Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3624. 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 17-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\ga uche_3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- gauche 3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.21674 -0.7777 -3.67664 H -4.71352 -1.72083 -3.7233 H -6.25761 -0.74032 -3.4315 C -4.54031 0.36962 -3.92698 H -3.49944 0.33223 -4.17212 C -2.34781 3.83591 -2.12267 H -2.14381 3.83843 -3.17304 C -1.33156 3.74728 -1.23051 H -1.53858 3.68652 -0.18249 H -0.31868 3.73802 -1.57532 C -4.80739 1.8817 -3.87697 H -4.64298 2.30708 -4.84492 H -5.85509 1.88388 -3.65969 C -3.46328 3.16522 -3.37928 H -3.82756 4.09893 -3.75397 H -3.66585 3.09822 -2.33077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,11) 1.5363 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,14) 1.8092 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.924 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,11) 137.7721 estimate D2E/DX2 ! ! A6 A(5,4,11) 102.1784 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.2269 estimate D2E/DX2 ! ! A8 A(7,6,14) 55.7082 estimate D2E/DX2 ! ! A9 A(8,6,14) 153.5539 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.5806 estimate D2E/DX2 ! ! A14 A(4,11,13) 100.3021 estimate D2E/DX2 ! ! A15 A(4,11,14) 122.927 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 82.036 estimate D2E/DX2 ! ! A18 A(13,11,14) 129.0617 estimate D2E/DX2 ! ! A19 A(6,14,11) 149.0599 estimate D2E/DX2 ! ! A20 A(6,14,15) 97.4481 estimate D2E/DX2 ! ! A21 A(6,14,16) 57.2695 estimate D2E/DX2 ! ! A22 A(11,14,15) 104.6982 estimate D2E/DX2 ! ! A23 A(11,14,16) 94.5573 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -174.4025 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,11) 5.5975 estimate D2E/DX2 ! ! D5 D(1,4,11,12) -121.6437 estimate D2E/DX2 ! ! D6 D(1,4,11,13) -6.5407 estimate D2E/DX2 ! ! D7 D(1,4,11,14) 145.1946 estimate D2E/DX2 ! ! D8 D(5,4,11,12) 63.3195 estimate D2E/DX2 ! ! D9 D(5,4,11,13) 178.4224 estimate D2E/DX2 ! ! D10 D(5,4,11,14) -29.8422 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -176.3819 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 3.6181 estimate D2E/DX2 ! ! D13 D(14,6,8,9) -103.4063 estimate D2E/DX2 ! ! D14 D(14,6,8,10) 76.5937 estimate D2E/DX2 ! ! D15 D(7,6,14,11) 148.991 estimate D2E/DX2 ! ! D16 D(7,6,14,15) -75.3014 estimate D2E/DX2 ! ! D17 D(7,6,14,16) 176.302 estimate D2E/DX2 ! ! D18 D(8,6,14,11) 59.1503 estimate D2E/DX2 ! ! D19 D(8,6,14,15) -165.1421 estimate D2E/DX2 ! ! D20 D(8,6,14,16) 86.4612 estimate D2E/DX2 ! ! D21 D(4,11,14,6) -64.479 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 161.2342 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -87.259 estimate D2E/DX2 ! ! D24 D(12,11,14,6) -172.6926 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 53.0206 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 164.5274 estimate D2E/DX2 ! ! D27 D(13,11,14,6) 78.6483 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -55.6385 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 55.8683 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 -5.216739 -0.777702 -3.676644 2 1 0 -4.713516 -1.720830 -3.723296 3 1 0 -6.257607 -0.740315 -3.431500 4 6 0 -4.540312 0.369620 -3.926975 5 1 0 -3.499444 0.332234 -4.172119 6 6 0 -2.347811 3.835915 -2.122669 7 1 0 -2.143809 3.838429 -3.173039 8 6 0 -1.331559 3.747277 -1.230513 9 1 0 -1.538579 3.686516 -0.182491 10 1 0 -0.318679 3.738023 -1.575315 11 6 0 -4.807387 1.881697 -3.876973 12 1 0 -4.642983 2.307081 -4.844919 13 1 0 -5.855092 1.883880 -3.659694 14 6 0 -3.463284 3.165220 -3.379285 15 1 0 -3.827556 4.098930 -3.753973 16 1 0 -3.665848 3.098222 -2.330772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 5.650756 6.247878 6.159662 4.480824 4.219275 7 H 5.568230 6.149109 6.160766 4.283022 3.889642 8 C 6.446209 6.895781 7.017748 5.382896 5.001529 9 H 6.757751 7.201175 7.240312 5.833812 5.568961 10 H 6.985581 7.329904 7.666277 5.890554 5.334796 11 C 2.698167 3.607025 3.029280 1.536296 2.049064 12 H 3.348126 4.181755 3.727115 2.146373 2.379151 13 H 2.737115 3.781689 2.664675 2.023133 2.866925 14 C 4.325466 5.055186 4.802517 3.045543 2.942057 15 H 5.071227 5.886890 5.424705 3.800750 3.804011 16 H 4.386276 5.124451 4.760587 3.279912 3.327002 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.107479 0.000000 9 H 2.107479 3.054957 1.070000 0.000000 10 H 2.103938 2.427736 1.070000 1.852234 0.000000 11 C 3.598064 3.379196 4.750318 5.252777 5.375134 12 H 3.875022 3.374327 5.109171 5.768744 5.606916 13 H 4.298128 4.222643 5.462190 5.828612 6.199544 14 C 1.809197 1.495581 3.082250 3.767722 3.670279 15 H 2.218102 1.800097 3.566723 4.262040 4.145965 16 H 1.524703 1.890482 2.660967 3.080012 3.490501 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.923990 2.067892 2.727857 0.000000 15 H 2.427203 2.250734 3.004369 1.070000 0.000000 16 H 2.274595 2.810985 2.834334 1.070000 1.747303 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 -3.184228 -0.847511 0.133300 2 1 0 -3.574252 -1.690609 -0.397705 3 1 0 -3.679791 -0.496453 1.014252 4 6 0 -2.064751 -0.222794 -0.306093 5 1 0 -1.569188 -0.573852 -1.187045 6 6 0 2.382703 0.122052 0.117009 7 1 0 2.104296 0.637651 -0.778283 8 6 0 3.261338 -0.908450 0.065693 9 1 0 3.495692 -1.461133 0.951423 10 1 0 3.722294 -1.170300 -0.863745 11 6 0 -1.129661 0.901149 0.165676 12 1 0 -1.099683 1.675887 -0.571740 13 1 0 -1.664906 1.247282 1.025097 14 6 0 0.766957 0.888362 -0.157453 15 1 0 1.071681 1.905546 -0.025625 16 1 0 0.999705 0.329136 0.724588 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0148593 1.0847969 0.9890285 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 194.5591971857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720810. 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) = -231.254035931 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0026 ********************************************************************** 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 -- -11.24231 -11.21093 -11.21059 -11.17985 -11.17119 Alpha occ. eigenvalues -- -11.16729 -1.08311 -1.05192 -0.97407 -0.91890 Alpha occ. eigenvalues -- -0.76289 -0.73571 -0.66277 -0.64501 -0.59835 Alpha occ. eigenvalues -- -0.58657 -0.58223 -0.54376 -0.45717 -0.43830 Alpha occ. eigenvalues -- -0.40457 -0.33896 -0.26219 Alpha virt. eigenvalues -- 0.02537 0.16297 0.21169 0.25494 0.29145 Alpha virt. eigenvalues -- 0.30822 0.32309 0.32940 0.35040 0.35922 Alpha virt. eigenvalues -- 0.36192 0.37782 0.39531 0.47061 0.50091 Alpha virt. eigenvalues -- 0.57084 0.59256 0.88087 0.89597 0.92744 Alpha virt. eigenvalues -- 0.93586 0.97192 0.99135 0.99805 1.02942 Alpha virt. eigenvalues -- 1.05629 1.07172 1.10087 1.10257 1.13253 Alpha virt. eigenvalues -- 1.19036 1.26334 1.28847 1.30729 1.32549 Alpha virt. eigenvalues -- 1.35190 1.35763 1.37273 1.39651 1.40140 Alpha virt. eigenvalues -- 1.42016 1.50288 1.51503 1.57127 1.64138 Alpha virt. eigenvalues -- 1.68527 1.74892 1.91428 2.01995 2.09682 Alpha virt. eigenvalues -- 2.31489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205907 0.397751 0.390805 0.540921 -0.045645 0.000006 2 H 0.397751 0.442011 -0.018733 -0.049048 -0.002600 0.000000 3 H 0.390805 -0.018733 0.471182 -0.055770 0.002503 0.000000 4 C 0.540921 -0.049048 -0.055770 5.275993 0.379960 0.000158 5 H -0.045645 -0.002600 0.002503 0.379960 0.484930 -0.000002 6 C 0.000006 0.000000 0.000000 0.000158 -0.000002 5.633164 7 H 0.000000 0.000000 0.000000 -0.000049 -0.000051 0.346921 8 C 0.000000 0.000000 0.000000 0.000018 -0.000013 0.493718 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.063791 10 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.056940 11 C -0.040964 0.001570 -0.000679 0.287160 -0.065244 -0.015516 12 H 0.000478 -0.000031 -0.000020 -0.047328 -0.001699 0.001200 13 H -0.000984 -0.000066 0.002526 -0.085850 0.006373 0.000156 14 C -0.000040 -0.000009 -0.000001 -0.021067 0.006699 -0.041218 15 H -0.000003 0.000000 0.000000 0.000792 -0.000032 -0.042785 16 H 0.000026 0.000000 -0.000001 0.000236 -0.000467 0.101179 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 -0.040964 0.000478 2 H 0.000000 0.000000 0.000000 0.000000 0.001570 -0.000031 3 H 0.000000 0.000000 0.000000 0.000000 -0.000679 -0.000020 4 C -0.000049 0.000018 0.000000 0.000000 0.287160 -0.047328 5 H -0.000051 -0.000013 0.000000 0.000001 -0.065244 -0.001699 6 C 0.346921 0.493718 -0.063791 -0.056940 -0.015516 0.001200 7 H 0.395585 -0.040417 0.002428 -0.004513 0.006031 -0.000742 8 C -0.040417 5.191070 0.384302 0.391819 -0.000184 0.000002 9 H 0.002428 0.384302 0.472985 -0.023640 0.000013 0.000000 10 H -0.004513 0.391819 -0.023640 0.432918 -0.000011 0.000001 11 C 0.006031 -0.000184 0.000013 -0.000011 5.301738 0.375057 12 H -0.000742 0.000002 0.000000 0.000001 0.375057 0.477336 13 H -0.000044 -0.000002 0.000000 0.000000 0.351351 -0.028746 14 C -0.092208 -0.012978 -0.000947 0.002600 0.236943 -0.045751 15 H -0.008726 0.001436 -0.000011 -0.000046 -0.025560 -0.000813 16 H -0.021260 -0.002357 0.000413 0.000093 0.002229 0.000888 13 14 15 16 1 C -0.000984 -0.000040 -0.000003 0.000026 2 H -0.000066 -0.000009 0.000000 0.000000 3 H 0.002526 -0.000001 0.000000 -0.000001 4 C -0.085850 -0.021067 0.000792 0.000236 5 H 0.006373 0.006699 -0.000032 -0.000467 6 C 0.000156 -0.041218 -0.042785 0.101179 7 H -0.000044 -0.092208 -0.008726 -0.021260 8 C -0.000002 -0.012978 0.001436 -0.002357 9 H 0.000000 -0.000947 -0.000011 0.000413 10 H 0.000000 0.002600 -0.000046 0.000093 11 C 0.351351 0.236943 -0.025560 0.002229 12 H -0.028746 -0.045751 -0.000813 0.000888 13 H 0.561565 -0.009247 0.000072 -0.002232 14 C -0.009247 6.185383 0.369718 0.164214 15 H 0.000072 0.369718 0.520460 -0.037629 16 H -0.002232 0.164214 -0.037629 0.475664 Mulliken charges: 1 1 C -0.448255 2 H 0.229155 3 H 0.208188 4 C -0.226127 5 H 0.235288 6 C -0.356249 7 H 0.417045 8 C -0.406415 9 H 0.228248 10 H 0.257717 11 C -0.413933 12 H 0.270168 13 H 0.205128 14 C -0.742091 15 H 0.223126 16 H 0.319006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010912 4 C 0.009161 6 C 0.060795 8 C 0.079551 11 C 0.061362 14 C -0.199958 Electronic spatial extent (au): = 1168.1690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7984 Y= -0.3811 Z= 0.8450 Tot= 1.2234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9965 YY= -38.3892 ZZ= -40.3321 XY= -2.3104 XZ= -1.4962 YZ= 0.7586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9094 YY= -0.4833 ZZ= -2.4262 XY= -2.3104 XZ= -1.4962 YZ= 0.7586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8871 YYY= 0.3345 ZZZ= 0.6878 XYY= 0.5880 XXY= -19.7786 XXZ= 0.4616 XZZ= 1.2574 YZZ= -2.8441 YYZ= -2.4520 XYZ= -2.7650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.6468 YYYY= -203.1430 ZZZZ= -74.8054 XXXY= -28.7158 XXXZ= -44.9629 YYYX= -0.4032 YYYZ= 0.1548 ZZZX= -5.1253 ZZZY= 1.0694 XXYY= -237.4175 XXZZ= -227.4422 YYZZ= -46.4855 XXYZ= 7.0131 YYXZ= 4.0780 ZZXY= -7.2281 N-N= 1.945591971857D+02 E-N=-9.258211570256D+02 KE= 2.306519456459D+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 0.010345720 0.061384868 -0.006305230 2 1 -0.002082076 -0.000867807 -0.003713344 3 1 -0.003375177 -0.005796655 0.003775803 4 6 0.045878355 -0.004089796 0.012866937 5 1 0.007855699 -0.020573106 -0.002665033 6 6 0.086177578 -0.026566516 -0.035639022 7 1 0.051433318 0.031949135 0.015994671 8 6 -0.073958197 -0.003240163 0.003772096 9 1 0.008230078 -0.017680225 0.005174742 10 1 0.002388784 0.024523489 -0.001547835 11 6 -0.004941454 -0.015373348 -0.004675182 12 1 -0.003422502 -0.003635993 -0.010390311 13 1 -0.009875988 0.035579262 0.021458091 14 6 -0.069198681 -0.069925861 -0.081420969 15 1 -0.012052840 0.002781033 -0.003632058 16 1 -0.033402614 0.011531683 0.086946645 ------------------------------------------------------------------- Cartesian Forces: Max 0.086946645 RMS 0.033581141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090802097 RMS 0.025788281 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 --- 0.00230 0.00230 0.00286 0.00659 0.01393 Eigenvalues --- 0.01720 0.02060 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.04041 0.05468 0.10354 0.10448 Eigenvalues --- 0.13640 0.13862 0.14519 0.14971 0.15727 Eigenvalues --- 0.15977 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21125 0.21387 0.21676 0.22011 0.28850 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=-1.41053413D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.08821507 RMS(Int)= 0.00476136 Iteration 2 RMS(Cart)= 0.00485685 RMS(Int)= 0.00118425 Iteration 3 RMS(Cart)= 0.00002022 RMS(Int)= 0.00118412 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00118412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00005 0.00000 -0.00005 -0.00005 2.02196 R2 2.02201 0.00395 0.00000 0.00388 0.00388 2.02589 R3 2.56096 -0.04992 0.00000 -0.03707 -0.03707 2.52389 R4 2.02201 0.00897 0.00000 0.00883 0.00883 2.03083 R5 2.90318 -0.01952 0.00000 -0.02296 -0.02296 2.88022 R6 2.02201 -0.00582 0.00000 -0.00573 -0.00573 2.01628 R7 2.56096 -0.04286 0.00000 -0.03183 -0.03183 2.52913 R8 3.41889 0.04062 0.00000 0.07395 0.07395 3.49284 R9 2.02201 0.00448 0.00000 0.00441 0.00441 2.02642 R10 2.02201 0.00255 0.00000 0.00251 0.00251 2.02451 R11 2.02201 0.00743 0.00000 0.00731 0.00731 2.02932 R12 2.02201 0.01410 0.00000 0.01388 0.01388 2.03588 R13 3.63581 -0.06199 0.00000 -0.12755 -0.12755 3.50826 R14 2.02201 0.00780 0.00000 0.00768 0.00768 2.02968 R15 2.02201 0.09080 0.00000 0.08935 0.08935 2.11136 A1 2.09241 -0.00501 0.00000 -0.00840 -0.00841 2.08401 A2 2.09836 -0.00240 0.00000 -0.00403 -0.00403 2.09433 A3 2.09241 0.00741 0.00000 0.01243 0.01243 2.10484 A4 2.09241 0.00302 0.00000 -0.00141 -0.00141 2.09101 A5 2.40458 -0.04725 0.00000 -0.06602 -0.06602 2.33856 A6 1.78335 0.04422 0.00000 0.06771 0.06771 1.85106 A7 2.09836 -0.05021 0.00000 -0.08634 -0.09028 2.00808 A8 0.97229 0.06932 0.00000 0.13096 0.13002 1.10231 A9 2.68002 0.03685 0.00000 0.05989 0.06312 2.74314 A10 2.09836 0.01486 0.00000 0.02494 0.02488 2.12324 A11 2.09241 -0.00988 0.00000 -0.01658 -0.01664 2.07578 A12 2.09241 -0.00498 0.00000 -0.00836 -0.00841 2.08400 A13 1.91254 -0.00526 0.00000 -0.00519 -0.00488 1.90766 A14 1.75060 0.05387 0.00000 0.08580 0.08460 1.83520 A15 2.14548 -0.04015 0.00000 -0.05762 -0.05809 2.08739 A16 1.91063 -0.00708 0.00000 -0.00485 -0.00478 1.90585 A17 1.43180 0.01861 0.00000 0.03150 0.03226 1.46406 A18 2.25255 -0.02421 0.00000 -0.05134 -0.05101 2.20154 A19 2.60159 -0.02834 0.00000 -0.04180 -0.04195 2.55963 A20 1.70079 0.02032 0.00000 0.03424 0.03417 1.73496 A21 0.99954 -0.00746 0.00000 -0.00805 -0.00779 0.99175 A22 1.82733 -0.00057 0.00000 -0.00533 -0.00523 1.82210 A23 1.65034 -0.01666 0.00000 -0.02458 -0.02443 1.62590 A24 1.91063 -0.00244 0.00000 -0.01444 -0.01456 1.89607 D1 0.00000 -0.00221 0.00000 -0.00642 -0.00640 -0.00640 D2 -3.04390 -0.00504 0.00000 -0.01539 -0.01541 -3.05931 D3 3.14159 -0.00073 0.00000 -0.00197 -0.00195 3.13965 D4 0.09769 -0.00356 0.00000 -0.01093 -0.01096 0.08674 D5 -2.12308 -0.00377 0.00000 -0.00609 -0.00642 -2.12950 D6 -0.11416 0.01210 0.00000 0.02756 0.02869 -0.08547 D7 2.53412 -0.00786 0.00000 -0.01955 -0.02041 2.51372 D8 1.10513 -0.00560 0.00000 -0.01270 -0.01298 1.09215 D9 3.11406 0.01027 0.00000 0.02096 0.02213 3.13618 D10 -0.52085 -0.00969 0.00000 -0.02615 -0.02698 -0.54782 D11 -3.07844 -0.01451 0.00000 -0.01896 -0.01619 -3.09463 D12 0.06315 -0.00798 0.00000 0.00068 0.00345 0.06660 D13 -1.80478 0.04430 0.00000 0.10860 0.10583 -1.69895 D14 1.33681 0.05082 0.00000 0.12824 0.12547 1.46228 D15 2.60038 0.00109 0.00000 0.02076 0.02304 2.62342 D16 -1.31426 -0.00298 0.00000 0.01335 0.01526 -1.29900 D17 3.07705 0.01224 0.00000 0.05164 0.05389 3.13094 D18 1.03237 0.00485 0.00000 0.00115 -0.00087 1.03150 D19 -2.88227 0.00078 0.00000 -0.00627 -0.00864 -2.89092 D20 1.50903 0.01599 0.00000 0.03203 0.02999 1.53902 D21 -1.12537 0.00446 0.00000 0.01726 0.01661 -1.10876 D22 2.81407 0.00586 0.00000 0.01903 0.01814 2.83221 D23 -1.52296 -0.00203 0.00000 -0.00486 -0.00541 -1.52837 D24 -3.01405 0.00154 0.00000 0.00722 0.00724 -3.00682 D25 0.92538 0.00295 0.00000 0.00899 0.00877 0.93415 D26 2.87155 -0.00495 0.00000 -0.01490 -0.01479 2.85676 D27 1.37267 -0.00130 0.00000 -0.00551 -0.00474 1.36794 D28 -0.97107 0.00010 0.00000 -0.00374 -0.00320 -0.97428 D29 0.97509 -0.00779 0.00000 -0.02763 -0.02676 0.94833 Item Value Threshold Converged? Maximum Force 0.090802 0.000450 NO RMS Force 0.025788 0.000300 NO Maximum Displacement 0.312963 0.001800 NO RMS Displacement 0.089040 0.001200 NO Predicted change in Energy=-6.206447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.160850 -0.700017 -3.620000 2 1 0 -4.672243 -1.651350 -3.652719 3 1 0 -6.194159 -0.648391 -3.339092 4 6 0 -4.485056 0.408801 -3.932432 5 1 0 -3.449109 0.342490 -4.210524 6 6 0 -2.360925 3.739290 -2.133952 7 1 0 -2.043032 3.857834 -3.145542 8 6 0 -1.373302 3.681236 -1.232601 9 1 0 -1.570871 3.520903 -0.190892 10 1 0 -0.362750 3.816527 -1.561573 11 6 0 -4.820597 1.895348 -3.907624 12 1 0 -4.695398 2.303974 -4.892785 13 1 0 -5.861271 1.944541 -3.633319 14 6 0 -3.507572 3.124183 -3.446650 15 1 0 -3.883383 4.064023 -3.805924 16 1 0 -3.729686 3.044802 -2.354549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069973 0.000000 3 H 1.072055 1.849464 0.000000 4 C 1.335586 2.087463 2.095409 0.000000 5 H 2.089401 2.404704 3.045741 1.074672 0.000000 6 C 5.454848 6.058700 5.949604 4.340348 4.127293 7 H 5.542555 6.125446 6.129876 4.298663 3.933051 8 C 6.264230 6.721344 6.813489 5.261267 4.931960 9 H 6.516357 6.953773 6.976315 5.672458 5.457796 10 H 6.903482 7.269271 7.556480 5.850382 5.348971 11 C 2.633329 3.558940 2.946271 1.524148 2.093824 12 H 3.295541 4.145225 3.657418 2.134995 2.422011 13 H 2.735773 3.787426 2.630719 2.083731 2.952670 14 C 4.169878 4.919821 4.632670 2.926561 2.885262 15 H 4.935845 5.771591 5.269199 3.706570 3.768568 16 H 4.203959 4.962611 4.547816 3.163669 3.290268 6 7 8 9 10 6 C 0.000000 7 H 1.066969 0.000000 8 C 1.338359 2.034470 0.000000 9 H 2.108877 3.011049 1.072333 0.000000 10 H 2.079973 2.309548 1.071327 1.850869 0.000000 11 C 3.549087 3.485253 4.714763 5.197812 5.391408 12 H 3.888580 3.535871 5.131289 5.775066 5.670682 13 H 4.209709 4.298554 5.377864 5.722129 6.166863 14 C 1.848332 1.665470 3.125289 3.808958 3.731322 15 H 2.284474 1.966090 3.615111 4.325639 4.182490 16 H 1.550639 2.032607 2.686328 3.093310 3.544097 11 12 13 14 15 11 C 0.000000 12 H 1.073868 0.000000 13 H 1.077342 1.753485 0.000000 14 C 1.856493 2.043276 2.639375 0.000000 15 H 2.364712 2.222253 2.904141 1.074063 0.000000 16 H 2.218868 2.814973 2.718361 1.117283 1.780147 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 -3.056138 -0.889338 0.134661 2 1 0 -3.444996 -1.732920 -0.396376 3 1 0 -3.528029 -0.577488 1.045358 4 6 0 -1.995192 -0.232087 -0.340950 5 1 0 -1.530944 -0.556815 -1.254156 6 6 0 2.309182 0.094609 0.110992 7 1 0 2.189964 0.634380 -0.801618 8 6 0 3.207756 -0.896400 0.070094 9 1 0 3.381169 -1.533979 0.914676 10 1 0 3.778658 -1.041785 -0.824710 11 6 0 -1.142204 0.918772 0.179589 12 1 0 -1.162573 1.724775 -0.529733 13 1 0 -1.622763 1.235972 1.090145 14 6 0 0.683477 0.932232 -0.156970 15 1 0 0.979612 1.949926 0.016855 16 1 0 0.918614 0.331205 0.755060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6536681 1.1444362 1.0345297 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 196.1826027996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008091 0.000696 -0.005060 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720841. 