Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5100. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche li nkage.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28728 1.10866 -1.10197 C -2.03529 -0.03114 -0.38578 H -1.97308 1.898 -1.32895 H -0.5121 1.48164 -0.46568 H -2.46563 0.33924 0.52115 H -2.81048 -0.40412 -1.02208 C -1.04826 -1.16721 -0.05911 C -0.84559 -2.16638 -0.95194 H -0.52247 -1.16765 0.8728 H -0.15979 -2.95573 -0.72496 H -1.37137 -2.16594 -1.88384 C -0.66792 0.57558 -2.40728 C -1.37672 0.62069 -3.56146 H 0.32205 0.16958 -2.40292 H -0.94638 0.25031 -4.46839 H -2.36669 1.0267 -3.56581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -180.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 30.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 90.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -30.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -150.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287281 1.108661 -1.101972 2 6 0 -2.035293 -0.031142 -0.385783 3 1 0 -1.973079 1.898004 -1.328947 4 1 0 -0.512095 1.481643 -0.465677 5 1 0 -2.465629 0.339242 0.521149 6 1 0 -2.810478 -0.404125 -1.022079 7 6 0 -1.048255 -1.167206 -0.059109 8 6 0 -0.845589 -2.166383 -0.951936 9 1 0 -0.522472 -1.167648 0.872799 10 1 0 -0.159790 -2.955725 -0.724961 11 1 0 -1.371372 -2.165941 -1.883844 12 6 0 -0.667918 0.575584 -2.407277 13 6 0 -1.376720 0.620694 -3.561457 14 1 0 0.322054 0.169584 -2.402925 15 1 0 -0.946384 0.250310 -4.468389 16 1 0 -2.366692 1.026696 -3.565809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 2.514809 1.540000 3.444314 2.732978 2.148263 8 C 3.308098 2.509019 4.234691 3.695370 3.327561 9 H 3.109057 2.272510 4.043534 2.968226 2.483995 10 H 4.234691 3.490808 5.216465 4.458877 4.210284 11 H 3.367701 2.691159 4.145553 4.006797 3.641061 12 C 1.540000 2.514809 2.148263 2.148263 3.444314 13 C 2.509019 3.308098 2.640315 3.327561 4.234691 14 H 2.272510 3.109057 3.067328 2.483995 4.043534 15 H 3.490808 4.234691 3.691218 4.210284 5.216465 16 H 2.691159 3.367701 2.432624 3.641061 4.145553 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691218 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 2.948875 3.109335 3.717379 3.944430 13 C 3.091012 3.946000 3.854802 4.857008 4.724130 14 H 3.471114 3.026256 2.987557 3.637551 3.579845 15 H 3.972428 4.632654 4.268021 5.542436 4.991057 16 H 2.952077 4.341477 4.397936 5.283704 5.366611 11 12 13 14 15 11 H 0.000000 12 C 2.878331 0.000000 13 C 3.252653 1.355200 0.000000 14 H 2.931179 1.070000 2.105120 0.000000 15 H 3.563532 2.105120 1.070000 2.425200 0.000000 16 H 3.743341 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596404 1.127264 -0.341448 2 6 0 0.659755 1.007325 0.541320 3 1 0 -1.309394 1.765276 0.137597 4 1 0 -0.327263 1.542274 -1.290253 5 1 0 1.088691 1.977013 0.684912 6 1 0 0.390615 0.592315 1.490124 7 6 0 1.685929 0.089064 -0.148147 8 6 0 1.668558 -1.245053 0.089337 9 1 0 2.412635 0.504405 -0.814698 10 1 0 2.381548 -1.883065 -0.389708 11 1 0 0.941852 -1.660393 0.755888 12 6 0 -1.213750 -0.268362 -0.548113 13 6 0 -2.145066 -0.732650 0.320020 14 1 0 -0.907364 -0.871472 -1.377141 15 1 0 -2.574001 -1.702339 0.176428 16 1 0 -2.451453 -0.129540 1.149047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511603 2.5484459 1.9996011 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 221.8991540621 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= 1.11D-02 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723630. 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) = -231.681011988 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463028 0.236508 0.391448 0.386110 -0.043271 -0.044394 2 C 0.236508 5.451517 -0.041278 -0.044948 0.384242 0.393328 3 H 0.391448 -0.041278 0.486072 -0.021795 -0.001256 -0.001189 4 H 0.386110 -0.044948 -0.021795 0.499938 -0.001048 0.003107 5 H -0.043271 0.384242 -0.001256 -0.001048 0.502356 -0.021672 6 H -0.044394 0.393328 -0.001189 0.003107 -0.021672 0.479994 7 C -0.098916 0.281819 0.004156 -0.000809 -0.042073 -0.044339 8 C 0.000027 -0.089498 -0.000049 0.000390 0.002723 -0.000423 9 H 0.001028 -0.030747 -0.000035 0.000451 -0.001476 0.001596 10 H -0.000069 0.002529 0.000001 0.000002 -0.000053 0.000055 11 H -0.000060 -0.002345 0.000004 0.000026 0.000088 0.001612 12 C 0.280445 -0.097587 -0.044402 -0.043151 0.004474 -0.001990 13 C -0.090657 0.000895 -0.000216 0.002782 -0.000042 0.002390 14 H -0.030219 0.000554 0.001646 -0.001119 -0.000025 0.000099 15 H 0.002511 -0.000049 0.000044 -0.000055 0.000001 -0.000022 16 H -0.001907 0.000201 0.001579 0.000058 -0.000005 0.000373 7 8 9 10 11 12 1 C -0.098916 0.000027 0.001028 -0.000069 -0.000060 0.280445 2 C 0.281819 -0.089498 -0.030747 0.002529 -0.002345 -0.097587 3 H 0.004156 -0.000049 -0.000035 0.000001 0.000004 -0.044402 4 H -0.000809 0.000390 0.000451 0.000002 0.000026 -0.043151 5 H -0.042073 0.002723 -0.001476 -0.000053 0.000088 0.004474 6 H -0.044339 -0.000423 0.001596 0.000055 0.001612 -0.001990 7 C 5.317185 0.526300 0.400628 -0.051435 -0.052057 -0.007230 8 C 0.526300 5.231702 -0.040269 0.393456 0.396629 -0.004584 9 H 0.400628 -0.040269 0.446611 -0.001376 0.001899 0.000030 10 H -0.051435 0.393456 -0.001376 0.467457 -0.018188 0.000096 11 H -0.052057 0.396629 0.001899 -0.018188 0.447794 0.002862 12 C -0.007230 -0.004584 0.000030 0.000096 0.002862 5.305978 13 C -0.000026 -0.000809 -0.000001 0.000013 0.001705 0.522071 14 H 0.001866 0.000985 0.000009 0.000019 -0.000099 0.399025 15 H -0.000005 0.000004 0.000000 0.000000 0.000034 -0.050384 16 H -0.000007 -0.000004 0.000000 0.000000 0.000009 -0.054514 13 14 15 16 1 C -0.090657 -0.030219 0.002511 -0.001907 2 C 0.000895 0.000554 -0.000049 0.000201 3 H -0.000216 0.001646 0.000044 0.001579 4 H 0.002782 -0.001119 -0.000055 0.000058 5 H -0.000042 -0.000025 0.000001 -0.000005 6 H 0.002390 0.000099 -0.000022 0.000373 7 C -0.000026 0.001866 -0.000005 -0.000007 8 C -0.000809 0.000985 0.000004 -0.000004 9 H -0.000001 0.000009 0.000000 0.000000 10 H 0.000013 0.000019 0.000000 0.000000 11 H 0.001705 -0.000099 0.000034 0.000009 12 C 0.522071 0.399025 -0.050384 -0.054514 13 C 5.235909 -0.039086 0.394703 0.400246 14 H -0.039086 0.432612 -0.001279 0.001931 15 H 0.394703 -0.001279 0.464131 -0.019109 16 H 0.400246 0.001931 -0.019109 0.467366 Mulliken charges: 1 1 C -0.451613 2 C -0.445141 3 H 0.225271 4 H 0.220061 5 H 0.217038 6 H 0.231472 7 C -0.235057 8 C -0.416582 9 H 0.221652 10 H 0.207493 11 H 0.220086 12 C -0.211140 13 C -0.429876 14 H 0.233080 15 H 0.209473 16 H 0.203783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006281 2 C 0.003369 7 C -0.013405 8 C 0.010998 12 C 0.021940 13 C -0.016621 Electronic spatial extent (au): = 674.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9815 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1990 XXXZ= -29.5843 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3226 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991540621D+02 E-N=-9.819917257157D+02 KE= 2.311360658151D+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 0.010337380 -0.017557010 -0.016306164 2 6 0.024420994 -0.010925337 0.010153834 3 1 -0.004481931 0.008500448 -0.002209599 4 1 0.005992039 0.005654064 0.006759123 5 1 -0.006742355 0.003395820 0.008427934 6 1 -0.006423489 -0.002503211 -0.004345520 7 6 -0.011124914 -0.031284761 -0.041927423 8 6 -0.004913126 0.034423302 0.040266320 9 1 0.000701728 0.003777521 0.002873389 10 1 0.001384081 -0.003346066 -0.004151461 11 1 0.000930514 -0.004420924 -0.001479201 12 6 -0.037433055 0.017935912 -0.034865407 13 6 0.033237781 -0.004032949 0.042545056 14 1 0.000436667 -0.000322973 0.003475562 15 1 -0.003903434 -0.000111367 -0.004255755 16 1 -0.002418878 0.000817532 -0.004960688 ------------------------------------------------------------------- Cartesian Forces: Max 0.042545056 RMS 0.016843894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042860568 RMS 0.009414249 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=-1.78933824D-02 EMin= 2.36824097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623242 RMS(Int)= 0.00563322 Iteration 2 RMS(Cart)= 0.00994665 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R2 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R3 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R4 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R5 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R6 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R7 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R8 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R9 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R10 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R11 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R12 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R13 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R14 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R15 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 A1 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A2 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A3 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A4 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A5 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A6 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A7 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A8 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A9 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A10 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A11 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A12 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A13 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A14 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A15 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A16 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A17 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A18 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 A19 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A20 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A21 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A22 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A23 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A24 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 D1 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D2 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D3 3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D4 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D5 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D6 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01216 