- 0.56111 0.58811 0.86969 0.90162 0.95142 Alpha virt. eigenvalues -- 0.96860 0.99944 1.00674 1.02499 1.03667 Alpha virt. eigenvalues -- 1.05733 1.09587 1.10329 1.10553 1.15371 Alpha virt. eigenvalues -- 1.19842 1.20509 1.29101 1.32289 1.34941 Alpha virt. eigenvalues -- 1.36004 1.37518 1.39370 1.41285 1.43812 Alpha virt. eigenvalues -- 1.44544 1.52101 1.56381 1.66022 1.71303 Alpha virt. eigenvalues -- 1.72214 1.77572 2.01633 2.05527 2.28715 Alpha virt. eigenvalues -- 2.53977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437123 0.395743 0.382425 0.265891 -0.043858 -0.043446 2 H 0.395743 0.472613 -0.021568 -0.038587 -0.001211 -0.001034 3 H 0.382425 -0.021568 0.498388 -0.046952 -0.001200 0.003318 4 C 0.265891 -0.038587 -0.046952 5.465312 0.389917 0.380551 5 H -0.043858 -0.001211 -0.001200 0.389917 0.475670 -0.019331 6 H -0.043446 -0.001034 0.003318 0.380551 -0.019331 0.492414 7 C -0.089310 0.004052 -0.001965 0.234475 -0.044686 -0.048625 8 H -0.005136 0.000200 0.003565 -0.065796 0.001297 0.003540 9 C 0.271597 -0.044078 -0.047484 -0.089220 0.003973 -0.000107 10 H -0.031236 0.001526 0.001052 -0.004520 0.000085 0.000402 11 C -0.084600 -0.000317 -0.001324 0.002744 -0.000048 0.000200 12 H -0.001352 0.001597 0.000271 0.000006 0.000000 0.000007 13 H 0.002616 0.000058 -0.000060 -0.000075 0.000000 -0.000003 14 C 0.000117 -0.000012 -0.000001 -0.020670 -0.001077 -0.000842 15 H -0.000041 0.000001 0.000002 -0.001171 0.000047 0.000778 16 H -0.000057 0.000000 -0.000003 0.001425 -0.000032 -0.000030 7 8 9 10 11 12 1 C -0.089310 -0.005136 0.271597 -0.031236 -0.084600 -0.001352 2 H 0.004052 0.000200 -0.044078 0.001526 -0.000317 0.001597 3 H -0.001965 0.003565 -0.047484 0.001052 -0.001324 0.000271 4 C 0.234475 -0.065796 -0.089220 -0.004520 0.002744 0.000006 5 H -0.044686 0.001297 0.003973 0.000085 -0.000048 0.000000 6 H -0.048625 0.003540 -0.000107 0.000402 0.000200 0.000007 7 C 5.298850 0.397642 -0.006911 0.005173 0.000095 -0.000004 8 H 0.397642 0.534922 -0.000756 0.000109 -0.000050 -0.000001 9 C -0.006911 -0.000756 5.311783 0.393781 0.537788 -0.054871 10 H 0.005173 0.000109 0.393781 0.424125 -0.036223 0.001855 11 C 0.000095 -0.000050 0.537788 -0.036223 5.212940 0.400410 12 H -0.000004 -0.000001 -0.054871 0.001855 0.400410 0.465767 13 H 0.000000 0.000001 -0.051023 -0.001152 0.394460 -0.018914 14 C 0.556861 -0.071192 -0.000369 0.001009 0.000012 0.000000 15 H -0.058240 0.004203 -0.000006 0.000014 0.000000 0.000000 16 H -0.054121 -0.005412 0.000000 0.000030 0.000000 0.000000 13 14 15 16 1 C 0.002616 0.000117 -0.000041 -0.000057 2 H 0.000058 -0.000012 0.000001 0.000000 3 H -0.000060 -0.000001 0.000002 -0.000003 4 C -0.000075 -0.020670 -0.001171 0.001425 5 H 0.000000 -0.001077 0.000047 -0.000032 6 H -0.000003 -0.000842 0.000778 -0.000030 7 C 0.000000 0.556861 -0.058240 -0.054121 8 H 0.000001 -0.071192 0.004203 -0.005412 9 C -0.051023 -0.000369 -0.000006 0.000000 10 H -0.001152 0.001009 0.000014 0.000030 11 C 0.394460 0.000012 0.000000 0.000000 12 H -0.018914 0.000000 0.000000 0.000000 13 H 0.463256 0.000000 0.000000 0.000000 14 C 0.000000 5.187758 0.389190 0.406681 15 H 0.000000 0.389190 0.483427 -0.020456 16 H 0.000000 0.406681 -0.020456 0.451593 Mulliken charges: 1 1 C -0.456476 2 H 0.231017 3 H 0.231536 4 C -0.473330 5 H 0.240453 6 H 0.232207 7 C -0.193286 8 H 0.202863 9 C -0.224096 10 H 0.243969 11 C -0.426089 12 H 0.205227 13 H 0.210836 14 C -0.447465 15 H 0.202252 16 H 0.220381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006078 4 C -0.000671 7 C 0.009577 9 C 0.019873 11 C -0.010026 14 C -0.024832 Electronic spatial extent (au): = 820.8961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1233 Y= 0.4350 Z= 0.0785 Tot= 0.4589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5546 YY= -37.4940 ZZ= -40.0202 XY= 1.7528 XZ= 0.1500 YZ= -0.1873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5317 YY= 1.5290 ZZ= -0.9973 XY= 1.7528 XZ= 0.1500 YZ= -0.1873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3928 YYY= 1.0918 ZZZ= 0.5787 XYY= 1.7292 XXY= -4.7395 XXZ= -2.2622 XZZ= -5.2294 YZZ= 0.9435 YYZ= 0.1199 XYZ= 2.9969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.8837 YYYY= -202.7326 ZZZZ= -76.1078 XXXY= 22.3485 XXXZ= 4.7617 YYYX= -4.1479 YYYZ= -0.3956 ZZZX= 3.0103 ZZZY= -0.5241 XXYY= -164.4270 XXZZ= -160.8964 YYZZ= -49.3774 XXYZ= -1.1263 YYXZ= -6.4764 ZZXY= 5.3851 N-N= 2.147539026795D+02 E-N=-9.674633552405D+02 KE= 2.311110240479D+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 0.020989683 -0.010982555 0.024453955 2 1 -0.000454546 0.006515338 -0.006395017 3 1 -0.011105815 -0.001148925 0.000155571 4 6 0.014609186 -0.019186914 0.017147677 5 1 -0.003346314 -0.006455856 -0.008905389 6 1 0.009853798 0.001627957 -0.006858623 7 6 -0.029482338 -0.020611088 0.039089066 8 1 -0.012288801 0.007019495 -0.000067080 9 6 -0.004856137 0.059056819 -0.012288729 10 1 -0.001348790 -0.004385625 -0.000922347 11 6 -0.001421428 -0.054422344 -0.000466067 12 1 0.001163200 0.005432017 0.000931119 13 1 -0.000145817 0.005594679 0.000057031 14 6 0.013594890 0.040291682 -0.050790186 15 1 0.003207162 -0.007271559 0.005160573 16 1 0.001032066 -0.001073122 -0.000301556 ------------------------------------------------------------------- Cartesian Forces: Max 0.059056819 RMS 0.018672361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055986748 RMS 0.012268705 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=-3.26705483D-02 EMin= 2.36824117D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.10324488 RMS(Int)= 0.00532956 Iteration 2 RMS(Cart)= 0.00912599 RMS(Int)= 0.00012573 Iteration 3 RMS(Cart)= 0.00003746 RMS(Int)= 0.00012116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00888 0.00000 0.01959 0.01959 2.04160 R2 2.02201 0.01106 0.00000 0.02440 0.02440 2.04640 R3 2.91018 0.00514 0.00000 0.01444 0.01444 2.92461 R4 2.91018 -0.00920 0.00000 -0.02586 -0.02586 2.88432 R5 2.02201 0.01115 0.00000 0.02459 0.02459 2.04660 R6 2.02201 0.01089 0.00000 0.02402 0.02402 2.04603 R7 2.91018 -0.01286 0.00000 -0.03615 -0.03615 2.87402 R8 2.02201 0.01243 0.00000 0.02742 0.02742 2.04942 R9 2.56096 -0.04223 0.00000 -0.06596 -0.06596 2.49499 R10 2.02201 0.00163 0.00000 0.00359 0.00359 2.02560 R11 2.56096 -0.04287 0.00000 -0.06695 -0.06695 2.49400 R12 2.02201 0.00234 0.00000 0.00515 0.00515 2.02716 R13 2.02201 0.00203 0.00000 0.00447 0.00447 2.02648 R14 2.02201 0.00446 0.00000 0.00984 0.00984 2.03185 R15 2.02201 -0.00038 0.00000 -0.00084 -0.00084 2.02117 A1 1.91063 0.00075 0.00000 -0.01250 -0.01269 1.89794 A2 1.91063 -0.00261 0.00000 -0.00888 -0.00873 1.90190 A3 1.91063 -0.00506 0.00000 -0.02166 -0.02163 1.88900 A4 1.91063 -0.00366 0.00000 -0.00880 -0.00924 1.90139 A5 1.91063 -0.00209 0.00000 0.00240 0.00211 1.91274 A6 1.91063 0.01267 0.00000 0.04943 0.04930 1.95993 A7 1.91063 0.00207 0.00000 0.00930 0.00939 1.92002 A8 1.91063 -0.00253 0.00000 -0.00636 -0.00674 1.90390 A9 1.91063 0.00312 0.00000 0.01507 0.01492 1.92555 A10 1.91063 -0.00140 0.00000 -0.01826 -0.01810 1.89253 A11 1.91063 -0.00440 0.00000 -0.02762 -0.02754 1.88310 A12 1.91063 0.00315 0.00000 0.02786 0.02779 1.93843 A13 1.87309 0.02149 0.00000 0.06880 0.06879 1.94188 A14 2.53701 -0.05599 0.00000 -0.19794 -0.19796 2.33905 A15 1.87309 0.03450 0.00000 0.12914 0.12912 2.00221 A16 2.09440 -0.01154 0.00000 -0.04562 -0.04562 2.04877 A17 2.09440 0.01430 0.00000 0.05056 0.05056 2.14496 A18 2.09440 -0.00276 0.00000 -0.00494 -0.00494 2.08945 A19 2.09440 0.00337 0.00000 0.01564 0.01564 2.11003 A20 2.09440 0.00358 0.00000 0.01659 0.01659 2.11098 A21 2.09440 -0.00695 0.00000 -0.03223 -0.03223 2.06217 A22 2.09440 0.01029 0.00000 0.04771 0.04771 2.14210 A23 2.09440 -0.00369 0.00000 -0.01711 -0.01711 2.07729 A24 2.09440 -0.00660 0.00000 -0.03060 -0.03060 2.06380 D1 -1.04720 0.00153 0.00000 0.02506 0.02506 -1.02213 D2 1.04720 -0.00047 0.00000 0.00450 0.00451 1.05170 D3 3.14159 0.00375 0.00000 0.04396 0.04391 -3.09768 D4 1.04720 -0.00139 0.00000 -0.00107 -0.00104 1.04616 D5 3.14159 -0.00339 0.00000 -0.02163 -0.02159 3.12000 D6 -1.04720 0.00083 0.00000 0.01783 0.01781 -1.02939 D7 3.14159 0.00157 0.00000 0.02676 0.02677 -3.11482 D8 -1.04720 -0.00043 0.00000 0.00619 0.00622 -1.04098 D9 1.04720 0.00378 0.00000 0.04566 0.04562 1.09282 D10 -2.61799 -0.00224 0.00000 -0.02624 -0.02612 -2.64411 D11 0.52360 -0.00221 0.00000 -0.02567 -0.02554 0.49806 D12 1.57080 0.00122 0.00000 0.00086 0.00097 1.57177 D13 -1.57080 0.00125 0.00000 0.00144 0.00154 -1.56925 D14 -0.52360 -0.00077 0.00000 -0.02011 -0.02034 -0.54394 D15 2.61799 -0.00074 0.00000 -0.01953 -0.01977 2.59823 D16 0.52360 0.00168 0.00000 0.02750 0.02722 0.55082 D17 -2.61799 0.00107 0.00000 0.01545 0.01530 -2.60270 D18 -1.57080 -0.00008 0.00000 0.02379 0.02371 -1.54708 D19 1.57080 -0.00068 0.00000 0.01174 0.01179 1.58259 D20 2.61799 0.00241 0.00000 0.04600 0.04617 2.66416 D21 -0.52360 0.00181 0.00000 0.03395 0.03425 -0.48935 D22 0.00000 0.00061 0.00000 0.01062 0.01072 0.01071 D23 -3.14159 0.00057 0.00000 0.01002 0.01011 -3.13148 D24 3.14159 0.00000 0.00000 -0.00142 -0.00151 3.14008 D25 0.00000 -0.00004 0.00000 -0.00203 -0.00212 -0.00212 D26 0.00000 -0.00041 0.00000 -0.00624 -0.00624 -0.00624 D27 3.14159 -0.00030 0.00000 -0.00455 -0.00455 3.13704 D28 3.14159 -0.00038 0.00000 -0.00566 -0.00565 3.13594 D29 0.00000 -0.00027 0.00000 -0.00397 -0.00396 -0.00396 Item Value Threshold Converged? Maximum Force 0.055987 0.000450 NO RMS Force 0.012269 0.000300 NO Maximum Displacement 0.265526 0.001800 NO RMS Displacement 0.102104 0.001200 NO Predicted change in Energy=-1.784166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316313 1.937145 0.310195 2 1 0 -2.101966 2.571201 -0.537873 3 1 0 -3.390273 1.869839 0.431739 4 6 0 -1.752128 0.522341 0.035946 5 1 0 -2.193530 0.115710 -0.865571 6 1 0 -0.681120 0.590012 -0.107671 7 6 0 -2.091399 -0.413700 1.185625 8 1 0 -3.036442 -0.145669 1.645203 9 6 0 -1.699747 2.575772 1.551826 10 1 0 -1.401213 1.921157 2.346385 11 6 0 -1.526451 3.878105 1.677082 12 1 0 -1.813568 4.550047 0.891716 13 1 0 -1.093495 4.293926 2.565684 14 6 0 -1.496182 -1.464342 1.719520 15 1 0 -0.554790 -1.842579 1.363442 16 1 0 -1.964427 -1.964183 2.541016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080367 0.000000 3 H 1.082910 1.758349 0.000000 4 C 1.547639 2.156266 2.157759 0.000000 5 H 2.171434 2.478953 2.488409 1.083013 0.000000 6 H 2.159452 2.475679 3.044410 1.082710 1.756917 7 C 2.518618 3.446766 2.733125 1.520868 2.120875 8 H 2.576615 3.608386 2.379069 2.164580 2.661354 9 C 1.526318 2.128061 2.147281 2.552883 3.484183 10 H 2.232428 3.038512 2.761316 2.723592 3.768828 11 C 2.501917 2.635383 3.009625 3.742380 4.589738 12 H 2.723633 2.458196 3.143420 4.118074 4.784953 13 H 3.483810 3.690103 3.962967 4.588924 5.517343 14 C 3.772125 4.663519 4.045087 2.616647 3.108947 15 H 4.301000 5.048783 4.763411 2.964576 3.389522 16 H 4.507853 5.483446 4.602370 3.535993 3.997909 6 7 8 9 10 6 H 0.000000 7 C 2.160772 0.000000 8 H 3.026769 1.084509 0.000000 9 C 2.781146 3.037176 3.033433 0.000000 10 H 2.883205 2.697272 2.727159 1.071899 0.000000 11 C 3.835555 4.356638 4.297889 1.319770 2.072028 12 H 4.238289 4.980197 4.910490 2.084817 3.032682 13 H 4.586486 5.006208 4.932781 2.085066 2.402668 14 C 2.867634 1.320294 2.028995 4.048714 3.444355 15 H 2.845634 2.105821 3.019518 4.568177 3.980995 16 H 3.896964 2.063299 2.293183 4.654003 3.930770 11 12 13 14 15 11 C 0.000000 12 H 1.072726 0.000000 13 H 1.072367 1.840182 0.000000 14 C 5.342702 6.079381 5.834021 0.000000 15 H 5.811087 6.532436 6.276328 1.075209 0.000000 16 H 5.922038 6.721468 6.318469 1.069555 1.840800 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 0.749228 0.877891 0.265615 2 1 0 1.371156 1.640823 -0.179732 3 1 0 0.684546 1.059840 1.331168 4 6 0 -0.669759 0.965164 -0.345979 5 1 0 -1.088608 1.948562 -0.171589 6 1 0 -0.605017 0.805238 -1.414854 7 6 0 -1.589308 -0.056530 0.304874 8 1 0 -1.314060 -0.230694 1.339313 9 6 0 1.404669 -0.477881 0.016767 10 1 0 0.760999 -1.332757 -0.045240 11 6 0 2.708482 -0.629273 -0.120873 12 1 0 3.369595 0.213820 -0.067349 13 1 0 3.136346 -1.597792 -0.290797 14 6 0 -2.632870 -0.749097 -0.112864 15 1 0 -3.016860 -0.674755 -1.114413 16 1 0 -3.120751 -1.413922 0.568259 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2836879 1.7131200 1.5136884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4316938501 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= 9.56D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005311 0.000829 -0.007061 Ang= 1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722643. 