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) = -231.316107321 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0030 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 0.003012787 0.038490007 -0.005362791 2 1 -0.002917748 -0.002151452 -0.002623966 3 1 -0.001669489 -0.004660280 0.003559285 4 6 0.037627045 0.007253137 0.009555473 5 1 0.002304221 -0.012113461 -0.001281499 6 6 0.073992120 -0.027844225 -0.069148366 7 1 0.030623938 0.029570349 0.018747737 8 6 -0.060130555 -0.007695174 0.017541545 9 1 0.008472302 -0.013553977 0.002079729 10 1 -0.000875383 0.019138523 0.001765964 11 6 0.014403304 -0.008575006 -0.006316013 12 1 -0.006708993 -0.004751377 -0.009491032 13 1 -0.000069406 0.025233524 0.018609973 14 6 -0.065061348 -0.061207555 -0.033668716 15 1 -0.003480232 0.003848714 0.002306055 16 1 -0.029522563 0.019018253 0.053726621 ------------------------------------------------------------------- Cartesian Forces: Max 0.073992120 RMS 0.027319273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059804750 RMS 0.018686749 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.21D-02 DEPred=-6.21D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0691D+00 Trust test= 1.00D+00 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16254923 RMS(Int)= 0.01932221 Iteration 2 RMS(Cart)= 0.02446132 RMS(Int)= 0.00700985 Iteration 3 RMS(Cart)= 0.00110952 RMS(Int)= 0.00698734 Iteration 4 RMS(Cart)= 0.00003794 RMS(Int)= 0.00698733 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00698733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02196 0.00066 -0.00010 0.00000 -0.00010 2.02185 R2 2.02589 0.00232 0.00777 0.00000 0.00777 2.03366 R3 2.52389 -0.02654 -0.07413 0.00000 -0.07413 2.44976 R4 2.03083 0.00330 0.01766 0.00000 0.01766 2.04849 R5 2.88022 -0.01777 -0.04592 0.00000 -0.04592 2.83431 R6 2.01628 -0.00537 -0.01145 0.00000 -0.01145 2.00483 R7 2.52913 -0.02427 -0.06365 0.00000 -0.06365 2.46548 R8 3.49284 0.01158 0.14791 0.00000 0.14791 3.64075 R9 2.02642 0.00249 0.00882 0.00000 0.00882 2.03523 R10 2.02451 0.00105 0.00501 0.00000 0.00501 2.02953 R11 2.02932 0.00612 0.01462 0.00000 0.01462 2.04394 R12 2.03588 0.00596 0.02775 0.00000 0.02775 2.06363 R13 3.50826 -0.05980 -0.25510 0.00000 -0.25510 3.25316 R14 2.02968 0.00381 0.01535 0.00000 0.01535 2.04504 R15 2.11136 0.05703 0.17871 0.00000 0.17871 2.29006 A1 2.08401 -0.00523 -0.01681 0.00000 -0.01683 2.06718 A2 2.09433 0.00018 -0.00806 0.00000 -0.00808 2.08625 A3 2.10484 0.00505 0.02485 0.00000 0.02484 2.12968 A4 2.09101 0.00512 -0.00281 0.00000 -0.00278 2.08823 A5 2.33856 -0.03454 -0.13203 0.00000 -0.13201 2.20655 A6 1.85106 0.02947 0.13542 0.00000 0.13544 1.98650 A7 2.00808 -0.03751 -0.18056 0.00000 -0.20133 1.80675 A8 1.10231 0.04960 0.26003 0.00000 0.24969 1.35200 A9 2.74314 0.03017 0.12624 0.00000 0.13399 2.87713 A10 2.12324 0.01159 0.04977 0.00000 0.04945 2.17269 A11 2.07578 -0.00676 -0.03327 0.00000 -0.03359 2.04219 A12 2.08400 -0.00492 -0.01683 0.00000 -0.01714 2.06686 A13 1.90766 -0.00505 -0.00976 0.00000 -0.00825 1.89942 A14 1.83520 0.03744 0.16920 0.00000 0.16014 1.99534 A15 2.08739 -0.02679 -0.11618 0.00000 -0.11800 1.96939 A16 1.90585 -0.00564 -0.00956 0.00000 -0.00964 1.89622 A17 1.46406 0.01870 0.06452 0.00000 0.06887 1.53293 A18 2.20154 -0.02086 -0.10203 0.00000 -0.09880 2.10274 A19 2.55963 -0.02515 -0.08391 0.00000 -0.08477 2.47487 A20 1.73496 0.01093 0.06834 0.00000 0.06776 1.80272 A21 0.99175 -0.00611 -0.01559 0.00000 -0.01398 0.97777 A22 1.82210 0.00776 -0.01045 0.00000 -0.00968 1.81242 A23 1.62590 -0.01365 -0.04887 0.00000 -0.04795 1.57795 A24 1.89607 -0.00661 -0.02912 0.00000 -0.02967 1.86641 D1 -0.00640 -0.00178 -0.01280 0.00000 -0.01274 -0.01914 D2 -3.05931 -0.00437 -0.03082 0.00000 -0.03088 -3.09019 D3 3.13965 -0.00087 -0.00389 0.00000 -0.00383 3.13582 D4 0.08674 -0.00345 -0.02191 0.00000 -0.02197 0.06477 D5 -2.12950 -0.00028 -0.01283 0.00000 -0.01483 -2.14433 D6 -0.08547 0.01063 0.05738 0.00000 0.06445 -0.02101 D7 2.51372 -0.00954 -0.04082 0.00000 -0.04602 2.46770 D8 1.09215 -0.00217 -0.02597 0.00000 -0.02788 1.06428 D9 3.13618 0.00874 0.04425 0.00000 0.05140 -3.09560 D10 -0.54782 -0.01143 -0.05395 0.00000 -0.05906 -0.60688 D11 -3.09463 -0.00921 -0.03238 0.00000 -0.01479 -3.10943 D12 0.06660 -0.00410 0.00689 0.00000 0.02446 0.09106 D13 -1.69895 0.03290 0.21167 0.00000 0.19410 -1.50485 D14 1.46228 0.03801 0.25094 0.00000 0.23335 1.69564 D15 2.62342 0.00291 0.04607 0.00000 0.06005 2.68347 D16 -1.29900 0.00353 0.03051 0.00000 0.04225 -1.25675 D17 3.13094 0.01823 0.10778 0.00000 0.12150 -3.03075 D18 1.03150 -0.00246 -0.00173 0.00000 -0.01404 1.01746 D19 -2.89092 -0.00184 -0.01729 0.00000 -0.03185 -2.92276 D20 1.53902 0.01286 0.05997 0.00000 0.04741 1.58643 D21 -1.10876 0.00598 0.03322 0.00000 0.02851 -1.08025 D22 2.83221 0.00553 0.03628 0.00000 0.03017 2.86238 D23 -1.52837 -0.00419 -0.01082 0.00000 -0.01505 -1.54341 D24 -3.00682 0.00339 0.01447 0.00000 0.01471 -2.99211 D25 0.93415 0.00295 0.01754 0.00000 0.01638 0.95053 D26 2.85676 -0.00678 -0.02957 0.00000 -0.02884 2.82792 D27 1.36794 -0.00037 -0.00947 0.00000 -0.00409 1.36385 D28 -0.97428 -0.00081 -0.00641 0.00000 -0.00243 -0.97670 D29 0.94833 -0.01054 -0.05351 0.00000 -0.04765 0.90068 Item Value Threshold Converged? Maximum Force 0.059805 0.000450 NO RMS Force 0.018687 0.000300 NO Maximum Displacement 0.542874 0.001800 NO RMS Displacement 0.179325 0.001200 NO Predicted change in Energy=-6.880110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.036222 -0.528376 -3.509120 2 1 0 -4.573688 -1.493147 -3.506795 3 1 0 -6.048468 -0.444433 -3.153535 4 6 0 -4.375031 0.496213 -3.949103 5 1 0 -3.355041 0.368640 -4.293246 6 6 0 -2.383317 3.533629 -2.171446 7 1 0 -1.870069 3.861068 -3.040289 8 6 0 -1.459124 3.540309 -1.250575 9 1 0 -1.613232 3.233626 -0.229731 10 1 0 -0.497093 3.928928 -1.527893 11 6 0 -4.846200 1.920039 -3.965510 12 1 0 -4.810078 2.287992 -4.981961 13 1 0 -5.856921 2.063871 -3.577851 14 6 0 -3.597037 3.041624 -3.584462 15 1 0 -3.993828 3.992973 -3.914043 16 1 0 -3.854855 2.941239 -2.404617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069918 0.000000 3 H 1.076164 1.843792 0.000000 4 C 1.296357 2.047597 2.078013 0.000000 5 H 2.060549 2.360053 3.035552 1.084015 0.000000 6 C 5.032611 5.643524 5.497528 4.043870 3.932358 7 H 5.432453 6.016211 6.000765 4.292205 3.996511 8 C 5.869486 6.334565 6.368792 5.005106 4.786631 9 H 6.051770 6.468835 6.461275 5.380956 5.268226 10 H 6.663071 7.066369 7.251673 5.717009 5.337668 11 C 2.497827 3.454637 2.774073 1.499850 2.176650 12 H 3.186273 4.065588 3.513246 2.113417 2.505069 13 H 2.719930 3.782078 2.551142 2.188922 3.105640 14 C 3.849914 4.639399 4.283435 2.686514 2.775929 15 H 4.657590 5.531690 4.948787 3.517651 3.699680 16 H 3.828026 4.625504 4.103120 2.938396 3.230325 6 7 8 9 10 6 C 0.000000 7 H 1.060908 0.000000 8 C 1.304676 1.864091 0.000000 9 H 2.110282 2.891173 1.076999 0.000000 10 H 2.031813 2.043773 1.073980 1.847819 0.000000 11 C 3.447917 3.671645 4.633403 5.112107 5.375160 12 H 3.916602 3.858537 5.169181 5.804975 5.764121 13 H 4.025430 4.406117 5.190057 5.530563 6.033947 14 C 1.926603 1.987468 3.204120 3.902123 3.824452 15 H 2.416896 2.300260 3.704550 4.451741 4.233789 16 H 1.603346 2.278055 2.725844 3.136956 3.608149 11 12 13 14 15 11 C 0.000000 12 H 1.081604 0.000000 13 H 1.092027 1.765682 0.000000 14 C 1.721499 1.998108 2.462340 0.000000 15 H 2.241927 2.171099 2.702882 1.082188 0.000000 16 H 2.112344 2.825222 2.480830 1.211850 1.844945 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 -2.773295 -0.977777 0.140820 2 1 0 -3.146668 -1.835120 -0.379066 3 1 0 -3.190507 -0.740569 1.104041 4 6 0 -1.849956 -0.250680 -0.406279 5 1 0 -1.453089 -0.528354 -1.376064 6 6 0 2.153176 0.048656 0.081796 7 1 0 2.338106 0.600082 -0.805478 8 6 0 3.094596 -0.854620 0.081313 9 1 0 3.204604 -1.621152 0.829814 10 1 0 3.834504 -0.787516 -0.694230 11 6 0 -1.175041 0.940684 0.205841 12 1 0 -1.313615 1.793177 -0.445251 13 1 0 -1.537578 1.200156 1.202718 14 6 0 0.505489 1.017522 -0.159501 15 1 0 0.777509 2.035843 0.085771 16 1 0 0.756912 0.340746 0.813813 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0654137 1.2874726 1.1412332 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 200.3893877161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.012442 0.000983 -0.013283 Ang= -2.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721172. 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) = -231.379475589 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0027 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 -0.015785079 -0.017059342 0.007043688 2 1 -0.004347745 -0.004867146 0.000469625 3 1 0.001776690 -0.002746919 0.002162945 4 6 0.025495399 0.027967961 -0.002176441 5 1 -0.007154554 0.002744019 0.000370693 6 6 0.040151477 -0.010939400 -0.111388967 7 1 -0.008656136 0.017849623 -0.006624145 8 6 -0.029772159 -0.018173767 0.060713212 9 1 0.007528579 -0.006595334 -0.001621973 10 1 -0.003083997 0.007312137 0.006181627 11 6 0.038776899 0.006889853 -0.012574130 12 1 -0.011164561 -0.006169968 -0.006990123 13 1 0.012799489 0.003514744 0.009147375 14 6 -0.044742539 -0.034452867 0.027031529 15 1 0.010443895 0.007213478 0.012668682 16 1 -0.012265659 0.027512930 0.015586403 ------------------------------------------------------------------- Cartesian Forces: Max 0.111388967 RMS 0.024748530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037488740 RMS 0.011618366 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00286 0.00930 0.01311 Eigenvalues --- 0.01437 0.02681 0.02682 0.02689 0.02779 Eigenvalues --- 0.02822 0.04201 0.06312 0.08795 0.09802 Eigenvalues --- 0.12737 0.14136 0.14398 0.15074 0.15925 Eigenvalues --- 0.15964 0.15996 0.16000 0.16000 0.19462 Eigenvalues --- 0.19682 0.21949 0.23688 0.24470 0.28779 Eigenvalues --- 0.33991 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37663 Eigenvalues --- 0.53928 0.58490 RFO step: Lambda=-5.74077990D-02 EMin= 2.30000317D-03 Quartic linear search produced a step of 0.21637. Iteration 1 RMS(Cart)= 0.19730713 RMS(Int)= 0.01707387 Iteration 2 RMS(Cart)= 0.03284037 RMS(Int)= 0.00324907 Iteration 3 RMS(Cart)= 0.00021004 RMS(Int)= 0.00324162 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00324162 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00324162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02185 0.00251 -0.00002 0.00619 0.00617 2.02802 R2 2.03366 -0.00117 0.00168 -0.00293 -0.00125 2.03241 R3 2.44976 0.03215 -0.01604 0.05711 0.04107 2.49083 R4 2.04849 -0.00717 0.00382 -0.01766 -0.01384 2.03465 R5 2.83431 -0.00565 -0.00993 -0.01605 -0.02599 2.80832 R6 2.00483 0.00675 -0.00248 0.01726 0.01479 2.01961 R7 2.46548 0.02804 -0.01377 0.05001 0.03624 2.50172 R8 3.64075 -0.03749 0.03200 -0.20926 -0.17726 3.46349 R9 2.03523 -0.00074 0.00191 -0.00181 0.00009 2.03533 R10 2.02953 -0.00171 0.00109 -0.00422 -0.00314 2.02639 R11 2.04394 0.00410 0.00316 0.01002 0.01318 2.05712 R12 2.06363 -0.00814 0.00600 -0.02001 -0.01400 2.04963 R13 3.25316 -0.03544 -0.05520 -0.21388 -0.26908 2.98408 R14 2.04504 -0.00135 0.00332 -0.00323 0.00009 2.04513 R15 2.29006 0.01551 0.03867 0.03859 0.07726 2.36733 A1 2.06718 -0.00596 -0.00364 -0.02835 -0.03199 2.03519 A2 2.08625 0.00563 -0.00175 0.02766 0.02591 2.11216 A3 2.12968 0.00033 0.00537 0.00073 0.00610 2.13578 A4 2.08823 0.00456 -0.00060 0.02052 0.01983 2.10805 A5 2.20655 -0.00477 -0.02856 -0.01463 -0.04328 2.16327 A6 1.98650 0.00030 0.02931 -0.00454 0.02467 2.01118 A7 1.80675 0.00642 -0.04356 0.06149 0.01093 1.81768 A8 1.35200 -0.00251 0.05403 -0.00627 0.04190 1.39390 A9 2.87713 0.00272 0.02899 0.00340 0.03147 2.90860 A10 2.17269 0.00524 0.01070 0.02367 0.03431 2.20699 A11 2.04219 0.00077 -0.00727 0.00501 -0.00233 2.03986 A12 2.06686 -0.00606 -0.00371 -0.02900 -0.03278 2.03408 A13 1.89942 -0.00325 -0.00178 0.00281 0.00058 1.89999 A14 1.99534 0.00511 0.03465 0.00031 0.02658 2.02193 A15 1.96939 0.00110 -0.02553 0.00269 -0.02652 1.94287 A16 1.89622 -0.00205 -0.00208 -0.00059 0.00208 1.89830 A17 1.53293 0.01539 0.01490 0.11777 0.13568 1.66861 A18 2.10274 -0.01365 -0.02138 -0.08486 -0.10627 1.99647 A19 2.47487 -0.02306 -0.01834 -0.09557 -0.11722 2.35765 A20 1.80272 -0.00522 0.01466 -0.01170 0.00568 1.80840 A21 0.97777 -0.01505 -0.00302 -0.04691 -0.03716 0.94061 A22 1.81242 0.02416 -0.00209 0.12370 0.12572 1.93814 A23 1.57795 -0.00091 -0.01038 0.02315 0.02058 1.59853 A24 1.86641 -0.01159 -0.00642 -0.10785 -0.11361 1.75280 D1 -0.01914 -0.00077 -0.00276 -0.00528 -0.00803 -0.02717 D2 -3.09019 -0.00253 -0.00668 -0.03024 -0.03693 -3.12712 D3 3.13582 -0.00097 -0.00083 -0.00899 -0.00981 3.12600 D4 0.06477 -0.00274 -0.00475 -0.03395 -0.03871 0.02606 D5 -2.14433 0.00634 -0.00321 0.04719 0.04348 -2.10085 D6 -0.02101 0.00476 0.01395 0.04873 0.06523 0.04422 D7 2.46770 -0.01032 -0.00996 -0.09073 -0.10274 2.36496 D8 1.06428 0.00450 -0.00603 0.02256 0.01603 1.08030 D9 -3.09560 0.00292 0.01112 0.02410 0.03778 -3.05782 D10 -0.60688 -0.01216 -0.01278 -0.11536 -0.13020 -0.73708 D11 -3.10943 -0.00032 -0.00320 -0.02288 -0.02400 -3.13343 D12 0.09106 0.00072 0.00529 -0.01531 -0.00794 0.08311 D13 -1.50485 0.01480 0.04200 0.18196 0.22188 -1.28297 D14 1.69564 0.01584 0.05049 0.18953 0.23794 1.93357 D15 2.68347 0.00289 0.01299 0.06209 0.07600 2.75947 D16 -1.25675 0.01069 0.00914 0.16742 0.17678 -1.07998 D17 -3.03075 0.02291 0.02629 0.29527 0.32609 -2.70466 D18 1.01746 -0.01278 -0.00304 -0.15060 -0.15650 0.86096 D19 -2.92276 -0.00498 -0.00689 -0.04527 -0.05572 -2.97849 D20 1.58643 0.00724 0.01026 0.08258 0.09359 1.68002 D21 -1.08025 0.00676 0.00617 0.12425 0.12411 -0.95614 D22 2.86238 0.00634 0.00653 0.05271 0.05615 2.91854 D23 -1.54341 -0.00380 -0.00326 -0.04214 -0.04429 -1.58771 D24 -2.99211 0.00351 0.00318 0.06984 0.06781 -2.92429 D25 0.95053 0.00309 0.00354 -0.00170 -0.00015 0.95038 D26 2.82792 -0.00706 -0.00624 -0.09654 -0.10060 2.72732 D27 1.36385 -0.00109 -0.00088 0.01339 0.01340 1.37725 D28 -0.97670 -0.00151 -0.00052 -0.05815 -0.05455 -1.03126 D29 0.90068 -0.01166 -0.01031 -0.15299 -0.15500 0.74568 Item Value Threshold Converged? Maximum Force 0.037489 0.000450 NO RMS Force 0.011618 0.000300 NO Maximum Displacement 0.816024 0.001800 NO RMS Displacement 0.224212 0.001200 NO Predicted change in Energy=-4.534909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.862265 -0.386308 -3.334049 2 1 0 -4.424074 -1.364828 -3.287081 3 1 0 -5.831593 -0.270424 -2.882740 4 6 0 -4.237361 0.609877 -3.929425 5 1 0 -3.260878 0.468782 -4.360511 6 6 0 -2.511297 3.358191 -2.295413 7 1 0 -1.998363 3.880372 -3.074138 8 6 0 -1.618855 3.271944 -1.321404 9 1 0 -1.761154 2.801805 -0.362887 10 1 0 -0.683895 3.774148 -1.474743 11 6 0 -4.774730 1.992648 -4.017001 12 1 0 -4.880143 2.263455 -5.066075 13 1 0 -5.720840 2.164949 -3.515422 14 6 0 -3.660237 3.063280 -3.692596 15 1 0 -3.984132 4.057861 -3.970332 16 1 0 -3.960385 3.058443 -2.476359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073182 0.000000 3 H 1.075503 1.828202 0.000000 4 C 1.318090 2.084929 2.100489 0.000000 5 H 2.085484 2.422272 3.055946 1.076691 0.000000 6 C 4.541705 5.191246 4.953399 3.633527 3.629764 7 H 5.145294 5.782866 5.653263 4.054721 3.858451 8 C 5.287084 5.764789 5.721302 4.554662 4.448609 9 H 5.348716 5.744814 5.688296 4.863779 4.865508 10 H 6.182652 6.609280 6.696253 5.353989 5.088609 11 C 2.476594 3.453750 2.743174 1.486099 2.175296 12 H 3.165672 4.066603 3.477464 2.107003 2.518073 13 H 2.697955 3.767369 2.518649 2.188689 3.105249 14 C 3.670570 4.511766 4.060078 2.531471 2.708693 15 H 4.574562 5.483242 4.830116 3.457513 3.681960 16 H 3.662695 4.520797 3.840302 2.860698 3.278061 6 7 8 9 10 6 C 0.000000 7 H 1.068732 0.000000 8 C 1.323852 1.893750 0.000000 9 H 2.146378 2.927535 1.077049 0.000000 10 H 2.045952 2.072963 1.072321 1.828158 0.000000 11 C 3.154632 3.487220 4.343085 4.805094 5.135343 12 H 3.806106 3.858353 5.067110 5.669029 5.726112 13 H 3.635026 4.122407 4.781781 5.101291 5.667867 14 C 1.832800 1.952422 3.135814 3.842115 3.779262 15 H 2.337549 2.185851 3.637172 4.419612 4.147291 16 H 1.490787 2.209624 2.619593 3.060922 3.500123 11 12 13 14 15 11 C 0.000000 12 H 1.088579 0.000000 13 H 1.084617 1.766636 0.000000 14 C 1.579109 2.003580 2.254878 0.000000 15 H 2.211861 2.285472 2.608872 1.082237 0.000000 16 H 2.042708 2.860872 2.230960 1.252735 1.797597 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 -2.482137 -1.070776 0.151175 2 1 0 -2.858306 -1.937683 -0.357438 3 1 0 -2.811541 -0.926178 1.164729 4 6 0 -1.668437 -0.228318 -0.453405 5 1 0 -1.343479 -0.405623 -1.464458 6 6 0 1.917141 0.054212 0.062661 7 1 0 2.266201 0.720506 -0.696547 8 6 0 2.802310 -0.930196 0.061119 9 1 0 2.788547 -1.804134 0.690467 10 1 0 3.651424 -0.817567 -0.584010 11 6 0 -1.095507 0.980808 0.193322 12 1 0 -1.405257 1.860446 -0.368190 13 1 0 -1.351934 1.125134 1.237261 14 6 0 0.443885 1.127961 -0.126375 15 1 0 0.806457 2.109124 0.151293 16 1 0 0.754358 0.473829 0.895909 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2156270 1.5650383 1.3217030 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 206.4419409158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.015245 0.000019 -0.002026 Ang= -1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721765. 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) = -231.427241645 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0025 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 0.002963597 -0.001799324 -0.002230872 2 1 -0.001174682 -0.000800264 0.000615971 3 1 0.001150976 0.000398732 0.000188785 4 6 -0.005686965 -0.009090850 0.009138392 5 1 -0.003001551 0.001147755 -0.000295209 6 6 0.055545196 0.010778839 -0.090238747 7 1 -0.004477564 0.017503710 0.005889160 8 6 -0.038056003 -0.023330133 0.034734467 9 1 0.002616761 -0.006598331 -0.004613926 10 1 -0.002937296 0.005201584 0.003977637 11 6 0.025702296 0.011643300 -0.014383685 12 1 -0.009456046 -0.005995160 -0.001975751 13 1 0.001726837 -0.007173354 0.000398591 14 6 -0.036793094 -0.016747829 0.052251468 15 1 0.012711046 0.001567555 0.003197937 16 1 -0.000833508 0.023293770 0.003345779 ------------------------------------------------------------------- Cartesian Forces: Max 0.090238747 RMS 0.021182610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034310288 RMS 0.008398006 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.78D-02 DEPred=-4.53D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 8.4853D-01 2.2973D+00 Trust test= 1.05D+00 RLast= 7.