D7 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D8 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D9 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D10 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D11 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D12 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D13 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D14 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D15 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D16 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D17 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D18 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D19 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D20 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D21 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D22 3.14159 -0.00075 0.00000 -0.01519 -0.01513 3.12646 D23 0.00000 -0.00075 0.00000 -0.01518 -0.01512 -0.01512 D24 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 D25 3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 D26 -3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D27 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D28 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D29 -3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.572307 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274904 1.079506 -1.161943 2 6 0 -1.987311 -0.100326 -0.423625 3 1 0 -1.988225 1.876844 -1.330446 4 1 0 -0.488596 1.462332 -0.521441 5 1 0 -2.424230 0.295384 0.487228 6 1 0 -2.785656 -0.485400 -1.042432 7 6 0 -1.048643 -1.238596 -0.038237 8 6 0 -0.872529 -2.323417 -0.759377 9 1 0 -0.513472 -1.132550 0.886706 10 1 0 -0.188345 -3.090174 -0.449423 11 1 0 -1.408401 -2.468793 -1.675354 12 6 0 -0.696943 0.694878 -2.515728 13 6 0 -1.372740 0.811693 -3.637453 14 1 0 0.300701 0.306555 -2.535238 15 1 0 -0.947199 0.516621 -4.577017 16 1 0 -2.370501 1.207690 -3.642436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563535 0.000000 3 H 1.083036 2.175207 0.000000 4 H 1.084011 2.167398 1.753624 0.000000 5 H 2.157675 1.084960 2.448480 2.475047 0.000000 6 H 2.178437 1.080999 2.509790 3.056400 1.755025 7 C 2.586022 1.524888 3.501226 2.800384 2.126370 8 C 3.450196 2.509503 4.383275 3.812600 3.289365 9 H 3.109652 2.225906 4.018347 2.952441 2.418590 10 H 4.367440 3.489432 5.356028 4.562965 4.163952 11 H 3.587734 2.740730 4.397695 4.198964 3.653675 12 C 1.521418 2.583466 2.114083 2.146992 3.487243 13 C 2.491875 3.396787 2.614507 3.303721 4.287796 14 H 2.228436 3.139978 3.025973 2.452384 4.069481 15 H 3.476630 4.325866 3.670717 4.189556 5.279880 16 H 2.714702 3.495495 2.437047 3.653358 4.229576 6 7 8 9 10 6 H 0.000000 7 C 2.143111 0.000000 8 C 2.668049 1.314494 0.000000 9 H 3.050115 1.073859 2.063171 0.000000 10 H 3.725927 2.082673 1.073356 2.392329 0.000000 11 H 2.496251 2.079173 1.071125 3.024995 1.837813 12 C 2.815383 3.162274 3.496528 3.866486 4.342224 13 C 3.226905 4.154886 4.285143 4.998643 5.175992 14 H 3.518702 3.231599 3.383327 3.800474 4.015913 15 H 4.108194 4.867401 4.758757 5.723648 5.533702 16 H 3.130324 4.552129 4.798403 5.425718 5.781762 11 12 13 14 15 11 H 0.000000 12 C 3.349808 0.000000 13 C 3.822655 1.314767 0.000000 14 H 3.370903 1.070733 2.066506 0.000000 15 H 4.188681 2.084062 1.072815 2.402134 0.000000 16 H 4.279203 2.081644 1.073483 3.028738 1.837609 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 -0.669449 1.047087 -0.311975 2 6 0 0.649933 0.948025 0.521125 3 1 0 -1.365680 1.700055 0.199751 4 1 0 -0.437554 1.490976 -1.273364 5 1 0 1.023680 1.955715 0.669487 6 1 0 0.434891 0.520657 1.490492 7 6 0 1.746094 0.136198 -0.160526 8 6 0 1.973330 -1.136934 0.074836 9 1 0 2.365170 0.656292 -0.867224 10 1 0 2.750233 -1.666422 -0.443003 11 1 0 1.387732 -1.677770 0.790293 12 6 0 -1.367273 -0.289519 -0.515051 13 6 0 -2.287483 -0.744228 0.306574 14 1 0 -1.077689 -0.874665 -1.363705 15 1 0 -2.751575 -1.698610 0.149393 16 1 0 -2.600129 -0.170008 1.157979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692212 2.1837266 1.8079044 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 218.8769709340 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.005397 -0.006661 -0.019698 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723156. 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) = -231.689122769 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 0.003429090 -0.003759041 -0.002833811 2 6 0.006392719 -0.002266022 0.003119898 3 1 -0.002228479 0.000274570 0.004050431 4 1 0.000107441 0.001006887 0.000172164 5 1 -0.002485219 0.000860523 -0.000879459 6 1 -0.000597270 0.000926588 -0.002113084 7 6 -0.003195044 0.006427129 -0.003702517 8 6 0.000424264 0.000462281 0.001773623 9 1 0.001661377 0.003300900 0.000701628 10 1 -0.000942140 -0.001577987 -0.001830072 11 1 0.000578914 -0.002546656 -0.002479415 12 6 -0.003883271 -0.001237682 0.006581948 13 6 0.001952484 -0.000286635 -0.000024496 14 1 0.001880750 -0.002492871 0.001811121 15 1 -0.001944488 0.000871721 -0.001444789 16 1 -0.001151130 0.000036296 -0.002903168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581948 RMS 0.002587548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893948 RMS 0.002649253 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294100D-03 EMin= 2.35427303D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110723 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572054 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R2 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R3 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R4 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R5 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R6 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R7 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R8 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R9 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R10 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 R11 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R12 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R13 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R14 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R15 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 A1 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A2 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A3 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A4 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A5 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A6 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A7 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A8 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A9 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A10 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A11 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A12 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A13 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A14 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A15 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A16 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A17 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A18 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 A19 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A20 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A21 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A22 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A23 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A24 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 D1 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D2 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D3 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D4 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D5 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D6 -1.01216 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D7 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D8 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D9 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D10 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D11 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D12 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D13 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D14 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D15 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D16 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D17 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D18 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D19 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D20 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D21 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D22 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D23 -0.01512 0.00017 0.00085 -0.00519 -0.00450 -0.01962 D24 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 D25 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 D26 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D27 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D28 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D29 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.323542 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307473 1.067096 -1.158271 2 6 0 -1.994326 -0.117200 -0.425951 3 1 0 -2.035257 1.860190 -1.298631 4 1 0 -0.517152 1.453097 -0.521376 5 1 0 -2.454078 0.268966 0.480194 6 1 0 -2.779509 -0.515246 -1.057943 7 6 0 -1.014761 -1.211276 -0.066239 8 6 0 -0.871215 -2.335891 -0.732397 9 1 0 -0.391362 -1.014654 0.789070 10 1 0 -0.146119 -3.073489 -0.444471 11 1 0 -1.472883 -2.563064 -1.592637 12 6 0 -0.738070 0.657238 -2.498796 13 6 0 -1.343640 0.867712 -3.647178 14 1 0 0.205811 0.144737 -2.478801 15 1 0 -0.919097 0.545128 -4.578775 16 1 0 -2.287861 1.378901 -3.704015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552616 0.000000 3 H 1.085527 2.161786 0.000000 4 H 1.085928 2.158004 1.753423 0.000000 5 H 2.153202 1.087012 2.423143 2.481328 0.000000 6 H 2.163507 1.083681 2.500907 3.046397 1.756917 7 C 2.543461 1.511934 3.463251 2.748390 2.135729 8 C 3.457168 2.505570 4.391209 3.811342 3.280414 9 H 2.994174 2.202543 3.914794 2.796942 2.449057 10 H 4.359208 3.486525 5.351600 4.542418 4.165775 11 H 3.659794 2.759585 4.468543 4.265041 3.644141 12 C 1.513013 2.544527 2.137799 2.142985 3.459742 13 C 2.497143 3.430706 2.641784 3.285787 4.315874 14 H 2.210107 3.020498 3.059080 2.462924 3.980715 15 H 3.481830 4.340593 3.706016 4.177135 5.293921 16 H 2.745760 3.615271 2.466034 