Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4972. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).ch k Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq 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 -6.14038 -0.41405 0.28474 H -5.516 -1.16018 0.73008 H -7.19169 -0.58625 0.18477 C -4.08655 0.99691 -0.00882 H -3.90615 2.04538 0.10551 H -3.5822 0.64146 -0.88299 C -3.55899 0.24733 1.22868 H -2.50768 0.41953 1.32865 H -4.06334 0.60278 2.10286 C -5.59966 0.74907 -0.15269 H -6.22403 1.4952 -0.59804 C -4.97779 -1.80256 1.51177 H -5.7126 -1.18114 1.97952 H -5.15819 -2.85103 1.39745 C -3.81863 -1.26168 1.06414 H -3.08381 -1.8831 0.5964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,15) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,15) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,15) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,15) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(7,15,12) 120.0 estimate D2E/DX2 ! ! A23 A(7,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -60.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,15) -180.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,15) -60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,15) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) -150.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) 30.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 90.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -90.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -30.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 150.0 estimate D2E/DX2 ! ! D20 D(4,7,15,12) -90.0 estimate D2E/DX2 ! ! D21 D(4,7,15,16) 90.0 estimate D2E/DX2 ! ! D22 D(8,7,15,12) 150.0 estimate D2E/DX2 ! ! D23 D(8,7,15,16) -30.0 estimate D2E/DX2 ! ! D24 D(9,7,15,12) 30.0 estimate D2E/DX2 ! ! D25 D(9,7,15,16) -150.0 estimate D2E/DX2 ! ! D26 D(13,12,15,7) -0.0001 estimate D2E/DX2 ! ! D27 D(13,12,15,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,12,15,7) -179.9999 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 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 -6.140381 -0.414047 0.284738 2 1 0 -5.516002 -1.160184 0.730081 3 1 0 -7.191691 -0.586249 0.184771 4 6 0 -4.086555 0.996909 -0.008815 5 1 0 -3.906155 2.045377 0.105507 6 1 0 -3.582200 0.641456 -0.882989 7 6 0 -3.558988 0.247327 1.228682 8 1 0 -2.507678 0.419529 1.328650 9 1 0 -4.063342 0.602780 2.102856 10 6 0 -5.599655 0.749067 -0.152695 11 1 0 -6.224034 1.495203 -0.598039 12 6 0 -4.977788 -1.802561 1.511770 13 1 0 -5.712603 -1.181144 1.979517 14 1 0 -5.158188 -2.851030 1.397449 15 6 0 -3.818629 -1.261684 1.064144 16 1 0 -3.083814 -1.883102 0.596399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210284 1.070000 0.000000 6 H 3.003658 3.096367 3.959267 1.070000 1.747303 7 C 2.827019 2.461624 3.870547 1.540000 2.148263 8 H 3.870547 3.450187 4.925447 2.148263 2.468846 9 H 2.941697 2.665103 3.857384 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 3.052261 2.425200 2.272510 2.483995 12 C 2.187510 1.146019 2.853368 3.308098 4.234691 13 H 1.908849 1.264983 2.400565 3.367701 4.145553 14 H 2.853369 1.852666 3.276425 4.234692 5.216465 15 C 2.591620 1.732909 3.550642 2.514809 3.444314 16 H 3.405562 2.540870 4.327346 3.109057 4.043534 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514809 3.444314 2.732978 0.000000 11 H 2.790944 3.463607 4.322095 3.572092 1.070000 12 C 3.695370 2.509019 3.327561 2.640315 3.109335 13 H 4.006797 2.691159 3.641061 2.432624 2.878332 14 H 4.458878 3.490808 4.210284 3.691218 3.944431 15 C 2.732978 1.540000 2.148263 2.148263 2.948875 16 H 2.968226 2.272510 2.483995 3.067328 3.717379 11 12 13 14 15 11 H 0.000000 12 C 4.108488 0.000000 13 H 3.750758 1.070000 0.000000 14 H 4.899770 1.070000 1.853294 0.000000 15 C 4.018613 1.355200 2.105120 2.105120 0.000000 16 H 4.764515 2.105120 3.052261 2.425200 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127848 1.496446 -0.018545 2 1 0 -0.780431 0.940849 -0.124571 3 1 0 0.094244 2.559649 0.097084 4 6 0 1.369148 -0.676676 -0.197127 5 1 0 2.227860 -1.063693 0.310546 6 1 0 1.429678 -0.920598 -1.237193 7 6 0 0.094492 -1.298813 0.402705 8 1 0 0.128096 -2.362016 0.287077 9 1 0 0.033962 -1.054891 1.442771 10 6 0 1.320783 0.853542 -0.030709 11 1 0 2.229062 1.409139 0.075316 12 6 0 -1.748437 0.381266 0.126805 13 1 0 -1.369004 0.880965 0.993542 14 1 0 -2.607150 0.768283 -0.380866 15 6 0 -1.141411 -0.741797 -0.327964 16 1 0 -1.520845 -1.241496 -1.194700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059378 3.8753529 2.3984562 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 234.6592751269 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= 3.94D-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=4724526. 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) = -231.481634285 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.9981 ********************************************************************** 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 -- -11.17546 -11.16567 -11.16392 -11.16333 -11.16111 Alpha occ. eigenvalues -- -11.11728 -1.14494 -1.04162 -0.99676 -0.85628 Alpha occ. eigenvalues -- -0.81989 -0.72044 -0.68389 -0.62401 -0.61790 Alpha occ. eigenvalues -- -0.58094 -0.55425 -0.53456 -0.51279 -0.47460 Alpha occ. eigenvalues -- -0.46126 -0.33820 -0.27729 Alpha virt. eigenvalues -- 0.14794 0.18566 0.28351 0.30872 0.31382 Alpha virt. eigenvalues -- 0.33032 0.35254 0.35842 0.37279 0.38089 Alpha virt. eigenvalues -- 0.39215 0.43662 0.45477 0.50152 0.54359 Alpha virt. eigenvalues -- 0.60017 0.62026 0.86053 0.92315 0.94034 Alpha virt. eigenvalues -- 0.97752 1.00802 1.02023 1.02398 1.03965 Alpha virt. eigenvalues -- 1.07990 1.10651 1.14046 1.17310 1.19433 Alpha virt. eigenvalues -- 1.22731 1.26050 1.30184 1.33130 1.33962 Alpha virt. eigenvalues -- 1.36421 1.37391 1.39660 1.41976 1.43683 Alpha virt. eigenvalues -- 1.46310 1.48550 1.64125 1.71555 1.73994 Alpha virt. eigenvalues -- 1.83620 2.02120 2.16675 2.23264 2.36859 Alpha virt. eigenvalues -- 2.64221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.608338 0.489696 0.381835 -0.081332 0.002324 0.000107 2 H 0.489696 0.899946 -0.038162 -0.002531 -0.000104 -0.000240 3 H 0.381835 -0.038162 0.488282 0.002861 -0.000030 -0.000060 4 C -0.081332 -0.002531 0.002861 5.463410 0.389633 0.385079 5 H 0.002324 -0.000104 -0.000030 0.389633 0.502579 -0.024184 6 H 0.000107 -0.000240 -0.000060 0.385079 -0.024184 0.496101 7 C 0.009191 0.006045 -0.000166 0.245228 -0.039575 -0.043389 8 H -0.000399 -0.000127 0.000003 -0.043114 -0.002318 -0.000599 9 H 0.000242 -0.000548 -0.000006 -0.047133 -0.001357 0.003119 10 C 0.552520 -0.084799 -0.039405 0.269261 -0.045983 -0.046267 11 H -0.045054 0.003649 -0.003630 -0.034077 -0.002452 0.000645 12 C -0.274529 -0.417238 0.011310 0.003212 -0.000051 0.000561 13 H -0.072801 -0.125761 0.004441 0.000945 -0.000005 -0.000008 14 H 0.007273 -0.007254 -0.000288 -0.000063 0.000000 0.000007 15 C -0.134678 -0.150647 0.003048 -0.097681 0.004421 -0.002522 16 H 0.000685 0.000414 -0.000016 0.000953 -0.000020 0.000385 7 8 9 10 11 12 1 C 0.009191 -0.000399 0.000242 0.552520 -0.045054 -0.274529 2 H 0.006045 -0.000127 -0.000548 -0.084799 0.003649 -0.417238 3 H -0.000166 0.000003 -0.000006 -0.039405 -0.003630 0.011310 4 C 0.245228 -0.043114 -0.047133 0.269261 -0.034077 0.003212 5 H -0.039575 -0.002318 -0.001357 -0.045983 -0.002452 -0.000051 6 H -0.043389 -0.000599 0.003119 -0.046267 0.000645 0.000561 7 C 5.436162 0.391830 0.394555 -0.086391 0.002177 -0.111375 8 H 0.391830 0.483861 -0.020153 0.004207 -0.000041 0.003314 9 H 0.394555 -0.020153 0.483596 -0.000046 -0.000061 0.000726 10 C -0.086391 0.004207 -0.000046 5.277751 0.405206 0.010419 11 H 0.002177 -0.000041 -0.000061 0.405206 0.459007 -0.000529 12 C -0.111375 0.003314 0.000726 0.010419 -0.000529 6.043522 13 H -0.000486 0.000044 0.001480 0.004927 -0.000236 0.481803 14 H 0.002519 -0.000045 0.000049 0.000009 0.000001 0.389275 15 C 0.272868 -0.040032 -0.048069 0.015688 -0.000600 0.575102 16 H -0.026164 -0.002119 0.001488 0.000098 0.000000 -0.040702 13 14 15 16 1 C -0.072801 0.007273 -0.134678 0.000685 2 H -0.125761 -0.007254 -0.150647 0.000414 3 H 0.004441 -0.000288 0.003048 -0.000016 4 C 0.000945 -0.000063 -0.097681 0.000953 5 H -0.000005 0.000000 0.004421 -0.000020 6 H -0.000008 0.000007 -0.002522 0.000385 7 C -0.000486 0.002519 0.272868 -0.026164 8 H 0.000044 -0.000045 -0.040032 -0.002119 9 H 0.001480 0.000049 -0.048069 0.001488 10 C 0.004927 0.000009 0.015688 0.000098 11 H -0.000236 0.000001 -0.000600 0.000000 12 C 0.481803 0.389275 0.575102 -0.040702 13 H 0.479084 -0.014876 -0.041823 0.001536 14 H -0.014876 0.412988 -0.044185 -0.001521 15 C -0.041823 -0.044185 5.520337 0.409937 16 H 0.001536 -0.001521 0.409937 0.428450 Mulliken charges: 1 1 C -0.443417 2 H 0.427661 3 H 0.189982 4 C -0.454649 5 H 0.217122 6 H 0.231266 7 C -0.453029 8 H 0.225688 9 H 0.232119 10 C -0.237193 11 H 0.215995 12 C -0.674821 13 H 0.281735 14 H 0.256111 15 C -0.241166 16 H 0.226596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174226 4 C -0.006261 7 C 0.004778 10 C -0.021198 12 C -0.136975 15 C -0.014570 Electronic spatial extent (au): = 571.7597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2070 Y= -0.1095 Z= 0.0185 Tot= 0.2349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9131 YY= -38.6286 ZZ= -40.1765 XY= -2.4845 XZ= 1.4783 YZ= 1.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9930 YY= 0.2774 ZZ= -1.2704 XY= -2.4845 XZ= 1.4783 YZ= 1.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4530 YYY= -0.7099 ZZZ= 0.0661 XYY= -0.0596 XXY= 5.6757 XXZ= -3.3820 XZZ= -1.6800 YZZ= -3.1852 YYZ= 0.4117 XYZ= -1.2368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.9437 YYYY= -303.5210 ZZZZ= -75.6591 XXXY= -10.0966 XXXZ= 13.7054 YYYX= -3.3042 YYYZ= 5.2890 ZZZX= 1.2902 ZZZY= 3.4163 XXYY= -115.9189 XXZZ= -79.4524 YYZZ= -68.2127 XXYZ= 1.4209 YYXZ= 2.8075 ZZXY= -2.2733 N-N= 2.346592751269D+02 E-N=-1.007837864339D+03 KE= 2.319287956123D+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 -0.051606703 0.094422764 -0.089670688 2 1 -0.093820806 0.077655657 -0.134535606 3 1 -0.008479429 0.000194965 0.000078444 4 6 -0.021011130 -0.004416580 0.006114599 5 1 0.002872067 0.010284440 -0.001194927 6 1 0.006719767 -0.000134101 -0.009152787 7 6 -0.001813907 -0.022390826 -0.017099480 8 1 0.009871433 0.001508758 0.003341728 9 1 -0.002375401 0.004005018 0.007704398 10 6 -0.007108430 -0.045123832 0.017964634 11 1 0.001016437 0.006376980 -0.000969777 12 6 0.138272284 -0.070755010 0.107021163 13 1 0.018457947 -0.029828005 0.056310048 14 1 -0.006172399 -0.001086791 -0.000856384 15 6 0.014522829 -0.022268800 0.058298040 16 1 0.000655440 0.001555366 -0.003353404 ------------------------------------------------------------------- Cartesian Forces: Max 0.138272284 RMS 0.045859357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.953189464 RMS 0.204211076 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.58547936D+00 EMin= 2.36824036D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.30633992 RMS(Int)= 0.01340845 Iteration 2 RMS(Cart)= 0.04342135 RMS(Int)= 0.00085139 Iteration 3 RMS(Cart)= 0.00079668 RMS(Int)= 0.00081611 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00081611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.16489 0.00000 -0.02888 -0.02888 1.99313 R2 2.02201 0.00829 0.00000 0.00145 0.00145 2.02346 R3 2.56096 -0.15879 0.00000 -0.02563 -0.02563 2.53533 R4 2.02201 0.01043 0.00000 0.00183 0.00183 2.02383 R5 2.02201 0.01069 0.00000 0.00187 0.00187 2.02388 R6 2.91018 0.29635 0.00000 0.05432 0.05432 2.96450 R7 2.91018 0.15507 0.00000 0.02843 0.02843 2.93860 R8 2.02201 0.01025 0.00000 0.00180 0.00180 2.02380 R9 2.02201 0.00874 0.00000 0.00153 0.00153 2.02354 R10 2.91018 0.06875 0.00000 0.01260 0.01260 2.92278 R11 2.02201 0.00426 0.00000 0.00075 0.00075 2.02275 R12 2.02201 -0.00538 0.00000 -0.00094 -0.00094 2.02106 R13 2.02201 0.00220 0.00000 0.00038 0.00038 2.02239 R14 2.56096 -0.03453 0.00000 -0.00557 -0.00557 2.55538 R15 2.02201 0.00101 0.00000 0.00018 0.00018 2.02218 A1 2.09440 -0.00693 0.00000 -0.00136 -0.00139 2.09301 A2 2.09440 0.01597 0.00000 0.00314 0.00311 2.09751 A3 2.09440 -0.00904 0.00000 -0.00178 -0.00180 2.09259 A4 1.91063 0.12431 0.00000 0.02151 0.01825 1.92889 A5 1.91063 -0.32257 0.00000 -0.06201 -0.06062 1.85002 A6 1.91063 -0.31209 0.00000 -0.05974 -0.05819 1.85244 A7 1.91063 -0.18815 0.00000 -0.03420 -0.03507 1.87556 A8 1.91063 -0.25469 0.00000 -0.04724 -0.04880 1.86184 A9 1.91063 0.95319 0.00000 0.18169 0.18268 2.09332 A10 1.91063 -0.30517 0.00000 -0.05941 -0.05811 1.85252 A11 1.91063 -0.08748 0.00000 -0.01456 -0.01554 1.89509 A12 1.91063 0.73331 0.00000 0.13978 0.14025 2.05088 A13 1.91063 0.09582 0.00000 0.01658 0.01477 1.92540 A14 1.91063 -0.24575 0.00000 -0.04740 -0.04572 1.86491 A15 1.91063 -0.19073 0.00000 -0.03499 -0.03688 1.87375 A16 2.09440 0.46110 0.00000 0.08758 0.08756 2.18196 A17 2.09440 -0.22581 0.00000 -0.04286 -0.04287 2.05153 A18 2.09440 -0.23529 0.00000 -0.04472 -0.04473 2.04966 A19 2.09440 -0.01692 0.00000 -0.00332 -0.00334 2.09105 A20 2.09440 0.02372 0.00000 0.00466 0.00464 2.09904 A21 2.09440 -0.00681 0.00000 -0.00134 -0.00135 2.09304 A22 2.09440 0.16792 0.00000 0.03189 0.03183 2.12622 A23 2.09440 -0.08604 0.00000 -0.01636 -0.01642 2.07798 A24 2.09440 -0.08188 0.00000 -0.01554 -0.01560 2.07880 D1 0.00000 -0.04226 0.00000 -0.00894 -0.00894 -0.00894 D2 3.14159 -0.08895 0.00000 -0.01896 -0.01897 3.12262 D3 3.14159 0.02208 0.00000 0.00474 0.00474 -3.13685 D4 0.00000 -0.02461 0.00000 -0.00528 -0.00528 -0.00528 D5 -1.04720 0.10607 0.00000 0.02128 0.01975 -1.02745 D6 1.04720 -0.01703 0.00000 -0.00370 -0.00474 1.04245 D7 3.14159 0.14487 0.00000 0.03013 0.03016 -3.11144 D8 1.04720 -0.05443 0.00000 -0.01130 -0.01182 1.03537 D9 3.14159 -0.17752 0.00000 -0.03628 -0.03632 3.10527 D10 -1.04720 -0.01563 0.00000 -0.00245 -0.00142 -1.04862 D11 3.14159 0.10213 0.00000 0.02116 0.02117 -3.12043 D12 -1.04720 -0.02097 0.00000 -0.00382 -0.00333 -1.05053 D13 1.04720 0.14092 0.00000 0.03000 0.03157 1.07877 D14 -2.61799 -0.14958 0.00000 -0.03106 -0.02991 -2.64790 D15 0.52360 -0.10289 0.00000 -0.02104 -0.01989 0.50371 D16 1.57080 0.04525 0.00000 0.00811 0.00718 1.57797 D17 -1.57080 0.09194 0.00000 0.01813 0.01719 -1.55360 D18 -0.52360 -0.15205 0.00000 -0.03233 -0.03254 -0.55613 D19 2.61799 -0.10537 0.00000 -0.02231 -0.02252 2.59547 D20 -1.57080 -0.25168 0.00000 -0.05352 -0.05360 -1.62440 D21 1.57080 -0.15379 0.00000 -0.03250 -0.03260 1.53820 D22 2.61799 -0.17649 0.00000 -0.03732 -0.03664 2.58136 D23 -0.52360 -0.07860 0.00000 -0.01631 -0.01563 -0.53923 D24 0.52360 -0.02656 0.00000 -0.00717 -0.00776 0.51584 D25 -2.61799 0.07134 0.00000 0.01384 0.01325 -2.60475 D26 0.00000 -0.00621 0.00000 -0.00122 -0.00122 -0.00122 D27 3.14159 -0.10410 0.00000 -0.02224 -0.02224 3.11935 D28 -3.14159 0.04616 0.00000 0.00991 0.00991 -3.13168 D29 0.00000 -0.05174 0.00000 -0.01110 -0.01110 -0.01110 Item Value Threshold Converged? Maximum Force 0.953189 0.000450 NO RMS Force 0.204211 0.000300 NO Maximum Displacement 0.981556 0.001800 NO RMS Displacement 0.342272 0.001200 NO Predicted change in Energy=-5.327465D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.462682 -0.192378 -0.015666 2 1 0 -6.035419 -1.067767 0.388770 3 1 0 -7.508651 -0.164453 -0.243072 4 6 0 -4.168552 0.968829 0.016511 5 1 0 -3.958745 2.002330 0.203130 6 1 0 -3.675006 0.640742 -0.875561 7 6 0 -3.544205 0.177049 1.218278 8 1 0 -2.498852 0.409794 1.217193 9 1 0 -4.000099 0.518062 2.125200 10 6 0 -5.696172 0.881131 -0.260689 11 1 0 -6.170064 1.740613 -0.687845 12 6 0 -4.681558 -2.012535 1.800196 13 1 0 -5.439512 -1.461199 2.315333 14 1 0 -4.726990 -3.081424 1.772834 15 6 0 -3.660225 -1.365087 1.194992 16 1 0 -2.900971 -1.936059 0.702422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.054717 0.000000 3 H 1.070769 1.840004 0.000000 4 C 2.571472 2.787739 3.536662 0.000000 5 H 3.336812 3.711136 4.182808 1.070967 0.000000 6 H 3.033916 3.176331 3.968024 1.070991 1.760115 7 C 3.190078 2.905821 4.238986 1.568747 2.129324 8 H 4.194580 3.921323 5.249783 2.131209 2.386584 9 H 3.339513 3.110076 4.287713 2.162900 2.428810 10 C 1.341639 2.082087 2.092519 1.555042 2.119167 11 H 2.067342 3.010685 2.370425 2.257835 2.398388 12 C 3.127736 2.172016 3.947507 3.511871 4.380893 13 H 2.844352 2.054638 3.536711 3.578401 4.318577 14 H 3.815487 2.771721 4.506688 4.449839 5.375754 15 C 3.270276 2.525854 4.280180 2.663527 3.523124 16 H 4.030119 3.267579 5.026257 3.242777 4.108416 6 7 8 9 10 6 H 0.000000 7 C 2.148554 0.000000 8 H 2.411700 1.070950 0.000000 9 H 3.020811 1.070811 1.757822 0.000000 10 C 2.126257 2.704448 3.553751 2.949737 0.000000 11 H 2.733179 3.601829 4.344887 3.757207 1.070395 12 C 3.900346 2.535050 3.312367 2.640821 3.694590 13 H 4.208734 2.734880 3.654313 2.454697 3.491171 14 H 4.687770 3.510578 4.178749 3.689015 4.558111 15 C 2.882838 1.546669 2.121198 2.127686 3.362973 16 H 3.119144 2.268277 2.435101 3.042217 4.083784 11 12 13 14 15 11 H 0.000000 12 C 4.742586 0.000000 13 H 4.450211 1.069501 0.000000 14 H 5.602628 1.070204 1.851248 0.000000 15 C 4.414718 1.352251 2.104819 2.101833 0.000000 16 H 5.112507 2.093190 3.044858 2.406655 1.070094 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 1.245916 1.421275 -0.060364 2 1 0 0.214006 1.557089 -0.231077 3 1 0 1.885587 2.272817 0.050282 4 6 0 0.946927 -1.131275 -0.147323 5 1 0 1.472356 -1.873185 0.418773 6 1 0 0.953537 -1.379640 -1.189096 7 6 0 -0.542730 -1.189514 0.341042 8 1 0 -0.878387 -2.189227 0.154377 9 1 0 -0.566129 -0.979362 1.390767 10 6 0 1.762008 0.184488 0.002897 11 1 0 2.817074 0.095851 0.160135 12 6 0 -1.842417 0.979739 0.163189 13 1 0 -1.366622 1.317383 1.059542 14 1 0 -2.555507 1.607489 -0.329527 15 6 0 -1.556001 -0.241439 -0.342055 16 1 0 -2.058130 -0.568856 -1.228489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9256272 2.8329263 1.9338724 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 220.9955980179 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975042 -0.003160 0.007512 0.221873 Ang= -25.66 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=4723676. 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) = -231.670182500 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0023 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 0.016078127 0.036226793 -0.012936163 2 1 -0.004832115 -0.006159203 -0.001591963 3 1 -0.002389868 -0.002490214 -0.000058619 4 6 -0.021199761 -0.012604601 0.001912117 5 1 0.007245114 0.009047578 -0.003304474 6 1 0.007933490 0.003390364 -0.009823731 7 6 -0.013812006 -0.020217865 -0.010422824 8 1 0.008525863 0.006461897 0.004251791 9 1 -0.000623111 0.005383286 0.007792531 10 6 -0.004443552 -0.035341966 0.019699731 11 1 0.004464342 0.006486816 -0.001486941 12 6 0.046762908 0.017133406 -0.016299495 13 1 -0.002010706 -0.003437465 0.003974271 14 1 -0.004126634 -0.002113951 0.002464134 15 6 -0.040385404 -0.003209085 0.020049991 16 1 0.002813313 0.001444210 -0.004220357 ------------------------------------------------------------------- Cartesian Forces: Max 0.046762908 RMS 0.014627554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040642565 RMS 0.010695274 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-01 DEPred=-5.33D-01 R= 3.54D-01 Trust test= 3.54D-01 RLast= 3.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01216 0.01231 Eigenvalues --- 0.02681 0.02682 0.02682 0.02695 0.03404 Eigenvalues --- 0.03732 0.05283 0.05372 0.09859 0.10227 Eigenvalues --- 0.13217 0.13425 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22000 0.22031 Eigenvalues --- 0.22222 0.28152 0.28517 0.28519 0.36997 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53376 Eigenvalues --- 0.53904 5.02781 RFO step: Lambda=-6.40911754D-02 EMin= 2.36823830D-03 Quartic linear search produced a step of 0.70972. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.22313239 RMS(Int)= 0.01458069 Iteration 2 RMS(Cart)= 0.02755631 RMS(Int)= 0.00139229 Iteration 3 RMS(Cart)= 0.00049076 RMS(Int)= 0.00137093 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00137093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99313 0.00254 -0.02050 0.05364 0.03314 2.02627 R2 2.02346 0.00228 0.00103 0.00460 0.00563 2.02909 R3 2.53533 -0.02979 -0.01819 -0.02118 -0.03937 2.49596 R4 2.02383 0.00957 0.00130 0.02609 0.02739 2.05122 R5 2.02388 0.01080 0.00133 0.02973 0.03106 2.05494 R6 2.96450 0.00395 0.03856 -0.06513 -0.02657 2.93793 R7 2.93860 -0.00929 0.02017 -0.07707 -0.05689 2.88171 R8 2.02380 0.00972 0.00127 0.02659 0.02786 2.05167 R9 2.02354 0.00858 0.00109 0.02355 0.02464 2.04817 R10 2.92278 -0.01011 0.00894 -0.05682 -0.04788 2.87490 R11 2.02275 0.00383 0.00053 0.01040 0.01093 2.03368 R12 2.02106 0.00157 -0.00067 0.00625 0.00558 2.02664 R13 2.02239 0.00222 0.00027 0.00612 0.00640 2.02879 R14 2.55538 -0.04064 -0.00396 -0.07944 -0.08340 2.47199 R15 2.02218 0.00317 0.00013 0.00931 0.00944 2.03162 A1 2.09301 -0.00643 -0.00099 -0.03648 -0.03783 2.05518 A2 2.09751 0.00768 0.00221 0.04157 0.04342 2.14092 A3 2.09259 -0.00127 -0.00128 -0.00558 -0.00722 2.08537 A4 1.92889 -0.00108 0.01295 -0.09493 -0.08349 1.84540 A5 1.85002 -0.01033 -0.04302 0.00732 -0.03401 1.81601 A6 1.85244 -0.00769 -0.04130 0.02833 -0.01109 1.84135 A7 1.87556 -0.00386 -0.02489 0.06852 0.04002 1.91558 A8 1.86184 -0.00677 -0.03463 0.07323 0.03422 1.89605 A9 2.09332 0.02864 0.12965 -0.09430 0.03386 2.12717 A10 1.85252 -0.01167 -0.04124 -0.02292 -0.06254 1.78998 A11 1.89509 -0.00090 -0.01103 0.06711 0.05220 1.94730 A12 2.05088 0.02168 0.09954 -0.07363 0.02338 2.07426 A13 1.92540 -0.00013 0.01048 -0.06849 -0.05790 1.86750 A14 1.86491 -0.00512 -0.03245 0.01419 -0.01663 1.84829 A15 1.87375 -0.00453 -0.02617 0.07572 0.04453 1.91829 A16 2.18196 0.03020 0.06214 0.02308 0.08483 2.26679 A17 2.05153 -0.00801 -0.03043 0.02904 -0.00183 2.04970 A18 2.04966 -0.02221 -0.03175 -0.05252 -0.08463 1.96504 A19 2.09105 -0.00645 -0.00237 -0.03431 -0.03691 2.05414 A20 2.09904 0.00327 0.00330 0.01385 0.01691 2.11595 A21 2.09304 0.00317 -0.00096 0.02015 0.01896 2.11200 A22 2.12622 0.01646 0.02259 0.03351 0.05444 2.18066 A23 2.07798 -0.01180 -0.01165 -0.03790 -0.05113 2.02685 A24 2.07880 -0.00473 -0.01107 0.00270 -0.01014 2.06866 D1 -0.00894 -0.00104 -0.00635 -0.01137 -0.01708 -0.02602 D2 3.12262 -0.00352 -0.01346 -0.06007 -0.07414 3.04848 D3 -3.13685 0.00161 0.00337 0.02961 0.03359 -3.10326 D4 -0.00528 -0.00088 -0.00375 -0.01910 -0.02348 -0.02876 D5 -1.02745 0.00577 0.01402 0.05188 0.06504 -0.96240 D6 1.04245 -0.00115 -0.00337 -0.00644 -0.01142 1.03103 D7 -3.11144 0.00768 0.02140 0.09709 0.11916 -2.99227 D8 1.03537 -0.00266 -0.00839 -0.02054 -0.02974 1.00563 D9 3.10527 -0.00958 -0.02578 -0.07886 -0.10621 2.99907 D10 -1.04862 -0.00075 -0.00101 0.02466 0.02438 -1.02424 D11 -3.12043 0.00560 0.01502 0.07057 0.08649 -3.03394 D12 -1.05053 -0.00132 -0.00236 0.01225 0.01002 -1.04051 D13 1.07877 0.00752 0.02241 0.11578 0.14061 1.21937 D14 -2.64790 -0.00635 -0.02123 -0.10240 -0.12246 -2.77036 D15 0.50371 -0.00394 -0.01412 -0.05416 -0.06800 0.43571 D16 1.57797 0.00197 0.00509 -0.04260 -0.03713 1.54085 D17 -1.55360 0.00437 0.01220 0.00563 0.01734 -1.53626 D18 -0.55613 -0.00746 -0.02309 -0.13176 -0.15509 -0.71122 D19 2.59547 -0.00506 -0.01598 -0.08353 -0.10062 2.49485 D20 -1.62440 -0.01353 -0.03804 -0.24367 -0.28187 -1.90627 D21 1.53820 -0.00885 -0.02313 -0.14919 -0.17349 1.36471 D22 2.58136 -0.00829 -0.02600 -0.17806 -0.20319 2.37817 D23 -0.53923 -0.00361 -0.01109 -0.08358 -0.09481 -0.63403 D24 0.51584 -0.00316 -0.00551 -0.14435 -0.14907 0.36677 D25 -2.60475 0.00151 0.00940 -0.04987 -0.04069 -2.64543 D26 -0.00122 0.00026 -0.00087 0.01451 0.01430 0.01308 D27 3.11935 -0.00450 -0.01578 -0.08048 -0.09691 3.02244 D28 -3.13168 0.00234 0.00704 0.04686 0.05454 -3.07714 D29 -0.01110 -0.00242 -0.00788 -0.04814 -0.05667 -0.06777 Item Value Threshold Converged? Maximum Force 0.040643 0.000450 NO RMS Force 0.010695 0.000300 NO Maximum Displacement 0.684449 0.001800 NO RMS Displacement 0.240874 0.001200 NO Predicted change in Energy=-1.077016D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.617857 -0.041762 -0.208112 2 1 0 -6.368140 -1.042579 0.084691 3 1 0 -7.632655 0.155908 -0.498023 4 6 0 -4.224101 0.893531 0.010623 5 1 0 -3.943978 1.927095 0.188104 6 1 0 -3.693835 0.594886 -0.890557 7 6 0 -3.647980 0.130500 1.236558 8 1 0 -2.598225 0.406656 1.214489 9 1 0 -4.055212 0.507126 2.167708 10 6 0 -5.718758 0.922282 -0.290375 11 1 0 -6.044419 1.872464 -0.676715 12 6 0 -4.452666 -2.124846 1.992339 13 1 0 -5.146309 -1.678160 2.677528 14 1 0 -4.381199 -3.196003 1.982048 15 6 0 -3.678904 -1.390519 1.235216 16 1 0 -2.923466 -1.878934 0.646507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072254 0.000000 3 H 1.073749 1.837097 0.000000 4 C 2.579280 2.889794 3.524351 0.000000 5 H 3.344101 3.834869 4.149002 1.085460 0.000000 6 H 3.069358 3.283947 3.982599 1.087427 1.732300 7 C 3.307101 3.178393 4.345924 1.554686 2.101101 8 H 4.287460 4.193922 5.323632 2.080820 2.275138 9 H 3.537365 3.477094 4.475218 2.197918 2.438753 10 C 1.320805 2.103105 2.072064 1.524935 2.094860 11 H 2.052482 3.030183 2.345419 2.178142 2.272168 12 C 3.724148 2.911951 4.638542 3.618015 4.464555 13 H 3.629073 2.935921 4.430558 3.817910 4.543203 14 H 4.443949 3.490721 5.287535 4.542629 5.445690 15 C 3.541156 2.945634 4.585597 2.648348 3.489022 16 H 4.213562 3.588998 5.256139 3.127708 3.967044 6 7 8 9 10 6 H 0.000000 7 C 2.177700 0.000000 8 H 2.380548 1.085695 0.000000 9 H 3.080792 1.083847 1.743998 0.000000 10 C 2.137223 2.691945 3.502601 2.996984 0.000000 11 H 2.683874 3.526751 4.195414 3.729857 1.076178 12 C 4.035326 2.511037 3.233033 2.667583 4.012326 13 H 4.472991 2.755473 3.602731 2.495172 3.987285 14 H 4.805744 3.486974 4.092346 3.722083 4.890117 15 C 2.908774 1.521334 2.097173 2.147604 3.440564 16 H 3.012610 2.216057 2.377458 3.047652 4.066721 11 12 13 14 15 11 H 0.000000 12 C 5.063202 0.000000 13 H 4.966334 1.072452 0.000000 14 H 5.960259 1.073588 1.836555 0.000000 15 C 4.460740 1.308120 2.077565 2.076234 0.000000 16 H 5.056111 2.051874 3.017680 2.375569 1.075089 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 1.602362 1.367902 -0.060830 2 1 0 0.653566 1.770661 -0.356295 3 1 0 2.412028 2.056357 0.092166 4 6 0 0.872422 -1.104017 -0.158224 5 1 0 1.312462 -1.933454 0.386408 6 1 0 0.900284 -1.391699 -1.206537 7 6 0 -0.600685 -1.066224 0.337333 8 1 0 -0.944139 -2.075888 0.133984 9 1 0 -0.656664 -0.922506 1.410150 10 6 0 1.822614 0.070335 0.050238 11 1 0 2.828440 -0.245181 0.266857 12 6 0 -2.091317 0.946665 0.159562 13 1 0 -1.818983 1.269475 1.145352 14 1 0 -2.828271 1.522066 -0.368077 15 6 0 -1.586640 -0.141982 -0.361327 16 1 0 -1.971258 -0.485903 -1.304516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3204318 2.3947670 1.7747373 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 218.1683216772 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= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 -0.003231 0.009446 0.024277 Ang= -3.01 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=4723133. 