Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5464. 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 01-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06674 2.75803 -0.28196 H -1.98042 2.95971 -0.801 C -0.27848 3.78239 0.12533 H -0.56979 4.79286 -0.07213 H 0.63521 3.58072 0.64437 C -0.64746 1.30371 0.00223 H -1.52101 0.69555 0.11157 H -0.05725 0.93717 -0.81153 C 0.17962 1.25223 1.30026 H 0.47094 0.24176 1.49772 H -0.41059 1.61878 2.11402 C 1.43688 2.12752 1.1429 H 2.33291 1.87675 1.67124 C 1.40841 3.21539 0.33525 H 0.51238 3.46616 -0.19309 H 2.28196 3.82355 0.22591 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 -1.066737 2.758028 -0.281964 2 1 0 -1.980424 2.959706 -0.801004 3 6 0 -0.278477 3.782394 0.125331 4 1 0 -0.569794 4.792861 -0.072128 5 1 0 0.635211 3.580715 0.644368 6 6 0 -0.647459 1.303710 0.002229 7 1 0 -1.521010 0.695553 0.111565 8 1 0 -0.057252 0.937167 -0.811528 9 6 0 0.179620 1.252232 1.300262 10 1 0 0.470936 0.241764 1.497721 11 1 0 -0.410588 1.618775 2.114019 12 6 0 1.436879 2.127523 1.142900 13 1 0 2.332907 1.876752 1.671244 14 6 0 1.408411 3.215392 0.335250 15 1 0 0.512383 3.466163 -0.193095 16 1 0 2.281962 3.823548 0.225913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.483995 3.327561 4.210284 3.641062 8 H 2.148263 2.790944 3.003658 3.959267 3.096367 9 C 2.514809 3.463607 2.827019 3.870547 2.461625 10 H 3.444314 4.322095 3.870547 4.925447 3.450187 11 H 2.732978 3.572092 2.941697 3.857384 2.665104 12 C 2.948875 4.018613 2.591620 3.550642 1.732909 13 H 4.018613 5.088185 3.583385 4.468637 2.615366 14 C 2.591620 3.583385 1.791968 2.562745 0.909315 15 H 1.732909 2.615366 0.909317 1.716353 0.854138 16 H 3.550642 4.468637 2.562745 3.026699 1.716351 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.463607 4.322095 3.572092 2.272510 2.483995 14 C 2.827019 3.870547 2.941697 2.509019 3.327561 15 H 2.461624 3.450187 2.665102 2.691159 3.641061 16 H 3.870547 4.925447 3.857383 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 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 -1.474430 -0.040810 0.004698 2 1 0 -2.544041 -0.014312 0.016096 3 6 0 -0.828512 -1.180886 -0.341108 4 1 0 -1.388138 -2.054538 -0.602743 5 1 0 0.241099 -1.207385 -0.352503 6 6 0 -0.668987 1.216595 0.381255 7 1 0 -1.228613 2.090247 0.119621 8 1 0 -0.479368 1.216595 1.434320 9 6 0 0.668988 1.216595 -0.381255 10 1 0 1.228614 2.090246 -0.119621 11 1 0 0.479368 1.216595 -1.434320 12 6 0 1.474430 -0.040810 -0.004698 13 1 0 2.544041 -0.014312 -0.016096 14 6 0 0.828512 -1.180887 0.341108 15 1 0 -0.241099 -1.207384 0.352506 16 1 0 1.388138 -2.054538 0.602743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373041 2.6292970 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 243.2857684708 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= 4.57D-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=4724934. 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) = -231.009837394 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484743 0.412172 0.526017 -0.028927 -0.005553 0.309622 2 H 0.412172 0.422575 -0.041535 -0.003487 0.002209 -0.025382 3 C 0.526017 -0.041535 6.670531 0.337460 0.656750 -0.131918 4 H -0.028927 -0.003487 0.337460 0.400725 -0.033573 0.002787 5 H -0.005553 0.002209 0.656750 -0.033573 0.989376 -0.013654 6 C 0.309622 -0.025382 -0.131918 0.002787 -0.013654 5.473728 7 H -0.040888 -0.000976 0.004917 -0.000079 0.000388 0.377189 8 H -0.057976 0.000319 -0.004262 0.000050 -0.000915 0.391505 9 C -0.103940 0.002461 0.030684 -0.000568 0.020809 0.210389 10 H 0.004551 -0.000044 -0.001362 0.000008 -0.000690 -0.033481 11 H -0.007446 0.000196 0.011675 -0.000124 0.004336 -0.054040 12 C 0.023437 -0.000165 -0.108051 0.002212 -0.146138 -0.103940 13 H -0.000165 0.000000 -0.000621 0.000002 -0.002575 0.002461 14 C -0.108051 -0.000621 -0.797761 0.025018 -0.481888 0.030684 15 H -0.146138 -0.002575 -0.481884 0.021145 -0.459111 0.020809 16 H 0.002212 0.000002 0.025018 -0.001514 0.021145 -0.000568 7 8 9 10 11 12 1 C -0.040888 -0.057976 -0.103940 0.004551 -0.007446 0.023437 2 H -0.000976 0.000319 0.002461 -0.000044 0.000196 -0.000165 3 C 0.004917 -0.004262 0.030684 -0.001362 0.011675 -0.108051 4 H -0.000079 0.000050 -0.000568 0.000008 -0.000124 0.002212 5 H 0.000388 -0.000915 0.020809 -0.000690 0.004336 -0.146138 6 C 0.377189 0.391505 0.210389 -0.033481 -0.054040 -0.103940 7 H 0.502183 -0.025563 -0.033481 -0.003746 0.000467 0.004551 8 H -0.025563 0.503203 -0.054040 0.000467 0.002980 -0.007446 9 C -0.033481 -0.054040 5.473727 0.377190 0.391505 0.309623 10 H -0.003746 0.000467 0.377190 0.502183 -0.025563 -0.040888 11 H 0.000467 0.002980 0.391505 -0.025563 0.503203 -0.057976 12 C 0.004551 -0.007446 0.309623 -0.040888 -0.057976 5.484742 13 H -0.000044 0.000196 -0.025382 -0.000976 0.000319 0.412172 14 C -0.001362 0.011675 -0.131918 0.004917 -0.004262 0.526017 15 H -0.000690 0.004336 -0.013654 0.000388 -0.000915 -0.005553 16 H 0.000008 -0.000124 0.002787 -0.000079 0.000050 -0.028927 13 14 15 16 1 C -0.000165 -0.108051 -0.146138 0.002212 2 H 0.000000 -0.000621 -0.002575 0.000002 3 C -0.000621 -0.797761 -0.481884 0.025018 4 H 0.000002 0.025018 0.021145 -0.001514 5 H -0.002575 -0.481888 -0.459111 0.021145 6 C 0.002461 0.030684 0.020809 -0.000568 7 H -0.000044 -0.001362 -0.000690 0.000008 8 H 0.000196 0.011675 0.004336 -0.000124 9 C -0.025382 -0.131918 -0.013654 0.002787 10 H -0.000976 0.004917 0.000388 -0.000079 11 H 0.000319 -0.004262 -0.000915 0.000050 12 C 0.412172 0.526017 -0.005553 -0.028927 13 H 0.422575 -0.041535 0.002209 -0.003487 14 C -0.041535 6.670537 0.656750 0.337460 15 H 0.002209 0.656750 0.989372 -0.033573 16 H -0.003487 0.337460 -0.033573 0.400725 Mulliken charges: 1 1 C -0.263671 2 H 0.234850 3 C -0.695658 4 H 0.278866 5 H 0.449085 6 C -0.456191 7 H 0.217125 8 H 0.235596 9 C -0.456191 10 H 0.217125 11 H 0.235596 12 C -0.263671 13 H 0.234849 14 C -0.695660 15 H 0.449083 16 H 0.278866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028822 3 C 0.032291 6 C -0.003469 9 C -0.003469 12 C -0.028821 14 C 0.032290 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= -1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2872 YYYY= -294.5711 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= 3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8032 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= 5.9512 ZZXY= 0.0000 N-N= 2.432857684708D+02 E-N=-1.024390567459D+03 KE= 2.328571959907D+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 -0.024778151 -0.027295896 0.019116502 2 1 0.005293036 0.000864691 -0.009722766 3 6 -0.445378205 0.159877209 0.104806695 4 1 0.012602589 0.005808612 -0.003722742 5 1 -0.273571136 0.183881342 0.289377956 6 6 -0.019195180 0.032298233 0.004490675 7 1 -0.009764181 -0.007506330 -0.004502901 8 1 0.008285243 -0.005169443 -0.008199298 9 6 0.034346648 0.009823233 -0.012474369 10 1 0.003488657 -0.009939768 0.007809648 11 1 -0.008677317 0.004079502 0.008405882 12 6 0.000187516 -0.041066994 -0.006158821 13 1 -0.002446076 0.007049852 0.008222587 14 6 0.432913564 -0.194538406 -0.098238087 15 1 0.292475343 -0.131317708 -0.299339950 16 1 -0.005782349 0.013151871 0.000128990 ------------------------------------------------------------------- Cartesian Forces: Max 0.445378205 RMS 0.134027496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127896545 RMS 0.434913459 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=-3.52775939D+00 EMin= 2.36824106D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431943 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331833 RMS(Int)= 0.00078908 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R2 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R3 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R4 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R5 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R6 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R7 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R8 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R9 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R10 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R11 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R12 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R13 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R14 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R15 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 A1 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A2 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A3 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A4 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A5 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A6 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A7 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A8 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A9 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A12 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A13 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A14 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A15 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A16 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A17 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A18 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A19 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A20 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A23 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 D2 -3.14159 -0.49355 0.00000 -0.05718 -0.05717 3.08442 D3 -3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D4 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02213 D5 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D6 1.57080 -0.26898 0.00000 -0.03145 -0.03274 1.53805 D7 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D8 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D9 -1.57080 -0.57060 0.00000 -0.06649 -0.06779 -1.63858 D10 0.52360 -0.57328 0.00000 -0.06609 -0.06421 0.45939 D11 3.14159 -0.67499 0.00000 -0.07804 -0.07746 3.06414 D12 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D13 -1.04720 -1.12790 0.00000 -0.12976 -0.12796 -1.17516 D14 1.04720 -0.22208 0.00000 -0.02633 -0.02695 1.02025 D15 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D16 -3.14159 -0.67499 0.00000 -0.07804 -0.07746 3.06414 D17 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D18 3.14159 0.00341 0.00000 -0.00080 -0.00197 3.13962 D19 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D20 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D21 0.52360 -0.57328 0.00000 -0.06609 -0.06421 0.45939 D22 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D23 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D24 1.57080 -0.26898 0.00000 -0.03145 -0.03274 1.53805 D25 -1.57080 -0.57060 0.00000 -0.06649 -0.06779 -1.63858 D26 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02213 D27 -3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D28 3.14159 -0.49354 0.00000 -0.05718 -0.05717 3.08442 D29 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 Item Value Threshold Converged? Maximum Force 1.127897 0.000450 NO RMS Force 0.434913 0.000300 NO Maximum Displacement 1.130070 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440702D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224695 2.772707 -0.276070 2 1 0 -2.156720 2.825760 -0.799002 3 6 0 -0.672943 3.951342 0.096371 4 1 0 -1.167801 4.866311 -0.154976 5 1 0 0.224909 3.984723 0.664195 6 6 0 -0.667099 1.340099 0.014344 7 1 0 -1.541338 0.732036 0.125132 8 1 0 -0.063601 0.971713 -0.789699 9 6 0 0.215946 1.262230 1.279355 10 1 0 0.507685 0.250933 1.475501 11 1 0 -0.386875 1.632499 2.083041 12 6 0 1.568132 2.038602 1.151077 13 1 0 2.387126 1.671320 1.733568 14 6 0 1.822968 3.102298 0.353623 15 1 0 1.078666 3.495789 -0.295113 16 1 0 2.802209 3.533923 0.349735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070020 0.000000 3 C 1.353634 2.066451 0.000000 4 H 2.097875 2.357239 1.070153 0.000000 5 H 2.110553 3.025938 1.062863 1.840620 0.000000 6 C 1.564487 2.255591 2.612538 3.565605 2.865663 7 H 2.103702 2.369894 3.334497 4.160555 3.740346 8 H 2.203527 2.796198 3.167745 4.097563 3.357868 9 C 2.603139 3.520474 3.069348 4.118429 2.791142 10 H 3.525405 4.347660 4.121760 5.173724 3.831367 11 H 2.750894 3.586418 3.066875 4.009502 2.814314 12 C 3.221108 4.277493 3.129440 4.145725 2.414268 13 H 4.277493 5.328525 4.152461 5.139267 3.342241 14 C 3.129439 4.152461 2.648891 3.509289 1.851734 15 H 2.414266 3.342239 1.851735 2.635258 1.374129 16 H 4.145725 5.139266 3.509289 4.217934 2.635257 6 7 8 9 10 6 C 0.000000 7 H 1.070657 0.000000 8 H 1.070702 1.754442 0.000000 9 C 1.544696 2.168267 2.107968 0.000000 10 H 2.168267 2.500690 2.444795 1.070657 0.000000 11 H 2.107969 2.444795 2.965430 1.070702 1.754442 12 C 2.603138 3.525405 2.750894 1.564486 2.103702 13 H 3.520473 4.347660 3.586417 2.255591 2.369894 14 C 3.069347 4.121760 3.066875 2.612538 3.334496 15 H 2.791139 3.831364 2.814311 2.865662 3.740345 16 H 4.118428 5.173723 4.009500 3.565605 4.160555 11 12 13 14 15 11 H 0.000000 12 C 2.203527 0.000000 13 H 2.796198 1.070020 0.000000 14 C 3.167745 1.353634 2.066452 0.000000 15 H 3.357868 2.110553 3.025938 1.062863 0.000000 16 H 4.097563 2.097875 2.357239 1.070153 1.840620 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 -1.606456 0.002549 0.114821 2 1 0 -2.648635 0.172154 0.288140 3 6 0 -1.266592 -1.207748 -0.387174 4 1 0 -2.030511 -1.934570 -0.569888 5 1 0 -0.259340 -1.438153 -0.636239 6 6 0 -0.643068 1.194843 0.427766 7 1 0 -1.228980 2.068892 0.230147 8 1 0 -0.318526 1.193827 1.448097 9 6 0 0.643070 1.194843 -0.427766 10 1 0 1.228983 2.068890 -0.230147 11 1 0 0.318528 1.193827 -1.448097 12 6 0 1.606456 0.002547 -0.114821 13 1 0 2.648636 0.172151 -0.288140 14 6 0 1.266590 -1.207749 0.387173 15 1 0 0.259337 -1.438152 0.636241 16 1 0 2.030508 -1.934572 0.569889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311214 3.3585298 2.2093627 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 226.8094234527 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 -0.046686 0.000000 Ang= -5.35 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=4724208. 