3.642816 4.332111 6 7 8 9 10 6 H 0.000000 7 C 2.140624 0.000000 8 C 2.657502 1.314965 0.000000 9 H 3.060084 1.076495 2.071423 0.000000 10 H 3.722324 2.089362 1.073645 2.412586 0.000000 11 H 2.487313 2.089760 1.074069 3.039703 1.827326 12 C 2.760117 3.079811 3.478033 3.704793 4.299881 13 C 3.267787 4.153730 4.356857 4.912274 5.217705 14 H 3.371431 3.024735 3.219227 3.518492 3.823523 15 H 4.120897 4.843252 4.805954 5.614730 5.548365 16 H 3.291080 4.643621 4.963575 5.432645 5.919076 11 12 13 14 15 11 H 0.000000 12 C 3.425115 0.000000 13 C 4.001008 1.315217 0.000000 14 H 3.306884 1.074229 2.070892 0.000000 15 H 4.345637 2.090850 1.073392 2.415703 0.000000 16 H 4.545458 2.091699 1.075220 3.040183 1.825897 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 -0.668656 1.037998 -0.301497 2 6 0 0.647020 0.951281 0.518315 3 1 0 -1.351611 1.713115 0.204626 4 1 0 -0.440593 1.466136 -1.273054 5 1 0 1.012011 1.962916 0.676341 6 1 0 0.431057 0.516648 1.487242 7 6 0 1.707746 0.138434 -0.188851 8 6 0 2.012099 -1.107747 0.100172 9 1 0 2.216610 0.638615 -0.994901 10 1 0 2.762897 -1.646422 -0.446497 11 1 0 1.521805 -1.638779 0.894679 12 6 0 -1.325324 -0.314238 -0.473116 13 6 0 -2.326197 -0.741576 0.265418 14 1 0 -0.913357 -0.950675 -1.234167 15 1 0 -2.755119 -1.716021 0.128837 16 1 0 -2.763826 -0.130442 1.034245 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956844 2.1802590 1.8050175 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 219.4876765538 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: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005944 0.002155 -0.004048 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723245. 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) = -231.691276258 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349051 0.001093677 -0.000456616 2 6 -0.000594856 -0.001844654 0.000519658 3 1 0.000406870 -0.000583028 0.000120144 4 1 0.000081021 0.000805844 -0.000735744 5 1 -0.000347935 -0.001260672 -0.000557457 6 1 0.000311850 0.000520906 -0.000314443 7 6 -0.000134503 0.003097325 0.000677607 8 6 -0.000059374 -0.001694798 0.000038455 9 1 0.000556110 0.000251712 -0.000128731 10 1 -0.000102092 -0.000163595 -0.000386856 11 1 -0.000159810 -0.000427691 0.000028673 12 6 -0.000507838 -0.000081415 0.002591685 13 6 -0.000176197 0.001248933 -0.001415465 14 1 -0.000468126 -0.000813186 0.000486752 15 1 -0.000239699 -0.000063291 -0.000127367 16 1 0.000085527 -0.000086067 -0.000340293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097325 RMS 0.000879057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082061 RMS 0.000629243 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928651D-03 EMin= 1.90173730D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761837 RMS(Int)= 0.01037951 Iteration 2 RMS(Cart)= 0.01525297 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R2 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R3 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R4 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R5 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R6 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R7 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R8 2.48492 0.00208 0.00042 0.00813 0.00856 2.49348 R9 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R10 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 R11 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R12 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R13 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R14 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R15 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 A1 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A2 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A3 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A4 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A5 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A6 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A7 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A8 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A9 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A10 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A11 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A12 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A13 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A14 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A15 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A16 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A17 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A18 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 A19 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A20 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A21 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A22 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A23 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A24 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 D1 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D2 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15957 D3 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D4 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D5 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D6 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D7 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D8 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D9 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D10 1.72724 0.00061 0.06322 0.14755 0.21069 1.93793 D11 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17419 D12 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D13 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D14 -2.44738 0.00077 0.05446 0.15355 0.20801 -2.23936 D15 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D16 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97856 D17 1.34879 -0.00046 -0.06104 -0.13547 -0.19645 1.15233 D18 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D19 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D20 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D21 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D22 3.12122 0.00002 -0.00249 0.00849 0.00594 3.12716 D23 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D24 0.00389 -0.00017 0.01341 -0.02066 -0.00719 -0.00330 D25 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 D26 -3.11928 0.00014 0.00149 0.00450 0.00602 -3.11326 D27 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D28 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D29 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.611590 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348984 1.040752 -1.184963 2 6 0 -1.991925 -0.173623 -0.461970 3 1 0 -2.094936 1.818788 -1.301464 4 1 0 -0.554312 1.439647 -0.562202 5 1 0 -2.489444 0.183979 0.433904 6 1 0 -2.742985 -0.611491 -1.108325 7 6 0 -0.954320 -1.200342 -0.082129 8 6 0 -0.873075 -2.412461 -0.597127 9 1 0 -0.238652 -0.884017 0.658474 10 1 0 -0.106829 -3.104305 -0.302999 11 1 0 -1.575487 -2.765949 -1.330015 12 6 0 -0.796718 0.645863 -2.531634 13 6 0 -1.303521 1.038120 -3.685147 14 1 0 0.047496 -0.019287 -2.515367 15 1 0 -0.896249 0.714033 -4.623980 16 1 0 -2.147053 1.702541 -3.741275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552673 0.000000 3 H 1.084139 2.164500 0.000000 4 H 1.085565 2.163196 1.750366 0.000000 5 H 2.157646 1.085355 2.416555 2.512701 0.000000 6 H 2.163103 1.083325 2.522602 3.048886 1.753718 7 C 2.528735 1.508328 3.450062 2.712935 2.130549 8 C 3.535070 2.506490 4.460101 3.865432 3.227565 9 H 2.887185 2.198641 3.819988 2.643692 2.501422 10 H 4.416141 3.488231 5.402439 4.573284 4.127068 11 H 3.816191 2.765335 4.614158 4.395380 3.556516 12 C 1.508131 2.526575 2.138794 2.137174 3.445732 13 C 2.500599 3.511564 2.630157 3.236560 4.370646 14 H 2.200867 2.898188 3.072799 2.511078 3.895585 15 H 3.484043 4.394401 3.700871 4.140226 5.329298 16 H 2.758552 3.781255 2.443135 3.565450 4.455937 6 7 8 9 10 6 H 0.000000 7 C 2.144561 0.000000 8 C 2.646012 1.319492 0.000000 9 H 3.076936 1.077374 2.077299 0.000000 10 H 3.716449 2.095734 1.073449 2.423114 0.000000 11 H 2.460465 2.096233 1.074923 3.046783 1.823788 12 C 2.719319 3.071381 3.619599 3.581726 4.416619 13 C 3.381313 4.256100 4.650555 4.867813 5.480025 14 H 3.180764 2.884298 3.202246 3.301956 3.799438 15 H 4.186559 4.929159 5.098142 5.557924 5.820118 16 H 3.555601 4.820652 5.333097 5.448859 6.252201 11 12 13 14 15 11 H 0.000000 12 C 3.700112 0.000000 13 C 4.482360 1.319586 0.000000 14 H 3.403423 1.074889 2.076473 0.000000 15 H 4.839612 2.095821 1.073457 2.423770 0.000000 16 H 5.109624 2.098381 1.075245 3.046897 1.822313 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 -0.693850 0.991946 -0.279783 2 6 0 0.642017 0.920463 0.508343 3 1 0 -1.365013 1.679055 0.222988 4 1 0 -0.496607 1.392121 -1.269433 5 1 0 0.994446 1.932639 0.679481 6 1 0 0.457981 0.463773 1.473309 7 6 0 1.689728 0.147927 -0.253591 8 6 0 2.189082 -1.013719 0.123610 9 1 0 2.024376 0.602087 -1.171461 10 1 0 2.925416 -1.532034 -0.460732 11 1 0 1.886858 -1.491383 1.037917 12 6 0 -1.334655 -0.368450 -0.394459 13 6 0 -2.451018 -0.716416 0.217062 14 1 0 -0.808960 -1.084774 -0.999366 15 1 0 -2.862076 -1.704230 0.130081 16 1 0 -3.004245 -0.027759 0.830123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6198000 2.0231024 1.7196595 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 218.4328861071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.010918 -0.001723 -0.010218 Ang= 1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722956. 