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) = -231.679492619 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.009508110 0.002179373 -0.003104652 2 1 -0.001493333 0.001503296 0.003442261 3 1 -0.000795924 -0.002533962 0.001010671 4 6 -0.004587161 0.004160271 -0.000361968 5 1 0.001641724 0.000994960 -0.002572805 6 1 0.000131819 -0.002758604 0.001180156 7 6 0.006229819 -0.006489008 -0.002602460 8 1 0.001995704 0.000695703 0.005931035 9 1 -0.004866160 0.000868848 -0.003337149 10 6 -0.001257005 -0.005932102 0.001947248 11 1 -0.000810966 0.001653018 0.002146107 12 6 -0.003265848 -0.005039489 0.007266602 13 1 -0.003977624 -0.001733298 -0.000503813 14 1 -0.002019426 -0.000050257 0.001690466 15 6 0.006321921 0.010971098 -0.004977866 16 1 -0.002755651 0.001510155 -0.007153832 ------------------------------------------------------------------- Cartesian Forces: Max 0.010971098 RMS 0.003977862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019307317 RMS 0.004892162 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.31D-03 DEPred=-1.08D-01 R= 8.64D-02 Trust test= 8.64D-02 RLast= 6.25D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.01267 0.01300 Eigenvalues --- 0.02681 0.02683 0.02691 0.02707 0.03030 Eigenvalues --- 0.03590 0.05178 0.05336 0.10168 0.10680 Eigenvalues --- 0.13563 0.13778 0.15689 0.15947 0.15992 Eigenvalues --- 0.16000 0.16001 0.16309 0.21907 0.22097 Eigenvalues --- 0.22853 0.27470 0.28391 0.28521 0.36692 Eigenvalues --- 0.37062 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37396 0.52362 Eigenvalues --- 0.55134 0.69334 RFO step: Lambda=-4.41392317D-03 EMin= 2.30063362D-03 Quartic linear search produced a step of -0.25983. Iteration 1 RMS(Cart)= 0.09619371 RMS(Int)= 0.00903503 Iteration 2 RMS(Cart)= 0.00962918 RMS(Int)= 0.00042031 Iteration 3 RMS(Cart)= 0.00009439 RMS(Int)= 0.00040712 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02627 -0.00081 -0.00861 0.00174 -0.00687 2.01939 R2 2.02909 0.00001 -0.00146 0.00146 0.00000 2.02909 R3 2.49596 -0.00567 0.01023 -0.01952 -0.00929 2.48667 R4 2.05122 0.00095 -0.00712 0.00807 0.00095 2.05218 R5 2.05494 -0.00016 -0.00807 0.00677 -0.00130 2.05364 R6 2.93793 -0.00413 0.00690 -0.00857 -0.00166 2.93627 R7 2.88171 -0.00618 0.01478 -0.02398 -0.00920 2.87251 R8 2.05167 0.00199 -0.00724 0.01014 0.00290 2.05457 R9 2.04817 -0.00074 -0.00640 0.00421 -0.00219 2.04598 R10 2.87490 -0.00554 0.01244 -0.02259 -0.01015 2.86475 R11 2.03368 0.00093 -0.00284 0.00428 0.00144 2.03512 R12 2.02664 0.00153 -0.00145 0.00401 0.00256 2.02920 R13 2.02879 -0.00010 -0.00166 0.00126 -0.00040 2.02839 R14 2.47199 0.01420 0.02167 -0.00007 0.02160 2.49358 R15 2.03162 0.00129 -0.00245 0.00456 0.00211 2.03373 A1 2.05518 -0.00229 0.00983 -0.01783 -0.00886 2.04632 A2 2.14092 -0.00091 -0.01128 0.00748 -0.00466 2.13626 A3 2.08537 0.00342 0.00188 0.01408 0.01510 2.10047 A4 1.84540 -0.00233 0.02169 -0.01193 0.00973 1.85512 A5 1.81601 0.00743 0.00884 0.02691 0.03619 1.85220 A6 1.84135 0.00559 0.00288 0.02443 0.02767 1.86902 A7 1.91558 0.00306 -0.01040 -0.00926 -0.01999 1.89559 A8 1.89605 0.00735 -0.00889 0.00657 -0.00302 1.89303 A9 2.12717 -0.01931 -0.00880 -0.03230 -0.04120 2.08598 A10 1.78998 0.00791 0.01625 0.03025 0.04687 1.83686 A11 1.94730 0.00012 -0.01356 -0.01862 -0.03243 1.91487 A12 2.07426 -0.01460 -0.00608 -0.02531 -0.03160 2.04266 A13 1.86750 -0.00205 0.01504 -0.00737 0.00778 1.87528 A14 1.84829 0.00330 0.00432 0.02056 0.02516 1.87344 A15 1.91829 0.00655 -0.01157 0.00635 -0.00604 1.91225 A16 2.26679 -0.01097 -0.02204 -0.00328 -0.02546 2.24133 A17 2.04970 0.00560 0.00047 0.01246 0.01281 2.06251 A18 1.96504 0.00542 0.02199 -0.00774 0.01411 1.97915 A19 2.05414 -0.00351 0.00959 -0.02361 -0.01454 2.03960 A20 2.11595 0.00181 -0.00439 0.01313 0.00820 2.12416 A21 2.11200 0.00183 -0.00493 0.01281 0.00736 2.11936 A22 2.18066 -0.00065 -0.01414 0.01675 0.00157 2.18224 A23 2.02685 -0.00218 0.01328 -0.02128 -0.00904 2.01781 A24 2.06866 0.00313 0.00263 0.01253 0.01415 2.08281 D1 -0.02602 0.00277 0.00444 0.04668 0.05095 0.02493 D2 3.04848 0.00401 0.01926 0.07566 0.09507 -3.13963 D3 -3.10326 -0.00104 -0.00873 -0.02260 -0.03148 -3.13474 D4 -0.02876 0.00020 0.00610 0.00638 0.01264 -0.01612 D5 -0.96240 0.00008 -0.01690 0.06649 0.04955 -0.91286 D6 1.03103 0.00199 0.00297 0.06625 0.06889 1.09992 D7 -2.99227 -0.00219 -0.03096 0.03195 0.00124 -2.99103 D8 1.00563 0.00239 0.00773 0.06224 0.06977 1.07540 D9 2.99907 0.00430 0.02760 0.06201 0.08911 3.08818 D10 -1.02424 0.00012 -0.00634 0.02770 0.02146 -1.00277 D11 -3.03394 -0.00158 -0.02247 0.03135 0.00912 -3.02482 D12 -1.04051 0.00032 -0.00260 0.03112 0.02846 -1.01204 D13 1.21937 -0.00386 -0.03653 -0.00319 -0.03919 1.18018 D14 -2.77036 0.00146 0.03182 0.00008 0.03193 -2.73843 D15 0.43571 0.00022 0.01767 -0.02840 -0.01049 0.42522 D16 1.54085 -0.00185 0.00965 -0.00100 0.00845 1.54929 D17 -1.53626 -0.00309 -0.00451 -0.02948 -0.03397 -1.57024 D18 -0.71122 0.00376 0.04030 0.03619 0.07634 -0.63489 D19 2.49485 0.00252 0.02614 0.00771 0.03392 2.52877 D20 -1.90627 0.00411 0.07324 -0.15973 -0.08681 -1.99308 D21 1.36471 0.00112 0.04508 -0.23390 -0.18842 1.17629 D22 2.37817 -0.00015 0.05279 -0.19909 -0.14656 2.23161 D23 -0.63403 -0.00315 0.02463 -0.27326 -0.24816 -0.88219 D24 0.36677 -0.00270 0.03873 -0.20455 -0.16633 0.20045 D25 -2.64543 -0.00570 0.01057 -0.27872 -0.26793 -2.91336 D26 0.01308 0.00145 -0.00372 0.01261 0.00836 0.02143 D27 3.02244 0.00414 0.02518 0.08613 0.11184 3.13428 D28 -3.07714 -0.00154 -0.01417 -0.04160 -0.05631 -3.13344 D29 -0.06777 0.00115 0.01473 0.03192 0.04718 -0.02059 Item Value Threshold Converged? Maximum Force 0.019307 0.000450 NO RMS Force 0.004892 0.000300 NO Maximum Displacement 0.335754 0.001800 NO RMS Displacement 0.103245 0.001200 NO Predicted change in Energy=-4.973754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.528327 -0.090363 -0.159610 2 1 0 -6.238994 -1.036964 0.243097 3 1 0 -7.559851 0.033999 -0.430579 4 6 0 -4.190347 0.926869 0.005308 5 1 0 -3.912980 1.965870 0.156509 6 1 0 -3.648023 0.591536 -0.874713 7 6 0 -3.655515 0.153104 1.242061 8 1 0 -2.604893 0.422996 1.315732 9 1 0 -4.146444 0.512081 2.137791 10 6 0 -5.677668 0.902637 -0.307581 11 1 0 -6.043259 1.828308 -0.719015 12 6 0 -4.483025 -2.106700 1.979958 13 1 0 -5.128777 -1.673564 2.720539 14 1 0 -4.486154 -3.177095 1.900075 15 6 0 -3.730943 -1.360205 1.193621 16 1 0 -3.092504 -1.834860 0.468833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068616 0.000000 3 H 1.073747 1.829061 0.000000 4 C 2.555016 2.847830 3.512943 0.000000 5 H 3.341866 3.799323 4.168509 1.085965 0.000000 6 H 3.045080 3.258013 3.976243 1.086739 1.738510 7 C 3.205777 3.014724 4.249206 1.553807 2.128575 8 H 4.222973 4.060630 5.268067 2.117726 2.331384 9 H 3.363682 3.219965 4.298423 2.172892 2.468499 10 C 1.315889 2.092937 2.076602 1.520069 2.111864 11 H 2.056580 3.028821 2.367021 2.184152 2.307283 12 C 3.581428 2.691551 4.456472 3.631451 4.498416 13 H 3.572187 2.788469 4.330755 3.874968 4.614964 14 H 4.235645 3.224622 5.019032 4.529919 5.460645 15 C 3.356946 2.701537 4.386612 2.617985 3.488770 16 H 3.904240 3.253920 4.925319 3.007866 3.900805 6 7 8 9 10 6 H 0.000000 7 C 2.161715 0.000000 8 H 2.431990 1.087232 0.000000 9 H 3.054492 1.082686 1.749312 0.000000 10 C 2.130231 2.655615 3.508154 2.911533 0.000000 11 H 2.700186 3.514748 4.235264 3.673105 1.076941 12 C 4.015825 2.517137 3.219927 2.645035 3.964355 13 H 4.499905 2.773647 3.569178 2.466094 4.013427 14 H 4.754418 3.494735 4.103810 3.712403 4.789328 15 C 2.845026 1.515962 2.112511 2.137651 3.341227 16 H 2.828624 2.206097 2.460267 3.066650 3.844448 11 12 13 14 15 11 H 0.000000 12 C 5.020266 0.000000 13 H 4.992986 1.073807 0.000000 14 H 5.859886 1.073377 1.829407 0.000000 15 C 4.378538 1.319548 2.093707 2.090577 0.000000 16 H 4.851468 2.071460 3.040165 2.406722 1.076206 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 1.424593 1.414304 -0.046910 2 1 0 0.415484 1.704739 -0.245119 3 1 0 2.141582 2.199343 0.103331 4 6 0 0.941722 -1.092485 -0.151572 5 1 0 1.440432 -1.900787 0.374978 6 1 0 0.951951 -1.362339 -1.204223 7 6 0 -0.529944 -1.096012 0.346928 8 1 0 -0.875062 -2.118133 0.211890 9 1 0 -0.556671 -0.881889 1.407892 10 6 0 1.792406 0.153474 0.034254 11 1 0 2.827538 -0.062049 0.238836 12 6 0 -2.107331 0.856115 0.154494 13 1 0 -1.924320 1.156283 1.169120 14 1 0 -2.795110 1.454773 -0.411816 15 6 0 -1.505371 -0.190211 -0.378474 16 1 0 -1.722286 -0.461047 -1.397206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2869699 2.5265318 1.8477242 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 219.9831486983 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.001222 0.002878 -0.025979 Ang= -3.00 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=4723302. 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) = -231.684583993 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.000878085 0.000792397 0.001926859 2 1 -0.000576265 -0.000877264 -0.000327754 3 1 -0.000199232 -0.001164473 -0.000444098 4 6 0.000694994 -0.001631446 -0.002402891 5 1 0.000846262 -0.000449593 -0.001049033 6 1 0.000709641 -0.000138439 -0.000736978 7 6 -0.000551638 -0.002096989 0.002497669 8 1 0.000064405 0.000160590 0.002618906 9 1 -0.001923961 0.000749231 -0.000325059 10 6 0.000842049 0.001105032 0.002953617 11 1 0.000008099 -0.000022343 -0.000553122 12 6 0.003281945 0.002410930 -0.002645142 13 1 -0.000152584 -0.000301175 0.000637776 14 1 0.000126285 -0.000145255 0.001159779 15 6 -0.003348305 0.001360508 -0.001668011 16 1 -0.000699781 0.000248289 -0.001642517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348305 RMS 0.001426327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007281497 RMS 0.001755113 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.09D-03 DEPred=-4.97D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.5227D-01 1.6447D+00 Trust test= 1.02D+00 RLast= 5.48D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00301 0.01262 0.01353 Eigenvalues --- 0.02644 0.02682 0.02682 0.02888 0.03323 Eigenvalues --- 0.03823 0.05113 0.05298 0.09868 0.10296 Eigenvalues --- 0.13087 0.13456 0.15691 0.15996 0.15998 Eigenvalues --- 0.16000 0.16019 0.16226 0.21904 0.22065 Eigenvalues --- 0.22731 0.26508 0.28240 0.28545 0.34774 Eigenvalues --- 0.37049 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37358 0.45264 Eigenvalues --- 0.53964 0.68666 RFO step: Lambda=-4.13172442D-03 EMin= 2.17264151D-03 Quartic linear search produced a step of 0.34823. Iteration 1 RMS(Cart)= 0.10760976 RMS(Int)= 0.02646275 Iteration 2 RMS(Cart)= 0.05343624 RMS(Int)= 0.00116086 Iteration 3 RMS(Cart)= 0.00170753 RMS(Int)= 0.00033405 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00033405 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01939 0.00050 -0.00239 0.01317 0.01077 2.03016 R2 2.02909 0.00017 0.00000 -0.00006 -0.00006 2.02902 R3 2.48667 0.00101 -0.00323 0.01588 0.01264 2.49931 R4 2.05218 -0.00036 0.00033 -0.00268 -0.00235 2.04983 R5 2.05364 0.00099 -0.00045 0.00239 0.00194 2.05558 R6 2.93627 -0.00179 -0.00058 -0.02248 -0.02306 2.91321 R7 2.87251 -0.00166 -0.00320 -0.01050 -0.01370 2.85881 R8 2.05457 0.00028 0.00101 -0.00144 -0.00043 2.05414 R9 2.04598 0.00085 -0.00076 0.00255 0.00178 2.04776 R10 2.86475 -0.00339 -0.00354 -0.01265 -0.01618 2.84857 R11 2.03512 0.00019 0.00050 -0.00045 0.00005 2.03518 R12 2.02920 0.00041 0.00089 0.00047 0.00136 2.03056 R13 2.02839 0.00006 -0.00014 0.00008 -0.00006 2.02833 R14 2.49358 -0.00347 0.00752 -0.01255 -0.00503 2.48855 R15 2.03373 0.00058 0.00074 0.00074 0.00148 2.03521 A1 2.04632 -0.00126 -0.00308 -0.00380 -0.00756 2.03876 A2 2.13626 0.00049 -0.00162 0.00417 0.00186 2.13812 A3 2.10047 0.00079 0.00526 0.00081 0.00539 2.10586 A4 1.85512 -0.00131 0.00339 -0.01878 -0.01600 1.83912 A5 1.85220 0.00247 0.01260 0.01208 0.02481 1.87701 A6 1.86902 0.00187 0.00963 0.00973 0.01952 1.88854 A7 1.89559 0.00173 -0.00696 0.03081 0.02384 1.91942 A8 1.89303 0.00294 -0.00105 0.03779 0.03633 1.92936 A9 2.08598 -0.00728 -0.01435 -0.06959 -0.08381 2.00217 A10 1.83686 0.00279 0.01632 0.00896 0.02525 1.86211 A11 1.91487 0.00121 -0.01129 0.02719 0.01580 1.93066 A12 2.04266 -0.00694 -0.01100 -0.06129 -0.07241 1.97026 A13 1.87528 -0.00111 0.00271 -0.01190 -0.00950 1.86578 A14 1.87344 0.00117 0.00876 -0.00022 0.00874 1.88218 A15 1.91225 0.00316 -0.00210 0.03754 0.03481 1.94706 A16 2.24133 -0.00223 -0.00886 -0.02697 -0.03602 2.20531 A17 2.06251 0.00108 0.00446 0.01186 0.01614 2.07865 A18 1.97915 0.00115 0.00491 0.01437 0.01910 1.99825 A19 2.03960 -0.00086 -0.00506 0.00153 -0.00406 2.03554 A20 2.12416 0.00014 0.00286 -0.00327 -0.00094 2.12322 A21 2.11936 0.00073 0.00256 0.00251 0.00455 2.12391 A22 2.18224 -0.00031 0.00055 -0.01193 -0.01238 2.16986 A23 2.01781 -0.00032 -0.00315 0.00672 0.00257 2.02038 A24 2.08281 0.00061 0.00493 0.00300 0.00694 2.08975 D1 0.02493 -0.00031 0.01774 -0.03046 -0.01271 0.01222 D2 -3.13963 -0.00050 0.03311 -0.07314 -0.04002 3.10353 D3 -3.13474 0.00075 -0.01096 0.04966 0.03868 -3.09606 D4 -0.01612 0.00056 0.00440 0.00698 0.01137 -0.00475 D5 -0.91286 -0.00019 0.01725 0.08744 0.10441 -0.80845 D6 1.09992 0.00056 0.02399 0.09112 0.11480 1.21472 D7 -2.99103 0.00041 0.00043 0.11763 0.11822 -2.87281 D8 1.07540 0.00034 0.02430 0.08613 0.11023 1.18564 D9 3.08818 0.00108 0.03103 0.08981 0.12063 -3.07438 D10 -1.00277 0.00093 0.00747 0.11632 0.12405 -0.87873 D11 -3.02482 0.00019 0.00318 0.11154 0.11477 -2.91006 D12 -1.01204 0.00093 0.00991 0.11522 0.12516 -0.88689 D13 1.18018 0.00078 -0.01365 0.14173 0.12858 1.30876 D14 -2.73843 0.00051 0.01112 -0.02098 -0.00968 -2.74810 D15 0.42522 0.00069 -0.00365 0.02001 0.01654 0.44177 D16 1.54929 -0.00035 0.00294 -0.02253 -0.01988 1.52941 D17 -1.57024 -0.00017 -0.01183 0.01846 0.00634 -1.56390 D18 -0.63489 0.00036 0.02658 -0.04469 -0.01799 -0.65288 D19 2.52877 0.00054 0.01181 -0.00370 0.00823 2.53699 D20 -1.99308 -0.00097 -0.03023 -0.28193 -0.31197 -2.30505 D21 1.17629 -0.00057 -0.06561 -0.18799 -0.25333 0.92297 D22 2.23161 -0.00110 -0.05104 -0.25501 -0.30608 1.92553 D23 -0.88219 -0.00070 -0.08642 -0.16107 -0.24744 -1.12964 D24 0.20045 -0.00209 -0.05792 -0.26050 -0.31869 -0.11825 D25 -2.91336 -0.00169 -0.09330 -0.16656 -0.26006 3.10977 D26 0.02143 -0.00007 0.00291 0.00768 0.01050 0.03193 D27 3.13428 -0.00050 0.03895 -0.08945 -0.05040 3.08388 D28 -3.13344 0.00097 -0.01961 0.07913 0.05942 -3.07402 D29 -0.02059 0.00054 0.01643 -0.01800 -0.00149 -0.02208 Item Value Threshold Converged? Maximum Force 0.007281 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.405423 0.001800 NO RMS Displacement 0.131640 0.001200 NO Predicted change in Energy=-3.577107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.488349 -0.058367 -0.111916 2 1 0 -6.191417 -0.995243 0.321962 3 1 0 -7.518435 0.037419 -0.399332 4 6 0 -4.151691 0.912345 -0.024080 5 1 0 -3.814844 1.938552 0.076190 6 1 0 -3.595771 0.507382 -0.866808 7 6 0 -3.764426 0.167662 1.268985 8 1 0 -2.732729 0.433139 1.485096 9 1 0 -4.360984 0.516667 2.103590 10 6 0 -5.634247 0.928770 -0.324715 11 1 0 -5.984335 1.831874 -0.795571 12 6 0 -4.428200 -2.132120 1.986946 13 1 0 -4.935994 -1.751271 2.853958 14 1 0 -4.401030 -3.199314 1.875431 15 6 0 -3.835353 -1.331255 1.125937 16 1 0 -3.289896 -1.748592 0.296353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074317 0.000000 3 H 1.073713 1.829654 0.000000 4 C 2.531791 2.814093 3.498753 0.000000 5 H 3.342260 3.783604 4.190110 1.084722 0.000000 6 H 3.042523 3.226211 3.978278 1.087765 1.727856 7 C 3.062309 2.852979 4.110089 1.541605 2.135733 8 H 4.110561 3.918632 5.158551 2.126195 2.328575 9 H 3.124870 2.968258 4.057560 2.174246 2.535820 10 C 1.322578 2.104865 2.085723 1.512819 2.119106 11 H 2.072299 3.047024 2.393855 2.190734 2.340521 12 C 3.598596 2.678357 4.466630 3.659160 4.538455 13 H 3.751286 2.925521 4.522424 3.999136 4.752660 14 H 4.262863 3.236770 5.036785 4.536083 5.475267 15 C 3.192321 2.512034 4.214832 2.540935 3.434244 16 H 3.640556 2.997835 4.642667 2.815307 3.730828 6 7 8 9 10 6 H 0.000000 7 C 2.169209 0.000000 8 H 2.506353 1.087005 0.000000 9 H 3.067393 1.083629 1.743768 0.000000 10 C 2.151004 2.572041 3.455412 2.772669 0.000000 11 H 2.732141 3.458322 4.210801 3.573538 1.076970 12 C 3.975402 2.499012 3.115611 2.652206 4.020868 13 H 4.554318 2.750821 3.391137 2.457078 4.215939 14 H 4.680589 3.479881 4.016255 3.723194 4.837617 15 C 2.721951 1.507398 2.111365 2.155669 3.232356 16 H 2.556545 2.200732 2.546271 3.089455 3.612475 11 12 13 14 15 11 H 0.000000 12 C 5.086965 0.000000 13 H 5.220825 1.074528 0.000000 14 H 5.912187 1.073348 1.827711 0.000000 15 C 4.279685 1.316886 2.091383 2.090783 0.000000 16 H 4.612162 2.073869 3.041544 2.415098 1.076987 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 1.320935 1.433832 0.000720 2 1 0 0.285759 1.659545 -0.177098 3 1 0 1.983995 2.268896 0.126741 4 6 0 0.979251 -1.067740 -0.187305 5 1 0 1.509817 -1.891550 0.277945 6 1 0 0.934482 -1.314610 -1.245740 7 6 0 -0.442956 -1.036304 0.406736 8 1 0 -0.809865 -2.059417 0.392651 9 1 0 -0.416265 -0.725452 1.444479 10 6 0 1.783453 0.195104 0.029732 11 1 0 2.837871 0.033082 0.177436 12 6 0 -2.202997 0.713354 0.113455 13 1 0 -2.209287 0.931219 1.165646 14 1 0 -2.909190 1.248028 -0.492755 15 6 0 -1.396693 -0.192493 -0.399871 16 1 0 -1.453283 -0.424252 -1.450103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5445145 2.5445379 1.9044948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9086869072 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.000103 0.004624 -0.023459 Ang= 2.74 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=4723504. 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) = -231.686021802 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004157592 0.003420350 -0.002499904 2 1 -0.002051552 0.004499033 -0.000950504 3 1 -0.000589430 0.000482006 0.001164031 4 6 -0.000347844 0.007114045 0.003219892 5 1 -0.000776584 0.001310922 -0.000025817 6 1 -0.001644626 -0.002311496 0.000404832 7 6 0.005910834 -0.001184116 -0.003624587 8 1 0.001461079 -0.001151884 0.001201847 9 1 -0.002302647 -0.001551894 -0.001942646 10 6 -0.005002534 -0.006511100 -0.004324931 11 1 -0.001278920 -0.000556067 0.000565572 12 6 0.003178389 -0.001947702 0.000641593 13 1 -0.001494899 -0.000304384 -0.000846842 14 1 -0.001057843 -0.000232460 -0.000036229 15 6 0.004064736 -0.002005727 0.008801653 16 1 -0.002225750 0.000930473 -0.001747962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008801653 RMS 0.002936224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013228882 RMS 0.003310558 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= -1.44D-03 DEPred=-3.58D-03 R= 4.02D-01 Trust test= 4.02D-01 RLast= 8.02D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00238 0.00634 0.01270 0.01592 Eigenvalues --- 0.02631 0.02684 0.02687 0.03109 0.03717 Eigenvalues --- 0.04622 0.05200 0.05390 0.09262 0.09599 Eigenvalues --- 0.12464 0.13024 0.15572 0.15982 0.15985 Eigenvalues --- 0.16002 0.16023 0.16233 0.21866 0.22110 Eigenvalues --- 0.22856 0.26621 0.28101 0.28527 0.35855 Eigenvalues --- 0.37118 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37350 0.37424 0.52076 Eigenvalues --- 0.55514 0.72965 RFO step: Lambda=-2.50807321D-03 EMin= 1.65002830D-03 Quartic linear search produced a step of -0.28538. Iteration 1 RMS(Cart)= 0.14394068 RMS(Int)= 0.00852319 Iteration 2 RMS(Cart)= 0.01363768 RMS(Int)= 0.00015948 Iteration 3 RMS(Cart)= 0.00007287 RMS(Int)= 0.00015256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00487 -0.00307 -0.00522 -0.00829 2.02187 R2 2.02902 0.00030 0.00002 0.00102 0.00104 2.03006 R3 2.49931 -0.00762 -0.00361 -0.00860 -0.01221 2.48710 R4 2.04983 0.00100 0.00067 0.00185 0.00252 2.05235 R5 2.05558 -0.00029 -0.00055 0.00276 0.00220 2.05778 R6 2.91321 0.00754 0.00658 0.00792 0.01450 2.92771 R7 2.85881 0.00589 0.00391 0.00392 0.00783 2.86664 R8 2.05414 0.00134 0.00012 0.00396 0.00408 2.05822 R9 2.04776 -0.00073 -0.00051 0.00146 0.00095 2.04871 R10 2.84857 0.00278 0.00462 -0.00674 -0.00212 2.84645 R11 2.03518 -0.00030 -0.00002 0.00045 0.00043 2.03561 R12 2.03056 -0.00008 -0.00039 0.00118 0.00079 2.03135 R13 2.02833 0.00021 0.00002 0.00066 0.00068 2.02901 R14 2.48855 0.00107 0.00144 -0.00578 -0.00434 2.48421 R15 2.03521 -0.00014 -0.00042 0.00156 0.00113 2.03635 A1 2.03876 -0.00037 0.00216 -0.00926 -0.00721 2.03155 A2 2.13812 0.00067 -0.00053 0.00581 0.00517 2.14329 A3 2.10586 -0.00024 -0.00154 0.00413 0.00248 2.10834 A4 1.83912 0.00264 0.00457 0.00360 0.00837 1.84749 A5 1.87701 -0.00222 -0.00708 0.01523 0.00813 1.88514 A6 1.88854 -0.00528 -0.00557 -0.00343 -0.00921 1.87933 A7 1.91942 -0.00515 -0.00680 -0.01280 -0.01959 1.89984 A8 1.92936 -0.00400 -0.01037 -0.00105 -0.01137 1.91799 A9 2.00217 0.01323 0.02392 -0.00044 0.02337 2.02553 A10 1.86211 -0.00121 -0.00721 0.02102 0.01389 1.87600 A11 1.93066 -0.00390 -0.00451 -0.01273 -0.01725 1.91341 A12 1.97026 0.01034 0.02066 -0.00609 0.01449 1.98474 A13 1.86578 0.00215 0.00271 0.00637 0.00926 1.87504 A14 1.88218 -0.00452 -0.00249 -0.00771 -0.01039 1.87179 A15 1.94706 -0.00321 -0.00993 0.00102 -0.00890 1.93815 A16 2.20531 0.00713 0.01028 0.00928 0.01927 2.22459 A17 2.07865 -0.00493 -0.00461 -0.00781 -0.01271 2.06594 A18 1.99825 -0.00216 -0.00545 0.00016 -0.00558 1.99266 A19 2.03554 -0.00064 0.00116 -0.00850 -0.00745 2.02809 A20 2.12322 0.00019 0.00027 0.00242 0.00257 2.12579 A21 2.12391 0.00051 -0.00130 0.00680 0.00539 2.12930 A22 2.16986 0.00408 0.00353 0.01125 0.01429 2.18415 A23 2.02038 -0.00275 -0.00073 -0.01056 -0.01179 2.00859 A24 2.08975 -0.00124 -0.00198 0.00299 0.00052 2.09027 D1 0.01222 0.00047 0.00363 -0.00300 0.00069 0.01292 D2 3.10353 0.00151 0.01142 0.03892 0.05028 -3.12938 D3 -3.09606 -0.00171 -0.01104 -0.02786 -0.03883 -3.13489 D4 -0.00475 -0.00067 -0.00324 0.01406 0.01075 0.00600 D5 -0.80845 0.00102 -0.02980 0.15013 0.12056 -0.68789 D6 1.21472 0.00088 -0.03276 0.16297 0.13030 1.34502 D7 -2.87281 0.00147 -0.03374 0.14956 0.11584 -2.75697 D8 1.18564 0.00031 -0.03146 0.15608 0.12472 1.31036 D9 -3.07438 0.00017 -0.03442 0.16893 0.13446 -2.93992 D10 -0.87873 0.00076 -0.03540 0.15551 0.12000 -0.75873 D11 -2.91006 0.00091 -0.03275 0.14381 0.11108 -2.79898 D12 -0.88689 0.00077 -0.03572 0.15666 