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) = -231.627572090 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 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 0.027432510 0.022547935 0.015746692 2 1 -0.001662724 -0.005485471 -0.006183356 3 6 -0.053072710 -0.029392849 0.000722676 4 1 -0.001692110 0.003378375 -0.000035084 5 1 -0.036252967 0.018632533 0.013324390 6 6 -0.000830349 0.031262711 0.004292826 7 1 -0.003371516 -0.012364474 0.001892580 8 1 -0.001345765 -0.000278178 -0.014805192 9 6 0.019443950 0.020483511 -0.014100856 10 1 -0.005231980 -0.011553426 0.002640828 11 1 0.002607607 0.003786114 0.014140284 12 6 -0.009263029 0.027963723 -0.025320606 13 1 -0.001369493 -0.002944080 0.007781156 14 6 0.023056363 -0.054053512 0.015093373 15 1 0.038146128 -0.013369588 -0.014321692 16 1 0.003406086 0.001386676 -0.000868016 ------------------------------------------------------------------- Cartesian Forces: Max 0.054053512 RMS 0.018819127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130216906 RMS 0.047380398 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= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22344. Iteration 1 RMS(Cart)= 0.34560031 RMS(Int)= 0.02039782 Iteration 2 RMS(Cart)= 0.04638829 RMS(Int)= 0.00208874 Iteration 3 RMS(Cart)= 0.00113287 RMS(Int)= 0.00205892 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R2 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R3 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R4 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R5 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R6 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R7 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R8 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R9 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R10 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R11 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R12 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R13 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R14 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R15 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 A1 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A2 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A3 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A4 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A5 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A6 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A7 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A8 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A9 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A10 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A11 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A12 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A13 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A14 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A15 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A16 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A17 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A18 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A19 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A20 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A22 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A23 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04106 D2 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01450 D3 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D4 -0.02213 -0.01428 -0.02708 0.00000 -0.02706 -0.04919 D5 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D6 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D7 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D8 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D9 -1.63858 -0.06029 -0.08293 0.00000 -0.08647 -1.72506 D10 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D11 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D12 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D13 -1.17516 -0.10558 -0.15656 0.00000 -0.15176 -1.32692 D14 1.02025 -0.03175 -0.03297 0.00000 -0.03460 0.98565 D15 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D16 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D17 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D18 3.13962 0.00392 -0.00242 0.00000 -0.00558 3.13404 D19 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D20 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D21 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D22 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D23 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D24 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D25 -1.63858 -0.06029 -0.08293 0.00000 -0.08647 -1.72506 D26 -0.02213 -0.01428 -0.02708 0.00000 -0.02706 -0.04920 D27 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D28 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01450 D29 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04106 Item Value Threshold Converged? Maximum Force 0.130217 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.339100 0.001800 NO RMS Displacement 0.379032 0.001200 NO Predicted change in Energy=-7.867597D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399520 2.821320 -0.256609 2 1 0 -2.325787 2.699985 -0.778434 3 6 0 -1.160405 4.111767 0.066982 4 1 0 -1.860601 4.858371 -0.245968 5 1 0 -0.353884 4.405962 0.678672 6 6 0 -0.678787 1.427466 0.026177 7 1 0 -1.555692 0.822134 0.138607 8 1 0 -0.060577 1.058901 -0.767685 9 6 0 0.277591 1.313743 1.241199 10 1 0 0.572897 0.302222 1.435228 11 1 0 -0.337977 1.689654 2.033669 12 6 0 1.731869 1.959162 1.137459 13 1 0 2.438594 1.470165 1.774967 14 6 0 2.304658 2.925827 0.386054 15 1 0 1.787288 3.435476 -0.378000 16 1 0 3.346904 3.130129 0.518766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070045 0.000000 3 C 1.351717 2.016425 0.000000 4 H 2.088608 2.271243 1.070340 0.000000 5 H 2.116410 2.986958 1.054131 1.824782 0.000000 6 C 1.594444 2.231437 2.727470 3.638936 3.066391 7 H 2.043852 2.227181 3.314072 4.065966 3.818356 8 H 2.271583 2.797222 3.350565 4.236537 3.657978 9 C 2.707197 3.574655 3.357910 4.398626 3.205778 10 H 3.619199 4.364853 4.403303 5.432019 4.274575 11 H 2.766390 3.588883 3.226589 4.189975 3.035555 12 C 3.534450 4.547970 3.760968 4.819245 3.247720 13 H 4.547971 5.543613 4.779966 5.834998 4.197464 14 C 3.760967 4.779964 3.676265 4.635036 3.056841 15 H 3.247717 4.197461 3.056840 3.917799 2.577405 16 H 4.819243 5.834996 4.635036 5.539832 3.917800 6 7 8 9 10 6 C 0.000000 7 H 1.071461 0.000000 8 H 1.071561 1.764311 0.000000 9 C 1.550441 2.195066 2.053026 0.000000 10 H 2.195066 2.546061 2.413852 1.071461 0.000000 11 H 2.053026 2.413852 2.884855 1.071561 1.764311 12 C 2.707196 3.619198 2.766389 1.594444 2.043852 13 H 3.574655 4.364853 3.588882 2.231438 2.227182 14 C 3.357908 4.403301 3.226587 2.727470 3.314071 15 H 3.205775 4.274571 3.035551 3.066389 3.818354 16 H 4.398624 5.432017 4.189973 3.638935 4.065966 11 12 13 14 15 11 H 0.000000 12 C 2.271583 0.000000 13 H 2.797222 1.070045 0.000000 14 C 3.350564 1.351717 2.016425 0.000000 15 H 3.657977 2.116410 2.986958 1.054131 0.000000 16 H 4.236537 2.088608 2.271244 1.070340 1.824782 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 -1.754769 0.029983 0.209447 2 1 0 -2.720101 0.359410 0.532879 3 6 0 -1.799589 -1.188291 -0.374453 4 1 0 -2.737670 -1.701541 -0.421437 5 1 0 -0.966338 -1.622167 -0.852612 6 6 0 -0.627640 1.130678 0.455011 7 1 0 -1.233369 2.003374 0.315285 8 1 0 -0.184394 1.126713 1.430592 9 6 0 0.627641 1.130678 -0.455011 10 1 0 1.233372 2.003374 -0.315285 11 1 0 0.184397 1.126714 -1.430593 12 6 0 1.754770 0.029982 -0.209447 13 1 0 2.720102 0.359407 -0.532878 14 6 0 1.799587 -1.188293 0.374452 15 1 0 0.966335 -1.622165 0.852613 16 1 0 2.737667 -1.701544 0.421438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186205 2.3813291 1.7873178 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 215.3047475644 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 -0.040642 0.000000 Ang= -4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.652176059 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 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 0.018934642 0.022426620 0.007281410 2 1 -0.001252835 -0.009411674 -0.008671814 3 6 -0.006338030 -0.053420497 -0.004080400 4 1 -0.000072149 0.002791078 0.000952570 5 1 0.013917225 0.006139870 0.004464851 6 6 0.006814836 0.033509282 -0.001125070 7 1 0.003456478 -0.019644306 0.006299353 8 1 -0.010375299 0.005060776 -0.023721325 9 6 0.015517451 0.028574978 -0.010642430 10 1 -0.015553614 -0.013985974 0.000074937 11 1 0.013971316 0.004936229 0.021826463 12 6 -0.001736660 0.025384351 -0.016343412 13 1 -0.003821037 -0.004693753 0.011345416 14 6 -0.027571669 -0.040849073 0.021947798 15 1 -0.007558393 0.011537270 -0.007815051 16 1 0.001667737 0.001644824 -0.001793295 ------------------------------------------------------------------- Cartesian Forces: Max 0.053420497 RMS 0.016525849 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 0.040824894 RMS 0.014947933 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 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00333 RFO step: Lambda=-3.28537864D-02 EMin= 2.36434037D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15333862 RMS(Int)= 0.00905959 Iteration 2 RMS(Cart)= 0.01103083 RMS(Int)= 0.00165282 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165215 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R2 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R3 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R4 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R5 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R6 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R7 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R8 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R9 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R10 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R11 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R12 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R13 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R14 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R15 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 A1 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A2 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A3 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A4 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A5 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A6 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A7 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A8 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A9 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A10 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A11 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A12 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A13 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A14 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A15 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A16 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A17 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A18 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A19 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A20 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A23 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 -0.04106 0.00086 0.01126 0.03254 0.04433 0.00327 D2 3.01450 0.00480 0.03484 0.08380 0.11916 3.13366 D3 -3.10475 -0.00013 -0.01009 -0.01068 -0.02130 -3.12605 D4 -0.04919 0.00382 0.01348 0.04058 0.05353 0.00434 D5 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D6 1.49445 -0.00464 0.02172 -0.07686 -0.05271 1.44174 D7 -2.67788 0.00379 0.01530 0.05393 0.06686 -2.61102 D8 2.50195 -0.00240 0.03213 0.02463 0.05707 2.55903 D9 -1.72506 -0.00305 0.04308 -0.03148 0.01331 -1.71175 D10 0.38580 0.00539 0.03667 0.09931 0.13287 0.51867 D11 2.97095 0.00368 0.04643 -0.09514 -0.05132 2.91964 D12 0.90356 0.00094 0.03920 -0.06704 -0.02701 0.87655 D13 -1.32692 0.01023 0.07561 -0.09604 -0.02399 -1.35091 D14 0.98565 -0.00288 0.01724 -0.09423 -0.07864 0.90700 D15 -1.08175 -0.00562 0.01001 -0.06613 -0.05434 -1.13609 D16 2.97095 0.00368 0.04643 -0.09513 -0.05132 2.91964 D17 -1.08175 -0.00562 0.01001 -0.06613 -0.05434 -1.13609 D18 3.13404 -0.00836 0.00278 -0.03803 -0.03003 3.10401 D19 0.90356 0.00094 0.03920 -0.06703 -0.02701 0.87655 D20 -2.67788 0.00379 0.01530 0.05393 0.06685 -2.61102 D21 0.38580 0.00539 0.03666 