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) = -231.692393840 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396236 0.000228610 -0.000400277 2 6 0.000821882 0.000349939 0.000574238 3 1 0.000019599 0.000109600 -0.000853110 4 1 0.000421089 0.000284712 0.000539141 5 1 -0.000360202 -0.000026150 0.000898973 6 1 0.000387294 -0.000431413 -0.000050847 7 6 -0.000775668 -0.005027564 -0.001627483 8 6 -0.000315088 0.002721775 0.002060930 9 1 0.000186562 0.000031278 -0.000629177 10 1 0.000107688 0.000161649 0.000358444 11 1 0.000353446 0.000743859 -0.000055787 12 6 -0.002187364 0.002242893 -0.004527182 13 6 0.001695764 -0.000714779 0.002961376 14 1 -0.000579739 -0.000279339 -0.000017293 15 1 0.000505162 -0.000116302 0.000204077 16 1 0.000115810 -0.000278768 0.000563976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027564 RMS 0.001363400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479753 RMS 0.000943945 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03579001D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28171 -0.28171 Iteration 1 RMS(Cart)= 0.11248705 RMS(Int)= 0.00562875 Iteration 2 RMS(Cart)= 0.00843125 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R2 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R3 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R4 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R5 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R6 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R7 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R8 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R9 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R10 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 R11 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R12 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R13 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R14 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R15 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 A1 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A2 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A3 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A4 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A5 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A6 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A7 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A8 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A9 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A10 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A11 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A12 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A13 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A14 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A15 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A16 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A17 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A18 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 A19 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A20 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A21 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A22 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A23 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A24 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 D1 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D2 1.15957 -0.00003 0.01378 -0.00689 0.00689 1.16646 D3 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D4 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D5 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D6 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D7 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D8 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D9 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D10 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D11 -1.17419 0.00052 0.06002 0.13868 0.19869 -0.97549 D12 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D13 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D14 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D15 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D16 -1.97856 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D17 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D18 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D19 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D20 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D21 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D22 3.12716 0.00011 0.00167 0.00383 0.00551 3.13266 D23 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D24 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 D25 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 D26 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D27 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D28 -0.00227 -0.00015 0.00097 -0.00773 -0.00676 -0.00903 D29 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.426621 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395585 1.015291 -1.214066 2 6 0 -1.991554 -0.206100 -0.458550 3 1 0 -2.159334 1.776804 -1.326420 4 1 0 -0.596056 1.439243 -0.611992 5 1 0 -2.483164 0.149469 0.443114 6 1 0 -2.741172 -0.674693 -1.084885 7 6 0 -0.924464 -1.202553 -0.083706 8 6 0 -0.858343 -2.441324 -0.521533 9 1 0 -0.165254 -0.831505 0.584619 10 1 0 -0.069372 -3.107164 -0.227110 11 1 0 -1.590011 -2.842835 -1.198660 12 6 0 -0.863986 0.617459 -2.566695 13 6 0 -1.254589 1.143644 -3.707107 14 1 0 -0.130705 -0.168643 -2.563172 15 1 0 -0.855433 0.816857 -4.648671 16 1 0 -1.987970 1.928299 -3.751382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554920 0.000000 3 H 1.084360 2.171003 0.000000 4 H 1.086957 2.162894 1.751626 0.000000 5 H 2.163035 1.086788 2.425765 2.517528 0.000000 6 H 2.164102 1.083422 2.531148 3.048586 1.755162 7 C 2.533476 1.507351 3.456271 2.714042 2.129565 8 C 3.566009 2.506863 4.486984 3.890472 3.206680 9 H 2.856508 2.194244 3.798908 2.602646 2.520921 10 H 4.441572 3.487767 5.424902 4.592967 4.108680 11 H 3.863052 2.767918 4.656341 4.434897 3.528034 12 C 1.506809 2.528623 2.135484 2.137283 3.449595 13 C 2.500321 3.594168 2.624333 3.178172 4.440959 14 H 2.195839 2.809554 3.070774 2.570788 3.830537 15 H 3.482477 4.460305 3.695809 4.092604 5.387132 16 H 2.760883 3.924081 2.435726 3.468771 4.582931 6 7 8 9 10 6 H 0.000000 7 C 2.140426 0.000000 8 C 2.642612 1.315529 0.000000 9 H 3.073628 1.077374 2.072549 0.000000 10 H 3.713652 2.092675 1.073547 2.417999 0.000000 11 H 2.457429 2.092032 1.074733 3.042279 1.823766 12 C 2.718317 3.079178 3.679521 3.538149 4.469663 13 C 3.520273 4.329279 4.812161 4.848379 5.620008 14 H 3.042361 2.801210 3.140514 3.217012 3.754445 15 H 4.298988 4.992162 5.258234 5.529988 5.963727 16 H 3.801721 4.938130 5.549918 5.453414 6.438742 11 12 13 14 15 11 H 0.000000 12 C 3.791077 0.000000 13 C 4.721951 1.315288 0.000000 14 H 3.338079 1.075020 2.072149 0.000000 15 H 5.082865 2.091520 1.073619 2.417798 0.000000 16 H 5.425724 2.094070 1.074938 3.042769 1.822929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703940 0.960558 -0.259746 2 6 0 0.663561 0.923768 0.479419 3 1 0 -1.364041 1.661525 0.239001 4 1 0 -0.542087 1.325289 -1.270810 5 1 0 1.017062 1.943555 0.606620 6 1 0 0.519051 0.495258 1.463949 7 6 0 1.690505 0.133402 -0.290526 8 6 0 2.268332 -0.970463 0.131629 9 1 0 1.934336 0.524632 -1.264292 10 1 0 2.989287 -1.498335 -0.463416 11 1 0 2.041432 -1.397502 1.091424 12 6 0 -1.341369 -0.404124 -0.302175 13 6 0 -2.535242 -0.686021 0.172362 14 1 0 -0.741634 -1.181986 -0.739114 15 1 0 -2.941979 -1.678759 0.131198 16 1 0 -3.162516 0.063607 0.619661 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981937 1.9418629 1.6645094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8976661369 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013926 -0.001850 -0.001940 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722997. 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) = -231.692610713 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.000436977 -0.000676036 0.001275457 2 6 -0.000580563 0.001244327 -0.000870896 3 1 0.000086080 -0.000034998 -0.000110460 4 1 0.000256099 0.000023462 -0.000039737 5 1 0.000191173 -0.000002323 -0.000097066 6 1 -0.000322999 -0.000343898 0.000265989 7 6 0.001021971 0.000852755 0.000634565 8 6 0.000104372 -0.001485099 -0.001061470 9 1 -0.000269394 -0.000362950 0.000485139 10 1 0.000033126 0.000251094 0.000261653 11 1 -0.000280691 0.000085104 0.000441904 12 6 0.000385136 -0.000521721 -0.000144329 13 6 -0.000376719 0.001101981 -0.001507830 14 1 0.000180889 0.000200785 0.000080089 15 1 0.000206937 -0.000114604 0.000203567 16 1 -0.000198439 -0.000217879 0.000183426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507830 RMS 0.000578900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801647 RMS 0.000452382 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24268 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22824416D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77601 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277019 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R2 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R3 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R4 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R5 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R6 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R7 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R8 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R9 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R10 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 R11 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R12 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R13 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R14 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R15 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 A1 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A2 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A3 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A4 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A5 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A6 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A7 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A8 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A9 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A10 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A11 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A12 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A13 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A14 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A15 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A16 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A17 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A18 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 A19 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A20 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A21 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A22 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A23 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A24 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 D1 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D2 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D3 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D4 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D5 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D6 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D7 