0.12082 -0.76607 D13 1.30876 0.00136 -0.03669 0.14324 0.10636 1.41512 D14 -2.74810 -0.00048 0.00276 0.15584 0.15865 -2.58945 D15 0.44177 -0.00139 -0.00472 0.11581 0.11105 0.55282 D16 1.52941 0.00151 0.00567 0.15404 0.15982 1.68923 D17 -1.56390 0.00060 -0.00181 0.11401 0.11222 -1.45168 D18 -0.65288 0.00143 0.00513 0.17252 0.17762 -0.47525 D19 2.53699 0.00052 -0.00235 0.13249 0.13002 2.66701 D20 -2.30505 0.00043 0.08903 -0.07459 0.01423 -2.29082 D21 0.92297 -0.00074 0.07229 -0.12427 -0.05200 0.87097 D22 1.92553 -0.00120 0.08735 -0.09198 -0.00466 1.92087 D23 -1.12964 -0.00236 0.07062 -0.14166 -0.07090 -1.20053 D24 -0.11825 0.00075 0.09095 -0.09559 -0.00468 -0.12293 D25 3.10977 -0.00041 0.07421 -0.14527 -0.07091 3.03886 D26 0.03193 0.00090 -0.00300 0.00394 0.00081 0.03274 D27 3.08388 0.00205 0.01438 0.05487 0.06939 -3.12992 D28 -3.07402 -0.00136 -0.01696 -0.02080 -0.03789 -3.11191 D29 -0.02208 -0.00021 0.00042 0.03013 0.03069 0.00861 Item Value Threshold Converged? Maximum Force 0.013229 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.447825 0.001800 NO RMS Displacement 0.146778 0.001200 NO Predicted change in Energy=-2.029748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.566748 0.063241 -0.053366 2 1 0 -6.370509 -0.791930 0.558940 3 1 0 -7.582623 0.196495 -0.376290 4 6 0 -4.158848 0.877891 -0.038042 5 1 0 -3.806313 1.902472 0.035915 6 1 0 -3.591729 0.426081 -0.850455 7 6 0 -3.803904 0.152554 1.284138 8 1 0 -2.814704 0.492026 1.588313 9 1 0 -4.501311 0.447575 2.059979 10 6 0 -5.631566 0.922390 -0.399001 11 1 0 -5.910961 1.765257 -1.008812 12 6 0 -4.330724 -2.201281 1.961268 13 1 0 -4.943786 -1.875192 2.781835 14 1 0 -4.230237 -3.263058 1.837263 15 6 0 -3.741235 -1.346839 1.154684 16 1 0 -3.142504 -1.710036 0.335657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069928 0.000000 3 H 1.074262 1.822323 0.000000 4 C 2.542020 2.834807 3.507270 0.000000 5 H 3.318243 3.756122 4.164227 1.086056 0.000000 6 H 3.101248 3.345379 4.025516 1.088931 1.735347 7 C 3.070863 2.829385 4.127672 1.549277 2.149483 8 H 4.117863 3.918149 5.165274 2.144911 2.320039 9 H 2.979927 2.698775 3.936106 2.168904 2.587776 10 C 1.316117 2.098232 2.081841 1.516961 2.116899 11 H 2.059075 3.034508 2.378141 2.190824 2.353683 12 C 3.766512 2.848423 4.667800 3.675334 4.563198 13 H 3.798670 2.854865 4.607505 4.018370 4.806731 14 H 4.483082 3.510177 5.301586 4.546353 5.487008 15 C 3.381011 2.752438 4.413845 2.558597 3.437135 16 H 3.875732 3.363449 4.884300 2.805347 3.685200 6 7 8 9 10 6 H 0.000000 7 C 2.162481 0.000000 8 H 2.560411 1.089164 0.000000 9 H 3.049333 1.084133 1.751882 0.000000 10 C 2.147340 2.601145 3.474096 2.747637 0.000000 11 H 2.682780 3.506868 4.237095 3.625035 1.077198 12 C 3.918537 2.505311 3.113087 2.656178 4.125576 13 H 4.507488 2.766619 3.400177 2.472267 4.291529 14 H 4.608825 3.486275 4.020742 3.727181 4.947987 15 C 2.680705 1.506275 2.104261 2.148766 3.337168 16 H 2.484283 2.192329 2.554540 3.078137 3.696595 11 12 13 14 15 11 H 0.000000 12 C 5.201149 0.000000 13 H 5.343903 1.074947 0.000000 14 H 6.017386 1.073706 1.824155 0.000000 15 C 4.367330 1.314590 2.091149 2.092112 0.000000 16 H 4.642156 2.072630 3.042315 2.418648 1.077588 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 1.468099 1.389515 0.037949 2 1 0 0.444366 1.697533 0.080867 3 1 0 2.204412 2.169647 0.095184 4 6 0 0.924606 -1.084856 -0.171742 5 1 0 1.437649 -1.918297 0.299089 6 1 0 0.795965 -1.366223 -1.215799 7 6 0 -0.471618 -0.948687 0.485736 8 1 0 -0.855353 -1.954628 0.650383 9 1 0 -0.372602 -0.475952 1.456335 10 6 0 1.829295 0.128709 -0.071913 11 1 0 2.881186 -0.102018 -0.097342 12 6 0 -2.245845 0.762432 0.037657 13 1 0 -2.188400 1.149106 1.039003 14 1 0 -2.965007 1.227810 -0.609702 15 6 0 -1.475973 -0.222097 -0.369952 16 1 0 -1.553602 -0.577071 -1.384429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6896173 2.3916920 1.8365744 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 220.4218107645 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 0.021618 -0.004600 0.017806 Ang= 3.25 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=4723275. 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) = -231.687667804 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621241 0.000856542 0.001602478 2 1 0.000928619 -0.001018439 -0.000361641 3 1 0.000221273 0.000045619 0.000209456 4 6 0.001346823 0.001837265 0.001868740 5 1 -0.000483646 -0.000099013 0.000273441 6 1 -0.001774066 0.000352902 -0.000447382 7 6 0.001882801 0.002139765 0.000067934 8 1 -0.000960548 0.000691540 -0.000210007 9 1 0.000172335 -0.001022298 -0.000300885 10 6 0.000525536 0.000235360 -0.001548403 11 1 0.000652216 -0.000959907 -0.001419325 12 6 -0.001385386 -0.002672804 0.001926295 13 1 0.000532721 0.000058953 0.000352662 14 1 0.000057036 0.000284978 -0.000267955 15 6 -0.001271763 -0.000590323 -0.002393559 16 1 0.000177290 -0.000140140 0.000648153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672804 RMS 0.001086102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003104347 RMS 0.000891302 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.65D-03 DEPred=-2.03D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 4.2426D-01 1.5975D+00 Trust test= 8.11D-01 RLast= 5.32D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00288 0.00616 0.01262 0.01647 Eigenvalues --- 0.02635 0.02674 0.02681 0.03341 0.03627 Eigenvalues --- 0.04326 0.05150 0.05334 0.09380 0.09755 Eigenvalues --- 0.12907 0.13235 0.15590 0.15992 0.15999 Eigenvalues --- 0.16008 0.16077 0.16267 0.21734 0.21992 Eigenvalues --- 0.23231 0.26676 0.28210 0.28578 0.35735 Eigenvalues --- 0.37165 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37341 0.37619 0.53202 Eigenvalues --- 0.55172 0.69006 RFO step: Lambda=-1.12427797D-03 EMin= 1.74513361D-03 Quartic linear search produced a step of 0.00404. Iteration 1 RMS(Cart)= 0.08912988 RMS(Int)= 0.00514609 Iteration 2 RMS(Cart)= 0.00838671 RMS(Int)= 0.00004763 Iteration 3 RMS(Cart)= 0.00004795 RMS(Int)= 0.00003935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02187 0.00078 -0.00003 -0.00255 -0.00258 2.01929 R2 2.03006 -0.00027 0.00000 -0.00031 -0.00031 2.02975 R3 2.48710 0.00008 -0.00005 -0.00474 -0.00479 2.48231 R4 2.05235 -0.00023 0.00001 -0.00001 0.00000 2.05235 R5 2.05778 -0.00074 0.00001 -0.00131 -0.00130 2.05648 R6 2.92771 0.00025 0.00006 0.00821 0.00827 2.93598 R7 2.86664 -0.00132 0.00003 -0.00015 -0.00012 2.86652 R8 2.05822 -0.00072 0.00002 -0.00069 -0.00067 2.05755 R9 2.04871 -0.00060 0.00000 -0.00134 -0.00134 2.04738 R10 2.84645 0.00294 -0.00001 0.00976 0.00975 2.85620 R11 2.03561 -0.00012 0.00000 -0.00021 -0.00021 2.03540 R12 2.03135 -0.00002 0.00000 0.00015 0.00015 2.03150 R13 2.02901 -0.00025 0.00000 -0.00045 -0.00045 2.02856 R14 2.48421 0.00310 -0.00002 0.00456 0.00454 2.48876 R15 2.03635 -0.00035 0.00000 -0.00055 -0.00055 2.03580 A1 2.03155 0.00041 -0.00003 -0.00004 -0.00009 2.03145 A2 2.14329 -0.00082 0.00002 -0.00329 -0.00330 2.13999 A3 2.10834 0.00042 0.00001 0.00340 0.00338 2.11172 A4 1.84749 0.00012 0.00003 0.00984 0.00991 1.85740 A5 1.88514 0.00059 0.00003 0.01254 0.01247 1.89761 A6 1.87933 0.00053 -0.00004 0.00361 0.00341 1.88274 A7 1.89984 0.00095 -0.00008 -0.00799 -0.00812 1.89172 A8 1.91799 -0.00132 -0.00005 -0.02587 -0.02594 1.89205 A9 2.02553 -0.00076 0.00009 0.00916 0.00913 2.03466 A10 1.87600 -0.00073 0.00006 0.00173 0.00169 1.87770 A11 1.91341 0.00074 -0.00007 -0.00599 -0.00606 1.90735 A12 1.98474 -0.00006 0.00006 0.00903 0.00903 1.99378 A13 1.87504 -0.00002 0.00004 0.00427 0.00436 1.87940 A14 1.87179 0.00125 -0.00004 0.00928 0.00918 1.88097 A15 1.93815 -0.00116 -0.00004 -0.01740 -0.01741 1.92074 A16 2.22459 -0.00253 0.00008 -0.00201 -0.00193 2.22265 A17 2.06594 0.00157 -0.00005 0.00145 0.00139 2.06733 A18 1.99266 0.00096 -0.00002 0.00056 0.00053 1.99319 A19 2.02809 0.00024 -0.00003 -0.00114 -0.00117 2.02692 A20 2.12579 0.00011 0.00001 0.00154 0.00155 2.12734 A21 2.12930 -0.00035 0.00002 -0.00039 -0.00038 2.12893 A22 2.18415 0.00077 0.00006 0.00855 0.00859 2.19274 A23 2.00859 -0.00011 -0.00005 -0.00467 -0.00473 2.00386 A24 2.09027 -0.00067 0.00000 -0.00406 -0.00408 2.08620 D1 0.01292 -0.00075 0.00000 -0.02076 -0.02075 -0.00784 D2 -3.12938 -0.00099 0.00020 -0.02452 -0.02432 3.12949 D3 -3.13489 -0.00001 -0.00016 -0.00620 -0.00636 -3.14125 D4 0.00600 -0.00026 0.00004 -0.00997 -0.00993 -0.00392 D5 -0.68789 0.00003 0.00049 -0.01734 -0.01680 -0.70468 D6 1.34502 -0.00001 0.00053 -0.01448 -0.01391 1.33112 D7 -2.75697 -0.00100 0.00047 -0.03546 -0.03495 -2.79193 D8 1.31036 0.00096 0.00050 -0.00332 -0.00281 1.30755 D9 -2.93992 0.00093 0.00054 -0.00046 0.00008 -2.93984 D10 -0.75873 -0.00007 0.00049 -0.02144 -0.02097 -0.77970 D11 -2.79898 -0.00060 0.00045 -0.03780 -0.03738 -2.83636 D12 -0.76607 -0.00064 0.00049 -0.03494 -0.03449 -0.80056 D13 1.41512 -0.00163 0.00043 -0.05592 -0.05554 1.35958 D14 -2.58945 0.00014 0.00064 0.17840 0.17903 -2.41042 D15 0.55282 0.00038 0.00045 0.18203 0.18246 0.73528 D16 1.68923 0.00041 0.00065 0.17821 0.17889 1.86812 D17 -1.45168 0.00064 0.00045 0.18184 0.18232 -1.26936 D18 -0.47525 0.00081 0.00072 0.20356 0.20426 -0.27099 D19 2.66701 0.00104 0.00053 0.20719 0.20770 2.87472 D20 -2.29082 -0.00046 0.00006 -0.07397 -0.07388 -2.36470 D21 0.87097 -0.00008 -0.00021 -0.06361 -0.06379 0.80717 D22 1.92087 -0.00036 -0.00002 -0.08771 -0.08778 1.83309 D23 -1.20053 0.00002 -0.00029 -0.07736 -0.07769 -1.27823 D24 -0.12293 -0.00044 -0.00002 -0.08884 -0.08884 -0.21177 D25 3.03886 -0.00006 -0.00029 -0.07849 -0.07876 2.96010 D26 0.03274 -0.00036 0.00000 -0.00310 -0.00310 0.02964 D27 -3.12992 -0.00074 0.00028 -0.01390 -0.01362 3.13965 D28 -3.11191 0.00010 -0.00015 0.00187 0.00172 -3.11020 D29 0.00861 -0.00029 0.00012 -0.00893 -0.00881 -0.00019 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.364051 0.001800 NO RMS Displacement 0.091085 0.001200 NO Predicted change in Energy=-7.102522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.575853 0.121696 -0.017584 2 1 0 -6.412095 -0.637710 0.716115 3 1 0 -7.577046 0.212153 -0.395893 4 6 0 -4.160713 0.903491 -0.021548 5 1 0 -3.842963 1.936661 0.083851 6 1 0 -3.564608 0.478931 -0.826954 7 6 0 -3.824997 0.142099 1.290480 8 1 0 -2.847629 0.483279 1.627902 9 1 0 -4.547461 0.407450 2.053006 10 6 0 -5.615273 0.905361 -0.451930 11 1 0 -5.853025 1.641427 -1.201459 12 6 0 -4.294575 -2.238769 1.960804 13 1 0 -4.859182 -1.937624 2.824639 14 1 0 -4.189370 -3.296347 1.809825 15 6 0 -3.761559 -1.360197 1.137108 16 1 0 -3.201353 -1.704254 0.283665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068564 0.000000 3 H 1.074098 1.820972 0.000000 4 C 2.538527 2.826334 3.505626 0.000000 5 H 3.282237 3.691556 4.140950 1.086054 0.000000 6 H 3.138517 3.425803 4.044335 1.088242 1.741270 7 C 3.046089 2.762440 4.114199 1.553655 2.162575 8 H 4.091212 3.846217 5.151372 2.149756 2.342456 9 H 2.912624 2.521210 3.900466 2.167812 2.590825 10 C 1.313583 2.092922 2.081402 1.516897 2.119369 11 H 2.057577 3.030530 2.379918 2.191040 2.404067 12 C 3.832760 2.931984 4.726061 3.717720 4.600122 13 H 3.907171 2.923557 4.730766 4.081736 4.853318 14 H 4.551674 3.633876 5.352673 4.581855 5.521173 15 C 3.383722 2.779310 4.402308 2.574120 3.461972 16 H 3.848648 3.410775 4.825049 2.795328 3.702411 6 7 8 9 10 6 H 0.000000 7 C 2.159812 0.000000 8 H 2.557419 1.088809 0.000000 9 H 3.043892 1.083426 1.753822 0.000000 10 C 2.127842 2.612212 3.487650 2.768184 0.000000 11 H 2.593936 3.545511 4.287073 3.717357 1.077086 12 C 3.961104 2.517612 3.100649 2.659874 4.177449 13 H 4.566157 2.783599 3.367386 2.488364 4.403423 14 H 4.647113 3.496483 4.014840 3.729005 4.980269 15 C 2.697911 1.511436 2.115313 2.140347 3.330773 16 H 2.476232 2.193542 2.591793 3.066246 3.630179 11 12 13 14 15 11 H 0.000000 12 C 5.242576 0.000000 13 H 5.477845 1.075025 0.000000 14 H 6.018072 1.073468 1.823355 0.000000 15 C 4.341990 1.316993 2.094267 2.093859 0.000000 16 H 4.520015 2.072109 3.042927 2.416631 1.077298 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 1.480292 1.382324 0.087372 2 1 0 0.469175 1.665915 0.284974 3 1 0 2.203540 2.176162 0.066878 4 6 0 0.942533 -1.088515 -0.135991 5 1 0 1.467573 -1.886786 0.380352 6 1 0 0.817925 -1.417938 -1.165663 7 6 0 -0.465506 -0.924688 0.499958 8 1 0 -0.852079 -1.921792 0.704527 9 1 0 -0.372245 -0.407175 1.447215 10 6 0 1.836660 0.136832 -0.130009 11 1 0 2.873453 -0.072105 -0.333772 12 6 0 -2.295973 0.731748 0.006015 13 1 0 -2.304460 1.100285 1.015861 14 1 0 -3.003924 1.178147 -0.666195 15 6 0 -1.465942 -0.214096 -0.382440 16 1 0 -1.491349 -0.556337 -1.403614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7656329 2.3395908 1.8208573 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 220.0039342547 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003114 0.001700 -0.003329 Ang= 0.56 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=4723260. 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) = -231.688412471 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 -0.002517383 -0.000560843 0.001266787 2 1 0.000487695 -0.001558278 0.001297991 3 1 0.000265019 -0.000145817 -0.000019260 4 6 0.000657855 -0.003732966 0.000809979 5 1 0.000106106 -0.000419750 0.000823206 6 1 0.000529171 0.001489728 -0.000706950 7 6 -0.002785881 0.002108910 0.000085590 8 1 -0.001047090 0.000205006 -0.000482120 9 1 0.000764185 0.000638549 0.001149014 10 6 0.002583497 0.001435910 -0.000623098 11 1 0.001083491 -0.000115347 -0.000571176 12 6 -0.000366375 0.001166416 0.000500017 13 1 0.000041340 0.000220648 0.000037076 14 1 0.000322942 0.000330854 -0.000402988 15 6 -0.000103116 -0.000461676 -0.003344134 16 1 -0.000021458 -0.000601346 0.000180065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732966 RMS 0.001225581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381606 RMS 0.001261425 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.45D-04 DEPred=-7.10D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 7.1352D-01 1.5416D+00 Trust test= 1.05D+00 RLast= 5.14D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00272 0.00640 0.01262 0.01638 Eigenvalues --- 0.02610 0.02672 0.02683 0.03604 0.03681 Eigenvalues --- 0.04724 0.05202 0.05319 0.09453 0.09863 Eigenvalues --- 0.12440 0.13185 0.15617 0.15965 0.15998 Eigenvalues --- 0.16008 0.16047 0.16265 0.21887 0.22837 Eigenvalues --- 0.23290 0.26765 0.27807 0.29342 0.35868 Eigenvalues --- 0.37116 0.37226 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37380 0.37514 0.52022 Eigenvalues --- 0.56443 0.76799 RFO step: Lambda=-6.03053134D-04 EMin= 1.30065170D-03 Quartic linear search produced a step of 0.26368. Iteration 1 RMS(Cart)= 0.08074923 RMS(Int)= 0.00354900 Iteration 2 RMS(Cart)= 0.00581146 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00001920 RMS(Int)= 0.00001441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01929 0.00207 -0.00068 0.00302 0.00234 2.02164 R2 2.02975 -0.00025 -0.00008 -0.00075 -0.00083 2.02892 R3 2.48231 0.00348 -0.00126 0.00569 0.00442 2.48674 R4 2.05235 -0.00029 0.00000 -0.00101 -0.00101 2.05133 R5 2.05648 0.00023 -0.00034 -0.00011 -0.00045 2.05603 R6 2.93598 -0.00438 0.00218 -0.01132 -0.00914 2.92684 R7 2.86652 -0.00221 -0.00003 -0.00357 -0.00360 2.86292 R8 2.05755 -0.00103 -0.00018 -0.00309 -0.00327 2.05428 R9 2.04738 0.00046 -0.00035 0.00049 0.00014 2.04752 R10 2.85620 -0.00035 0.00257 0.00158 0.00415 2.86035 R11 2.03540 0.00008 -0.00006 -0.00013 -0.00019 2.03521 R12 2.03150 0.00007 0.00004 0.00008 0.00011 2.03162 R13 2.02856 -0.00024 -0.00012 -0.00078 -0.00090 2.02766 R14 2.48876 -0.00106 0.00120 0.00013 0.00133 2.49008 R15 2.03580 0.00004 -0.00014 -0.00014 -0.00028 2.03551 A1 2.03145 0.00008 -0.00002 0.00069 0.00066 2.03211 A2 2.13999 -0.00020 -0.00087 -0.00151 -0.00239 2.13759 A3 2.11172 0.00012 0.00089 0.00082 0.00170 2.11342 A4 1.85740 -0.00078 0.00261 -0.00375 -0.00112 1.85628 A5 1.89761 0.00025 0.00329 -0.00724 -0.00398 1.89363 A6 1.88274 0.00172 0.00090 0.00033 0.00118 1.88393 A7 1.89172 0.00185 -0.00214 0.01082 0.00867 1.90039 A8 1.89205 0.00076 -0.00684 0.00303 -0.00382 1.88823 A9 2.03466 -0.00363 0.00241 -0.00340 -0.00103 2.03362 A10 1.87770 0.00036 0.00045 -0.00660 -0.00618 1.87152 A11 1.90735 0.00180 -0.00160 0.01197 0.01039 1.91774 A12 1.99378 -0.00399 0.00238 -0.00830 -0.00595 1.98783 A13 1.87940 -0.00094 0.00115 -0.00545 -0.00428 1.87512 A14 1.88097 0.00172 0.00242 0.00049 0.00286 1.88384 A15 1.92074 0.00113 -0.00459 0.00731 0.00272 1.92346 A16 2.22265 -0.00192 -0.00051 -0.00401 -0.00452 2.21813 A17 2.06733 0.00197 0.00037 0.00681 0.00717 2.07450 A18 1.99319 -0.00006 0.00014 -0.00278 -0.00264 1.99055 A19 2.02692 0.00052 -0.00031 0.00343 0.00312 2.03003 A20 2.12734 0.00010 0.00041 0.00081 0.00121 2.12855 A21 2.12893 -0.00062 -0.00010 -0.00423 -0.00434 2.12459 A22 2.19274 -0.00220 0.00227 -0.00835 -0.00609 2.18665 A23 2.00386 0.00173 -0.00125 0.00813 0.00688 2.01074 A24 2.08620 0.00047 -0.00107 0.00018 -0.00091 2.08529 D1 -0.00784 -0.00013 -0.00547 -0.00565 -0.01112 -0.01896 D2 3.12949 -0.00018 -0.00641 -0.00066 -0.00706 3.12243 D3 -3.14125 0.00017 -0.00168 -0.00484 -0.00653 3.13541 D4 -0.00392 0.00012 -0.00262 0.00015 -0.00247 -0.00639 D5 -0.70468 -0.00043 -0.00443 -0.03727 -0.04167 -0.74635 D6 1.33112 -0.00038 -0.00367 -0.04102 -0.04468 1.28644 D7 -2.79193 -0.00038 -0.00922 -0.02814 -0.03735 -2.82928 D8 1.30755 -0.00024 -0.00074 -0.03977 -0.04050 1.26705 D9 -2.93984 -0.00019 0.00002 -0.04352 -0.04351 -2.98335 D10 -0.77970 -0.00019 -0.00553 -0.03064 -0.03618 -0.81588 D11 -2.83636 -0.00033 -0.00986 -0.02946 -0.03931 -2.87567 D12 -0.80056 -0.00028 -0.00909 -0.03321 -0.04233 -0.84288 D13 1.35958 -0.00028 -0.01464 -0.02033 -0.03500 1.32459 D14 -2.41042 0.00079 0.04721 0.11399 0.16119 -2.24923 D15 0.73528 0.00083 0.04811 0.10916 0.15727 0.89255 D16 1.86812 0.00042 0.04717 0.11667 0.16384 2.03196 D17 -1.26936 0.00046 0.04808 0.11184 0.15992 -1.10944 D18 -0.27099 -0.00005 0.05386 0.10230 0.15616 -0.11483 D19 2.87472 -0.00001 0.05477 0.09747 0.15224 3.02696 D20 -2.36470 -0.00043 -0.01948 -0.08474 -0.10422 -2.46892 D21 0.80717 -0.00035 -0.01682 -0.08331 -0.10012 0.70705 D22 1.83309 0.00039 -0.02315 -0.07158 -0.09474 1.73835 D23 -1.27823 0.00047 -0.02049 -0.07015 -0.09064 -1.36887 D24 -0.21177 -0.00010 -0.02343 -0.06934 -0.09276 -0.30453 D25 2.96010 -0.00001 -0.02077 -0.06791 -0.08867 2.87144 D26 0.02964 -0.00001 -0.00082 0.00591 0.00509 0.03473 D27 3.13965 -0.00008 -0.00359 0.00453 0.00094 3.14059 D28 -3.11020 0.00008 0.00045 -0.00303 -0.00258 -3.11278 D29 -0.00019 0.00001 -0.00232 -0.00440 -0.00672 -0.00691 Item Value Threshold Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.258211 0.001800 NO RMS Displacement 0.081637 0.001200 NO Predicted change in Energy=-4.321548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.585533 0.168610 -0.001025 2 1 0 -6.457002 -0.501071 0.823286 3 1 0 -7.571823 0.225248 -0.421462 4 6 0 -4.160964 0.912145 -0.005747 5 1 0 -3.880101 1.950434 0.140626 6 1 0 -3.523260 0.531383 -0.800796 7 6 0 -3.856942 0.132454 1.297513 8 1 0 -2.886948 0.468650 1.655039 9 1 0 -4.587906 0.384395 2.056586 10 6 0 -5.594851 0.880917 -0.493798 11 1 0 -5.785753 1.523776 -1.336525 12 6 0 -4.250162 -2.261238 1.966326 13 1 0 -4.749909 -1.975958 2.874444 14 1 0 -4.149858 -3.314783 1.789420 15 6 0 -3.791066 -1.368426 1.112841 16 1 0 -3.295626 -1.698887 0.215298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069804 0.000000 3 H 1.073659 1.822022 0.000000 4 C 2.536021 2.820685 3.504085 0.000000 5 H 3.242579 3.621646 4.113517 1.085519 0.000000 6 H 3.185710 3.508624 4.077803 1.088002 1.739918 7 C 3.022038 2.717822 4.094366 1.548817 2.154989 8 H 4.063508 3.791761 5.130220 2.139630 2.339976 9 H 2.875906 2.408027 3.881985 2.171179 2.573785 10 C 1.315925 2.094732 2.084120 1.514992 2.118189 11 H 2.063900 3.035681 2.390306 2.187464 2.448574 12 C 3.902383 3.045468 4.787231 3.737297 4.605248 13 H 4.029517 3.049051 4.865338 4.121104 4.862806 14 H 4.612184 3.764746 5.397191 4.592350 5.523930 15 C 3.378198 2.818397 4.380412 2.566919 3.459474 16 H 3.789172 3.434925 4.732190 2.759558 3.696584 6 7 8 9 10 6 H 0.000000 7 C 2.161802 0.000000 8 H 2.537707 1.087079 0.000000 9 H 3.052819 1.083501 1.749742 0.000000 10 C 2.123184 2.605632 3.481408 2.786562 0.000000 11 H 2.527987 3.548837 4.297187 3.774417 1.076986 12 C 3.998010 2.516286 3.067171 2.668631 4.211121 13 H 4.615064 2.780198 3.306611 2.503278 4.496745 14 H 4.679192 3.494455 3.990910 3.734593 4.990490 15 C 2.709797 1.513633 2.118079 2.144293 3.300678 16 H 2.461376 2.200017 2.634025 3.066006 3.527697 11 12 13 14 15 11 H 0.000000 12 C 5.252922 0.000000 13 H 5.572555 1.075086 0.000000 14 H 5.988267 1.072993 1.824772 0.000000 15 C 4.282873 1.317694 2.095643 2.091601 0.000000 16 H 4.358261 2.072070 3.043479 2.412196 1.077148 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 1.504386 1.370012 0.127105 2 1 0 0.521296 1.640637 0.450796 3 1 0 2.218638 2.167893 0.049805 4 6 0 0.941783 -1.091290 -0.111373 5 1 0 1.465345 -1.855801 0.454099 6 1 0 0.825998 -1.481757 -1.120272 7 6 0 -0.461452 -0.892514 0.513330 8 1 0 -0.857405 -1.880021 0.736472 9 1 0 -0.374588 -0.357890 1.451736 10 6 0 1.832390 0.132506 -0.177278 11 1 0 2.834760 -0.071747 -0.514081 12 6 0 -2.337276 0.699218 -0.015224 13 1 0 -2.412892 1.025367 1.006402 14 1 0 -3.025811 1.142878 -0.708332 15 6 0 -1.444896 -0.191183 -0.398842 16 1 0 -1.404956 -0.490058 -1.432925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8554732 2.3031306 1.8195091 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 219.9925107851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001315 0.001652 -0.000516 Ang= 0.25 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=4723229. 