0.09931 0.13287 0.51867 D22 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D23 2.50195 -0.00240 0.03213 0.02463 0.05707 2.55903 D24 1.49445 -0.00464 0.02172 -0.07686 -0.05271 1.44174 D25 -1.72506 -0.00305 0.04308 -0.03148 0.01331 -1.71175 D26 -0.04920 0.00382 0.01348 0.04058 0.05354 0.00434 D27 -3.10475 -0.00013 -0.01009 -0.01068 -0.02130 -3.12605 D28 3.01450 0.00480 0.03484 0.08380 0.11916 3.13366 D29 -0.04106 0.00086 0.01126 0.03254 0.04433 0.00327 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.466345 0.001800 NO RMS Displacement 0.154977 0.001200 NO Predicted change in Energy=-7.164444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391530 2.792700 -0.254795 2 1 0 -2.352259 2.658856 -0.720782 3 6 0 -1.028164 4.037625 -0.003460 4 1 0 -1.696460 4.834508 -0.268237 5 1 0 -0.107105 4.291281 0.458982 6 6 0 -0.674816 1.456675 0.018393 7 1 0 -1.493787 0.781176 0.223793 8 1 0 -0.172890 1.126203 -0.881537 9 6 0 0.293444 1.339650 1.238536 10 1 0 0.489486 0.283391 1.361374 11 1 0 -0.195735 1.705561 2.131748 12 6 0 1.707771 1.943005 1.144132 13 1 0 2.427049 1.405609 1.737347 14 6 0 2.164255 2.977276 0.460796 15 1 0 1.550221 3.577152 -0.163428 16 1 0 3.207088 3.221616 0.528220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076132 0.000000 3 C 1.321000 2.041759 0.000000 4 H 2.064497 2.316966 1.073196 0.000000 5 H 2.098802 3.016185 1.061388 1.830298 0.000000 6 C 1.540543 2.192131 2.605117 3.540575 2.924279 7 H 2.070201 2.270436 3.297409 4.088114 3.781407 8 H 2.157568 2.669180 3.158938 4.055729 3.437883 9 C 2.679650 3.546685 3.250888 4.294662 3.079005 10 H 3.528009 4.248967 4.273207 5.305342 4.151314 11 H 2.882253 3.700851 3.269645 4.219291 3.080901 12 C 3.504946 4.524842 3.631769 4.684482 3.045916 13 H 4.524842 5.518588 4.679361 5.725648 4.047624 14 C 3.631769 4.679361 3.395793 4.345793 2.624059 15 H 3.045917 4.047624 2.624061 3.483227 1.908954 16 H 4.684482 5.725649 4.345793 5.223079 3.483225 6 7 8 9 10 6 C 0.000000 7 H 1.081297 0.000000 8 H 1.082134 1.756579 0.000000 9 C 1.562040 2.129740 2.181223 0.000000 10 H 2.129740 2.339926 2.485905 1.081297 0.000000 11 H 2.181223 2.485904 3.068561 1.082134 1.756579 12 C 2.679650 3.528009 2.882254 1.540543 2.070201 13 H 3.546686 4.248967 3.700852 2.192131 2.270436 14 C 3.250888 4.273207 3.269645 2.605117 3.297409 15 H 3.079004 4.151314 3.080899 2.924279 3.781407 16 H 4.294662 5.305343 4.219292 3.540575 4.088114 11 12 13 14 15 11 H 0.000000 12 C 2.157568 0.000000 13 H 2.669179 1.076132 0.000000 14 C 3.158938 1.321000 2.041759 0.000000 15 H 3.437884 2.098802 3.016185 1.061388 0.000000 16 H 4.055728 2.064497 2.316966 1.073196 1.830298 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 -1.746810 0.052701 0.140767 2 1 0 -2.735115 0.415002 0.364489 3 6 0 -1.664819 -1.177493 -0.333512 4 1 0 -2.568635 -1.739493 -0.471434 5 1 0 -0.745403 -1.638187 -0.596153 6 6 0 -0.653543 1.099480 0.427637 7 1 0 -1.151174 2.034195 0.208833 8 1 0 -0.403418 1.080352 1.480294 9 6 0 0.653543 1.099480 -0.427637 10 1 0 1.151174 2.034195 -0.208833 11 1 0 0.403417 1.080352 -1.480294 12 6 0 1.746810 0.052701 -0.140767 13 1 0 2.735114 0.415002 -0.364491 14 6 0 1.664819 -1.177493 0.333512 15 1 0 0.745404 -1.638186 0.596156 16 1 0 2.568635 -1.739493 0.471433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373868 2.5788595 1.8899570 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 219.7611399835 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 0.014592 0.000000 Ang= 1.67 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=4723759. 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) = -231.675001015 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 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 0.006562543 -0.000113941 0.002616713 2 1 0.000006101 -0.002205962 -0.002011244 3 6 -0.007716550 -0.011385219 -0.001749664 4 1 0.002483871 0.003008855 0.000951252 5 1 0.002192776 0.003584170 0.004935820 6 6 -0.003456989 0.017438129 0.008419927 7 1 0.001923153 -0.008355229 -0.001873446 8 1 0.000736413 -0.001062959 -0.001316214 9 6 0.012469627 0.007617169 -0.013168930 10 1 -0.006435033 -0.004187900 0.004250864 11 1 -0.001075076 0.000121431 0.001494687 12 6 -0.005481755 0.003118646 -0.003186199 13 1 -0.001131291 -0.000922012 0.002604168 14 6 -0.000820984 -0.012349791 0.006248295 15 1 -0.000070768 0.002315456 -0.006054004 16 1 -0.000186039 0.003379157 -0.002162023 ------------------------------------------------------------------- Cartesian Forces: Max 0.017438129 RMS 0.005688334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415277 RMS 0.003683957 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260286D-02 EMin= 2.34646612D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253938 RMS(Int)= 0.03569088 Iteration 2 RMS(Cart)= 0.06953016 RMS(Int)= 0.00167560 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107477 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R2 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R3 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R4 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R5 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R6 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R7 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R8 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R9 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R10 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R11 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R12 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R13 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R14 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R15 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 A1 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A2 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A3 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A4 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A5 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A6 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A7 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A8 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A9 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A10 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A11 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A12 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A13 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A14 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A15 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A16 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A17 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A18 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A19 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A20 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A23 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 0.00327 -0.00105 -0.00005 -0.03064 -0.03072 -0.02745 D2 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 D3 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D4 0.00434 -0.00204 -0.00006 -0.03825 -0.03828 -0.03394 D5 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70254 D6 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D7 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D8 2.55903 -0.00355 -0.00007 -0.16859 -0.17016 2.38887 D9 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D10 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D11 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D12 0.87655 -0.00237 0.00003 -0.14370 -0.14378 0.73276 D13 -1.35091 -0.00325 0.00003 -0.08841 -0.09055 -1.44146 D14 0.90700 -0.00636 0.00009 -0.22359 -0.22326 0.68374 D15 -1.13609 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D16 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D17 -1.13609 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D18 3.10401 -0.00149 0.00004 -0.19899 -0.19702 2.90699 D19 0.87655 -0.00237 0.00003 -0.14370 -0.14378 0.73276 D20 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D21 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D22 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70254 D23 2.55903 -0.00355 -0.00007 -0.16859 -0.17016 2.38887 D24 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D25 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D26 0.00434 -0.00204 -0.00006 -0.03825 -0.03828 -0.03395 D27 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D28 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 D29 0.00327 -0.00105 -0.00005 -0.03064 -0.03072 -0.02745 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 1.166131 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262015 2.798094 -0.295787 2 1 0 -2.076727 2.769950 -0.996387 3 6 0 -0.967858 3.946206 0.313380 4 1 0 -1.519622 4.838138 0.089872 5 1 0 -0.216138 4.007526 1.076072 6 6 0 -0.569632 1.466521 -0.037643 7 1 0 -1.338072 0.708051 0.010519 8 1 0 0.087289 1.204660 -0.852517 9 6 0 0.224254 1.429866 1.275605 10 1 0 0.348163 0.396525 1.567064 11 1 0 -0.353095 1.912941 2.048551 12 6 0 1.615145 2.040161 1.165686 13 1 0 2.313539 1.744941 1.927578 14 6 0 2.023828 2.845957 0.186174 15 1 0 1.387652 3.105853 -0.637403 16 1 0 3.029858 3.216894 0.170317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074890 0.000000 3 C 1.332581 2.080543 0.000000 4 H 2.092098 2.401609 1.072354 0.000000 5 H 2.106794 3.047700 1.072634 1.833461 0.000000 6 C 1.522865 2.211210 2.535871 3.505217 2.796789 7 H 2.113738 2.410580 3.273290 4.134837 3.644266 8 H 2.160926 2.674658 3.160495 4.083188 3.415784 9 C 2.559359 3.500327 2.946010 4.007916 2.622611 10 H 3.439537 4.252589 3.987965 5.039706 3.687659 11 H 2.665624 3.602364 2.742794 3.708637 2.313387 12 C 3.314877 4.340169 3.321346 4.337374 2.689266 13 H 4.340169 5.373514 4.268345 5.257201 3.499088 14 C 3.321346 4.268345 3.190128 4.066214 2.675557 15 H 2.689266 3.499089 2.675558 3.461501 2.514190 16 H 4.337374 5.257201 4.066214 4.830391 3.461499 6 7 8 9 10 6 C 0.000000 7 H 1.080784 0.000000 8 H 1.078952 1.738708 0.000000 9 C 1.534999 2.135959 2.144384 0.000000 10 H 2.135960 2.315873 2.564276 1.080784 0.000000 11 H 2.144384 2.564276 3.018576 1.078952 1.738708 12 C 2.559358 3.439537 2.665624 1.522865 2.113738 13 H 3.500327 4.252590 3.602364 2.211210 2.410581 14 C 2.946010 3.987965 2.742794 2.535871 3.273290 15 H 2.622610 3.687659 2.313386 2.796789 3.644265 16 H 4.007915 5.039706 3.708637 3.505217 4.134837 11 12 13 14 15 11 H 0.000000 12 C 2.160926 0.000000 13 H 2.674657 1.074890 0.000000 14 C 3.160495 1.332581 2.080543 0.000000 15 H 3.415785 2.106794 3.047700 1.072634 0.000000 16 H 4.083188 2.092098 2.401609 1.072354 1.833461 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 -1.635452 -0.005012 0.269071 2 1 0 -2.578866 0.169524 0.753733 3 6 0 -1.502794 -1.059632 -0.534639 4 1 0 -2.318200 -1.741265 -0.677584 5 1 0 -0.608052 -1.233008 -1.100255 6 6 0 -0.560539 1.043110 0.524262 7 1 0 -1.042558 2.010238 0.503874 8 1 0 -0.124904 0.923710 1.504111 9 6 0 0.560539 1.043110 -0.524262 10 1 0 1.042558 2.010238 -0.503874 11 1 0 0.124904 0.923710 -1.504111 12 6 0 1.635452 -0.005012 -0.269072 13 1 0 2.578866 0.169524 -0.753734 14 6 0 1.502794 -1.059632 0.534640 15 1 0 0.608052 -1.233007 1.100256 16 1 0 2.318199 -1.741265 0.677583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137683 2.8405375 2.2430809 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 225.8665489520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 -0.004735 0.000000 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.682781679 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.006763185 0.013939344 0.010459855 2 1 0.002218043 0.000686268 -0.003800910 3 6 -0.012473930 -0.018356945 -0.006102169 4 1 0.000279482 0.001453996 0.000553519 5 1 0.000263452 0.002809435 -0.004100342 6 6 -0.009582777 0.007332598 0.005602447 7 1 -0.002682969 -0.003234922 -0.001013541 8 1 0.000668873 -0.000056519 -0.005077273 9 6 0.011325997 -0.002486373 -0.006521006 10 1 0.000208654 -0.003643729 0.002317326 11 1 0.000038887 0.002024105 0.004704327 12 6 0.002120353 0.010757057 -0.015140824 13 1 -0.000857043 0.003097340 0.003083760 14 6 -0.000914970 -0.018864419 0.013157085 15 1 0.002009316 0.003508830 0.002902832 16 1 0.000615446 0.001033934 -0.001025087 ------------------------------------------------------------------- Cartesian Forces: Max 0.018864419 RMS 0.006917015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187098 RMS 0.006138577 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60336977D-03 EMin= 2.36824117D-03 Quartic linear search produced a step of -0.17692. Iteration 1 RMS(Cart)= 0.05039420 RMS(Int)= 0.00144390 Iteration 2 RMS(Cart)= 0.00169940 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R2 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R3 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R4 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R5 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R6 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R7 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R8 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R9 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R10 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R11 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R12 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R13 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R14 