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D8 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D9 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D10 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D11 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D12 0.02409 -0.00017 -0.04217 0.01593 -0.02624 -0.00215 D13 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D14 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D15 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D16 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D17 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D18 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D19 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D20 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D21 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D22 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D23 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D24 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 D25 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 D26 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D27 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D28 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D29 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.071329 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383094 1.012500 -1.217146 2 6 0 -1.986925 -0.208279 -0.468825 3 1 0 -2.142661 1.779106 -1.321150 4 1 0 -0.579707 1.426777 -0.613466 5 1 0 -2.486008 0.150352 0.427213 6 1 0 -2.732015 -0.678381 -1.099539 7 6 0 -0.925551 -1.207497 -0.077610 8 6 0 -0.861792 -2.449959 -0.508909 9 1 0 -0.179257 -0.841865 0.607783 10 1 0 -0.084402 -3.119819 -0.193940 11 1 0 -1.589721 -2.850495 -1.190314 12 6 0 -0.856126 0.628107 -2.577931 13 6 0 -1.268499 1.152021 -3.713267 14 1 0 -0.100133 -0.136123 -2.584005 15 1 0 -0.865386 0.841688 -4.658556 16 1 0 -2.025716 1.914114 -3.746554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553995 0.000000 3 H 1.084179 2.168043 0.000000 4 H 1.086961 2.162081 1.751507 0.000000 5 H 2.159545 1.086547 2.414021 2.519178 0.000000 6 H 2.166218 1.083492 2.536866 3.049654 1.754506 7 C 2.536981 1.509305 3.456522 2.710378 2.129232 8 C 3.572391 2.508518 4.492811 3.888392 3.205624 9 H 2.866750 2.197312 3.800688 2.607402 2.517579 10 H 4.450799 3.488871 5.431989 4.592698 4.104579 11 H 3.868610 2.767602 4.664339 4.432599 3.524884 12 C 1.509035 2.535069 2.135291 2.138552 3.451906 13 C 2.502643 3.590677 2.622903 3.187271 4.430490 14 H 2.198551 2.835345 3.071616 2.560405 3.852519 15 H 3.484322 4.462525 3.694383 4.097157 5.382324 16 H 2.761118 3.905069 2.431972 3.484921 4.554454 6 7 8 9 10 6 H 0.000000 7 C 2.141872 0.000000 8 C 2.642928 1.316737 0.000000 9 H 3.075426 1.077221 2.073360 0.000000 10 H 3.713568 2.092377 1.073430 2.416781 0.000000 11 H 2.455840 2.092528 1.074534 3.042557 1.825180 12 C 2.722409 3.102557 3.708823 3.573197 4.508427 13 C 3.510531 4.347752 4.838139 4.881957 5.660069 14 H 3.069933 2.848012 3.199998 3.269838 3.822971 15 H 4.296687 5.018749 5.296652 5.571306 6.019657 16 H 3.771814 4.941251 5.557176 5.474037 6.459896 11 12 13 14 15 11 H 0.000000 12 C 3.816321 0.000000 13 C 4.742216 1.316635 0.000000 14 H 3.395448 1.074993 2.073555 0.000000 15 H 5.117185 2.091580 1.073489 2.417745 0.000000 16 H 5.424569 2.094621 1.074835 3.043495 1.824339 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 -0.702190 0.954626 -0.264554 2 6 0 0.658949 0.912073 0.484040 3 1 0 -1.360012 1.660259 0.230214 4 1 0 -0.531422 1.318296 -1.274538 5 1 0 1.006058 1.932082 0.624324 6 1 0 0.511975 0.472611 1.463441 7 6 0 1.699363 0.137129 -0.287323 8 6 0 2.283783 -0.966193 0.130923 9 1 0 1.959025 0.546555 -1.249275 10 1 0 3.021665 -1.475295 -0.459499 11 1 0 2.052699 -1.402084 1.085502 12 6 0 -1.355381 -0.404865 -0.312658 13 6 0 -2.545575 -0.678855 0.179173 14 1 0 -0.776618 -1.181653 -0.778751 15 1 0 -2.966587 -1.664832 0.124613 16 1 0 -3.150480 0.070573 0.656369 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486894 1.9209196 1.6545066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5651344914 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001801 0.000237 0.000039 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692653095 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000622187 -0.000726177 -0.000117713 2 6 0.000506614 0.000366772 -0.000413644 3 1 0.000028168 0.000193903 -0.000171364 4 1 0.000193619 0.000053727 -0.000180818 5 1 0.000047113 -0.000105006 0.000164163 6 1 -0.000103107 -0.000100498 0.000064589 7 6 -0.000415378 -0.000495387 0.000194197 8 6 -0.000181887 0.000213221 0.000241222 9 1 0.000080412 0.000041129 -0.000099560 10 1 0.000152142 0.000085459 -0.000156946 11 1 0.000070004 0.000058366 -0.000033153 12 6 0.000254955 0.000819824 -0.000007374 13 6 -0.000033968 -0.000215668 0.000356991 14 1 0.000005212 -0.000127012 0.000101917 15 1 -0.000073538 -0.000117188 0.000014662 16 1 0.000091827 0.000054534 0.000042830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819824 RMS 0.000263900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479221 RMS 0.000137461 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83590870D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107440 RMS(Int)= 0.00003788 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R2 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R3 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R4 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R5 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R6 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R7 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R8 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R9 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R10 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 R11 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R12 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R13 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R14 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R15 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 A1 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A2 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A3 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A4 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A5 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A6 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A7 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A8 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A9 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A10 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A11 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A12 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A13 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A14 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A15 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A16 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A17 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A18 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 A19 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A20 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A21 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A22 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A23 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A24 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 D1 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D2 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D3 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D4 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D5 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D6 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D7 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D8 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D9 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D10 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D11 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D12 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D13 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D14 -2.06296 0.00001 -0.00963 -0.00081 -0.01044 -2.07340 D15 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D16 -2.05132 0.00009 0.01226 -0.00641 0.00585 -2.04547 D17 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D18 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D19 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D20 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D21 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D22 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D23 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D24 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 D25 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 D26 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D27 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D28 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D29 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.036505 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385757 1.015504 -1.214901 2 6 0 -1.987549 -0.205034 -0.464984 3 1 0 -2.147072 1.779739 -1.325177 4 1 0 -0.585651 1.434845 -0.610164 5 1 0 -2.480097 0.153233 0.434903 6 1 0 -2.737989 -0.673432 -1.090865 7 6 0 -0.927029 -1.207780 -0.080176 8 6 0 -0.865355 -2.447870 -0.518025 9 1 0 -0.175947 -0.845010 0.601512 10 1 0 -0.083900 -3.117734 -0.213257 11 1 0 -1.596296 -2.844818 -1.198195 12 6 0 -0.849559 0.630981 -2.571567 13 6 0 -1.266357 1.142226 -3.710799 14 1 0 -0.087005 -0.126859 -2.571030 15 1 0 -0.860169 0.827968 -4.653455 16 1 0 -2.031262 1.896289 -3.750037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553783 0.000000 3 H 1.084351 2.169033 0.000000 4 H 1.087072 2.162313 1.751637 0.000000 5 H 2.159385 1.086626 2.419568 2.514681 0.000000 6 H 2.167123 1.083644 2.534193 3.050978 1.754381 7 C 2.537917 1.509397 3.458873 2.716779 2.128304 8 C 3.570913 2.508476 4.490766 3.893867 3.206431 9 H 2.867841 2.197473 3.806149 2.614145 2.516616 10 H 4.447671 3.488706 5.429391 4.597310 4.106226 11 H 3.866095 2.767515 4.658971 4.436519 3.526531 12 C 1.508611 2.536067 2.134637 2.136106 3.453370 13 C 2.501964 3.587554 2.621694 3.187935 4.431492 14 H 2.197917 2.837888 3.071017 2.555888 3.852399 15 H 3.483542 4.458852 3.693159 4.097788 5.382455 16 H 2.760321 3.899876 2.430420 3.487338 4.555592 6 7 8 9 10 6 H 0.000000 7 C 2.141634 0.000000 8 C 2.642638 1.316564 0.000000 9 H 3.075328 1.077230 2.073116 0.000000 10 H 3.713354 2.092009 