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) = -231.688842644 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000260150 0.000896560 -0.000120885 2 1 0.000060376 -0.000920315 0.000870204 3 1 0.000071576 -0.000162932 -0.000038955 4 6 -0.000815279 -0.002587014 0.000638875 5 1 0.000112427 0.000721852 0.000162348 6 1 0.000974354 0.000735977 0.000139898 7 6 -0.000958175 0.000286721 -0.001311022 8 1 0.000217192 0.000084493 0.000279492 9 1 0.000490725 0.000594054 0.000639747 10 6 0.000368145 -0.000944391 0.000547451 11 1 0.000216207 0.000035337 -0.000137331 12 6 -0.000553098 0.001812346 -0.001174729 13 1 0.000071751 0.000060447 -0.000043263 14 1 0.000342652 -0.000130839 0.000132741 15 6 -0.000850707 -0.000409122 -0.000779855 16 1 -0.000008296 -0.000073173 0.000195284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587014 RMS 0.000711336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356886 RMS 0.000899326 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 Update second derivatives using D2CorX and points 7 8 DE= -4.30D-04 DEPred=-4.32D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 1.2000D+00 1.4095D+00 Trust test= 9.95D-01 RLast= 4.70D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00368 0.00636 0.01267 0.01631 Eigenvalues --- 0.02635 0.02674 0.02693 0.03640 0.03687 Eigenvalues --- 0.04789 0.05160 0.05351 0.09421 0.09891 Eigenvalues --- 0.12391 0.13234 0.15559 0.15977 0.15998 Eigenvalues --- 0.16012 0.16021 0.16284 0.21894 0.22154 Eigenvalues --- 0.23200 0.26791 0.27596 0.29241 0.35276 Eigenvalues --- 0.36958 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37360 0.37690 0.46986 Eigenvalues --- 0.55674 0.69978 RFO step: Lambda=-4.52455320D-04 EMin= 1.28389149D-03 Quartic linear search produced a step of 0.21492. Iteration 1 RMS(Cart)= 0.07304485 RMS(Int)= 0.00212286 Iteration 2 RMS(Cart)= 0.00342006 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02164 0.00125 0.00050 0.00088 0.00139 2.02302 R2 2.02892 -0.00006 -0.00018 -0.00049 -0.00067 2.02826 R3 2.48674 0.00007 0.00095 0.00016 0.00111 2.48784 R4 2.05133 0.00074 -0.00022 0.00165 0.00143 2.05277 R5 2.05603 0.00021 -0.00010 -0.00045 -0.00055 2.05548 R6 2.92684 -0.00310 -0.00196 -0.00818 -0.01015 2.91670 R7 2.86292 -0.00126 -0.00077 0.00008 -0.00070 2.86222 R8 2.05428 0.00031 -0.00070 -0.00062 -0.00132 2.05296 R9 2.04752 0.00026 0.00003 0.00000 0.00003 2.04755 R10 2.86035 -0.00109 0.00089 0.00147 0.00236 2.86272 R11 2.03521 0.00009 -0.00004 -0.00021 -0.00026 2.03495 R12 2.03162 -0.00005 0.00002 -0.00056 -0.00054 2.03108 R13 2.02766 0.00014 -0.00019 0.00004 -0.00016 2.02751 R14 2.49008 -0.00183 0.00028 -0.00174 -0.00146 2.48863 R15 2.03551 -0.00014 -0.00006 -0.00104 -0.00110 2.03441 A1 2.03211 -0.00012 0.00014 0.00094 0.00107 2.03318 A2 2.13759 0.00013 -0.00051 -0.00032 -0.00085 2.13674 A3 2.11342 -0.00001 0.00037 -0.00071 -0.00035 2.11307 A4 1.85628 -0.00068 -0.00024 -0.00200 -0.00224 1.85404 A5 1.89363 0.00088 -0.00086 -0.00557 -0.00642 1.88721 A6 1.88393 0.00126 0.00025 -0.00154 -0.00127 1.88265 A7 1.90039 0.00080 0.00186 0.00148 0.00333 1.90372 A8 1.88823 0.00128 -0.00082 0.00086 0.00001 1.88823 A9 2.03362 -0.00336 -0.00022 0.00607 0.00584 2.03946 A10 1.87152 0.00104 -0.00133 -0.00034 -0.00167 1.86984 A11 1.91774 0.00076 0.00223 0.00257 0.00480 1.92254 A12 1.98783 -0.00296 -0.00128 0.00161 0.00033 1.98816 A13 1.87512 -0.00071 -0.00092 -0.00422 -0.00513 1.86999 A14 1.88384 0.00116 0.00062 0.00339 0.00400 1.88783 A15 1.92346 0.00082 0.00059 -0.00328 -0.00269 1.92077 A16 2.21813 -0.00109 -0.00097 0.00241 0.00144 2.21957 A17 2.07450 0.00077 0.00154 0.00029 0.00183 2.07633 A18 1.99055 0.00032 -0.00057 -0.00270 -0.00327 1.98729 A19 2.03003 0.00007 0.00067 0.00290 0.00356 2.03360 A20 2.12855 -0.00009 0.00026 -0.00057 -0.00032 2.12823 A21 2.12459 0.00002 -0.00093 -0.00229 -0.00323 2.12136 A22 2.18665 -0.00127 -0.00131 -0.00592 -0.00723 2.17943 A23 2.01074 0.00075 0.00148 0.00593 0.00741 2.01815 A24 2.08529 0.00052 -0.00019 0.00003 -0.00016 2.08513 D1 -0.01896 -0.00012 -0.00239 -0.01056 -0.01295 -0.03191 D2 3.12243 -0.00013 -0.00152 -0.00915 -0.01066 3.11176 D3 3.13541 0.00015 -0.00140 -0.00213 -0.00354 3.13187 D4 -0.00639 0.00013 -0.00053 -0.00072 -0.00125 -0.00764 D5 -0.74635 -0.00038 -0.00896 -0.11126 -0.12021 -0.86656 D6 1.28644 -0.00024 -0.00960 -0.11511 -0.12471 1.16173 D7 -2.82928 -0.00074 -0.00803 -0.11624 -0.12427 -2.95354 D8 1.26705 -0.00028 -0.00870 -0.11583 -0.12454 1.14251 D9 -2.98335 -0.00014 -0.00935 -0.11968 -0.12904 -3.11239 D10 -0.81588 -0.00065 -0.00778 -0.12081 -0.12859 -0.94447 D11 -2.87567 -0.00037 -0.00845 -0.10908 -0.11751 -2.99319 D12 -0.84288 -0.00023 -0.00910 -0.11292 -0.12201 -0.96490 D13 1.32459 -0.00073 -0.00752 -0.11405 -0.12157 1.20302 D14 -2.24923 0.00029 0.03464 0.02653 0.06117 -2.18806 D15 0.89255 0.00030 0.03380 0.02518 0.05898 0.95154 D16 2.03196 -0.00021 0.03521 0.02922 0.06443 2.09639 D17 -1.10944 -0.00020 0.03437 0.02787 0.06224 -1.04720 D18 -0.11483 0.00010 0.03356 0.02221 0.05577 -0.05906 D19 3.02696 0.00011 0.03272 0.02086 0.05358 3.08054 D20 -2.46892 0.00057 -0.02240 -0.00731 -0.02971 -2.49862 D21 0.70705 0.00047 -0.02152 -0.00884 -0.03036 0.67670 D22 1.73835 0.00029 -0.02036 -0.01019 -0.03055 1.70779 D23 -1.36887 0.00019 -0.01948 -0.01172 -0.03120 -1.40008 D24 -0.30453 0.00002 -0.01994 -0.00528 -0.02522 -0.32975 D25 2.87144 -0.00008 -0.01906 -0.00682 -0.02587 2.84556 D26 0.03473 -0.00009 0.00109 -0.00043 0.00066 0.03539 D27 3.14059 0.00002 0.00020 0.00126 0.00147 -3.14113 D28 -3.11278 0.00026 -0.00055 0.00609 0.00553 -3.10724 D29 -0.00691 0.00037 -0.00144 0.00778 0.00633 -0.00058 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.270521 0.001800 NO RMS Displacement 0.072702 0.001200 NO Predicted change in Energy=-2.763257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.559452 0.121755 -0.016500 2 1 0 -6.424841 -0.540629 0.813667 3 1 0 -7.537659 0.143872 -0.457646 4 6 0 -4.159291 0.943217 0.019629 5 1 0 -3.937656 1.988532 0.215063 6 1 0 -3.488166 0.634268 -0.778654 7 6 0 -3.832168 0.136484 1.294151 8 1 0 -2.833555 0.426243 1.608841 9 1 0 -4.510773 0.409796 2.093400 10 6 0 -5.580211 0.858313 -0.497924 11 1 0 -5.770684 1.484960 -1.352700 12 6 0 -4.278898 -2.239877 1.975148 13 1 0 -4.693439 -1.936951 2.919387 14 1 0 -4.235712 -3.295364 1.787484 15 6 0 -3.846420 -1.364682 1.091243 16 1 0 -3.438780 -1.712288 0.157439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070538 0.000000 3 H 1.073307 1.822949 0.000000 4 C 2.537100 2.822235 3.504299 0.000000 5 H 3.226808 3.597370 4.100650 1.086278 0.000000 6 H 3.205673 3.541176 4.091690 1.087711 1.738834 7 C 3.025905 2.722370 4.098721 1.543449 2.146076 8 H 4.076366 3.803220 5.145746 2.133174 2.366939 9 H 2.954950 2.490919 3.967441 2.169932 2.519727 10 C 1.316510 2.095402 2.084143 1.514623 2.117482 11 H 2.065409 3.037118 2.392037 2.184802 2.464033 12 C 3.839908 2.973474 4.713838 3.737706 4.592797 13 H 4.042241 3.062927 4.880959 4.121805 4.826385 14 H 4.508973 3.650914 5.269897 4.593117 5.520952 15 C 3.285899 2.721096 4.277854 2.563717 3.466996 16 H 3.623888 3.274138 4.541417 2.754965 3.734737 6 7 8 9 10 6 H 0.000000 7 C 2.159316 0.000000 8 H 2.484336 1.086379 0.000000 9 H 3.056928 1.083515 1.745890 0.000000 10 C 2.122653 2.605422 3.488447 2.838983 0.000000 11 H 2.502617 3.547119 4.303293 3.823475 1.076852 12 C 4.058249 2.512054 3.054733 2.662427 4.172323 13 H 4.662548 2.771698 3.280456 2.494563 4.503097 14 H 4.752462 3.490531 3.980995 3.727929 4.927860 15 C 2.760555 1.514884 2.121608 2.143469 3.236231 16 H 2.526862 2.205634 2.654464 3.065999 3.409284 11 12 13 14 15 11 H 0.000000 12 C 5.212908 0.000000 13 H 5.578590 1.074800 0.000000 14 H 5.921858 1.072910 1.826473 0.000000 15 C 4.218544 1.316924 2.094527 2.088979 0.000000 16 H 4.235645 2.070800 3.041874 2.407961 1.076563 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 1.442973 1.388909 0.152505 2 1 0 0.450768 1.622763 0.479449 3 1 0 2.128307 2.211407 0.076329 4 6 0 0.967646 -1.090340 -0.100997 5 1 0 1.499985 -1.818105 0.504786 6 1 0 0.909009 -1.512491 -1.101730 7 6 0 -0.459227 -0.942991 0.468699 8 1 0 -0.862158 -1.945065 0.585805 9 1 0 -0.423060 -0.496028 1.455066 10 6 0 1.811267 0.165882 -0.166502 11 1 0 2.816167 -0.001895 -0.515265 12 6 0 -2.326621 0.672275 0.005916 13 1 0 -2.464905 0.879061 1.051532 14 1 0 -2.984681 1.178568 -0.673615 15 6 0 -1.398502 -0.157558 -0.423340 16 1 0 -1.294643 -0.335277 -1.480041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7801033 2.3624291 1.8454569 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 220.5781574926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.015492 0.004459 -0.007502 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723282. 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) = -231.689019612 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181904 0.000478682 -0.000066805 2 1 -0.000291219 0.000133127 0.000533785 3 1 -0.000200489 -0.000073507 -0.000155319 4 6 -0.001057655 -0.000663458 -0.000465982 5 1 0.000199411 0.000722572 -0.000333587 6 1 0.000953047 -0.000024224 0.000224310 7 6 -0.001282855 -0.001609635 -0.000817048 8 1 0.000890827 -0.000010879 0.000338452 9 1 -0.000470441 0.000435318 0.000173760 10 6 -0.000001493 -0.001058394 0.001060362 11 1 -0.000197853 0.000330054 0.000011738 12 6 0.000022864 0.000641212 -0.000934754 13 1 -0.000055750 -0.000136915 0.000137063 14 1 -0.000119759 -0.000343965 0.000437717 15 6 0.000142291 0.000820612 0.000019648 16 1 0.000287172 0.000359401 -0.000163341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609635 RMS 0.000590284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559871 RMS 0.000596858 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 8 9 DE= -1.77D-04 DEPred=-2.76D-04 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.0182D+00 1.2174D+00 Trust test= 6.40D-01 RLast= 4.06D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00147 0.00530 0.00662 0.01300 0.01628 Eigenvalues --- 0.02629 0.02683 0.02711 0.03596 0.03704 Eigenvalues --- 0.04819 0.05141 0.05412 0.09437 0.09924 Eigenvalues --- 0.12729 0.13511 0.15603 0.15996 0.15997 Eigenvalues --- 0.16012 0.16124 0.16278 0.21735 0.22077 Eigenvalues --- 0.23182 0.26827 0.27586 0.28925 0.33906 Eigenvalues --- 0.37022 0.37216 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37392 0.37696 0.42194 Eigenvalues --- 0.55794 0.66293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.91115023D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76944 0.23056 Iteration 1 RMS(Cart)= 0.02908008 RMS(Int)= 0.00036778 Iteration 2 RMS(Cart)= 0.00057594 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02302 0.00029 -0.00032 -0.00037 -0.00069 2.02234 R2 2.02826 0.00025 0.00015 0.00027 0.00043 2.02868 R3 2.48784 -0.00070 -0.00026 -0.00107 -0.00132 2.48652 R4 2.05277 0.00068 -0.00033 0.00178 0.00145 2.05422 R5 2.05548 0.00043 0.00013 0.00030 0.00042 2.05590 R6 2.91670 -0.00087 0.00234 -0.00482 -0.00248 2.91422 R7 2.86222 -0.00092 0.00016 -0.00170 -0.00154 2.86068 R8 2.05296 0.00091 0.00030 0.00156 0.00187 2.05482 R9 2.04755 0.00053 -0.00001 0.00073 0.00072 2.04827 R10 2.86272 -0.00126 -0.00055 -0.00345 -0.00400 2.85872 R11 2.03495 0.00022 0.00006 0.00027 0.00033 2.03528 R12 2.03108 0.00010 0.00012 0.00003 0.00016 2.03124 R13 2.02751 0.00026 0.00004 0.00051 0.00054 2.02805 R14 2.48863 -0.00030 0.00034 0.00056 0.00090 2.48952 R15 2.03441 0.00013 0.00025 -0.00018 0.00007 2.03448 A1 2.03318 -0.00015 -0.00025 -0.00097 -0.00121 2.03196 A2 2.13674 0.00028 0.00020 0.00063 0.00083 2.13757 A3 2.11307 -0.00013 0.00008 0.00034 0.00042 2.11349 A4 1.85404 -0.00050 0.00052 -0.00262 -0.00211 1.85194 A5 1.88721 0.00131 0.00148 0.00391 0.00538 1.89260 A6 1.88265 0.00034 0.00029 -0.00100 -0.00070 1.88195 A7 1.90372 -0.00011 -0.00077 -0.00304 -0.00379 1.89993 A8 1.88823 0.00167 0.00000 0.00953 0.00953 1.89776 A9 2.03946 -0.00256 -0.00135 -0.00659 -0.00793 2.03153 A10 1.86984 0.00078 0.00039 0.00507 0.00546 1.87530 A11 1.92254 -0.00011 -0.00111 -0.00180 -0.00291 1.91963 A12 1.98816 -0.00138 -0.00008 -0.00515 -0.00523 1.98293 A13 1.86999 -0.00012 0.00118 -0.00052 0.00067 1.87066 A14 1.88783 -0.00002 -0.00092 -0.00079 -0.00170 1.88613 A15 1.92077 0.00091 0.00062 0.00348 0.00409 1.92486 A16 2.21957 -0.00054 -0.00033 -0.00216 -0.00250 2.21707 A17 2.07633 0.00019 -0.00042 0.00014 -0.00030 2.07604 A18 1.98729 0.00036 0.00075 0.00201 0.00275 1.99003 A19 2.03360 -0.00046 -0.00082 -0.00178 -0.00262 2.03097 A20 2.12823 -0.00010 0.00007 -0.00056 -0.00051 2.12772 A21 2.12136 0.00056 0.00074 0.00236 0.00309 2.12445 A22 2.17943 -0.00002 0.00167 -0.00282 -0.00116 2.17826 A23 2.01815 -0.00043 -0.00171 -0.00020 -0.00192 2.01623 A24 2.08513 0.00046 0.00004 0.00276 0.00278 2.08791 D1 -0.03191 0.00030 0.00299 -0.00063 0.00236 -0.02955 D2 3.11176 0.00056 0.00246 0.00926 0.01171 3.12347 D3 3.13187 -0.00005 0.00082 -0.00071 0.00011 3.13199 D4 -0.00764 0.00021 0.00029 0.00918 0.00946 0.00182 D5 -0.86656 -0.00017 0.02772 -0.00899 0.01872 -0.84784 D6 1.16173 0.00006 0.02875 -0.00771 0.02104 1.18277 D7 -2.95354 0.00015 0.02865 -0.00836 0.02030 -2.93324 D8 1.14251 -0.00012 0.02871 -0.01159 0.01712 1.15963 D9 -3.11239 0.00011 0.02975 -0.01030 0.01944 -3.09295 D10 -0.94447 0.00020 0.02965 -0.01095 0.01870 -0.92578 D11 -2.99319 0.00013 0.02709 -0.00618 0.02092 -2.97227 D12 -0.96490 0.00036 0.02813 -0.00490 0.02324 -0.94166 D13 1.20302 0.00045 0.02803 -0.00555 0.02249 1.22551 D14 -2.18806 0.00040 -0.01410 0.04741 0.03331 -2.15476 D15 0.95154 0.00015 -0.01360 0.03795 0.02434 0.97588 D16 2.09639 -0.00003 -0.01485 0.04617 0.03130 2.12769 D17 -1.04720 -0.00028 -0.01435 0.03671 0.02234 -1.02486 D18 -0.05906 0.00061 -0.01286 0.04718 0.03433 -0.02473 D19 3.08054 0.00036 -0.01235 0.03772 0.02537 3.10591 D20 -2.49862 0.00036 0.00685 -0.01788 -0.01102 -2.50964 D21 0.67670 0.00033 0.00700 -0.00887 -0.00187 0.67483 D22 1.70779 0.00025 0.00704 -0.02052 -0.01347 1.69432 D23 -1.40008 0.00021 0.00719 -0.01151 -0.00432 -1.40439 D24 -0.32975 -0.00010 0.00582 -0.02136 -0.01554 -0.34530 D25 2.84556 -0.00013 0.00597 -0.01235 -0.00639 2.83917 D26 0.03539 -0.00002 -0.00015 0.00166 0.00151 0.03690 D27 -3.14113 0.00000 -0.00034 -0.00773 -0.00808 3.13398 D28 -3.10724 0.00006 -0.00128 0.01400 0.01273 -3.09451 D29 -0.00058 0.00008 -0.00146 0.00461 0.00314 0.00257 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.107849 0.001800 NO RMS Displacement 0.029091 0.001200 NO Predicted change in Energy=-7.553378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.565107 0.145179 0.002011 2 1 0 -6.441833 -0.483558 0.859196 3 1 0 -7.542294 0.161090 -0.442202 4 6 0 -4.157427 0.935723 0.014838 5 1 0 -3.934588 1.983019 0.202421 6 1 0 -3.476837 0.618618 -0.772464 7 6 0 -3.846762 0.134061 1.295077 8 1 0 -2.857333 0.431599 1.633997 9 1 0 -4.547061 0.400675 2.078233 10 6 0 -5.576442 0.849772 -0.505378 11 1 0 -5.759927 1.450926 -1.379982 12 6 0 -4.270050 -2.248141 1.962184 13 1 0 -4.698277 -1.953293 2.902961 14 1 0 -4.202984 -3.303442 1.778896 15 6 0 -3.839979 -1.364072 1.085256 16 1 0 -3.410801 -1.700507 0.156984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070174 0.000000 3 H 1.073533 1.822148 0.000000 4 C 2.534175 2.818831 3.502323 0.000000 5 H 3.215190 3.577936 4.092738 1.087048 0.000000 6 H 3.218908 3.559256 4.104430 1.087935 1.738254 7 C 3.010240 2.702931 4.083605 1.542137 2.149478 8 H 4.061158 3.779744 5.131534 2.136835 2.369978 9 H 2.906627 2.420346 3.921914 2.166954 2.529349 10 C 1.315809 2.094930 2.083950 1.513808 2.116816 11 H 2.064751 3.036634 2.391640 2.186084 2.473658 12 C 3.851953 3.007819 4.721552 3.733876 4.594781 13 H 4.037840 3.062202 4.873312 4.120702 4.834324 14 H 4.542018 3.716186 5.299741 4.591786 5.523041 15 C 3.298118 2.756093 4.285602 2.556487 3.462855 16 H 3.657898 3.340841 4.570975 2.743604 3.720857 6 7 8 9 10 6 H 0.000000 7 C 2.155543 0.000000 8 H 2.491951 1.087366 0.000000 9 H 3.052761 1.083898 1.747422 0.000000 10 C 2.129110 2.597244 3.485018 2.817154 0.000000 11 H 2.504858 3.542637 4.306757 3.812259 1.077026 12 C 4.040519 2.509799 3.047045 2.665788 4.170442 13 H 4.649236 2.769010 3.269106 2.498841 4.499458 14 H 4.734901 3.489614 3.972695 3.732087 4.934925 15 C 2.741178 1.512770 2.119232 2.144831 3.232109 16 H 2.499315 2.202489 2.652125 3.065493 3.410667 11 12 13 14 15 11 H 0.000000 12 C 5.203163 0.000000 13 H 5.573097 1.074884 0.000000 14 H 5.916638 1.073198 1.825306 0.000000 15 C 4.205689 1.317399 2.094734 2.091427 0.000000 16 H 4.220449 2.072911 3.043335 2.414033 1.076602 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 1.455502 1.380148 0.156864 2 1 0 0.479074 1.614080 0.527184 3 1 0 2.139506 2.201956 0.060717 4 6 0 0.960400 -1.092103 -0.097879 5 1 0 1.498917 -1.815384 0.509193 6 1 0 0.879975 -1.531091 -1.090061 7 6 0 -0.455859 -0.921706 0.488091 8 1 0 -0.864896 -1.916630 0.646776 9 1 0 -0.400232 -0.440043 1.457494 10 6 0 1.806909 0.159716 -0.187247 11 1 0 2.799742 -0.008755 -0.569198 12 6 0 -2.327725 0.674820 -0.008206 13 1 0 -2.458407 0.911677 1.032081 14 1 0 -3.000317 1.153278 -0.694101 15 6 0 -1.400374 -0.165457 -0.419903 16 1 0 -1.306476 -0.381590 -1.470399 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8076565 2.3560613 1.8498772 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 220.7017441940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005578 -0.001227 0.001406 Ang= 0.67 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=4723260. 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) = -231.689091178 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000173719 0.000150668 -0.000177010 2 1 -0.000157751 -0.000486801 0.000453710 3 1 -0.000095234 0.000137765 0.000089663 4 6 -0.000167276 0.000311214 -0.000079573 5 1 0.000147516 0.000251285 -0.000054010 6 1 -0.000063503 0.000071113 -0.000278203 7 6 -0.000803936 -0.000148020 -0.000187222 8 1 0.000190944 0.000169316 -0.000057577 9 1 0.000143536 0.000035553 0.000379368 10 6 0.000501973 -0.000298112 0.000019885 11 1 0.000037136 -0.000093387 -0.000145433 12 6 0.000781105 0.000621517 -0.001019347 13 1 -0.000282612 0.000001647 -0.000028647 14 1 -0.000411987 -0.000045388 -0.000054043 15 6 0.000036686 -0.000719787 0.001233988 16 1 -0.000030318 0.000041416 -0.000095550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233988 RMS 0.000369355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149541 RMS 0.000309371 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 8 9 10 DE= -7.16D-05 DEPred=-7.55D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.0474D+00 3.0239D-01 Trust test= 9.47D-01 RLast= 1.01D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00151 0.00554 0.00629 0.01352 0.01669 Eigenvalues --- 0.02667 0.02699 0.03028 0.03680 0.03921 Eigenvalues --- 0.04901 0.05157 0.05503 0.09387 0.09999 Eigenvalues --- 0.12677 0.13419 0.15554 0.15815 0.15994 Eigenvalues --- 0.16002 0.16088 0.16352 0.21928 0.22278 Eigenvalues --- 0.23142 0.25815 0.27446 0.29706 0.29974 Eigenvalues --- 0.37030 0.37122 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37336 0.37452 0.38496 Eigenvalues --- 0.56128 0.64139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.37933591D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94985 0.05700 -0.00686 Iteration 1 RMS(Cart)= 0.01095120 RMS(Int)= 0.00004801 Iteration 2 RMS(Cart)= 0.00007247 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02234 0.00063 0.00004 0.00041 0.00046 2.02279 R2 2.02868 0.00005 -0.00003 0.00022 0.00019 2.02888 R3 2.48652 0.00031 0.00007 0.00033 0.00040 2.48692 R4 2.05422 0.00026 -0.00006 0.00092 0.00086 2.05508 R5 2.05590 0.00014 -0.00003 0.00018 0.00015 2.05605 R6 2.91422 0.00009 0.00005 0.00019 0.00024 2.91446 R7 2.86068 -0.00048 0.00007 -0.00118 -0.00111 2.85957 R8 2.05482 0.00020 -0.00010 0.00076 0.00066 2.05548 R9 2.04827 0.00019 -0.00004 0.00057 0.00054 2.04881 R10 2.85872 0.00009 0.00022 -0.00038 -0.00016 2.85856 R11 2.03528 0.00006 -0.00002 0.00018 0.00016 2.03544 R12 2.03124 0.00009 -0.00001 0.00018 0.00017 2.03141 R13 2.02805 0.00003 -0.00003 0.00018 0.00015 2.02820 R14 2.48952 -0.00115 -0.00005 -0.00070 -0.00075 2.48877 R15 2.03448 0.00006 -0.00001 0.00003 0.00002 2.03450 A1 2.03196 -0.00018 0.00007 -0.00104 -0.00097 2.03099 A2 2.13757 0.00034 -0.00005 0.00174 0.00169 2.13926 A3 2.11349 -0.00016 -0.00002 -0.00070 -0.00072 2.11277 A4 1.85194 -0.00021 0.00009 -0.00099 -0.00090 1.85103 A5 1.89260 0.00038 -0.00031 0.00229 0.00198 1.89458 A6 1.88195 0.00043 0.00003 0.00043 0.00045 1.88241 A7 1.89993 0.00047 0.00021 -0.00002 0.00019 1.90012 A8 1.89776 0.00011 -0.00048 0.00139 0.00091 1.89867 A9 2.03153 -0.00112 0.00044 -0.00297 -0.00253 2.02900 A10 1.87530 0.00016 -0.00029 -0.00023 -0.00052 1.87478 A11 1.91963 0.00032 0.00018 0.00127 0.00145 1.92108 A12 1.98293 -0.00076 0.00026 -0.00152 -0.00125 1.98168 A13 1.87066 -0.00017 -0.00007 -0.00076 -0.00083 1.86983 A14 1.88613 0.00031 0.00011 -0.00092 -0.00081 1.88532 A15 1.92486 0.00018 -0.00022 0.00207 0.00184 1.92670 A16 2.21707 -0.00013 0.00014 -0.00027 -0.00014 2.21693 A17 2.07604 0.00007 0.00003 -0.00051 -0.00048 2.07556 A18 1.99003 0.00006 -0.00016 0.00078 0.00062 1.99065 A19 2.03097 -0.00011 0.00016 -0.00112 -0.00099 2.02999 A20 2.12772 -0.00005 0.00002 -0.00048 -0.00048 2.12725 A21 2.12445 0.00016 -0.00018 0.00170 0.00150 2.12595 A22 2.17826 0.00040 0.00001 0.00095 0.00095 2.17921 A23 2.01623 -0.00026 0.00015 -0.00114 -0.00100 2.01523 A24 2.08791 -0.00013 -0.00014 0.00050 0.00035 2.08825 D1 -0.02955 -0.00007 -0.00021 -0.00297 -0.00318 -0.03273 D2 3.12347 -0.00004 -0.00066 -0.00269 -0.00335 3.12012 D3 3.13199 -0.00017 -0.00003 -0.00275 -0.00278 3.12920 D4 0.00182 -0.00015 -0.00048 -0.00247 -0.00295 -0.00113 D5 -0.84784 -0.00008 -0.00176 -0.00136 -0.00312 -0.85096 D6 1.18277 -0.00003 -0.00191 -0.00172 -0.00363 1.17914 D7 -2.93324 -0.00011 -0.00187 0.00087 -0.00100 -2.93425 D8 1.15963 0.00013 -0.00171 -0.00132 -0.00303 1.15659 D9 -3.09295 0.00018 -0.00186 -0.00168 -0.00354 -3.09649 D10 -0.92578 0.00010 -0.00182 0.00091 -0.00091 -0.92669 D11 -2.97227 -0.00016 -0.00185 -0.00166 -0.00351 -2.97578 D12 -0.94166 -0.00011 -0.00200 -0.00202 -0.00402 -0.94568 D13 1.22551 -0.00019 -0.00196 0.00057 -0.00139 1.22412 D14 -2.15476 0.00006 -0.00125 0.00893 0.00768 -2.14708 D15 0.97588 0.00003 -0.00082 0.00866 0.00784 0.98372 D16 2.12769 0.00002 -0.00113 0.00917 0.00804 2.13573 D17 -1.02486 -0.00001 -0.00069 0.00889 0.00820 -1.01666 D18 -0.02473 0.00012 -0.00134 0.01023 0.00889 -0.01583 D19 3.10591 0.00009 -0.00091 0.00995 0.00905 3.11496 D20 -2.50964 0.00033 0.00035 0.01518 0.01553 -2.49411 D21 0.67483 0.00001 -0.00011 0.00672 0.00661 0.68144 D22 1.69432 0.00039 0.00047 0.01704 0.01750 1.71182 D23 -1.40439 0.00007 0.00000 0.00857 0.00858 -1.39582 D24 -0.34530 0.00032 0.00061 0.01734 0.01795 -0.32735 D25 2.83917 0.00000 0.00014 0.00888 0.00902 2.84820 D26 0.03690 0.00007 -0.00007 -0.00094 -0.00101 0.03589 D27 3.13398 0.00040 0.00042 0.00781 0.00823 -3.14098 D28 -3.09451 -0.00050 -0.00060 -0.01218 -0.01278 -3.10729 D29 0.00257 -0.00018 -0.00011 -0.00343 -0.00354 -0.00097 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.039467 0.001800 NO RMS Displacement 0.010958 0.001200 NO Predicted change in Energy=-2.162176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.561764 0.141434 0.011102 2 1 0 -6.437741 -0.481518 0.872692 3 1 0 -7.539736 0.153561 -0.431750 4 6 0 -4.156099 0.936799 0.014609 5 1 0 -3.937302 1.985877 0.199605 6 1 0 -3.473985 0.621324 -0.772140 7 6 0 -3.843796 0.137086 1.295821 8 1 0 -2.853908 0.436184 1.633143 9 1 0 -4.542748 0.403801 2.080536 10 6 0 -5.574655 0.843140 -0.503815 11 1 0 -5.760333 1.435162 -1.384270 12 6 0 -4.277042 -2.245889 1.954455 13 1 0 -4.719162 -1.951817 2.889133 14 1 0 -4.217911 -3.301070 1.767305 15 6 0 -3.833780 -1.360894 1.085666 16 1 0 -3.397741 -1.695531 0.159934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070415 0.000000 3 H 1.073636 1.821891 0.000000 4 C 2.533741 2.820252 3.501671 0.000000 5 H 3.213301 3.576769 4.090663 1.087501 0.000000 6 H 3.221512 3.564489 4.106702 1.088015 1.738090 7 C 3.006306 2.700048 4.079798 1.542264 2.151386 8 H 4.057843 3.776814 5.128416 2.136813 2.372830 9 H 2.903071 2.415301 3.918691 2.168327 2.531290 10 C 1.316023 2.096284 2.083809 1.513221 2.116972 11 H 2.064724 3.037502 2.390831 2.186045 2.476972 12 C 3.833522 2.991962 4.700692 3.729227 4.593775 13 H 4.007486 3.030070 4.839062 4.113883 4.832215 14 H 4.519815 3.698357 5.273030 4.586426 5.521615 15 C 3.294477 2.756678 4.281383 2.555474 3.463625 16 H 3.661644 3.350142 4.574424 2.743244 3.720949 6 7 8 9 10 6 H 0.000000 7 C 2.155854 0.000000 8 H 2.490815 1.087715 0.000000 9 H 3.054068 1.084182 1.747396 0.000000 10 C 2.129322 2.594817 3.483485 2.817219 0.000000 11 H 2.502883 3.541328 4.306976 3.814590 1.077110 12 C 4.037342 2.509995 3.053207 2.665962 4.155598 13 H 4.645045 2.769193 3.280127 2.496776 4.478365 14 H 4.731530 3.490441 3.980650 3.732252 4.916627 15 C 2.740453 1.512683 2.118814 2.146289 3.227207 16 H 2.498478 2.201746 2.647698 3.067075 3.409453 11 12 13 14 15 11 H 0.000000 12 C 5.186268 0.000000 13 H 5.551363 1.074975 0.000000 14 H 5.894352 1.073280 1.824893 0.000000 15 C 4.198824 1.317002 2.094179 2.092002 0.000000 16 H 4.215169 2.072769 3.043084 2.415383 1.076611 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 1.445432 1.382170 0.158538 2 1 0 0.470309 1.611912 0.535555 3 1 0 2.125238 2.207327 0.060183 4 6 0 0.962707 -1.091988 -0.097128 5 1 0 1.507049 -1.811217 0.510376 6 1 0 0.882254 -1.534623 -1.087774 7 6 0 -0.453188 -0.924902 0.491005 8 1 0 -0.859065 -1.921333 0.650738 9 1 0 -0.398803 -0.442962 1.460658 10 6 0 1.800929 0.164334 -0.191339 11 1 0 2.791430 0.002975 -0.582539 12 6 0 -2.318930 0.677349 -0.010863 13 1 0 -2.440231 0.927739 1.027483 14 1 0 -2.986963 1.160664 -0.697935 15 6 0 -1.400451 -0.173997 -0.418415 16 1 0 -1.310208 -0.398274 -1.467532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7819978 2.3700516 1.8567446 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 220.8160486721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000620 -0.000197 -0.000772 Ang= 0.12 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=4723294. 