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R15 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 A1 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A2 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A3 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A4 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A5 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A6 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A7 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A8 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A9 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A10 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A11 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A12 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A13 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A14 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A15 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A16 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A17 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A18 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A19 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A20 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A23 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 D2 3.05580 0.00324 0.01378 0.11197 0.12576 -3.10163 D3 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D4 -0.03394 0.00303 0.00677 0.05280 0.05951 0.02557 D5 -0.70254 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D6 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D7 -2.79046 -0.00122 0.03175 -0.14130 -0.10988 -2.90034 D8 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D9 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D10 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D11 2.76274 -0.00361 0.02776 -0.02778 0.00019 2.76292 D12 0.73276 -0.00140 0.02544 -0.00106 0.02461 0.75737 D13 -1.44146 -0.00393 0.01602 0.03227 0.04915 -1.39231 D14 0.68374 -0.00329 0.03950 -0.08782 -0.04878 0.63497 D15 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37058 D16 2.76274 -0.00361 0.02776 -0.02778 0.00019 2.76292 D17 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37058 D18 2.90699 0.00114 0.03486 -0.03439 0.00006 2.90705 D19 0.73276 -0.00140 0.02544 -0.00106 0.02461 0.75737 D20 -2.79046 -0.00122 0.03175 -0.14130 -0.10988 -2.90034 D21 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D22 -0.70254 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D23 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D24 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D25 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D26 -0.03395 0.00303 0.00677 0.05280 0.05951 0.02557 D27 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D28 3.05580 0.00324 0.01377 0.11197 0.12576 -3.10163 D29 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.129859 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-3.424623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298960 2.804199 -0.274591 2 1 0 -2.074034 2.774158 -1.020005 3 6 0 -1.023849 3.956340 0.306223 4 1 0 -1.555499 4.851295 0.044769 5 1 0 -0.238965 4.059006 1.030059 6 6 0 -0.611389 1.471493 -0.014701 7 1 0 -1.378016 0.704128 0.036847 8 1 0 0.018570 1.215403 -0.858109 9 6 0 0.257123 1.400186 1.257347 10 1 0 0.373733 0.360491 1.548310 11 1 0 -0.292349 1.880031 2.058344 12 6 0 1.645175 2.014831 1.148134 13 1 0 2.316806 1.757300 1.948055 14 6 0 2.074479 2.820977 0.196145 15 1 0 1.442576 3.143604 -0.608302 16 1 0 3.071168 3.218841 0.212556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.319265 2.063813 0.000000 4 H 2.087679 2.391051 1.073291 0.000000 5 H 2.097676 3.036623 1.072624 1.825316 0.000000 6 C 1.521973 2.201568 2.539209 3.509693 2.815217 7 H 2.124510 2.426190 3.282512 4.150971 3.679554 8 H 2.144913 2.614368 3.155162 4.063569 3.423095 9 C 2.596051 3.536725 3.013213 4.082413 2.714238 10 H 3.477439 4.291106 4.052919 5.113697 3.784574 11 H 2.703690 3.667437 2.813553 3.805055 2.410011 12 C 3.363804 4.371489 3.406166 4.416702 2.782549 13 H 4.371489 5.396559 4.323352 5.309430 3.559850 14 C 3.406166 4.323352 3.301637 4.161952 2.753208 15 H 2.782549 3.559850 2.753207 3.511576 2.519874 16 H 4.416702 5.309430 4.161952 4.909084 3.511576 6 7 8 9 10 6 C 0.000000 7 H 1.085921 0.000000 8 H 1.083405 1.735742 0.000000 9 C 1.541916 2.155875 2.136868 0.000000 10 H 2.155875 2.339067 2.578346 1.085921 0.000000 11 H 2.136868 2.578346 3.007341 1.083405 1.735742 12 C 2.596051 3.477439 2.703690 1.521973 2.124510 13 H 3.536725 4.291107 3.667437 2.201568 2.426191 14 C 3.013213 4.052919 2.813553 2.539209 3.282512 15 H 2.714238 3.784574 2.410011 2.815217 3.679554 16 H 4.082413 5.113697 3.805054 3.509693 4.150971 11 12 13 14 15 11 H 0.000000 12 C 2.144913 0.000000 13 H 2.614367 1.075771 0.000000 14 C 3.155162 1.319265 2.063813 0.000000 15 H 3.423095 2.097676 3.036623 1.072625 0.000000 16 H 4.063569 2.087679 2.391051 1.073291 1.825316 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 -1.662394 -0.001532 0.255426 2 1 0 -2.576838 0.153686 0.800388 3 6 0 -1.564139 -1.058516 -0.527893 4 1 0 -2.373992 -1.756314 -0.623648 5 1 0 -0.666887 -1.288067 -1.068974 6 6 0 -0.588675 1.049549 0.497833 7 1 0 -1.065785 2.024909 0.481571 8 1 0 -0.178024 0.928778 1.493095 9 6 0 0.588675 1.049549 -0.497833 10 1 0 1.065785 2.024909 -0.481571 11 1 0 0.178024 0.928778 -1.493095 12 6 0 1.662394 -0.001532 -0.255426 13 1 0 2.576837 0.153685 -0.800388 14 6 0 1.564139 -1.058516 0.527894 15 1 0 0.666886 -1.288067 1.068973 16 1 0 2.373992 -1.756314 0.623648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386921 2.7333395 2.1569217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339912540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001424 0.000000 Ang= -0.16 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=4723881. 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) = -231.685999130 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.003564995 0.001080845 0.001627309 2 1 -0.000433585 -0.001175636 -0.000456904 3 6 -0.000356376 -0.002883163 -0.001650245 4 1 -0.000877298 -0.000016127 0.000657637 5 1 -0.002091320 0.000337344 0.000587334 6 6 0.000999137 0.001733370 -0.000831753 7 1 -0.000295307 0.000357841 0.001441024 8 1 -0.001024204 0.000180452 -0.004381387 9 6 0.000390168 0.002128978 0.000099688 10 1 0.000282025 -0.000394765 -0.001434018 11 1 0.001420840 0.000922225 0.004172373 12 6 -0.002296454 0.002445677 -0.002295735 13 1 -0.000335016 -0.000961133 0.000861894 14 6 -0.001309678 -0.001748226 0.002528075 15 1 0.001766505 -0.001240587 -0.000416101 16 1 0.000595566 -0.000767094 -0.000509190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381387 RMS 0.001617182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388423 RMS 0.002009105 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20708 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54218324D-03 EMin= 2.33597794D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.04559814 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00208529 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R2 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R3 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R4 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R5 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R6 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R7 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R8 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R9 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R10 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R11 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R12 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R13 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R14 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02608 R15 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 A1 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A2 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A3 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A4 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A5 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A6 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A7 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A8 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A9 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A10 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A11 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A12 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A13 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A14 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A15 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A16 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A17 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A18 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A19 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A20 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A23 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 -0.00293 0.00021 0.00078 0.01072 0.01145 0.00852 D2 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 D3 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D4 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D5 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D6 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18388 D7 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D8 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D9 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D10 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D11 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D12 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D13 -1.39231 -0.00351 0.00157 0.04684 0.04835 -1.34396 D14 0.63497 0.00021 -0.00156 0.06320 0.06162 0.69658 D15 -1.37058 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D16 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D17 -1.37058 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D18 2.90705 -0.00051 0.00000 0.05650 0.05660 2.96365 D19 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D20 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D21 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D22 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D23 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D24 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18388 D25 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D26 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D27 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D28 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 D29 -0.00293 0.00021 0.00078 0.01072 0.01146 0.00852 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.131217 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281304 2.817642 -0.290315 2 1 0 -2.029364 2.786494 -1.063750 3 6 0 -1.050530 3.959320 0.320789 4 1 0 -1.595786 4.849220 0.068771 5 1 0 -0.308402 4.060224 1.087975 6 6 0 -0.615781 1.482881 -0.013096 7 1 0 -1.401099 0.735535 0.062428 8 1 0 -0.013695 1.201951 -0.874272 9 6 0 0.267382 1.405109 1.252650 10 1 0 0.408087 0.360415 1.516791 11 1 0 -0.273663 1.855734 2.081663 12 6 0 1.641579 2.040474 1.156450 13 1 0 2.294791 1.807942 1.979862 14 6 0 2.095370 2.801901 0.184630 15 1 0 1.490568 3.082768 -0.654918 16 1 0 3.098419 3.184675 0.195424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076459 0.000000 3 C 1.315345 2.061694 0.000000 4 H 2.086900 2.392788 1.073657 0.000000 5 H 2.095288 3.035460 1.072153 1.821716 0.000000 6 C 1.517023 2.191232 2.536382 3.507043 2.819492 7 H 2.115171 2.422689 3.253066 4.118294 3.646819 8 H 2.135017 2.570914 3.179038 4.085941 3.479510 9 C 2.602771 3.542453 3.021465 4.090827 2.721815 10 H 3.486781 4.299560 4.063263 5.124611 3.792865 11 H 2.750797 3.720540 2.851188 3.841966 2.418346 12 C 3.352665 4.354498 3.409949 4.421835 2.808292 13 H 4.354498 5.377681 4.309538 5.295113 3.555959 14 C 3.409949 4.309538 3.354824 4.222507 2.859638 15 H 2.808292 3.555959 2.859638 3.629002 2.688752 16 H 4.421835 5.295113 4.222508 4.982199 3.629003 6 7 8 9 10 6 C 0.000000 7 H 1.086718 0.000000 8 H 1.087682 1.737769 0.000000 9 C 1.545360 2.156105 2.155012 0.000000 10 H 2.156105 2.351391 2.569682 1.086718 0.000000 11 H 2.155012 2.569682 3.038513 1.087682 1.737769 12 C 2.602771 3.486781 2.750797 1.517023 2.115171 13 H 3.542453 4.299560 3.720540 2.191232 2.422689 14 C 3.021465 4.063263 2.851188 2.536382 3.253066 15 H 2.721815 3.792865 2.418346 2.819492 3.646819 16 H 4.090826 5.124611 3.841966 3.507043 4.118294 11 12 13 14 15 11 H 0.000000 12 C 2.135017 0.000000 13 H 2.570914 1.076459 0.000000 14 C 3.179038 1.315345 2.061694 0.000000 15 H 3.479511 2.095288 3.035460 1.072153 0.000000 16 H 4.085941 2.086900 2.392788 1.073657 1.821716 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 -1.652989 -0.018017 0.278777 2 1 0 -2.547380 0.124304 0.860649 3 6 0 -1.588037 -1.045216 -0.540231 4 1 0 -2.406832 -1.732141 -0.642444 5 1 0 -0.720227 -1.251277 -1.135174 6 6 0 -0.592959 1.045357 0.495413 7 1 0 -1.086218 2.012609 0.449878 8 1 0 -0.201053 0.953764 1.505895 9 6 0 0.592959 1.045357 -0.495413 10 1 0 1.086218 2.012609 -0.449878 11 1 0 0.201053 0.953765 -1.505895 12 6 0 1.652989 -0.018017 -0.278777 13 1 0 2.547380 0.124304 -0.860649 14 6 0 1.588037 -1.045217 0.540231 15 1 0 0.720227 -1.251277 1.135174 16 1 0 2.406832 -1.732141 0.642445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459891 2.6958900 2.1551487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858616647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002488 0.000000 Ang= -0.29 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=4723851. 