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00232 0.00286 0.01042 0.01309 Eigenvalues --- 0.01408 0.02549 0.02682 0.02689 0.02713 Eigenvalues --- 0.03575 0.04099 0.05937 0.07952 0.10001 Eigenvalues --- 0.11928 0.13280 0.14460 0.14890 0.15966 Eigenvalues --- 0.15989 0.16000 0.16000 0.16368 0.19405 Eigenvalues --- 0.19652 0.22013 0.23333 0.27919 0.31971 Eigenvalues --- 0.33915 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37300 0.37553 Eigenvalues --- 0.53936 0.61202 RFO step: Lambda=-3.78576238D-02 EMin= 2.20899267D-03 Quartic linear search produced a step of 0.76879. Iteration 1 RMS(Cart)= 0.27514652 RMS(Int)= 0.05303385 Iteration 2 RMS(Cart)= 0.07438366 RMS(Int)= 0.00924812 Iteration 3 RMS(Cart)= 0.00432510 RMS(Int)= 0.00859535 Iteration 4 RMS(Cart)= 0.00002688 RMS(Int)= 0.00859534 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00859534 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00859534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00028 0.00474 -0.00075 0.00399 2.03201 R2 2.03241 -0.00092 -0.00096 -0.00204 -0.00300 2.02940 R3 2.49083 -0.00037 0.03157 -0.01641 0.01516 2.50599 R4 2.03465 -0.00275 -0.01064 -0.00414 -0.01478 2.01987 R5 2.80832 0.00780 -0.01998 0.03425 0.01427 2.82259 R6 2.01961 0.00211 0.01137 0.00090 0.01227 2.03188 R7 2.50172 0.00083 0.02786 -0.01205 0.01581 2.51753 R8 3.46349 -0.02978 -0.13628 -0.14499 -0.28126 3.18223 R9 2.03533 -0.00157 0.00007 -0.00457 -0.00449 2.03083 R10 2.02639 -0.00069 -0.00241 -0.00109 -0.00350 2.02289 R11 2.05712 0.00133 0.01013 0.00197 0.01211 2.06922 R12 2.04963 -0.00246 -0.01077 -0.00252 -0.01328 2.03635 R13 2.98408 0.00104 -0.20686 0.08588 -0.12099 2.86310 R14 2.04513 -0.00318 0.00007 -0.00957 -0.00949 2.03564 R15 2.36733 0.00336 0.05940 0.00172 0.06112 2.42844 A1 2.03519 -0.00080 -0.02459 0.00431 -0.02029 2.01490 A2 2.11216 0.00227 0.01992 0.00505 0.02496 2.13711 A3 2.13578 -0.00146 0.00469 -0.00929 -0.00461 2.13117 A4 2.10805 -0.00124 0.01524 -0.01110 0.00402 2.11207 A5 2.16327 0.00474 -0.03327 0.02484 -0.00855 2.15472 A6 2.01118 -0.00347 0.01897 -0.01383 0.00502 2.01619 A7 1.81768 0.00136 0.00840 -0.00681 0.01658 1.83425 A8 1.39390 0.01198 0.03221 0.09824 0.14293 1.53683 A9 2.90860 -0.03431 0.02419 -0.16376 -0.13184 2.77676 A10 2.20699 -0.00114 0.02637 -0.01452 0.01184 2.21883 A11 2.03986 0.00163 -0.00179 0.00795 0.00614 2.04600 A12 2.03408 -0.00046 -0.02520 0.00719 -0.01803 2.01605 A13 1.89999 -0.00197 0.00044 -0.01195 -0.01581 1.88418 A14 2.02193 -0.00743 0.02044 -0.06411 -0.05183 1.97010 A15 1.94287 0.00410 -0.02039 0.02360 -0.00242 1.94044 A16 1.89830 -0.00159 0.00160 -0.02758 -0.02214 1.87615 A17 1.66861 0.00904 0.10431 0.06023 0.16598 1.83459 A18 1.99647 0.00048 -0.08170 0.03788 -0.04572 1.95075 A19 2.35765 -0.01483 -0.09011 -0.05590 -0.15377 2.20388 A20 1.80840 -0.00216 0.00437 0.01818 0.02524 1.83364 A21 0.94061 -0.01171 -0.02857 -0.03384 -0.01392 0.92669 A22 1.93814 0.01797 0.09665 0.09693 0.20011 2.13825 A23 1.59853 0.00634 0.01582 0.07194 0.10850 1.70703 A24 1.75280 -0.00664 -0.08734 -0.03228 -0.12666 1.62613 D1 -0.02717 0.00020 -0.00618 0.00687 0.00070 -0.02648 D2 -3.12712 -0.00050 -0.02839 0.00990 -0.01849 3.13758 D3 3.12600 -0.00031 -0.00754 -0.00004 -0.00758 3.11843 D4 0.02606 -0.00101 -0.02976 0.00300 -0.02676 -0.00070 D5 -2.10085 0.00668 0.03343 0.04975 0.08230 -2.01855 D6 0.04422 -0.00234 0.05015 -0.04248 0.00841 0.05263 D7 2.36496 -0.00473 -0.07899 -0.02517 -0.10402 2.26094 D8 1.08030 0.00598 0.01232 0.05264 0.06408 1.14438 D9 -3.05782 -0.00304 0.02904 -0.03960 -0.00981 -3.06763 D10 -0.73708 -0.00543 -0.10009 -0.02228 -0.12223 -0.85932 D11 -3.13343 0.00164 -0.01845 -0.00206 -0.02375 3.12601 D12 0.08311 0.00120 -0.00611 -0.01288 -0.02222 0.06089 D13 -1.28297 0.01200 0.17058 0.17585 0.34966 -0.93330 D14 1.93357 0.01155 0.18292 0.16504 0.35119 2.28476 D15 2.75947 0.00273 0.05843 0.07003 0.12749 2.88696 D16 -1.07998 0.01343 0.13590 0.22089 0.34720 -0.73278 D17 -2.70466 0.02258 0.25069 0.28129 0.53188 -2.17278 D18 0.86096 -0.01333 -0.12032 -0.12687 -0.24104 0.61992 D19 -2.97849 -0.00263 -0.04284 0.02399 -0.02133 -2.99982 D20 1.68002 0.00653 0.07195 0.08440 0.16335 1.84337 D21 -0.95614 0.00743 0.09542 0.12176 0.20509 -0.75105 D22 2.91854 0.00263 0.04317 -0.01060 0.02698 2.94552 D23 -1.58771 -0.00003 -0.03405 -0.00612 -0.02498 -1.61268 D24 -2.92429 0.00429 0.05213 0.10064 0.13893 -2.78537 D25 0.95038 -0.00050 -0.00011 -0.03172 -0.03919 0.91120 D26 2.72732 -0.00317 -0.07734 -0.02724 -0.09114 2.63618 D27 1.37725 0.00110 0.01031 0.08817 0.09063 1.46788 D28 -1.03126 -0.00369 -0.04194 -0.04419 -0.08749 -1.11875 D29 0.74568 -0.00636 -0.11917 -0.03971 -0.13944 0.60624 Item Value Threshold Converged? Maximum Force 0.034310 0.000450 NO RMS Force 0.008398 0.000300 NO Maximum Displacement 1.305543 0.001800 NO RMS Displacement 0.332309 0.001200 NO Predicted change in Energy=-4.858373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.632106 -0.222130 -3.097155 2 1 0 -4.165476 -1.178789 -2.944474 3 1 0 -5.581228 -0.089132 -2.612623 4 6 0 -4.078260 0.729870 -3.835753 5 1 0 -3.122865 0.586394 -4.293042 6 6 0 -2.679850 3.279048 -2.467031 7 1 0 -2.160200 4.063866 -2.986776 8 6 0 -1.838095 2.875968 -1.516356 9 1 0 -2.008235 2.110941 -0.781031 10 1 0 -0.913612 3.407530 -1.423215 11 6 0 -4.708395 2.064234 -4.066835 12 1 0 -4.934324 2.150456 -5.134785 13 1 0 -5.633638 2.189425 -3.528827 14 6 0 -3.733639 3.187407 -3.777321 15 1 0 -3.932181 4.210736 -4.048920 16 1 0 -4.048102 3.378371 -2.546033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075292 0.000000 3 H 1.073914 1.817095 0.000000 4 C 1.326113 2.108308 2.103740 0.000000 5 H 2.088460 2.453884 3.053472 1.068868 0.000000 6 C 4.057906 4.723065 4.447901 3.213605 3.283437 7 H 4.948965 5.613230 5.393590 3.938939 3.837429 8 C 4.461349 4.888485 4.899456 3.873459 3.821357 9 H 4.206227 4.489599 4.578354 3.940011 3.987589 10 H 5.459277 5.824360 5.952140 4.796374 4.590807 11 C 2.484665 3.474429 2.741087 1.493652 2.179240 12 H 3.142043 4.058628 3.434464 2.106750 2.536967 13 H 2.646696 3.720461 2.456420 2.154925 3.075339 14 C 3.590934 4.465846 3.937742 2.482270 2.721080 15 H 4.587597 5.506470 4.824020 3.490446 3.721618 16 H 3.688957 4.576051 3.791897 2.945988 3.420999 6 7 8 9 10 6 C 0.000000 7 H 1.075225 0.000000 8 C 1.332220 1.917547 0.000000 9 H 2.158272 2.949969 1.074670 0.000000 10 H 2.055640 2.104634 1.070468 1.814316 0.000000 11 C 2.854845 3.414433 3.924600 4.253182 4.815968 12 H 3.670597 3.996354 4.817264 5.245830 5.614456 13 H 3.322582 3.983982 4.350578 4.549735 5.309993 14 C 1.683962 1.966939 2.966824 3.621263 3.680057 15 H 2.222329 2.071144 3.546926 4.334721 4.080591 16 H 1.374125 2.056290 2.489332 2.980380 3.329654 11 12 13 14 15 11 C 0.000000 12 H 1.094987 0.000000 13 H 1.077590 1.752045 0.000000 14 C 1.515086 2.087971 2.160489 0.000000 15 H 2.282608 2.535379 2.692796 1.077213 0.000000 16 H 2.115604 2.999133 2.212103 1.285077 1.721900 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 -2.177199 -1.104023 0.183680 2 1 0 -2.513311 -2.020959 -0.266332 3 1 0 -2.473052 -0.955903 1.205357 4 6 0 -1.449856 -0.212604 -0.475804 5 1 0 -1.147392 -0.387462 -1.485961 6 6 0 1.702324 0.081037 0.076277 7 1 0 2.373350 0.734888 -0.451276 8 6 0 2.281625 -1.117902 0.034259 9 1 0 1.915838 -2.030648 0.467863 10 1 0 3.247794 -1.179271 -0.422526 11 6 0 -0.975361 1.069849 0.125168 12 1 0 -1.451267 1.893336 -0.417399 13 1 0 -1.242278 1.169542 1.164406 14 6 0 0.511750 1.259743 -0.093753 15 1 0 1.011631 2.193119 0.104530 16 1 0 0.918991 0.726753 1.002376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3149895 2.0733722 1.5890592 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 213.6875351767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.003008 0.003013 0.018144 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722428. 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) = -231.481477554 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006938391 0.004676732 -0.006156501 2 1 0.000938319 0.001972932 -0.001137684 3 1 -0.000680692 0.001469841 -0.000332059 4 6 -0.011693717 -0.015713700 0.015803304 5 1 0.002816270 -0.000700616 -0.002179705 6 6 0.073304514 0.027163451 -0.079231056 7 1 -0.003352596 0.016105585 0.013422749 8 6 -0.031941866 -0.026562802 0.018700227 9 1 0.000193909 -0.006381072 -0.007327621 10 1 -0.003010880 0.005663992 0.005013349 11 6 0.003296983 0.001823104 -0.020130516 12 1 -0.001016719 0.000065013 0.003788562 13 1 -0.005865161 -0.007086449 -0.000100808 14 6 -0.021436970 -0.006248878 0.091122175 15 1 0.006250198 -0.005981633 -0.015417997 16 1 -0.014739982 0.009734499 -0.015836418 ------------------------------------------------------------------- Cartesian Forces: Max 0.091122175 RMS 0.023289854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060197387 RMS 0.010997689 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.42D-02 DEPred=-4.86D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2333D+00 Trust test= 1.12D+00 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00232 0.00286 0.00381 0.01307 Eigenvalues --- 0.01725 0.02483 0.02682 0.02690 0.02708 Eigenvalues --- 0.03809 0.04114 0.05590 0.08159 0.09868 Eigenvalues --- 0.11779 0.13009 0.14487 0.15926 0.15986 Eigenvalues --- 0.15995 0.16000 0.16197 0.17813 0.19095 Eigenvalues --- 0.19742 0.21965 0.23005 0.29208 0.33659 Eigenvalues --- 0.35917 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37424 0.46452 Eigenvalues --- 0.54449 0.69867 RFO step: Lambda=-4.85927837D-02 EMin= 2.25798839D-03 Quartic linear search produced a step of 1.16544. Iteration 1 RMS(Cart)= 0.33036290 RMS(Int)= 0.10853318 Iteration 2 RMS(Cart)= 0.21103711 RMS(Int)= 0.04134997 Iteration 3 RMS(Cart)= 0.03822723 RMS(Int)= 0.02143414 Iteration 4 RMS(Cart)= 0.00344155 RMS(Int)= 0.02136952 Iteration 5 RMS(Cart)= 0.00005421 RMS(Int)= 0.02136950 Iteration 6 RMS(Cart)= 0.00001247 RMS(Int)= 0.02136950 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.02136950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03201 -0.00151 0.00465 -0.00165 0.00300 2.03501 R2 2.02940 0.00063 -0.00350 0.00023 -0.00327 2.02613 R3 2.50599 -0.01308 0.01767 -0.00005 0.01762 2.52361 R4 2.01987 0.00354 -0.01723 0.00186 -0.01537 2.00450 R5 2.82259 0.00763 0.01664 0.01704 0.03368 2.85627 R6 2.03188 0.00365 0.01430 0.01313 0.02743 2.05931 R7 2.51753 -0.00202 0.01843 0.01529 0.03372 2.55125 R8 3.18223 -0.01556 -0.32780 -0.11417 -0.44196 2.74026 R9 2.03083 -0.00050 -0.00524 -0.00221 -0.00745 2.02338 R10 2.02289 0.00065 -0.00408 -0.00006 -0.00414 2.01875 R11 2.06922 -0.00348 0.01411 -0.00589 0.00822 2.07745 R12 2.03635 0.00416 -0.01548 0.00188 -0.01360 2.02275 R13 2.86310 0.01539 -0.14100 0.03625 -0.10475 2.75834 R14 2.03564 -0.00295 -0.01107 -0.00885 -0.01992 2.01572 R15 2.42844 -0.01012 0.07123 -0.02401 0.04722 2.47566 A1 2.01490 0.00234 -0.02365 0.00415 -0.01952 1.99538 A2 2.13711 -0.00159 0.02908 -0.00120 0.02786 2.16498 A3 2.13117 -0.00075 -0.00538 -0.00295 -0.00834 2.12282 A4 2.11207 -0.00205 0.00468 -0.00126 0.00327 2.11534 A5 2.15472 0.00423 -0.00997 0.01388 0.00376 2.15848 A6 2.01619 -0.00217 0.00585 -0.01253 -0.00684 2.00936 A7 1.83425 0.01149 0.01932 0.05477 0.11241 1.94666 A8 1.53683 0.03083 0.16657 0.10605 0.30531 1.84213 A9 2.77676 -0.06020 -0.15365 -0.19984 -0.32012 2.45664 A10 2.21883 -0.00463 0.01380 -0.01585 -0.00207 2.21676 A11 2.04600 0.00192 0.00716 0.00981 0.01695 2.06296 A12 2.01605 0.00269 -0.02101 0.00539 -0.01563 2.00042 A13 1.88418 0.00187 -0.01843 0.00298 -0.02608 1.85810 A14 1.97010 -0.00641 -0.06040 -0.02432 -0.09107 1.87903 A15 1.94044 0.00016 -0.00283 0.00400 -0.00690 1.93354 A16 1.87615 -0.00146 -0.02581 -0.00279 -0.03087 1.84529 A17 1.83459 -0.00064 0.19344 0.00196 0.19389 2.02847 A18 1.95075 0.00669 -0.05328 0.01929 -0.03861 1.91214 A19 2.20388 0.00399 -0.17921 0.00706 -0.19169 2.01219 A20 1.83364 0.00791 0.02941 0.03841 0.05897 1.89261 A21 0.92669 0.02220 -0.01623 0.15361 0.23598 1.16267 A22 2.13825 -0.00564 0.23322 0.00762 0.22503 2.36328 A23 1.70703 -0.00670 0.12645 -0.03604 0.16088 1.86791 A24 1.62613 0.00101 -0.14762 -0.00644 -0.19239 1.43374 D1 -0.02648 0.00029 0.00081 -0.00109 -0.00024 -0.02672 D2 3.13758 0.00009 -0.02155 -0.00574 -0.02733 3.11025 D3 3.11843 0.00015 -0.00883 0.00102 -0.00777 3.11065 D4 -0.00070 -0.00005 -0.03119 -0.00363 -0.03486 -0.03556 D5 -2.01855 0.00146 0.09591 0.00964 0.10228 -1.91627 D6 0.05263 -0.00297 0.00980 -0.00645 0.00329 0.05592 D7 2.26094 0.00107 -0.12122 0.00343 -0.11455 2.14639 D8 1.14438 0.00127 0.07468 0.00511 0.07658 1.22096 D9 -3.06763 -0.00315 -0.01143 -0.01098 -0.02241 -3.09004 D10 -0.85932 0.00088 -0.14246 -0.00110 -0.14025 -0.99957 D11 3.12601 0.00130 -0.02767 0.00127 -0.03592 3.09009 D12 0.06089 0.00146 -0.02589 0.01177 -0.02364 0.03726 D13 -0.93330 0.01313 0.40751 0.11234 0.52937 -0.40394 D14 2.28476 0.01328 0.40929 0.12284 0.54165 2.82641 D15 2.88696 0.00596 0.14858 0.00554 0.18430 3.07127 D16 -0.73278 0.01739 0.40464 0.11879 0.50566 -0.22712 D17 -2.17278 0.01413 0.61987 0.10077 0.68067 -1.49211 D18 0.61992 -0.00982 -0.28091 -0.11811 -0.35047 0.26946 D19 -2.99982 0.00161 -0.02486 -0.00486 -0.02911 -3.02893 D20 1.84337 -0.00165 0.19038 -0.02288 0.14590 1.98927 D21 -0.75105 0.01524 0.23902 0.10770 0.33153 -0.41951 D22 2.94552 -0.00199 0.03144 -0.03117 -0.01084 2.93468 D23 -1.61268 -0.00657 -0.02911 -0.06116 -0.05779 -1.67047 D24 -2.78537 0.01332 0.16191 0.10108 0.24256 -2.54281 D25 0.91120 -0.00391 -0.04567 -0.03778 -0.09981 0.81139 D26 2.63618 -0.00849 -0.10622 -0.06777 -0.14676 2.48942 D27 1.46788 0.01209 0.10562 0.09363 0.18314 1.65101 D28 -1.11875 -0.00514 -0.10196 -0.04523 -0.15923 -1.27798 D29 0.60624 -0.00972 -0.16251 -0.07522 -0.20618 0.40005 Item Value Threshold Converged? Maximum Force 0.060197 0.000450 NO RMS Force 0.010998 0.000300 NO Maximum Displacement 1.921176 0.001800 NO RMS Displacement 0.533484 0.001200 NO Predicted change in Energy=-7.758146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296354 0.034701 -2.742830 2 1 0 -3.767930 -0.850303 -2.431047 3 1 0 -5.260983 0.155473 -2.290635 4 6 0 -3.814312 0.925672 -3.613000 5 1 0 -2.847642 0.813964 -4.035175 6 6 0 -2.856543 3.263568 -2.724570 7 1 0 -2.342822 4.224401 -2.703914 8 6 0 -2.208498 2.339105 -1.984245 9 1 0 -2.517073 1.330923 -1.797674 10 1 0 -1.329885 2.640410 -1.456544 11 6 0 -4.579277 2.144837 -4.074540 12 1 0 -4.845354 1.966009 -5.126095 13 1 0 -5.506628 2.167745 -3.540462 14 6 0 -3.826022 3.364199 -3.798222 15 1 0 -3.907235 4.388513 -4.084542 16 1 0 -4.263645 3.834978 -2.656681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076881 0.000000 3 H 1.072183 1.805687 0.000000 4 C 1.335436 2.133835 2.105876 0.000000 5 H 2.091930 2.487959 3.049794 1.060736 0.000000 6 C 3.535388 4.223827 3.953465 2.678132 2.778187 7 H 4.622920 5.278069 5.024205 3.724693 3.695697 8 C 3.200761 3.578238 3.765606 2.688732 2.634554 9 H 2.395694 2.592981 3.025514 2.267701 2.320115 10 H 4.152612 4.367927 4.724843 3.709852 3.505542 11 C 2.511209 3.511441 2.757646 1.511473 2.184337 12 H 3.116296 4.044223 3.389782 2.105897 2.551111 13 H 2.578925 3.655473 2.381522 2.100461 3.024511 14 C 3.524290 4.431092 3.824638 2.445580 2.741728 15 H 4.572448 5.495329 4.792637 3.496034 3.728616 16 H 3.801394 4.716832 3.829808 3.095240 3.609963 6 7 8 9 10 6 C 0.000000 7 H 1.089741 0.000000 8 C 1.350065 2.022451 0.000000 9 H 2.170137 3.037080 1.070728 0.000000 10 H 2.080120 2.256324 1.068275 1.800150 0.000000 11 C 2.458005 3.347377 3.166649 3.177933 4.202146 12 H 3.377329 4.150899 4.118669 4.111279 5.126299 13 H 2.981520 3.865141 3.650869 3.560200 4.691621 14 C 1.450085 2.034046 2.637749 3.138432 3.498289 15 H 2.054016 2.092954 3.390727 4.063395 4.074920 16 H 1.520216 1.960470 2.629342 3.171546 3.387369 11 12 13 14 15 11 C 0.000000 12 H 1.099338 0.000000 13 H 1.070394 1.729801 0.000000 14 C 1.459653 2.181105 2.079033 0.000000 15 H 2.342183 2.798826 2.790321 1.066674 0.000000 16 H 2.228570 3.151100 2.259589 1.310062 1.572328 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 -2.047515 -0.556183 0.268961 2 1 0 -2.594594 -1.425919 -0.053430 3 1 0 -2.301336 -0.214424 1.253010 4 6 0 -1.123001 0.061991 -0.470311 5 1 0 -0.857308 -0.298324 -1.431946 6 6 0 1.473279 -0.296646 0.080233 7 1 0 2.558264 -0.283560 -0.020624 8 6 0 0.981338 -1.549898 -0.019919 9 1 0 -0.040573 -1.851547 0.085742 10 1 0 1.672411 -2.355052 -0.143840 11 6 0 -0.387940 1.305398 -0.025141 12 1 0 -0.760454 2.128524 -0.651434 13 1 0 -0.706675 1.531813 0.971297 14 6 0 1.055180 1.086750 -0.038735 15 1 0 1.918375 1.708197 0.041838 16 1 0 1.403838 0.751815 1.178852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0514251 3.2117043 2.1296113 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 228.1853675420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983328 0.022160 0.004135 0.180438 Ang= 20.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723866. 