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) = -231.689120318 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.000092188 0.000203002 -0.000283651 2 1 -0.000078192 -0.000179541 0.000306580 3 1 -0.000022512 0.000064191 0.000039049 4 6 -0.000088227 0.000289694 0.000026623 5 1 0.000059050 -0.000078070 0.000094800 6 1 -0.000150411 -0.000010206 -0.000219778 7 6 0.000231519 0.000103770 0.000188977 8 1 0.000009394 0.000203618 -0.000053246 9 1 0.000160792 -0.000137491 0.000092311 10 6 0.000085430 -0.000407556 -0.000145763 11 1 0.000002068 0.000000442 -0.000004025 12 6 -0.000086904 0.000346053 -0.000777776 13 1 0.000004271 -0.000007859 0.000068554 14 1 0.000081501 0.000044397 0.000021759 15 6 -0.000489805 -0.000431471 0.000628924 16 1 0.000189838 -0.000002973 0.000016662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777776 RMS 0.000225792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710211 RMS 0.000162559 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 8 9 10 11 DE= -2.91D-05 DEPred=-2.16D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.0474D+00 1.2994D-01 Trust test= 1.35D+00 RLast= 4.33D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00146 0.00343 0.00567 0.01345 0.01627 Eigenvalues --- 0.02653 0.02706 0.03261 0.03688 0.04418 Eigenvalues --- 0.04955 0.05188 0.05498 0.09389 0.09956 Eigenvalues --- 0.12796 0.14272 0.15167 0.15733 0.15998 Eigenvalues --- 0.16048 0.16167 0.16331 0.21362 0.22240 Eigenvalues --- 0.22762 0.26186 0.27511 0.29721 0.32235 Eigenvalues --- 0.36784 0.37106 0.37224 0.37230 0.37230 Eigenvalues --- 0.37235 0.37243 0.37280 0.37993 0.38295 Eigenvalues --- 0.56141 0.61423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.83619250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57122 -0.40358 -0.12258 -0.04506 Iteration 1 RMS(Cart)= 0.02410524 RMS(Int)= 0.00026163 Iteration 2 RMS(Cart)= 0.00037402 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02279 0.00034 0.00021 0.00006 0.00027 2.02306 R2 2.02888 0.00001 0.00015 0.00009 0.00025 2.02913 R3 2.48692 -0.00002 0.00006 -0.00003 0.00003 2.48695 R4 2.05508 -0.00005 0.00080 0.00002 0.00081 2.05589 R5 2.05605 0.00007 0.00013 0.00001 0.00015 2.05620 R6 2.91446 0.00011 -0.00074 0.00143 0.00069 2.91515 R7 2.85957 -0.00002 -0.00092 0.00015 -0.00078 2.85880 R8 2.05548 0.00005 0.00063 0.00027 0.00090 2.05638 R9 2.04881 -0.00007 0.00043 -0.00017 0.00026 2.04907 R10 2.85856 0.00006 -0.00066 0.00018 -0.00048 2.85808 R11 2.03544 0.00000 0.00013 0.00008 0.00021 2.03565 R12 2.03141 0.00006 0.00010 0.00026 0.00036 2.03177 R13 2.02820 -0.00004 0.00017 -0.00014 0.00003 2.02823 R14 2.48877 -0.00071 -0.00034 -0.00047 -0.00081 2.48796 R15 2.03450 0.00006 -0.00003 0.00019 0.00016 2.03466 A1 2.03099 -0.00007 -0.00071 -0.00082 -0.00153 2.02946 A2 2.13926 0.00015 0.00107 0.00141 0.00247 2.14173 A3 2.11277 -0.00008 -0.00036 -0.00051 -0.00087 2.11190 A4 1.85103 0.00000 -0.00097 0.00050 -0.00047 1.85056 A5 1.89458 -0.00005 0.00174 -0.00076 0.00098 1.89556 A6 1.88241 0.00018 0.00008 0.00073 0.00082 1.88323 A7 1.90012 0.00019 -0.00038 -0.00016 -0.00053 1.89959 A8 1.89867 -0.00019 0.00212 -0.00239 -0.00027 1.89840 A9 2.02900 -0.00013 -0.00251 0.00199 -0.00053 2.02848 A10 1.87478 0.00009 0.00055 -0.00042 0.00012 1.87490 A11 1.92108 0.00024 0.00056 0.00071 0.00127 1.92235 A12 1.98168 -0.00056 -0.00158 -0.00120 -0.00278 1.97890 A13 1.86983 -0.00011 -0.00059 -0.00037 -0.00096 1.86886 A14 1.88532 0.00032 -0.00057 0.00190 0.00133 1.88665 A15 1.92670 0.00004 0.00162 -0.00054 0.00108 1.92778 A16 2.21693 0.00013 -0.00043 0.00154 0.00110 2.21802 A17 2.07556 -0.00006 -0.00024 -0.00122 -0.00147 2.07409 A18 1.99065 -0.00007 0.00067 -0.00036 0.00029 1.99095 A19 2.02999 0.00000 -0.00084 -0.00058 -0.00143 2.02855 A20 2.12725 0.00005 -0.00037 0.00035 -0.00003 2.12722 A21 2.12595 -0.00005 0.00123 0.00024 0.00146 2.12741 A22 2.17921 0.00033 0.00002 0.00184 0.00185 2.18107 A23 2.01523 -0.00019 -0.00056 -0.00157 -0.00213 2.01309 A24 2.08825 -0.00013 0.00066 -0.00033 0.00033 2.08858 D1 -0.03273 0.00002 -0.00200 -0.00042 -0.00242 -0.03516 D2 3.12012 0.00009 -0.00043 0.00468 0.00425 3.12437 D3 3.12920 -0.00010 -0.00173 -0.00532 -0.00705 3.12216 D4 -0.00113 -0.00003 -0.00016 -0.00022 -0.00038 -0.00150 D5 -0.85096 0.00003 -0.00406 0.00092 -0.00314 -0.85411 D6 1.17914 0.00007 -0.00417 0.00062 -0.00355 1.17559 D7 -2.93425 -0.00009 -0.00277 -0.00044 -0.00320 -2.93745 D8 1.15659 0.00011 -0.00447 0.00102 -0.00345 1.15314 D9 -3.09649 0.00015 -0.00458 0.00072 -0.00386 -3.10035 D10 -0.92669 -0.00001 -0.00318 -0.00033 -0.00352 -0.93021 D11 -2.97578 -0.00007 -0.00380 -0.00083 -0.00463 -2.98041 D12 -0.94568 -0.00003 -0.00390 -0.00114 -0.00503 -0.95072 D13 1.22412 -0.00020 -0.00250 -0.00219 -0.00469 1.21943 D14 -2.14708 0.00009 0.01273 0.01594 0.02867 -2.11841 D15 0.98372 0.00002 0.01122 0.01104 0.02226 1.00598 D16 2.13573 0.00009 0.01274 0.01619 0.02893 2.16466 D17 -1.01666 0.00003 0.01123 0.01129 0.02252 -0.99414 D18 -0.01583 0.00008 0.01335 0.01688 0.03024 0.01440 D19 3.11496 0.00001 0.01184 0.01199 0.02383 3.13879 D20 -2.49411 0.00018 0.00569 0.03081 0.03649 -2.45762 D21 0.68144 0.00015 0.00209 0.03277 0.03487 0.71630 D22 1.71182 0.00019 0.00636 0.03078 0.03714 1.74896 D23 -1.39582 0.00016 0.00277 0.03275 0.03552 -1.36030 D24 -0.32735 0.00012 0.00651 0.03042 0.03693 -0.29042 D25 2.84820 0.00009 0.00292 0.03239 0.03530 2.88350 D26 0.03589 -0.00005 -0.00029 -0.00109 -0.00139 0.03450 D27 -3.14098 -0.00001 0.00341 -0.00315 0.00026 -3.14071 D28 -3.10729 0.00005 -0.00492 0.00351 -0.00140 -3.10869 D29 -0.00097 0.00009 -0.00121 0.00145 0.00025 -0.00072 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.085708 0.001800 NO RMS Displacement 0.024100 0.001200 NO Predicted change in Energy=-2.531701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.562710 0.142998 0.028673 2 1 0 -6.443974 -0.457163 0.907196 3 1 0 -7.540853 0.149167 -0.414244 4 6 0 -4.155946 0.935958 0.014355 5 1 0 -3.945792 1.987669 0.196935 6 1 0 -3.471115 0.624799 -0.771861 7 6 0 -3.836581 0.140324 1.296807 8 1 0 -2.847243 0.445563 1.631763 9 1 0 -4.534598 0.404220 2.083498 10 6 0 -5.573178 0.828079 -0.503726 11 1 0 -5.758670 1.398935 -1.398221 12 6 0 -4.291702 -2.244475 1.936104 13 1 0 -4.764517 -1.953117 2.856721 14 1 0 -4.227471 -3.299381 1.748992 15 6 0 -3.819790 -1.357189 1.085583 16 1 0 -3.353563 -1.688741 0.173452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070558 0.000000 3 H 1.073767 1.821258 0.000000 4 C 2.534069 2.823655 3.501476 0.000000 5 H 3.206148 3.566874 4.083882 1.087932 0.000000 6 H 3.229697 3.581587 4.113013 1.088093 1.738188 7 C 3.006652 2.703200 4.080369 1.542631 2.152750 8 H 4.057850 3.778411 5.128740 2.137568 2.375633 9 H 2.898928 2.402371 3.916802 2.169672 2.532415 10 C 1.316039 2.097816 2.083428 1.512810 2.117536 11 H 2.063949 3.038041 2.388788 2.185965 2.485489 12 C 3.807335 2.980842 4.670186 3.718428 4.588618 13 H 3.952854 2.976425 4.777745 4.098312 4.824372 14 H 4.501423 3.701312 5.248864 4.577355 5.517348 15 C 3.300187 2.779967 4.285429 2.553244 3.463185 16 H 3.697952 3.406729 4.610497 2.749214 3.723880 6 7 8 9 10 6 H 0.000000 7 C 2.155845 0.000000 8 H 2.489728 1.088189 0.000000 9 H 3.054951 1.084321 1.747267 0.000000 10 C 2.128823 2.594359 3.483871 2.819935 0.000000 11 H 2.494899 3.541427 4.308843 3.822326 1.077222 12 C 4.029785 2.510599 3.068451 2.663891 4.127414 13 H 4.635207 2.770721 3.306075 2.491541 4.436393 14 H 4.725036 3.491252 3.992917 3.731338 4.890971 15 C 2.738603 1.512430 2.119924 2.146940 3.221129 16 H 2.501980 2.200162 2.634063 3.069789 3.423397 11 12 13 14 15 11 H 0.000000 12 C 5.152103 0.000000 13 H 5.507189 1.075165 0.000000 14 H 5.858643 1.073295 1.824256 0.000000 15 C 4.186259 1.316573 2.093936 2.092469 0.000000 16 H 4.217635 2.072652 3.043126 2.416651 1.076697 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 1.440209 1.382136 0.161691 2 1 0 0.475601 1.608876 0.566925 3 1 0 2.116626 2.208980 0.053219 4 6 0 0.961316 -1.093151 -0.093498 5 1 0 1.513612 -1.803272 0.518296 6 1 0 0.878820 -1.546300 -1.079296 7 6 0 -0.453416 -0.928765 0.499141 8 1 0 -0.854135 -1.926387 0.667457 9 1 0 -0.398927 -0.440243 1.465645 10 6 0 1.789967 0.167595 -0.205075 11 1 0 2.771764 0.012776 -0.620421 12 6 0 -2.299729 0.691954 -0.018064 13 1 0 -2.398244 0.976315 1.014124 14 1 0 -2.971331 1.167341 -0.707209 15 6 0 -1.404580 -0.188381 -0.414402 16 1 0 -1.336385 -0.446420 -1.457494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7299790 2.3900404 1.8661329 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 220.9172074069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002516 -0.000880 0.000508 Ang= 0.31 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=4723350. 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) = -231.689150219 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000185841 0.000365840 -0.000161716 2 1 0.000135912 -0.000141075 0.000066251 3 1 0.000084934 -0.000074826 -0.000039032 4 6 0.000267840 0.000174315 -0.000023590 5 1 -0.000074536 -0.000307899 0.000084873 6 1 -0.000192885 -0.000029592 -0.000115520 7 6 0.000387666 0.000255178 0.000351788 8 1 -0.000252192 0.000013197 -0.000173653 9 1 0.000130520 -0.000222331 -0.000064359 10 6 -0.000303275 -0.000013657 0.000007067 11 1 0.000120685 -0.000087070 -0.000004095 12 6 -0.000227913 0.000116937 -0.000122348 13 1 0.000105069 0.000025501 -0.000018486 14 1 0.000127663 0.000093015 -0.000139151 15 6 -0.000259525 -0.000099444 0.000306082 16 1 0.000135879 -0.000068088 0.000045891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387666 RMS 0.000174668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376962 RMS 0.000127034 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 8 9 10 11 12 DE= -2.99D-05 DEPred=-2.53D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.0474D+00 3.3143D-01 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00154 0.00222 0.00567 0.01401 0.01621 Eigenvalues --- 0.02683 0.02733 0.03380 0.03698 0.04596 Eigenvalues --- 0.05011 0.05199 0.05507 0.09361 0.09951 Eigenvalues --- 0.12799 0.14286 0.15595 0.15867 0.16006 Eigenvalues --- 0.16075 0.16315 0.16567 0.20938 0.22217 Eigenvalues --- 0.22848 0.26404 0.27641 0.29673 0.32495 Eigenvalues --- 0.36790 0.37191 0.37228 0.37230 0.37231 Eigenvalues --- 0.37237 0.37256 0.37283 0.37877 0.40601 Eigenvalues --- 0.56200 0.60767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.53736487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43384 -0.48864 -0.05229 0.05650 0.05060 Iteration 1 RMS(Cart)= 0.01659666 RMS(Int)= 0.00015285 Iteration 2 RMS(Cart)= 0.00021725 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02306 0.00015 0.00010 0.00017 0.00026 2.02333 R2 2.02913 -0.00006 0.00008 -0.00014 -0.00006 2.02907 R3 2.48695 -0.00016 0.00008 -0.00053 -0.00046 2.48650 R4 2.05589 -0.00030 0.00008 -0.00055 -0.00047 2.05542 R5 2.05620 -0.00003 0.00004 -0.00013 -0.00009 2.05611 R6 2.91515 0.00013 0.00107 -0.00024 0.00083 2.91598 R7 2.85880 0.00018 -0.00008 0.00023 0.00015 2.85895 R8 2.05638 -0.00028 0.00022 -0.00065 -0.00043 2.05595 R9 2.04907 -0.00018 0.00001 -0.00038 -0.00038 2.04869 R10 2.85808 -0.00008 0.00011 -0.00110 -0.00099 2.85709 R11 2.03565 -0.00006 0.00006 -0.00013 -0.00007 2.03559 R12 2.03177 -0.00006 0.00016 -0.00020 -0.00005 2.03172 R13 2.02823 -0.00006 -0.00005 -0.00006 -0.00010 2.02813 R14 2.48796 -0.00034 -0.00033 -0.00006 -0.00039 2.48757 R15 2.03466 0.00004 0.00012 0.00008 0.00019 2.03486 A1 2.02946 0.00007 -0.00053 0.00047 -0.00007 2.02939 A2 2.14173 -0.00013 0.00093 -0.00109 -0.00016 2.14157 A3 2.11190 0.00005 -0.00037 0.00051 0.00014 2.11204 A4 1.85056 0.00010 0.00018 0.00042 0.00060 1.85117 A5 1.89556 -0.00021 0.00007 -0.00073 -0.00067 1.89489 A6 1.88323 -0.00005 0.00047 -0.00070 -0.00023 1.88299 A7 1.89959 0.00005 0.00000 0.00016 0.00015 1.89975 A8 1.89840 -0.00028 -0.00119 0.00023 -0.00096 1.89744 A9 2.02848 0.00038 0.00046 0.00062 0.00108 2.02956 A10 1.87490 -0.00005 -0.00042 0.00021 -0.00021 1.87470 A11 1.92235 0.00014 0.00054 0.00039 0.00093 1.92328 A12 1.97890 -0.00009 -0.00059 -0.00066 -0.00125 1.97765 A13 1.86886 0.00000 -0.00018 0.00059 0.00041 1.86927 A14 1.88665 0.00011 0.00060 0.00017 0.00077 1.88742 A15 1.92778 -0.00011 0.00006 -0.00062 -0.00055 1.92722 A16 2.21802 0.00015 0.00068 0.00010 0.00078 2.21880 A17 2.07409 0.00001 -0.00067 0.00057 -0.00010 2.07399 A18 1.99095 -0.00016 -0.00004 -0.00059 -0.00063 1.99032 A19 2.02855 0.00016 -0.00047 0.00080 0.00034 2.02889 A20 2.12722 0.00007 0.00008 0.00036 0.00044 2.12766 A21 2.12741 -0.00024 0.00039 -0.00116 -0.00078 2.12664 A22 2.18107 0.00017 0.00124 0.00013 0.00137 2.18243 A23 2.01309 -0.00003 -0.00104 0.00001 -0.00103 2.01206 A24 2.08858 -0.00014 -0.00017 -0.00011 -0.00027 2.08830 D1 -0.03516 -0.00006 -0.00047 -0.00010 -0.00058 -0.03573 D2 3.12437 -0.00012 0.00131 -0.00638 -0.00507 3.11930 D3 3.12216 0.00012 -0.00274 0.00847 0.00574 3.12789 D4 -0.00150 0.00006 -0.00095 0.00220 0.00125 -0.00026 D5 -0.85411 0.00001 0.00289 0.00239 0.00528 -0.84883 D6 1.17559 0.00006 0.00272 0.00343 0.00615 1.18173 D7 -2.93745 -0.00003 0.00278 0.00243 0.00521 -2.93224 D8 1.15314 0.00004 0.00314 0.00258 0.00571 1.15885 D9 -3.10035 0.00009 0.00297 0.00362 0.00658 -3.09377 D10 -0.93021 0.00000 0.00303 0.00262 0.00565 -0.92456 D11 -2.98041 -0.00001 0.00189 0.00346 0.00535 -2.97506 D12 -0.95072 0.00004 0.00172 0.00450 0.00622 -0.94450 D13 1.21943 -0.00006 0.00178 0.00350 0.00528 1.22471 D14 -2.11841 -0.00001 0.00535 0.00053 0.00588 -2.11252 D15 1.00598 0.00005 0.00364 0.00656 0.01019 1.01617 D16 2.16466 0.00004 0.00550 0.00029 0.00579 2.17045 D17 -0.99414 0.00010 0.00378 0.00632 0.01010 -0.98404 D18 0.01440 -0.00007 0.00613 -0.00056 0.00557 0.01998 D19 3.13879 -0.00002 0.00441 0.00547 0.00989 -3.13451 D20 -2.45762 0.00003 0.01766 0.01313 0.03080 -2.42682 D21 0.71630 0.00004 0.01650 0.01209 0.02859 0.74489 D22 1.74896 0.00007 0.01814 0.01316 0.03130 1.78027 D23 -1.36030 0.00009 0.01698 0.01211 0.02909 -1.33121 D24 -0.29042 0.00006 0.01798 0.01268 0.03066 -0.25975 D25 2.88350 0.00008 0.01682 0.01164 0.02846 2.91196 D26 0.03450 -0.00006 -0.00074 -0.00214 -0.00288 0.03162 D27 -3.14071 -0.00008 0.00045 -0.00105 -0.00060 -3.14131 D28 -3.10869 0.00005 -0.00155 -0.00077 -0.00232 -3.11101 D29 -0.00072 0.00003 -0.00036 0.00032 -0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.070867 0.001800 NO RMS Displacement 0.016629 0.001200 NO Predicted change in Energy=-7.935191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.564940 0.145350 0.040322 2 1 0 -6.445159 -0.448111 0.923414 3 1 0 -7.542804 0.145604 -0.403179 4 6 0 -4.156356 0.933552 0.013061 5 1 0 -3.946177 1.985697 0.191572 6 1 0 -3.474914 0.619895 -0.775037 7 6 0 -3.830927 0.142641 1.297437 8 1 0 -2.842917 0.453972 1.629958 9 1 0 -4.529144 0.403552 2.084671 10 6 0 -5.575356 0.823678 -0.499973 11 1 0 -5.760734 1.383968 -1.401107 12 6 0 -4.302367 -2.242528 1.924328 13 1 0 -4.799852 -1.952575 2.832271 14 1 0 -4.232867 -3.297029 1.737133 15 6 0 -3.807129 -1.354536 1.088252 16 1 0 -3.316062 -1.685482 0.188904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070698 0.000000 3 H 1.073737 1.821310 0.000000 4 C 2.534419 2.824244 3.501735 0.000000 5 H 3.204321 3.564256 4.083552 1.087681 0.000000 6 H 3.230830 3.584373 4.112294 1.088046 1.738343 7 C 3.009181 2.706121 4.082907 1.543070 2.152457 8 H 4.059020 3.780094 5.130076 2.137633 2.373250 9 H 2.896635 2.396865 3.916386 2.170584 2.535124 10 C 1.315798 2.097626 2.083268 1.512890 2.117250 11 H 2.063648 3.037820 2.388552 2.185583 2.488236 12 C 3.790866 2.968723 4.649827 3.709683 4.583361 13 H 3.913029 2.934993 4.732259 4.085555 4.817887 14 H 4.490847 3.697663 5.233388 4.569037 5.511637 15 C 3.309582 2.794277 4.293024 2.552125 3.461289 16 H 3.732187 3.444102 4.644220 2.756148 3.724863 6 7 8 9 10 6 H 0.000000 7 C 2.156308 0.000000 8 H 2.492178 1.087962 0.000000 9 H 3.055509 1.084121 1.747188 0.000000 10 C 2.128155 2.595674 3.484181 2.819832 0.000000 11 H 2.490129 3.542201 4.308817 3.824745 1.077187 12 C 4.020537 2.510833 3.080221 2.660616 4.110882 13 H 4.624472 2.772087 3.326653 2.486669 4.406000 14 H 4.714636 3.490877 4.001682 3.728655 4.877207 15 C 2.735067 1.511907 2.119870 2.145933 3.223926 16 H 2.503833 2.199083 2.622549 3.070759 3.445989 11 12 13 14 15 11 H 0.000000 12 C 5.131941 0.000000 13 H 5.475153 1.075140 0.000000 14 H 5.839064 1.073240 1.824379 0.000000 15 C 4.184840 1.316364 2.093981 2.091789 0.000000 16 H 4.233920 2.072388 3.043084 2.415498 1.076800 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 1.440046 1.381368 0.161623 2 1 0 0.478793 1.608064 0.575137 3 1 0 2.113918 2.208951 0.043657 4 6 0 0.958222 -1.093740 -0.093264 5 1 0 1.513227 -1.802294 0.517448 6 1 0 0.872839 -1.547587 -1.078442 7 6 0 -0.454914 -0.930898 0.504729 8 1 0 -0.851032 -1.928823 0.680500 9 1 0 -0.399090 -0.435890 1.467625 10 6 0 1.785796 0.167361 -0.209817 11 1 0 2.762258 0.013390 -0.637772 12 6 0 -2.285457 0.704931 -0.022013 13 1 0 -2.363739 1.016281 1.004076 14 1 0 -2.959907 1.173492 -0.712964 15 6 0 -1.410958 -0.199279 -0.409917 16 1 0 -1.363672 -0.484037 -1.447306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6979758 2.4012930 1.8703362 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 220.9594674365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001982 -0.000782 0.000955 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689158453 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177704 -0.000171799 -0.000164649 2 1 0.000043024 0.000064159 0.000054276 3 1 0.000009078 0.000106372 0.000092890 4 6 0.000150302 0.000203060 0.000143515 5 1 0.000007039 -0.000111282 0.000034639 6 1 -0.000134800 -0.000003880 -0.000062364 7 6 0.000185482 0.000139301 0.000184995 8 1 -0.000130862 0.000009503 -0.000094083 9 1 0.000045983 -0.000056249 -0.000022095 10 6 -0.000002900 -0.000183272 -0.000249026 11 1 0.000058241 0.000082587 0.000068942 12 6 -0.000105988 -0.000023307 0.000012037 13 1 0.000098657 0.000031927 -0.000021895 14 1 0.000092594 0.000027668 -0.000066210 15 6 -0.000221682 -0.000038056 0.000024013 16 1 0.000083534 -0.000076731 0.000065015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249026 RMS 0.000109245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301248 RMS 0.000081970 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -8.23D-06 DEPred=-7.94D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 2.0474D+00 2.3487D-01 Trust test= 1.04D+00 RLast= 7.83D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00150 0.00187 0.00571 0.01459 0.01678 Eigenvalues --- 0.02709 0.02855 0.03682 0.03762 0.04708 Eigenvalues --- 0.05037 0.05185 0.05508 0.09375 0.09951 Eigenvalues --- 0.12763 0.14057 0.15637 0.15941 0.16037 Eigenvalues --- 0.16076 0.16290 0.16434 0.20622 0.22325 Eigenvalues --- 0.22760 0.26272 0.27510 0.29989 0.31869 Eigenvalues --- 0.36746 0.37206 0.37227 0.37230 0.37232 Eigenvalues --- 0.37239 0.37285 0.37304 0.37855 0.38825 Eigenvalues --- 0.56400 0.60241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.13128056D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84368 0.39051 -0.49070 0.18902 0.06749 Iteration 1 RMS(Cart)= 0.00241051 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02333 0.00001 -0.00005 0.00022 0.00017 2.02349 R2 2.02907 -0.00005 -0.00001 -0.00011 -0.00012 2.02895 R3 2.48650 0.00009 0.00006 0.00001 0.00007 2.48657 R4 2.05542 -0.00010 -0.00005 -0.00024 -0.00029 2.05512 R5 2.05611 -0.00004 -0.00002 -0.00007 -0.00009 2.05602 R6 2.91598 0.00007 0.00014 0.00007 0.00021 2.91619 R7 2.85895 0.00014 0.00018 0.00009 0.00027 2.85922 R8 2.05595 -0.00014 -0.00002 -0.00040 -0.00042 2.05553 R9 2.04869 -0.00006 -0.00007 -0.00009 -0.00016 2.04854 R10 2.85709 0.00008 0.00035 -0.00029 0.00006 2.85715 R11 2.03559 -0.00002 0.00000 -0.00006 -0.00006 2.03553 R12 2.03172 -0.00006 0.00004 -0.00019 -0.00016 2.03156 R13 2.02813 -0.00001 -0.00005 0.00003 -0.00002 2.02811 R14 2.48757 -0.00010 0.00000 -0.00021 -0.00021 2.48736 R15 2.03486 0.00001 0.00000 0.00004 0.00003 2.03489 A1 2.02939 0.00004 -0.00002 0.00036 0.00035 2.02973 A2 2.14157 -0.00008 0.00011 -0.00068 -0.00056 2.14100 A3 2.11204 0.00004 -0.00007 0.00034 0.00027 2.11231 A4 1.85117 0.00005 0.00017 0.00006 0.00023 1.85140 A5 1.89489 -0.00015 -0.00054 0.00008 -0.00046 1.89443 A6 1.88299 -0.00004 0.00016 -0.00002 0.00014 1.88313 A7 1.89975 0.00002 0.00006 0.00039 0.00045 1.90020 A8 1.89744 -0.00021 -0.00079 -0.00042 -0.00121 1.89624 A9 2.02956 0.00030 0.00089 -0.00008 0.00081 2.03037 A10 1.87470 -0.00009 -0.00018 -0.00060 -0.00077 1.87393 A11 1.92328 0.00003 -0.00002 0.00052 0.00049 1.92377 A12 1.97765 0.00008 0.00022 -0.00004 0.00018 1.97783 A13 1.86927 0.00002 -0.00012 0.00032 0.00020 1.86948 A14 1.88742 0.00002 0.00051 -0.00043 0.00009 1.88751 A15 1.92722 -0.00006 -0.00041 0.00019 -0.00022 1.92700 A16 2.21880 0.00012 0.00034 -0.00007 0.00027 2.21907 A17 2.07399 0.00002 -0.00019 0.00060 0.00042 2.07441 A18 1.99032 -0.00014 -0.00018 -0.00055 -0.00073 1.98959 A19 2.02889 0.00011 0.00004 0.00063 0.00067 2.02956 A20 2.12766 0.00000 0.00008 -0.00004 0.00004 2.12770 A21 2.12664 -0.00011 -0.00013 -0.00059 -0.00072 2.12592 A22 2.18243 0.00010 0.00005 0.00037 0.00043 2.18286 A23 2.01206 0.00003 0.00005 0.00009 0.00015 2.01221 A24 2.08830 -0.00012 -0.00016 -0.00048 -0.00064 2.08767 D1 -0.03573 0.00002 0.00018 -0.00099 -0.00082 -0.03655 D2 3.11930 0.00010 0.00186 0.00101 0.00287 3.12217 D3 3.12789 -0.00016 -0.00184 -0.00256 -0.00441 3.12349 D4 -0.00026 -0.00007 -0.00016 -0.00056 -0.00072 -0.00098 D5 -0.84883 0.00003 -0.00202 0.00327 0.00125 -0.84758 D6 1.18173 0.00002 -0.00228 0.00360 0.00132 1.18305 D7 -2.93224 0.00003 -0.00268 0.00422 0.00155 -2.93069 D8 1.15885 0.00003 -0.00208 0.00359 0.00151 1.16037 D9 -3.09377 0.00001 -0.00234 0.00392 0.00158 -3.09219 D10 -0.92456 0.00002 -0.00273 0.00454 0.00181 -0.92275 D11 -2.97506 -0.00002 -0.00243 0.00329 0.00086 -2.97420 D12 -0.94450 -0.00003 -0.00269 0.00362 0.00093 -0.94357 D13 1.22471 -0.00002 -0.00309 0.00425 0.00116 1.22587 D14 -2.11252 0.00002 0.00158 -0.00195 -0.00037 -2.11290 D15 1.01617 -0.00006 -0.00003 -0.00386 -0.00390 1.01228 D16 2.17045 0.00008 0.00170 -0.00180 -0.00010 2.17034 D17 -0.98404 0.00000 0.00008 -0.00371 -0.00363 -0.98767 D18 0.01998 0.00001 0.00161 -0.00192 -0.00031 0.01967 D19 -3.13451 -0.00008 0.00000 -0.00383 -0.00383 -3.13834 D20 -2.42682 -0.00008 0.00049 0.00177 0.00226 -2.42456 D21 0.74489 -0.00001 0.00213 0.00263 0.00476 0.74965 D22 1.78027 -0.00002 0.00023 0.00283 0.00306 1.78332 D23 -1.33121 0.00005 0.00186 0.00369 0.00555 -1.32565 D24 -0.25975 -0.00002 0.00030 0.00258 0.00288 -0.25687 D25 2.91196 0.00005 0.00194 0.00344 0.00538 2.91734 D26 0.03162 -0.00003 0.00028 -0.00061 -0.00032 0.03130 D27 -3.14131 -0.00010 -0.00141 -0.00149 -0.00290 3.13897 D28 -3.11101 0.00008 0.00245 -0.00123 0.00122 -3.10979 D29 -0.00076 0.00001 0.00076 -0.00211 -0.00136 -0.00212 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010797 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-1.919371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.566194 0.145659 0.039366 2 1 0 -6.446359 -0.448240 0.922264 3 1 0 -7.544933 0.149542 -0.402033 4 6 0 -4.156838 0.932584 0.012621 5 1 0 -3.945926 1.984508 0.190613 6 1 0 -3.476481 0.618117 -0.776028 7 6 0 -3.830920 0.142465 1.297494 8 1 0 -2.843227 0.454985 1.629117 9 1 0 -4.529011 0.402981 2.084856 10 6 0 -5.575946 0.823301 -0.500666 11 1 0 -5.761052 1.386485 -1.400010 12 6 0 -4.302375 -2.242953 1.924266 13 1 0 -4.801971 -1.953243 2.831030 14 1 0 -4.230302 -3.297323 1.737366 15 6 0 -3.805819 -1.354856 1.089258 16 1 0 -3.310349 -1.686363 0.192514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070787 0.000000 3 H 1.073674 1.821529 0.000000 4 C 2.534751 2.824187 3.502039 0.000000 5 H 3.204692 3.564512 4.083036 1.087525 0.000000 6 H 3.230234 3.583502 4.112388 1.087999 1.738332 7 C 3.010751 2.707444 4.084401 1.543181 2.152101 8 H 4.059985 3.781272 5.130780 2.136991 2.371641 9 H 2.898337 2.398421 3.917222 2.170978 2.535621 10 C 1.315836 2.097419 2.083408 1.513035 2.117365 11 H 2.063906 3.037897 2.389188 2.185190 2.486443 12 C 3.792519 2.970130 4.652943 3.709394 4.583017 13 H 3.912961 2.934695 4.732678 4.085048 4.817728 14 H 4.493743 3.700348 5.238767 4.568616 5.510994 15 C 3.312626 2.796836 4.297456 2.552399 3.461004 16 H 3.739022 3.449644 4.653572 2.758222 3.725488 6 7 8 9 10 6 H 0.000000 7 C 2.156702 0.000000 8 H 2.492458 1.087741 0.000000 9 H 3.055938 1.084038 1.747075 0.000000 10 C 2.127364 2.596543 3.484162 2.820933 0.000000 11 H 2.489780 3.542531 4.307784 3.824852 1.077154 12 C 4.019877 2.511042 3.081412 2.660474 4.111472 13 H 4.623816 2.772483 3.328788 2.486579 4.405500 14 H 4.713392 3.490721 4.001938 3.728569 4.878431 15 C 2.735027 1.511939 2.119801 2.145743 3.225768 16 H 2.505255 2.199224 2.620573 3.071067 3.451354 11 12 13 14 15 11 H 0.000000 12 C 5.133359 0.000000 13 H 5.474972 1.075057 0.000000 14 H 5.841608 1.073230 1.824680 0.000000 15 C 4.187403 1.316254 2.093837 2.091270 0.000000 16 H 4.240810 2.071925 3.042684 2.414140 1.076818 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 1.442531 1.380975 0.160501 2 1 0 0.481287 1.608864 0.573612 3 1 0 2.118857 2.206921 0.045731 4 6 0 0.957120 -1.093885 -0.093295 5 1 0 1.511431 -1.803078 0.517029 6 1 0 0.871453 -1.546903 -1.078778 7 6 0 -0.455736 -0.930348 0.505455 8 1 0 -0.851170 -1.928208 0.681767 9 1 0 -0.399794 -0.434735 1.467940 10 6 0 1.786318 0.166255 -0.210568 11 1 0 2.763543 0.009598 -0.635714 12 6 0 -2.285110 0.706808 -0.022222 13 1 0 -2.361604 1.020714 1.003136 14 1 0 -2.960460 1.173251 -0.713710 15 6 0 -1.412492 -0.199492 -0.409110 16 1 0 -1.369336 -0.488306 -1.445576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6977104 2.3995822 1.8691766 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 220.9309866039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000116 0.000381 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160054 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051480 0.000005996 0.000025614 2 1 0.000014818 0.000012450 -0.000035390 3 1 0.000018972 -0.000026575 -0.000012147 4 6 0.000031448 -0.000050816 0.000008733 5 1 -0.000028994 -0.000004494 -0.000002585 6 1 0.000020910 -0.000006933 0.000008545 7 6 0.000059302 0.000005408 -0.000013363 8 1 0.000006210 -0.000003789 0.000008311 9 1 -0.000012659 0.000008925 -0.000021241 10 6 -0.000071690 0.000082757 0.000041301 11 1 0.000020779 -0.000015065 -0.000019296 12 6 -0.000050115 -0.000071362 0.000058481 13 1 -0.000006911 0.000004802 -0.000010417 14 1 0.000026556 0.000003952 -0.000000428 15 6 0.000048267 0.000060098 -0.000015607 16 1 -0.000025413 -0.000005353 -0.000020513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082757 RMS 0.000032186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083958 RMS 0.000022627 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.60D-06 DEPred=-1.92D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 2.0474D+00 4.3767D-02 Trust test= 8.34D-01 RLast= 1.46D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00153 0.00209 0.00574 0.01549 0.01733 Eigenvalues --- 0.02721 0.03001 0.03695 0.04452 0.04868 Eigenvalues --- 0.05012 0.05165 0.05522 0.09365 0.09964 Eigenvalues --- 0.12720 0.13986 0.15130 0.15713 0.15965 Eigenvalues --- 0.16048 0.16136 0.16407 0.20644 0.22361 Eigenvalues --- 0.22594 0.25575 0.27525 0.29741 0.30562 Eigenvalues --- 0.36872 0.37104 0.37206 0.37228 0.37230 Eigenvalues --- 0.37237 0.37246 0.37319 0.37611 0.37953 Eigenvalues --- 0.56495 0.61148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.08735110D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84733 0.17039 -0.05138 -0.01949 0.05316 Iteration 1 RMS(Cart)= 0.00131266 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02349 -0.00003 -0.00005 -0.00002 -0.00008 2.02342 R2 2.02895 -0.00001 0.00000 -0.00004 -0.00004 2.02891 R3 2.48657 0.00001 -0.00004 0.00007 0.00003 2.48660 R4 2.05512 -0.00001 -0.00004 0.00001 -0.00003 2.05509 R5 2.05602 0.00001 0.00000 0.00003 0.00003 2.05605 R6 2.91619 0.00000 -0.00005 0.00000 -0.00005 2.91614 R7 2.85922 0.00006 0.00005 0.00013 0.00018 2.85940 R8 2.05553 0.00001 -0.00001 0.00000 0.00000 2.05553 R9 2.04854 -0.00001 -0.00002 0.00002 0.00000 2.04853 R10 2.85715 0.00001 0.00000 0.00008 0.00008 2.85723 R11 2.03553 0.00000 -0.00001 0.00002 0.00001 2.03554 R12 2.03156 0.00000 0.00000 -0.00002 -0.00002 2.03154 R13 2.02811 0.00000 -0.00001 0.00001 0.00000 2.02811 R14 2.48736 0.00008 0.00009 0.00003 0.00012 2.48748 R15 2.03489 0.00001 -0.00001 0.00002 0.00001 2.03490 A1 2.02973 0.00001 0.00005 0.00003 0.00008 2.02981 A2 2.14100 -0.00002 -0.00009 -0.00009 -0.00018 2.14082 A3 2.11231 0.00001 0.00003 0.00007 0.00010 2.11241 A4 1.85140 0.00002 0.00004 0.00002 0.00006 1.85145 A5 1.89443 -0.00001 -0.00008 0.00002 -0.00006 1.89437 A6 1.88313 -0.00005 -0.00008 -0.00018 -0.00026 1.88288 A7 1.90020 -0.00004 -0.00006 -0.00003 -0.00009 1.90011 A8 1.89624 0.00000 0.00013 -0.00009 0.00003 1.89627 A9 2.03037 0.00008 0.00005 0.00025 0.00030 2.03066 A10 1.87393 0.00000 0.00014 -0.00009 0.00005 1.87398 A11 1.92377 -0.00003 -0.00018 -0.00008 -0.00026 1.92352 A12 1.97783 0.00003 0.00011 0.00005 0.00016 1.97799 A13 1.86948 0.00001 0.00005 0.00003 0.00008 1.86956 A14 1.88751 -0.00001 0.00000 0.00001 0.00000 1.88752 A15 1.92700 0.00000 -0.00011 0.00008 -0.00004 1.92697 A16 2.21907 0.00003 -0.00006 0.00014 0.00008 2.21915 A17 2.07441 0.00000 0.00001 0.00011 0.00012 2.07453 A18 1.98959 -0.00003 0.00006 -0.00024 -0.00018 1.98941 A19 2.02956 0.00001 0.00000 0.00011 0.00011 2.02968 A20 2.12770 0.00000 0.00003 -0.00003 0.00000 2.12770 A21 2.12592 -0.00001 -0.00003 -0.00008 -0.00012 2.12580 A22 2.18286 0.00002 -0.00015 0.00019 0.00004 2.18290 A23 2.01221 -0.00001 0.00008 -0.00001 0.00007 2.01228 A24 2.08767 -0.00001 0.00006 -0.00017 -0.00010 2.08756 D1 -0.03655 0.00000 0.00037 0.00020 0.00056 -0.03598 D2 3.12217 -0.00003 -0.00049 -0.00009 -0.00058 3.12159 D3 3.12349 0.00004 0.00116 -0.00011 0.00105 3.12454 D4 -0.00098 0.00001 0.00030 -0.00040 -0.00009 -0.00108 D5 -0.84758 0.00000 0.00017 -0.00058 -0.00040 -0.84798 D6 1.18305 0.00000 0.00022 -0.00063 -0.00041 1.18264 D7 -2.93069 0.00000 0.00002 -0.00055 -0.00054 -2.93123 D8 1.16037 -0.00001 0.00015 -0.00056 -0.00041 1.15995 D9 -3.09219 -0.00001 0.00019 -0.00061 -0.00042 -3.09261 D10 -0.92275 -0.00001 -0.00001 -0.00054 -0.00055 -0.92330 D11 -2.97420 0.00002 0.00031 -0.00053 -0.00022 -2.97442 D12 -0.94357 0.00001 0.00035 -0.00058 -0.00023 -0.94380 D13 1.22587 0.00001 0.00015 -0.00051 -0.00036 1.22551 D14 -2.11290 -0.00002 -0.00121 0.00083 -0.00039 -2.11328 D15 1.01228 0.00001 -0.00039 0.00110 0.00071 1.01299 D16 2.17034 -0.00001 -0.00128 0.00095 -0.00034 2.17001 D17 -0.98767 0.00002 -0.00046 0.00123 0.00076 -0.98690 D18 0.01967 -0.00001 -0.00134 0.00089 -0.00046 0.01921 D19 -3.13834 0.00001 -0.00052 0.00116 0.00064 -3.13770 D20 -2.42456 0.00000 -0.00185 -0.00005 -0.00191 -2.42646 D21 0.74965 0.00000 -0.00174 -0.00050 -0.00224 0.74741 D22 1.78332 0.00000 -0.00209 0.00002 -0.00207 1.78125 D23 -1.32565 -0.00001 -0.00198 -0.00042 -0.00241 -1.32806 D24 -0.25687 -0.00001 -0.00209 -0.00006 -0.00216 -0.25903 D25 2.91734 -0.00001 -0.00199 -0.00051 -0.00249 2.91485 D26 0.03130 0.00001 0.00010 0.00013 0.00023 0.03152 D27 3.13897 0.00001 -0.00001 0.00059 0.00058 3.13955 D28 -3.10979 0.00002 0.00050 -0.00001 0.00048 -3.10931 D29 -0.00212 0.00002 0.00039 0.00045 0.00084 -0.00128 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005513 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-1.528744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.566540 0.146042 0.038510 2 1 0 -6.446933 -0.448113 0.921218 3 1 0 -7.544952 0.149589 -0.403566 4 6 0 -4.156936 0.932731 0.012904 5 1 0 -3.946079 1.984581 0.191298 6 1 0 -3.476454 0.618494 -0.775748 7 6 0 -3.831057 0.142235 1.297524 8 1 0 -2.843236 0.454369 1.629121 9 1 0 -4.529088 0.402945 2.084875 10 6 0 -5.576056 0.823986 -0.500744 11 1 0 -5.760483 1.387102 -1.400277 12 6 0 -4.301430 -2.243272 1.925242 13 1 0 -4.799282 -1.953572 2.832954 14 1 0 -4.229381 -3.297625 1.738245 15 6 0 -3.806531 -1.355124 1.089203 16 1 0 -3.313266 -1.686721 0.191270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 H 1.073654 1.821523 0.000000 4 C 2.534902 2.824155 3.502201 0.000000 5 H 3.204745 3.564415 4.083252 1.087509 0.000000 6 H 3.230304 3.583447 4.112307 1.088013 1.738367 7 C 3.011311 2.707937 4.084945 1.543155 2.152023 8 H 4.060554 3.781829 5.131358 2.137006 2.371739 9 H 2.899107 2.399276 3.918158 2.170768 2.535174 10 C 1.315851 2.097293 2.083460 1.513130 2.117246 11 H 2.063993 3.037856 2.389394 2.185154 2.486393 12 C 3.794641 2.972179 4.655058 3.710109 4.583403 13 H 3.916694 2.938689 4.736776 4.086078 4.818231 14 H 4.495581 3.701998 5.240577 4.569241 5.511353 15 C 3.312869 2.796893 4.297477 2.552544 3.461118 16 H 3.737131 3.447730 4.651132 2.757738 3.725441 6 7 8 9 10 6 H 0.000000 7 C 2.156624 0.000000 8 H 2.492247 1.087738 0.000000 9 H 3.055760 1.084038 1.747127 0.000000 10 C 2.127483 2.596839 3.484429 2.821143 0.000000 11 H 2.489494 3.542669 4.307850 3.825073 1.077159 12 C 4.020652 2.511160 3.080792 2.660785 4.113169 13 H 4.624730 2.772618 3.327688 2.487126 4.408146 14 H 4.714133 3.490779 4.001345 3.728833 4.879989 15 C 2.735354 1.511980 2.119838 2.145753 3.226092 16 H 2.505149 2.199315 2.621566 3.070939 3.450037 11 12 13 14 15 11 H 0.000000 12 C 5.134932 0.000000 13 H 5.477613 1.075046 0.000000 14 H 5.843052 1.073228 1.824734 0.000000 15 C 4.187510 1.316318 2.093887 2.091260 0.000000 16 H 4.239136 2.071926 3.042688 2.414003 1.076825 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 1.443447 1.380896 0.160646 2 1 0 0.482187 1.609018 0.573490 3 1 0 2.119824 2.206711 0.045424 4 6 0 0.957030 -1.093908 -0.093271 5 1 0 1.510976 -1.803237 0.517196 6 1 0 0.871570 -1.546815 -1.078839 7 6 0 -0.456002 -0.930279 0.504973 8 1 0 -0.851828 -1.928092 0.680657 9 1 0 -0.400037 -0.435143 1.467701 10 6 0 1.786895 0.165953 -0.210053 11 1 0 2.763923 0.008828 -0.635494 12 6 0 -2.286284 0.706297 -0.021917 13 1 0 -2.364184 1.018399 1.003874 14 1 0 -2.961447 1.173017 -0.713399 15 6 0 -1.412333 -0.198554 -0.409408 16 1 0 -1.367502 -0.485118 -1.446433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996753 2.3980711 1.8684161 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 220.9153847298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 0.000050 0.000037 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160191 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000009644 0.000015202 0.000001442 2 1 0.000006667 -0.000008411 0.000005545 3 1 0.000002649 -0.000000285 -0.000002612 4 6 0.000008413 -0.000014345 -0.000002585 5 1 0.000002595 0.000005080 -0.000000025 6 1 -0.000002965 0.000003148 0.000000100 7 6 -0.000014276 -0.000004619 -0.000006976 8 1 0.000001687 0.000000537 0.000004278 9 1 0.000001506 -0.000001571 0.000005336 10 6 -0.000009520 -0.000019541 -0.000002824 11 1 -0.000000027 0.000005986 0.000003367 12 6 0.000000523 -0.000001725 0.000008368 13 1 0.000000546 0.000001288 0.000001499 14 1 -0.000001793 0.000003032 -0.000003902 15 6 -0.000012906 0.000014740 -0.000011674 16 1 0.000007256 0.000001484 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019541 RMS 0.000007008 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 0.000034918 RMS 0.000008000 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -1.36D-07 DEPred=-1.53D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 6.05D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00160 0.00213 0.00583 0.01561 0.01800 Eigenvalues --- 0.02722 0.03080 0.03689 0.04453 0.04578 Eigenvalues --- 0.04994 0.05149 0.05522 0.09429 0.09962 Eigenvalues --- 0.12703 0.13815 0.14946 0.15741 0.15970 Eigenvalues --- 0.16052 0.16142 0.16395 0.20704 0.22455 Eigenvalues --- 0.22688 0.26617 0.27527 0.29668 0.33882 Eigenvalues --- 0.37043 0.37094 0.37209 0.37228 0.37231 Eigenvalues --- 0.37240 0.37248 0.37397 0.37626 0.38634 Eigenvalues --- 0.56941 0.60863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.20582158D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71277 0.26420 0.03146 -0.03277 0.02434 Iteration 1 RMS(Cart)= 0.00043123 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00001 0.00001 0.00000 0.00002 2.02343 R2 2.02891 0.00000 0.00001 -0.00001 0.00000 2.02891 R3 2.48660 -0.00002 -0.00001 0.00000 -0.00001 2.48659 R4 2.05509 0.00001 -0.00001 0.00001 0.00001 2.05510 R5 2.05605 0.00000 -0.00001 0.00001 0.00000 2.05604 R6 2.91614 -0.00001 0.00000 -0.00002 -0.00003 2.91612 R7 2.85940 -0.00001 -0.00004 0.00004 0.00000 2.85940 R8 2.05553 0.00000 -0.00001 0.00002 0.00001 2.05554 R9 2.04853 0.00000 -0.00001 0.00001 0.00000 2.04854 R10 2.85723 -0.00002 -0.00002 -0.00001 -0.00003 2.85720 R11 2.03554 0.00000 -0.00001 0.00001 0.00000 2.03554 R12 2.03154 0.00000 0.00000 0.00000 0.00000 2.03155 R13 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 R14 2.48748 0.00000 -0.00001 0.00003 0.00002 2.48750 R15 2.03490 0.00000 -0.00001 0.00001 0.00000 2.03491 A1 2.02981 0.00000 0.00001 0.00003 0.00003 2.02985 A2 2.14082 0.00000 0.00000 -0.00003 -0.00002 2.14080 A3 2.11241 0.00000 -0.00001 0.00000 -0.00001 2.11240 A4 1.85145 -0.00001 0.00000 0.00000 0.00000 1.85145 A5 1.89437 0.00001 0.00000 0.00000 0.00000 1.89437 A6 1.88288 0.00001 0.00005 -0.00004 0.00001 1.88288 A7 1.90011 0.00002 0.00003 0.00004 0.00007 1.90017 A8 1.89627 0.00001 0.00002 0.00003 0.00004 1.89632 A9 2.03066 -0.00003 -0.00008 -0.00002 -0.00010 2.03056 A10 1.87398 0.00001 0.00000 0.00004 0.00004 1.87402 A11 1.92352 0.00001 0.00004 -0.00003 0.00001 1.92353 A12 1.97799 -0.00002 0.00001 -0.00005 -0.00004 1.97795 A13 1.86956 0.00000 0.00000 -0.00001 -0.00002 1.86954 A14 1.88752 0.00001 -0.00003 0.00004 0.00001 1.88753 A15 1.92697 0.00000 -0.00002 0.00001 0.00000 1.92697 A16 2.21915 -0.00002 -0.00005 -0.00002 -0.00007 2.21908 A17 2.07453 0.00001 -0.00001 0.00005 0.00004 2.07457 A18 1.98941 0.00001 0.00006 -0.00003 0.00003 1.98943 A19 2.02968 0.00000 -0.00001 0.00003 0.00002 2.02970 A20 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A21 2.12580 0.00000 0.00001 -0.00003 -0.00002 2.12579 A22 2.18290 0.00000 -0.00005 0.00004 -0.00001 2.18289 A23 2.01228 0.00000 0.00002 -0.00002 0.00000 2.01228 A24 2.08756 0.00001 0.00003 -0.00002 0.00001 2.08757 D1 -0.03598 -0.00001 -0.00009 -0.00004 -0.00013 -0.03611 D2 3.12159 0.00000 -0.00005 0.00001 -0.00003 3.12156 D3 3.12454 0.00000 0.00002 0.00000 0.00002 3.12456 D4 -0.00108 0.00000 0.00006 0.00005 0.00012 -0.00096 D5 -0.84798 0.00000 0.00021 -0.00004 0.00016 -0.84782 D6 1.18264 0.00000 0.00022 -0.00005 0.00017 1.18282 D7 -2.93123 -0.00001 0.00024 -0.00009 0.00015 -2.93108 D8 1.15995 0.00000 0.00022 -0.00002 0.00019 1.16015 D9 -3.09261 0.00000 0.00023 -0.00003 0.00020 -3.09241 D10 -0.92330 0.00000 0.00025 -0.00007 0.00018 -0.92312 D11 -2.97442 0.00000 0.00020 0.00003 0.00023 -2.97419 D12 -0.94380 0.00000 0.00022 0.00002 0.00024 -0.94356 D13 1.22551 0.00000 0.00024 -0.00002 0.00022 1.22573 D14 -2.11328 0.00000 -0.00053 -0.00028 -0.00081 -2.11409 D15 1.01299 0.00000 -0.00057 -0.00033 -0.00090 1.01209 D16 2.17001 0.00000 -0.00056 -0.00027 -0.00083 2.16918 D17 -0.98690 -0.00001 -0.00060 -0.00032 -0.00092 -0.98782 D18 0.01921 0.00000 -0.00055 -0.00033 -0.00088 0.01833 D19 -3.13770 -0.00001 -0.00059 -0.00037 -0.00097 -3.13867 D20 -2.42646 0.00000 -0.00013 0.00008 -0.00005 -2.42652 D21 0.74741 0.00000 -0.00007 0.00015 0.00008 0.74749 D22 1.78125 0.00000 -0.00012 0.00003 -0.00009 1.78117 D23 -1.32806 0.00000 -0.00006 0.00011 0.00005 -1.32801 D24 -0.25903 0.00000 -0.00009 0.00002 -0.00007 -0.25910 D25 2.91485 0.00000 -0.00003 0.00009 0.00006 2.91491 D26 0.03152 0.00000 -0.00005 0.00012 0.00007 0.03160 D27 3.13955 0.00000 -0.00011 0.00004 -0.00007 3.13948 D28 -3.10931 0.00000 -0.00015 0.00019 0.00003 -3.10927 D29 -0.00128 0.00000 -0.00021 0.00011 -0.00011 -0.00139 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001834 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.461804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.566313 0.145719 0.038457 2 1 0 -6.446327 -0.449083 0.920688 3 1 0 -7.544835 0.149405 -0.403368 4 6 0 -4.156857 0.932707 0.012792 5 1 0 -3.945790 1.984539 0.191065 6 1 0 -3.476520 0.618279 -0.775905 7 6 0 -3.831082 0.142296 1.297474 8 1 0 -2.843257 0.454375 1.629125 9 1 0 -4.529133 0.403087 2.084782 10 6 0 -5.576076 0.824156 -0.500621 11 1 0 -5.760811 1.387917 -1.399686 12 6 0 -4.301616 -2.243131 1.925312 13 1 0 -4.799485 -1.953343 2.832989 14 1 0 -4.229613 -3.297493 1.738366 15 6 0 -3.806664 -1.355056 1.089213 16 1 0 -3.313324 -1.686726 0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070756 0.000000 3 H 1.073652 1.821546 0.000000 4 C 2.534854 2.824056 3.502163 0.000000 5 H 3.204947 3.564766 4.083404 1.087512 0.000000 6 H 3.230065 3.582939 4.112155 1.088011 1.738365 7 C 3.011083 2.707620 4.084712 1.543142 2.152013 8 H 4.060374 3.781566 5.131167 2.137026 2.371708 9 H 2.898928 2.399363 3.917870 2.170767 2.535241 10 C 1.315846 2.097282 2.083449 1.513129 2.117251 11 H 2.064012 3.037867 2.389415 2.185172 2.486111 12 C 3.794164 2.971139 4.654616 3.710072 4.583385 13 H 3.916268 2.937990 4.736296 4.086045 4.818244 14 H 4.495060 3.700791 5.240117 4.569189 5.511312 15 C 3.312412 2.795892 4.297106 2.552484 3.461058 16 H 3.736732 3.446652 4.650887 2.757691 3.725346 6 7 8 9 10 6 H 0.000000 7 C 2.156659 0.000000 8 H 2.492400 1.087743 0.000000 9 H 3.055787 1.084039 1.747121 0.000000 10 C 2.127511 2.596745 3.484374 2.820939 0.000000 11 H 2.489865 3.542612 4.307821 3.824714 1.077159 12 C 4.020575 2.511144 3.080759 2.660763 4.113107 13 H 4.624673 2.772601 3.327646 2.487100 4.408010 14 H 4.714020 3.490754 4.001304 3.728808 4.879960 15 C 2.735272 1.511963 2.119835 2.145737 3.226043 16 H 2.505046 2.199300 2.621544 3.070931 3.450129 11 12 13 14 15 11 H 0.000000 12 C 5.135111 0.000000 13 H 5.477564 1.075048 0.000000 14 H 5.843372 1.073226 1.824744 0.000000 15 C 4.187745 1.316327 2.093895 2.091255 0.000000 16 H 4.239693 2.071943 3.042703 2.414007 1.076827 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 1.442964 1.381030 0.160492 2 1 0 0.481299 1.609007 0.572494 3 1 0 2.119255 2.206964 0.045636 4 6 0 0.957165 -1.093848 -0.093407 5 1 0 1.511134 -1.803310 0.516892 6 1 0 0.871753 -1.546507 -1.079090 7 6 0 -0.455839 -0.930365 0.504907 8 1 0 -0.851622 -1.928208 0.680553 9 1 0 -0.399882 -0.435285 1.467666 10 6 0 1.786934 0.166112 -0.209789 11 1 0 2.764331 0.009076 -0.634413 12 6 0 -2.286236 0.706112 -0.021811 13 1 0 -2.364127 1.018134 1.004007 14 1 0 -2.961441 1.172825 -0.713252 15 6 0 -1.412202 -0.198628 -0.409402 16 1 0 -1.367416 -0.485171 -1.446438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998251 2.3983781 1.8685501 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 220.9201230620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000008 -0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160202 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000003624 0.000000547 -0.000000689 2 1 -0.000000269 0.000001693 -0.000001558 3 1 -0.000000471 0.000000920 -0.000000541 4 6 -0.000000131 0.000001391 0.000004004 5 1 0.000000069 0.000002012 -0.000001183 6 1 -0.000000687 -0.000000191 0.000000335 7 6 -0.000003634 -0.000004017 -0.000006926 8 1 0.000000817 -0.000002504 0.000000336 9 1 -0.000000069 0.000001053 0.000000898 10 6 -0.000004292 -0.000003331 0.000000977 11 1 0.000000482 -0.000000230 0.000000379 12 6 0.000002618 0.000003214 -0.000003440 13 1 0.000001357 0.000000490 0.000000885 14 1 -0.000001837 0.000000433 -0.000001526 15 6 0.000001312 -0.000001889 0.000007806 16 1 0.000001110 0.000000411 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007806 RMS 0.000002360 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 0.000006189 RMS 0.000001744 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= -1.16D-08 DEPred=-1.46D-08 R= 7.90D-01 Trust test= 7.90D-01 RLast= 2.27D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00180 0.00212 0.00585 0.01558 0.01824 Eigenvalues --- 0.02758 0.03052 0.03718 0.04397 0.04799 Eigenvalues --- 0.04983 0.05173 0.05522 0.09382 0.09934 Eigenvalues --- 0.12748 0.13789 0.14622 0.15727 0.15955 Eigenvalues --- 0.16040 0.16130 0.16408 0.20821 0.22550 Eigenvalues --- 0.22781 0.27012 0.27570 0.29266 0.34509 Eigenvalues --- 0.37023 0.37139 0.37215 0.37220 0.37228 Eigenvalues --- 0.37231 0.37324 0.37363 0.37671 0.39813 Eigenvalues --- 0.56502 0.61430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.20625899D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86324 0.11382 0.02190 0.00010 0.00094 Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48659 0.00000 0.00000 -0.00001 -0.00001 2.48658 R4 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R5 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R6 2.91612 0.00000 0.00000 -0.00001 0.00000 2.91611 R7 2.85940 0.00000 0.00000 0.00001 0.00000 2.85940 R8 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R9 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.85720 0.00000 0.00000 -0.00002 -0.00001 2.85718 R11 2.03554 0.00000 0.00000 0.00000 0.00000 2.03553 R12 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R13 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R14 2.48750 -0.00001 0.00000 0.00000 -0.00001 2.48749 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02985 0.00000 -0.00001 0.00001 0.00000 2.02985 A2 2.14080 0.00000 0.00001 -0.00001 0.00000 2.14080 A3 2.11240 0.00000 0.00000 0.00000 0.00000 2.11239 A4 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A5 1.89437 0.00000 0.00000 0.00001 0.00001 1.89439 A6 1.88288 0.00000 0.00001 -0.00001 0.00000 1.88288 A7 1.90017 0.00000 -0.00001 0.00000 -0.00001 1.90016 A8 1.89632 0.00000 0.00000 -0.00001 -0.00001 1.89630 A9 2.03056 0.00000 0.00001 0.00001 0.00001 2.03058 A10 1.87402 0.00000 -0.00001 0.00001 0.00000 1.87402 A11 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A12 1.97795 0.00001 0.00000 0.00001 0.00002 1.97797 A13 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A14 1.88753 0.00000 0.00000 -0.00002 -0.00003 1.88750 A15 1.92697 0.00000 0.00000 0.00000 0.00001 1.92697 A16 2.21908 0.00000 0.00001 0.00000 0.00001 2.21909 A17 2.07457 0.00000 -0.00001 0.00001 0.00000 2.07457 A18 1.98943 0.00000 0.00000 -0.00001 -0.00001 1.98943 A19 2.02970 0.00000 -0.00001 0.00001 0.00000 2.02970 A20 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A21 2.12579 0.00000 0.00001 -0.00001 0.00000 2.12578 A22 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A23 2.01228 0.00000 0.00000 0.00000 0.00000 2.01227 A24 2.08757 0.00000 0.00000 0.00000 0.00000 2.08758 D1 -0.03611 0.00000 0.00001 -0.00001 0.00000 -0.03611 D2 3.12156 0.00000 0.00002 0.00000 0.00002 3.12157 D3 3.12456 0.00000 -0.00003 0.00002 -0.00001 3.12455 D4 -0.00096 0.00000 -0.00001 0.00002 0.00001 -0.00095 D5 -0.84782 0.00000 -0.00002 -0.00002 -0.00004 -0.84786 D6 1.18282 0.00000 -0.00002 -0.00002 -0.00004 1.18277 D7 -2.93108 0.00000 -0.00001 -0.00001 -0.00002 -2.93110 D8 1.16015 0.00000 -0.00002 -0.00002 -0.00004 1.16010 D9 -3.09241 0.00000 -0.00003 -0.00002 -0.00005 -3.09245 D10 -0.92312 0.00000 -0.00002 -0.00001 -0.00002 -0.92314 D11 -2.97419 0.00000 -0.00003 -0.00003 -0.00006 -2.97426 D12 -0.94356 0.00000 -0.00003 -0.00003 -0.00006 -0.94362 D13 1.22573 0.00000 -0.00003 -0.00001 -0.00004 1.22569 D14 -2.11409 0.00000 0.00011 -0.00004 0.00008 -2.11401 D15 1.01209 0.00000 0.00010 -0.00004 0.00006 1.01215 D16 2.16918 0.00000 0.00012 -0.00003 0.00009 2.16927 D17 -0.98782 0.00000 0.00010 -0.00003 0.00007 -0.98775 D18 0.01833 0.00000 0.00013 -0.00002 0.00010 0.01844 D19 -3.13867 0.00000 0.00011 -0.00003 0.00009 -3.13858 D20 -2.42652 0.00000 0.00002 -0.00002 0.00000 -2.42652 D21 0.74749 0.00000 0.00001 -0.00003 -0.00002 0.74747 D22 1.78117 0.00000 0.00003 -0.00002 0.00000 1.78117 D23 -1.32801 0.00000 0.00002 -0.00003 -0.00002 -1.32803 D24 -0.25910 0.00000 0.00003 -0.00001 0.00002 -0.25908 D25 2.91491 0.00000 0.00002 -0.00002 0.00000 2.91491 D26 0.03160 0.00000 -0.00001 -0.00005 -0.00006 0.03153 D27 3.13948 0.00000 0.00000 -0.00004 -0.00004 3.13944 D28 -3.10927 0.00000 -0.00001 -0.00006 -0.00007 -3.10934 D29 -0.00139 0.00000 0.00000 -0.00005 -0.00005 -0.00144 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-6.293185D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(4,6) 1.088 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5431 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(7,9) 1.084 -DE/DX = 0.0 ! ! R10 R(7,15) 1.512 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0772 -DE/DX = 0.0 ! ! R12 R(12,13) 1.075 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0732 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3163 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3016 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.6585 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.0314 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.0802 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.5395 -DE/DX = 0.0 ! ! A6 A(5,4,10) 107.8812 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.8718 -DE/DX = 0.0 ! ! A8 A(6,4,10) 108.6509 -DE/DX = 0.0 ! ! A9 A(7,4,10) 116.3427 -DE/DX = 0.0 ! ! A10 A(4,7,8) 107.3732 -DE/DX = 0.0 ! ! A11 A(4,7,9) 110.2101 -DE/DX = 0.0 ! ! A12 A(4,7,15) 113.3281 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.117 -DE/DX = 0.0 ! ! A14 A(8,7,15) 108.1474 -DE/DX = 0.0 ! ! A15 A(9,7,15) 110.407 -DE/DX = 0.0 ! ! A16 A(1,10,4) 127.1442 -DE/DX = 0.0 ! ! A17 A(1,10,11) 118.8639 -DE/DX = 0.0 ! ! A18 A(4,10,11) 113.9862 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.293 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.9084 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.7986 -DE/DX = 0.0 ! ! A22 A(7,15,12) 125.0701 -DE/DX = 0.0 ! ! A23 A(7,15,16) 115.2951 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6091 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -2.069 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 178.852 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.0239 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) -0.0551 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -48.5764 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 67.7703 -DE/DX = 0.0 ! ! D7 D(5,4,7,15) -167.9386 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 66.4715 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.1818 -DE/DX = 0.0 ! ! D10 D(6,4,7,15) -52.8907 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) -170.4087 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -54.062 -DE/DX = 0.0 ! ! D13 D(10,4,7,15) 70.229 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -121.1284 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) 57.9887 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 124.285 