1.073439 2.416112 0.000000 11 H 2.455586 2.092315 1.074465 3.042297 1.825357 12 C 2.731326 3.097430 3.700894 3.563809 4.494522 13 C 3.510894 4.338098 4.821141 4.871769 5.637221 14 H 3.085021 2.842250 3.194958 3.254025 3.808469 15 H 4.297960 5.006358 5.275692 5.557130 5.990535 16 H 3.764854 4.931780 5.538679 5.467439 6.437503 11 12 13 14 15 11 H 0.000000 12 C 3.811161 0.000000 13 C 4.724252 1.316412 0.000000 14 H 3.398520 1.075087 2.073770 0.000000 15 H 5.096083 2.091213 1.073474 2.417844 0.000000 16 H 5.401776 2.094329 1.074817 3.043570 1.824536 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 -0.703278 0.958819 -0.262540 2 6 0 0.659746 0.916584 0.482189 3 1 0 -1.363293 1.659419 0.236815 4 1 0 -0.536645 1.327699 -1.271444 5 1 0 1.010380 1.936435 0.615292 6 1 0 0.515740 0.483453 1.465013 7 6 0 1.697216 0.135378 -0.287001 8 6 0 2.275640 -0.970111 0.133307 9 1 0 1.955514 0.538703 -1.251904 10 1 0 3.005883 -1.487646 -0.459293 11 1 0 2.043752 -1.401778 1.089532 12 6 0 -1.353168 -0.401443 -0.319443 13 6 0 -2.536774 -0.684355 0.182533 14 1 0 -0.774558 -1.172241 -0.795774 15 1 0 -2.953123 -1.672189 0.126113 16 1 0 -3.139944 0.058915 0.671375 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995336 1.9303996 1.6597476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6418465874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000191 0.000055 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660331 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000041686 -0.000181410 -0.000020369 2 6 0.000105100 0.000072775 -0.000018671 3 1 -0.000010102 -0.000013747 0.000027874 4 1 0.000000197 0.000032945 0.000090158 5 1 -0.000052760 0.000049638 0.000028421 6 1 0.000040822 0.000030444 -0.000031216 7 6 0.000018991 -0.000017076 -0.000217678 8 6 0.000010832 0.000144129 0.000031278 9 1 0.000006321 0.000022840 0.000003433 10 1 -0.000050299 -0.000045599 0.000055403 11 1 0.000030693 0.000002848 -0.000026691 12 6 -0.000242335 -0.000077624 -0.000021568 13 6 -0.000008681 -0.000152989 0.000112966 14 1 0.000023917 0.000043897 -0.000004931 15 1 0.000035475 0.000058694 -0.000012678 16 1 0.000050144 0.000030237 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242335 RMS 0.000074130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331532 RMS 0.000065071 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4305D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22161829D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172764 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R2 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R3 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R4 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R5 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R6 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R7 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R8 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R9 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R10 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 R11 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R12 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R13 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R14 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R15 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 A1 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A2 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A3 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A4 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A5 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A6 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A7 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A8 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A9 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A10 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A11 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A12 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A13 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A14 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A15 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A16 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A17 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A18 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 A19 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A20 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A21 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A22 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A23 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A24 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 D1 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D2 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D3 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D4 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D5 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D6 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D7 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D8 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D9 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D10 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D11 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D12 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D13 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D14 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D15 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D16 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D17 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D18 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D19 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D20 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D21 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D22 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D23 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D24 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 D25 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 D26 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D27 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D28 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D29 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006214 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386112 1.014830 -1.215205 2 6 0 -1.987516 -0.205162 -0.464893 3 1 0 -2.147311 1.779244 -1.325097 4 1 0 -0.585481 1.434160 -0.611012 5 1 0 -2.480210 0.153256 0.434939 6 1 0 -2.737760 -0.673783 -1.090822 7 6 0 -0.926593 -1.207316 -0.080320 8 6 0 -0.864419 -2.447365 -0.517874 9 1 0 -0.176376 -0.844458 0.602311 10 1 0 -0.083802 -3.117529 -0.211584 11 1 0 -1.594508 -2.844417 -1.198890 12 6 0 -0.851528 0.629346 -2.571986 13 6 0 -1.266546 1.142566 -3.710822 14 1 0 -0.090176 -0.129686 -2.571771 15 1 0 -0.860115 0.828985 -4.653611 16 1 0 -2.028539 1.899577 -3.749581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553395 0.000000 3 H 1.084355 2.168721 0.000000 4 H 1.087151 2.162043 1.751659 0.000000 5 H 2.159244 1.086696 2.419170 2.514900 0.000000 6 H 2.166527 1.083632 2.533941 3.050564 1.754501 7 C 2.537136 1.509228 3.458202 2.715766 2.128468 8 C 3.570046 2.508312 4.490171 3.892648 3.206534 9 H 2.867713 2.197237 3.805692 2.613736 2.516167 10 H 4.447434 3.488578 5.429214 4.596640 4.105947 11 H 3.864905 2.767468 4.658300 4.435083 3.527026 12 C 1.508387 2.535096 2.134491 2.136335 3.452660 13 C 2.501743 3.587788 2.621601 3.187115 4.431597 14 H 2.197644 2.836288 3.070832 2.556466 3.851314 15 H 3.483367 4.459355 3.693084 4.096861 5.382811 16 H 2.760172 3.901382 2.430373 3.485634 4.556737 6 7 8 9 10 6 H 0.000000 7 C 2.141518 0.000000 8 C 2.642587 1.316449 0.000000 9 H 3.075145 1.077254 2.073048 0.000000 10 H 3.713280 2.091994 1.073451 2.416164 0.000000 11 H 2.455679 2.092226 1.074460 3.042246 1.825266 12 C 2.729443 3.096347 3.699418 3.564280 4.494438 13 C 3.511124 4.337979 4.821227 4.872356 5.638436 14 H 3.082037 2.840459 3.192112 3.254708 3.807589 15 H 4.298526 5.006589 5.276249 5.558113 5.992432 16 H 3.767516 4.932601 5.540308 5.468016 6.439781 11 12 13 14 15 11 H 0.000000 12 C 3.808470 0.000000 13 C 4.723706 1.316276 0.000000 14 H 3.393756 1.075075 2.073622 0.000000 15 H 5.095911 2.091194 1.073485 2.417832 0.000000 16 H 5.403692 2.094175 1.074803 3.043418 1.824460 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 -0.702924 0.958390 -0.262513 2 6 0 0.659762 0.916686 0.482058 3 1 0 -1.362918 1.659445 0.236242 4 1 0 -0.536285 1.326500 -1.271782 5 1 0 1.010252 1.936657 0.615188 6 1 0 0.515543 0.483497 1.464812 7 6 0 1.696878 0.135345 -0.287140 8 6 0 2.275307 -0.970061 0.133021 9 1 0 1.956069 0.539495 -1.251484 10 1 0 3.006956 -1.486595 -0.458739 11 1 0 2.042606 -1.402497 1.088696 12 6 0 -1.352348 -0.401922 -0.317568 13 6 0 -2.537169 -0.683834 0.181738 14 1 0 -0.773062 -1.173356 -0.792019 15 1 0 -2.954115 -1.671409 0.124967 16 1 0 -3.142073 0.060646 0.666549 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044561 1.9308189 1.6599458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6685279101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000052 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661135 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000033871 -0.000058325 0.000025865 2 6 0.000032118 0.000068299 -0.000038022 3 1 -0.000000887 0.000004449 0.000017160 4 1 -0.000002296 0.000010304 0.000011464 5 1 -0.000010066 -0.000012436 0.000006061 6 1 0.000008399 0.000003338 -0.000000723 7 6 -0.000028842 0.000007857 0.000051439 8 6 0.000004304 -0.000027559 -0.000002153 9 1 0.000013385 0.000012851 -0.000018575 10 1 -0.000000429 -0.000002861 -0.000005011 11 1 0.000004213 -0.000001029 -0.000010571 12 6 0.000039801 0.000002906 0.000023248 13 6 0.000049030 0.000055402 -0.000040042 14 1 -0.000026322 -0.000024322 -0.000012658 15 1 -0.000019027 -0.000011849 -0.000003484 16 1 -0.000029509 -0.000027025 -0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068299 RMS 0.000025517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055474 RMS 0.000014642 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03619 0.04238 Eigenvalues --- 0.04602 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36457319D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70083 0.21609 0.06254 0.02269 -0.00215 Iteration 1 RMS(Cart)= 0.00089630 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R2 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R3 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R4 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R5 