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) = -231.686991164 A.U. after 11 cycles NFock= 11 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 -0.000751019 -0.001293564 0.001075854 2 1 0.000129947 -0.000506003 -0.000694520 3 6 -0.000417789 0.001170928 0.002099325 4 1 0.000117144 -0.000141917 -0.000794475 5 1 -0.000713856 -0.000011306 0.000188547 6 6 0.003838754 0.000498218 -0.001674097 7 1 0.000284936 0.000096091 0.001411176 8 1 -0.000799705 -0.000181192 -0.000353010 9 6 -0.002482807 0.003271348 0.000959612 10 1 -0.000327464 -0.000214324 -0.001388762 11 1 0.000551560 -0.000508648 0.000483758 12 6 -0.000340247 -0.001740192 -0.000500830 13 1 -0.000332208 -0.000056275 0.000801099 14 6 0.000802237 -0.000102164 -0.002301956 15 1 0.000526303 -0.000510137 -0.000089679 16 1 -0.000085785 0.000229135 0.000777959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838754 RMS 0.001154322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700249 RMS 0.000952433 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 Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7469D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74327842D-04 EMin= 1.94877580D-03 Quartic linear search produced a step of 0.42600. Iteration 1 RMS(Cart)= 0.07413341 RMS(Int)= 0.00271951 Iteration 2 RMS(Cart)= 0.00344552 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R2 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R3 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86272 R4 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R5 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R6 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R7 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R8 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R9 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R10 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R11 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R12 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R13 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R14 2.02608 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R15 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 A1 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A2 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A3 2.21657 0.00186 0.00345 -0.00330 0.00005 2.21662 A4 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A5 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A6 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A7 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A8 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A9 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A10 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A11 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A12 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A13 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A14 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A15 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A16 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A17 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A18 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A19 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A20 2.21657 0.00186 0.00345 -0.00330 0.00005 2.21662 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A23 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 D2 -3.12415 -0.00066 -0.00959 0.04318 0.03358 -3.09057 D3 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D4 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D5 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D6 1.18388 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D7 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D8 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D9 -1.97799 -0.00139 -0.04339 -0.08042 -0.12376 -2.10175 D10 0.17239 -0.00014 -0.03527 -0.06620 -0.10149 0.07090 D11 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85793 D12 0.80984 -0.00122 0.02235 0.01349 0.03587 0.84571 D13 -1.34396 -0.00270 0.02060 0.00141 0.02195 -1.32202 D14 0.69658 -0.00017 0.02625 0.03191 0.05810 0.75468 D15 -1.31148 0.00004 0.02518 0.02874 0.05395 -1.25753 D16 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85793 D17 -1.31148 0.00004 0.02518 0.02874 0.05395 -1.25753 D18 2.96365 0.00025 0.02411 0.02556 0.04979 3.01344 D19 0.80984 -0.00122 0.02235 0.01349 0.03587 0.84571 D20 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D21 0.17239 -0.00014 -0.03527 -0.06620 -0.10149 0.07090 D22 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D23 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D24 1.18388 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D25 -1.97799 -0.00139 -0.04339 -0.08042 -0.12376 -2.10174 D26 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D27 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D28 -3.12415 -0.00066 -0.00960 0.04318 0.03358 -3.09057 D29 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.230860 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267492 2.834013 -0.293606 2 1 0 -1.934456 2.826772 -1.139263 3 6 0 -1.101952 3.953259 0.377623 4 1 0 -1.620764 4.852145 0.102622 5 1 0 -0.417781 4.034212 1.198666 6 6 0 -0.613517 1.496854 -0.012161 7 1 0 -1.411731 0.766861 0.090832 8 1 0 -0.035637 1.194537 -0.884965 9 6 0 0.274138 1.416211 1.246963 10 1 0 0.432373 0.367049 1.481193 11 1 0 -0.259919 1.840357 2.096675 12 6 0 1.641326 2.061797 1.152596 13 1 0 2.254662 1.919950 2.026511 14 6 0 2.124981 2.747326 0.139289 15 1 0 1.546646 2.960602 -0.737522 16 1 0 3.115695 3.160338 0.165631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077047 0.000000 3 C 1.315546 2.064698 0.000000 4 H 2.086781 2.396417 1.073679 0.000000 5 H 2.095080 3.037124 1.071800 1.821399 0.000000 6 C 1.514889 2.187218 2.534645 3.505096 2.818262 7 H 2.107538 2.455527 3.214241 4.090646 3.590379 8 H 2.134257 2.516818 3.215852 4.106830 3.542782 9 C 2.600026 3.544241 3.014297 4.087274 2.708323 10 H 3.482149 4.303360 4.053754 5.121710 3.775006 11 H 2.777768 3.774703 2.851055 3.859924 2.375782 12 C 3.339017 4.315555 3.421079 4.419243 2.851748 13 H 4.315555 5.328523 4.256764 5.226666 3.506763 14 C 3.421079 4.256763 3.453140 4.296767 3.040394 15 H 2.851747 3.506762 3.040393 3.783684 2.959804 16 H 4.419243 5.226666 4.296767 5.029932 3.783684 6 7 8 9 10 6 C 0.000000 7 H 1.086574 0.000000 8 H 1.089554 1.740323 0.000000 9 C 1.542669 2.144866 2.165691 0.000000 10 H 2.144866 2.343859 2.549995 1.086574 0.000000 11 H 2.165691 2.549995 3.059014 1.089554 1.740323 12 C 2.600026 3.482149 2.777768 1.514889 2.107538 13 H 3.544241 4.303360 3.774703 2.187218 2.455526 14 C 3.014297 4.053754 2.851055 2.534645 3.214241 15 H 2.708323 3.775006 2.375783 2.818262 3.590379 16 H 4.087274 5.121710 3.859924 3.505096 4.090646 11 12 13 14 15 11 H 0.000000 12 C 2.134257 0.000000 13 H 2.516819 1.077047 0.000000 14 C 3.215852 1.315546 2.064698 0.000000 15 H 3.542782 2.095080 3.037124 1.071800 0.000000 16 H 4.106830 2.086781 2.396417 1.073679 1.821399 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 -1.639374 -0.038112 0.315772 2 1 0 -2.471616 0.042358 0.994688 3 6 0 -1.630346 -1.012238 -0.568344 4 1 0 -2.435194 -1.720334 -0.628397 5 1 0 -0.809449 -1.171048 -1.238912 6 6 0 -0.583847 1.032073 0.504064 7 1 0 -1.087705 1.992371 0.436252 8 1 0 -0.189701 0.966316 1.517697 9 6 0 0.583847 1.032073 -0.504064 10 1 0 1.087705 1.992371 -0.436252 11 1 0 0.189701 0.966316 -1.517697 12 6 0 1.639374 -0.038112 -0.315771 13 1 0 2.471616 0.042358 -0.994688 14 6 0 1.630346 -1.012238 0.568344 15 1 0 0.809448 -1.171048 1.238912 16 1 0 2.435194 -1.720334 0.628397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673069 2.6366703 2.1658585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451845697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 -0.007089 0.000000 Ang= -0.81 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=4723767. 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) = -231.687546295 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.000850369 0.000409498 -0.000461482 2 1 -0.000766079 -0.000292532 0.000537111 3 6 0.001319384 0.001080583 -0.000594879 4 1 -0.000469128 -0.000352443 0.000009924 5 1 -0.001032359 -0.000264822 0.001007055 6 6 0.001374533 0.000403474 -0.000550595 7 1 0.000087223 -0.000964701 0.000205953 8 1 -0.000752298 0.000156123 0.001931907 9 6 -0.000755749 0.001316666 0.000224538 10 1 -0.000687528 -0.000704140 0.000110360 11 1 0.000455565 -0.000981061 -0.001775542 12 6 -0.000354745 0.000968445 0.000200335 13 1 0.000352506 -0.000857207 -0.000319189 14 6 -0.000289654 0.001782024 0.000052303 15 1 0.000521752 -0.001154610 -0.000738031 16 1 0.000146208 -0.000545296 0.000160234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001931907 RMS 0.000803119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044553 RMS 0.000670006 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 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08783439D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01343 -0.01343 Iteration 1 RMS(Cart)= 0.02625582 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050205 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R2 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R3 2.86272 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R4 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R5 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R6 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R7 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R8 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R9 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R10 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R11 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R12 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R13 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R14 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R15 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 A1 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A2 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A3 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A4 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A5 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A6 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A7 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A8 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A9 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A10 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A11 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A12 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A13 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A14 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A15 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A16 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A17 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A18 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A19 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A20 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A23 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 D2 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 D3 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D4 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D5 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D6 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D7 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D8 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D9 -2.10175 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D10 0.07090 -0.00059 -0.00136 -0.03685 -0.03821 0.03269 D11 2.85793 -0.00063 0.00054 0.00875 0.00929 2.86722 D12 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86294 D13 -1.32202 -0.00055 0.00029 0.01264 0.01294 -1.30908 D14 0.75468 -0.00072 0.00078 0.00485 0.00564 0.76033 D15 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D16 2.85793 -0.00063 0.00054 0.00875 0.00929 2.86722 D17 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D18 3.01344 0.00035 0.00067 0.02085 0.02151 3.03495 D19 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86294 D20 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D21 0.07090 -0.00059 -0.00136 -0.03686 -0.03821 0.03269 D22 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D23 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D24 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D25 -2.10174 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D26 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D27 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D28 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 D29 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.093169 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257983 2.843834 -0.296784 2 1 0 -1.912313 2.837850 -1.152708 3 6 0 -1.118581 3.955709 0.391173 4 1 0 -1.644635 4.850285 0.116067 5 1 0 -0.467084 4.031123 1.239587 6 6 0 -0.610390 1.504573 -0.011059 7 1 0 -1.409486 0.774469 0.098551 8 1 0 -0.036457 1.192390 -0.880182 9 6 0 0.276342 1.423313 1.243051 10 1 0 0.434419 0.371374 1.471212 11 1 0 -0.261167 1.836757 2.092981 12 6 0 1.640363 2.075736 1.151270 13 1 0 2.245848 1.945929 2.032932 14 6 0 2.137844 2.734407 0.127723 15 1 0 1.578305 2.914640 -0.769147 16 1 0 3.131543 3.139896 0.156413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.314908 2.064748 0.000000 4 H 2.084657 2.394021 1.073631 0.000000 5 H 2.096572 3.039023 1.072354 1.822073 0.000000 6 C 1.514805 2.185405 2.535372 3.504228 2.822783 7 H 2.112230 2.464960 3.207887 4.082632 3.577133 8 H 2.135356 2.510109 3.228509 4.118124 3.568931 9 C 2.596753 3.539885 3.014057 4.087100 2.711710 10 H 3.478950 4.298327 4.052870 5.120501 3.776258 11 H 2.778277 3.776635 2.849784 3.860509 2.363457 12 C 3.329751 4.302399 3.424006 4.422779 2.876225 13 H 4.302399 5.313579 4.248996 5.219723 3.512468 14 C 3.424006 4.248996 3.487877 4.334077 3.115023 15 H 2.876225 3.512467 3.115022 3.862340 3.076551 16 H 4.422779 5.219723 4.334077 5.073356 3.862340 6 7 8 9 10 6 C 0.000000 7 H 1.087944 0.000000 8 H 1.087306 1.737177 0.000000 9 C 1.538079 2.138433 2.158538 0.000000 10 H 2.138433 2.333810 2.534728 1.087944 0.000000 11 H 2.158538 2.534728 3.050476 1.087306 1.737177 12 C 2.596753 3.478950 2.778277 1.514805 2.112230 13 H 3.539885 4.298327 3.776635 2.185405 2.464960 14 C 3.014057 4.052870 2.849784 2.535372 3.207887 15 H 2.711710 3.776258 2.363457 2.822783 3.577134 16 H 4.087100 5.120501 3.860509 3.504228 4.082632 11 12 13 14 15 11 H 0.000000 12 C 2.135356 0.000000 13 H 2.510109 1.077399 0.000000 14 C 3.228509 1.314908 2.064748 0.000000 15 H 3.568931 2.096572 3.039023 1.072354 0.000000 16 H 4.118124 2.084657 2.394021 1.073631 1.822073 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 -1.631399 -0.047638 0.332189 2 1 0 -2.449009 0.025655 1.029992 3 6 0 -1.647870 -1.003288 -0.570831 4 1 0 -2.458701 -1.704998 -0.624119 5 1 0 -0.854575 -1.141274 -1.279059 6 6 0 -0.578527 1.027372 0.506684 7 1 0 -1.082080 1.989228 0.436773 8 1 0 -0.175599 0.972716 1.515096 9 6 0 0.578527 1.027372 -0.506684 10 1 0 1.082080 1.989228 -0.436773 11 1 0 0.175599 0.972716 -1.515096 12 6 0 1.631399 -0.047638 -0.332188 13 1 0 2.449009 0.025655 -1.029992 14 6 0 1.647869 -1.003288 0.570831 15 1 0 0.854575 -1.141274 1.279059 16 1 0 2.458701 -1.704998 0.624119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773297 2.6170473 2.1674094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893407842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003633 0.000000 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687692112 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000585528 -0.001422571 -0.000599091 2 1 0.000026133 0.000243482 0.000189643 3 6 0.000431852 0.001190859 0.000802953 4 1 0.000038917 -0.000051888 -0.000120850 5 1 -0.000393527 -0.000136776 -0.000073497 6 6 0.000084011 -0.000219860 -0.000821126 7 1 -0.000038227 0.000255747 -0.000242248 8 1 -0.000138226 0.000252575 0.000362382 9 6 -0.000105005 0.000161512 0.000832187 10 1 0.000215974 0.000238392 0.000148586 11 1 0.000221050 -0.000022311 -0.000406022 12 6 -0.000352625 -0.001185560 0.001093423 13 1 0.000107795 0.000128841 -0.000260214 14 6 0.000305272 0.000858420 -0.001191340 15 1 0.000230297 -0.000317024 0.000159493 16 1 -0.000048163 0.000026163 0.000125719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422571 RMS 0.000513889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174058 RMS 0.000294777 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 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7678D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42037 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35273416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472478 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R2 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R3 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R4 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R5 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R6 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R7 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R8 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R9 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R10 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R11 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R12 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R13 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R14 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R15 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 A1 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A2 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A3 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A4 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A5 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A6 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A7 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A8 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A9 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A10 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A11 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A12 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A13 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A14 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A15 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A16 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A17 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A18 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A19 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A20 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A23 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 0.00228 -0.00007 -0.00031 0.00129 0.00097 0.00326 D2 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 D3 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D4 0.04776 -0.00025 0.00087 -0.00519 -0.00432 0.04344 D5 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D6 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D7 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D8 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D9 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D10 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D11 2.86722 -0.00014 0.00316 -0.01023 -0.00708 2.86014 D12 0.86294 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D13 -1.30908 -0.00037 0.00202 -0.00966 -0.00764 -1.31672 D14 0.76033 0.00009 0.00429 -0.01080 -0.00651 0.75381 D15 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D16 2.86722 -0.00014 0.00316 -0.01023 -0.00708 2.86014 D17 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D18 3.03495 -0.00020 0.00430 -0.01749 -0.01318 3.02177 D19 0.86294 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D20 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D21 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D22 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D23 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D24 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D25 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D26 0.04776 -0.00025 0.00087 -0.00520 -0.00432 0.04344 D27 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D28 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 D29 0.00228 -0.00007 -0.00031 0.00129 0.00098 0.00326 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.052389 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257683 2.846144 -0.297689 2 1 0 -1.901360 2.847314 -1.161300 3 6 0 -1.129044 3.953347 0.402129 4 1 0 -1.654672 4.848247 0.127693 5 1 0 -0.490094 4.021576 1.260118 6 6 0 -0.607382 1.507262 -0.013818 7 1 0 -1.405685 0.775652 0.089080 8 1 0 -0.029232 1.201143 -0.881013 9 6 0 0.275985 1.427992 1.244414 10 1 0 0.433302 0.377648 1.479269 11 1 0 -0.261286 1.847757 2.090069 12 6 0 1.641661 2.077871 1.151334 13 1 0 2.244175 1.962265 2.036635 14 6 0 2.143243 2.722692 0.119435 15 1 0 1.587909 2.886917 -0.782614 16 1 0 3.136733 3.128457 0.147341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077100 0.000000 3 C 1.316128 2.064967 0.000000 4 H 2.084939 2.392925 1.073521 0.000000 5 H 2.097045 3.038721 1.071941 1.822639 0.000000 6 C 1.515281 2.187883 2.535444 3.504144 2.821072 7 H 2.111500 2.470006 3.205039 4.080382 3.570107 8 H 2.134335 2.508646 3.229654 4.118363 3.570950 9 C 2.596415 3.541577 3.010144 4.083215 2.704404 10 H 3.480011 4.303777 4.048058 5.115921 3.765488 11 H 2.773260 3.776289 2.834723 3.846477 2.338090 12 C 3.331082 4.300386 3.428633 4.425906 2.886903 13 H 4.300386 5.309949 4.244364 5.212865 3.509981 14 C 3.428633 4.244364 3.507462 4.352266 3.150035 15 H 2.886903 3.509981 3.150035 3.897411 3.127028 16 H 4.425906 5.212865 4.352266 5.090740 3.897411 6 7 8 9 10 6 C 0.000000 7 H 1.087717 0.000000 8 H 1.086275 1.736879 0.000000 9 C 1.539406 2.142045 2.159180 0.000000 10 H 2.142045 2.339424 2.542246 1.087717 0.000000 11 H 2.159180 2.542246 3.049473 1.086275 1.736879 12 C 2.596415 3.480011 2.773260 1.515281 2.111500 13 H 3.541577 4.303777 3.776289 2.187883 2.470006 14 C 3.010144 4.048058 2.834723 2.535444 3.205039 15 H 2.704404 3.765488 2.338090 2.821072 3.570106 16 H 4.083215 5.115921 3.846477 3.504144 4.080382 11 12 13 14 15 11 H 0.000000 12 C 2.134335 0.000000 13 H 2.508646 1.077100 0.000000 14 C 3.229654 1.316128 2.064967 0.000000 15 H 3.570950 2.097045 3.038721 1.071941 0.000000 16 H 4.118363 2.084939 2.392925 1.073521 1.822639 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 -1.630423 -0.050303 0.340219 2 1 0 -2.438810 0.011464 1.049331 3 6 0 -1.656863 -0.995956 -0.574785 4 1 0 -2.467471 -1.697989 -0.624897 5 1 0 -0.874123 -1.121424 -1.296335 6 6 0 -0.574797 1.023129 0.511909 7 1 0 -1.079155 1.984937 0.451276 8 1 0 -0.164485 0.961789 1.515839 9 6 0 0.574797 1.023129 -0.511909 10 1 0 1.079155 1.984937 -0.451276 11 1 0 0.164485 0.961789 -1.515839 12 6 0 1.630423 -0.050303 -0.340219 13 1 0 2.438810 0.011463 -1.049331 14 6 0 1.656863 -0.995956 0.574785 15 1 0 0.874123 -1.121423 1.296335 16 1 0 2.467471 -1.697989 0.624898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884443 2.6017258 2.1693021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080803269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001783 0.000000 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687712155 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218492 0.000185489 0.000635399 2 1 -0.000027363 -0.000038666 0.000038474 3 6 -0.000177070 -0.000381817 -0.000342274 4 1 0.000104801 0.000088500 -0.000006300 5 1 -0.000109886 0.000109337 0.000009303 6 6 -0.000177414 0.000251201 -0.000117972 7 1 0.000114378 -0.000063882 0.000019044 8 1 0.000115630 -0.000141147 -0.000071262 9 6 0.000306896 0.000108781 0.000049744 10 1 -0.000130641 0.000018658 -0.000010472 11 1 -0.000168752 -0.000006531 0.000099250 12 6 -0.000129810 0.000061050 -0.000682128 13 1 -0.000007089 -0.000057098 -0.000020319 14 6 -0.000057899 -0.000271497 0.000466083 15 1 0.000151888 0.000007467 -0.000031434 16 1 -0.000026160 0.000130153 -0.000035136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682128 RMS 0.000203230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488713 RMS 0.000139796 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3380D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24394 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81590060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 0.18754 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217707 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R2 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R3 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R4 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R5 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R6 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R7 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R8 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R9 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R10 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R11 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R12 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R13 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R14 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R15 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 A1 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A2 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A3 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A4 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A5 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A6 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A7 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A8 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A9 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A10 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A11 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A12 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A13 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A14 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A15 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A16 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A17 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A18 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A19 