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) = -231.534566036 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0006 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 0.002436120 0.010988872 -0.021029681 2 1 0.003304950 0.003805109 -0.003819994 3 1 -0.002658593 0.002226127 -0.000250888 4 6 -0.024508854 -0.031707734 0.009907373 5 1 0.007494531 -0.004193450 -0.003923191 6 6 0.127043367 0.001670331 -0.002535039 7 1 -0.000459805 -0.003367711 0.008908314 8 6 -0.016830026 0.005365463 0.003483295 9 1 0.005396046 0.009243504 -0.005463983 10 1 -0.001162447 0.007998015 0.007357978 11 6 -0.028572405 -0.036687114 -0.030146402 12 1 0.005850913 0.010006171 0.005117109 13 1 -0.011290375 -0.001999577 0.001184292 14 6 -0.041622277 0.046923404 0.123071303 15 1 0.005231506 -0.004952758 -0.049205843 16 1 -0.029652651 -0.015318653 -0.042654643 ------------------------------------------------------------------- Cartesian Forces: Max 0.127043367 RMS 0.031323034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.105010214 RMS 0.026755195 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.31D-02 DEPred=-7.76D-02 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 1.58D+00 DXNew= 2.4000D+00 4.7545D+00 Trust test= 6.84D-01 RLast= 1.58D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00247 0.00286 0.01182 0.01357 Eigenvalues --- 0.01673 0.02494 0.02683 0.02690 0.02710 Eigenvalues --- 0.03932 0.04742 0.05105 0.09166 0.10991 Eigenvalues --- 0.12374 0.14255 0.15033 0.15925 0.15992 Eigenvalues --- 0.15999 0.16017 0.16141 0.17435 0.19301 Eigenvalues --- 0.20601 0.21849 0.28748 0.30426 0.34172 Eigenvalues --- 0.36726 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37403 0.38246 0.46439 Eigenvalues --- 0.54091 0.62563 RFO step: Lambda=-8.41345906D-02 EMin= 2.26575634D-03 Quartic linear search produced a step of -0.15483. Iteration 1 RMS(Cart)= 0.32298012 RMS(Int)= 0.01258172 Iteration 2 RMS(Cart)= 0.02225218 RMS(Int)= 0.00410494 Iteration 3 RMS(Cart)= 0.00018655 RMS(Int)= 0.00410424 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00410424 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00410424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 -0.00261 -0.00046 -0.00188 -0.00234 2.03267 R2 2.02613 0.00254 0.00051 0.00023 0.00074 2.02687 R3 2.52361 -0.02882 -0.00273 -0.01066 -0.01339 2.51022 R4 2.00450 0.00883 0.00238 0.00174 0.00411 2.00862 R5 2.85627 0.00234 -0.00521 0.02069 0.01547 2.87174 R6 2.05931 -0.00302 -0.00425 0.00245 -0.00180 2.05751 R7 2.55125 -0.01858 -0.00522 -0.00260 -0.00782 2.54344 R8 2.74026 0.08346 0.06843 0.05421 0.12264 2.86290 R9 2.02338 -0.01121 0.00115 -0.01582 -0.01466 2.00872 R10 2.01875 0.00493 0.00064 0.00332 0.00397 2.02271 R11 2.07745 -0.00794 -0.00127 -0.00724 -0.00852 2.06893 R12 2.02275 0.01033 0.00211 0.00249 0.00460 2.02735 R13 2.75834 0.07261 0.01622 0.16917 0.18539 2.94373 R14 2.01572 0.00805 0.00308 0.00144 0.00453 2.02025 R15 2.47566 -0.03277 -0.00731 -0.04717 -0.05448 2.42117 A1 1.99538 0.00550 0.00302 0.00622 0.00924 2.00462 A2 2.16498 -0.00619 -0.00431 -0.00178 -0.00610 2.15888 A3 2.12282 0.00069 0.00129 -0.00446 -0.00317 2.11966 A4 2.11534 -0.00006 -0.00051 -0.00167 -0.00228 2.11306 A5 2.15848 -0.00484 -0.00058 0.01219 0.01151 2.16999 A6 2.00936 0.00489 0.00106 -0.01064 -0.00969 1.99967 A7 1.94666 -0.01933 -0.01740 0.01800 -0.00132 1.94534 A8 1.84213 -0.00306 -0.04727 0.03904 -0.01008 1.83206 A9 2.45664 0.02558 0.04956 -0.01567 0.03206 2.48870 A10 2.21676 0.00323 0.00032 0.00290 0.00319 2.21995 A11 2.06296 -0.00673 -0.00262 -0.00651 -0.00917 2.05379 A12 2.00042 0.00320 0.00242 0.00238 0.00477 2.00519 A13 1.85810 -0.02270 0.00404 -0.04495 -0.03979 1.81831 A14 1.87903 -0.01850 0.01410 -0.06693 -0.05383 1.82520 A15 1.93354 0.06770 0.00107 0.13226 0.13414 2.06768 A16 1.84529 0.00943 0.00478 -0.00680 -0.00343 1.84186 A17 2.02847 -0.03121 -0.03002 -0.01291 -0.04252 1.98596 A18 1.91214 -0.00759 0.00598 -0.01293 -0.00628 1.90587 A19 2.01219 0.10501 0.02968 0.14389 0.17530 2.18749 A20 1.89261 -0.02411 -0.00913 -0.04680 -0.05812 1.83448 A21 1.16267 0.03139 -0.03654 0.14658 0.09657 1.25924 A22 2.36328 -0.07615 -0.03484 -0.07020 -0.10423 2.25905 A23 1.86791 -0.00233 -0.02491 0.05623 0.01372 1.88163 A24 1.43374 0.01218 0.02979 -0.03494 0.00582 1.43956 D1 -0.02672 0.00259 0.00004 0.01365 0.01370 -0.01302 D2 3.11025 -0.00183 0.00423 -0.02070 -0.01649 3.09376 D3 3.11065 0.00234 0.00120 0.00839 0.00961 3.12026 D4 -0.03556 -0.00208 0.00540 -0.02596 -0.02058 -0.05614 D5 -1.91627 0.00384 -0.01584 0.05587 0.03978 -1.87649 D6 0.05592 -0.00450 -0.00051 -0.00362 -0.00290 0.05302 D7 2.14639 0.01433 0.01774 0.01639 0.03310 2.17950 D8 1.22096 -0.00034 -0.01186 0.02344 0.01136 1.23231 D9 -3.09004 -0.00868 0.00347 -0.03605 -0.03132 -3.12136 D10 -0.99957 0.01014 0.02171 -0.01604 0.00468 -0.99488 D11 3.09009 -0.00190 0.00556 -0.02440 -0.01868 3.07141 D12 0.03726 0.00231 0.00366 -0.00660 -0.00280 0.03446 D13 -0.40394 0.00868 -0.08196 0.17386 0.09175 -0.31218 D14 2.82641 0.01289 -0.08386 0.19165 0.10764 2.93405 D15 3.07127 0.00917 -0.02854 0.09529 0.05584 3.12711 D16 -0.22712 0.02422 -0.07829 0.22432 0.14758 -0.07954 D17 -1.49211 -0.01905 -0.10539 0.16861 0.07317 -1.41894 D18 0.26946 0.00140 0.05426 -0.09393 -0.05097 0.21849 D19 -3.02893 0.01645 0.00451 0.03510 0.04077 -2.98817 D20 1.98927 -0.02682 -0.02259 -0.02061 -0.03365 1.95562 D21 -0.41951 0.02234 -0.05133 0.13370 0.08092 -0.33860 D22 2.93468 -0.01315 0.00168 -0.05448 -0.05032 2.88435 D23 -1.67047 -0.02929 0.00895 -0.07641 -0.07121 -1.74168 D24 -2.54281 0.02121 -0.03756 0.09627 0.05871 -2.48410 D25 0.81139 -0.01428 0.01545 -0.09191 -0.07254 0.73885 D26 2.48942 -0.03042 0.02272 -0.11384 -0.09342 2.39600 D27 1.65101 0.03622 -0.02836 0.12406 0.09553 1.74655 D28 -1.27798 0.00073 0.02465 -0.06412 -0.03571 -1.31369 D29 0.40005 -0.01541 0.03192 -0.08606 -0.05660 0.34346 Item Value Threshold Converged? Maximum Force 0.105010 0.000450 NO RMS Force 0.026755 0.000300 NO Maximum Displacement 0.984475 0.001800 NO RMS Displacement 0.331962 0.001200 NO Predicted change in Energy=-5.633111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.611762 -0.210751 -2.921094 2 1 0 -4.202312 -1.178646 -2.691883 3 1 0 -5.579980 -0.019807 -2.500965 4 6 0 -3.983963 0.699467 -3.657224 5 1 0 -3.016305 0.511152 -4.054666 6 6 0 -2.672149 3.425457 -2.646923 7 1 0 -2.335166 4.460147 -2.683242 8 6 0 -1.869460 2.673105 -1.871565 9 1 0 -1.998895 1.649667 -1.615195 10 1 0 -1.054396 3.161372 -1.378650 11 6 0 -4.572849 2.047219 -4.039515 12 1 0 -4.800575 1.947716 -5.105769 13 1 0 -5.524012 2.076566 -3.544151 14 6 0 -3.771130 3.335135 -3.685794 15 1 0 -3.898681 4.334272 -4.044075 16 1 0 -4.278568 3.832124 -2.619464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 H 1.072573 1.810339 0.000000 4 C 1.328352 2.122939 2.097990 0.000000 5 H 2.086053 2.473703 3.044394 1.062914 0.000000 6 C 4.130288 4.851926 4.510724 3.189449 3.254744 7 H 5.201611 5.939891 5.534621 4.220176 4.235483 8 C 4.115624 4.577238 4.627729 3.399257 3.279516 9 H 3.463179 3.743483 4.049186 3.002209 2.877909 10 H 5.138599 5.519938 5.644502 4.453677 4.246624 11 C 2.520082 3.515625 2.766595 1.519661 2.186907 12 H 3.076920 3.994859 3.356132 2.079245 2.520348 13 H 2.540122 3.615198 2.342253 2.069043 2.999957 14 C 3.723539 4.641982 3.991415 2.644402 2.946304 15 H 4.735695 5.684442 4.915889 3.656328 3.923640 16 H 4.067780 5.011873 4.067565 3.313197 3.831705 6 7 8 9 10 6 C 0.000000 7 H 1.088789 0.000000 8 C 1.345928 2.017231 0.000000 9 H 2.161287 3.025326 1.062969 0.000000 10 H 2.072530 2.242576 1.070373 1.798133 0.000000 11 C 2.729746 3.559343 3.521371 3.558176 4.549841 12 H 3.572091 4.273077 4.424669 4.485794 5.422013 13 H 3.279885 4.073249 4.063145 4.040986 5.083666 14 C 1.514982 2.081527 2.710361 3.204528 3.568438 15 H 2.069387 2.076606 3.405439 4.088490 4.070644 16 H 1.657321 2.043353 2.776054 3.311885 3.519206 11 12 13 14 15 11 C 0.000000 12 H 1.094832 0.000000 13 H 1.072826 1.725865 0.000000 14 C 1.557755 2.236295 2.162557 0.000000 15 H 2.384352 2.763378 2.826457 1.069069 0.000000 16 H 2.299789 3.163099 2.342682 1.281230 1.557557 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 -2.300898 -0.790518 0.294553 2 1 0 -2.803166 -1.693605 -0.004058 3 1 0 -2.582435 -0.415961 1.259362 4 6 0 -1.391752 -0.171997 -0.450701 5 1 0 -1.103242 -0.559015 -1.397677 6 6 0 1.751133 -0.022114 0.071213 7 1 0 2.760286 0.386413 0.057878 8 6 0 1.762218 -1.364828 -0.021075 9 1 0 0.925992 -2.019219 0.027937 10 1 0 2.714193 -1.852556 -0.060607 11 6 0 -0.717009 1.135388 -0.070129 12 1 0 -1.164612 1.874036 -0.742964 13 1 0 -1.102118 1.364215 0.904697 14 6 0 0.839490 1.183611 -0.030287 15 1 0 1.492073 2.029805 0.001359 16 1 0 1.203937 1.068633 1.192623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3601828 2.2605939 1.6963037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9633186875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994906 0.013725 -0.001037 -0.099863 Ang= 11.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722905. 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) = -231.576539525 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0027 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 0.005403109 0.011380937 -0.006745813 2 1 0.002820383 0.002977678 -0.003484329 3 1 -0.002127500 0.001409567 0.000132452 4 6 0.001841689 -0.001268381 0.013734554 5 1 0.008567201 -0.005254066 -0.002259964 6 6 0.087079828 -0.003942533 -0.024993039 7 1 -0.002156903 -0.003730695 0.003909018 8 6 -0.027804234 0.008982662 -0.010135989 9 1 -0.002223291 -0.008841993 -0.008505602 10 1 -0.002162336 0.003293104 0.005600712 11 6 -0.005309583 -0.005048381 -0.011035620 12 1 0.006003381 0.012597203 0.002943310 13 1 -0.008150935 0.007627350 0.000925957 14 6 -0.044406153 0.018072825 0.133515618 15 1 0.006415461 -0.008344200 -0.049759257 16 1 -0.023790119 -0.029911077 -0.043842008 ------------------------------------------------------------------- Cartesian Forces: Max 0.133515618 RMS 0.027596075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046935355 RMS 0.015023512 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.20D-02 DEPred=-5.63D-02 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 4.0363D+00 1.4687D+00 Trust test= 7.45D-01 RLast= 4.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00249 0.00287 0.01100 0.01344 Eigenvalues --- 0.01587 0.02543 0.02683 0.02691 0.02720 Eigenvalues --- 0.03470 0.04224 0.04961 0.10250 0.11643 Eigenvalues --- 0.12833 0.14586 0.15285 0.15809 0.15996 Eigenvalues --- 0.16000 0.16039 0.16108 0.16689 0.19426 Eigenvalues --- 0.20140 0.22104 0.25626 0.29217 0.33058 Eigenvalues --- 0.36994 0.37143 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37362 0.37621 0.53824 Eigenvalues --- 0.57734 0.78720 RFO step: Lambda=-2.16674837D-01 EMin= 2.28416046D-03 Quartic linear search produced a step of 1.44125. Iteration 1 RMS(Cart)= 0.28467186 RMS(Int)= 0.06025740 Iteration 2 RMS(Cart)= 0.06377096 RMS(Int)= 0.01451726 Iteration 3 RMS(Cart)= 0.00853326 RMS(Int)= 0.01403628 Iteration 4 RMS(Cart)= 0.00005583 RMS(Int)= 0.01403622 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.01403622 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01403622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00235 -0.00337 -0.00292 -0.00629 2.02638 R2 2.02687 0.00222 0.00106 0.00088 0.00194 2.02881 R3 2.51022 -0.01928 -0.01929 -0.00655 -0.02584 2.48438 R4 2.00862 0.00958 0.00593 0.00910 0.01503 2.02365 R5 2.87174 -0.00146 0.02230 0.01652 0.03882 2.91056 R6 2.05751 -0.00434 -0.00259 -0.00906 -0.01166 2.04586 R7 2.54344 -0.02863 -0.01127 -0.04635 -0.05762 2.48582 R8 2.86290 0.01460 0.17675 -0.01930 0.15745 3.02035 R9 2.00872 0.00673 -0.02113 0.01883 -0.00230 2.00642 R10 2.02271 0.00243 0.00571 0.00196 0.00767 2.03038 R11 2.06893 -0.00526 -0.01227 -0.00598 -0.01825 2.05068 R12 2.02735 0.00786 0.00662 0.00136 0.00799 2.03533 R13 2.94373 -0.02353 0.26719 -0.07818 0.18901 3.13274 R14 2.02025 0.00811 0.00652 0.01541 0.02194 2.04219 R15 2.42117 -0.03867 -0.07853 -0.11257 -0.19109 2.23008 A1 2.00462 0.00409 0.01332 0.01191 0.02522 2.02984 A2 2.15888 -0.00569 -0.00879 -0.01031 -0.01911 2.13977 A3 2.11966 0.00160 -0.00457 -0.00163 -0.00621 2.11344 A4 2.11306 -0.00161 -0.00329 -0.00944 -0.01395 2.09910 A5 2.16999 -0.00437 0.01658 0.01245 0.02782 2.19781 A6 1.99967 0.00597 -0.01396 -0.00430 -0.01947 1.98020 A7 1.94534 0.01535 -0.00191 0.10789 0.09048 2.03581 A8 1.83206 0.02054 -0.01452 0.05850 0.02917 1.86123 A9 2.48870 -0.03593 0.04620 -0.13948 -0.10825 2.38045 A10 2.21995 -0.00822 0.00460 -0.03704 -0.03265 2.18731 A11 2.05379 0.00292 -0.01322 0.01907 0.00565 2.05944 A12 2.00519 0.00530 0.00687 0.01720 0.02387 2.02905 A13 1.81831 0.01655 -0.05735 0.05305 -0.00442 1.81389 A14 1.82520 0.01326 -0.07758 0.01819 -0.06231 1.76289 A15 2.06768 -0.02347 0.19333 -0.05132 0.14122 2.20890 A16 1.84186 -0.00037 -0.00494 -0.02745 -0.03663 1.80523 A17 1.98596 -0.00555 -0.06128 0.00712 -0.05618 1.92978 A18 1.90587 0.00316 -0.00905 0.00277 -0.00620 1.89967 A19 2.18749 -0.00779 0.25265 -0.06745 0.14500 2.33249 A20 1.83448 0.02909 -0.08377 0.08358 -0.02638 1.80810 A21 1.25924 0.04694 0.13919 0.29014 0.40171 1.66095 A22 2.25905 -0.01983 -0.15022 0.00060 -0.16857 2.09048 A23 1.88163 -0.03192 0.01977 -0.06289 -0.09806 1.78358 A24 1.43956 0.02093 0.00839 0.04923 0.07985 1.51942 D1 -0.01302 -0.00037 0.01975 0.01595 0.03573 0.02272 D2 3.09376 -0.00055 -0.02377 -0.03182 -0.05562 3.03814 D3 3.12026 0.00033 0.01385 0.01226 0.02614 -3.13678 D4 -0.05614 0.00014 -0.02966 -0.03551 -0.06520 -0.12135 D5 -1.87649 -0.00695 0.05733 0.03784 0.09514 -1.78135 D6 0.05302 0.00368 -0.00417 0.03417 0.03279 0.08582 D7 2.17950 0.00332 0.04771 0.01935 0.06412 2.24362 D8 1.23231 -0.00724 0.01637 -0.00728 0.00919 1.24150 D9 -3.12136 0.00339 -0.04514 -0.01094 -0.05316 3.10867 D10 -0.99488 0.00303 0.00675 -0.02576 -0.02184 -1.01672 D11 3.07141 0.00350 -0.02693 -0.00611 -0.03597 3.03544 D12 0.03446 0.00312 -0.00403 0.00193 -0.00505 0.02941 D13 -0.31218 0.00896 0.13224 0.20387 0.33906 0.02688 D14 2.93405 0.00858 0.15514 0.21191 0.36998 -2.97916 D15 3.12711 -0.00118 0.08049 0.05665 0.09898 -3.05710 D16 -0.07954 0.02026 0.21270 0.30942 0.52179 0.44225 D17 -1.41894 -0.00804 0.10545 0.18534 0.32159 -1.09735 D18 0.21849 -0.00655 -0.07346 -0.15155 -0.25804 -0.03955 D19 -2.98817 0.01489 0.05876 0.10122 0.16478 -2.82339 D20 1.95562 -0.01342 -0.04849 -0.02286 -0.03543 1.92019 D21 -0.33860 0.01955 0.11662 0.19782 0.29928 -0.03931 D22 2.88435 -0.00925 -0.07253 -0.12033 -0.18502 2.69933 D23 -1.74168 -0.01597 -0.10263 -0.10714 -0.20826 -1.94994 D24 -2.48410 0.02153 0.08461 0.15998 0.23254 -2.25156 D25 0.73885 -0.00727 -0.10454 -0.15817 -0.25176 0.48709 D26 2.39600 -0.01399 -0.13465 -0.14498 -0.27499 2.12100 D27 1.74655 0.02331 0.13769 0.18820 0.31343 2.05997 D28 -1.31369 -0.00549 -0.05147 -0.12995 -0.17088 -1.48457 D29 0.34346 -0.01221 -0.08157 -0.11676 -0.19411 0.14934 Item Value Threshold Converged? Maximum Force 0.046935 0.000450 NO RMS Force 0.015024 0.000300 NO Maximum Displacement 0.764094 0.001800 NO RMS Displacement 0.285283 0.001200 NO Predicted change in Energy=-2.848039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.877793 -0.401212 -3.052354 2 1 0 -4.561065 -1.416856 -2.918147 3 1 0 -5.866331 -0.161826 -2.708687 4 6 0 -4.104278 0.517072 -3.587895 5 1 0 -3.122023 0.262769 -3.930338 6 6 0 -2.438082 3.644717 -2.597852 7 1 0 -2.357239 4.721326 -2.517577 8 6 0 -1.582162 2.934860 -1.895087 9 1 0 -1.594554 1.877550 -1.798884 10 1 0 -0.883021 3.460730 -1.271334 11 6 0 -4.519943 1.959207 -3.933867 12 1 0 -4.673026 1.936378 -5.007945 13 1 0 -5.521622 1.984863 -3.538872 14 6 0 -3.732526 3.347970 -3.487190 15 1 0 -3.840928 4.242131 -4.084342 16 1 0 -4.495612 3.834517 -2.729807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072315 0.000000 3 H 1.073602 1.822825 0.000000 4 C 1.314677 2.096973 2.082964 0.000000 5 H 2.072306 2.432388 3.033799 1.070870 0.000000 6 C 4.746399 5.498106 5.123958 3.679478 3.698766 7 H 5.734071 6.534109 6.016263 4.676909 4.739148 8 C 4.830096 5.371960 5.348412 3.882315 3.695063 9 H 4.188508 4.572313 4.820257 3.369002 3.079574 10 H 5.834795 6.326993 6.326316 4.940453 4.723388 11 C 2.544936 3.525788 2.795105 1.540204 2.198202 12 H 3.054602 3.952717 3.333621 2.086731 2.523453 13 H 2.518843 3.588825 2.327296 2.040999 2.979417 14 C 3.944248 4.869688 4.180653 2.856979 3.176093 15 H 4.868339 5.822606 5.038802 3.767211 4.046710 16 H 4.265150 5.255157 4.224935 3.448898 4.010662 6 7 8 9 10 6 C 0.000000 7 H 1.082620 0.000000 8 C 1.315437 2.044431 0.000000 9 H 2.114892 3.030721 1.061750 0.000000 10 H 2.052247 2.305547 1.074432 1.814124 0.000000 11 C 2.993330 3.783181 3.706626 3.622529 4.750879 12 H 3.704314 4.395535 4.498921 4.447305 5.536249 13 H 3.626135 4.306343 4.373085 4.296619 5.369965 14 C 1.598301 2.172019 2.707308 3.095713 3.611428 15 H 2.129445 2.210365 3.406438 3.982557 4.156058 16 H 2.070475 2.324674 3.161381 3.621115 3.913780 11 12 13 14 15 11 C 0.000000 12 H 1.085172 0.000000 13 H 1.077052 1.697245 0.000000 14 C 1.657772 2.278120 2.249799 0.000000 15 H 2.386513 2.619528 2.866623 1.080678 0.000000 16 H 2.228708 2.970576 2.264620 1.180109 1.558694 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 -2.638016 -0.695765 0.317002 2 1 0 -3.217181 -1.560117 0.057532 3 1 0 -2.945314 -0.164049 1.197608 4 6 0 -1.594826 -0.306243 -0.381854 5 1 0 -1.302549 -0.843847 -1.260670 6 6 0 2.043424 0.038343 0.045881 7 1 0 2.950133 0.588478 0.263357 8 6 0 2.146665 -1.271992 -0.006435 9 1 0 1.335307 -1.947770 -0.117495 10 1 0 3.106526 -1.710742 0.194989 11 6 0 -0.788423 0.986662 -0.157491 12 1 0 -1.141946 1.653616 -0.937102 13 1 0 -1.258574 1.370451 0.732287 14 6 0 0.856285 1.107950 0.011133 15 1 0 1.354930 2.032805 -0.241580 16 1 0 0.968008 1.427446 1.141663 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0748072 1.7320020 1.4173459 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 208.0514319652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 0.034175 0.003619 -0.014576 Ang= 4.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721974. 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) = -231.622092375 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0037 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 -0.003808224 0.007830470 0.003378934 2 1 0.001497691 0.000477409 -0.001157503 3 1 -0.001857449 -0.001042326 0.000409370 4 6 0.026634991 0.017621269 -0.004605978 5 1 0.004460317 -0.004786594 0.001522583 6 6 -0.017824282 -0.007242343 -0.023161664 7 1 0.001360830 -0.003074465 -0.003068211 8 6 -0.009842077 0.003690867 0.002995446 9 1 -0.000030098 -0.008766852 -0.005051666 10 1 0.003345669 -0.002415662 -0.001702813 11 6 0.000557171 0.000305283 -0.000888948 12 1 0.008638851 0.008785829 -0.002613398 13 1 -0.004027479 0.017315693 0.004390766 14 6 -0.041753004 0.021786430 0.082108016 15 1 0.012170001 -0.018640500 -0.039005075 16 1 0.020477093 -0.031844506 -0.013549859 ------------------------------------------------------------------- Cartesian Forces: Max 0.082108016 RMS 0.017935038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054322750 RMS 0.014327276 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.56D-02 DEPred=-2.85D-02 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 4.0363D+00 3.8774D+00 Trust test= 1.60D+00 RLast= 1.29D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00249 0.00287 0.01273 0.01362 Eigenvalues --- 0.01604 0.02657 0.02680 0.02686 0.02740 Eigenvalues --- 0.02824 0.04271 0.04841 0.09820 0.11767 Eigenvalues --- 0.12199 0.14755 0.15524 0.15947 0.15976 Eigenvalues --- 0.15981 0.16017 0.16389 0.16872 0.19562 Eigenvalues --- 0.20008 0.21757 0.22413 0.29121 0.32923 Eigenvalues --- 0.36833 0.37110 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37263 0.37370 0.37534 0.53813 Eigenvalues --- 0.56625 0.71775 RFO step: Lambda=-4.32297277D-02 EMin= 2.29138740D-03 Quartic linear search produced a step of 0.04705. Iteration 1 RMS(Cart)= 0.08528858 RMS(Int)= 0.00792865 Iteration 2 RMS(Cart)= 0.01104316 RMS(Int)= 0.00344094 Iteration 3 RMS(Cart)= 0.00009075 RMS(Int)= 0.00343960 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00343960 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00343960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02638 -0.00015 -0.00030 0.00029 0.00000 2.02638 R2 2.02881 0.00161 0.00009 0.00292 0.00301 2.03183 R3 2.48438 -0.00155 -0.00122 -0.00552 -0.00673 2.47765 R4 2.02365 0.00474 0.00071 0.00700 0.00770 2.03135 R5 2.91056 -0.01166 0.00183 -0.02635 -0.02452 2.88604 R6 2.04586 -0.00318 -0.00055 -0.00887 -0.00942 2.03644 R7 2.48582 -0.00221 -0.00271 -0.00392 -0.00664 2.47918 R8 3.02035 -0.03861 0.00741 -0.09489 -0.08749 2.93286 R9 2.00642 0.00827 -0.00011 0.00514 0.00503 2.01145 R10 2.03038 0.00001 0.00036 0.00147 0.00183 2.03221 R11 2.05068 0.00118 -0.00086 0.00343 0.00258 2.05325 R12 2.03533 0.00577 0.00038 0.01111 0.01148 2.04682 R13 3.13274 -0.05432 0.00889 -0.16877 -0.15988 2.97286 R14 2.04219 0.00491 0.00103 0.01278 0.01381 2.05600 R15 2.23008 -0.03507 -0.00899 -0.06920 -0.07820 2.15189 A1 2.02984 0.00038 0.00119 0.00133 0.00251 2.03235 A2 2.13977 -0.00348 -0.00090 -0.01254 -0.01344 2.12633 A3 2.11344 0.00312 -0.00029 0.01128 0.01098 2.12443 A4 2.09910 0.00154 -0.00066 0.00248 0.00179 