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R6 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R7 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R8 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R9 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R12 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R13 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 A1 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A2 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A3 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A4 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A5 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A6 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A7 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A8 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A9 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A10 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A11 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A12 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A13 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A14 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A15 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A16 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A17 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A18 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 A19 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A20 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A21 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A22 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A23 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A24 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 D1 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D2 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D3 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D4 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D5 -3.07054 0.00000 0.00049 0.00050 0.00100 -3.06954 D6 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93403 D7 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D8 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D9 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D10 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D11 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D12 -0.01140 0.00000 0.00098 -0.00022 0.00075 -0.01064 D13 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D14 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D15 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D16 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04543 D17 1.09108 0.00000 -0.00084 0.00014 -0.00071 1.09037 D18 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D19 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00359 D20 0.07932 0.00001 -0.00067 0.00041 -0.00026 0.07906 D21 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D22 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D23 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D24 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 D25 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 D26 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D27 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D28 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D29 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002958 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385930 1.014594 -1.215263 2 6 0 -1.987538 -0.205330 -0.465227 3 1 0 -2.146898 1.779296 -1.324707 4 1 0 -0.585070 1.433520 -0.611064 5 1 0 -2.480884 0.152986 0.434300 6 1 0 -2.737285 -0.674114 -1.091609 7 6 0 -0.926681 -1.207280 -0.079944 8 6 0 -0.864144 -2.447440 -0.517191 9 1 0 -0.176542 -0.843997 0.602551 10 1 0 -0.083515 -3.117413 -0.210511 11 1 0 -1.593843 -2.844726 -1.198492 12 6 0 -0.851838 0.629257 -2.572320 13 6 0 -1.266388 1.143463 -3.710911 14 1 0 -0.091742 -0.131027 -2.572626 15 1 0 -0.860801 0.829479 -4.653928 16 1 0 -2.027894 1.900981 -3.749275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553288 0.000000 3 H 1.084353 2.168604 0.000000 4 H 1.087167 2.161947 1.751615 0.000000 5 H 2.159249 1.086706 2.418788 2.515286 0.000000 6 H 2.166376 1.083620 2.534188 3.050422 1.754490 7 C 2.537042 1.509227 3.458034 2.715255 2.128455 8 C 3.570048 2.508340 4.490305 3.892112 3.206462 9 H 2.867303 2.197215 3.805035 2.612822 2.516402 10 H 4.447392 3.488611 5.429249 4.595975 4.105931 11 H 3.864952 2.767505 4.658688 4.434645 3.526915 12 C 1.508423 2.534993 2.134551 2.136476 3.452592 13 C 2.501830 3.588003 2.621746 3.187064 4.431571 14 H 2.197681 2.835612 3.070880 2.557128 3.851009 15 H 3.483453 4.459326 3.693225 4.097029 5.382600 16 H 2.760256 3.901685 2.430534 3.485488 4.556642 6 7 8 9 10 6 H 0.000000 7 C 2.141500 0.000000 8 C 2.642594 1.316469 0.000000 9 H 3.075134 1.077257 2.073076 0.000000 10 H 3.713293 2.092028 1.073451 2.416224 0.000000 11 H 2.455696 2.092243 1.074462 3.042271 1.825255 12 C 2.728770 3.096838 3.699969 3.564591 4.495108 13 C 3.511106 4.338815 4.822471 4.872752 5.639774 14 H 3.080139 2.840582 3.191737 3.255344 3.807644 15 H 4.297918 5.007400 5.277386 5.558714 5.993837 16 H 3.767962 4.933351 5.541611 5.468162 6.441098 11 12 13 14 15 11 H 0.000000 12 C 3.808743 0.000000 13 C 4.724946 1.316301 0.000000 14 H 3.392449 1.075072 2.073599 0.000000 15 H 5.096780 2.091235 1.073485 2.417818 0.000000 16 H 5.405241 2.094186 1.074801 3.043394 1.824452 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 -0.702767 0.958082 -0.262641 2 6 0 0.659636 0.916354 0.482222 3 1 0 -1.362661 1.659562 0.235643 4 1 0 -0.535784 1.325797 -1.272014 5 1 0 1.009946 1.936311 0.616016 6 1 0 0.515199 0.482623 1.464693 7 6 0 1.697132 0.135602 -0.287059 8 6 0 2.275855 -0.969784 0.132812 9 1 0 1.955961 0.539906 -1.251439 10 1 0 3.007666 -1.485971 -0.459050 11 1 0 2.043101 -1.402654 1.088279 12 6 0 -1.352514 -0.402137 -0.317171 13 6 0 -2.537861 -0.683407 0.181314 14 1 0 -0.772748 -1.174266 -0.789895 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142842 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648898502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche linkage.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000018 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000009067 -0.000008216 0.000016111 2 6 0.000009681 0.000022702 -0.000012275 3 1 0.000001316 0.000009904 0.000000935 4 1 0.000000044 0.000006631 -0.000005843 5 1 -0.000003109 -0.000006408 -0.000000484 6 1 -0.000006725 -0.000006443 0.000004957 7 6 0.000005208 -0.000003033 0.000001819 8 6 0.000005432 -0.000004183 -0.000004196 9 1 -0.000004421 -0.000000262 0.000004604 10 1 0.000001277 0.000000886 -0.000003664 11 1 -0.000006393 -0.000004810 0.000004221 12 6 0.000002658 -0.000013090 0.000001721 13 6 -0.000010431 -0.000007569 -0.000008608 14 1 0.000009031 0.000001353 0.000000818 15 1 0.000003097 0.000004642 0.000001741 16 1 0.000002402 0.000007897 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022702 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011041 RMS 0.000004316 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 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.21D-01 Trust test= 7.21D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01293 0.01762 Eigenvalues --- 0.02692 0.02961 0.03055 0.04091 0.04350 Eigenvalues --- 0.04582 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12633 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21423 Eigenvalues --- 0.21962 0.22275 0.27556 0.29051 0.30871 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.82618658D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81143 0.16530 0.02210 0.00030 0.00087 Iteration 1 RMS(Cart)= 0.00029837 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R2 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R3 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R4 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R5 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R8 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R12 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R13 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A2 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A3 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A4 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A5 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A6 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A7 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A8 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A9 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A10 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A11 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A12 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A13 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A14 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A15 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A16 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A17 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A18 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 A19 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A20 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A21 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A22 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A23 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A24 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 D1 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D2 1.17027 0.00000 -0.00023 -0.00005 -0.00029 1.16999 D3 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D4 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D5 -3.06954 0.00000 -0.00021 -0.00011 -0.00032 -3.06986 D6 -0.93403 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D7 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D8 -0.95381 0.00000 -0.00024 -0.00012 -0.00035 -0.95416 D9 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D10 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D11 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D12 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D13 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D14 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D15 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D16 -2.04543 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D17 1.09037 0.00000 0.00008 -0.00033 -0.00025 1.09012 D18 2.14379 -0.00001 0.00005 -0.00035 -0.00030 2.14349 D19 -1.00359 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D20 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D21 -3.06832 0.00000 