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -56.5979 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 1.0504 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) -179.8324 -DE/DX = 0.0 ! ! D20 D(4,7,15,12) -139.0292 -DE/DX = 0.0 ! ! D21 D(4,7,15,16) 42.828 -DE/DX = 0.0 ! ! D22 D(8,7,15,12) 102.0534 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) -76.0894 -DE/DX = 0.0 ! ! D24 D(9,7,15,12) -14.8452 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) 167.012 -DE/DX = 0.0 ! ! D26 D(13,12,15,7) 1.8103 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) 179.8789 -DE/DX = 0.0 ! ! D28 D(14,12,15,7) -178.1482 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) -0.0795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.566313 0.145719 0.038457 2 1 0 -6.446327 -0.449083 0.920688 3 1 0 -7.544835 0.149405 -0.403368 4 6 0 -4.156857 0.932707 0.012792 5 1 0 -3.945790 1.984539 0.191065 6 1 0 -3.476520 0.618279 -0.775905 7 6 0 -3.831082 0.142296 1.297474 8 1 0 -2.843257 0.454375 1.629125 9 1 0 -4.529133 0.403087 2.084782 10 6 0 -5.576076 0.824156 -0.500621 11 1 0 -5.760811 1.387917 -1.399686 12 6 0 -4.301616 -2.243131 1.925312 13 1 0 -4.799485 -1.953343 2.832989 14 1 0 -4.229613 -3.297493 1.738366 15 6 0 -3.806664 -1.355056 1.089213 16 1 0 -3.313324 -1.686726 0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070756 0.000000 3 H 1.073652 1.821546 0.000000 4 C 2.534854 2.824056 3.502163 0.000000 5 H 3.204947 3.564766 4.083404 1.087512 0.000000 6 H 3.230065 3.582939 4.112155 1.088011 1.738365 7 C 3.011083 2.707620 4.084712 1.543142 2.152013 8 H 4.060374 3.781566 5.131167 2.137026 2.371708 9 H 2.898928 2.399363 3.917870 2.170767 2.535241 10 C 1.315846 2.097282 2.083449 1.513129 2.117251 11 H 2.064012 3.037867 2.389415 2.185172 2.486111 12 C 3.794164 2.971139 4.654616 3.710072 4.583385 13 H 3.916268 2.937990 4.736296 4.086045 4.818244 14 H 4.495060 3.700791 5.240117 4.569189 5.511312 15 C 3.312412 2.795892 4.297106 2.552484 3.461058 16 H 3.736732 3.446652 4.650887 2.757691 3.725346 6 7 8 9 10 6 H 0.000000 7 C 2.156659 0.000000 8 H 2.492400 1.087743 0.000000 9 H 3.055787 1.084039 1.747121 0.000000 10 C 2.127511 2.596745 3.484374 2.820939 0.000000 11 H 2.489865 3.542612 4.307821 3.824714 1.077159 12 C 4.020575 2.511144 3.080759 2.660763 4.113107 13 H 4.624673 2.772601 3.327646 2.487100 4.408010 14 H 4.714020 3.490754 4.001304 3.728808 4.879960 15 C 2.735272 1.511963 2.119835 2.145737 3.226043 16 H 2.505046 2.199300 2.621544 3.070931 3.450129 11 12 13 14 15 11 H 0.000000 12 C 5.135111 0.000000 13 H 5.477564 1.075048 0.000000 14 H 5.843372 1.073226 1.824744 0.000000 15 C 4.187745 1.316327 2.093895 2.091255 0.000000 16 H 4.239693 2.071943 3.042703 2.414007 1.076827 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 1.442964 1.381030 0.160492 2 1 0 0.481299 1.609007 0.572494 3 1 0 2.119255 2.206964 0.045636 4 6 0 0.957165 -1.093848 -0.093407 5 1 0 1.511134 -1.803310 0.516892 6 1 0 0.871753 -1.546507 -1.079090 7 6 0 -0.455839 -0.930365 0.504907 8 1 0 -0.851622 -1.928208 0.680553 9 1 0 -0.399882 -0.435285 1.467666 10 6 0 1.786934 0.166112 -0.209789 11 1 0 2.764331 0.009076 -0.634413 12 6 0 -2.286236 0.706112 -0.021811 13 1 0 -2.364127 1.018134 1.004007 14 1 0 -2.961441 1.172825 -0.713252 15 6 0 -1.412202 -0.198628 -0.409402 16 1 0 -1.367416 -0.485171 -1.446438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998251 2.3983781 1.8685501 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41215 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57861 1.63413 1.67196 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02162 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207967 0.394867 0.396975 -0.069261 0.000786 0.001095 2 H 0.394867 0.450778 -0.021076 -0.003630 0.000054 0.000062 3 H 0.396975 -0.021076 0.469746 0.002569 -0.000055 -0.000053 4 C -0.069261 -0.003630 0.002569 5.439361 0.388653 0.382863 5 H 0.000786 0.000054 -0.000055 0.388653 0.507678 -0.029126 6 H 0.001095 0.000062 -0.000053 0.382863 -0.029126 0.519202 7 C -0.002011 -0.001658 -0.000003 0.254143 -0.040387 -0.043153 8 H -0.000061 0.000124 0.000000 -0.046787 -0.002449 -0.000898 9 H 0.001617 0.000411 -0.000025 -0.039264 -0.001614 0.003138 10 C 0.547558 -0.048624 -0.052783 0.263886 -0.050228 -0.049250 11 H -0.045006 0.002184 -0.002799 -0.042547 -0.000554 -0.000600 12 C -0.001602 0.002510 0.000015 0.001827 -0.000045 0.000102 13 H -0.000025 0.000276 0.000000 0.000025 0.000000 0.000003 14 H 0.000009 0.000011 0.000000 -0.000067 0.000000 0.000000 15 C -0.003297 0.001550 0.000031 -0.084696 0.003671 -0.002435 16 H -0.000007 0.000087 0.000000 -0.000977 -0.000016 0.002456 7 8 9 10 11 12 1 C -0.002011 -0.000061 0.001617 0.547558 -0.045006 -0.001602 2 H -0.001658 0.000124 0.000411 -0.048624 0.002184 0.002510 3 H -0.000003 0.000000 -0.000025 -0.052783 -0.002799 0.000015 4 C 0.254143 -0.046787 -0.039264 0.263886 -0.042547 0.001827 5 H -0.040387 -0.002449 -0.001614 -0.050228 -0.000554 -0.000045 6 H -0.043153 -0.000898 0.003138 -0.049250 -0.000600 0.000102 7 C 5.445801 0.388919 0.390943 -0.071127 0.002197 -0.079095 8 H 0.388919 0.501111 -0.023217 0.003430 -0.000030 -0.000594 9 H 0.390943 -0.023217 0.491470 -0.001168 0.000004 0.001949 10 C -0.071127 0.003430 -0.001168 5.253996 0.404302 0.000093 11 H 0.002197 -0.000030 0.000004 0.404302 0.466373 0.000000 12 C -0.079095 -0.000594 0.001949 0.000093 0.000000 5.197731 13 H -0.001588 0.000127 0.002021 -0.000004 0.000000 0.400339 14 H 0.002574 -0.000070 0.000043 0.000000 0.000000 0.396762 15 C 0.264608 -0.050412 -0.049046 0.004362 -0.000058 0.546559 16 H -0.040461 0.000518 0.002112 0.000289 -0.000009 -0.039814 13 14 15 16 1 C -0.000025 0.000009 -0.003297 -0.000007 2 H 0.000276 0.000011 0.001550 0.000087 3 H 0.000000 0.000000 0.000031 0.000000 4 C 0.000025 -0.000067 -0.084696 -0.000977 5 H 0.000000 0.000000 0.003671 -0.000016 6 H 0.000003 0.000000 -0.002435 0.002456 7 C -0.001588 0.002574 0.264608 -0.040461 8 H 0.000127 -0.000070 -0.050412 0.000518 9 H 0.002021 0.000043 -0.049046 0.002112 10 C -0.000004 0.000000 0.004362 0.000289 11 H 0.000000 0.000000 -0.000058 -0.000009 12 C 0.400339 0.396762 0.546559 -0.039814 13 H 0.472050 -0.021719 -0.055822 0.002297 14 H -0.021719 0.465351 -0.050906 -0.002193 15 C -0.055822 -0.050906 5.271393 0.398271 16 H 0.002297 -0.002193 0.398271 0.456239 Mulliken charges: 1 1 C -0.429603 2 H 0.222074 3 H 0.207459 4 C -0.446098 5 H 0.223631 6 H 0.216592 7 C -0.469704 8 H 0.230290 9 H 0.220625 10 C -0.204732 11 H 0.216544 12 C -0.426735 13 H 0.202019 14 H 0.210202 15 C -0.193772 16 H 0.221208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000070 4 C -0.005875 7 C -0.018789 10 C 0.011812 12 C -0.014514 15 C 0.027435 Electronic spatial extent (au): = 702.2805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0983 YY= -37.8972 ZZ= -38.9862 XY= -1.4899 XZ= -0.7026 YZ= 0.9619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7634 ZZ= -0.3257 XY= -1.4899 XZ= -0.7026 YZ= 0.9619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2943 YYY= 0.1511 ZZZ= -0.6330 XYY= 1.6972 XXY= 5.1656 XXZ= -4.5765 XZZ= -4.3006 YZZ= -1.6719 YYZ= 1.5570 XYZ= -0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4504 YYYY= -260.9184 ZZZZ= -88.6426 XXXY= -16.2479 XXXZ= -5.1089 YYYX= 5.9773 YYYZ= 0.4068 ZZZX= -0.1249 ZZZY= 3.3083 XXYY= -137.9799 XXZZ= -116.5515 YYZZ= -60.3672 XXYZ= -2.5636 YYXZ= 0.1673 ZZXY= -5.1092 N-N= 2.209201230620D+02 E-N=-9.800693070989D+02 KE= 2.312718478844D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|RP2513|18-Jan-2016 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-6.566312754,0.1457189688,0.0384568318|H,-6.44 63274917,-0.4490831583,0.9206878544|H,-7.5448352601,0.1494054199,-0.40 33677528|C,-4.1568570738,0.9327066973,0.0127917078|H,-3.9457902683,1.9 845393018,0.1910652376|H,-3.4765196366,0.6182790901,-0.7759054149|C,-3 .8310823039,0.1422963678,1.2974743069|H,-2.8432567318,0.4543751412,1.6 291253062|H,-4.529133302,0.4030867928,2.0847822112|C,-5.5760761736,0.8 241555476,-0.5006209918|H,-5.7608106316,1.3879165093,-1.3996864726|C,- 4.3016155136,-2.2431306246,1.925312187|H,-4.7994849244,-1.9533434956,2 .8329886853|H,-4.229613232,-3.2974929909,1.7383656387|C,-3.8066640665, -1.3550556987,1.089212755|H,-3.3133240259,-1.6867264287,0.1913447001|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=6.043e-009|RMS F=2.360e-006|Dipole=0.1569027,0.1338262,-0.0442085|Quadrupole=-0.29661 44,0.0016558,0.2949586,0.8072082,-0.9565763,-0.7748978|PG=C01 [X(C6H10 )]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:47:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.566312754,0.1457189688,0.0384568318 H,0,-6.4463274917,-0.4490831583,0.9206878544 H,0,-7.5448352601,0.1494054199,-0.4033677528 C,0,-4.1568570738,0.9327066973,0.0127917078 H,0,-3.9457902683,1.9845393018,0.1910652376 H,0,-3.4765196366,0.6182790901,-0.7759054149 C,0,-3.8310823039,0.1422963678,1.2974743069 H,0,-2.8432567318,0.4543751412,1.6291253062 H,0,-4.529133302,0.4030867928,2.0847822112 C,0,-5.5760761736,0.8241555476,-0.5006209918 H,0,-5.7608106316,1.3879165093,-1.3996864726 C,0,-4.3016155136,-2.2431306246,1.925312187 H,0,-4.7994849244,-1.9533434956,2.8329886853 H,0,-4.229613232,-3.2974929909,1.7383656387 C,0,-3.8066640665,-1.3550556987,1.089212755 H,0,-3.3133240259,-1.6867264287,0.1913447001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0737 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3158 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.088 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.5431 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.5131 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(7,15) 1.512 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0772 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.075 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0732 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.3163 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.0768 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3016 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 122.6585 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.0314 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 106.0802 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 108.5395 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 107.8812 calculate D2E/DX2 analytically ! ! A7 A(6,4,7) 108.8718 calculate D2E/DX2 analytically ! ! A8 A(6,4,10) 108.6509 calculate D2E/DX2 analytically ! ! A9 A(7,4,10) 116.3427 calculate D2E/DX2 analytically ! ! A10 A(4,7,8) 107.3732 calculate D2E/DX2 analytically ! ! A11 A(4,7,9) 110.2101 calculate D2E/DX2 analytically ! ! A12 A(4,7,15) 113.3281 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.117 calculate D2E/DX2 analytically ! ! A14 A(8,7,15) 108.1474 calculate D2E/DX2 analytically ! ! A15 A(9,7,15) 110.407 calculate D2E/DX2 analytically ! ! A16 A(1,10,4) 127.1442 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 118.8639 calculate D2E/DX2 analytically ! ! A18 A(4,10,11) 113.9862 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 116.293 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 121.9084 calculate D2E/DX2 analytically ! ! A21 A(14,12,15) 121.7986 calculate D2E/DX2 analytically ! ! A22 A(7,15,12) 125.0701 calculate D2E/DX2 analytically ! ! A23 A(7,15,16) 115.2951 calculate D2E/DX2 analytically ! ! A24 A(12,15,16) 119.6091 calculate D2E/DX2 analytically ! ! D1 D(2,1,10,4) -2.069 calculate D2E/DX2 analytically ! ! D2 D(2,1,10,11) 178.852 calculate D2E/DX2 analytically ! ! D3 D(3,1,10,4) 179.0239 calculate D2E/DX2 analytically ! ! D4 D(3,1,10,11) -0.0551 calculate D2E/DX2 analytically ! ! D5 D(5,4,7,8) -48.5764 calculate D2E/DX2 analytically ! ! D6 D(5,4,7,9) 67.7703 calculate D2E/DX2 analytically ! ! D7 D(5,4,7,15) -167.9386 calculate D2E/DX2 analytically ! ! D8 D(6,4,7,8) 66.4715 calculate D2E/DX2 analytically ! ! D9 D(6,4,7,9) -177.1818 calculate D2E/DX2 analytically ! ! D10 D(6,4,7,15) -52.8907 calculate D2E/DX2 analytically ! ! D11 D(10,4,7,8) -170.4087 calculate D2E/DX2 analytically ! ! D12 D(10,4,7,9) -54.062 calculate D2E/DX2 analytically ! ! D13 D(10,4,7,15) 70.229 calculate D2E/DX2 analytically ! ! D14 D(5,4,10,1) -121.1284 calculate D2E/DX2 analytically ! ! D15 D(5,4,10,11) 57.9887 calculate D2E/DX2 analytically ! ! D16 D(6,4,10,1) 124.285 calculate D2E/DX2 analytically ! ! D17 D(6,4,10,11) -56.5979 calculate D2E/DX2 analytically ! ! D18 D(7,4,10,1) 1.0504 calculate D2E/DX2 analytically ! ! D19 D(7,4,10,11) -179.8324 calculate D2E/DX2 analytically ! ! D20 D(4,7,15,12) -139.0292 calculate D2E/DX2 analytically ! ! D21 D(4,7,15,16) 42.828 calculate D2E/DX2 analytically ! ! D22 D(8,7,15,12) 102.0534 calculate D2E/DX2 analytically ! ! D23 D(8,7,15,16) -76.0894 calculate D2E/DX2 analytically ! ! D24 D(9,7,15,12) -14.8452 calculate D2E/DX2 analytically ! ! D25 D(9,7,15,16) 167.012 calculate D2E/DX2 analytically ! ! D26 D(13,12,15,7) 1.8103 calculate D2E/DX2 analytically ! ! D27 D(13,12,15,16) 179.8789 calculate D2E/DX2 analytically ! ! D28 D(14,12,15,7) -178.1482 calculate D2E/DX2 analytically ! ! D29 D(14,12,15,16) -0.0795 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.566313 0.145719 0.038457 2 1 0 -6.446327 -0.449083 0.920688 3 1 0 -7.544835 0.149405 -0.403368 4 6 0 -4.156857 0.932707 0.012792 5 1 0 -3.945790 1.984539 0.191065 6 1 0 -3.476520 0.618279 -0.775905 7 6 0 -3.831082 0.142296 1.297474 8 1 0 -2.843257 0.454375 1.629125 9 1 0 -4.529133 0.403087 2.084782 10 6 0 -5.576076 0.824156 -0.500621 11 1 0 -5.760811 1.387917 -1.399686 12 6 0 -4.301616 -2.243131 1.925312 13 1 0 -4.799485 -1.953343 2.832989 14 1 0 -4.229613 -3.297493 1.738366 15 6 0 -3.806664 -1.355056 1.089213 16 1 0 -3.313324 -1.686726 0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070756 0.000000 3 H 1.073652 1.821546 0.000000 4 C 2.534854 2.824056 3.502163 0.000000 5 H 3.204947 3.564766 4.083404 1.087512 0.000000 6 H 3.230065 3.582939 4.112155 1.088011 1.738365 7 C 3.011083 2.707620 4.084712 1.543142 2.152013 8 H 4.060374 3.781566 5.131167 2.137026 2.371708 9 H 2.898928 2.399363 3.917870 2.170767 2.535241 10 C 1.315846 2.097282 2.083449 1.513129 2.117251 11 H 2.064012 3.037867 2.389415 2.185172 2.486111 12 C 3.794164 2.971139 4.654616 3.710072 4.583385 13 H 3.916268 2.937990 4.736296 4.086045 4.818244 14 H 4.495060 3.700791 5.240117 4.569189 5.511312 15 C 3.312412 2.795892 4.297106 2.552484 3.461058 16 H 3.736732 3.446652 4.650887 2.757691 3.725346 6 7 8 9 10 6 H 0.000000 7 C 2.156659 0.000000 8 H 2.492400 1.087743 0.000000 9 H 3.055787 1.084039 1.747121 0.000000 10 C 2.127511 2.596745 3.484374 2.820939 0.000000 11 H 2.489865 3.542612 4.307821 3.824714 1.077159 12 C 4.020575 2.511144 3.080759 2.660763 4.113107 13 H 4.624673 2.772601 3.327646 2.487100 4.408010 14 H 4.714020 3.490754 4.001304 3.728808 4.879960 15 C 2.735272 1.511963 2.119835 2.145737 3.226043 16 H 2.505046 2.199300 2.621544 3.070931 3.450129 11 12 13 14 15 11 H 0.000000 12 C 5.135111 0.000000 13 H 5.477564 1.075048 0.000000 14 H 5.843372 1.073226 1.824744 0.000000 15 C 4.187745 1.316327 2.093895 2.091255 0.000000 16 H 4.239693 2.071943 3.042703 2.414007 1.076827 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 1.442964 1.381030 0.160492 2 1 0 0.481299 1.609007 0.572494 3 1 0 2.119255 2.206964 0.045636 4 6 0 0.957165 -1.093848 -0.093407 5 1 0 1.511134 -1.803310 0.516892 6 1 0 0.871753 -1.546507 -1.079090 7 6 0 -0.455839 -0.930365 0.504907 8 1 0 -0.851622 -1.928208 0.680553 9 1 0 -0.399882 -0.435285 1.467666 10 6 0 1.786934 0.166112 -0.209789 11 1 0 2.764331 0.009076 -0.634413 12 6 0 -2.286236 0.706112 -0.021811 13 1 0 -2.364127 1.018134 1.004007 14 1 0 -2.961441 1.172825 -0.713252 15 6 0 -1.412202 -0.198628 -0.409402 16 1 0 -1.367416 -0.485171 -1.446438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998251 2.3983781 1.8685501 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 220.9201230620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction gauche (3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160202 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698932. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D+01 1.77D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 6.40D-01 1.61D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 7.63D-02 1.02D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 1.64D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.24D-04 5.36D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.52D-05 7.82D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.97D-07 1.05D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-09 1.28D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.47D-11 9.80D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.59D-13 2.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699300. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 8.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.17D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 289 with 51 vectors. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41215 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57861 1.63413 1.67196 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02162 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207967 0.394867 0.396975 -0.069261 0.000786 0.001095 2 H 0.394867 0.450778 -0.021076 -0.003630 0.000054 0.000062 3 H 0.396975 -0.021076 0.469746 0.002569 -0.000055 -0.000053 4 C -0.069261 -0.003630 0.002569 5.439361 0.388653 0.382863 5 H 0.000786 0.000054 -0.000055 0.388653 0.507678 -0.029126 6 H 0.001095 0.000062 -0.000053 0.382863 -0.029126 0.519202 7 C -0.002011 -0.001658 -0.000003 0.254143 -0.040387 -0.043153 8 H -0.000061 0.000124 0.000000 -0.046787 -0.002449 -0.000898 9 H 0.001617 0.000411 -0.000025 -0.039264 -0.001614 0.003138 10 C 0.547558 -0.048624 -0.052783 0.263886 -0.050228 -0.049250 11 H -0.045006 0.002184 -0.002799 -0.042547 -0.000554 -0.000600 12 C -0.001602 0.002510 0.000015 0.001827 -0.000045 0.000102 13 H -0.000025 0.000276 0.000000 0.000025 0.000000 0.000003 14 H 0.000009 0.000011 0.000000 -0.000067 0.000000 0.000000 15 C -0.003297 0.001550 0.000031 -0.084696 0.003671 -0.002435 16 H -0.000007 0.000087 0.000000 -0.000977 -0.000016 0.002456 7 8 9 10 11 12 1 C -0.002011 -0.000061 0.001617 0.547558 -0.045006 -0.001602 2 H -0.001658 0.000124 0.000411 -0.048624 0.002184 0.002510 3 H -0.000003 0.000000 -0.000025 -0.052783 -0.002799 0.000015 4 C 0.254143 -0.046787 -0.039264 0.263886 -0.042547 0.001827 5 H -0.040387 -0.002449 -0.001614 -0.050228 -0.000554 -0.000045 6 H -0.043153 -0.000898 0.003138 -0.049250 -0.000600 0.000102 7 C 5.445801 0.388919 0.390943 -0.071127 0.002197 -0.079095 8 H 0.388919 0.501111 -0.023217 0.003430 -0.000030 -0.000594 9 H 0.390943 -0.023217 0.491470 -0.001168 0.000004 0.001949 10 C -0.071127 0.003430 -0.001168 5.253996 0.404302 0.000093 11 H 0.002197 -0.000030 0.000004 0.404302 0.466373 0.000000 12 C -0.079095 -0.000594 0.001949 0.000093 0.000000 5.197731 13 H -0.001588 0.000127 0.002021 -0.000004 0.000000 0.400339 14 H 0.002574 -0.000070 0.000043 0.000000 0.000000 0.396762 15 C 0.264608 -0.050412 -0.049046 0.004362 -0.000058 0.546559 16 H -0.040461 0.000518 0.002112 0.000289 -0.000009 -0.039814 13 14 15 16 1 C -0.000025 0.000009 -0.003297 -0.000007 2 H 0.000276 0.000011 0.001550 0.000087 3 H 0.000000 0.000000 0.000031 0.000000 4 C 0.000025 -0.000067 -0.084696 -0.000977 5 H 0.000000 0.000000 0.003671 -0.000016 6 H 0.000003 0.000000 -0.002435 0.002456 7 C -0.001588 0.002574 0.264608 -0.040461 8 H 0.000127 -0.000070 -0.050412 0.000518 9 H 0.002021 0.000043 -0.049046 0.002112 10 C -0.000004 0.000000 0.004362 0.000289 11 H 0.000000 0.000000 -0.000058 -0.000009 12 C 0.400339 0.396762 0.546559 -0.039814 13 H 0.472050 -0.021719 -0.055822 0.002297 14 H -0.021719 0.465351 -0.050906 -0.002193 15 C -0.055822 -0.050906 5.271393 0.398271 16 H 0.002297 -0.002193 0.398271 0.456239 Mulliken charges: 1 1 C -0.429603 2 H 0.222074 3 H 0.207459 4 C -0.446098 5 H 0.223631 6 H 0.216592 7 C -0.469704 8 H 0.230290 9 H 0.220625 10 C -0.204732 11 H 0.216544 12 C -0.426735 13 H 0.202019 14 H 0.210202 15 C -0.193772 16 H 0.221208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000070 4 C -0.005875 7 C -0.018789 10 C 0.011812 12 C -0.014514 15 C 0.027435 APT charges: 1 1 C -0.150404 2 H 0.054273 3 H 0.028160 4 C 0.109597 5 H -0.038449 6 H -0.026951 7 C 0.068950 8 H -0.032919 9 H -0.013150 10 C 0.033247 11 H -0.002246 12 C -0.145882 13 H 0.038391 14 H 0.032496 15 C 0.030034 16 H 0.014852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067970 4 C 0.044197 7 C 0.022881 10 C 0.031001 12 C -0.074994 15 C 0.044886 Electronic spatial extent (au): = 702.2805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0983 YY= -37.8972 ZZ= -38.9862 XY= -1.4899 XZ= -0.7026 YZ= 0.9619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7634 ZZ= -0.3257 XY= -1.4899 XZ= -0.7026 YZ= 0.9619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2943 YYY= 0.1511 ZZZ= -0.6330 XYY= 1.6972 XXY= 5.1656 XXZ= -4.5765 XZZ= -4.3006 YZZ= -1.6719 YYZ= 1.5570 XYZ= -0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4504 YYYY= -260.9184 ZZZZ= -88.6426 XXXY= -16.2479 XXXZ= -5.1089 YYYX= 5.9773 YYYZ= 0.4068 ZZZX= -0.1249 ZZZY= 3.3083 XXYY= -137.9799 XXZZ= -116.5515 YYZZ= -60.3672 XXYZ= -2.5636 YYXZ= 0.1673 ZZXY= -5.1092 N-N= 2.209201230620D+02 E-N=-9.800693073761D+02 KE= 2.312718479904D+02 Exact polarizability: 58.791 -11.918 64.434 -4.183 6.644 42.235 Approx polarizability: 45.753 -11.668 56.411 -4.622 7.944 38.995 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2884 -0.0008 -0.0007 0.0004 0.7915 1.7276 Low frequencies --- 87.3423 121.7515 142.2428 Diagonal vibrational polarizability: 2.6989659 1.9783740 2.7249581 Diagonal vibrational hyperpolarizability: -36.9560297 6.4268253 13.2809307 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 87.3423 121.7515 142.2428 Red. masses -- 2.0897 2.2594 2.0720 Frc consts -- 0.0094 0.0197 0.0247 IR Inten -- 0.0169 0.2698 0.1261 Raman Activ -- 9.9500 5.9500 6.5327 Depolar (P) -- 0.7220 0.7495 0.7441 Depolar (U) -- 0.8386 0.8568 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.12 0.17 -0.03 0.13 0.13 0.02 0.00 2 1 0.05 -0.05 0.32 0.31 -0.05 0.49 0.04 0.11 -0.25 3 1 -0.06 0.03 0.07 0.16 -0.04 0.01 0.23 -0.04 0.16 4 6 -0.01 0.02 -0.03 -0.02 0.02 0.02 -0.03 0.06 -0.10 5 1 0.05 0.04 -0.06 0.00 0.07 0.06 -0.07 -0.11 -0.26 6 1 -0.05 0.01 -0.02 -0.07 -0.07 0.06 -0.11 0.24 -0.18 7 6 0.01 -0.04 0.04 0.01 0.10 0.05 0.01 0.07 0.00 8 1 0.07 -0.05 0.12 0.00 0.12 0.15 0.07 0.07 0.15 9 1 0.02 0.03 0.00 0.03 0.18 0.01 0.08 0.17 -0.06 10 6 -0.07 0.05 -0.07 -0.01 0.00 -0.14 0.11 -0.02 0.11 11 1 -0.15 0.12 -0.27 -0.16 0.01 -0.48 0.20 -0.11 0.35 12 6 0.15 0.10 -0.08 -0.15 -0.10 -0.06 -0.08 -0.03 -0.01 13 1 0.38 0.40 -0.15 -0.27 -0.13 -0.06 0.08 0.17 -0.06 14 1 0.11 0.02 -0.09 -0.14 -0.17 -0.11 -0.20 -0.18 0.01 15 6 -0.06 -0.15 0.02 0.00 0.02 -0.01 -0.14 -0.10 0.02 16 1 -0.29 -0.44 0.10 0.12 0.05 -0.01 -0.31 -0.30 0.07 4 5 6 A A A Frequencies -- 270.9138 348.2069 460.8082 Red. masses -- 2.3386 2.0304 2.2011 Frc consts -- 0.1011 0.1450 0.2754 IR Inten -- 0.1328 0.2493 0.2517 Raman Activ -- 2.4295 2.3203 4.9754 Depolar (P) -- 0.7071 0.7177 0.3341 Depolar (U) -- 0.8285 0.8357 0.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.10 -0.04 -0.08 -0.10 0.03 0.02 0.05 0.01 2 1 0.24 0.23 0.06 -0.11 -0.26 0.06 0.04 0.23 -0.03 3 1 0.25 0.02 -0.18 -0.22 0.02 0.06 0.16 -0.07 0.01 4 6 0.01 0.04 0.12 0.10 -0.03 0.06 -0.11 -0.01 -0.01 5 1 -0.02 0.19 0.32 -0.01 0.10 0.32 -0.09 -0.03 -0.06 6 1 0.21 -0.13 0.18 0.25 -0.25 0.15 -0.15 0.04 -0.03 7 6 -0.11 -0.12 -0.10 0.04 0.13 -0.11 -0.02 0.09 0.00 8 1 -0.03 -0.19 -0.31 0.02 0.17 0.05 -0.07 0.18 0.35 9 1 -0.30 -0.26 -0.01 0.03 0.26 -0.17 0.03 0.41 -0.17 10 6 0.01 0.05 0.00 0.07 -0.03 -0.02 -0.12 -0.01 0.04 11 1 -0.05 -0.05 -0.09 0.07 0.06 -0.05 -0.11 -0.06 0.08 12 6 0.01 -0.01 0.07 -0.02 0.01 0.07 0.14 -0.11 0.07 13 1 0.15 -0.06 0.10 0.28 0.09 0.07 0.32 -0.36 0.16 14 1 -0.03 0.09 0.18 -0.27 -0.08 0.26 0.05 0.08 0.29 15 6 -0.10 -0.06 -0.06 -0.08 0.02 -0.10 0.08 -0.05 -0.15 16 1 -0.21 -0.03 -0.07 -0.33 -0.12 -0.07 0.11 0.02 -0.16 7 8 9 A A A Frequencies -- 611.9927 619.2451 685.2108 Red. masses -- 1.4241 1.6342 1.5207 Frc consts -- 0.3142 0.3692 0.4207 IR Inten -- 10.5935 5.2441 10.7616 Raman Activ -- 12.1558 0.1721 15.0962 Depolar (P) -- 0.7140 0.6654 0.6792 Depolar (U) -- 0.8331 0.7991 0.