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) = -231.685125278 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0019 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 0.007990584 -0.002067570 0.005769904 2 1 -0.003038847 0.001459399 -0.002800890 3 1 -0.002281322 0.000002278 -0.000528448 4 6 0.007652956 -0.007972560 0.008978485 5 1 -0.000731143 0.001841283 -0.003109939 6 1 0.001320732 -0.001834064 -0.001448695 7 6 -0.019077869 0.002968579 0.011666399 8 1 0.001065246 -0.000606655 -0.002530743 9 6 -0.001960036 0.006093251 -0.006938957 10 1 -0.000882781 -0.003036768 0.000858953 11 6 0.000347401 -0.009259638 0.000745029 12 1 0.000977750 0.003431120 0.000769005 13 1 -0.000363109 0.002912237 -0.000593893 14 6 0.007239617 0.010977968 -0.014116077 15 1 -0.000216254 -0.000777174 0.001774892 16 1 0.001957075 -0.004131686 0.001504975 ------------------------------------------------------------------- Cartesian Forces: Max 0.019077869 RMS 0.005541817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026455425 RMS 0.004423611 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= -1.98D-02 DEPred=-1.78D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6513D-01 Trust test= 1.11D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01241 0.01246 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.04052 Eigenvalues --- 0.04251 0.05333 0.05358 0.08836 0.09118 Eigenvalues --- 0.12504 0.12713 0.14196 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16429 0.17468 0.21961 Eigenvalues --- 0.22001 0.23010 0.28374 0.28519 0.28678 Eigenvalues --- 0.37064 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38217 Eigenvalues --- 0.53894 0.58865 RFO step: Lambda=-4.76768036D-03 EMin= 2.36085642D-03 Quartic linear search produced a step of 0.44498. Iteration 1 RMS(Cart)= 0.12728579 RMS(Int)= 0.00973137 Iteration 2 RMS(Cart)= 0.01530836 RMS(Int)= 0.00014577 Iteration 3 RMS(Cart)= 0.00014719 RMS(Int)= 0.00010540 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 0.00245 0.00872 0.00118 0.00989 2.05149 R2 2.04640 0.00220 0.01086 -0.00177 0.00908 2.05548 R3 2.92461 -0.00120 0.00642 -0.01223 -0.00580 2.91881 R4 2.88432 -0.00490 -0.01151 -0.01295 -0.02445 2.85987 R5 2.04660 0.00220 0.01094 -0.00189 0.00906 2.05566 R6 2.04603 0.00138 0.01069 -0.00474 0.00595 2.05198 R7 2.87402 -0.00446 -0.01609 -0.00628 -0.02236 2.85166 R8 2.04942 -0.00215 0.01220 -0.01961 -0.00741 2.04202 R9 2.49499 -0.00516 -0.02935 0.01247 -0.01688 2.47811 R10 2.02560 0.00225 0.00160 0.00705 0.00865 2.03425 R11 2.49400 -0.00266 -0.02979 0.01945 -0.01034 2.48366 R12 2.02716 0.00132 0.00229 0.00290 0.00519 2.03235 R13 2.02648 0.00049 0.00199 0.00000 0.00199 2.02847 R14 2.03185 -0.00050 0.00438 -0.00602 -0.00164 2.03021 R15 2.02117 0.00223 -0.00037 0.00884 0.00847 2.02963 A1 1.89794 -0.00147 -0.00565 -0.01439 -0.02007 1.87787 A2 1.90190 0.00061 -0.00389 0.01469 0.01080 1.91271 A3 1.88900 0.00133 -0.00963 0.03349 0.02383 1.91283 A4 1.90139 0.00044 -0.00411 -0.00103 -0.00537 1.89602 A5 1.91274 0.00062 0.00094 -0.00297 -0.00221 1.91053 A6 1.95993 -0.00155 0.02194 -0.02942 -0.00762 1.95231 A7 1.92002 -0.00270 0.00418 -0.02871 -0.02488 1.89514 A8 1.90390 -0.00005 -0.00300 0.00436 0.00114 1.90504 A9 1.92555 0.00399 0.00664 0.02283 0.02934 1.95490 A10 1.89253 -0.00012 -0.00805 -0.00575 -0.01383 1.87870 A11 1.88310 0.00049 -0.01225 0.03374 0.02171 1.90481 A12 1.93843 -0.00172 0.01237 -0.02727 -0.01494 1.92348 A13 1.94188 0.01213 0.03061 0.04429 0.07488 2.01675 A14 2.33905 -0.02646 -0.08809 -0.07733 -0.16544 2.17361 A15 2.00221 0.01433 0.05746 0.03302 0.09045 2.09266 A16 2.04877 -0.00464 -0.02030 -0.01287 -0.03318 2.01559 A17 2.14496 0.00481 0.02250 0.00728 0.02977 2.17473 A18 2.08945 -0.00017 -0.00220 0.00558 0.00337 2.09282 A19 2.11003 0.00260 0.00696 0.01472 0.02168 2.13171 A20 2.11098 0.00168 0.00738 0.00624 0.01362 2.12460 A21 2.06217 -0.00427 -0.01434 -0.02095 -0.03529 2.02687 A22 2.14210 -0.00042 0.02123 -0.02769 -0.00646 2.13564 A23 2.07729 0.00448 -0.00761 0.04766 0.04005 2.11734 A24 2.06380 -0.00406 -0.01362 -0.01997 -0.03359 2.03021 D1 -1.02213 0.00213 0.01115 0.03180 0.04280 -0.97934 D2 1.05170 0.00034 0.00201 0.01034 0.01238 1.06409 D3 -3.09768 0.00073 0.01954 -0.00608 0.01359 -3.08409 D4 1.04616 0.00096 -0.00046 0.02234 0.02171 1.06787 D5 3.12000 -0.00082 -0.00961 0.00088 -0.00870 3.11130 D6 -1.02939 -0.00043 0.00793 -0.01553 -0.00749 -1.03688 D7 -3.11482 0.00103 0.01191 -0.00140 0.01037 -3.10445 D8 -1.04098 -0.00076 0.00277 -0.02285 -0.02005 -1.06103 D9 1.09282 -0.00037 0.02030 -0.03927 -0.01884 1.07398 D10 -2.64411 -0.00112 -0.01162 -0.07780 -0.08937 -2.73348 D11 0.49806 -0.00100 -0.01137 -0.06819 -0.07958 0.41847 D12 1.57177 -0.00049 0.00043 -0.07833 -0.07779 1.49398 D13 -1.56925 -0.00036 0.00069 -0.06871 -0.06800 -1.63725 D14 -0.54394 -0.00044 -0.00905 -0.05540 -0.06450 -0.60844 D15 2.59823 -0.00031 -0.00880 -0.04579 -0.05471 2.54352 D16 0.55082 0.00050 0.01211 0.10877 0.12097 0.67179 D17 -2.60270 0.00022 0.00681 0.10670 0.11372 -2.48897 D18 -1.54708 0.00113 0.01055 0.10950 0.11974 -1.42734 D19 1.58259 0.00085 0.00525 0.10743 0.11249 1.69508 D20 2.66416 0.00197 0.02054 0.11151 0.13209 2.79625 D21 -0.48935 0.00169 0.01524 0.10944 0.12484 -0.36451 D22 0.01071 0.00064 0.00477 0.01763 0.02249 0.03321 D23 -3.13148 0.00066 0.00450 0.01915 0.02374 -3.10774 D24 3.14008 0.00033 -0.00067 0.01553 0.01477 -3.12834 D25 -0.00212 0.00034 -0.00094 0.01705 0.01602 0.01390 D26 -0.00624 -0.00032 -0.00278 -0.00962 -0.01245 -0.01870 D27 3.13704 -0.00035 -0.00202 -0.01311 -0.01519 3.12186 D28 3.13594 -0.00019 -0.00252 0.00021 -0.00225 3.13369 D29 -0.00396 -0.00022 -0.00176 -0.00327 -0.00498 -0.00894 Item Value Threshold Converged? Maximum Force 0.026455 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.549597 0.001800 NO RMS Displacement 0.131195 0.001200 NO Predicted change in Energy=-5.568791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328601 1.937471 0.296881 2 1 0 -2.076927 2.544852 -0.566995 3 1 0 -3.413148 1.911040 0.375508 4 6 0 -1.813916 0.496726 0.084645 5 1 0 -2.232963 0.111959 -0.842542 6 1 0 -0.733873 0.516930 -0.025777 7 6 0 -2.204748 -0.416458 1.220659 8 1 0 -3.193574 -0.258307 1.626720 9 6 0 -1.747599 2.565191 1.545366 10 1 0 -1.587114 1.892530 2.370335 11 6 0 -1.452117 3.839583 1.671835 12 1 0 -1.591222 4.541535 0.868995 13 1 0 -1.057672 4.239570 2.586526 14 6 0 -1.443340 -1.367620 1.705645 15 1 0 -0.450037 -1.551745 1.340052 16 1 0 -1.786192 -2.008474 2.496411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085602 0.000000 3 H 1.087715 1.753715 0.000000 4 C 1.544568 2.165324 2.154630 0.000000 5 H 2.154049 2.453414 2.472484 1.087806 0.000000 6 H 2.159908 2.491822 3.046816 1.085860 1.754530 7 C 2.531736 3.461416 2.755315 1.509034 2.129981 8 H 2.708891 3.730547 2.513923 2.202618 2.675281 9 C 1.513377 2.137975 2.137881 2.533110 3.457749 10 H 2.202506 3.048499 2.704455 2.687765 3.729628 11 C 2.505345 2.660653 3.040623 3.718166 4.563660 12 H 2.766260 2.506934 3.237661 4.126170 4.791903 13 H 3.486745 3.722317 3.982326 4.565106 5.493358 14 C 3.700261 4.568781 4.049570 2.498150 3.050560 15 H 4.097784 4.802677 4.658460 2.762688 3.272683 16 H 4.550013 5.495612 4.744239 3.477558 3.980509 6 7 8 9 10 6 H 0.000000 7 C 2.142029 0.000000 8 H 3.062982 1.080589 0.000000 9 C 2.773356 3.033917 3.173263 0.000000 10 H 2.891651 2.652292 2.785637 1.076477 0.000000 11 C 3.799708 4.345561 4.452797 1.314298 2.072955 12 H 4.211070 5.008172 5.116655 2.094724 3.044876 13 H 4.559278 4.985978 5.070917 2.088913 2.415708 14 C 2.655691 1.311359 2.073674 3.947818 3.330324 15 H 2.495088 2.093357 3.046663 4.321456 3.770604 16 H 3.721084 2.082606 2.408354 4.671657 3.908114 11 12 13 14 15 11 C 0.000000 12 H 1.075472 0.000000 13 H 1.073422 1.823670 0.000000 14 C 5.207320 5.969922 5.689048 0.000000 15 H 5.493693 6.217094 5.955018 1.074342 0.000000 16 H 5.915344 6.751971 6.291018 1.074035 1.825124 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 0.740518 0.912829 0.216070 2 1 0 1.338541 1.652492 -0.307189 3 1 0 0.702181 1.202470 1.263811 4 6 0 -0.696811 0.914799 -0.349414 5 1 0 -1.099721 1.922009 -0.268699 6 1 0 -0.665206 0.656507 -1.403634 7 6 0 -1.598388 -0.039762 0.394328 8 1 0 -1.446371 -0.087418 1.463110 9 6 0 1.392851 -0.447120 0.092332 10 1 0 0.733957 -1.289666 0.213895 11 6 0 2.672368 -0.643239 -0.135155 12 1 0 3.361120 0.171798 -0.269230 13 1 0 3.090023 -1.630154 -0.196796 14 6 0 -2.533347 -0.768736 -0.166127 15 1 0 -2.710704 -0.761148 -1.225702 16 1 0 -3.166970 -1.409515 0.418232 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1307134 1.7638331 1.5595291 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 216.6812973158 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= 9.00D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.022642 0.002758 -0.003098 Ang= 2.64 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=4722769. 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) = -231.690167467 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.001153423 0.001233347 0.000442990 2 1 -0.001433991 -0.000375551 0.000566410 3 1 0.000117881 -0.000166396 0.000171213 4 6 0.001251040 0.002441947 -0.002486183 5 1 -0.000042507 0.000205190 0.000533688 6 1 -0.001004984 -0.001333261 -0.000130940 7 6 -0.004516420 0.003111546 -0.002637318 8 1 0.001712413 -0.001697208 -0.001760665 9 6 -0.001005843 -0.001571858 -0.000287087 10 1 -0.000686266 0.000917070 -0.000041910 11 6 0.001461077 0.002563709 0.000260467 12 1 0.000017092 -0.000408199 0.000121820 13 1 0.000236226 -0.000024332 0.000016365 14 6 0.001841624 -0.005054092 0.005665364 15 1 -0.000085994 0.000306446 -0.000466811 16 1 0.000985229 -0.000148358 0.000032595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005665364 RMS 0.001736043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007077268 RMS 0.001281197 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 2 3 DE= -5.04D-03 DEPred=-5.57D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 8.4853D-01 1.2684D+00 Trust test= 9.05D-01 RLast= 4.