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A20 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A23 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 0.00326 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 D2 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 D3 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D4 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D5 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D6 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01580 D7 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D8 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D9 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D10 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D11 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D12 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D13 -1.31672 -0.00011 0.00211 -0.00511 -0.00300 -1.31972 D14 0.75381 -0.00011 0.00229 -0.00536 -0.00308 0.75074 D15 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D16 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D17 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D18 3.02177 0.00011 0.00383 -0.00438 -0.00055 3.02122 D19 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D20 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D21 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D22 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D23 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D24 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01580 D25 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D26 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D27 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D28 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 D29 0.00326 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.006888 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258897 2.845759 -0.295911 2 1 0 -1.903736 2.845473 -1.158661 3 6 0 -1.130319 3.954049 0.401642 4 1 0 -1.655379 4.848748 0.125335 5 1 0 -0.492034 4.024598 1.259939 6 6 0 -0.607259 1.507745 -0.013636 7 1 0 -1.404479 0.774897 0.089163 8 1 0 -0.028988 1.201859 -0.881046 9 6 0 0.276166 1.428355 1.244071 10 1 0 0.431887 0.377826 1.479295 11 1 0 -0.261030 1.848431 2.089838 12 6 0 1.642160 2.076268 1.149933 13 1 0 2.244579 1.958621 2.035035 14 6 0 2.144725 2.722566 0.119813 15 1 0 1.591305 2.887942 -0.783201 16 1 0 3.137868 3.129147 0.149475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077105 0.000000 3 C 1.315834 2.064379 0.000000 4 H 2.084853 2.392371 1.073554 0.000000 5 H 2.097238 3.038563 1.071941 1.822065 0.000000 6 C 1.514791 2.186653 2.535834 3.504307 2.823087 7 H 2.111385 2.468524 3.206215 4.081730 3.572649 8 H 2.134822 2.508629 3.229980 4.117978 3.572965 9 C 2.595573 3.540243 3.011149 4.084302 2.707556 10 H 3.478621 4.301539 4.048605 5.116545 3.768381 11 H 2.771678 3.774297 2.835365 3.847776 2.340469 12 C 3.331473 4.300543 3.431129 4.428342 2.891864 13 H 4.300542 5.309870 4.247310 5.216269 3.515407 14 C 3.431129 4.247310 3.510256 4.354477 3.153994 15 H 2.891864 3.515407 3.153994 3.900147 3.131566 16 H 4.428342 5.216269 4.354477 5.092428 3.900147 6 7 8 9 10 6 C 0.000000 7 H 1.087746 0.000000 8 H 1.086446 1.736542 0.000000 9 C 1.539016 2.141352 2.158829 0.000000 10 H 2.141352 2.337172 2.542174 1.087746 0.000000 11 H 2.158829 2.542174 3.049270 1.086446 1.736542 12 C 2.595573 3.478621 2.771678 1.514791 2.111385 13 H 3.540243 4.301539 3.774297 2.186653 2.468524 14 C 3.011149 4.048605 2.835365 2.535834 3.206215 15 H 2.707556 3.768381 2.340469 2.823087 3.572650 16 H 4.084302 5.116545 3.847776 3.504307 4.081730 11 12 13 14 15 11 H 0.000000 12 C 2.134822 0.000000 13 H 2.508629 1.077105 0.000000 14 C 3.229980 1.315834 2.064379 0.000000 15 H 3.572965 2.097238 3.038563 1.071941 0.000000 16 H 4.117978 2.084853 2.392371 1.073554 1.822065 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 -1.630757 -0.049296 0.339572 2 1 0 -2.439085 0.014358 1.048593 3 6 0 -1.658776 -0.996334 -0.573530 4 1 0 -2.469293 -1.698698 -0.621126 5 1 0 -0.877759 -1.123674 -1.296617 6 6 0 -0.574410 1.022606 0.512051 7 1 0 -1.077477 1.985183 0.452367 8 1 0 -0.163385 0.960972 1.515855 9 6 0 0.574410 1.022606 -0.512051 10 1 0 1.077477 1.985183 -0.452368 11 1 0 0.163385 0.960972 -1.515855 12 6 0 1.630757 -0.049296 -0.339572 13 1 0 2.439085 0.014358 -1.048593 14 6 0 1.658776 -0.996334 0.573530 15 1 0 0.877759 -1.123674 1.296617 16 1 0 2.469293 -1.698699 0.621126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910305 2.5998157 2.1674656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991387472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000259 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000072003 0.000016749 0.000003577 2 1 -0.000005794 0.000043269 -0.000027432 3 6 -0.000063186 -0.000041398 -0.000004883 4 1 -0.000021661 -0.000003896 0.000011204 5 1 0.000024756 0.000030792 -0.000032968 6 6 -0.000240148 -0.000053685 0.000019874 7 1 0.000050689 -0.000007314 -0.000006831 8 1 0.000040587 0.000051695 -0.000042414 9 6 0.000151353 -0.000193183 0.000026914 10 1 -0.000043150 0.000028276 0.000002858 11 1 0.000005306 0.000075883 0.000018232 12 6 -0.000046098 0.000055298 -0.000017227 13 1 0.000034432 0.000036333 0.000012341 14 6 0.000024160 -0.000067057 0.000025449 15 1 0.000003612 0.000048055 0.000018019 16 1 0.000013138 -0.000019816 -0.000006715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240148 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149085 RMS 0.000040205 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1499D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05129 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31886 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50293597D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03218 -0.03088 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202246 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R2 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R3 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R4 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R5 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R6 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R7 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R8 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R9 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R10 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R11 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R12 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R13 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R14 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R15 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 A1 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A2 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A3 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A4 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A5 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A6 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A7 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A8 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A9 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A10 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A11 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A12 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A13 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A14 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A15 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A16 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A17 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A18 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A19 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A20 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A23 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 D2 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 D3 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D4 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D5 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D6 1.01580 0.00000 0.00012 0.00232 0.00244 1.01824 D7 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D8 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D9 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D10 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D11 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D12 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D13 -1.31972 0.00000 -0.00029 -0.00250 -0.00278 -1.32251 D14 0.75074 -0.00004 -0.00031 -0.00392 -0.00423 0.74650 D15 -1.25562 -0.00004 -0.00043 -0.00389 -0.00431 -1.25993 D16 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D17 -1.25562 -0.00004 -0.00043 -0.00389 -0.00431 -1.25993 D18 3.02122 -0.00003 -0.00054 -0.00385 -0.00439 3.01683 D19 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D20 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D21 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D22 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D23 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D24 1.01580 0.00000 0.00012 0.00232 0.00244 1.01824 D25 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D26 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D27 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D28 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 D29 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006116 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.698007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259919 2.845618 -0.295622 2 1 0 -1.905681 2.844934 -1.157707 3 6 0 -1.132082 3.954079 0.401857 4 1 0 -1.658615 4.848067 0.126048 5 1 0 -0.492616 4.025771 1.259165 6 6 0 -0.606839 1.508141 -0.013987 7 1 0 -1.402734 0.773806 0.087572 8 1 0 -0.027269 1.204243 -0.881284 9 6 0 0.276125 1.429012 1.244223 10 1 0 0.430043 0.378639 1.480939 11 1 0 -0.260868 1.851277 2.089084 12 6 0 1.642835 2.075441 1.149826 13 1 0 2.245647 1.956723 2.034543 14 6 0 2.146090 2.721429 0.119807 15 1 0 1.592572 2.888675 -0.782789 16 1 0 3.139881 3.126429 0.149406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077126 0.000000 3 C 1.315867 2.064194 0.000000 4 H 2.084842 2.391988 1.073555 0.000000 5 H 2.097350 3.038486 1.071930 1.821999 0.000000 6 C 1.514819 2.186802 2.536025 3.504418 2.823548 7 H 2.111785 2.468450 3.207205 4.082469 3.574384 8 H 2.134605 2.509325 3.229344 4.117458 3.571987 9 C 2.595636 3.540392 3.011410 4.084540 2.708199 10 H 3.478236 4.301241 4.048262 5.116054 3.768562 11 H 2.770134 3.772853 2.833289 3.845512 2.338995 12 C 3.332938 4.302185 3.433498 4.431157 2.894113 13 H 4.302185 5.311582 4.250194 5.219721 3.518558 14 C 3.433498 4.250194 3.513601 4.358717 3.156297 15 H 2.894113 3.518558 3.156297 3.903257 3.132183 16 H 4.431157 5.219721 4.358717 5.098054 3.903257 6 7 8 9 10 6 C 0.000000 7 H 1.087662 0.000000 8 H 1.086490 1.736624 0.000000 9 C 1.539149 2.141425 2.158784 0.000000 10 H 2.141425 2.335958 2.543787 1.087662 0.000000 11 H 2.158784 2.543787 3.048985 1.086490 1.736624 12 C 2.595636 3.478236 2.770134 1.514819 2.111785 13 H 3.540392 4.301241 3.772853 2.186802 2.468450 14 C 3.011410 4.048262 2.833289 2.536025 3.207205 15 H 2.708199 3.768562 2.338995 2.823548 3.574384 16 H 4.084540 5.116054 3.845511 3.504418 4.082469 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 3.571987 2.097350 3.038486 1.071930 0.000000 16 H 4.117458 2.084842 2.391988 1.073555 1.821999 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 -1.631426 -0.048893 0.339953 2 1 0 -2.439982 0.015553 1.048672 3 6 0 -1.660647 -0.995856 -0.573236 4 1 0 -2.472227 -1.696983 -0.620994 5 1 0 -0.879461 -1.124823 -1.295836 6 6 0 -0.573968 1.021918 0.512645 7 1 0 -1.075714 1.985213 0.454988 8 1 0 -0.161789 0.958030 1.515883 9 6 0 0.573968 1.021918 -0.512645 10 1 0 1.075714 1.985213 -0.454988 11 1 0 0.161789 0.958030 -1.515883 12 6 0 1.631426 -0.048893 -0.339953 13 1 0 2.439982 0.015553 -1.048672 14 6 0 1.660647 -0.995856 0.573236 15 1 0 0.879461 -1.124823 1.295836 16 1 0 2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730930713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000218 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000031114 0.000023924 0.000057239 2 1 0.000003879 0.000005026 -0.000020723 3 6 0.000016347 -0.000050511 -0.000057895 4 1 -0.000008901 -0.000001217 -0.000001121 5 1 0.000002822 0.000002159 0.000011113 6 6 -0.000046367 0.000009170 -0.000028793 7 1 -0.000015218 0.000021070 -0.000017360 8 1 -0.000000470 0.000003606 -0.000022641 9 6 0.000045097 -0.000012683 0.000029463 10 1 0.000026879 0.000011346 0.000011215 11 1 0.000005239 0.000009657 0.000020127 12 6 0.000032284 -0.000020708 -0.000057857 13 1 0.000002508 0.000012742 0.000017359 14 6 -0.000037123 -0.000007261 0.000068840 15 1 -0.000002164 -0.000000323 -0.000011458 16 1 0.000006302 -0.000005998 0.000002491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068840 RMS 0.000026014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111560 RMS 0.000022002 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94102941D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037429 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R2 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R3 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R4 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R5 