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.03 0.00 -0.06 0.02 0.00 -0.04 0.00 2 1 -0.06 0.28 -0.29 -0.17 -0.25 -0.28 -0.07 -0.10 -0.13 3 1 0.33 -0.16 0.43 -0.02 0.02 0.49 0.02 -0.03 0.22 4 6 0.01 -0.08 -0.04 -0.03 0.10 0.00 -0.08 0.10 0.03 5 1 0.09 0.22 0.24 -0.01 0.23 0.13 -0.06 0.08 0.00 6 1 0.18 -0.38 0.09 -0.05 -0.12 0.10 -0.18 0.05 0.06 7 6 0.06 -0.02 -0.03 -0.07 0.00 0.05 -0.02 0.04 0.01 8 1 -0.02 0.03 0.05 0.09 -0.05 0.10 -0.06 -0.03 -0.41 9 1 0.20 0.02 -0.06 -0.13 0.06 0.02 -0.22 -0.28 0.18 10 6 -0.12 0.01 -0.06 0.09 0.03 -0.13 0.00 -0.01 -0.06 11 1 0.02 -0.02 0.29 0.20 -0.06 0.15 0.04 -0.10 0.07 12 6 -0.03 0.02 -0.01 0.04 0.00 0.00 0.03 -0.06 0.00 13 1 -0.06 0.13 -0.04 -0.12 -0.26 0.07 0.27 0.19 -0.06 14 1 -0.05 -0.11 -0.07 0.29 0.33 -0.02 -0.31 -0.44 0.09 15 6 0.01 0.03 0.04 -0.05 -0.07 -0.01 0.12 0.05 0.00 16 1 -0.04 -0.01 0.05 0.18 0.13 -0.05 -0.07 -0.24 0.08 10 11 12 A A A Frequencies -- 856.4852 921.6374 1047.2583 Red. masses -- 2.6871 2.1853 1.7584 Frc consts -- 1.1614 1.0937 1.1363 IR Inten -- 4.0053 0.2015 2.7784 Raman Activ -- 15.8792 4.3047 1.8166 Depolar (P) -- 0.2095 0.6815 0.6957 Depolar (U) -- 0.3464 0.8106 0.8205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.02 -0.07 -0.01 -0.03 0.03 0.00 2 1 0.07 0.08 0.09 0.01 0.17 -0.09 0.03 0.23 0.05 3 1 0.08 -0.23 -0.27 0.25 -0.27 0.10 0.16 -0.10 0.08 4 6 -0.04 0.21 0.00 0.13 0.07 0.07 0.06 -0.13 0.01 5 1 -0.18 0.27 0.20 0.35 -0.07 -0.29 -0.08 -0.28 -0.06 6 1 0.17 0.06 0.05 -0.17 0.29 -0.01 -0.21 -0.05 0.00 7 6 0.12 0.10 -0.14 0.11 -0.03 0.12 -0.02 0.19 -0.02 8 1 0.37 -0.02 -0.24 0.22 -0.11 -0.09 -0.03 0.09 -0.51 9 1 0.08 -0.05 -0.06 -0.13 -0.13 0.18 -0.27 -0.22 0.20 10 6 -0.12 -0.11 0.08 -0.11 -0.05 -0.03 0.01 0.02 -0.03 11 1 -0.17 -0.18 -0.01 -0.06 -0.03 0.07 0.07 0.25 0.03 12 6 0.03 -0.02 0.01 -0.07 0.06 -0.03 0.01 -0.05 0.01 13 1 -0.24 -0.02 -0.01 0.17 -0.15 0.05 -0.01 -0.09 0.02 14 1 0.34 0.11 -0.21 -0.19 0.27 0.23 0.31 0.26 -0.08 15 6 -0.02 -0.08 0.10 -0.08 0.03 -0.13 -0.03 -0.06 0.04 16 1 0.05 0.08 0.05 -0.02 0.00 -0.12 0.04 -0.14 0.07 13 14 15 A A A Frequencies -- 1071.8571 1088.0950 1107.2428 Red. masses -- 1.4132 2.3237 1.2684 Frc consts -- 0.9566 1.6209 0.9162 IR Inten -- 0.9485 3.5543 78.8998 Raman Activ -- 1.5897 6.4523 2.4967 Depolar (P) -- 0.4024 0.7311 0.7457 Depolar (U) -- 0.5739 0.8446 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.04 0.09 -0.03 0.02 0.01 0.05 2 1 -0.01 -0.03 0.00 -0.05 -0.27 0.00 -0.11 0.04 -0.28 3 1 -0.15 0.12 -0.25 -0.15 0.29 0.38 -0.06 0.05 -0.09 4 6 -0.08 -0.02 -0.09 -0.15 -0.07 0.15 -0.01 -0.02 0.03 5 1 -0.16 0.19 0.23 -0.16 -0.27 -0.07 -0.04 -0.08 -0.02 6 1 0.06 -0.33 0.05 -0.39 0.10 0.09 -0.10 0.02 0.02 7 6 0.07 0.02 0.07 0.21 -0.03 -0.08 0.03 0.01 -0.02 8 1 0.10 -0.04 -0.17 0.22 -0.03 -0.07 0.05 -0.01 -0.07 9 1 0.25 -0.27 0.20 0.16 -0.07 -0.06 0.00 -0.02 0.00 10 6 0.03 0.00 0.04 0.00 0.03 -0.03 0.00 0.01 -0.01 11 1 0.02 -0.01 0.02 -0.04 -0.21 -0.04 -0.05 0.01 -0.13 12 6 -0.04 0.02 -0.07 -0.05 -0.01 0.02 0.09 0.10 -0.02 13 1 0.28 -0.26 0.05 0.03 0.19 -0.04 -0.53 -0.54 0.13 14 1 -0.17 0.31 0.26 0.16 0.16 -0.07 -0.25 -0.28 0.05 15 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.03 -0.02 -0.02 0.00 16 1 0.19 -0.20 0.05 -0.09 0.16 -0.09 -0.22 -0.20 0.04 16 17 18 A A A Frequencies -- 1114.4966 1162.6113 1167.7640 Red. masses -- 1.2520 1.2148 1.1737 Frc consts -- 0.9162 0.9674 0.9430 IR Inten -- 73.7718 1.7789 1.9181 Raman Activ -- 2.5634 4.9916 3.3348 Depolar (P) -- 0.7006 0.6823 0.7406 Depolar (U) -- 0.8239 0.8111 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.12 -0.01 0.00 0.03 -0.03 0.01 -0.05 2 1 -0.27 0.12 -0.71 0.03 0.09 0.06 -0.07 0.05 -0.18 3 1 -0.14 0.07 -0.38 -0.02 -0.02 -0.19 0.20 -0.10 0.45 4 6 0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 5 1 0.04 -0.03 -0.04 -0.04 -0.03 0.01 -0.11 -0.03 0.05 6 1 -0.03 0.04 0.00 -0.14 -0.09 0.04 0.11 0.02 -0.03 7 6 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 0.00 8 1 -0.02 0.01 -0.01 0.15 -0.04 -0.03 0.01 0.00 0.00 9 1 -0.05 0.02 -0.01 -0.12 -0.02 0.03 0.05 -0.03 0.02 10 6 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.04 -0.02 0.09 11 1 -0.11 0.04 -0.25 0.12 0.06 0.21 -0.26 0.14 -0.67 12 6 -0.03 -0.04 0.02 0.05 0.05 0.00 0.01 0.02 -0.02 13 1 0.16 0.24 -0.05 0.08 0.16 -0.04 0.12 0.00 0.00 14 1 0.15 0.10 -0.07 -0.30 -0.38 0.05 -0.15 -0.06 0.08 15 6 0.01 0.00 0.00 -0.07 -0.08 0.01 -0.02 -0.03 0.02 16 1 0.03 0.09 -0.03 0.45 0.55 -0.14 0.24 0.13 -0.01 19 20 21 A A A Frequencies -- 1222.9272 1258.9448 1374.0835 Red. masses -- 1.4719 1.6956 1.2670 Frc consts -- 1.2970 1.5833 1.4095 IR Inten -- 2.7791 4.1000 0.0859 Raman Activ -- 1.3152 1.0866 10.6588 Depolar (P) -- 0.5485 0.3301 0.6951 Depolar (U) -- 0.7084 0.4963 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.01 -0.04 -0.04 0.03 -0.02 -0.02 0.01 2 1 0.05 0.41 0.06 0.01 0.24 -0.01 0.00 0.06 0.00 3 1 0.24 -0.31 -0.14 0.14 -0.20 -0.10 0.06 -0.09 -0.03 4 6 -0.07 0.02 -0.01 -0.02 0.02 0.11 -0.03 0.01 0.03 5 1 -0.19 0.03 0.10 -0.26 -0.25 -0.01 -0.12 -0.05 0.04 6 1 -0.29 -0.22 0.12 0.05 0.30 -0.03 0.36 0.25 -0.11 7 6 0.04 -0.06 0.03 -0.02 -0.05 -0.11 0.01 0.02 0.06 8 1 0.22 -0.12 0.09 -0.09 0.02 0.14 -0.40 0.15 -0.12 9 1 -0.05 0.04 -0.01 0.28 0.07 -0.19 0.57 -0.30 0.19 10 6 0.11 0.02 0.00 0.04 0.03 -0.09 0.02 0.02 -0.04 11 1 0.13 0.40 -0.10 0.16 0.16 0.14 0.04 0.00 0.03 12 6 -0.01 -0.01 0.04 -0.04 0.02 -0.07 0.04 -0.02 0.04 13 1 -0.13 0.13 -0.02 0.26 -0.20 0.03 -0.11 0.07 -0.01 14 1 0.12 -0.04 -0.11 -0.19 0.21 0.21 0.13 -0.15 -0.14 15 6 0.02 0.04 -0.07 0.03 0.00 0.11 -0.06 -0.01 -0.08 16 1 -0.30 0.01 -0.08 0.27 -0.18 0.17 -0.03 0.09 -0.11 22 23 24 A A A Frequencies -- 1404.6421 1467.3923 1479.0890 Red. masses -- 1.1778 1.2638 1.2541 Frc consts -- 1.3692 1.6033 1.6165 IR Inten -- 1.7256 0.1611 2.8012 Raman Activ -- 8.1131 22.4469 17.2531 Depolar (P) -- 0.4986 0.4655 0.5324 Depolar (U) -- 0.6654 0.6353 0.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.01 0.00 0.00 -0.09 0.05 0.05 2 1 -0.01 -0.07 -0.04 0.00 0.04 0.01 0.00 0.41 0.07 3 1 -0.05 0.09 0.06 0.01 -0.01 -0.01 -0.01 -0.01 0.00 4 6 0.05 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.56 -0.32 0.17 0.07 0.02 -0.05 -0.06 -0.05 0.00 6 1 0.29 0.14 -0.11 0.05 -0.01 -0.01 0.24 0.04 -0.07 7 6 -0.05 0.01 0.04 0.01 -0.01 -0.02 0.03 0.00 0.02 8 1 0.57 -0.22 0.09 0.03 -0.02 -0.01 0.01 0.00 -0.01 9 1 -0.01 -0.02 0.06 -0.08 0.05 -0.05 -0.25 0.06 0.01 10 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.08 -0.01 -0.04 11 1 0.00 0.05 0.07 0.00 -0.06 -0.01 -0.07 -0.80 -0.11 12 6 0.00 0.00 0.02 -0.03 0.05 0.10 0.00 0.00 -0.01 13 1 -0.03 0.07 -0.01 -0.33 0.31 0.01 0.01 -0.01 0.00 14 1 0.00 -0.05 -0.02 -0.01 0.01 0.02 -0.02 0.03 0.02 15 6 0.02 0.03 -0.03 0.01 -0.02 -0.09 0.01 0.00 0.01 16 1 -0.04 -0.04 -0.02 0.64 -0.58 0.09 -0.08 0.07 -0.01 25 26 27 A A A Frequencies -- 1493.9468 1528.2892 1614.3341 Red. masses -- 1.2901 1.3882 1.2013 Frc consts -- 1.6965 1.9103 1.8445 IR Inten -- 1.5934 1.7760 0.9883 Raman Activ -- 9.1219 4.7216 8.6564 Depolar (P) -- 0.4531 0.5870 0.6301 Depolar (U) -- 0.6237 0.7398 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.01 0.02 0.00 0.01 -0.01 -0.01 2 1 0.00 0.15 0.03 0.00 0.00 0.00 0.09 0.33 0.02 3 1 -0.05 0.06 0.02 -0.05 0.07 0.03 -0.27 0.26 0.15 4 6 0.07 0.02 0.02 0.13 0.09 -0.04 -0.02 0.03 0.01 5 1 0.17 0.00 -0.09 -0.56 -0.26 0.16 0.01 -0.08 -0.13 6 1 -0.45 -0.17 0.15 -0.41 -0.22 0.15 0.15 -0.10 0.04 7 6 -0.12 0.03 -0.04 0.04 -0.06 0.01 0.03 -0.02 0.01 8 1 0.32 -0.13 0.02 -0.51 0.16 -0.01 -0.04 0.00 -0.01 9 1 0.63 -0.15 0.01 -0.02 0.06 -0.04 -0.12 0.09 -0.04 10 6 0.02 -0.03 0.01 -0.03 -0.03 0.00 0.00 -0.07 -0.01 11 1 -0.05 -0.30 -0.06 -0.05 -0.11 0.01 0.05 0.18 0.01 12 6 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.02 13 1 0.06 -0.02 0.01 -0.06 0.05 -0.01 0.35 -0.30 0.13 14 1 0.05 -0.10 -0.08 -0.01 0.03 0.03 0.23 -0.30 -0.40 15 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.07 0.07 0.00 16 1 0.06 -0.06 0.01 0.05 -0.02 -0.01 0.16 -0.14 0.07 28 29 30 A A A Frequencies -- 1615.7588 1645.5886 1651.4688 Red. masses -- 1.1773 1.0873 1.0810 Frc consts -- 1.8108 1.7347 1.7371 IR Inten -- 2.6478 4.8192 15.8640 Raman Activ -- 18.8855 18.4323 12.4419 Depolar (P) -- 0.5474 0.6457 0.7451 Depolar (U) -- 0.7075 0.7847 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 2 1 0.12 0.44 0.03 0.02 0.05 0.01 0.06 0.21 0.00 3 1 -0.36 0.34 0.20 -0.04 0.02 0.02 -0.15 0.14 0.08 4 6 -0.01 0.02 0.01 0.02 -0.06 -0.02 0.02 -0.02 -0.01 5 1 0.08 0.02 -0.06 -0.04 0.36 0.49 0.01 0.20 0.23 6 1 0.08 0.01 0.01 -0.31 0.48 -0.22 -0.17 0.24 -0.10 7 6 -0.02 0.00 0.02 0.00 -0.02 0.03 0.01 0.02 -0.06 8 1 -0.03 -0.03 -0.23 0.01 -0.08 -0.30 -0.04 0.13 0.57 9 1 0.15 0.14 -0.07 0.06 0.29 -0.14 -0.18 -0.51 0.25 10 6 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 11 1 0.07 0.22 0.01 0.00 -0.03 0.00 0.02 0.06 0.00 12 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.26 0.22 -0.09 0.08 -0.06 0.03 -0.04 0.02 -0.01 14 1 -0.17 0.22 0.30 0.05 -0.07 -0.09 -0.01 0.02 0.03 15 6 0.05 -0.05 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 16 1 -0.12 0.12 -0.05 0.06 -0.03 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1853.0979 1862.1167 3175.5492 Red. masses -- 4.0315 3.9079 1.0613 Frc consts -- 8.1568 7.9838 6.3054 IR Inten -- 7.3352 8.1319 18.2535 Raman Activ -- 17.7380 14.2534 51.4801 Depolar (P) -- 0.1582 0.0861 0.4130 Depolar (U) -- 0.2732 0.1585 0.5845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.08 0.32 0.09 0.00 0.00 0.00 2 1 -0.03 -0.04 -0.01 -0.32 -0.42 0.06 0.00 0.00 0.00 3 1 0.04 -0.01 -0.02 0.42 -0.07 -0.18 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 -0.05 -0.02 5 1 0.01 0.02 0.02 0.11 0.16 0.05 -0.29 0.37 -0.35 6 1 -0.02 0.03 -0.01 0.06 0.17 -0.06 0.06 0.24 0.57 7 6 0.04 -0.04 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 8 1 0.07 -0.03 0.05 -0.06 0.02 0.01 -0.18 -0.46 0.07 9 1 -0.12 0.09 -0.05 0.01 0.00 0.00 0.01 0.05 0.08 10 6 0.00 -0.03 -0.01 0.05 -0.36 -0.09 0.00 0.00 0.00 11 1 0.02 0.02 -0.01 0.24 0.32 -0.03 0.05 -0.01 -0.02 12 6 0.24 -0.24 -0.09 -0.02 0.02 0.01 0.00 0.00 0.00 13 1 -0.34 0.24 -0.34 0.03 -0.02 0.03 0.00 0.00 0.00 14 1 -0.01 0.12 0.47 0.00 -0.01 -0.03 0.00 0.00 0.00 15 6 -0.27 0.27 0.06 0.02 -0.02 0.00 0.00 0.00 0.00 16 1 0.25 -0.18 0.26 -0.02 0.01 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3188.3339 3202.6914 3242.6778 Red. masses -- 1.0677 1.0966 1.0939 Frc consts -- 6.3950 6.6271 6.7772 IR Inten -- 27.6212 35.1138 18.6518 Raman Activ -- 145.7187 140.9664 35.3075 Depolar (P) -- 0.1288 0.5166 0.6364 Depolar (U) -- 0.2281 0.6813 0.7778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.04 0.04 -0.03 0.07 0.00 0.00 -0.02 5 1 -0.02 0.02 -0.03 -0.41 0.53 -0.45 0.04 -0.05 0.03 6 1 0.05 0.24 0.54 -0.03 -0.20 -0.41 0.01 0.07 0.15 7 6 -0.02 -0.04 0.03 -0.01 -0.03 0.00 -0.01 -0.06 -0.06 8 1 0.26 0.67 -0.11 0.13 0.33 -0.06 0.10 0.26 -0.06 9 1 -0.03 -0.17 -0.29 0.00 0.01 0.03 0.05 0.43 0.82 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.12 37 38 39 A A A Frequencies -- 3299.4478 3303.3981 3314.3791 Red. masses -- 1.0821 1.0656 1.0886 Frc consts -- 6.9405 6.8511 7.0457 IR Inten -- 22.3889 17.7501 4.3204 Raman Activ -- 72.5547 23.4297 117.0215 Depolar (P) -- 0.4962 0.3562 0.1829 Depolar (U) -- 0.6633 0.5252 0.3092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.10 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.21 -0.25 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.01 9 1 0.00 0.00 0.00 -0.01 -0.04 -0.09 0.00 -0.02 -0.05 10 6 -0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.84 -0.14 -0.37 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.02 -0.03 -0.04 13 1 0.00 0.00 -0.01 0.03 -0.15 -0.52 -0.04 0.18 0.58 14 1 0.00 0.00 0.00 0.33 -0.23 0.35 -0.17 0.12 -0.18 15 6 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 0.02 0.06 16 1 0.00 0.00 0.01 0.03 -0.17 -0.61 0.03 -0.20 -0.71 40 41 42 A A A Frequencies -- 3333.1362 3384.1101 3412.9287 Red. masses -- 1.0736 1.1133 1.1103 Frc consts -- 7.0272 7.5121 7.6197 IR Inten -- 14.1989 21.9223 15.0664 Raman Activ -- 135.5076 69.0441 33.4965 Depolar (P) -- 0.1472 0.5568 0.7427 Depolar (U) -- 0.2566 0.7153 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.09 -0.01 0.03 2 1 -0.46 0.10 0.20 0.00 0.00 0.00 0.77 -0.19 -0.33 3 1 0.50 0.61 -0.09 -0.01 -0.01 0.00 0.31 0.39 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 10 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.29 -0.05 -0.13 0.00 0.00 0.00 0.08 -0.02 -0.04 12 6 0.00 0.00 0.00 -0.04 0.02 -0.09 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 0.17 0.54 0.00 0.00 0.01 14 1 0.01 -0.01 0.01 0.51 -0.35 0.51 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.05 0.17 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 316.63098 752.48402 965.85112 X 0.99985 -0.01614 -0.00554 Y 0.01620 0.99980 0.01161 Z 0.00535 -0.01170 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27355 0.11510 0.08968 Rotational constants (GHZ): 5.69983 2.39838 1.86855 Zero-point vibrational energy 402026.0 (Joules/Mol) 96.08651 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.67 175.17 204.66 389.78 500.99 (Kelvin) 663.00 880.52 890.95 985.86 1232.29 1326.03 1506.77 1542.16 1565.52 1593.07 1603.51 1672.74 1680.15 1759.52 1811.34 1977.00 2020.96 2111.25 2128.08 2149.45 2198.86 2322.66 2324.71 2367.63 2376.09 2666.19 2679.17 4568.90 4587.30 4607.95 4665.48 4747.16 4752.85 4768.65 4795.63 4868.97 4910.44 Zero-point correction= 0.153124 (Hartree/Particle) Thermal correction to Energy= 0.159926 Thermal correction to Enthalpy= 0.160870 Thermal correction to Gibbs Free Energy= 0.122272 Sum of electronic and zero-point Energies= -231.536037 Sum of electronic and thermal Energies= -231.529234 Sum of electronic and thermal Enthalpies= -231.528290 Sum of electronic and thermal Free Energies= -231.566889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.355 23.334 81.238 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.934 Vibrational 98.578 17.372 15.174 Vibration 1 0.601 1.958 3.719 Vibration 2 0.609 1.931 3.072 Vibration 3 0.616 1.911 2.773 Vibration 4 0.675 1.727 1.590 Vibration 5 0.726 1.579 1.174 Vibration 6 0.819 1.337 0.764 Vibration 7 0.971 1.006 0.429 Vibration 8 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.574214D-56 -56.240926 -129.499518 Total V=0 0.155200D+15 14.190893 32.675738 Vib (Bot) 0.114406D-68 -68.941550 -158.743786 Vib (Bot) 1 0.235509D+01 0.372008 0.856579 Vib (Bot) 2 0.167779D+01 0.224739 0.517480 Vib (Bot) 3 0.142863D+01 0.154919 0.356714 Vib (Bot) 4 0.713036D+00 -0.146888 -0.338223 Vib (Bot) 5 0.530472D+00 -0.275338 -0.633989 Vib (Bot) 6 0.368861D+00 -0.433137 -0.997334 Vib (Bot) 7 0.240975D+00 -0.618027 -1.423061 Vib (Bot) 8 0.236348D+00 -0.626448 -1.442451 Vib (V=0) 0.309221D+02 1.490268 3.431470 Vib (V=0) 1 0.290758D+01 0.463532 1.067322 Vib (V=0) 2 0.225071D+01 0.352320 0.811247 Vib (V=0) 3 0.201360D+01 0.303972 0.699922 Vib (V=0) 4 0.137087D+01 0.136997 0.315448 Vib (V=0) 5 0.122897D+01 0.089542 0.206178 Vib (V=0) 6 0.112134D+01 0.049736 0.114521 Vib (V=0) 7 0.105504D+01 0.023269 0.053578 Vib (V=0) 8 0.105305D+01 0.022448 0.051687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171722D+06 5.234827 12.053634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003627 0.000000539 -0.000000694 2 1 -0.000000270 0.000001695 -0.000001554 3 1 -0.000000470 0.000000912 -0.000000547 4 6 -0.000000134 0.000001396 0.000004006 5 1 0.000000072 0.000002012 -0.000001182 6 1 -0.000000689 -0.000000192 0.000000335 7 6 -0.000003633 -0.000004022 -0.000006928 8 1 0.000000818 -0.000002503 0.000000336 9 1 -0.000000069 0.000001054 0.000000899 10 6 -0.000004293 -0.000003319 0.000000984 11 1 0.000000483 -0.000000234 0.000000378 12 6 0.000002619 0.000003217 -0.000003442 13 1 0.000001355 0.000000490 0.000000887 14 1 -0.000001837 0.000000430 -0.000001526 15 6 0.000001314 -0.000001886 0.000007802 16 1 0.000001109 0.000000411 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007802 RMS 0.000002360 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006187 RMS 0.000001743 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00184 0.00219 0.00655 0.02407 0.02563 Eigenvalues --- 0.03548 0.03715 0.04607 0.05056 0.05202 Eigenvalues --- 0.05284 0.05309 0.05483 0.09173 0.09993 Eigenvalues --- 0.12730 0.12770 0.13252 0.13820 0.14065 Eigenvalues --- 0.14800 0.15954 0.16407 0.19431 0.20576 Eigenvalues --- 0.24581 0.27060 0.30353 0.32923 0.35718 Eigenvalues --- 0.36065 0.36748 0.37576 0.38051 0.38762 Eigenvalues --- 0.38933 0.39422 0.39777 0.39971 0.42157 Eigenvalues --- 0.73950 0.74205 Angle between quadratic step and forces= 73.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.48659 0.00000 0.00000 -0.00001 -0.00001 2.48658 R4 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R5 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R6 2.91612 0.00000 0.00000 -0.00001 -0.00001 2.91611 R7 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R8 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R9 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.85720 0.00000 0.00000 -0.00001 -0.00001 2.85718 R11 2.03554 0.00000 0.00000 0.00000 0.00000 2.03553 R12 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R13 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R14 2.48750 -0.00001 0.00000 -0.00001 -0.00001 2.48749 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02985 0.00000 0.00000 0.00000 0.00000 2.02985 A2 2.14080 0.00000 0.00000 0.00000 0.00000 2.14080 A3 2.11240 0.00000 0.00000 0.00000 0.00000 2.11239 A4 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A5 1.89437 0.00000 0.00000 0.00001 0.00001 1.89439 A6 1.88288 0.00000 0.00000 0.00000 0.00000 1.88288 A7 1.90017 0.00000 0.00000 -0.00001 -0.00001 1.90016 A8 1.89632 0.00000 0.00000 -0.00001 -0.00001 1.89630 A9 2.03056 0.00000 0.00000 0.00001 0.00001 2.03057 A10 1.87402 0.00000 0.00000 0.00000 0.00000 1.87402 A11 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A12 1.97795 0.00001 0.00000 0.00002 0.00002 1.97797 A13 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86954 A14 1.88753 0.00000 0.00000 -0.00002 -0.00002 1.88751 A15 1.92697 0.00000 0.00000 0.00001 0.00001 1.92697 A16 2.21908 0.00000 0.00000 0.00001 0.00001 2.21909 A17 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A18 1.98943 0.00000 0.00000 -0.00001 -0.00001 1.98942 A19 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A20 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A21 2.12579 0.00000 0.00000 0.00000 0.00000 2.12578 A22 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A23 2.01228 0.00000 0.00000 -0.00001 -0.00001 2.01227 A24 2.08757 0.00000 0.00000 0.00000 0.00000 2.08758 D1 -0.03611 0.00000 0.00000 0.00000 0.00000 -0.03611 D2 3.12156 0.00000 0.00000 0.00001 0.00001 3.12157 D3 3.12456 0.00000 0.00000 -0.00001 -0.00001 3.12454 D4 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00097 D5 -0.84782 0.00000 0.00000 -0.00003 -0.00003 -0.84785 D6 1.18282 0.00000 0.00000 -0.00004 -0.00004 1.18278 D7 -2.93108 0.00000 0.00000 -0.00002 -0.00002 -2.93110 D8 1.16015 0.00000 0.00000 -0.00003 -0.00003 1.16011 D9 -3.09241 0.00000 0.00000 -0.00004 -0.00004 -3.09245 D10 -0.92312 0.00000 0.00000 -0.00002 -0.00002 -0.92313 D11 -2.97419 0.00000 0.00000 -0.00005 -0.00005 -2.97424 D12 -0.94356 0.00000 0.00000 -0.00006 -0.00006 -0.94362 D13 1.22573 0.00000 0.00000 -0.00003 -0.00003 1.22570 D14 -2.11409 0.00000 0.00000 0.00008 0.00008 -2.11401 D15 1.01209 0.00000 0.00000 0.00007 0.00007 1.01216 D16 2.16918 0.00000 0.00000 0.00009 0.00009 2.16927 D17 -0.98782 0.00000 0.00000 0.00008 0.00008 -0.98774 D18 0.01833 0.00000 0.00000 0.00010 0.00010 0.01843 D19 -3.13867 0.00000 0.00000 0.00009 0.00009 -3.13858 D20 -2.42652 0.00000 0.00000 0.00001 0.00001 -2.42651 D21 0.74749 0.00000 0.00000 0.00000 0.00000 0.74749 D22 1.78117 0.00000 0.00000 0.00002 0.00002 1.78118 D23 -1.32801 0.00000 0.00000 0.00000 0.00000 -1.32801 D24 -0.25910 0.00000 0.00000 0.00003 0.00003 -0.25906 D25 2.91491 0.00000 0.00000 0.00002 0.00002 2.91493 D26 0.03160 0.00000 0.00000 -0.00004 -0.00004 0.03155 D27 3.13948 0.00000 0.00000 -0.00003 -0.00003 3.13945 D28 -3.10927 0.00000 0.00000 -0.00005 -0.00005 -3.10933 D29 -0.00139 0.00000 0.00000 -0.00004 -0.00004 -0.00142 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-5.299532D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(4,6) 1.088 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5431 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(7,9) 1.084 -DE/DX = 0.0 ! ! R10 R(7,15) 1.512 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0772 -DE/DX = 0.0 ! ! R12 R(12,13) 1.075 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0732 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3163 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3016 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.6585 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.0314 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.0802 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.5395 -DE/DX = 0.0 ! ! A6 A(5,4,10) 107.8812 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.8718 -DE/DX = 0.0 ! ! A8 A(6,4,10) 108.6509 -DE/DX = 0.0 ! ! A9 A(7,4,10) 116.3427 -DE/DX = 0.0 ! ! A10 A(4,7,8) 107.3732 -DE/DX = 0.0 ! ! A11 A(4,7,9) 110.2101 -DE/DX = 0.0 ! ! A12 A(4,7,15) 113.3281 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.117 -DE/DX = 0.0 ! ! A14 A(8,7,15) 108.1474 -DE/DX = 0.0 ! ! A15 A(9,7,15) 110.407 -DE/DX = 0.0 ! ! A16 A(1,10,4) 127.1442 -DE/DX = 0.0 ! ! A17 A(1,10,11) 118.8639 -DE/DX = 0.0 ! ! A18 A(4,10,11) 113.9862 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.293 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.9084 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.7986 -DE/DX = 0.0 ! ! A22 A(7,15,12) 125.0701 -DE/DX = 0.0 ! ! A23 A(7,15,16) 115.2951 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6091 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -2.069 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 178.852 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.0239 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) -0.0551 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -48.5764 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 67.7703 -DE/DX = 0.0 ! ! D7 D(5,4,7,15) -167.9386 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 66.4715 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.1818 -DE/DX = 0.0 ! ! D10 D(6,4,7,15) -52.8907 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) -170.4087 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -54.062 -DE/DX = 0.0 ! ! D13 D(10,4,7,15) 70.229 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -121.1284 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) 57.9887 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 124.285 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -56.5979 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 1.0504 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) -179.8324 -DE/DX = 0.0 ! ! D20 D(4,7,15,12) -139.0292 -DE/DX = 0.0 ! ! D21 D(4,7,15,16) 42.828 -DE/DX = 0.0 ! ! D22 D(8,7,15,12) 102.0534 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) -76.0894 -DE/DX = 0.0 ! ! D24 D(9,7,15,12) -14.8452 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) 167.012 -DE/DX = 0.0 ! ! D26 D(13,12,15,7) 1.8103 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) 179.8789 -DE/DX = 0.0 ! ! D28 D(14,12,15,7) -178.1482 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) -0.0795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|RP2513|18-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-6.566312754,0.1457189688,0.0384568318|H,-6.4 463274917,-0.4490831583,0.9206878544|H,-7.5448352601,0.1494054199,-0.4 033677528|C,-4.1568570738,0.9327066973,0.0127917078|H,-3.9457902683,1. 9845393018,0.1910652376|H,-3.4765196366,0.6182790901,-0.7759054149|C,- 3.8310823039,0.1422963678,1.2974743069|H,-2.8432567318,0.4543751412,1. 6291253062|H,-4.529133302,0.4030867928,2.0847822112|C,-5.5760761736,0. 8241555476,-0.5006209918|H,-5.7608106316,1.3879165093,-1.3996864726|C, -4.3016155136,-2.2431306246,1.925312187|H,-4.7994849244,-1.9533434956, 2.8329886853|H,-4.229613232,-3.2974929909,1.7383656387|C,-3.8066640665 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-0.00000007,-0.00000201,0.00000118,0.00000069,0.00000019,-0.00000034,0 .00000363,0.00000402,0.00000693,-0.00000082,0.00000250,-0.00000034,0.0 0000007,-0.00000105,-0.00000090,0.00000429,0.00000332,-0.00000098,-0.0 0000048,0.00000023,-0.00000038,-0.00000262,-0.00000322,0.00000344,-0.0 0000136,-0.00000049,-0.00000089,0.00000184,-0.00000043,0.00000153,-0.0 0000131,0.00000189,-0.00000780,-0.00000111,-0.00000041,-0.00000025|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:47:38 2016.