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00240 0.01263 0.01265 Eigenvalues --- 0.02681 0.02681 0.02682 0.02696 0.04028 Eigenvalues --- 0.04099 0.05300 0.05348 0.09070 0.09115 Eigenvalues --- 0.12683 0.12866 0.14657 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.16306 0.18865 0.21996 Eigenvalues --- 0.22356 0.22993 0.28454 0.28648 0.28962 Eigenvalues --- 0.37057 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37321 0.38231 Eigenvalues --- 0.54225 0.60131 RFO step: Lambda=-2.17238646D-03 EMin= 2.26380485D-03 Quartic linear search produced a step of 0.02232. Iteration 1 RMS(Cart)= 0.13539015 RMS(Int)= 0.01051474 Iteration 2 RMS(Cart)= 0.01397877 RMS(Int)= 0.00006579 Iteration 3 RMS(Cart)= 0.00009689 RMS(Int)= 0.00001771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05149 -0.00099 0.00022 -0.00234 -0.00212 2.04937 R2 2.05548 -0.00010 0.00020 -0.00001 0.00019 2.05567 R3 2.91881 0.00224 -0.00013 0.00759 0.00746 2.92627 R4 2.85987 0.00068 -0.00055 0.00178 0.00123 2.86110 R5 2.05566 -0.00051 0.00020 -0.00108 -0.00088 2.05478 R6 2.05198 -0.00101 0.00013 -0.00243 -0.00230 2.04968 R7 2.85166 0.00275 -0.00050 0.00878 0.00828 2.85994 R8 2.04202 -0.00248 -0.00017 -0.00644 -0.00661 2.03541 R9 2.47811 0.00708 -0.00038 0.01226 0.01188 2.48999 R10 2.03425 -0.00071 0.00019 -0.00169 -0.00150 2.03275 R11 2.48366 0.00249 -0.00023 0.00410 0.00387 2.48753 R12 2.03235 -0.00036 0.00012 -0.00083 -0.00072 2.03163 R13 2.02847 0.00009 0.00004 0.00029 0.00033 2.02881 R14 2.03021 0.00003 -0.00004 0.00009 0.00005 2.03026 R15 2.02963 -0.00020 0.00019 -0.00040 -0.00021 2.02942 A1 1.87787 -0.00006 -0.00045 -0.00719 -0.00764 1.87023 A2 1.91271 -0.00065 0.00024 -0.00517 -0.00491 1.90779 A3 1.91283 -0.00062 0.00053 -0.00450 -0.00395 1.90888 A4 1.89602 -0.00020 -0.00012 0.00304 0.00287 1.89889 A5 1.91053 -0.00035 -0.00005 0.00313 0.00302 1.91355 A6 1.95231 0.00182 -0.00017 0.01009 0.00989 1.96220 A7 1.89514 -0.00003 -0.00056 0.00122 0.00069 1.89583 A8 1.90504 -0.00018 0.00003 0.00343 0.00344 1.90848 A9 1.95490 0.00189 0.00065 0.01014 0.01078 1.96568 A10 1.87870 0.00006 -0.00031 -0.00451 -0.00485 1.87385 A11 1.90481 -0.00110 0.00048 -0.00872 -0.00825 1.89656 A12 1.92348 -0.00070 -0.00033 -0.00210 -0.00249 1.92099 A13 2.01675 -0.00069 0.00167 -0.00086 0.00081 2.01756 A14 2.17361 0.00213 -0.00369 0.00547 0.00177 2.17538 A15 2.09266 -0.00144 0.00202 -0.00456 -0.00254 2.09012 A16 2.01559 0.00026 -0.00074 0.00101 0.00025 2.01583 A17 2.17473 0.00036 0.00066 0.00240 0.00304 2.17776 A18 2.09282 -0.00061 0.00008 -0.00329 -0.00324 2.08958 A19 2.13171 -0.00029 0.00048 -0.00127 -0.00079 2.13092 A20 2.12460 0.00012 0.00030 0.00110 0.00140 2.12599 A21 2.02687 0.00016 -0.00079 0.00017 -0.00062 2.02625 A22 2.13564 -0.00137 -0.00014 -0.00787 -0.00802 2.12762 A23 2.11734 0.00163 0.00089 0.01023 0.01112 2.12846 A24 2.03021 -0.00026 -0.00075 -0.00236 -0.00311 2.02710 D1 -0.97934 0.00050 0.00096 0.08662 0.08758 -0.89176 D2 1.06409 0.00045 0.00028 0.08382 0.08408 1.14816 D3 -3.08409 0.00070 0.00030 0.09031 0.09062 -2.99347 D4 1.06787 -0.00006 0.00048 0.07682 0.07730 1.14517 D5 3.11130 -0.00011 -0.00019 0.07402 0.07380 -3.09809 D6 -1.03688 0.00014 -0.00017 0.08051 0.08034 -0.95654 D7 -3.10445 0.00052 0.00023 0.08917 0.08942 -3.01503 D8 -1.06103 0.00047 -0.00045 0.08637 0.08592 -0.97511 D9 1.07398 0.00072 -0.00042 0.09286 0.09247 1.16645 D10 -2.73348 -0.00071 -0.00199 -0.12961 -0.13160 -2.86508 D11 0.41847 -0.00093 -0.00178 -0.14364 -0.14542 0.27306 D12 1.49398 -0.00007 -0.00174 -0.12009 -0.12181 1.37217 D13 -1.63725 -0.00028 -0.00152 -0.13411 -0.13562 -1.77287 D14 -0.60844 -0.00075 -0.00144 -0.13254 -0.13399 -0.74243 D15 2.54352 -0.00097 -0.00122 -0.14657 -0.14781 2.39571 D16 0.67179 0.00084 0.00270 0.19516 0.19785 0.86964 D17 -2.48897 0.00089 0.00254 0.19814 0.20068 -2.28830 D18 -1.42734 0.00041 0.00267 0.19300 0.19570 -1.23165 D19 1.69508 0.00047 0.00251 0.19599 0.19852 1.89360 D20 2.79625 0.00141 0.00295 0.20498 0.20791 3.00416 D21 -0.36451 0.00147 0.00279 0.20796 0.21073 -0.15378 D22 0.03321 -0.00017 0.00050 -0.00557 -0.00507 0.02814 D23 -3.10774 -0.00029 0.00053 -0.00965 -0.00911 -3.11685 D24 -3.12834 -0.00009 0.00033 -0.00243 -0.00210 -3.13044 D25 0.01390 -0.00022 0.00036 -0.00650 -0.00614 0.00776 D26 -0.01870 0.00007 -0.00028 0.00548 0.00519 -0.01350 D27 3.12186 0.00030 -0.00034 0.01337 0.01302 3.13488 D28 3.13369 -0.00016 -0.00005 -0.00915 -0.00919 3.12450 D29 -0.00894 0.00008 -0.00011 -0.00125 -0.00136 -0.01030 Item Value Threshold Converged? Maximum Force 0.007077 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.447828 0.001800 NO RMS Displacement 0.135597 0.001200 NO Predicted change in Energy=-1.566535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386713 1.934322 0.342988 2 1 0 -2.196163 2.561794 -0.520762 3 1 0 -3.465941 1.879268 0.467797 4 6 0 -1.842523 0.510248 0.071386 5 1 0 -2.228873 0.167531 -0.885479 6 1 0 -0.761663 0.548215 -0.010788 7 6 0 -2.247450 -0.481474 1.140476 8 1 0 -3.295213 -0.495116 1.389740 9 6 0 -1.764167 2.566275 1.569918 10 1 0 -1.657611 1.917623 2.421384 11 6 0 -1.358679 3.816246 1.646855 12 1 0 -1.432670 4.492984 0.814764 13 1 0 -0.928354 4.217328 2.544947 14 6 0 -1.420417 -1.309612 1.745781 15 1 0 -0.367722 -1.318546 1.531251 16 1 0 -1.758886 -2.012303 2.484007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084478 0.000000 3 H 1.087815 1.747978 0.000000 4 C 1.548515 2.164380 2.160289 0.000000 5 H 2.157682 2.422103 2.508334 1.087342 0.000000 6 H 2.165003 2.524354 3.051862 1.084643 1.750059 7 C 2.547833 3.467538 2.740497 1.513417 2.127450 8 H 2.797003 3.768636 2.552807 2.204342 2.598615 9 C 1.514030 2.134849 2.140720 2.545385 3.463942 10 H 2.202635 3.059610 2.662336 2.745430 3.784773 11 C 2.509694 2.640756 3.095580 3.694027 4.525823 12 H 2.771196 2.469018 3.329578 4.072196 4.715327 13 H 3.491068 3.707654 4.027459 4.549357 5.464433 14 C 3.663968 4.552667 3.998296 2.508717 3.123953 15 H 4.008671 4.755101 4.577763 2.765995 3.393065 16 H 4.533650 5.490192 4.703559 3.491561 4.040545 6 7 8 9 10 6 H 0.000000 7 C 2.143182 0.000000 8 H 3.077156 1.077092 0.000000 9 C 2.752492 3.115567 3.427634 0.000000 10 H 2.931461 2.782859 3.093112 1.075685 0.000000 11 C 3.712713 4.417774 4.733298 1.316346 2.072203 12 H 4.085706 5.051257 5.355447 2.095795 3.043733 13 H 4.474591 5.078513 5.398486 2.091708 2.415725 14 C 2.640267 1.317646 2.074857 3.895073 3.305714 15 H 2.453135 2.094462 3.044383 4.128364 3.595683 16 H 3.711430 2.094567 2.420658 4.668936 3.931730 11 12 13 14 15 11 C 0.000000 12 H 1.075093 0.000000 13 H 1.073599 1.823144 0.000000 14 C 5.127184 5.876825 5.606055 0.000000 15 H 5.230817 5.951584 5.655775 1.074369 0.000000 16 H 5.901947 6.723954 6.285046 1.073925 1.823288 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 0.727164 0.914826 0.219785 2 1 0 1.347033 1.638556 -0.297972 3 1 0 0.639627 1.247298 1.251841 4 6 0 -0.682829 0.897426 -0.420148 5 1 0 -1.052382 1.918628 -0.473894 6 1 0 -0.611659 0.525031 -1.436370 7 6 0 -1.670400 0.065890 0.369588 8 1 0 -1.713633 0.273243 1.425648 9 6 0 1.397465 -0.442078 0.177425 10 1 0 0.765722 -1.278405 0.419404 11 6 0 2.660775 -0.646137 -0.131082 12 1 0 3.321924 0.159830 -0.393997 13 1 0 3.089156 -1.630524 -0.140411 14 6 0 -2.462313 -0.850167 -0.149934 15 1 0 -2.440950 -1.091774 -1.196566 16 1 0 -3.164006 -1.400440 0.448516 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7932320 1.7800449 1.5678299 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 216.2276495017 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= 9.48D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999326 0.035945 0.006751 -0.003038 Ang= 4.21 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=4722810. 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) = -231.691735878 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0019 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 0.000521388 0.001775261 0.000672013 2 1 -0.000454515 0.000057298 -0.000151276 3 1 0.000254870 -0.000609037 0.000720402 4 6 0.000660846 -0.000784575 0.000283652 5 1 -0.000723368 0.000616800 0.000157273 6 1 -0.000265794 -0.000393753 0.000173877 7 6 0.002280034 0.000150553 -0.000407673 8 1 -0.000177504 -0.000446065 -0.000745070 9 6 -0.000174843 -0.001516533 -0.000495932 10 1 -0.001062983 0.000061235 0.000272662 11 6 0.000903989 -0.000111712 -0.000874024 12 1 -0.000366003 -0.000175930 0.000035651 13 1 -0.000129855 -0.000302099 0.000059516 14 6 -0.001040817 0.001232055 0.001010032 15 1 0.000005825 0.000001349 -0.000509933 16 1 -0.000231271 0.000445153 -0.000201167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280034 RMS 0.000697946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006852 RMS 0.000644840 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.57D-03 DEPred=-1.57D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.4270D+00 1.9499D+00 Trust test= 1.00D+00 RLast= 6.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00238 0.00307 0.01260 0.01275 Eigenvalues --- 0.02681 0.02681 0.02684 0.02700 0.03952 Eigenvalues --- 0.04116 0.05316 0.05493 0.09171 0.09297 Eigenvalues --- 0.12751 0.12943 0.14845 0.15988 0.16000 Eigenvalues --- 0.16000 0.16056 0.16332 0.18609 0.21994 Eigenvalues --- 0.22612 0.23972 0.28364 0.28653 0.31171 Eigenvalues --- 0.37065 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37387 0.38158 Eigenvalues --- 0.54693 0.62423 RFO step: Lambda=-1.20742894D-03 EMin= 1.39124468D-03 Quartic linear search produced a step of 0.66975. Iteration 1 RMS(Cart)= 0.15317009 RMS(Int)= 0.02254784 Iteration 2 RMS(Cart)= 0.04174373 RMS(Int)= 0.00073352 Iteration 3 RMS(Cart)= 0.00110582 RMS(Int)= 0.00002463 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00007 -0.00142 0.00100 -0.00042 2.04895 R2 2.05567 -0.00014 0.00013 -0.00025 -0.00012 2.05555 R3 2.92627 -0.00054 0.00500 -0.00406 0.00093 2.92720 R4 2.86110 -0.00201 0.00083 -0.01069 -0.00987 2.85123 R5 2.05478 -0.00008 -0.00059 0.00024 -0.00035 2.05443 R6 2.04968 -0.00029 -0.00154 -0.00027 -0.00181 2.04787 R7 2.85994 -0.00173 0.00555 -0.01106 -0.00552 2.85443 R8 2.03541 0.00001 -0.00443 0.00203 -0.00240 2.03301 R9 2.48999 -0.00171 0.00796 -0.00819 -0.00023 2.48976 R10 2.03275 0.00007 -0.00100 0.00060 -0.00041 2.03234 R11 2.48753 -0.00048 0.00259 -0.00318 -0.00059 2.48694 R12 2.03163 -0.00011 -0.00048 -0.00024 -0.00072 2.03091 R13 2.02881 -0.00012 0.00022 -0.00046 -0.00024 2.02857 R14 2.03026 0.00011 0.00003 0.00059 0.00063 2.03089 R15 2.02942 -0.00036 -0.00014 -0.00144 -0.00158 2.02785 A1 1.87023 -0.00008 -0.00511 0.00788 0.00277 1.87301 A2 1.90779 0.00035 -0.00329 0.00501 0.00175 1.90954 A3 1.90888 0.00094 -0.00265 0.01122 0.00859 1.91748 A4 1.89889 0.00051 0.00192 -0.00181 0.00003 1.89891 A5 1.91355 0.00020 0.00202 -0.00595 -0.00399 1.90956 A6 1.96220 -0.00183 0.00662 -0.01530 -0.00871 1.95350 A7 1.89583 0.00020 0.00046 0.00114 0.00162 1.89745 A8 1.90848 0.00054 0.00230 -0.00008 0.00217 1.91065 A9 1.96568 -0.00178 0.00722 -0.01658 -0.00938 1.95629 A10 1.87385 0.00002 -0.00325 0.00938 0.00611 1.87996 A11 1.89656 0.00082 -0.00552 0.00883 0.00330 1.89986 A12 1.92099 0.00028 -0.00167 -0.00136 -0.00308 1.91791 A13 2.01756 -0.00074 0.00054 -0.00500 -0.00452 2.01305 A14 2.17538 0.00106 0.00119 0.00469 0.00582 2.18120 A15 2.09012 -0.00032 -0.00170 0.00056 -0.00120 2.08893 