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R6 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R7 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R8 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R9 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R10 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R11 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R12 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R13 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R14 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A2 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A3 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A4 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A5 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A6 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A7 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A8 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A9 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A10 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A11 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A12 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A13 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A14 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A15 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A16 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A17 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A18 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A19 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A20 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A23 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 D2 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 D3 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D4 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D5 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D6 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D7 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D8 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D9 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D10 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D11 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D12 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D13 -1.32251 0.00000 -0.00006 0.00006 0.00000 -1.32251 D14 0.74650 0.00001 0.00012 -0.00017 -0.00005 0.74646 D15 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D16 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D17 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D18 3.01683 -0.00001 0.00000 -0.00021 -0.00021 3.01662 D19 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D20 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D21 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D22 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D23 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D24 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D25 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D26 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D27 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D28 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 D29 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3159 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.5148 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0736 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0719 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8822 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.9985 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1088 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1751 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.5626 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2548 -DE/DX = 0.0 ! ! A7 A(1,6,7) 107.3371 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.1794 -DE/DX = 0.0 ! ! A9 A(1,6,9) 116.4042 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.9834 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3997 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9834 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3997 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4042 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0235 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3371 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1794 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9985 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5626 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1751 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0685 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.898 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -178.6773 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 2.3561 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -56.1624 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 58.341 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -177.2335 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 122.6355 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -122.8611 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 1.5644 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 163.4988 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 48.5387 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -75.774 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 42.7715 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -72.1885 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 163.4988 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -72.1885 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 172.8515 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 48.5387 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -177.2335 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 1.5644 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.1624 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.6355 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 58.341 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.8611 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 2.3561 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.6773 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -178.898 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259919 2.845618 -0.295622 2 1 0 -1.905681 2.844934 -1.157707 3 6 0 -1.132082 3.954079 0.401857 4 1 0 -1.658615 4.848067 0.126048 5 1 0 -0.492616 4.025771 1.259165 6 6 0 -0.606839 1.508141 -0.013987 7 1 0 -1.402734 0.773806 0.087572 8 1 0 -0.027269 1.204243 -0.881284 9 6 0 0.276125 1.429012 1.244223 10 1 0 0.430043 0.378639 1.480939 11 1 0 -0.260868 1.851277 2.089084 12 6 0 1.642835 2.075441 1.149826 13 1 0 2.245647 1.956723 2.034543 14 6 0 2.146090 2.721429 0.119807 15 1 0 1.592572 2.888675 -0.782789 16 1 0 3.139881 3.126429 0.149406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077126 0.000000 3 C 1.315867 2.064194 0.000000 4 H 2.084842 2.391988 1.073555 0.000000 5 H 2.097350 3.038486 1.071930 1.821999 0.000000 6 C 1.514819 2.186802 2.536025 3.504418 2.823548 7 H 2.111785 2.468450 3.207205 4.082469 3.574384 8 H 2.134605 2.509325 3.229344 4.117458 3.571987 9 C 2.595636 3.540392 3.011410 4.084540 2.708199 10 H 3.478236 4.301241 4.048262 5.116054 3.768562 11 H 2.770134 3.772853 2.833289 3.845512 2.338995 12 C 3.332938 4.302185 3.433498 4.431157 2.894113 13 H 4.302185 5.311582 4.250194 5.219721 3.518558 14 C 3.433498 4.250194 3.513601 4.358717 3.156297 15 H 2.894113 3.518558 3.156297 3.903257 3.132183 16 H 4.431157 5.219721 4.358717 5.098054 3.903257 6 7 8 9 10 6 C 0.000000 7 H 1.087662 0.000000 8 H 1.086490 1.736624 0.000000 9 C 1.539149 2.141425 2.158784 0.000000 10 H 2.141425 2.335958 2.543787 1.087662 0.000000 11 H 2.158784 2.543787 3.048985 1.086490 1.736624 12 C 2.595636 3.478236 2.770134 1.514819 2.111785 13 H 3.540392 4.301241 3.772853 2.186802 2.468450 14 C 3.011410 4.048262 2.833289 2.536025 3.207205 15 H 2.708199 3.768562 2.338995 2.823548 3.574384 16 H 4.084540 5.116054 3.845511 3.504418 4.082469 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 3.571987 2.097350 3.038486 1.071930 0.000000 16 H 4.117458 2.084842 2.391988 1.073555 1.821999 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 -1.631426 -0.048893 0.339953 2 1 0 -2.439982 0.015553 1.048672 3 6 0 -1.660647 -0.995856 -0.573236 4 1 0 -2.472227 -1.696983 -0.620994 5 1 0 -0.879461 -1.124823 -1.295836 6 6 0 -0.573968 1.021918 0.512645 7 1 0 -1.075714 1.985213 0.454988 8 1 0 -0.161789 0.958030 1.515883 9 6 0 0.573968 1.021918 -0.512645 10 1 0 1.075714 1.985213 -0.454988 11 1 0 0.161789 0.958030 -1.515883 12 6 0 1.631426 -0.048893 -0.339953 13 1 0 2.439982 0.015553 -1.048672 14 6 0 1.660647 -0.995856 0.573236 15 1 0 0.879461 -1.124823 1.295836 16 1 0 2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255862 0.403811 0.548284 -0.052350 -0.049626 0.268280 2 H 0.403811 0.465880 -0.044973 -0.002727 0.002265 -0.042417 3 C 0.548284 -0.044973 5.202859 0.397001 0.396640 -0.069816 4 H -0.052350 -0.002727 0.397001 0.468710 -0.021470 0.002537 5 H -0.049626 0.002265 0.396640 -0.021470 0.455065 -0.002900 6 C 0.268280 -0.042417 -0.069816 0.002537 -0.002900 5.429769 7 H -0.050645 -0.000821 0.001054 -0.000058 0.000025 0.390280 8 H -0.048593 -0.000361 0.000876 -0.000053 0.000042 0.382916 9 C -0.072174 0.002274 -0.003172 0.000014 -0.001321 0.257304 10 H 0.003276 -0.000028 -0.000034 0.000000 0.000093 -0.041988 11 H -0.002282 0.000023 0.002151 -0.000044 0.000036 -0.042191 12 C 0.003953 -0.000068 -0.001534 0.000007 0.001306 -0.072174 13 H -0.000068 0.000000 0.000024 0.000000 0.000027 0.002274 14 C -0.001534 0.000024 -0.002597 0.000034 0.001269 -0.003172 15 H 0.001306 0.000027 0.001269 0.000010 0.000022 -0.001321 16 H 0.000007 0.000000 0.000034 0.000000 0.000010 0.000014 7 8 9 10 11 12 1 C -0.050645 -0.048593 -0.072174 0.003276 -0.002282 0.003953 2 H -0.000821 -0.000361 0.002274 -0.000028 0.000023 -0.000068 3 C 0.001054 0.000876 -0.003172 -0.000034 0.002151 -0.001534 4 H -0.000058 -0.000053 0.000014 0.000000 -0.000044 0.000007 5 H 0.000025 0.000042 -0.001321 0.000093 0.000036 0.001306 6 C 0.390280 0.382916 0.257304 -0.041988 -0.042191 -0.072174 7 H 0.506690 -0.028477 -0.041988 -0.003295 -0.001064 0.003276 8 H -0.028477 0.509656 -0.042191 -0.001064 0.003381 -0.002282 9 C -0.041988 -0.042191 5.429769 0.390280 0.382916 0.268280 10 H -0.003295 -0.001064 0.390280 0.506690 -0.028477 -0.050645 11 H -0.001064 0.003381 0.382916 -0.028477 0.509656 -0.048593 12 C 0.003276 -0.002282 0.268280 -0.050645 -0.048593 5.255862 13 H -0.000028 0.000023 -0.042417 -0.000821 -0.000361 0.403811 14 C -0.000034 0.002151 -0.069816 0.001054 0.000876 0.548284 15 H 0.000093 0.000036 -0.002900 0.000025 0.000042 -0.049626 16 H 0.000000 -0.000044 0.002537 -0.000058 -0.000053 -0.052350 13 14 15 16 1 C -0.000068 -0.001534 0.001306 0.000007 2 H 0.000000 0.000024 0.000027 0.000000 3 C 0.000024 -0.002597 0.001269 0.000034 4 H 0.000000 0.000034 0.000010 0.000000 5 H 0.000027 0.001269 0.000022 0.000010 6 C 0.002274 -0.003172 -0.001321 0.000014 7 H -0.000028 -0.000034 0.000093 0.000000 8 H 0.000023 0.002151 0.000036 -0.000044 9 C -0.042417 -0.069816 -0.002900 0.002537 10 H -0.000821 0.001054 0.000025 -0.000058 11 H -0.000361 0.000876 0.000042 -0.000053 12 C 0.403811 0.548284 -0.049626 -0.052350 13 H 0.465880 -0.044973 0.002265 -0.002727 14 C -0.044973 5.202859 0.396640 0.397001 15 H 0.002265 0.396640 0.455065 -0.021470 16 H -0.002727 0.397001 -0.021470 0.468710 Mulliken charges: 1 1 C -0.207508 2 H 0.217092 3 C -0.428067 4 H 0.208387 5 H 0.218517 6 C -0.457396 7 H 0.224993 8 H 0.223983 9 C -0.457396 10 H 0.224993 11 H 0.223983 12 C -0.207508 13 H 0.217092 14 C -0.428067 15 H 0.218517 16 H 0.208387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009583 3 C -0.001163 6 C -0.008420 9 C -0.008420 12 C 0.009583 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= -2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= -2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= -3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= -19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0524 ZZZY= 0.0000 XXYY= -117.4352 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= 4.3252 ZZXY= 0.0000 N-N= 2.237730930713D+02 E-N=-9.858041605951D+02 KE= 2.312702644019D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|DSB113|01-Mar-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.2599192148,2.8456178704,-0.2956217685|H,-1.90568 12596,2.8449341919,-1.1577066464|C,-1.1320822752,3.9540793982,0.401857 1691|H,-1.6586152512,4.848066675,0.1260477108|H,-0.4926156833,4.025770 9124,1.2591650204|C,-0.6068394927,1.5081408019,-0.013986704|H,-1.40273 39618,0.7738061785,0.0875721684|H,-0.0272687321,1.2042428326,-0.881283 7295|C,0.2761250981,1.4290120877,1.2442226376|H,0.4300429833,0.3786387 048,1.4809389101|H,-0.2608679655,1.8512769188,2.0890843026|C,1.6428347 969,2.0754409603,1.1498264112|H,2.2456471089,1.9567232781,2.0345426656 |C,2.1460903277,2.721429297,0.1198074556|H,1.5925718248,2.8886751692,- 0.782788819|H,3.1398813366,3.1264286232,0.1494057559||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Dip ole=-0.0597403,-0.1660794,0.0314788|Quadrupole=-0.6077287,-0.1689534,0 .7766822,0.4930922,1.3106223,-0.3379676|PG=C01 [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 13:46:50 2016.