2.10089 A5 2.19781 -0.01188 0.00131 -0.03984 -0.03858 2.15923 A6 1.98020 0.01044 -0.00092 0.03756 0.03659 2.01679 A7 2.03581 0.01301 0.00426 -0.00295 0.00058 2.03640 A8 1.86123 0.01210 0.00137 -0.00657 -0.00588 1.85535 A9 2.38045 -0.02508 -0.00509 0.01147 0.00568 2.38613 A10 2.18731 -0.00627 -0.00154 -0.00817 -0.01050 2.17681 A11 2.05944 0.00645 0.00027 0.01739 0.01687 2.07631 A12 2.02905 0.00055 0.00112 -0.00074 -0.00041 2.02865 A13 1.81389 0.01991 -0.00021 0.01760 0.01579 1.82968 A14 1.76289 0.02721 -0.00293 0.09183 0.08881 1.85170 A15 2.20890 -0.03967 0.00664 -0.03287 -0.02646 2.18244 A16 1.80523 0.00134 -0.00172 0.02254 0.01864 1.82387 A17 1.92978 0.00292 -0.00264 -0.03797 -0.04145 1.88832 A18 1.89967 -0.00374 -0.00029 -0.04088 -0.04093 1.85874 A19 2.33249 -0.02862 0.00682 -0.00585 -0.01110 2.32139 A20 1.80810 0.03233 -0.00124 0.04233 0.02470 1.83280 A21 1.66095 0.01290 0.01890 0.01014 0.02729 1.68825 A22 2.09048 -0.01037 -0.00793 -0.11291 -0.12860 1.96188 A23 1.78358 -0.00144 -0.00461 0.06259 0.06018 1.84375 A24 1.51942 0.01641 0.00376 0.16328 0.17247 1.69188 D1 0.02272 -0.00130 0.00168 -0.00260 -0.00095 0.02176 D2 3.03814 0.00060 -0.00262 0.00226 -0.00033 3.03781 D3 -3.13678 -0.00048 0.00123 0.00163 0.00283 -3.13395 D4 -0.12135 0.00142 -0.00307 0.00649 0.00345 -0.11790 D5 -1.78135 -0.00938 0.00448 -0.03732 -0.03362 -1.81496 D6 0.08582 0.00628 0.00154 0.02092 0.02331 0.10912 D7 2.24362 -0.00019 0.00302 0.03177 0.03478 2.27840 D8 1.24150 -0.00803 0.00043 -0.03452 -0.03490 1.20660 D9 3.10867 0.00763 -0.00250 0.02372 0.02202 3.13069 D10 -1.01672 0.00116 -0.00103 0.03457 0.03350 -0.98322 D11 3.03544 0.00477 -0.00169 0.04869 0.04687 3.08231 D12 0.02941 -0.00208 -0.00024 -0.02885 -0.02926 0.00015 D13 0.02688 0.00292 0.01595 0.02680 0.04293 0.06980 D14 -2.97916 -0.00393 0.01741 -0.05074 -0.03320 -3.01236 D15 -3.05710 -0.00678 0.00466 -0.12572 -0.12500 3.10109 D16 0.44225 0.01360 0.02455 0.14845 0.17755 0.61980 D17 -1.09735 -0.00911 0.01513 -0.02601 -0.01187 -1.10922 D18 -0.03955 -0.00470 -0.01214 -0.10526 -0.12108 -0.16064 D19 -2.82339 0.01569 0.00775 0.16891 0.18147 -2.64192 D20 1.92019 -0.00702 -0.00167 -0.00555 -0.00796 1.91224 D21 -0.03931 0.00334 0.01408 0.06470 0.07483 0.03551 D22 2.69933 -0.01403 -0.00871 -0.21602 -0.21778 2.48155 D23 -1.94994 0.00186 -0.00980 -0.01523 -0.02707 -1.97701 D24 -2.25156 0.00830 0.01094 0.11573 0.12231 -2.12924 D25 0.48709 -0.00908 -0.01185 -0.16499 -0.17029 0.31679 D26 2.12100 0.00682 -0.01294 0.03580 0.02041 2.14141 D27 2.05997 0.00722 0.01475 0.13154 0.14179 2.20176 D28 -1.48457 -0.01016 -0.00804 -0.14918 -0.15081 -1.63539 D29 0.14934 0.00573 -0.00913 0.05162 0.03989 0.18924 Item Value Threshold Converged? Maximum Force 0.054323 0.000450 NO RMS Force 0.014327 0.000300 NO Maximum Displacement 0.285927 0.001800 NO RMS Displacement 0.090900 0.001200 NO Predicted change in Energy=-2.858154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833765 -0.349665 -3.058349 2 1 0 -4.496908 -1.358930 -2.925045 3 1 0 -5.844488 -0.138652 -2.758418 4 6 0 -4.050808 0.581859 -3.546470 5 1 0 -3.045941 0.345245 -3.846078 6 6 0 -2.503208 3.591017 -2.610496 7 1 0 -2.387040 4.661866 -2.577545 8 6 0 -1.644287 2.883717 -1.915420 9 1 0 -1.671489 1.824357 -1.815458 10 1 0 -0.880406 3.394437 -1.356729 11 6 0 -4.520734 1.997003 -3.876569 12 1 0 -4.606417 2.016117 -4.959552 13 1 0 -5.542126 2.064480 -3.522487 14 6 0 -3.800543 3.318137 -3.417451 15 1 0 -3.823994 4.090825 -4.183036 16 1 0 -4.518050 3.822384 -2.691074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072315 0.000000 3 H 1.075196 1.825599 0.000000 4 C 1.311114 2.086106 2.087450 0.000000 5 H 2.073579 2.420293 3.041221 1.074946 0.000000 6 C 4.600113 5.345630 5.009637 3.510861 3.515147 7 H 5.597596 6.389232 5.918753 4.511474 4.547147 8 C 4.683355 5.211223 5.242809 3.708128 3.483664 9 H 4.033750 4.398579 4.707069 3.193957 2.863618 10 H 5.704634 6.175209 6.252164 4.770430 4.492657 11 C 2.504859 3.488302 2.750202 1.527229 2.214553 12 H 3.043548 3.942354 3.319766 2.088684 2.542975 13 H 2.558377 3.628933 2.351386 2.103038 3.048183 14 C 3.827437 4.754193 4.069573 2.750727 3.096972 15 H 4.690683 5.633399 4.899021 3.573444 3.840348 16 H 4.200067 5.186637 4.177772 3.383936 3.948624 6 7 8 9 10 6 C 0.000000 7 H 1.077636 0.000000 8 C 1.311926 2.037623 0.000000 9 H 2.108300 3.023946 1.064413 0.000000 10 H 2.060112 2.316617 1.075400 1.816974 0.000000 11 C 2.866049 3.652617 3.592536 3.520822 4.642672 12 H 3.524466 4.195185 4.335168 4.305335 5.363139 13 H 3.520947 4.194508 4.294993 4.237150 5.309513 14 C 1.552005 2.123451 2.663506 3.054609 3.574857 15 H 2.113568 2.229020 3.369024 3.921172 4.139768 16 H 2.029683 2.293212 3.121098 3.586325 3.898214 11 12 13 14 15 11 C 0.000000 12 H 1.086535 0.000000 13 H 1.083129 1.715531 0.000000 14 C 1.573169 2.173192 2.148441 0.000000 15 H 2.227882 2.349377 2.737586 1.087987 0.000000 16 H 2.176563 2.901104 2.197773 1.138730 1.667251 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 -2.574530 -0.670595 0.297889 2 1 0 -3.140220 -1.547643 0.051638 3 1 0 -2.924959 -0.094221 1.135170 4 6 0 -1.503455 -0.326888 -0.375671 5 1 0 -1.176396 -0.915219 -1.213769 6 6 0 1.962271 0.046181 0.043504 7 1 0 2.875973 0.599333 0.186583 8 6 0 2.063052 -1.261655 0.019872 9 1 0 1.240089 -1.931783 -0.061594 10 1 0 3.032151 -1.711582 0.141924 11 6 0 -0.741543 0.977121 -0.148781 12 1 0 -1.023101 1.612696 -0.983843 13 1 0 -1.198252 1.445435 0.714507 14 6 0 0.814578 1.090902 0.052222 15 1 0 1.231829 1.971955 -0.430856 16 1 0 0.960645 1.440635 1.126027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2017568 1.8618798 1.5076600 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 212.1593707435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007379 0.002127 0.001162 Ang= 0.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722532. 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) = -231.653850176 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0025 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 -0.003338015 -0.002051519 0.005445486 2 1 0.000192655 -0.000525096 0.000222270 3 1 0.000035114 -0.000782496 -0.000621256 4 6 0.013401852 0.017567028 -0.002380206 5 1 0.001192601 -0.000781165 0.001676030 6 6 -0.008712495 -0.001377120 -0.015089698 7 1 0.003349161 0.000704893 -0.000719158 8 6 -0.002651959 -0.002552256 0.001714048 9 1 -0.001177858 -0.006739145 -0.002445215 10 1 0.000796867 -0.002147007 -0.001194384 11 6 -0.002144046 -0.006518101 -0.005565719 12 1 0.004016571 0.003661003 -0.001185374 13 1 -0.000238606 0.002162506 0.000950482 14 6 -0.020355493 0.031227574 0.045647594 15 1 0.005807435 -0.013794206 -0.011970098 16 1 0.009826218 -0.018054894 -0.014484804 ------------------------------------------------------------------- Cartesian Forces: Max 0.045647594 RMS 0.010729861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038494530 RMS 0.009971913 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.18D-02 DEPred=-2.86D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 5.0454D+00 1.7934D+00 Trust test= 1.11D+00 RLast= 5.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00250 0.00287 0.01299 0.01357 Eigenvalues --- 0.01879 0.02665 0.02685 0.02688 0.02746 Eigenvalues --- 0.03067 0.04660 0.05114 0.09737 0.11555 Eigenvalues --- 0.12218 0.14345 0.14684 0.15833 0.15976 Eigenvalues --- 0.15987 0.16013 0.16247 0.17529 0.19461 Eigenvalues --- 0.21356 0.21910 0.25002 0.28634 0.31269 Eigenvalues --- 0.36290 0.37146 0.37220 0.37229 0.37230 Eigenvalues --- 0.37231 0.37256 0.37363 0.37546 0.42666 Eigenvalues --- 0.54441 0.61138 RFO step: Lambda=-1.94349214D-02 EMin= 2.30038079D-03 Quartic linear search produced a step of 0.64994. Iteration 1 RMS(Cart)= 0.25651147 RMS(Int)= 0.01545287 Iteration 2 RMS(Cart)= 0.02119890 RMS(Int)= 0.00769104 Iteration 3 RMS(Cart)= 0.00034485 RMS(Int)= 0.00769028 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00769028 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00769028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02638 0.00058 0.00000 0.00476 0.00476 2.03114 R2 2.03183 -0.00036 0.00196 -0.00386 -0.00190 2.02993 R3 2.47765 0.00612 -0.00438 0.02756 0.02319 2.50083 R4 2.03135 0.00082 0.00501 -0.00860 -0.00359 2.02776 R5 2.88604 -0.00797 -0.01594 -0.02982 -0.04576 2.84029 R6 2.03644 0.00104 -0.00612 0.01074 0.00462 2.04106 R7 2.47918 0.00316 -0.00431 0.02941 0.02509 2.50427 R8 2.93286 -0.01837 -0.05686 -0.06882 -0.12568 2.80718 R9 2.01145 0.00651 0.00327 0.00552 0.00880 2.02024 R10 2.03221 -0.00107 0.00119 -0.00458 -0.00339 2.02882 R11 2.05325 0.00093 0.00167 0.00727 0.00894 2.06220 R12 2.04682 0.00067 0.00746 -0.00701 0.00046 2.04727 R13 2.97286 -0.01627 -0.10391 0.05971 -0.04420 2.92866 R14 2.05600 -0.00150 0.00898 -0.01289 -0.00392 2.05208 R15 2.15189 -0.02343 -0.05082 -0.04317 -0.09399 2.05789 A1 2.03235 -0.00042 0.00163 -0.01302 -0.01140 2.02095 A2 2.12633 -0.00034 -0.00874 0.01317 0.00442 2.13075 A3 2.12443 0.00076 0.00714 -0.00010 0.00703 2.13146 A4 2.10089 -0.00087 0.00116 -0.00043 0.00067 2.10156 A5 2.15923 -0.00039 -0.02507 0.00418 -0.02095 2.13828 A6 2.01679 0.00145 0.02378 -0.00144 0.02229 2.03908 A7 2.03640 0.01084 0.00038 -0.00029 0.00003 2.03643 A8 1.85535 0.01539 -0.00382 0.06715 0.06328 1.91863 A9 2.38613 -0.02624 0.00369 -0.06496 -0.06132 2.32481 A10 2.17681 -0.00466 -0.00682 -0.00227 -0.00979 2.16703 A11 2.07631 0.00422 0.01096 0.01154 0.02182 2.09813 A12 2.02865 0.00058 -0.00026 -0.00986 -0.01082 2.01783 A13 1.82968 0.01325 0.01026 0.00389 0.01159 1.84127 A14 1.85170 0.01194 0.05772 -0.00192 0.05539 1.90709 A15 2.18244 -0.03252 -0.01720 -0.06954 -0.08719 2.09525 A16 1.82387 -0.00177 0.01211 0.01267 0.02265 1.84651 A17 1.88832 0.00514 -0.02694 0.03841 0.01012 1.89845 A18 1.85874 0.00794 -0.02660 0.02801 0.00249 1.86122 A19 2.32139 -0.03849 -0.00721 -0.15350 -0.17696 2.14443 A20 1.83280 0.02229 0.01605 0.04797 0.01983 1.85263 A21 1.68825 0.01841 0.01774 0.07232 0.09833 1.78658 A22 1.96188 0.00389 -0.08359 0.01680 -0.09092 1.87096 A23 1.84375 0.00242 0.03911 0.08313 0.13627 1.98002 A24 1.69188 0.00443 0.11209 -0.01030 0.10482 1.79671 D1 0.02176 -0.00087 -0.00062 -0.00853 -0.00911 0.01266 D2 3.03781 0.00112 -0.00021 0.01438 0.01413 3.05194 D3 -3.13395 -0.00036 0.00184 -0.00462 -0.00274 -3.13669 D4 -0.11790 0.00163 0.00224 0.01829 0.02049 -0.09741 D5 -1.81496 -0.00563 -0.02185 -0.00287 -0.02549 -1.84045 D6 0.10912 0.00242 0.01515 0.01204 0.02859 0.13772 D7 2.27840 -0.00028 0.02261 -0.00620 0.01570 2.29410 D8 1.20660 -0.00386 -0.02268 0.01908 -0.00432 1.20228 D9 3.13069 0.00419 0.01431 0.03399 0.04976 -3.10274 D10 -0.98322 0.00148 0.02177 0.01575 0.03686 -0.94636 D11 3.08231 0.00239 0.03046 0.01221 0.04258 3.12490 D12 0.00015 -0.00052 -0.01902 0.02487 0.00575 0.00590 D13 0.06980 0.00074 0.02790 -0.01660 0.01140 0.08120 D14 -3.01236 -0.00216 -0.02158 -0.00395 -0.02543 -3.03779 D15 3.10109 -0.00479 -0.08124 -0.09985 -0.17935 2.92174 D16 0.61980 0.00836 0.11540 0.02626 0.14451 0.76431 D17 -1.10922 -0.00524 -0.00772 0.00827 -0.00425 -1.11348 D18 -0.16064 -0.00315 -0.07870 -0.07544 -0.15226 -0.31289 D19 -2.64192 0.01001 0.11794 0.05067 0.17161 -2.47032 D20 1.91224 -0.00360 -0.00517 0.03268 0.02284 1.93508 D21 0.03551 0.00397 0.04863 0.06189 0.09937 0.13488 D22 2.48155 -0.00651 -0.14154 -0.06870 -0.19758 2.28397 D23 -1.97701 0.00134 -0.01760 -0.03246 -0.05097 -2.02798 D24 -2.12924 0.00691 0.07950 0.07554 0.14337 -1.98588 D25 0.31679 -0.00358 -0.11068 -0.05505 -0.15358 0.16321 D26 2.14141 0.00427 0.01327 -0.01881 -0.00697 2.13444 D27 2.20176 0.00286 0.09216 0.03047 0.11139 2.31315 D28 -1.63539 -0.00763 -0.09802 -0.10012 -0.18556 -1.82095 D29 0.18924 0.00022 0.02593 -0.06389 -0.03895 0.15029 Item Value Threshold Converged? Maximum Force 0.038495 0.000450 NO RMS Force 0.009972 0.000300 NO Maximum Displacement 0.885777 0.001800 NO RMS Displacement 0.264879 0.001200 NO Predicted change in Energy=-1.984148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.609506 -0.228425 -2.957216 2 1 0 -4.165062 -1.183965 -2.745848 3 1 0 -5.656339 -0.140026 -2.733136 4 6 0 -3.908789 0.778221 -3.454214 5 1 0 -2.864992 0.658127 -3.672134 6 6 0 -2.628244 3.505059 -2.666796 7 1 0 -2.294154 4.531464 -2.628683 8 6 0 -1.889659 2.614537 -2.020552 9 1 0 -2.117027 1.571287 -1.967281 10 1 0 -1.010553 2.925704 -1.488597 11 6 0 -4.540769 2.080581 -3.858582 12 1 0 -4.557543 2.070172 -4.949672 13 1 0 -5.578562 2.086096 -3.547699 14 6 0 -3.927580 3.421721 -3.381975 15 1 0 -3.833014 4.059926 -4.255452 16 1 0 -4.588410 3.993714 -2.732340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074832 0.000000 3 H 1.074191 1.820405 0.000000 4 C 1.323385 2.101816 2.101681 0.000000 5 H 2.083365 2.437517 3.051292 1.073044 0.000000 6 C 4.236584 4.935079 4.739241 3.113755 3.028495 7 H 5.303332 6.014994 5.756563 4.168379 4.051838 8 C 4.044421 4.486884 4.720516 3.082909 2.739807 9 H 3.229766 3.520231 4.005229 2.459743 2.073605 10 H 5.005780 5.331133 5.703587 4.107932 3.653585 11 C 2.479656 3.469379 2.728044 1.503015 2.205984 12 H 3.042388 3.949720 3.317433 2.080003 2.547685 13 H 2.577740 3.651608 2.371747 2.123068 3.068882 14 C 3.737513 4.655469 4.011938 2.644553 2.975019 15 H 4.547341 5.466951 4.825097 3.378951 3.584629 16 H 4.228176 5.194975 4.269459 3.364875 3.870339 6 7 8 9 10 6 C 0.000000 7 H 1.080081 0.000000 8 C 1.325205 2.051353 0.000000 9 H 2.118995 3.038335 1.069068 0.000000 10 H 2.083442 2.350722 1.073605 1.813247 0.000000 11 C 2.665941 3.544962 3.269839 3.116236 4.335145 12 H 3.315511 4.070365 3.999210 3.885828 5.029125 13 H 3.390254 4.196635 4.027335 3.839919 5.080506 14 C 1.485496 2.113541 2.580337 2.950181 3.512827 15 H 2.069583 2.288409 3.295536 3.791262 4.111962 16 H 2.021220 2.358713 3.113202 3.544179 3.935556 11 12 13 14 15 11 C 0.000000 12 H 1.091268 0.000000 13 H 1.083371 1.734434 0.000000 14 C 1.549778 2.163610 2.130047 0.000000 15 H 2.139212 2.228453 2.728343 1.085915 0.000000 16 H 2.220533 2.935562 2.298743 1.088990 1.701434 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 -2.394636 -0.586948 0.262983 2 1 0 -2.919834 -1.499571 0.047228 3 1 0 -2.829788 0.034066 1.023818 4 6 0 -1.277528 -0.253871 -0.363497 5 1 0 -0.869266 -0.892937 -1.122668 6 6 0 1.804810 -0.073849 0.039309 7 1 0 2.841506 0.228735 0.056065 8 6 0 1.565371 -1.377242 0.036873 9 1 0 0.586856 -1.807838 0.035997 10 1 0 2.380010 -2.076242 0.056603 11 6 0 -0.596157 1.068991 -0.151784 12 1 0 -0.807918 1.652944 -1.049015 13 1 0 -1.080140 1.594085 0.662911 14 6 0 0.927025 1.121180 0.129292 15 1 0 1.352546 1.859809 -0.543442 16 1 0 1.172714 1.517380 1.113447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8249856 2.3342430 1.7635357 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 219.6534409687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 0.001729 0.004566 0.040269 Ang= 4.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723080. 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) = -231.670275605 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0016 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 0.007876024 0.002924885 0.000006764 2 1 0.000518355 0.001134722 -0.000286356 3 1 -0.000086600 0.000957386 -0.000635067 4 6 -0.008263388 -0.010076261 0.004725984 5 1 -0.001159886 -0.001034810 -0.001568986 6 6 0.025243838 -0.002779368 0.014217909 7 1 0.002542961 -0.001156426 0.000915547 8 6 -0.006901784 0.004643641 -0.004769920 9 1 -0.001536212 0.001669212 0.001610696 10 1 0.000859479 0.000879931 -0.001525950 11 6 -0.009349519 0.002035732 -0.002805647 12 1 0.001406091 0.004388859 0.002757078 13 1 -0.000986065 -0.004316854 -0.000548927 14 6 -0.000378113 0.009885889 -0.008802796 15 1 0.000455187 0.000020006 -0.001874401 16 1 -0.010240370 -0.009176544 -0.001415929 ------------------------------------------------------------------- Cartesian Forces: Max 0.025243838 RMS 0.006035004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022888757 RMS 0.004437525 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.64D-02 DEPred=-1.98D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 5.0454D+00 1.8723D+00 Trust test= 8.28D-01 RLast= 6.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00249 0.00289 0.01274 0.01337 Eigenvalues --- 0.02594 0.02684 0.02688 0.02721 0.03287 Eigenvalues --- 0.03828 0.04295 0.05210 0.09121 0.10603 Eigenvalues --- 0.12104 0.14276 0.15454 0.15886 0.15969 Eigenvalues --- 0.16001 0.16019 0.16799 0.17611 0.20130 Eigenvalues --- 0.21517 0.22233 0.25642 0.29190 0.32028 Eigenvalues --- 0.35278 0.37164 0.37216 0.37230 0.37231 Eigenvalues --- 0.37237 0.37351 0.37385 0.37532 0.40420 Eigenvalues --- 0.54362 0.60725 RFO step: Lambda=-8.87191089D-03 EMin= 2.32139797D-03 Quartic linear search produced a step of -0.10379. Iteration 1 RMS(Cart)= 0.10748296 RMS(Int)= 0.00526737 Iteration 2 RMS(Cart)= 0.00732804 RMS(Int)= 0.00071602 Iteration 3 RMS(Cart)= 0.00003589 RMS(Int)= 0.00071553 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00085 -0.00049 -0.00140 -0.00189 2.02925 R2 2.02993 0.00003 0.00020 -0.00001 0.00018 2.03011 R3 2.50083 -0.00856 -0.00241 -0.00957 -0.01198 2.48886 R4 2.02776 -0.00069 0.00037 0.00067 0.00104 2.02880 R5 2.84029 0.00541 0.00475 0.00086 0.00561 2.84590 R6 2.04106 -0.00028 -0.00048 -0.00339 -0.00387 2.03719 R7 2.50427 -0.01134 -0.00260 -0.01881 -0.02141 2.48286 R8 2.80718 0.02289 0.01304 0.10454 0.11758 2.92476 R9 2.02024 -0.00122 -0.00091 0.00266 0.00175 2.02199 R10 2.02882 0.00020 0.00035 0.00019 0.00054 2.02936 R11 2.06220 -0.00282 -0.00093 -0.00615 -0.00708 2.05512 R12 2.04727 0.00077 -0.00005 0.00456 0.00452 2.05179 R13 2.92866 0.00692 0.00459 0.03024 0.03483 2.96348 R14 2.05208 0.00156 0.00041 0.00668 0.00708 2.05916 R15 2.05789 0.00055 0.00976 -0.06686 -0.05711 2.00079 A1 2.02095 0.00138 0.00118 0.00737 0.00855 2.02951 A2 2.13075 -0.00052 -0.00046 -0.00591 -0.00637 2.12437 A3 2.13146 -0.00086 -0.00073 -0.00143 -0.00216 2.12930 A4 2.10156 -0.00357 -0.00007 -0.01419 -0.01446 2.08710 A5 2.13828 0.00648 0.00217 0.02209 0.02407 2.16235 A6 2.03908 -0.00286 -0.00231 -0.00450 -0.00701 2.03206 A7 2.03643 -0.00159 0.00000 0.00548 0.00507 2.04150 A8 1.91863 0.00453 -0.00657 0.01595 0.00898 1.92760 A9 2.32481 -0.00294 0.00636 -0.01717 -0.01122 2.31359 A10 2.16703 -0.00008 0.00102 -0.01075 -0.00983 2.15719 A11 2.09813 -0.00109 -0.00226 0.00577 0.00341 2.10154 A12 2.01783 0.00116 0.00112 0.00558 0.00661 2.02444 A13 1.84127 0.00278 -0.00120 0.02838 0.02649 1.86777 A14 1.90709 -0.00287 -0.00575 0.00884 0.00313 1.91022 A15 2.09525 0.00004 0.00905 -0.02874 -0.01983 2.07542 A16 1.84651 0.00016 -0.00235 0.01907 0.01691 1.86343 A17 1.89845 -0.00385 -0.00105 -0.04541 -0.04632 1.85212 A18 1.86122 0.00365 -0.00026 0.02266 0.02256 1.88378 A19 2.14443 0.00395 0.01837 -0.02534 -0.00595 2.13848 A20 1.85263 -0.00105 -0.00206 0.01489 0.01538 1.86801 A21 1.78658 0.00783 -0.01021 0.06480 0.05258 1.83916 A22 1.87096 -0.00064 0.00944 -0.06082 -0.04928 1.82168 A23 1.98002 -0.01277 -0.01414 -0.06943 -0.08470 1.89533 A24 1.79671 0.00325 -0.01088 0.10787 0.09445 1.89116 D1 0.01266 -0.00002 0.00095 -0.01431 -0.01332 -0.00066 D2 3.05194 0.00037 -0.00147 0.02604 0.02453 3.07647 D3 -3.13669 0.00008 0.00028 -0.00925 -0.00892 3.13757 D4 -0.09741 0.00046 -0.00213 0.03111 0.02893 -0.06848 D5 -1.84045 -0.00245 0.00265 -0.15252 -0.15020 -1.99065 D6 0.13772 -0.00218 -0.00297 -0.11234 -0.11531 0.02240 D7 2.29410 0.00032 -0.00163 -0.09536 -0.09677 2.19732 D8 1.20228 -0.00214 0.00045 -0.11413 -0.11393 1.08834 D9 -3.10274 -0.00187 -0.00516 -0.07395 -0.07905 3.10140 D10 -0.94636 0.00063 -0.00383 -0.05697 -0.06051 -1.00686 D11 3.12490 -0.00190 -0.00442 -0.01584 -0.02026 3.10464 D12 0.00590 -0.00126 -0.00060 -0.04911 -0.04971 -0.04381 D13 0.08120 -0.00218 -0.00118 -0.07963 -0.08082 0.00039 D14 -3.03779 -0.00153 0.00264 -0.11291 -0.11027 3.13513 D15 2.92174 0.00129 0.01861 -0.14951 -0.13105 2.79069 D16 0.76431 0.00015 -0.01500 -0.05776 -0.07180 0.69252 D17 -1.11348 -0.00598 0.00044 -0.20428 -0.20466 -1.31813 D18 -0.31289 0.00133 0.01580 -0.08918 -0.07353 -0.38642 D19 -2.47032 0.00018 -0.01781 0.00256 -0.01428 -2.48460 D20 1.93508 -0.00595 -0.00237 -0.14396 -0.14714 1.78794 D21 0.13488 0.00010 -0.01031 -0.05131 -0.06032 0.07456 D22 2.28397 0.00110 0.02051 -0.10928 -0.08942 2.19455 D23 -2.02798 -0.00199 0.00529 -0.05172 -0.04623 -2.07422 D24 -1.98588 -0.00035 -0.01488 -0.02853 -0.04274 -2.02862 D25 0.16321 0.00066 0.01594 -0.08651 -0.07184 0.09137 D26 2.13444 -0.00243 0.00072 -0.02894 -0.02866 2.10579 D27 2.31315 -0.00053 -0.01156 -0.04041 -0.05089 2.26226 D28 -1.82095 0.00048 0.01926 -0.09838 -0.07999 -1.90093 D29 0.15029 -0.00262 0.00404 -0.04082 -0.03680 0.11349 Item Value Threshold Converged? Maximum Force 0.022889 0.000450 NO RMS Force 0.004438 0.000300 NO Maximum Displacement 0.355164 0.001800 NO RMS Displacement 0.110044 0.001200 NO Predicted change in Energy=-5.596480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533302 -0.201648 -2.931433 2 1 0 -4.039548 -1.136984 -2.745787 3 1 0 -5.551514 -0.126687 -2.597189 4 6 0 -3.920671 0.797413 -3.532408 5 1 0 -2.900861 0.681359 -3.847251 6 6 0 -2.599285 3.488709 -2.633487 7 1 0 -2.168099 4.475015 -2.692120 8 6 0 -1.941508 2.591416 -1.934586 9 1 0 -2.288278 1.591152 -1.779336 10 1 0 -0.997958 2.837559 -1.484730 11 6 0 -4.588398 2.099200 -3.889451 12 1 0 -4.611180 2.157894 -4.975149 13 1 0 -5.621209 2.079337 -3.555114 14 6 0 -3.946301 3.441495 -3.394243 15 1 0 -3.821452 4.032426 -4.301204 16 1 0 -4.640640 3.936539 -2.766691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073830 0.000000 3 H 1.074288 1.824506 0.000000 4 C 1.317046 2.091602 2.094814 0.000000 5 H 2.069610 2.411681 3.039992 1.073595 0.000000 6 C 4.177072 4.846030 4.667769 3.130047 3.073334 7 H 5.246202 5.916057 5.712457 4.159609 4.032752 8 C 3.938567 4.354399 4.567195 3.112646 2.868268 9 H 3.095414 3.382854 3.777375 2.523487 2.340780 10 H 4.881433 5.161253 5.546097 4.110648 3.721793 11 C 2.492937 3.475930 2.748110 1.505984 2.204503 12 H 3.122543 4.019085 3.429028 2.099813 2.525372 13 H 2.602962 3.674423 2.406038 2.129712 3.072455 14 C 3.719040 4.625112 3.992985 2.647813 2.986053 15 H 4.506704 5.402748 4.816119 3.326589 3.504741 16 H 4.142855 5.109049 4.167520 3.310405 3.845859 6 7 8 9 10 6 C 0.000000 7 H 1.078034 0.000000 8 C 1.313875 2.042828 0.000000 9 H 2.104049 3.027257 1.069991 0.000000 10 H 2.075545 2.346973 1.073892 1.818035 0.000000 11 C 2.732170 3.596657 3.327130 3.162475 4.383961 12 H 3.361870 4.068159 4.069412 3.991277 5.069551 13 H 3.459444 4.290454 4.053213 3.807905 5.122093 14 C 1.547718 2.173279 2.621531 2.963231 3.564226 15 H 2.137896 2.349172 3.348369 3.830177 4.163214 16 H 2.094140 2.531595 3.128428 3.465446 4.015010 11 12 13 14 15 11 C 0.000000 12 H 1.087522 0.000000 13 H 1.085760 1.744371 0.000000 14 C 1.568208 2.142186 2.164872 0.000000 15 H 2.120167 2.142835 2.758683 1.089662 0.000000 16 H 2.153864 2.835794 2.243284 1.058771 1.742123 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 -2.320970 -0.671891 0.251981 2 1 0 -2.802397 -1.588415 -0.033191 3 1 0 -2.726714 -0.168349 1.109834 4 6 0 -1.288364 -0.196169 -0.412867 5 1 0 -0.912102 -0.733413 -1.262810 6 6 0 1.810757 -0.105056 0.016483 7 1 0 2.843278 0.178003 -0.109756 8 6 0 1.546549 -1.391365 0.059725 9 1 0 0.565418 -1.789437 0.214011 10 1 0 2.332080 -2.112255 -0.068733 11 6 0 -0.627316 1.121883 -0.106692 12 1 0 -0.801675 1.771462 -0.961298 13 1 0 -1.119349 1.584164 0.743645 14 6 0 0.918626 1.152074 0.154894 15 1 0 1.297839 1.891653 -0.549792 16 1 0 1.087935 1.509729 1.136940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4934523 2.3867367 1.7719552 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 218.7475297362 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014495 -0.001666 -0.003905 Ang= -1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723174. 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) = -231.673068967 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 0.001319991 -0.000653197 0.001140825 2 1 -0.000059660 0.000187895 0.000333025 3 1 -0.000283166 -0.000037366 -0.000431772 4 6 -0.001734690 -0.001886213 0.000855767 5 1 0.000241841 0.000711842 -0.001055212 6 6 -0.007247007 0.005768789 -0.011634990 7 1 0.000670572 0.000130264 -0.001251982 8 6 -0.002590990 -0.006247771 0.000310570 9 1 -0.000567600 0.000243116 -0.000474595 10 1 -0.000971421 0.001280713 0.001622495 11 6 -0.000212601 0.000086011 0.000291599 12 1 -0.001474158 -0.001622010 0.000865053 13 1 0.001555543 -0.002043305 -0.000581379 14 6 0.024611701 -0.012224703 -0.007263256 15 1 0.001194367 0.005240043 0.008623170 16 1 -0.014452723 0.011065892 0.008650684 ------------------------------------------------------------------- Cartesian Forces: Max 0.024611701 RMS 0.005805365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019779479 RMS 0.003981916 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.79D-03 DEPred=-5.60D-03 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.11D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00240 0.00313 0.01297 0.01351 Eigenvalues --- 0.02646 0.02683 0.02694 0.02881 0.03472 Eigenvalues --- 0.03934 0.05051 0.05353 0.09678 0.10323 Eigenvalues --- 0.13010 0.13767 0.15578 0.15889 0.15991 Eigenvalues --- 0.16010 0.16037 0.16878 0.18086 0.20669 Eigenvalues --- 0.21415 0.23509 0.25659 0.28619 0.31259 Eigenvalues --- 0.36262 0.37139 0.37217 0.37228 0.37230 Eigenvalues --- 0.37241 0.37277 0.37476 0.37586 0.45554 Eigenvalues --- 0.54364 0.59312 RFO step: Lambda=-4.06345212D-03 EMin= 2.20733062D-03 Quartic linear search produced a step of -0.27566. Iteration 1 RMS(Cart)= 0.13452655 RMS(Int)= 0.00707316 Iteration 2 RMS(Cart)= 0.01131076 RMS(Int)= 0.00016786 Iteration 3 RMS(Cart)= 0.00006497 RMS(Int)= 0.00016256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02925 -0.00013 0.00052 -0.00095 -0.00042 2.02882 R2 2.03011 0.00013 -0.00005 0.00033 0.00028 2.03039 R3 2.48886 0.00040 0.00330 -0.00751 -0.00421 2.48465 R4 2.02880 0.00046 -0.00029 -0.00135 -0.00164 2.02716 R5 2.84590 0.00142 -0.00155 0.01219 0.01064 2.85654 R6 2.03719 0.00046 0.00107 0.00130 0.00236 2.03955 R7 2.48286 0.00193 0.00590 -0.00526 0.00064 2.48351 R8 2.92476 -0.01490 -0.03241 -0.02462 -0.05703 2.86773 R9 2.02199 -0.00011 -0.00048 -0.00369 -0.00418 2.01781 R10 2.02936 0.00012 -0.00015 0.00035 0.00021 2.02957 R11 2.05512 -0.00092 0.00195 -0.00373 -0.00178 2.05334 R12 2.05179 -0.00162 -0.00124 -0.00184 -0.00308 2.04871 R13 2.96348 0.00432 -0.00960 0.03475 0.02515 2.98863 R14 2.05916 -0.00420 -0.00195 -0.00552 -0.00747 2.05169 R15 2.00079 0.01978 0.01574 0.04016 0.05590 2.05668 A1 2.02951 0.00000 -0.00236 0.00175 -0.00061 2.02890 A2 2.12437 0.00026 0.00176 0.00093 0.00269 2.12706 A3 2.12930 -0.00026 0.00060 -0.00267 -0.00207 2.12722 A4 2.08710 0.00000 0.00399 -0.00582 -0.00178 2.08532 A5 2.16235 0.00217 -0.00663 0.01416 0.00757 2.16992 A6 2.03206 -0.00215 0.00193 -0.00809 -0.00611 2.02596 A7 2.04150 0.00509 -0.00140 0.00197 0.00034 2.04184 A8 1.92760 0.00464 -0.00247 0.03576 0.03302 1.96062 A9 2.31359 -0.00976 0.00309 -0.03872 -0.03588 2.27771 A10 2.15719 -0.00060 0.00271 0.00090 0.00341 2.16060 A11 2.10154 -0.00035 -0.00094 -0.00438 -0.00552 2.09602 A12 2.02444 0.00096 -0.00182 0.00367 0.00165 2.02608 A13 1.86777 -0.00025 -0.00730 -0.00357 -0.01077 1.85699 A14 1.91022 -0.00037 -0.00086 -0.00973 -0.01062 1.89960 A15 2.07542 -0.00289 0.00547 -0.00018 0.00533 2.08075 A16 1.86343 -0.00094 -0.00466 -0.00251 -0.00734 1.85609 A17 1.85212 0.00270 0.01277 0.00734 0.02009 1.87221 A18 1.88378 0.00191 -0.00622 0.00867 0.00240 1.88618 A19 2.13848 -0.00828 0.00164 -0.02176 -0.02001 2.11847 A20 1.86801 -0.00256 -0.00424 -0.01382 -0.01762 1.85039 A21 1.83916 0.00412 -0.01449 0.02955 0.01533 1.85448 A22 1.82168 0.00943 0.01358 0.04165 0.05538 1.87706 A23 1.89533 0.00102 0.02335 -0.02654 -0.00317 1.89215 A24 1.89116 -0.00400 -0.02604 -0.00982 -0.03518 1.85599 D1 -0.00066 0.00015 0.00367 0.00417 0.00783 0.00717 D2 3.07647 0.00044 -0.00676 0.00855 0.00180 3.07827 D3 3.13757 0.00028 0.00246 0.00768 0.01013 -3.13548 D4 -0.06848 0.00056 -0.00797 0.01206 0.00409 -0.06438 D5 -1.99065 0.00042 0.04140 -0.06728 -0.02586 -2.01651 D6 0.02240 -0.00101 0.03179 -0.07707 -0.04525 -0.02285 D7 2.19732 -0.00100 0.02668 -0.07397 -0.04732 2.15001 D8 1.08834 0.00076 0.03141 -0.06299 -0.03159 1.05676 D9 3.10140 -0.00066 0.02179 -0.07278 -0.05098 3.05043 D10 -1.00686 -0.00066 0.01668 -0.06968 -0.05304 -1.05991 D11 3.10464 -0.00038 0.00558 -0.03306 -0.02726 3.07737 D12 -0.04381 0.00149 0.01370 0.00050 0.01442 -0.02939 D13 0.00039 0.00046 0.02228 0.00399 0.02605 0.02644 D14 3.13513 0.00233 0.03040 0.03755 0.06773 -3.08032 D15 2.79069 0.00151 0.03613 -0.12936 -0.09310 2.69758 D16 0.69252 -0.00326 0.01979 -0.15882 -0.13917 0.55334 D17 -1.31813 0.00051 0.05642 -0.15528 -0.09843 -1.41657 D18 -0.38642 0.00074 0.02027 -0.16504 -0.14492 -0.53134 D19 -2.48460 -0.00403 0.00394 -0.19450 -0.19099 -2.67558 D20 1.78794 -0.00026 0.04056 -0.19096 -0.15024 1.63769 D21 0.07456 0.00022 0.01663 -0.11344 -0.09682 -0.02226 D22 2.19455 -0.00047 0.02465 -0.10977 -0.08520 2.10935 D23 -2.07422 0.00006 0.01274 -0.11219 -0.09950 -2.17371 D24 -2.02862 0.00028 0.01178 -0.11455 -0.10266 -2.13128 D25 0.09137 -0.00041 0.01980 -0.11088 -0.09103 0.00033 D26 2.10579 0.00012 0.00790 -0.11331 -0.10534 2.00045 D27 2.26226 -0.00083 0.01403 -0.11923 -0.10520 2.15707 D28 -1.90093 -0.00152 0.02205 -0.11556 -0.09357 -1.99451 D29 0.11349 -0.00099 0.01014 -0.11798 -0.10787 0.00561 Item Value Threshold Converged? Maximum Force 0.019779 0.000450 NO RMS Force 0.003982 0.000300 NO Maximum Displacement 0.460214 0.001800 NO RMS Displacement 0.133922 0.001200 NO Predicted change in Energy=-3.233555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.433269 -0.196857 -2.930148 2 1 0 -3.924677 -1.134541 -2.808859 3 1 0 -5.398811 -0.116444 -2.465734 4 6 0 -3.903721 0.797575 -3.607961 5 1 0 -2.939228 0.673304 -4.060795 6 6 0 -2.586003 3.459614 -2.687066 7 1 0 -2.043181 4.382586 -2.822433 8 6 0 -2.060631 2.572782 -1.871790 9 1 0 -2.531813 1.649646 -1.614957 10 1 0 -1.118342 2.770485 -1.395889 11 6 0 -4.601275 2.110764 -3.879864 12 1 0 -4.737181 2.168779 -4.956349 13 1 0 -5.595179 2.075136 -3.448327 14 6 0 -3.914841 3.459270 -3.419944 15 1 0 -3.768981 4.070814 -4.305101 16 1 0 -4.613071 4.001283 -2.784961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073606 0.000000 3 H 1.074438 1.824097 0.000000 4 C 1.314818 2.090950 2.091747 0.000000 5 H 2.065842 2.409721 3.036029 1.072729 0.000000 6 C 4.103810 4.786767 4.555114 3.109804 3.126567 7 H 5.166761 5.829142 5.623945 4.114726 4.011884 8 C 3.797425 4.254058 4.327603 3.092351 3.028481 9 H 2.958857 3.334241 3.473121 2.565194 2.664837 10 H 4.706146 5.012108 5.272698 4.067428 3.849093 11 C 2.501060 3.483797 2.756135 1.511615 2.204865 12 H 3.129551 4.022910 3.444294 2.095951 2.504216 13 H 2.603938 3.674442 2.409787 2.125718 3.065016 14 C 3.725041 4.634288 3.987281 2.668351 3.020615 15 H 4.532636 5.418367 4.855177 3.349366 3.505887 16 H 4.204496 5.181809 4.204161 3.382936 3.937632 6 7 8 9 10 6 C 0.000000 7 H 1.079286 0.000000 8 C 1.314215 2.044362 0.000000 9 H 2.104362 3.027494 1.067782 0.000000 10 H 2.072696 2.342909 1.074001 1.817188 0.000000 11 C 2.702496 3.580947 3.271192 3.102436 4.328532 12 H 3.382819 4.088053 4.103857 4.037085 5.112233 13 H 3.398740 4.281677 3.902070 3.595344 4.973739 14 C 1.517538 2.170862 2.573079 2.906112 3.520175 15 H 2.095481 2.296496 3.329198 3.824855 4.144908 16 H 2.100475 2.598294 3.064220 3.351230 3.956958 11 12 13 14 15 11 C 0.000000 12 H 1.086580 0.000000 13 H 1.084130 1.737545 0.000000 14 C 1.581514 2.168445 2.177193 0.000000 15 H 2.171482 2.231428 2.837568 1.085710 0.000000 16 H 2.184723 2.844012 2.261556 1.088350 1.740158 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 -2.283311 -0.665726 0.222238 2 1 0 -2.808350 -1.525993 -0.147768 3 1 0 -2.600571 -0.289966 1.177522 4 6 0 -1.306196 -0.104326 -0.455125 5 1 0 -1.024558 -0.508102 -1.408221 6 6 0 1.778946 -0.160873 -0.068364 7 1 0 2.804606 0.034810 -0.341469 8 6 0 1.436925 -1.418140 0.103277 9 1 0 0.469291 -1.731311 0.428496 10 1 0 2.157545 -2.198652 -0.054789 11 6 0 -0.583025 1.151664 -0.025595 12 1 0 -0.804384 1.905119 -0.776570 13 1 0 -1.019126 1.507169 0.901102 14 6 0 0.987847 1.114942 0.153851 15 1 0 1.411775 1.851816 -0.521476 16 1 0 1.226660 1.449865 1.161473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4264025 2.4555154 1.8158559 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 219.4583127386 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.014904 -0.004546 0.016289 Ang= -2.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723237. 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) = -231.675964854 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.001590403 -0.001844089 0.002017879 2 1 0.000152146 0.000161172 -0.000069411 3 1 -0.000323701 -0.000118178 -0.000059255 4 6 0.001399651 0.003334218 -0.001206471 5 1 0.002096695 0.001013943 0.000075417 6 6 0.002040420 0.003302394 0.000368012 7 1 0.000100364 -0.001376543 -0.002321390 8 6 -0.000747158 -0.001045846 0.003847452 9 1 -0.001136050 -0.001935749 -0.001883749 10 1 0.000373982 -0.000135532 -0.000010120 11 6 -0.001190343 0.002220672 0.001910590 12 1 -0.000394685 0.001756733 0.000358953 13 1 0.000683895 -0.001077614 0.000345842 14 6 0.001776467 -0.003202560 -0.001878273 15 1 -0.002490986 -0.000060780 0.000903534 16 1 -0.000750294 -0.000992240 -0.002399008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847452 RMS 0.001608722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006647156 RMS 0.002056146 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.90D-03 DEPred=-3.23D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 5.0454D+00 1.4673D+00 Trust test= 8.96D-01 RLast= 4.89D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00241 0.00349 0.01306 0.01378 Eigenvalues --- 0.02660 0.02685 0.02688 0.02912 0.03410 Eigenvalues --- 0.03905 0.05029 0.05285 0.09564 0.10386 Eigenvalues --- 0.13644 0.14372 0.15546 0.15895 0.16001 Eigenvalues --- 0.16007 0.16197 0.16819 0.18439 0.20659 Eigenvalues --- 0.21350 0.23227 0.26412 0.28992 0.31986 Eigenvalues --- 0.35541 0.37073 0.37216 0.37228 0.37230 Eigenvalues --- 0.37236 0.37299 0.37391 0.37569 0.40475 Eigenvalues --- 0.54411 0.59254 RFO step: Lambda=-2.31955492D-03 EMin= 2.17747777D-03 Quartic linear search produced a step of 0.10695. Iteration 1 RMS(Cart)= 0.14516981 RMS(Int)= 0.00935927 Iteration 2 RMS(Cart)= 0.01482404 RMS(Int)= 0.00011779 Iteration 3 RMS(Cart)= 0.00011268 RMS(Int)= 0.00009503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00008 -0.00005 -0.00023 -0.00028 2.02854 R2 2.03039 0.00026 0.00003 0.00060 0.00063 2.03102 R3 2.48465 0.00305 -0.00045 0.00298 0.00253 2.48717 R4 2.02716 0.00174 -0.00017 0.00334 0.00317 2.03033 R5 2.85654 -0.00128 0.00114 -0.00114 0.00000 2.85654 R6 2.03955 -0.00084 0.00025 -0.00181 -0.00156 2.03800 R7 2.48351 0.00271 0.00007 0.00465 0.00472 2.48823 R8 2.86773 0.00055 -0.00610 0.00342 -0.00268 2.86505 R9 2.01781 0.00172 -0.00045 0.00193 0.00148 2.01930 R10 2.02957 0.00030 0.00002 0.00081 0.00083 2.03040 R11 2.05334 -0.00021 -0.00019 -0.00109 -0.00128 2.05206 R12 2.04871 -0.00045 -0.00033 -0.00151 -0.00184 2.04687 R13 2.98863 -0.00599 0.00269 -0.02043 -0.01774 2.97089 R14 2.05169 -0.00111 -0.00080 -0.00470 -0.00550 2.04619 R15 2.05668 -0.00141 0.00598 0.00272 0.00869 2.06538 A1 2.02890 0.00010 -0.00007 0.00098 0.00091 2.02981 A2 2.12706 -0.00033 0.00029 -0.00126 -0.00097 2.12609 A3 2.12722 0.00023 -0.00022 0.00029 0.00006 2.12729 A4 2.08532 0.00097 -0.00019 0.00385 0.00355 2.08887 A5 2.16992 -0.00039 0.00081 0.00300 0.00370 2.17362 A6 2.02596 -0.00055 -0.00065 -0.00520 -0.00597 2.01999 A7 2.04184 0.00403 0.00004 0.01387 0.01382 2.05565 A8 1.96062 0.00228 0.00353 0.02259 0.02603 1.98665 A9 2.27771 -0.00629 -0.00384 -0.03461 -0.03854 2.23917 A10 2.16060 -0.00211 0.00036 -0.01105 -0.01094 2.14966 A11 2.09602 0.00118 -0.00059 0.00600 0.00515 2.10117 A12 2.02608 0.00098 0.00018 0.00633 0.00625 2.03233 A13 1.85699 0.00331 -0.00115 0.00837 0.00706 1.86405 A14 1.89960 0.00123 -0.00114 -0.00189 -0.00291 1.89669 A15 2.08075 -0.00665 0.00057 -0.02169 -0.02113 2.05962 A16 1.85609 -0.00066 -0.00078 0.00201 0.00121 1.85730 A17 1.87221 -0.00002 0.00215 -0.00842 -0.00635 1.86586 A18 1.88618 0.00322 0.00026 0.02325 0.02354 1.90971 A19 2.11847 -0.00638 -0.00214 -0.03083 -0.03290 2.08557 A20 1.85039 0.00367 -0.00188 0.02281 0.02108 1.87147 A21 1.85448 0.00315 0.00164 0.01326 0.01466 1.86915 A22 1.87706 0.00085 0.00592 0.01065 0.01681 1.89387 A23 1.89215 0.00048 -0.00034 -0.00255 -0.00290 1.88925 A24 1.85599 -0.00136 -0.00376 -0.01218 -0.01603 1.83995 D1 0.00717 -0.00023 0.00084 -0.00924 -0.00845 -0.00128 D2 3.07827 0.00034 0.00019 0.01973 0.01996 3.09823 D3 -3.13548 -0.00008 0.00108 -0.00531 -0.00426 -3.13974 D4 -0.06438 0.00048 0.00044 0.02367 0.02415 -0.04024 D5 -2.01651 -0.00100 -0.00277 0.04462 0.04186 -1.97465 D6 -0.02285 0.00049 -0.00484 0.05028 0.04545 0.02260 D7 2.15001 0.00082 -0.00506 0.06371 0.05873 2.20873 D8 1.05676 -0.00040 -0.00338 0.07302 0.06959 1.12635 D9 3.05043 0.00110 -0.00545 0.07868 0.07318 3.12360 D10 -1.05991 0.00142 -0.00567 0.09211 0.08646 -0.97345 D11 3.07737 0.00182 -0.00292 0.05525 0.05234 3.12971 D12 -0.02939 0.00012 0.00154 0.00882 0.01037 -0.01902 D13 0.02644 0.00118 0.00279 0.02600 0.02878 0.05523 D14 -3.08032 -0.00052 0.00724 -0.02043 -0.01319 -3.09351 D15 2.69758 -0.00041 -0.00996 -0.13557 -0.14552 2.55206 D16 0.55334 -0.00024 -0.01488 -0.14841 -0.16318 0.39016 D17 -1.41657 -0.00168 -0.01053 -0.15041 -0.16105 -1.57761 D18 -0.53134 0.00031 -0.01550 -0.10759 -0.12309 -0.65443 D19 -2.67558 0.00048 -0.02043 -0.12043 -0.14075 -2.81633 D20 1.63769 -0.00096 -0.01607 -0.12243 -0.13862 1.49908 D21 -0.02226 -0.00063 -0.01035 -0.12838 -0.13855 -0.16081 D22 2.10935 0.00044 -0.00911 -0.11011 -0.11914 1.99021 D23 -2.17371 -0.00046 -0.01064 -0.12015 -0.13078 -2.30449 D24 -2.13128 -0.00043 -0.01098 -0.11746 -0.12839 -2.25966 D25 0.00033 0.00065 -0.00974 -0.09919 -0.10898 -0.10865 D26 2.00045 -0.00026 -0.01127 -0.10923 -0.12062 1.87984 D27 2.15707 -0.00122 -0.01125 -0.12694 -0.13814 2.01893 D28 -1.99451 -0.00015 -0.01001 -0.10867 -0.11874 -2.11325 D29 0.00561 -0.00105 -0.01154 -0.11871 -0.13037 -0.12476 Item Value Threshold Converged? Maximum Force 0.006647 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.493271 0.001800 NO RMS Displacement 0.143562 0.001200 NO Predicted change in Energy=-1.490081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.333481 -0.194546 -2.961436 2 1 0 -3.781114 -1.112233 -2.890351 3 1 0 -5.274974 -0.164139 -2.443946 4 6 0 -3.883642 0.834730 -3.647368 5 1 0 -2.938082 0.765027 -4.152743 6 6 0 -2.566824 3.411549 -2.729300 7 1 0 -1.888488 4.205889 -2.997561 8 6 0 -2.185438 2.569243 -1.791857 9 1 0 -2.792841 1.758337 -1.452258 10 1 0 -1.220545 2.670364 -1.330146 11 6 0 -4.632824 2.134457 -3.832867 12 1 0 -4.888197 2.202004 -4.886151 13 1 0 -5.570400 2.074271 -3.293832 14 6 0 -3.897086 3.471194 -3.454186 15 1 0 -3.744182 4.047411 -4.358093 16 1 0 -4.572086 4.070637 -2.838082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073458 0.000000 3 H 1.074770 1.824768 0.000000 4 C 1.316156 2.091471 2.093268 0.000000 5 H 2.070539 2.414217 3.040461 1.074405 0.000000 6 C 4.022299 4.686688 4.494558 3.035928 3.027888 7 H 5.034196 5.645880 5.556251 3.970845 3.778310 8 C 3.690601 4.160065 4.176342 3.055381 3.065200 9 H 2.909457 3.359311 3.292468 2.619428 2.881038 10 H 4.534224 4.826882 5.070834 3.978838 3.814091 11 C 2.504647 3.486366 2.761341 1.511614 2.202229 12 H 3.123410 4.024055 3.422367 2.100751 2.530956 13 H 2.605377 3.676704 2.412480 2.122877 3.062834 14 C 3.724365 4.619433 4.016816 2.643567 2.954828 15 H 4.504678 5.364472 4.872827 3.293312 3.386150 16 H 4.273633 5.243140 4.310769 3.405877 3.914762 6 7 8 9 10 6 C 0.000000 7 H 1.078462 0.000000 8 C 1.316713 2.054388 0.000000 9 H 2.101197 3.032545 1.068567 0.000000 10 H 2.078329 2.363104 1.074439 1.821763 0.000000 11 C 2.667805 3.538354 3.216281 3.032212 4.265496 12 H 3.391723 4.071926 4.124855 4.047095 5.129932 13 H 3.335938 4.264745 3.736161 3.347543 4.809639 14 C 1.516118 2.186950 2.550802 2.856738 3.509522 15 H 2.107952 2.306462 3.346675 3.819528 4.175341 16 H 2.113600 2.691732 3.007467 3.230008 3.932869 11 12 13 14 15 11 C 0.000000 12 H 1.085903 0.000000 13 H 1.083158 1.737009 0.000000 14 C 1.572125 2.154917 2.185655 0.000000 15 H 2.173693 2.234534 2.891540 1.082799 0.000000 16 H 2.177632 2.790395 2.278117 1.092951 1.731010 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 -2.253967 -0.662806 0.156364 2 1 0 -2.776446 -1.487647 -0.289694 3 1 0 -2.569884 -0.376506 1.142953 4 6 0 -1.282720 -0.035147 -0.472117 5 1 0 -0.996611 -0.350063 -1.458684 6 6 0 1.731070 -0.211616 -0.151516 7 1 0 2.683956 -0.096631 -0.643316 8 6 0 1.356209 -1.428596 0.183405 9 1 0 0.435436 -1.640057 0.682702 10 1 0 1.980062 -2.272352 -0.047472 11 6 0 -0.543153 1.164658 0.074224 12 1 0 -0.801031 2.007758 -0.559704 13 1 0 -0.931533 1.392360 1.059386 14 6 0 1.026545 1.100316 0.133249 15 1 0 1.426811 1.835049 -0.554072 16 1 0 1.345336 1.427240 1.126241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3565580 2.5451601 1.8705384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5723434453 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.009667 -0.001816 0.011393 Ang= -1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723349. 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) = -231.677961168 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.001358938 -0.000469872 -0.000234182 2 1 -0.000008883 0.000046262 -0.000257921 3 1 -0.000022993 0.000048645 0.000205610 4 6 0.002801253 0.002507820 -0.001146997 5 1 0.000753801 0.000186676 0.000468908 6 6 0.003205778 0.000532050 0.001758714 7 1 -0.000724734 -0.000963741 -0.000742874 8 6 0.000313550 0.001526164 0.000172272 9 1 -0.001087314 -0.000727797 0.000029251 10 1 -0.000259608 -0.000247473 0.000226932 11 6 -0.002573556 -0.001567843 0.000024658 12 1 -0.001315263 0.000755131 -0.000184372 13 1 0.000322245 0.000176092 0.001110463 14 6 -0.001510303 0.002010460 0.002798725 15 1 -0.000154355 -0.000812721 -0.001327593 16 1 0.001619320 -0.002999854 -0.002901592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205778 RMS 0.001353602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281040 RMS 0.001021086 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.00D-03 DEPred=-1.49D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 5.0454D+00 1.6645D+00 Trust test= 1.34D+00 RLast= 5.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00248 0.00352 0.01315 0.01504 Eigenvalues --- 0.02668 0.02684 0.02808 0.03034 0.03574 Eigenvalues --- 0.04049 0.05066 0.05337 0.09784 0.10214 Eigenvalues --- 0.13884 0.14152 0.15594 0.15946 0.16005 Eigenvalues --- 0.16040 0.16124 0.16933 0.18544 0.20547 Eigenvalues --- 0.22355 0.24570 0.25960 0.28835 0.33623 Eigenvalues --- 0.36295 0.37167 0.37200 0.37227 0.37230 Eigenvalues --- 0.37244 0.37300 0.37485 0.37712 0.48927 Eigenvalues --- 0.54339 0.61306 RFO step: Lambda=-3.37935170D-03 EMin= 4.00431172D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23926114 RMS(Int)= 0.10036649 Iteration 2 RMS(Cart)= 0.21698126 RMS(Int)= 0.01741641 Iteration 3 RMS(Cart)= 0.03117280 RMS(Int)= 0.00063208 Iteration 4 RMS(Cart)= 0.00045213 RMS(Int)= 0.00057103 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00057103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 -0.00006 -0.00056 -0.00054 -0.00110 2.02744 R2 2.03102 0.00012 0.00125 0.00019 0.00144 2.03246 R3 2.48717 0.00062 0.00506 -0.00248 0.00258 2.48975 R4 2.03033 0.00043 0.00633 0.00044 0.00678 2.03711 R5 2.85654 -0.00104 0.00000 -0.00067 -0.00067 2.85587 R6 2.03800 -0.00098 -0.00311 -0.00366 -0.00677 2.03122 R7 2.48823 -0.00035 0.00944 -0.00625 0.00319 2.49142 R8 2.86505 0.00196 -0.00536 0.00002 -0.00535 2.85970 R9 2.01930 0.00118 0.00297 0.00373 0.00670 2.02600 R10 2.03040 -0.00016 0.00166 -0.00091 0.00074 2.03114 R11 2.05206 0.00054 -0.00256 0.00132 -0.00124 2.05082 R12 2.04687 0.00026 -0.00367 0.00169 -0.00198 2.04489 R13 2.97089 -0.00077 -0.03549 0.02107 -0.01442 2.95647 R14 2.04619 0.00065 -0.01100 0.00309 -0.00791 2.03828 R15 2.06538 -0.00428 0.01739 -0.02605 -0.00867 2.05671 A1 2.02981 0.00010 0.00182 0.00224 0.00404 2.03385 A2 2.12609 -0.00023 -0.00195 -0.00202 -0.00398 2.12211 A3 2.12729 0.00013 0.00012 -0.00022 -0.00011 2.12718 A4 2.08887 0.00058 0.00710 -0.00099 0.00577 2.09464 A5 2.17362 -0.00135 0.00741 -0.00347 0.00360 2.17722 A6 2.01999 0.00076 -0.01194 0.00354 -0.00873 2.01126 A7 2.05565 0.00158 0.02763 0.01454 0.04206 2.09771 A8 1.98665 0.00035 0.05206 0.01109 0.06304 2.04969 A9 2.23917 -0.00194 -0.07709 -0.02821 -0.10541 2.13376 A10 2.14966 -0.00102 -0.02188 -0.00919 -0.03192 2.11774 A11 2.10117 0.00089 0.01031 0.00820 0.01766 2.11883 A12 2.03233 0.00013 0.01250 0.00117 0.01282 2.04515 A13 1.86405 0.00109 0.01411 0.00154 0.01425 1.87830 A14 1.89669 0.00155 -0.00581 0.01078 0.00593 1.90263 A15 2.05962 -0.00317 -0.04227 -0.01549 -0.05788 2.00174 A16 1.85730 -0.00036 0.00241 -0.00001 0.00233 1.85963 A17 1.86586 0.00030 -0.01269 -0.00091 -0.01428 1.85158 A18 1.90971 0.00077 0.04707 0.00496 0.05235 1.96206 A19 2.08557 0.00066 -0.06580 -0.00024 -0.06571 2.01986 A20 1.87147 0.00117 0.04216 0.00802 0.05053 1.92200 A21 1.86915 -0.00002 0.02932 0.00779 0.03507 1.90422 A22 1.89387 -0.00169 0.03363 -0.01580 0.01928 1.91316 A23 1.88925 -0.00059 -0.00581 -0.01282 -0.01854 1.87071 A24 1.83995 0.00052 -0.03206 0.01594 -0.01708 1.82288 D1 -0.00128 -0.00008 -0.01689 0.00598 -0.01106 -0.01234 D2 3.09823 -0.00026 0.03993 -0.02163 0.01845 3.11668 D3 -3.13974 -0.00006 -0.00853 0.00535 -0.00333 3.14012 D4 -0.04024 -0.00024 0.04829 -0.02226 0.02618 -0.01406 D5 -1.97465 0.00003 0.08372 0.08273 0.16648 -1.80817 D6 0.02260 0.00092 0.09089 0.08873 0.17957 0.20217 D7 2.20873 0.00087 0.11745 0.09293 0.21071 2.41944 D8 1.12635 -0.00015 0.13919 0.05601 0.19503 1.32138 D9 3.12360 0.00074 0.14636 0.06201 0.20812 -2.95146 D10 -0.97345 0.00069 0.17292 0.06622 0.23925 -0.73420 D11 3.12971 -0.00011 0.10468 -0.04279 0.06186 -3.09162 D12 -0.01902 0.00001 0.02074 -0.01161 0.00914 -0.00988 D13 0.05523 0.00006 0.05757 0.00730 0.06486 0.12009 D14 -3.09351 0.00018 -0.02637 0.03849 0.01215 -3.08136 D15 2.55206 -0.00066 -0.29104 -0.06604 -0.35708 2.19498 D16 0.39016 0.00013 -0.32636 -0.05129 -0.37668 0.01348 D17 -1.57761 -0.00100 -0.32210 -0.07688 -0.39998 -1.97760 D18 -0.65443 -0.00078 -0.24618 -0.11430 -0.36046 -1.01489 D19 -2.81633 0.00001 -0.28150 -0.09955 -0.38006 3.08679 D20 1.49908 -0.00112 -0.27723 -0.12515 -0.40336 1.09572 D21 -0.16081 -0.00123 -0.27709 -0.15119 -0.42700 -0.58780 D22 1.99021 -0.00062 -0.23829 -0.15443 -0.39197 1.59824 D23 -2.30449 -0.00117 -0.26156 -0.15038 -0.41188 -2.71637 D24 -2.25966 -0.00080 -0.25677 -0.14224 -0.39881 -2.65847 D25 -0.10865 -0.00019 -0.21797 -0.14548 -0.36378 -0.47243 D26 1.87984 -0.00074 -0.24123 -0.14142 -0.38369 1.49615 D27 2.01893 -0.00092 -0.27628 -0.14422 -0.42023 1.59870 D28 -2.11325 -0.00031 -0.23748 -0.14745 -0.38519 -2.49844 D29 -0.12476 -0.00087 -0.26075 -0.14340 -0.40511 -0.52987 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 1.312685 0.001800 NO RMS Displacement 0.406405 0.001200 NO Predicted change in Energy=-4.691319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.182899 -0.277363 -3.199594 2 1 0 -3.600790 -1.164021 -3.360998 3 1 0 -5.022461 -0.368474 -2.533555 4 6 0 -3.888974 0.859454 -3.797188 5 1 0 -3.039322 0.917284 -4.458105 6 6 0 -2.486525 3.263385 -2.786831 7 1 0 -1.595356 3.582308 -3.296210 8 6 0 -2.418589 2.818062 -1.547775 9 1 0 -3.288234 2.452980 -1.038017 10 1 0 -1.481040 2.755110 -1.025946 11 6 0 -4.676141 2.140642 -3.646083 12 1 0 -5.269346 2.269739 -4.545640 13 1 0 -5.376255 2.029882 -2.828446 14 6 0 -3.803248 3.432184 -3.513324 15 1 0 -3.636205 3.858311 -4.490009 16 1 0 -4.404819 4.174713 -2.992456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072877 0.000000 3 H 1.075534 1.827212 0.000000 4 C 1.317521 2.089920 2.095081 0.000000 5 H 2.078171 2.418826 3.047934 1.077990 0.000000 6 C 3.947778 4.601432 4.436836 2.960839 2.933075 7 H 4.647771 5.153019 5.285392 3.595219 3.246136 8 C 3.927206 4.532369 4.231539 3.325362 3.531047 9 H 3.595498 4.310061 3.633837 3.242412 3.757302 10 H 4.606590 5.030447 4.956946 4.131760 4.193515 11 C 2.507865 3.486897 2.766463 1.511260 2.198900 12 H 3.078950 3.997270 3.327101 2.110571 2.609560 13 H 2.623971 3.692818 2.442179 2.126115 3.058581 14 C 3.742098 4.603183 4.109918 2.589762 2.793013 15 H 4.366674 5.147790 4.859540 3.088209 3.001155 16 H 4.462413 5.411503 4.607886 3.450308 3.824075 6 7 8 9 10 6 C 0.000000 7 H 1.074878 0.000000 8 C 1.318403 2.078174 0.000000 9 H 2.087545 3.039845 1.072111 0.000000 10 H 2.090469 2.418972 1.074833 1.832315 0.000000 11 C 2.606393 3.419364 3.155683 2.970833 4.177483 12 H 3.438725 4.096598 4.173088 4.032592 5.193755 13 H 3.142260 4.113883 3.318001 2.782890 4.352891 14 C 1.513289 2.223616 2.481493 2.711314 3.469601 15 H 2.139279 2.380420 3.349842 3.743299 4.226289 16 H 2.133694 2.887264 2.805835 2.833894 3.798805 11 12 13 14 15 11 C 0.000000 12 H 1.085246 0.000000 13 H 1.082108 1.737157 0.000000 14 C 1.564496 2.136913 2.215820 0.000000 15 H 2.178088 2.278992 3.021873 1.078611 0.000000 16 H 2.153669 2.605515 2.360273 1.088365 1.712758 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 -2.274205 -0.751506 0.027844 2 1 0 -2.824023 -1.419933 -0.606168 3 1 0 -2.532368 -0.758354 1.071912 4 6 0 -1.340190 0.043785 -0.452768 5 1 0 -1.104673 0.024876 -1.504547 6 6 0 1.610008 -0.204571 -0.417905 7 1 0 2.129301 -0.215151 -1.358961 8 6 0 1.604407 -1.277434 0.348332 9 1 0 1.055113 -1.302435 1.268698 10 1 0 2.104978 -2.180809 0.050657 11 6 0 -0.545115 1.032871 0.367885 12 1 0 -0.944358 2.021925 0.167547 13 1 0 -0.716977 0.838073 1.418349 14 6 0 0.977548 1.100312 0.014899 15 1 0 1.142405 1.858919 -0.733926 16 1 0 1.495880 1.472148 0.896719 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4819008 2.4079332 1.9042059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5314789101 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 -0.023787 -0.022755 -0.022018 Ang= -4.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723246. 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) = -231.681710571 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 -0.000125204 0.002375771 -0.002228699 2 1 -0.000219099 -0.000446673 0.000205407 3 1 0.000973764 0.000097256 0.000318019 4 6 0.003284066 0.001266110 -0.000038823 5 1 -0.001210057 -0.001379583 0.000690921 6 6 -0.004516370 0.002603368 0.010437863 7 1 -0.000366661 0.000198458 -0.000023318 8 6 0.007300846 -0.002428698 -0.006033639 9 1 -0.000603959 0.002220506 0.003112815 10 1 -0.001578355 -0.001420554 0.000464504 11 6 0.000414113 -0.002901191 -0.007172845 12 1 -0.003306038 -0.000186437 -0.000304426 13 1 0.001921933 0.003352686 0.003252239 14 6 -0.007129061 0.001304890 0.001545214 15 1 0.003207002 -0.003550537 -0.005157280 16 1 0.001953081 -0.001105372 0.000932047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010437863 RMS 0.003184398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521063 RMS 0.002166178 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.75D-03 DEPred=-4.69D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.61D+00 DXNew= 5.0454D+00 4.8251D+00 Trust test= 7.99D-01 RLast= 1.61D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00288 0.00415 0.01319 0.01617 Eigenvalues --- 0.02674 0.02693 0.02979 0.03071 0.04041 Eigenvalues --- 0.04363 0.05129 0.05509 0.09448 0.10024 Eigenvalues --- 0.13606 0.14052 0.15645 0.15937 0.16007 Eigenvalues --- 0.16016 0.16252 0.16898 0.18821 0.21494 Eigenvalues --- 0.23892 0.24499 0.25140 0.28694 0.32415 Eigenvalues --- 0.36282 0.37096 0.37177 0.37227 0.37233 Eigenvalues --- 0.37243 0.37303 0.37529 0.37613 0.50218 Eigenvalues --- 0.54462 0.61845 RFO step: Lambda=-3.37597300D-03 EMin= 5.80211645D-04 Quartic linear search produced a step of 0.20406. Iteration 1 RMS(Cart)= 0.17480623 RMS(Int)= 0.01862752 Iteration 2 RMS(Cart)= 0.03045487 RMS(Int)= 0.00035879 Iteration 3 RMS(Cart)= 0.00047319 RMS(Int)= 0.00022983 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00022983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02744 0.00022 -0.00022 0.00030 0.00008 2.02752 R2 2.03246 -0.00057 0.00029 -0.00074 -0.00045 2.03202 R3 2.48975 -0.00266 0.00053 -0.00260 -0.00207 2.48769 R4 2.03711 -0.00145 0.00138 0.00018 0.00156 2.03867 R5 2.85587 -0.00011 -0.00014 -0.00420 -0.00434 2.85153 R6 2.03122 -0.00023 -0.00138 -0.00202 -0.00341 2.02782 R7 2.49142 -0.00149 0.00065 -0.00027 0.00038 2.49180 R8 2.85970 0.00389 -0.00109 0.01934 0.01825 2.87795 R9 2.02600 0.00121 0.00137 0.00615 0.00751 2.03351 R10 2.03114 -0.00107 0.00015 -0.00195 -0.00180 2.02934 R11 2.05082 0.00204 -0.00025 0.00398 0.00373 2.05455 R12 2.04489 0.00087 -0.00040 0.00168 0.00127 2.04616 R13 2.95647 -0.00232 -0.00294 -0.01686 -0.01981 2.93666 R14 2.03828 0.00376 -0.00161 0.00397 0.00235 2.04063 R15 2.05671 -0.00139 -0.00177 -0.00032 -0.00209 2.05462 A1 2.03385 -0.00044 0.00083 -0.00083 -0.00003 2.03382 A2 2.12211 0.00054 -0.00081 0.00104 0.00021 2.12232 A3 2.12718 -0.00009 -0.00002 -0.00009 -0.00013 2.12705 A4 2.09464 -0.00091 0.00118 -0.00267 -0.00153 2.09311 A5 2.17722 -0.00063 0.00073 -0.00121 -0.00052 2.17670 A6 2.01126 0.00154 -0.00178 0.00393 0.00211 2.01337 A7 2.09771 -0.00402 0.00858 -0.00068 0.00720 2.10492 A8 2.04969 -0.00440 0.01286 0.00289 0.01505 2.06474 A9 2.13376 0.00852 -0.02151 0.00198 -0.02023 2.11353 A10 2.11774 0.00133 -0.00651 -0.00390 -0.01060 2.10714 A11 2.11883 0.00105 0.00360 0.01051 0.01393 2.13276 A12 2.04515 -0.00227 0.00262 -0.00470 -0.00228 2.04287 A13 1.87830 -0.00008 0.00291 0.01992 0.02275 1.90105 A14 1.90263 0.00420 0.00121 0.01380 0.01448 1.91710 A15 2.00174 -0.00281 -0.01181 -0.04230 -0.05423 1.94750 A16 1.85963 -0.00010 0.00048 0.00548 0.00566 1.86529 A17 1.85158 0.00329 -0.00291 0.02019 0.01752 1.86910 A18 1.96206 -0.00423 0.01068 -0.01206 -0.00159 1.96048 A19 2.01986 0.00049 -0.01341 -0.03142 -0.04492 1.97494 A20 1.92200 0.00057 0.01031 0.01419 0.02413 1.94613 A21 1.90422 -0.00212 0.00716 -0.00153 0.00507 1.90929 A22 1.91316 -0.00251 0.00393 -0.00918 -0.00492 1.90824 A23 1.87071 0.00163 -0.00378 0.01306 0.00921 1.87991 A24 1.82288 0.00216 -0.00348 0.02019 0.01636 1.83924 D1 -0.01234 0.00012 -0.00226 0.00072 -0.00154 -0.01388 D2 3.11668 -0.00026 0.00376 0.00572 0.00949 3.12617 D3 3.14012 -0.00053 -0.00068 -0.01299 -0.01368 3.12644 D4 -0.01406 -0.00092 0.00534 -0.00799 -0.00264 -0.01670 D5 -1.80817 0.00004 0.03397 -0.03676 -0.00302 -1.81119 D6 0.20217 0.00203 0.03664 -0.01268 0.02410 0.22627 D7 2.41944 -0.00234 0.04300 -0.05034 -0.00723 2.41221 D8 1.32138 -0.00034 0.03980 -0.03202 0.00754 1.32892 D9 -2.95146 0.00165 0.04247 -0.00794 0.03466 -2.91681 D10 -0.73420 -0.00272 0.04882 -0.04559 0.00333 -0.73086 D11 -3.09162 -0.00212 0.01262 -0.01952 -0.00697 -3.09859 D12 -0.00988 -0.00006 0.00187 0.01902 0.02081 0.01093 D13 0.12009 -0.00357 0.01324 -0.09210 -0.07880 0.04129 D14 -3.08136 -0.00150 0.00248 -0.05356 -0.05101 -3.13238 D15 2.19498 -0.00183 -0.07286 -0.06659 -0.13967 2.05531 D16 0.01348 0.00073 -0.07686 -0.04145 -0.11797 -0.10448 D17 -1.97760 -0.00099 -0.08162 -0.07244 -0.15433 -2.13192 D18 -1.01489 -0.00042 -0.07355 0.00396 -0.06971 -1.08460 D19 3.08679 0.00213 -0.07755 0.02910 -0.04801 3.03878 D20 1.09572 0.00042 -0.08231 -0.00189 -0.08437 1.01134 D21 -0.58780 -0.00101 -0.08713 -0.13664 -0.22388 -0.81168 D22 1.59824 -0.00198 -0.07998 -0.14956 -0.22947 1.36877 D23 -2.71637 0.00017 -0.08405 -0.12369 -0.20795 -2.92432 D24 -2.65847 -0.00153 -0.08138 -0.15065 -0.23207 -2.89054 D25 -0.47243 -0.00250 -0.07423 -0.16357 -0.23767 -0.71009 D26 1.49615 -0.00035 -0.07829 -0.13771 -0.21615 1.28000 D27 1.59870 -0.00117 -0.08575 -0.16306 -0.24873 1.34997 D28 -2.49844 -0.00214 -0.07860 -0.17597 -0.25432 -2.75276 D29 -0.52987 0.00001 -0.08266 -0.15011 -0.23280 -0.76267 Item Value Threshold Converged? Maximum Force 0.008521 0.000450 NO RMS Force 0.002166 0.000300 NO Maximum Displacement 0.649105 0.001800 NO RMS Displacement 0.192382 0.001200 NO Predicted change in Energy=-2.435353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.094935 -0.268664 -3.286561 2 1 0 -3.526145 -1.136105 -3.560739 3 1 0 -4.812619 -0.395122 -2.495863 4 6 0 -3.919993 0.889280 -3.887843 5 1 0 -3.181093 0.984340 -4.668121 6 6 0 -2.483374 3.175525 -2.762129 7 1 0 -1.548091 3.244580 -3.283635 8 6 0 -2.514175 2.905114 -1.471916 9 1 0 -3.451754 2.796471 -0.955094 10 1 0 -1.619514 2.755201 -0.897172 11 6 0 -4.692454 2.146634 -3.572660 12 1 0 -5.432276 2.310673 -4.352277 13 1 0 -5.236224 2.021045 -2.644783 14 6 0 -3.767650 3.395319 -3.550600 15 1 0 -3.561676 3.705605 -4.564201 16 1 0 -4.328233 4.214299 -3.106582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072917 0.000000 3 H 1.075298 1.827029 0.000000 4 C 1.316426 2.089090 2.093819 0.000000 5 H 2.076977 2.416949 3.046884 1.078816 0.000000 6 C 3.838567 4.507250 4.271511 2.925410 2.986789 7 H 4.339275 4.814550 4.952289 3.396826 3.113228 8 C 3.983041 4.660335 4.150046 3.446247 3.788124 9 H 3.904417 4.718059 3.796339 3.529538 4.140489 10 H 4.580464 5.086462 4.761961 4.209273 4.449105 11 C 2.504504 3.483790 2.763052 1.508965 2.198903 12 H 3.094706 4.017480 3.339397 2.126748 2.631870 13 H 2.637648 3.705530 2.457536 2.135078 3.064673 14 C 3.688035 4.537867 4.070857 2.533214 2.721346 15 H 4.208509 4.944731 4.760131 2.918482 2.749714 16 H 4.492636 5.429221 4.674866 3.439881 3.766560 6 7 8 9 10 6 C 0.000000 7 H 1.073076 0.000000 8 C 1.318606 2.081077 0.000000 9 H 2.084902 3.040861 1.076087 0.000000 10 H 2.097854 2.437170 1.073882 1.833620 0.000000 11 C 2.568192 3.343059 3.119827 2.968716 4.119654 12 H 3.460139 4.135344 4.143085 3.962236 5.164543 13 H 2.987437 3.937956 3.093017 2.576949 4.083347 14 C 1.522944 2.240633 2.476374 2.682361 3.473459 15 H 2.165914 2.430416 3.361588 3.723474 4.257037 16 H 2.145042 2.949728 2.770724 2.721645 3.787826 11 12 13 14 15 11 C 0.000000 12 H 1.087220 0.000000 13 H 1.082781 1.742945 0.000000 14 C 1.554016 2.142457 2.205866 0.000000 15 H 2.166150 2.343052 3.053854 1.079856 0.000000 16 H 2.150611 2.528727 2.418278 1.087260 1.723669 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 -2.228805 -0.814288 0.009497 2 1 0 -2.819378 -1.390499 -0.676328 3 1 0 -2.365591 -1.024374 1.055163 4 6 0 -1.380620 0.100678 -0.410500 5 1 0 -1.258079 0.276062 -1.467887 6 6 0 1.526852 -0.209070 -0.503671 7 1 0 1.796084 -0.323626 -1.536087 8 6 0 1.721334 -1.191742 0.353798 9 1 0 1.416103 -1.093662 1.381017 10 1 0 2.158949 -2.127886 0.061652 11 6 0 -0.530849 0.962870 0.490327 12 1 0 -0.961657 1.960192 0.532756 13 1 0 -0.548597 0.569676 1.499038 14 6 0 0.914896 1.112883 -0.059473 15 1 0 0.920049 1.839670 -0.858124 16 1 0 1.525268 1.546457 0.728940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4946279 2.4011099 1.9459876 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 221.1147277688 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 -0.011799 -0.019471 -0.014441 Ang= -3.