A16 2.01583 0.00007 0.00016 -0.00068 -0.00054 2.01530 A17 2.17776 -0.00065 0.00203 -0.00430 -0.00229 2.17547 A18 2.08958 0.00057 -0.00217 0.00503 0.00284 2.09242 A19 2.13092 -0.00014 -0.00053 -0.00098 -0.00153 2.12939 A20 2.12599 -0.00024 0.00094 -0.00232 -0.00141 2.12459 A21 2.02625 0.00038 -0.00042 0.00339 0.00294 2.02920 A22 2.12762 -0.00020 -0.00537 0.00097 -0.00441 2.12321 A23 2.12846 -0.00029 0.00745 -0.00586 0.00158 2.13004 A24 2.02710 0.00049 -0.00208 0.00492 0.00282 2.02992 D1 -0.89176 -0.00022 0.05866 -0.05130 0.00735 -0.88441 D2 1.14816 0.00022 0.05631 -0.03948 0.01682 1.16498 D3 -2.99347 -0.00025 0.06069 -0.05263 0.00806 -2.98540 D4 1.14517 0.00017 0.05177 -0.04010 0.01167 1.15684 D5 -3.09809 0.00061 0.04943 -0.02827 0.02113 -3.07696 D6 -0.95654 0.00014 0.05381 -0.04143 0.01238 -0.94416 D7 -3.01503 -0.00043 0.05989 -0.05888 0.00103 -3.01400 D8 -0.97511 0.00001 0.05754 -0.04705 0.01050 -0.96462 D9 1.16645 -0.00046 0.06193 -0.06021 0.00174 1.16819 D10 -2.86508 -0.00032 -0.08814 -0.14342 -0.23155 -3.09663 D11 0.27306 -0.00023 -0.09739 -0.12999 -0.22738 0.04568 D12 1.37217 -0.00088 -0.08158 -0.15603 -0.23758 1.13459 D13 -1.77287 -0.00079 -0.09083 -0.14260 -0.23342 -2.00629 D14 -0.74243 -0.00045 -0.08974 -0.13938 -0.22915 -0.97158 D15 2.39571 -0.00035 -0.09900 -0.12595 -0.22499 2.17072 D16 0.86964 0.00045 0.13251 0.11729 0.24979 1.11943 D17 -2.28830 0.00064 0.13440 0.13568 0.27006 -2.01824 D18 -1.23165 0.00078 0.13107 0.12039 0.25148 -0.98016 D19 1.89360 0.00096 0.13296 0.13878 0.27175 2.16535 D20 3.00416 0.00011 0.13925 0.10467 0.24393 -3.03510 D21 -0.15378 0.00030 0.14114 0.12306 0.26420 0.11042 D22 0.02814 -0.00041 -0.00339 -0.02509 -0.02849 -0.00035 D23 -3.11685 -0.00020 -0.00610 -0.01331 -0.01942 -3.13627 D24 -3.13044 -0.00022 -0.00141 -0.00603 -0.00743 -3.13786 D25 0.00776 -0.00001 -0.00411 0.00575 0.00164 0.00940 D26 -0.01350 0.00021 0.00348 0.00662 0.01009 -0.00341 D27 3.13488 -0.00009 0.00872 -0.01074 -0.00202 3.13286 D28 3.12450 0.00030 -0.00615 0.02057 0.01442 3.13892 D29 -0.01030 0.00000 -0.00091 0.00321 0.00231 -0.00799 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.708337 0.001800 NO RMS Displacement 0.189237 0.001200 NO Predicted change in Energy=-1.110616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466767 1.926151 0.362781 2 1 0 -2.325516 2.595388 -0.478515 3 1 0 -3.538181 1.832177 0.525380 4 6 0 -1.890658 0.531362 0.013369 5 1 0 -2.292862 0.218392 -0.946937 6 1 0 -0.813798 0.600047 -0.086755 7 6 0 -2.244981 -0.506080 1.052491 8 1 0 -3.294778 -0.720004 1.150236 9 6 0 -1.821753 2.509419 1.595769 10 1 0 -1.870892 1.895820 2.477652 11 6 0 -1.227344 3.682519 1.645398 12 1 0 -1.156511 4.322038 0.784584 13 1 0 -0.789800 4.055813 2.551792 14 6 0 -1.376784 -1.135319 1.818103 15 1 0 -0.321535 -0.943711 1.749413 16 1 0 -1.680886 -1.869230 2.539503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084255 0.000000 3 H 1.087749 1.749530 0.000000 4 C 1.549009 2.165931 2.160696 0.000000 5 H 2.159178 2.422932 2.514526 1.087155 0.000000 6 H 2.166320 2.533802 3.052068 1.083684 1.753056 7 C 2.537841 3.459707 2.723538 1.510498 2.127173 8 H 2.882330 3.818917 2.638810 2.197712 2.506503 9 C 1.508808 2.136310 2.133194 2.534057 3.454867 10 H 2.197422 3.071644 2.568125 2.816882 3.836617 11 C 2.503218 2.626564 3.165150 3.610165 4.455975 12 H 2.763144 2.437891 3.455279 3.937381 4.596670 13 H 3.484170 3.697840 4.074862 4.480762 5.406117 14 C 3.560706 4.482491 3.892146 2.509772 3.212036 15 H 3.841988 4.637329 4.421608 2.766195 3.536512 16 H 4.445295 5.427412 4.605068 3.491160 4.109494 6 7 8 9 10 6 H 0.000000 7 C 2.137682 0.000000 8 H 3.070496 1.075821 0.000000 9 C 2.737255 3.093139 3.577357 0.000000 10 H 3.061479 2.817827 3.260678 1.075470 0.000000 11 C 3.559917 4.351033 4.888935 1.316035 2.073425 12 H 3.837956 4.956538 5.488905 2.094315 3.043576 13 H 4.347967 5.017601 5.572047 2.090511 2.416573 14 C 2.637600 1.317524 2.072978 3.678525 3.141170 15 H 2.448882 2.092096 3.041255 3.768072 3.315686 16 H 3.707614 2.094657 2.419800 4.481412 3.770349 11 12 13 14 15 11 C 0.000000 12 H 1.074711 0.000000 13 H 1.073472 1.824383 0.000000 14 C 4.823248 5.558725 5.275481 0.000000 15 H 4.715221 5.418135 5.085107 1.074701 0.000000 16 H 5.641546 6.456510 5.991688 1.073090 1.824463 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 0.699503 0.955800 0.254216 2 1 0 1.356245 1.661470 -0.242098 3 1 0 0.550886 1.311951 1.271206 4 6 0 -0.669307 0.929166 -0.470406 5 1 0 -1.025415 1.950377 -0.580963 6 1 0 -0.544225 0.514234 -1.463662 7 6 0 -1.700766 0.132494 0.293145 8 1 0 -1.969410 0.530162 1.255996 9 6 0 1.344860 -0.407564 0.289680 10 1 0 0.749605 -1.189774 0.726091 11 6 0 2.549480 -0.677188 -0.166545 12 1 0 3.172271 0.077437 -0.611152 13 1 0 2.966515 -1.664741 -0.110296 14 6 0 -2.264189 -0.979265 -0.133957 15 1 0 -2.016867 -1.406125 -1.088737 16 1 0 -2.997095 -1.505647 0.446812 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0165382 1.9329638 1.6554285 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 217.6836661655 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= 9.86D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 0.024318 0.007352 -0.006977 Ang= 3.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692596542 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.000815900 0.001145141 0.000554801 2 1 0.000292772 0.000196804 0.000026416 3 1 0.000221784 -0.000458203 -0.000030015 4 6 0.001046073 -0.002814180 -0.000196660 5 1 -0.000007703 0.000470749 0.000216690 6 1 0.000054118 0.000775853 -0.000109420 7 6 0.001154988 -0.000287442 0.000650862 8 1 -0.001001741 -0.000255865 0.000099719 9 6 -0.000870715 0.000168739 0.000388829 10 1 0.000072723 0.000126008 -0.000316414 11 6 0.000177274 0.000213508 -0.000037736 12 1 -0.000024658 0.000042423 -0.000056685 13 1 0.000352442 -0.000109299 -0.000095887 14 6 -0.000162751 0.000862341 -0.001266501 15 1 -0.000048194 -0.000228207 -0.000112107 16 1 -0.000440513 0.000151629 0.000284108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814180 RMS 0.000638269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001511959 RMS 0.000378238 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.61D-04 DEPred=-1.11D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 2.4000D+00 2.5535D+00 Trust test= 7.75D-01 RLast= 8.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00182 0.00275 0.00302 0.01261 0.01298 Eigenvalues --- 0.02669 0.02682 0.02682 0.02716 0.04017 Eigenvalues --- 0.04198 0.05332 0.05483 0.09087 0.09237 Eigenvalues --- 0.12714 0.12900 0.14754 0.15991 0.16000 Eigenvalues --- 0.16007 0.16049 0.16329 0.18579 0.22012 Eigenvalues --- 0.22615 0.23906 0.28264 0.28692 0.31241 Eigenvalues --- 0.37071 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37377 0.38200 Eigenvalues --- 0.54630 0.62122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.58313308D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98143 0.01857 Iteration 1 RMS(Cart)= 0.03207928 RMS(Int)= 0.00045954 Iteration 2 RMS(Cart)= 0.00083822 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04895 0.00014 0.00001 0.00027 0.00028 2.04922 R2 2.05555 -0.00018 0.00000 -0.00066 -0.00066 2.05489 R3 2.92720 0.00151 -0.00002 0.00492 0.00490 2.93211 R4 2.85123 -0.00005 0.00018 -0.00115 -0.00097 2.85027 R5 2.05443 -0.00032 0.00001 -0.00103 -0.00103 2.05340 R6 2.04787 0.00011 0.00003 -0.00003 0.00001 2.04787 R7 2.85443 -0.00029 0.00010 -0.00153 -0.00142 2.85301 R8 2.03301 0.00104 0.00004 0.00222 0.00226 2.03527 R9 2.48976 -0.00144 0.00000 -0.00232 -0.00232 2.48744 R10 2.03234 -0.00033 0.00001 -0.00082 -0.00082 2.03153 R11 2.48694 0.00035 0.00001 0.00114 0.00115 2.48810 R12 2.03091 0.00007 0.00001 0.00013 0.00015 2.03106 R13 2.02857 0.00002 0.00000 0.00001 0.00002 2.02858 R14 2.03089 -0.00008 -0.00001 -0.00029 -0.00030 2.03059 R15 2.02785 0.00021 0.00003 0.00053 0.00056 2.02841 A1 1.87301 0.00025 -0.00005 0.00284 0.00279 1.87579 A2 1.90954 -0.00009 -0.00003 -0.00120 -0.00123 1.90831 A3 1.91748 -0.00041 -0.00016 -0.00257 -0.00274 1.91474 A4 1.89891 -0.00041 0.00000 -0.00179 -0.00179 1.89712 A5 1.90956 0.00018 0.00007 0.00282 0.00289 1.91245 A6 1.95350 0.00048 0.00016 0.00005 0.00021 1.95370 A7 1.89745 -0.00025 -0.00003 -0.00515 -0.00518 1.89227 A8 1.91065 -0.00037 -0.00004 -0.00289 -0.00293 1.90772 A9 1.95629 -0.00035 0.00017 -0.00271 -0.00254 1.95375 A10 1.87996 0.00008 -0.00011 0.00213 0.00200 1.88196 A11 1.89986 0.00023 -0.00006 0.00205 0.00197 1.90184 A12 1.91791 0.00068 0.00006 0.00666 0.00671 1.92463 A13 2.01305 0.00008 0.00008 0.00016 0.00024 2.01329 A14 2.18120 -0.00008 -0.00011 0.00026 0.00015 2.18135 A15 2.08893 0.00000 0.00002 -0.00044 -0.00042 2.08851 A16 2.01530 0.00008 0.00001 0.00031 0.00024 2.01553 A17 2.17547 -0.00023 0.00004 -0.00148 -0.00152 2.17395 A18 2.09242 0.00015 -0.00005 0.00118 0.00105 2.09347 A19 2.12939 -0.00005 0.00003 -0.00035 -0.00033 2.12906 A20 2.12459 0.00008 0.00003 0.00034 0.00036 2.12495 A21 2.02920 -0.00003 -0.00005 0.00005 -0.00002 2.02917 A22 2.12321 0.00033 0.00008 0.00113 0.00122 2.12443 A23 2.13004 -0.00054 -0.00003 -0.00261 -0.00264 2.12740 A24 2.02992 0.00020 -0.00005 0.00148 0.00143 2.03135 D1 -0.88441 0.00001 -0.00014 0.01739 0.01726 -0.86715 D2 1.16498 -0.00025 -0.00031 0.01537 0.01506 1.18004 D3 -2.98540 0.00011 -0.00015 0.01998 0.01983 -2.96557 D4 1.15684 0.00002 -0.00022 0.01911 0.01889 1.17573 D5 -3.07696 -0.00024 -0.00039 0.01708 0.01669 -3.06027 D6 -0.94416 0.00012 -0.00023 0.02169 0.02146 -0.92270 D7 -3.01400 0.00027 -0.00002 0.02146 0.02144 -2.99256 D8 -0.96462 0.00001 -0.00019 0.01943 0.01924 -0.94538 D9 1.16819 0.00038 -0.00003 0.02405 0.02401 1.19220 D10 -3.09663 0.00014 0.00430 -0.05118 -0.04688 3.13967 D11 0.04568 -0.00018 0.00422 -0.07538 -0.07115 -0.02548 D12 1.13459 -0.00003 0.00441 -0.05478 -0.05037 1.08421 D13 -2.00629 -0.00035 0.00434 -0.07898 -0.07464 -2.08094 D14 -0.97158 0.00006 0.00426 -0.05447 -0.05021 -1.02180 D15 2.17072 -0.00026 0.00418 -0.07867 -0.07448 2.09624 D16 1.11943 -0.00019 -0.00464 -0.02613 -0.03077 1.08867 D17 -2.01824 -0.00014 -0.00502 -0.02073 -0.02574 -2.04398 D18 -0.98016 0.00020 -0.00467 -0.01935 -0.02401 -1.00417 D19 2.16535 0.00024 -0.00505 -0.01395 -0.01898 2.14637 D20 -3.03510 -0.00043 -0.00453 -0.02697 -0.03151 -3.06661 D21 0.11042 -0.00038 -0.00491 -0.02157 -0.02649 0.08393 D22 -0.00035 -0.00023 0.00053 -0.01173 -0.01120 -0.01155 D23 -3.13627 -0.00032 0.00036 -0.01407 -0.01371 3.13320 D24 -3.13786 -0.00018 0.00014 -0.00611 -0.00597 3.13935 D25 0.00940 -0.00027 -0.00003 -0.00846 -0.00849 0.00091 D26 -0.00341 0.00019 -0.00019 0.01456 0.01438 0.01097 D27 3.13286 0.00049 0.00004 0.02430 0.02434 -3.12598 D28 3.13892 -0.00015 -0.00027 -0.01064 -0.01091 3.12802 D29 -0.00799 0.00016 -0.00004 -0.00090 -0.00094 -0.00893 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.107448 0.001800 NO RMS Displacement 0.032031 0.001200 NO Predicted change in Energy=-7.128010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486940 1.925584 0.374653 2 1 0 -2.358688 2.597649 -0.466659 3 1 0 -3.555466 1.806007 0.537128 4 6 0 -1.879205 0.541675 0.024042 5 1 0 -2.262580 0.233885 -0.944985 6 1 0 -0.802650 0.633840 -0.059100 7 6 0 -2.236802 -0.507541 1.049031 8 1 0 -3.288613 -0.717902 1.146023 9 6 0 -1.852550 2.524243 1.605148 10 1 0 -1.927751 1.931818 2.499064 