0.00011 -0.00030 -0.00020 -3.06852 D22 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D23 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D24 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 D25 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 D26 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D27 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D28 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D29 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.790877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.317 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6383 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.7724 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5361 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7446 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7306 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4556 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.185 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.8651 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.8796 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.0685 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.2859 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.0298 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.2978 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6716 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.844 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7802 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3756 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.5336 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5469 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9128 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.777 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2624 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -50.2591 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 67.0517 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -170.5926 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 66.8173 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -175.8719 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -53.5162 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -171.9601 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -54.6493 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 67.7064 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 120.8443 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -58.2096 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -0.6098 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -179.6638 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -118.5679 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 62.3781 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -117.1947 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 62.4735 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 122.8301 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -57.5017 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 4.5299 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -175.8019 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.8529 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.3294 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1981 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9841 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.4261 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.6497 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4109 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385930 1.014594 -1.215263 2 6 0 -1.987538 -0.205330 -0.465227 3 1 0 -2.146898 1.779296 -1.324707 4 1 0 -0.585070 1.433520 -0.611064 5 1 0 -2.480884 0.152986 0.434300 6 1 0 -2.737285 -0.674114 -1.091609 7 6 0 -0.926681 -1.207280 -0.079944 8 6 0 -0.864144 -2.447440 -0.517191 9 1 0 -0.176542 -0.843997 0.602551 10 1 0 -0.083515 -3.117413 -0.210511 11 1 0 -1.593843 -2.844726 -1.198492 12 6 0 -0.851838 0.629257 -2.572320 13 6 0 -1.266388 1.143463 -3.710911 14 1 0 -0.091742 -0.131027 -2.572626 15 1 0 -0.860801 0.829479 -4.653928 16 1 0 -2.027894 1.900981 -3.749275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553288 0.000000 3 H 1.084353 2.168604 0.000000 4 H 1.087167 2.161947 1.751615 0.000000 5 H 2.159249 1.086706 2.418788 2.515286 0.000000 6 H 2.166376 1.083620 2.534188 3.050422 1.754490 7 C 2.537042 1.509227 3.458034 2.715255 2.128455 8 C 3.570048 2.508340 4.490305 3.892112 3.206462 9 H 2.867303 2.197215 3.805035 2.612822 2.516402 10 H 4.447392 3.488611 5.429249 4.595975 4.105931 11 H 3.864952 2.767505 4.658688 4.434645 3.526915 12 C 1.508423 2.534993 2.134551 2.136476 3.452592 13 C 2.501830 3.588003 2.621746 3.187064 4.431571 14 H 2.197681 2.835612 3.070880 2.557128 3.851009 15 H 3.483453 4.459326 3.693225 4.097029 5.382600 16 H 2.760256 3.901685 2.430534 3.485488 4.556642 6 7 8 9 10 6 H 0.000000 7 C 2.141500 0.000000 8 C 2.642594 1.316469 0.000000 9 H 3.075134 1.077257 2.073076 0.000000 10 H 3.713293 2.092028 1.073451 2.416224 0.000000 11 H 2.455696 2.092243 1.074462 3.042271 1.825255 12 C 2.728770 3.096838 3.699969 3.564591 4.495108 13 C 3.511106 4.338815 4.822471 4.872752 5.639774 14 H 3.080139 2.840582 3.191737 3.255344 3.807644 15 H 4.297918 5.007400 5.277386 5.558714 5.993837 16 H 3.767962 4.933351 5.541611 5.468162 6.441098 11 12 13 14 15 11 H 0.000000 12 C 3.808743 0.000000 13 C 4.724946 1.316301 0.000000 14 H 3.392449 1.075072 2.073599 0.000000 15 H 5.096780 2.091235 1.073485 2.417818 0.000000 16 H 5.405241 2.094186 1.074801 3.043394 1.824452 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 -0.702767 0.958082 -0.262641 2 6 0 0.659636 0.916354 0.482222 3 1 0 -1.362661 1.659562 0.235643 4 1 0 -0.535784 1.325797 -1.272014 5 1 0 1.009946 1.936311 0.616016 6 1 0 0.515199 0.482623 1.464693 7 6 0 1.697132 0.135602 -0.287059 8 6 0 2.275855 -0.969784 0.132812 9 1 0 1.955961 0.539906 -1.251439 10 1 0 3.007666 -1.485971 -0.459050 11 1 0 2.043101 -1.402654 1.088279 12 6 0 -1.352514 -0.402137 -0.317171 13 6 0 -2.537861 -0.683407 0.181314 14 1 0 -0.772748 -1.174266 -0.789895 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142842 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462640 0.248858 0.393966 0.383744 -0.044837 -0.041349 2 C 0.248858 5.455974 -0.037512 -0.048720 0.386857 0.388730 3 H 0.393966 -0.037512 0.491675 -0.023279 -0.002193 -0.000743 4 H 0.383744 -0.048720 -0.023279 0.514251 -0.000456 0.003158 5 H -0.044837 0.386857 -0.002193 -0.000456 0.503813 -0.021915 6 H -0.041349 0.388730 -0.000743 0.003158 -0.021915 0.489408 7 C -0.091485 0.270155 0.003526 -0.001455 -0.048691 -0.048850 8 C 0.000615 -0.078906 -0.000048 0.000181 0.001061 0.001849 9 H 0.000038 -0.040629 -0.000037 0.001979 -0.000655 0.002209 10 H -0.000071 0.002579 0.000001 0.000000 -0.000063 0.000054 11 H 0.000001 -0.001786 0.000000 0.000006 0.000055 0.002247 12 C 0.265652 -0.090468 -0.050614 -0.048365 0.004085 -0.000314 13 C -0.080365 0.000539 0.001973 0.000665 -0.000026 0.000863 14 H -0.039533 -0.001727 0.002173 -0.000048 0.000020 0.000339 15 H 0.002671 -0.000070 0.000058 -0.000066 0.000001 -0.000011 16 H -0.001840 0.000012 0.002396 0.000083 -0.000001 0.000046 7 8 9 10 11 12 1 C -0.091485 0.000615 0.000038 -0.000071 0.000001 0.265652 2 C 0.270155 -0.078906 -0.040629 0.002579 -0.001786 -0.090468 3 H 0.003526 -0.000048 -0.000037 0.000001 0.000000 -0.050614 4 H -0.001455 0.000181 0.001979 0.000000 0.000006 -0.048365 5 H -0.048691 0.001061 -0.000655 -0.000063 0.000055 0.004085 6 H -0.048850 0.001849 0.002209 0.000054 0.002247 -0.000314 7 C 5.288902 0.541970 0.397758 -0.051578 -0.054380 -0.000164 8 C 0.541970 5.195661 -0.041058 0.395995 0.399409 0.000109 9 H 0.397758 -0.041058 0.460400 -0.002096 0.002299 0.000154 10 H -0.051578 0.395995 -0.002096 0.466342 -0.021369 0.000002 11 H -0.054380 0.399409 0.002299 -0.021369 0.464953 0.000067 12 C -0.000164 0.000109 0.000154 0.000002 0.000067 5.290726 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544567 14 H 0.004260 0.001675 0.000078 0.000035 0.000050 0.394985 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051774 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054822 13 14 15 16 1 C -0.080365 -0.039533 0.002671 -0.001840 2 C 0.000539 -0.001727 -0.000070 0.000012 3 H 0.001973 0.002173 0.000058 0.002396 4 H 0.000665 -0.000048 -0.000066 0.000083 5 H -0.000026 0.000020 0.000001 -0.000001 6 H 0.000863 0.000339 -0.000011 0.000046 7 C 0.000198 0.004260 0.000001 -0.000001 8 C 0.000054 0.001675 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544567 0.394985 -0.051774 -0.054822 13 C 5.195735 -0.038969 0.396779 0.399799 14 H -0.038969 0.441876 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467841 -0.021971 16 H 0.399799 0.002189 -0.021971 0.472545 Mulliken charges: 1 1 C -0.458705 2 C -0.453886 3 H 0.218662 4 H 0.218323 5 H 0.222947 6 H 0.224278 7 C -0.210166 8 C -0.418568 9 H 0.219561 10 H 0.210168 11 H 0.208445 12 C -0.203826 13 C -0.421817 14 H 0.234537 15 H 0.208481 16 H 0.201566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021720 2 C -0.006662 7 C 0.009396 8 C 0.000045 12 C 0.030711 13 C -0.011770 Electronic spatial extent (au): = 772.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4655 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8358 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2196 XXXZ= -30.3017 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648898502D+02 E-N=-9.735466230950D+02 KE= 2.312811561629D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RHF|3-21G|C6H10|IR511|02-Dec-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.385 9295897,1.0145938441,-1.215263459|C,-1.9875384739,-0.2053304937,-0.465 2267441|H,-2.1468982289,1.7792959094,-1.3247070301|H,-0.5850700884,1.4 335195216,-0.6110641756|H,-2.4808842511,0.1529858973,0.4343002382|H,-2 .7372854973,-0.6741135291,-1.09160927|C,-0.9266807568,-1.2072803392,-0 .0799443332|C,-0.8641435116,-2.4474397761,-0.5171906608|H,-0.176541769 8,-0.8439974681,0.6025506855|H,-0.0835149737,-3.1174129028,-0.21051064 81|H,-1.5938428513,-2.844725561,-1.1984924585|C,-0.8518384665,0.629256 5949,-2.5723198829|C,-1.2663879051,1.1434629232,-3.7109106712|H,-0.091 74173,-0.1310274521,-2.5726257582|H,-0.8608006657,0.8294787135,-4.6539 283007|H,-2.0278942403,1.9009814182,-3.7492747113||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6926612|RMSD=4.874e-009|RMSF=7.018e-006|Dipole =-0.0224974,0.0358016,0.1271177|Quadrupole=0.0430217,-0.0393549,-0.003 6668,-1.4429109,0.8879474,1.0045683|PG=C01 [X(C6H10)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:58:08 2013.