11 6 0 -1.215073 3.675970 1.631625 12 1 0 -1.109544 4.288569 0.754837 13 1 0 -0.767600 4.053382 2.531452 14 6 0 -1.371886 -1.147187 1.807591 15 1 0 -0.315291 -0.964785 1.737032 16 1 0 -1.682405 -1.880428 2.527381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084402 0.000000 3 H 1.087402 1.751160 0.000000 4 C 1.551604 2.167423 2.161399 0.000000 5 H 2.157227 2.413589 2.517892 1.086612 0.000000 6 H 2.166467 2.538485 3.050813 1.083687 1.753896 7 C 2.537213 3.457510 2.711720 1.509745 2.127552 8 H 2.868049 3.802418 2.609997 2.198137 2.516140 9 C 1.508298 2.133999 2.134585 2.535978 3.452107 10 H 2.196782 3.069943 2.552347 2.839117 3.854421 11 C 2.502294 2.621722 3.189376 3.584578 4.425397 12 H 2.761423 2.431383 3.491854 3.894310 4.545255 13 H 3.483595 3.693155 4.098807 4.455879 5.376722 14 C 3.569115 4.491079 3.886317 2.508122 3.205834 15 H 3.863466 4.660758 4.428972 2.765788 3.524480 16 H 4.446036 5.429071 4.589038 3.488842 4.106610 6 7 8 9 10 6 H 0.000000 7 C 2.141843 0.000000 8 H 3.075636 1.077017 0.000000 9 C 2.728669 3.106224 3.575553 0.000000 10 H 3.081363 2.854571 3.271648 1.075039 0.000000 11 C 3.504740 4.345700 4.882774 1.316644 2.074229 12 H 3.756824 4.935578 5.474132 2.094739 3.044021 13 H 4.290158 5.015789 5.571362 2.091272 2.418271 14 C 2.642086 1.316298 2.072632 3.708291 3.204277 15 H 2.453408 2.091560 3.041527 3.814955 3.401621 16 H 3.712868 2.092294 2.416510 4.503398 3.820237 11 12 13 14 15 11 C 0.000000 12 H 1.074789 0.000000 13 H 1.073480 1.824445 0.000000 14 C 4.828912 5.542974 5.285362 0.000000 15 H 4.728353 5.403080 5.100754 1.074542 0.000000 16 H 5.647507 6.444114 6.003914 1.073388 1.825391 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 0.700713 0.955362 0.264879 2 1 0 1.360666 1.660420 -0.228357 3 1 0 0.529372 1.320073 1.274865 4 6 0 -0.656915 0.911286 -0.485038 5 1 0 -1.004485 1.931099 -0.626112 6 1 0 -0.510858 0.472002 -1.464872 7 6 0 -1.701447 0.138842 0.284127 8 1 0 -1.963943 0.548998 1.244769 9 6 0 1.357207 -0.401364 0.322082 10 1 0 0.780626 -1.174511 0.796956 11 6 0 2.540722 -0.680271 -0.182948 12 1 0 3.139378 0.064199 -0.675441 13 1 0 2.959670 -1.667143 -0.128849 14 6 0 -2.279307 -0.968453 -0.131344 15 1 0 -2.043923 -1.405284 -1.084452 16 1 0 -3.012342 -1.482262 0.460958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0290133 1.9246253 1.6575788 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 217.6234407479 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= 9.81D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004229 0.000038 0.001334 Ang= 0.51 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=4722971. 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) = -231.692648330 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000829495 0.001089676 0.000165237 2 1 0.000076191 -0.000027901 -0.000025183 3 1 0.000087976 -0.000146072 -0.000249454 4 6 0.000052033 -0.001146927 -0.000255607 5 1 -0.000012754 0.000040474 -0.000157713 6 1 -0.000059238 0.000130264 0.000080213 7 6 0.000159388 0.000597866 0.000247074 8 1 -0.000182055 0.000095994 -0.000033488 9 6 0.000952138 -0.000233618 -0.000147611 10 1 -0.000181840 0.000184563 0.000214354 11 6 0.000071178 -0.000608173 0.000020957 12 1 -0.000259529 0.000084868 0.000032150 13 1 -0.000138424 0.000101867 0.000032335 14 6 0.000320900 -0.000043988 0.000011425 15 1 -0.000031741 0.000044119 0.000196079 16 1 -0.000024727 -0.000163011 -0.000130768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146927 RMS 0.000344420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000760267 RMS 0.000196764 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.18D-05 DEPred=-7.13D-05 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 4.0363D+00 5.4183D-01 Trust test= 7.27D-01 RLast= 1.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00268 0.00310 0.01268 0.01430 Eigenvalues --- 0.02613 0.02681 0.02689 0.03041 0.04045 Eigenvalues --- 0.04370 0.05346 0.05488 0.08671 0.09139 Eigenvalues --- 0.12605 0.12831 0.14673 0.15990 0.15991 Eigenvalues --- 0.16004 0.16129 0.16314 0.18597 0.22043 Eigenvalues --- 0.22518 0.24595 0.27759 0.28447 0.31334 Eigenvalues --- 0.36958 0.37165 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37278 0.37448 0.38130 Eigenvalues --- 0.55369 0.61812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.94599172D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78336 0.20435 0.01229 Iteration 1 RMS(Cart)= 0.00685331 RMS(Int)= 0.00002220 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04922 0.00001 -0.00005 0.00005 0.00000 2.04922 R2 2.05489 -0.00011 0.00014 -0.00043 -0.00029 2.05460 R3 2.93211 0.00049 -0.00107 0.00325 0.00218 2.93428 R4 2.85027 0.00012 0.00033 0.00057 0.00090 2.85117 R5 2.05340 0.00013 0.00023 -0.00007 0.00016 2.05356 R6 2.04787 -0.00005 0.00002 -0.00008 -0.00006 2.04781 R7 2.85301 -0.00023 0.00038 -0.00058 -0.00020 2.85280 R8 2.03527 0.00016 -0.00046 0.00114 0.00068 2.03595 R9 2.48744 0.00030 0.00050 -0.00006 0.00045 2.48789 R10 2.03153 0.00009 0.00018 -0.00017 0.00001 2.03154 R11 2.48810 -0.00053 -0.00024 -0.00037 -0.00061 2.48749 R12 2.03106 0.00000 -0.00002 0.00002 0.00000 2.03106 R13 2.02858 0.00001 0.00000 0.00003 0.00003 2.02862 R14 2.03059 -0.00004 0.00006 -0.00015 -0.00010 2.03049 R15 2.02841 0.00003 -0.00010 0.00023 0.00013 2.02854 A1 1.87579 -0.00009 -0.00064 0.00122 0.00058 1.87637 A2 1.90831 0.00021 0.00025 -0.00032 -0.00007 1.90824 A3 1.91474 0.00025 0.00049 -0.00054 -0.00005 1.91469 A4 1.89712 0.00001 0.00039 -0.00138 -0.00099 1.89613 A5 1.91245 0.00040 -0.00058 0.00317 0.00259 1.91504 A6 1.95370 -0.00076 0.00006 -0.00203 -0.00197 1.95174 A7 1.89227 0.00012 0.00110 -0.00034 0.00076 1.89303 A8 1.90772 -0.00003 0.00061 -0.00266 -0.00205 1.90567 A9 1.95375 -0.00041 0.00067 -0.00204 -0.00137 1.95238 A10 1.88196 -0.00003 -0.00051 0.00092 0.00041 1.88237 A11 1.90184 0.00026 -0.00047 0.00249 0.00203 1.90387 A12 1.92463 0.00010 -0.00142 0.00173 0.00031 1.92494 A13 2.01329 -0.00019 0.00000 -0.00098 -0.00098 2.01231 A14 2.18135 0.00014 -0.00010 0.00112 0.00102 2.18237 A15 2.08851 0.00006 0.00011 -0.00011 -0.00001 2.08850 A16 2.01553 0.00019 -0.00004 0.00114 0.00110 2.01664 A17 2.17395 -0.00008 0.00036 -0.00066 -0.00029 2.17366 A18 2.09347 -0.00010 -0.00026 -0.00041 -0.00066 2.09280 A19 2.12906 -0.00009 0.00009 -0.00066 -0.00057 2.12849 A20 2.12495 0.00007 -0.00006 0.00051 0.00044 2.12539 A21 2.02917 0.00002 -0.00003 0.00017 0.00013 2.02931 A22 2.12443 0.00017 -0.00021 0.00138 0.00117 2.12560 A23 2.12740 -0.00012 0.00055 -0.00160 -0.00105 2.12636 A24 2.03135 -0.00005 -0.00034 0.00022 -0.00013 2.03123 D1 -0.86715 -0.00003 -0.00383 -0.00471 -0.00854 -0.87568 D2 1.18004 -0.00001 -0.00347 -0.00529 -0.00876 1.17128 D3 -2.96557 -0.00018 -0.00439 -0.00632 -0.01071 -2.97629 D4 1.17573 -0.00001 -0.00424 -0.00420 -0.00844 1.16729 D5 -3.06027 0.00001 -0.00388 -0.00478 -0.00866 -3.06893 D6 -0.92270 -0.00016 -0.00480 -0.00582 -0.01062 -0.93331 D7 -2.99256 0.00001 -0.00466 -0.00247 -0.00712 -2.99969 D8 -0.94538 0.00003 -0.00430 -0.00304 -0.00734 -0.95272 D9 1.19220 -0.00013 -0.00522 -0.00408 -0.00930 1.18290 D10 3.13967 0.00004 0.01300 -0.00806 0.00494 -3.13858 D11 -0.02548 0.00024 0.01821 -0.00423 0.01398 -0.01149 D12 1.08421 -0.00024 0.01383 -0.01111 0.00272 1.08694 D13 -2.08094 -0.00003 0.01904 -0.00727 0.01177 -2.06916 D14 -1.02180 -0.00003 0.01369 -0.01019 0.00350 -1.01830 D15 2.09624 0.00018 0.01890 -0.00635 0.01255 2.10879 D16 1.08867 0.00015 0.00360 -0.00301 0.00058 1.08925 D17 -2.04398 0.00007 0.00226 -0.00690 -0.00464 -2.04862 D18 -1.00417 0.00009 0.00211 -0.00296 -0.00085 -1.00502 D19 2.14637 0.00001 0.00077 -0.00684 -0.00607 2.14030 D20 -3.06661 -0.00009 0.00383 -0.00659 -0.00276 -3.06937 D21 0.08393 -0.00017 0.00249 -0.01048 -0.00799 0.07595 D22 -0.01155 0.00019 0.00278 0.00395 0.00672 -0.00483 D23 3.13320 0.00022 0.00321 0.00348 0.00669 3.13989 D24 3.13935 0.00011 0.00139 -0.00009 0.00129 3.14064 D25 0.00091 0.00014 0.00182 -0.00056 0.00126 0.00217 D26 0.01097 0.00012 -0.00324 0.00480 0.00156 0.01253 D27 -3.12598 -0.00026 -0.00525 -0.00225 -0.00750 -3.13348 D28 3.12802 0.00034 0.00219 0.00882 0.01100 3.13902 D29 -0.00893 -0.00004 0.00018 0.00176 0.00194 -0.00699 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.019589 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy=-1.296946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484114 1.926771 0.370584 2 1 0 -2.349256 2.598345 -0.470084 3 1 0 -3.553588 1.811261 0.528671 4 6 0 -1.881236 0.538995 0.021779 5 1 0 -2.268649 0.228611 -0.944905 6 1 0 -0.804927 0.629982 -0.065336 7 6 0 -2.236634 -0.503817 1.053885 8 1 0 -3.289089 -0.710144 1.156389 9 6 0 -1.848407 2.520757 1.603245 10 1 0 -1.925048 1.927122 2.496243 11 6 0 -1.216384 3.674993 1.634638 12 1 0 -1.118133 4.293631 0.761251 13 1 0 -0.773426 4.052592 2.536638 14 6 0 -1.370161 -1.146692 1.808337 15 1 0 -0.313171 -0.968425 1.734015 16 1 0 -1.680822 -1.879201 2.528914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084400 0.000000 3 H 1.087248 1.751408 0.000000 4 C 1.552755 2.168386 2.161565 0.000000 5 H 2.158862 2.418180 2.515408 1.086695 0.000000 6 H 2.165954 2.534409 3.050148 1.083656 1.754202 7 C 2.536908 3.458117 2.714738 1.509638 2.128999 8 H 2.866844 3.804577 2.611795 2.197666 2.517538 9 C 1.508773 2.134377 2.136759 2.535645 3.453058 10 H 2.197949 3.070763 2.556737 2.837567 3.852857 11 C 2.502250 2.621531 3.187348 3.588569 4.431576 12 H 2.760535 2.430194 3.485355 3.902107 4.556210 13 H 3.483872 3.693028 4.096926 4.460620 5.383277 14 C 3.571302 4.491674 3.892864 2.508890 3.206101 15 H 3.867053 4.661067 4.436194 2.768194 3.526103 16 H 4.448492 5.430397 4.596492 3.489063 4.105585 6 7 8 9 10 6 H 0.000000 7 C 2.141948 0.000000 8 H 3.075648 1.077376 0.000000 9 C 2.729110 3.098477 3.565664 0.000000 10 H 3.082033 2.843756 3.257451 1.075044 0.000000 11 C 3.511595 4.340580 4.873834 1.316321 2.073553 12 H 3.768775 4.934793 5.468724 2.094120 3.043300 13 H 4.299479 5.010030 5.560333 2.091250 2.417744 14 C 2.643239 1.316535 2.073137 3.704182 3.198351 15 H 2.456500 2.092403 3.042441 3.814242 3.400490 16 H 3.713936 2.091966 2.415997 4.499397 3.814290 11 12 13 14 15 11 C 0.000000 12 H 1.074789 0.000000 13 H 1.073497 1.824534 0.000000 14 C 4.827263 5.545902 5.283850 0.000000 15 H 4.731491 5.411420 5.105551 1.074491 0.000000 16 H 5.644865 6.445549 6.000799 1.073457 1.825335 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 0.702607 0.957157 0.262604 2 1 0 1.362595 1.659110 -0.234992 3 1 0 0.535627 1.324523 1.272192 4 6 0 -0.659321 0.915655 -0.482028 5 1 0 -1.009232 1.935646 -0.616516 6 1 0 -0.514998 0.481701 -1.464455 7 6 0 -1.697323 0.135204 0.287683 8 1 0 -1.955263 0.539313 1.252515 9 6 0 1.353969 -0.402691 0.316795 10 1 0 0.775881 -1.175034 0.791157 11 6 0 2.539551 -0.682766 -0.181860 12 1 0 3.144122 0.063118 -0.664895 13 1 0 2.958080 -1.669662 -0.124723 14 6 0 -2.279012 -0.968335 -0.133154 15 1 0 -2.048270 -1.400541 -1.089442 16 1 0 -3.011368 -1.483526 0.458913 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0170341 1.9272062 1.6579896 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 217.6256339837 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= 9.80D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000911 -0.000243 0.000167 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660073 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.000092878 0.000373190 0.000051025 2 1 0.000011692 -0.000040327 -0.000024973 3 1 0.000052551 0.000017803 0.000034133 4 6 0.000127144 -0.000174563 0.000173967 5 1 -0.000057145 -0.000047412 0.000031683 6 1 -0.000002074 -0.000040604 0.000037730 7 6 0.000047662 -0.000081772 -0.000219471 8 1 0.000075878 0.000084515 0.000022571 9 6 -0.000155707 -0.000110454 -0.000052041 10 1 0.000093877 -0.000080093 0.000006577 11 6 -0.000209236 0.000052315 0.000017009 12 1 0.000116919 -0.000035376 -0.000028646 13 1 0.000048365 -0.000029948 -0.000030934 14 6 -0.000050590 0.000104832 -0.000027479 15 1 -0.000024873 0.000006806 0.000007111 16 1 0.000018416 0.000001087 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373190 RMS 0.000096899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000242772 RMS 0.000065625 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.17D-05 DEPred=-1.30D-05 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 4.0363D+00 1.2348D-01 Trust test= 9.05D-01 RLast= 4.12D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00278 0.00298 0.01285 0.01507 Eigenvalues --- 0.02631 0.02684 0.02717 0.03409 0.04132 Eigenvalues --- 0.04471 0.05324 0.05375 0.08719 0.09125 Eigenvalues --- 0.12756 0.12822 0.14782 0.15951 0.15992 Eigenvalues --- 0.16016 0.16072 0.16267 0.18633 0.21826 Eigenvalues --- 0.22267 0.22785 0.27389 0.28500 0.31488 Eigenvalues --- 0.36999 0.37162 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37256 0.37277 0.37392 0.38290 Eigenvalues --- 0.55470 0.61598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.77798729D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86838 0.09820 0.03482 -0.00139 Iteration 1 RMS(Cart)= 0.00366015 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R2 2.05460 -0.00005 0.00006 -0.00020 -0.00014 2.05446 R3 2.93428 0.00018 -0.00045 0.00144 0.00100 2.93528 R4 2.85117 -0.00020 -0.00010 -0.00037 -0.00047 2.85070 R5 2.05356 0.00001 0.00001 0.00002 0.00004 2.05359 R6 2.04781 -0.00001 0.00001 -0.00003 -0.00002 2.04779 R7 2.85280 -0.00024 0.00007 -0.00080 -0.00073 2.85207 R8 2.03595 -0.00009 -0.00017 0.00006 -0.00011 2.03584 R9 2.48789 -0.00010 0.00002 -0.00011 -0.00009 2.48780 R10 2.03154 0.00004 0.00003 0.00006 0.00008 2.03162 R11 2.48749 -0.00003 0.00004 -0.00019 -0.00015 2.48733 R12 2.03106 0.00001 -0.00001 0.00004 0.00003 2.03109 R13 2.02862 -0.00002 -0.00001 -0.00002 -0.00003 2.02859 R14 2.03049 -0.00002 0.00002 -0.00009 -0.00007 2.03043 R15 2.02854 0.00000 -0.00004 0.00005 0.00001 2.02855 A1 1.87637 -0.00002 -0.00017 0.00056 0.00039 1.87677 A2 1.90824 0.00002 0.00005 -0.00005 0.00001 1.90824 A3 1.91469 0.00011 0.00011 0.00050 0.00061 1.91530 A4 1.89613 0.00008 0.00019 -0.00018 0.00001 1.89614 A5 1.91504 0.00001 -0.00044 0.00054 0.00010 1.91514 A6 1.95174 -0.00021 0.00024 -0.00130 -0.00106 1.95067 A7 1.89303 0.00001 0.00008 0.00016 0.00023 1.89326 A8 1.90567 0.00002 0.00037 -0.00043 -0.00006 1.90561 A9 1.95238 0.00002 0.00025 -0.00036 -0.00011 1.95227 A10 1.88237 0.00003 -0.00011 0.00053 0.00042 1.88279 A11 1.90387 -0.00004 -0.00033 0.00013 -0.00020 1.90367 A12 1.92494 -0.00004 -0.00027 0.00001 -0.00026 1.92468 A13 2.01231 0.00000 0.00011 -0.00024 -0.00013 2.01218 A14 2.18237 -0.00005 -0.00013 -0.00005 -0.00018 2.18219 A15 2.08850 0.00005 0.00001 0.00028 0.00029 2.08879 A16 2.01664 0.00002 -0.00015 0.00035 0.00020 2.01684 A17 2.17366 -0.00006 0.00009 -0.00032 -0.00023 2.17342 A18 2.09280 0.00003 0.00006 -0.00007 -0.00001 2.09279 A19 2.12849 0.00002 0.00008 -0.00003 0.00005 2.12854 A20 2.12539 -0.00001 -0.00007 0.00014 0.00006 2.12545 A21 2.02931 -0.00002 -0.00001 -0.00009 -0.00011 2.02920 A22 2.12560 -0.00002 -0.00020 0.00028 0.00007 2.12567 A23 2.12636 0.00003 0.00023 -0.00020 0.00003 2.12639 A24 2.03123 -0.00001 -0.00003 -0.00008 -0.00010 2.03112 D1 -0.87568 -0.00004 0.00056 -0.00413 -0.00357 -0.87926 D2 1.17128 0.00001 0.00067 -0.00364 -0.00297 1.16831 D3 -2.97629 -0.00001 0.00076 -0.00417 -0.00341 -2.97970 D4 1.16729 0.00000 0.00050 -0.00359 -0.00309 1.16420 D5 -3.06893 0.00005 0.00061 -0.00310 -0.00249 -3.07142 D6 -0.93331 0.00003 0.00070 -0.00363 -0.00293 -0.93624 D7 -2.99969 -0.00006 0.00022 -0.00387 -0.00364 -3.00333 D8 -0.95272 -0.00001 0.00034 -0.00338 -0.00305 -0.95576 D9 1.18290 -0.00004 0.00042 -0.00391 -0.00348 1.17941 D10 -3.13858 0.00006 0.00059 0.00370 0.00430 -3.13428 D11 -0.01149 0.00001 0.00022 0.00108 0.00130 -0.01019 D12 1.08694 0.00001 0.00099 0.00241 0.00340 1.09034 D13 -2.06916 -0.00005 0.00062 -0.00021 0.00041 -2.06876 D14 -1.01830 0.00003 0.00090 0.00312 0.00402 -1.01427 D15 2.10879 -0.00002 0.00052 0.00050 0.00102 2.10981 D16 1.08925 -0.00002 0.00130 -0.00058 0.00072 1.08997 D17 -2.04862 0.00003 0.00185 0.00193 0.00378 -2.04484 D18 -1.00502 -0.00003 0.00126 -0.00063 0.00063 -1.00439 D19 2.14030 0.00003 0.00181 0.00188 0.00369 2.14399 D20 -3.06937 -0.00001 0.00176 -0.00136 0.00040 -3.06897 D21 0.07595 0.00004 0.00230 0.00115 0.00345 0.07940 D22 -0.00483 -0.00002 -0.00055 -0.00024 -0.00080 -0.00562 D23 3.13989 -0.00003 -0.00045 -0.00080 -0.00125 3.13864 D24 3.14064 0.00004 0.00002 0.00237 0.00239 -3.14016 D25 0.00217 0.00003 0.00012 0.00181 0.00193 0.00410 D26 0.01253 -0.00008 -0.00067 -0.00039 -0.00106 0.01146 D27 -3.13348 0.00008 0.00017 0.00297 0.00314 -3.13034 D28 3.13902 -0.00013 -0.00106 -0.00312 -0.00418 3.13484 D29 -0.00699 0.00003 -0.00022 0.00024 0.00002 -0.00697 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011807 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.517390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484785 1.927216 0.368938 2 1 0 -2.348012 2.599162 -0.471119 3 1 0 -3.554457 1.812530 0.525772 4 6 0 -1.882441 0.538620 0.020132 5 1 0 -2.271351 0.227290 -0.945668 6 1 0 -0.806221 0.629344 -0.068214 7 6 0 -2.236445 -0.502996 1.053358 8 1 0 -3.288714 -0.709416 1.156993 9 6 0 -1.849676 2.518458 1.602924 10 1 0 -1.924784 1.922102 2.494288 11 6 0 -1.216958 3.672158 1.636541 12 1 0 -1.116893 4.291712 0.763987 13 1 0 -0.771854 4.046762 2.538716 14 6 0 -1.369162 -1.142376 1.809765 15 1 0 -0.312513 -0.962177 1.735754 16 1 0 -1.678779 -1.873606 2.532098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084395 0.000000 3 H 1.087174 1.751596 0.000000 4 C 1.553282 2.168852 2.161980 0.000000 5 H 2.159512 2.420093 2.514852 1.086714 0.000000 6 H 2.166369 2.533700 3.050500 1.083644 1.754475 7 C 2.536934 3.458303 2.716093 1.509251 2.128531 8 H 2.866908 3.805569 2.613287 2.197192 2.516670 9 C 1.508526 2.134596 2.136555 2.534968 3.452909 10 H 2.197895 3.071021 2.557909 2.835008 3.850428 11 C 2.501805 2.621609 3.186836 3.588135 4.432456 12 H 2.760079 2.430199 3.484940 3.901933 4.557984 13 H 3.483468 3.693091 4.097147 4.459118 5.383103 14 C 3.569733 4.489953 3.893022 2.508384 3.206609 15 H 3.864653 4.657969 4.435454 2.767747 3.527309 16 H 4.446927 5.428889 4.596859 3.488594 4.106065 6 7 8 9 10 6 H 0.000000 7 C 2.141415 0.000000 8 H 3.075091 1.077320 0.000000 9 C 2.729515 3.095286 3.562142 0.000000 10 H 3.080393 2.838047 3.251700 1.075087 0.000000 11 C 3.511924 4.337207 4.870352 1.316240 2.073510 12 H 3.768556 4.932175 5.466492 2.094090 3.043301 13 H 4.298373 5.005159 5.555626 2.091201 2.417727 14 C 2.642480 1.316487 2.073221 3.698024 3.188779 15 H 2.455806 2.092373 3.042470 3.807274 3.390259 16 H 3.713185 2.091946 2.416226 4.492527 3.803860 11 12 13 14 15 11 C 0.000000 12 H 1.074807 0.000000 13 H 1.073483 1.824476 0.000000 14 C 4.820053 5.539549 5.274022 0.000000 15 H 4.722809 5.403212 5.093644 1.074456 0.000000 16 H 5.636560 6.438406 5.989434 1.073464 1.825253 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 0.702909 0.958799 0.262198 2 1 0 1.363218 1.659439 -0.236809 3 1 0 0.536813 1.327290 1.271442 4 6 0 -0.659968 0.917407 -0.481803 5 1 0 -1.011028 1.937265 -0.614453 6 1 0 -0.516025 0.484663 -1.464808 7 6 0 -1.696472 0.135165 0.287350 8 1 0 -1.954384 0.538079 1.252628 9 6 0 1.351706 -0.401966 0.317246 10 1 0 0.771110 -1.173839 0.789406 11 6 0 2.536798 -0.684158 -0.181164 12 1 0 3.142231 0.060282 -0.665385 13 1 0 2.952583 -1.672314 -0.126072 14 6 0 -2.274511 -0.970363 -0.133146 15 1 0 -2.041934 -1.402489 -1.088986 16 1 0 -3.005350 -1.487680 0.458955 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0008139 1.9318409 1.6603723 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 217.6783381498 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= 9.80D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000013 -0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660904 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000042135 0.000023149 0.000038384 2 1 -0.000002777 -0.000037556 0.000004346 3 1 0.000000672 -0.000005295 0.000004267 4 6 0.000053912 0.000017624 0.000017510 5 1 -0.000008125 0.000025599 0.000009219 6 1 -0.000005959 -0.000001529 -0.000005516 7 6 -0.000040246 0.000047606 0.000033061 8 1 0.000054149 -0.000049701 -0.000030323 9 6 0.000035201 -0.000110907 -0.000034735 10 1 -0.000049237 0.000016877 -0.000014383 11 6 0.000112844 0.000040908 -0.000032967 12 1 -0.000020062 0.000026614 0.000013814 13 1 -0.000045603 0.000026347 0.000010695 14 6 -0.000059997 -0.000003443 0.000029297 15 1 0.000002838 -0.000019649 -0.000043653 16 1 0.000014524 0.000003355 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112844 RMS 0.000036886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000104741 RMS 0.000026564 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.30D-07 DEPred=-1.52D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 4.0363D+00 4.5149D-02 Trust test= 5.47D-01 RLast= 1.50D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00279 0.00338 0.01293 0.01639 Eigenvalues --- 0.02671 0.02673 0.02885 0.03900 0.04255 Eigenvalues --- 0.04450 0.05315 0.05377 0.08478 0.09112 Eigenvalues --- 0.12751 0.12873 0.14838 0.15963 0.15992 Eigenvalues --- 0.16017 0.16190 0.16353 0.18640 0.20869 Eigenvalues --- 0.22093 0.22837 0.26867 0.28531 0.31298 Eigenvalues --- 0.37007 0.37181 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37238 0.37276 0.37469 0.38185 Eigenvalues --- 0.55839 0.61802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.44993726D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67412 0.30215 0.02245 0.00404 -0.00276 Iteration 1 RMS(Cart)= 0.00153073 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000110 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 2.04921 -0.00003 0.00000 -0.00005 -0.00005 2.04916 R2 2.05446 0.00000 0.00005 -0.00006 -0.00001 2.05445 R3 2.93528 -0.00002 -0.00038 0.00036 -0.00002 2.93526 R4 2.85070 -0.00003 0.00010 -0.00030 -0.00019 2.85051 R5 2.05359 -0.00001 -0.00002 -0.00001 -0.00002 2.05357 R6 2.04779 -0.00001 0.00000 -0.00002 -0.00002 2.04778 R7 2.85207 0.00001 0.00023 -0.00031 -0.00008 2.85199 R8 2.03584 -0.00005 0.00001 -0.00013 -0.00012 2.03572 R9 2.48780 -0.00003 0.00002 -0.00009 -0.00007 2.48773 R10 2.03162 -0.00002 -0.00003 0.00001 -0.00002 2.03160 R11 2.48733 0.00010 0.00006 0.00006 0.00012 2.48746 R12 2.03109 0.00000 -0.00001 0.00002 0.00001 2.03110 R13 2.02859 0.00000 0.00001 -0.00001 -0.00001 2.02858 R14 2.03043 0.00000 0.00003 -0.00003 0.00000 2.03043 R15 2.02855 -0.00001 -0.00001 0.00000 -0.00002 2.02854 A1 1.87677 0.00001 -0.00014 0.00019 0.00005 1.87682 A2 1.90824 -0.00004 0.00001 -0.00023 -0.00023 1.90802 A3 1.91530 0.00000 -0.00017 0.00026 0.00009 1.91539 A4 1.89614 -0.00001 0.00002 0.00005 0.00007 1.89621 A5 1.91514 -0.00001 -0.00011 0.00013 0.00002 1.91515 A6 1.95067 0.00004 0.00037 -0.00038 -0.00001 1.95067 A7 1.89326 -0.00004 -0.00008 -0.00022 -0.00031 1.89295 A8 1.90561 -0.00001 0.00008 0.00010 0.00017 1.90578 A9 1.95227 0.00005 0.00005 0.00011 0.00015 1.95242 A10 1.88279 0.00001 -0.00013 0.00018 0.00005 1.88284 A11 1.90367 -0.00001 0.00002 -0.00020 -0.00018 1.90349 A12 1.92468 0.00000 0.00006 0.00004 0.00010 1.92478 A13 2.01218 0.00002 0.00005 0.00005 0.00010 2.01228 A14 2.18219 0.00000 0.00005 -0.00009 -0.00004 2.18215 A15 2.08879 -0.00002 -0.00010 0.00004 -0.00006 2.08874 A16 2.01684 -0.00003 -0.00009 -0.00001 -0.00011 2.01673 A17 2.17342 0.00001 0.00008 -0.00006 0.00001 2.17344 A18 2.09279 0.00001 0.00003 0.00009 0.00011 2.09291 A19 2.12854 0.00002 -0.00001 0.00011 0.00010 2.12864 A20 2.12545 -0.00001 -0.00004 -0.00001 -0.00004 2.12541 A21 2.02920 -0.00001 0.00004 -0.00010 -0.00006 2.02914 A22 2.12567 -0.00003 -0.00007 -0.00011 -0.00017 2.12550 A23 2.12639 0.00003 0.00002 0.00014 0.00016 2.12655 A24 2.03112 0.00000 0.00004 -0.00003 0.00001 2.03113 D1 -0.87926 0.00001 0.00136 0.00036 0.00173 -0.87753 D2 1.16831 0.00000 0.00120 0.00050 0.00171 1.17002 D3 -2.97970 0.00003 0.00136 0.00069 0.00206 -2.97764 D4 1.16420 0.00000 0.00122 0.00049 0.00170 1.16590 D5 -3.07142 -0.00001 0.00105 0.00062 0.00168 -3.06974 D6 -0.93624 0.00001 0.00121 0.00082 0.00203 -0.93421 D7 -3.00333 0.00002 0.00133 0.00044 0.00177 -3.00156 D8 -0.95576 0.00000 0.00117 0.00058 0.00175 -0.95401 D9 1.17941 0.00003 0.00133 0.00077 0.00210 1.18151 D10 -3.13428 -0.00001 -0.00210 0.00013 -0.00196 -3.13624 D11 -0.01019 0.00002 -0.00129 0.00078 -0.00051 -0.01070 D12 1.09034 -0.00002 -0.00176 -0.00032 -0.00209 1.08825 D13 -2.06876 0.00002 -0.00096 0.00032 -0.00064 -2.06939 D14 -1.01427 -0.00004 -0.00196 -0.00023 -0.00219 -1.01646 D15 2.10981 0.00000 -0.00116 0.00042 -0.00074 2.10907 D16 1.08997 -0.00001 0.00048 -0.00042 0.00006 1.09003 D17 -2.04484 -0.00004 -0.00034 -0.00065 -0.00100 -2.04584 D18 -1.00439 0.00002 0.00054 -0.00008 0.00046 -1.00392 D19 2.14399 -0.00001 -0.00028 -0.00031 -0.00059 2.14340 D20 -3.06897 0.00002 0.00065 -0.00020 0.00045 -3.06852 D21 0.07940 -0.00001 -0.00017 -0.00043 -0.00060 0.07880 D22 -0.00562 -0.00002 0.00004 -0.00049 -0.00045 -0.00607 D23 3.13864 0.00001 0.00021 0.00026 0.00047 3.13911 D24 -3.14016 -0.00005 -0.00082 -0.00072 -0.00155 3.14148 D25 0.00410 -0.00002 -0.00064 0.00002 -0.00062 0.00348 D26 0.01146 0.00001 0.00032 -0.00076 -0.00044 0.01102 D27 -3.13034 -0.00006 -0.00088 -0.00084 -0.00172 -3.13207 D28 3.13484 0.00005 0.00115 -0.00008 0.00107 3.13591 D29 -0.00697 -0.00003 -0.00005 -0.00017 -0.00022 -0.00718 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004222 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-3.457933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484875 1.927180 0.369861 2 1 0 -2.349144 2.598758 -0.470626 3 1 0 -3.554344 1.811875 0.527584 4 6 0 -1.881838 0.538905 0.021015 5 1 0 -2.270112 0.228077 -0.945190 6 1 0 -0.805580 0.629822 -0.066566 7 6 0 -2.236526 -0.503417 1.053233 8 1 0 -3.288745 -0.710335 1.155728 9 6 0 -1.849182 2.519243 1.603028 10 1 0 -1.925000 1.924012 2.495074 11 6 0 -1.216533 3.673088 1.635569 12 1 0 -1.116616 4.291991 0.762533 13 1 0 -0.772333 4.048996 2.537643 14 6 0 -1.369693 -1.143699 1.809328 15 1 0 -0.312964 -0.963961 1.735345 16 1 0 -1.679558 -1.875756 2.530706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084370 0.000000 3 H 1.087169 1.751604 0.000000 4 C 1.553272 2.168659 2.162023 0.000000 5 H 2.159267 2.419005 2.515299 1.086703 0.000000 6 H 2.166481 2.534278 3.050569 1.083636 1.754489 7 C 2.537021 3.458080 2.715424 1.509209 2.128357 8 H 2.867103 3.804993 2.612786 2.197171 2.516364 9 C 1.508425 2.134556 2.136475 2.534871 3.452541 10 H 2.197726 3.070922 2.557021 2.835728 3.851067 11 C 2.501780 2.621650 3.187021 3.587829 4.431529 12 H 2.760190 2.430399 3.485497 3.901418 4.556562 13 H 3.483415 3.693130 4.096905 4.459277 5.382647 14 C 3.570153 4.490379 3.892427 2.508289 3.206228 15 H 3.865287 4.658895 4.435144 2.767472 3.526564 16 H 4.447483 5.429329 4.596297 3.488560 4.105694 6 7 8 9 10 6 H 0.000000 7 C 2.141445 0.000000 8 H 3.075082 1.077257 0.000000 9 C 2.728839 3.096576 3.564070 0.000000 10 H 3.080589 2.840487 3.254755 1.075079 0.000000 11 C 3.511071 4.338513 4.872238 1.316306 2.073630 12 H 3.767709 4.933015 5.467724 2.094211 3.043437 13 H 4.298112 5.007175 5.558170 2.091232 2.417853 14 C 2.642457 1.316450 2.073103 3.699948 3.192094 15 H 2.455544 2.092240 3.042294 3.809224 3.393558 16 H 3.713163 2.091998 2.416247 4.495039 3.807853 11 12 13 14 15 11 C 0.000000 12 H 1.074810 0.000000 13 H 1.073479 1.824443 0.000000 14 C 4.822353 5.541349 5.277439 0.000000 15 H 4.725316 5.405298 5.097494 1.074456 0.000000 16 H 5.639621 6.440841 5.993813 1.073456 1.825252 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 0.702860 0.958157 0.262590 2 1 0 1.362821 1.659497 -0.235840 3 1 0 0.536070 1.326031 1.271940 4 6 0 -0.659577 0.916322 -0.482172 5 1 0 -1.010062 1.936227 -0.615881 6 1 0 -0.515324 0.482620 -1.464700 7 6 0 -1.696957 0.135510 0.287169 8 1 0 -1.955486 0.539654 1.251696 9 6 0 1.352438 -0.402140 0.317217 10 1 0 0.772862 -1.174071 0.790512 11 6 0 2.537696 -0.683526 -0.181427 12 1 0 3.142543 0.061226 -0.665909 13 1 0 2.954696 -1.671104 -0.125222 14 6 0 -2.275915 -0.969667 -0.132873 15 1 0 -2.043697 -1.402149 -1.088639 16 1 0 -3.007698 -1.485873 0.459017 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078641 1.9302667 1.6596822 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 217.6670162878 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= 9.80D-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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000017 0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000039901 -0.000018334 -0.000010561 2 1 -0.000002730 -0.000006957 0.000003405 3 1 0.000005308 -0.000003252 0.000002215 4 6 -0.000019751 -0.000000766 -0.000022444 5 1 0.000006126 0.000003226 -0.000010212 6 1 -0.000009500 0.000010802 -0.000003961 7 6 -0.000015535 0.000012741 -0.000000622 8 1 0.000001799 -0.000002915 0.000006866 9 6 -0.000035392 0.000036055 0.000009685 10 1 0.000004503 -0.000000914 -0.000004019 11 6 0.000011564 0.000000831 0.000005981 12 1 -0.000008014 0.000000634 0.000003981 13 1 0.000010151 -0.000003018 0.000000420 14 6 0.000001451 -0.000046910 0.000006824 15 1 0.000005709 0.000011426 0.000007646 16 1 0.000004411 0.000007351 0.000004795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046910 RMS 0.000014066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035609 RMS 0.000009931 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.00D-07 DEPred=-3.46D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 7.41D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00278 0.00341 0.01292 0.01702 Eigenvalues --- 0.02669 0.02748 0.03025 0.03895 0.04381 Eigenvalues --- 0.04818 0.05323 0.05385 0.08366 0.09157 Eigenvalues --- 0.12685 0.12886 0.14743 0.15974 0.15992 Eigenvalues --- 0.16024 0.16138 0.16284 0.18650 0.22049 Eigenvalues --- 0.22316 0.22884 0.26611 0.28462 0.31951 Eigenvalues --- 0.37026 0.37111 0.37190 0.37225 0.37230 Eigenvalues --- 0.37233 0.37238 0.37321 0.37452 0.38172 Eigenvalues --- 0.56075 0.61790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.52540839D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.71395 0.18694 0.08692 0.01175 0.00045 Iteration 1 RMS(Cart)= 0.00017131 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 -0.00001 0.00001 -0.00003 -0.00001 2.04915 R2 2.05445 0.00000 0.00002 -0.00002 0.00000 2.05445 R3 2.93526 0.00000 -0.00012 0.00008 -0.00005 2.93521 R4 2.85051 0.00002 0.00009 -0.00005 0.00004 2.85055 R5 2.05357 0.00001 0.00000 0.00001 0.00001 2.05358 R6 2.04778 -0.00001 0.00001 -0.00002 -0.00001 2.04776 R7 2.85199 0.00003 0.00010 -0.00002 0.00008 2.85207 R8 2.03572 0.00000 0.00004 -0.00004 0.00000 2.03572 R9 2.48773 0.00003 0.00002 0.00001 0.00003 2.48776 R10 2.03160 0.00000 0.00000 0.00000 -0.00001 2.03160 R11 2.48746 0.00001 -0.00001 0.00002 0.00001 2.48747 R12 2.03110 0.00000 -0.00001 0.00000 -0.00001 2.03109 R13 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R14 2.03043 0.00001 0.00001 0.00001 0.00002 2.03044 R15 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02853 A1 1.87682 0.00001 -0.00006 0.00004 -0.00002 1.87680 A2 1.90802 -0.00001 0.00007 -0.00008 -0.00001 1.90801 A3 1.91539 -0.00001 -0.00009 0.00011 0.00003 1.91542 A4 1.89621 -0.00001 -0.00001 -0.00006 -0.00007 1.89614 A5 1.91515 -0.00001 -0.00005 -0.00003 -0.00008 1.91508 A6 1.95067 0.00004 0.00013 0.00001 0.00014 1.95081 A7 1.89295 0.00000 0.00006 -0.00004 0.00001 1.89297 A8 1.90578 -0.00001 -0.00002 -0.00007 -0.00009 1.90570 A9 1.95242 0.00000 -0.00001 0.00003 0.00002 1.95244 A10 1.88284 0.00000 -0.00006 0.00001 -0.00005 1.88279 A11 1.90349 0.00000 0.00004 0.00003 0.00007 1.90357 A12 1.92478 0.00001 -0.00001 0.00004 0.00003 1.92481 A13 2.01228 0.00000 0.00000 0.00003 0.00002 2.01231 A14 2.18215 0.00001 0.00002 0.00001 0.00003 2.18218 A15 2.08874 -0.00001 -0.00001 -0.00004 -0.00005 2.08868 A16 2.01673 -0.00001 0.00000 -0.00005 -0.00005 2.01668 A17 2.17344 0.00002 0.00002 0.00004 0.00007 2.17350 A18 2.09291 -0.00001 -0.00002 0.00000 -0.00002 2.09289 A19 2.12864 0.00000 -0.00003 0.00002 0.00000 2.12863 A20 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A21 2.02914 0.00000 0.00003 -0.00002 0.00000 2.02914 A22 2.12550 0.00000 0.00003 -0.00005 -0.00003 2.12547 A23 2.12655 0.00001 -0.00003 0.00007 0.00003 2.12658 A24 2.03113 0.00000 0.00001 -0.00001 -0.00001 2.03113 D1 -0.87753 0.00001 -0.00004 0.00011 0.00006 -0.87746 D2 1.17002 0.00000 -0.00009 0.00006 -0.00003 1.16999 D3 -2.97764 0.00000 -0.00013 0.00008 -0.00005 -2.97769 D4 1.16590 0.00000 -0.00009 0.00008 0.00000 1.16590 D5 -3.06974 -0.00001 -0.00014 0.00004 -0.00010 -3.06984 D6 -0.93421 0.00000 -0.00017 0.00006 -0.00011 -0.93433 D7 -3.00156 0.00000 -0.00007 0.00001 -0.00006 -3.00162 D8 -0.95401 -0.00001 -0.00012 -0.00004 -0.00016 -0.95417 D9 1.18151 -0.00001 -0.00015 -0.00002 -0.00017 1.18134 D10 -3.13624 0.00000 0.00010 0.00020 0.00029 -3.13595 D11 -0.01070 -0.00001 -0.00012 0.00006 -0.00007 -0.01077 D12 1.08825 0.00001 0.00025 0.00009 0.00034 1.08860 D13 -2.06939 0.00000 0.00003 -0.00005 -0.00001 -2.06941 D14 -1.01646 0.00001 0.00021 0.00019 0.00039 -1.01607 D15 2.10907 0.00000 -0.00001 0.00005 0.00004 2.10911 D16 1.09003 0.00001 -0.00008 0.00031 0.00023 1.09026 D17 -2.04584 0.00001 -0.00002 0.00020 0.00018 -2.04566 D18 -1.00392 0.00000 -0.00017 0.00033 0.00016 -1.00377 D19 2.14340 0.00000 -0.00011 0.00022 0.00010 2.14350 D20 -3.06852 0.00000 -0.00012 0.00027 0.00015 -3.06837 D21 0.07880 0.00000 -0.00006 0.00016 0.00010 0.07890 D22 -0.00607 0.00001 0.00013 0.00014 0.00027 -0.00580 D23 3.13911 -0.00001 -0.00009 -0.00007 -0.00016 3.13895 D24 3.14148 0.00001 0.00019 0.00002 0.00021 -3.14149 D25 0.00348 -0.00001 -0.00003 -0.00019 -0.00022 0.00326 D26 0.01102 0.00001 0.00021 0.00022 0.00043 0.01145 D27 -3.13207 0.00001 0.00026 0.00006 0.00033 -3.13174 D28 3.13591 0.00000 -0.00002 0.00008 0.00006 3.13596 D29 -0.00718 0.00000 0.00004 -0.00008 -0.00005 -0.00723 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.374935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5337 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3213 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7438 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6451 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7303 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.765 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4583 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1934 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8655 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8786 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.0622 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.2818 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2954 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.0281 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6757 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5502 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.5287 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9148 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9619 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7768 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2612 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7821 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8422 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3754 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2787 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.0371 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -170.6064 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.8011 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.8832 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -53.5266 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -171.9767 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -54.661 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.6956 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -179.6933 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -0.6131 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 62.3522 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -118.5676 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -58.2391 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 120.8411 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.454 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -117.2178 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.5206 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 122.8076 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -175.8133 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 4.5148 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.3479 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.858 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -180.0064 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1995 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.6317 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.4542 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.6743 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.4117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484875 1.927180 0.369861 2 1 0 -2.349144 2.598758 -0.470626 3 1 0 -3.554344 1.811875 0.527584 4 6 0 -1.881838 0.538905 0.021015 5 1 0 -2.270112 0.228077 -0.945190 6 1 0 -0.805580 0.629822 -0.066566 7 6 0 -2.236526 -0.503417 1.053233 8 1 0 -3.288745 -0.710335 1.155728 9 6 0 -1.849182 2.519243 1.603028 10 1 0 -1.925000 1.924012 2.495074 11 6 0 -1.216533 3.673088 1.635569 12 1 0 -1.116616 4.291991 0.762533 13 1 0 -0.772333 4.048996 2.537643 14 6 0 -1.369693 -1.143699 1.809328 15 1 0 -0.312964 -0.963961 1.735345 16 1 0 -1.679558 -1.875756 2.530706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084370 0.000000 3 H 1.087169 1.751604 0.000000 4 C 1.553272 2.168659 2.162023 0.000000 5 H 2.159267 2.419005 2.515299 1.086703 0.000000 6 H 2.166481 2.534278 3.050569 1.083636 1.754489 7 C 2.537021 3.458080 2.715424 1.509209 2.128357 8 H 2.867103 3.804993 2.612786 2.197171 2.516364 9 C 1.508425 2.134556 2.136475 2.534871 3.452541 10 H 2.197726 3.070922 2.557021 2.835728 3.851067 11 C 2.501780 2.621650 3.187021 3.587829 4.431529 12 H 2.760190 2.430399 3.485497 3.901418 4.556562 13 H 3.483415 3.693130 4.096905 4.459277 5.382647 14 C 3.570153 4.490379 3.892427 2.508289 3.206228 15 H 3.865287 4.658895 4.435144 2.767472 3.526564 16 H 4.447483 5.429329 4.596297 3.488560 4.105694 6 7 8 9 10 6 H 0.000000 7 C 2.141445 0.000000 8 H 3.075082 1.077257 0.000000 9 C 2.728839 3.096576 3.564070 0.000000 10 H 3.080589 2.840487 3.254755 1.075079 0.000000 11 C 3.511071 4.338513 4.872238 1.316306 2.073630 12 H 3.767709 4.933015 5.467724 2.094211 3.043437 13 H 4.298112 5.007175 5.558170 2.091232 2.417853 14 C 2.642457 1.316450 2.073103 3.699948 3.192094 15 H 2.455544 2.092240 3.042294 3.809224 3.393558 16 H 3.713163 2.091998 2.416247 4.495039 3.807853 11 12 13 14 15 11 C 0.000000 12 H 1.074810 0.000000 13 H 1.073479 1.824443 0.000000 14 C 4.822353 5.541349 5.277439 0.000000 15 H 4.725316 5.405298 5.097494 1.074456 0.000000 16 H 5.639621 6.440841 5.993813 1.073456 1.825252 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 0.702860 0.958157 0.262590 2 1 0 1.362821 1.659497 -0.235840 3 1 0 0.536070 1.326031 1.271940 4 6 0 -0.659577 0.916322 -0.482172 5 1 0 -1.010062 1.936227 -0.615881 6 1 0 -0.515324 0.482620 -1.464700 7 6 0 -1.696957 0.135510 0.287169 8 1 0 -1.955486 0.539654 1.251696 9 6 0 1.352438 -0.402140 0.317217 10 1 0 0.772862 -1.174071 0.790512 11 6 0 2.537696 -0.683526 -0.181427 12 1 0 3.142543 0.061226 -0.665909 13 1 0 2.954696 -1.671104 -0.125222 14 6 0 -2.275915 -0.969667 -0.132873 15 1 0 -2.043697 -1.402149 -1.088639 16 1 0 -3.007698 -1.485873 0.459017 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078641 1.9302667 1.6596822 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16831 -11.16780 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65286 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86677 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08679 1.10364 1.11574 1.11998 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53739 1.59664 1.63878 1.66022 Alpha virt. eigenvalues -- 1.73928 1.77061 2.01323 2.08160 2.33008 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462628 0.393969 0.383754 0.248865 -0.044837 -0.041330 2 H 0.393969 0.491666 -0.023282 -0.037506 -0.002193 -0.000744 3 H 0.383754 -0.023282 0.514230 -0.048707 -0.000456 0.003156 4 C 0.248865 -0.037506 -0.048707 5.456015 0.386849 0.388738 5 H -0.044837 -0.002193 -0.000456 0.386849 0.503838 -0.021915 6 H -0.041330 -0.000744 0.003156 0.388738 -0.021915 0.489401 7 C -0.091483 0.003525 -0.001454 0.270133 -0.048707 -0.048861 8 H 0.000037 -0.000037 0.001979 -0.040636 -0.000654 0.002209 9 C 0.265643 -0.050614 -0.048362 -0.090508 0.004087 -0.000315 10 H -0.039526 0.002172 -0.000048 -0.001726 0.000020 0.000339 11 C -0.080378 0.001973 0.000664 0.000541 -0.000026 0.000863 12 H -0.001841 0.002397 0.000083 0.000013 -0.000001 0.000046 13 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 14 C 0.000615 -0.000048 0.000180 -0.078916 0.001060 0.001850 15 H 0.000001 0.000000 0.000006 -0.001786 0.000055 0.002248 16 H -0.000071 0.000001 0.000000 0.002580 -0.000063 0.000054 7 8 9 10 11 12 1 C -0.091483 0.000037 0.265643 -0.039526 -0.080378 -0.001841 2 H 0.003525 -0.000037 -0.050614 0.002172 0.001973 0.002397 3 H -0.001454 0.001979 -0.048362 -0.000048 0.000664 0.000083 4 C 0.270133 -0.040636 -0.090508 -0.001726 0.000541 0.000013 5 H -0.048707 -0.000654 0.004087 0.000020 -0.000026 -0.000001 6 H -0.048861 0.002209 -0.000315 0.000339 0.000863 0.000046 7 C 5.288933 0.397759 -0.000168 0.004259 0.000198 -0.000001 8 H 0.397759 0.460400 0.000154 0.000078 0.000000 0.000000 9 C -0.000168 0.000154 5.290761 0.394988 0.544568 -0.054819 10 H 0.004259 0.000078 0.394988 0.441861 -0.038964 0.002189 11 C 0.000198 0.000000 0.544568 -0.038964 5.195734 0.399799 12 H -0.000001 0.000000 -0.054819 0.002189 0.399799 0.472546 13 H 0.000001 0.000000 -0.051774 -0.001940 0.396777 -0.021972 14 C 0.541983 -0.041050 0.000110 0.001673 0.000054 0.000000 15 H -0.054379 0.002298 0.000066 0.000050 0.000004 0.000000 16 H -0.051583 -0.002096 0.000002 0.000035 0.000000 0.000000 13 14 15 16 1 C 0.002671 0.000615 0.000001 -0.000071 2 H 0.000058 -0.000048 0.000000 0.000001 3 H -0.000066 0.000180 0.000006 0.000000 4 C -0.000070 -0.078916 -0.001786 0.002580 5 H 0.000001 0.001060 0.000055 -0.000063 6 H -0.000011 0.001850 0.002248 0.000054 7 C 0.000001 0.541983 -0.054379 -0.051583 8 H 0.000000 -0.041050 0.002298 -0.002096 9 C -0.051774 0.000110 0.000066 0.000002 10 H -0.001940 0.001673 0.000050 0.000035 11 C 0.396777 0.000054 0.000004 0.000000 12 H -0.021972 0.000000 0.000000 0.000000 13 H 0.467848 0.000000 0.000000 0.000000 14 C 0.000000 5.195646 0.399413 0.395996 15 H 0.000000 0.399413 0.464946 -0.021369 16 H 0.000000 0.395996 -0.021369 0.466354 Mulliken charges: 1 1 C -0.458719 2 H 0.218664 3 H 0.218323 4 C -0.453878 5 H 0.222942 6 H 0.224271 7 C -0.210156 8 H 0.219559 9 C -0.203819 10 H 0.234542 11 C -0.421809 12 H 0.201563 13 H 0.208477 14 C -0.418567 15 H 0.208447 16 H 0.210161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021732 4 C -0.006665 7 C 0.009403 9 C 0.030722 11 C -0.011769 14 C 0.000041 Electronic spatial extent (au): = 772.0061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2970 Z= 0.0517 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0487 YY= -37.4390 ZZ= -39.2176 XY= 0.8897 XZ= -2.1005 YZ= 0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4628 ZZ= -0.3158 XY= 0.8897 XZ= -2.1005 YZ= 0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7448 YYY= -0.4713 ZZZ= 0.0854 XYY= 0.1316 XXY= -4.9272 XXZ= -1.0549 XZZ= -4.0051 YZZ= 0.8148 YYZ= -0.1310 XYZ= -1.8116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7952 YYYY= -212.8864 ZZZZ= -90.0119 XXXY= 11.2188 XXXZ= -30.2837 YYYX= -2.8083 YYYZ= -1.4230 ZZZX= -2.5776 ZZZY= 2.9708 XXYY= -148.5237 XXZZ= -145.8632 YYZZ= -50.9576 XXYZ= -1.3005 YYXZ= 0.0250 ZZXY= 3.3539 N-N= 2.176670162878D+02 E-N=-9.735510322200D+02 KE= 2.312812247129D+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,-2.4848750218,1.9271801767,0.3698611023|H,-2.349143 9871,2.5987583999,-0.4706261939|H,-3.5543442773,1.8118751632,0.5275841 122|C,-1.8818379921,0.538905359,0.0210150458|H,-2.2701123366,0.2280774 035,-0.9451901265|H,-0.8055801652,0.629821837,-0.0665664495|C,-2.23652 64215,-0.5034167153,1.0532325722|H,-3.2887445459,-0.7103348291,1.15572 80897|C,-1.8491821664,2.5192431962,1.6030282917|H,-1.9249997954,1.9240 118443,2.4950742028|C,-1.2165330651,3.6730877755,1.6355693948|H,-1.116 6164457,4.2919907405,0.7625326424|H,-0.7723330163,4.048996286,2.537642 9348|C,-1.3696931333,-1.1436989506,1.8093281393|H,-0.3129640303,-0.963 9610396,1.735344658|H,-1.67955762,-1.8757556571,2.530705554||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=5.063e-009|RMSF=1.407e- 005|Dipole=-0.0769168,-0.0566484,-0.0940681|Quadrupole=0.2756713,-0.90 07226,0.6250513,0.9847532,0.5731247,-1.3915122|PG=C01 [X(C6H10)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:28:06 2015.