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723290. 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) = -231.684471498 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000505511 0.001041279 -0.001510426 2 1 -0.000036031 -0.000553338 0.000427245 3 1 0.000534930 -0.000053053 -0.000319549 4 6 -0.000619689 -0.002230823 -0.000786594 5 1 -0.001845766 -0.001069823 0.000389197 6 6 -0.008344873 0.000956273 0.007164026 7 1 0.000310112 0.001080587 -0.000690981 8 6 0.003603600 -0.000380042 -0.003970286 9 1 0.002314753 0.001782987 0.001969785 10 1 -0.000986317 -0.000636507 0.000086646 11 6 0.001523827 -0.001756161 -0.007848401 12 1 -0.001399574 -0.000634054 0.000296488 13 1 0.002802075 0.002432665 0.002049940 14 6 -0.004422947 0.003233241 0.005288507 15 1 0.004189092 -0.003128682 -0.003122577 16 1 0.001871299 -0.000084549 0.000576981 ------------------------------------------------------------------- Cartesian Forces: Max 0.008344873 RMS 0.002768252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010880441 RMS 0.002495739 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.76D-03 DEPred=-2.44D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-01 DXNew= 5.0454D+00 2.2763D+00 Trust test= 1.13D+00 RLast= 7.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00308 0.00390 0.01343 0.01724 Eigenvalues --- 0.02600 0.02683 0.02787 0.03103 0.03670 Eigenvalues --- 0.04564 0.05202 0.05522 0.09054 0.09372 Eigenvalues --- 0.11662 0.13601 0.15585 0.15974 0.15991 Eigenvalues --- 0.16061 0.16139 0.16980 0.18396 0.20137 Eigenvalues --- 0.22019 0.24164 0.27357 0.29349 0.33121 Eigenvalues --- 0.36504 0.37112 0.37187 0.37227 0.37230 Eigenvalues --- 0.37258 0.37341 0.37406 0.37649 0.54217 Eigenvalues --- 0.56717 0.60840 RFO step: Lambda=-3.01873739D-03 EMin= 5.82480878D-04 Quartic linear search produced a step of 0.82050. Iteration 1 RMS(Cart)= 0.20042697 RMS(Int)= 0.02952207 Iteration 2 RMS(Cart)= 0.04335324 RMS(Int)= 0.00089607 Iteration 3 RMS(Cart)= 0.00100695 RMS(Int)= 0.00058432 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00058432 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 0.00032 0.00006 0.00105 0.00111 2.02863 R2 2.03202 -0.00059 -0.00037 -0.00203 -0.00240 2.02962 R3 2.48769 -0.00116 -0.00170 -0.00231 -0.00401 2.48368 R4 2.03867 -0.00164 0.00128 -0.00180 -0.00052 2.03815 R5 2.85153 0.00202 -0.00356 0.00785 0.00429 2.85582 R6 2.02782 0.00068 -0.00279 0.00259 -0.00020 2.02762 R7 2.49180 -0.00215 0.00031 -0.00483 -0.00451 2.48729 R8 2.87795 -0.00066 0.01497 -0.00908 0.00590 2.88384 R9 2.03351 -0.00125 0.00616 -0.00085 0.00531 2.03882 R10 2.02934 -0.00069 -0.00148 -0.00171 -0.00319 2.02615 R11 2.05455 0.00064 0.00306 0.00130 0.00436 2.05891 R12 2.04616 0.00007 0.00104 0.00054 0.00158 2.04774 R13 2.93666 0.00150 -0.01625 -0.02249 -0.03874 2.89793 R14 2.04063 0.00283 0.00193 0.00723 0.00916 2.04979 R15 2.05462 -0.00079 -0.00171 -0.00681 -0.00853 2.04610 A1 2.03382 -0.00052 -0.00002 -0.00325 -0.00331 2.03051 A2 2.12232 0.00071 0.00017 0.00434 0.00447 2.12679 A3 2.12705 -0.00019 -0.00011 -0.00110 -0.00125 2.12579 A4 2.09311 -0.00124 -0.00126 -0.00852 -0.00987 2.08324 A5 2.17670 0.00120 -0.00043 0.01051 0.00998 2.18669 A6 2.01337 0.00004 0.00173 -0.00197 -0.00034 2.01304 A7 2.10492 -0.00478 0.00591 -0.01948 -0.01430 2.09062 A8 2.06474 -0.00610 0.01235 -0.01688 -0.00527 2.05947 A9 2.11353 0.01088 -0.01660 0.03639 0.01906 2.13259 A10 2.10714 0.00292 -0.00870 0.01516 0.00630 2.11344 A11 2.13276 -0.00071 0.01143 -0.00302 0.00824 2.14100 A12 2.04287 -0.00216 -0.00187 -0.01212 -0.01415 2.02872 A13 1.90105 -0.00328 0.01867 0.00276 0.02173 1.92278 A14 1.91710 0.00061 0.01188 0.00365 0.01318 1.93029 A15 1.94750 0.00637 -0.04450 0.00866 -0.03640 1.91111 A16 1.86529 0.00143 0.00464 0.00921 0.01377 1.87906 A17 1.86910 0.00072 0.01437 0.01813 0.03333 1.90243 A18 1.96048 -0.00606 -0.00130 -0.04088 -0.04270 1.91778 A19 1.97494 0.00532 -0.03686 -0.01044 -0.04808 1.92686 A20 1.94613 -0.00233 0.01980 -0.01333 0.00413 1.95026 A21 1.90929 -0.00340 0.00416 0.00096 0.00550 1.91479 A22 1.90824 -0.00300 -0.00404 -0.02857 -0.03339 1.87485 A23 1.87991 0.00108 0.00755 0.03521 0.04309 1.92300 A24 1.83924 0.00223 0.01343 0.02033 0.03383 1.87307 D1 -0.01388 0.00035 -0.00126 0.00414 0.00292 -0.01095 D2 3.12617 -0.00013 0.00779 0.02057 0.02832 -3.12870 D3 3.12644 0.00012 -0.01122 -0.00028 -0.01146 3.11498 D4 -0.01670 -0.00037 -0.00217 0.01615 0.01393 -0.00277 D5 -1.81119 0.00067 -0.00248 -0.08899 -0.09189 -1.90308 D6 0.22627 0.00085 0.01977 -0.07425 -0.05411 0.17216 D7 2.41221 -0.00196 -0.00593 -0.11823 -0.12420 2.28801 D8 1.32892 0.00020 0.00618 -0.07324 -0.06741 1.26150 D9 -2.91681 0.00038 0.02844 -0.05850 -0.02963 -2.94643 D10 -0.73086 -0.00243 0.00273 -0.10248 -0.09972 -0.83059 D11 -3.09859 -0.00210 -0.00572 -0.03773 -0.04358 3.14102 D12 0.01093 -0.00071 0.01708 -0.03691 -0.01995 -0.00902 D13 0.04129 -0.00172 -0.06465 -0.01198 -0.07651 -0.03522 D14 -3.13238 -0.00033 -0.04186 -0.01116 -0.05289 3.09792 D15 2.05531 -0.00181 -0.11460 -0.08340 -0.19824 1.85707 D16 -0.10448 -0.00006 -0.09679 -0.02721 -0.12386 -0.22835 D17 -2.13192 0.00066 -0.12663 -0.04487 -0.17163 -2.30355 D18 -1.08460 -0.00218 -0.05720 -0.10857 -0.16586 -1.25047 D19 3.03878 -0.00043 -0.03939 -0.05238 -0.09148 2.94730 D20 1.01134 0.00029 -0.06923 -0.07004 -0.13925 0.87209 D21 -0.81168 -0.00110 -0.18369 -0.03153 -0.21673 -1.02841 D22 1.36877 -0.00259 -0.18828 -0.07845 -0.26671 1.10206 D23 -2.92432 -0.00092 -0.17062 -0.05050 -0.22178 3.13708 D24 -2.89054 -0.00120 -0.19041 -0.05115 -0.24239 -3.13293 D25 -0.71009 -0.00269 -0.19500 -0.09808 -0.29237 -1.00246 D26 1.28000 -0.00102 -0.17735 -0.07012 -0.24744 1.03256 D27 1.34997 -0.00003 -0.20408 -0.05087 -0.25500 1.09498 D28 -2.75276 -0.00151 -0.20867 -0.09779 -0.30498 -3.05774 D29 -0.76267 0.00016 -0.19101 -0.06984 -0.26005 -1.02272 Item Value Threshold Converged? Maximum Force 0.010880 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.885502 0.001800 NO RMS Displacement 0.230738 0.001200 NO Predicted change in Energy=-3.047767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.997781 -0.259858 -3.404044 2 1 0 -3.463353 -1.104916 -3.794785 3 1 0 -4.522082 -0.413627 -2.479380 4 6 0 -3.996709 0.904185 -4.014292 5 1 0 -3.436544 1.021497 -4.928459 6 6 0 -2.521403 3.057859 -2.687159 7 1 0 -1.591125 2.836647 -3.173892 8 6 0 -2.590790 3.045342 -1.372831 9 1 0 -3.515119 3.265059 -0.861594 10 1 0 -1.748905 2.812634 -0.750997 11 6 0 -4.706695 2.146051 -3.526930 12 1 0 -5.562114 2.364640 -4.165326 13 1 0 -5.077033 2.002563 -2.518720 14 6 0 -3.739841 3.335829 -3.562954 15 1 0 -3.461676 3.496988 -4.598924 16 1 0 -4.239033 4.233302 -3.219890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073506 0.000000 3 H 1.074030 1.824576 0.000000 4 C 1.314306 2.090249 2.090119 0.000000 5 H 2.068984 2.409890 3.039072 1.078540 0.000000 6 C 3.701467 4.409399 4.012120 2.928502 3.163492 7 H 3.928525 4.407569 4.431381 3.198049 3.127115 8 C 4.126718 4.883838 4.113248 3.679468 4.177768 9 H 4.372877 5.263361 4.142938 3.968017 4.645335 10 H 4.640722 5.248921 4.592012 4.398169 4.848452 11 C 2.511187 3.490908 2.771893 1.511236 2.200498 12 H 3.148758 4.071845 3.412162 2.146214 2.627633 13 H 2.658408 3.726759 2.479413 2.147154 3.075798 14 C 3.608427 4.455380 3.980509 2.486479 2.704205 15 H 3.978573 4.671634 4.572728 2.711215 2.497455 16 H 4.503399 5.424828 4.714066 3.431153 3.725438 6 7 8 9 10 6 C 0.000000 7 H 1.072969 0.000000 8 C 1.316218 2.070436 0.000000 9 H 2.088802 3.038423 1.078898 0.000000 10 H 2.098955 2.428146 1.072195 1.826590 0.000000 11 C 2.512391 3.210660 3.150543 3.126667 4.110798 12 H 3.451297 4.120011 4.134024 3.989435 5.137986 13 H 2.770066 3.643694 2.929480 2.603755 3.854542 14 C 1.526064 2.239984 2.490248 2.711615 3.484919 15 H 2.175268 2.442484 3.371958 3.744901 4.267138 16 H 2.148423 2.994024 2.745830 2.650115 3.783447 11 12 13 14 15 11 C 0.000000 12 H 1.089529 0.000000 13 H 1.083617 1.754342 0.000000 14 C 1.533518 2.150986 2.157801 0.000000 15 H 2.127035 2.425296 3.028190 1.084704 0.000000 16 H 2.160925 2.477153 2.483965 1.082748 1.745903 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 -2.168162 -0.920350 0.029642 2 1 0 -2.823430 -1.420351 -0.658136 3 1 0 -2.095817 -1.345245 1.013395 4 6 0 -1.478738 0.143326 -0.317757 5 1 0 -1.562679 0.522529 -1.323942 6 6 0 1.417333 -0.216434 -0.561618 7 1 0 1.382002 -0.493765 -1.597523 8 6 0 1.946726 -1.040086 0.318025 9 1 0 1.993660 -0.782460 1.364662 10 1 0 2.345735 -1.997721 0.047234 11 6 0 -0.524405 0.896640 0.579796 12 1 0 -0.947263 1.863657 0.850246 13 1 0 -0.348880 0.346522 1.496740 14 6 0 0.802166 1.120065 -0.156388 15 1 0 0.593938 1.744430 -1.018590 16 1 0 1.493213 1.663438 0.475707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6384648 2.3421352 1.9404414 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 221.3288661817 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 -0.003086 -0.030612 -0.027312 Ang= -4.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723356. 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) = -231.687301518 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.000428272 -0.001040275 0.001164543 2 1 -0.000242889 -0.000037343 -0.000126255 3 1 -0.000348434 -0.000253850 0.000065637 4 6 -0.002349876 -0.001610646 -0.001230012 5 1 -0.002122377 0.000022149 -0.000306926 6 6 -0.003831958 0.002888458 0.000660566 7 1 0.000092523 -0.000729916 -0.001660047 8 6 -0.002325792 0.002274833 0.000622674 9 1 0.002708325 -0.000411929 -0.000023344 10 1 0.000959648 0.000232257 -0.000308182 11 6 -0.004132021 -0.005316413 -0.001998317 12 1 0.001346980 -0.001285074 0.000092683 13 1 0.000439633 -0.001441466 -0.000572949 14 6 0.005854781 0.003841296 0.001417321 15 1 0.004451801 0.002043090 0.001639057 16 1 -0.000928615 0.000824829 0.000563550 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854781 RMS 0.002033117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012838381 RMS 0.002833200 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.83D-03 DEPred=-3.05D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 5.0454D+00 2.6942D+00 Trust test= 9.29D-01 RLast= 8.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00309 0.00364 0.01346 0.01720 Eigenvalues --- 0.02652 0.02700 0.02899 0.03128 0.03905 Eigenvalues --- 0.04857 0.05175 0.05564 0.08706 0.08900 Eigenvalues --- 0.11899 0.13831 0.15511 0.15955 0.15991 Eigenvalues --- 0.16037 0.16197 0.17284 0.17591 0.20963 Eigenvalues --- 0.21970 0.24277 0.27299 0.29172 0.33640 Eigenvalues --- 0.36457 0.37164 0.37210 0.37227 0.37228 Eigenvalues --- 0.37277 0.37297 0.37440 0.37816 0.50362 Eigenvalues --- 0.54509 0.60978 RFO step: Lambda=-1.98815600D-03 EMin= 7.98418753D-04 Quartic linear search produced a step of 0.12937. Iteration 1 RMS(Cart)= 0.11296149 RMS(Int)= 0.00489903 Iteration 2 RMS(Cart)= 0.00638446 RMS(Int)= 0.00007090 Iteration 3 RMS(Cart)= 0.00001962 RMS(Int)= 0.00006933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 -0.00005 0.00014 -0.00035 -0.00021 2.02842 R2 2.02962 0.00026 -0.00031 0.00063 0.00032 2.02994 R3 2.48368 0.00169 -0.00052 0.00125 0.00073 2.48441 R4 2.03815 -0.00084 -0.00007 0.00066 0.00059 2.03874 R5 2.85582 0.00036 0.00056 -0.00065 -0.00009 2.85573 R6 2.02762 0.00098 -0.00003 0.00114 0.00111 2.02873 R7 2.48729 0.00020 -0.00058 0.00010 -0.00049 2.48681 R8 2.88384 -0.00310 0.00076 -0.01251 -0.01174 2.87210 R9 2.03882 -0.00242 0.00069 -0.00106 -0.00037 2.03845 R10 2.02615 0.00052 -0.00041 0.00122 0.00081 2.02696 R11 2.05891 -0.00137 0.00056 -0.00262 -0.00205 2.05686 R12 2.04774 -0.00049 0.00020 -0.00007 0.00014 2.04788 R13 2.89793 0.01284 -0.00501 0.03472 0.02970 2.92763 R14 2.04979 -0.00012 0.00119 0.00111 0.00229 2.05209 R15 2.04610 0.00129 -0.00110 -0.00065 -0.00175 2.04434 A1 2.03051 -0.00009 -0.00043 -0.00020 -0.00064 2.02986 A2 2.12679 -0.00009 0.00058 -0.00189 -0.00133 2.12546 A3 2.12579 0.00019 -0.00016 0.00225 0.00207 2.12786 A4 2.08324 0.00066 -0.00128 0.00319 0.00190 2.08513 A5 2.18669 -0.00003 0.00129 -0.00155 -0.00027 2.18641 A6 2.01304 -0.00062 -0.00004 -0.00145 -0.00151 2.01153 A7 2.09062 -0.00118 -0.00185 0.00069 -0.00131 2.08931 A8 2.05947 -0.00397 -0.00068 -0.00561 -0.00645 2.05303 A9 2.13259 0.00518 0.00247 0.00415 0.00646 2.13905 A10 2.11344 0.00224 0.00081 0.00544 0.00622 2.11965 A11 2.14100 -0.00189 0.00107 -0.00407 -0.00304 2.13796 A12 2.02872 -0.00034 -0.00183 -0.00149 -0.00336 2.02537 A13 1.92278 -0.00458 0.00281 -0.00574 -0.00293 1.91986 A14 1.93029 -0.00329 0.00171 -0.00284 -0.00138 1.92891 A15 1.91111 0.01040 -0.00471 0.00805 0.00326 1.91436 A16 1.87906 0.00162 0.00178 0.00501 0.00683 1.88589 A17 1.90243 -0.00191 0.00431 0.00201 0.00640 1.90883 A18 1.91778 -0.00247 -0.00552 -0.00658 -0.01214 1.90564 A19 1.92686 0.00811 -0.00622 -0.00061 -0.00693 1.91993 A20 1.95026 -0.00524 0.00053 -0.01099 -0.01070 1.93956 A21 1.91479 -0.00247 0.00071 0.00282 0.00360 1.91839 A22 1.87485 0.00092 -0.00432 0.01490 0.01043 1.88527 A23 1.92300 -0.00244 0.00557 -0.00841 -0.00280 1.92020 A24 1.87307 0.00093 0.00438 0.00237 0.00677 1.87984 D1 -0.01095 0.00014 0.00038 -0.00247 -0.00209 -0.01304 D2 -3.12870 -0.00061 0.00366 -0.01260 -0.00894 -3.13764 D3 3.11498 0.00065 -0.00148 0.01062 0.00915 3.12413 D4 -0.00277 -0.00010 0.00180 0.00050 0.00229 -0.00048 D5 -1.90308 0.00129 -0.01189 -0.06582 -0.07774 -1.98083 D6 0.17216 -0.00166 -0.00700 -0.06503 -0.07200 0.10017 D7 2.28801 -0.00004 -0.01607 -0.06979 -0.08587 2.20214 D8 1.26150 0.00055 -0.00872 -0.07564 -0.08438 1.17712 D9 -2.94643 -0.00240 -0.00383 -0.07484 -0.07864 -3.02507 D10 -0.83059 -0.00078 -0.01290 -0.07960 -0.09251 -0.92309 D11 3.14102 -0.00066 -0.00564 0.03219 0.02657 -3.11560 D12 -0.00902 -0.00004 -0.00258 0.01505 0.01249 0.00346 D13 -0.03522 0.00021 -0.00990 0.00513 -0.00479 -0.04001 D14 3.09792 0.00082 -0.00684 -0.01201 -0.01887 3.07905 D15 1.85707 0.00023 -0.02565 -0.10054 -0.12615 1.73092 D16 -0.22835 -0.00294 -0.01602 -0.11171 -0.12774 -0.35609 D17 -2.30355 0.00082 -0.02220 -0.10959 -0.13178 -2.43533 D18 -1.25047 -0.00067 -0.02146 -0.07405 -0.09550 -1.34597 D19 2.94730 -0.00383 -0.01183 -0.08522 -0.09709 2.85021 D20 0.87209 -0.00008 -0.01801 -0.08310 -0.10113 0.77097 D21 -1.02841 -0.00060 -0.02804 -0.07178 -0.09996 -1.12837 D22 1.10206 -0.00154 -0.03450 -0.07616 -0.11067 0.99139 D23 3.13708 -0.00122 -0.02869 -0.06937 -0.09812 3.03896 D24 -3.13293 -0.00015 -0.03136 -0.07089 -0.10235 3.04791 D25 -1.00246 -0.00110 -0.03782 -0.07527 -0.11305 -1.11551 D26 1.03256 -0.00077 -0.03201 -0.06848 -0.10050 0.93205 D27 1.09498 0.00043 -0.03299 -0.07433 -0.10730 0.98767 D28 -3.05774 -0.00051 -0.03945 -0.07871 -0.11801 3.10744 D29 -1.02272 -0.00018 -0.03364 -0.07192 -0.10546 -1.12818 Item Value Threshold Converged? Maximum Force 0.012838 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.432071 0.001800 NO RMS Displacement 0.113379 0.001200 NO Predicted change in Energy=-1.278413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967289 -0.273872 -3.467879 2 1 0 -3.482369 -1.117451 -3.921094 3 1 0 -4.378135 -0.430902 -2.487852 4 6 0 -4.048768 0.887956 -4.077740 5 1 0 -3.607975 1.006317 -5.055296 6 6 0 -2.531462 3.030225 -2.635599 7 1 0 -1.627556 2.663940 -3.084277 8 6 0 -2.607658 3.151227 -1.327430 9 1 0 -3.509926 3.493701 -0.845539 10 1 0 -1.792845 2.899234 -0.676969 11 6 0 -4.706911 2.125618 -3.513176 12 1 0 -5.590224 2.376931 -4.097392 13 1 0 -5.018482 1.956584 -2.489100 14 6 0 -3.710205 3.310997 -3.553028 15 1 0 -3.384113 3.441263 -4.580604 16 1 0 -4.206286 4.222428 -3.247200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073395 0.000000 3 H 1.074200 1.824261 0.000000 4 C 1.314692 2.089738 2.091797 0.000000 5 H 2.070720 2.410929 3.041465 1.078853 0.000000 6 C 3.697478 4.445215 3.925740 2.995214 3.333169 7 H 3.775214 4.294125 4.183235 3.162808 3.248798 8 C 4.261622 5.070880 4.160867 3.842317 4.415683 9 H 4.613075 5.542790 4.342061 4.186572 4.890680 10 H 4.752472 5.432550 4.588336 4.549689 5.103683 11 C 2.511303 3.490472 2.774018 1.511188 2.199689 12 H 3.171271 4.084708 3.455967 2.143249 2.593353 13 H 2.652914 3.722894 2.471869 2.146180 3.078620 14 C 3.595084 4.449554 3.947472 2.502214 2.752964 15 H 3.921796 4.607221 4.512356 2.685892 2.490866 16 H 4.508053 5.430700 4.718011 3.439958 3.737722 6 7 8 9 10 6 C 0.000000 7 H 1.073556 0.000000 8 C 1.315961 2.069918 0.000000 9 H 2.092013 3.040357 1.078700 0.000000 10 H 2.097367 2.424421 1.072624 1.824876 0.000000 11 C 2.514167 3.155340 3.199410 3.228113 4.139364 12 H 3.452485 4.100184 4.143418 4.018627 5.137332 13 H 2.712828 3.514678 2.930651 2.709199 3.818001 14 C 1.519850 2.230659 2.488860 2.721028 3.481025 15 H 2.163102 2.434896 3.357103 3.737552 4.250212 16 H 2.144864 3.017496 2.718198 2.604599 3.765850 11 12 13 14 15 11 C 0.000000 12 H 1.088443 0.000000 13 H 1.083689 1.757892 0.000000 14 C 1.549237 2.168704 2.162860 0.000000 15 H 2.149446 2.496642 3.041352 1.085918 0.000000 16 H 2.172092 2.458448 2.523574 1.081820 1.750473 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 -2.172028 -0.956933 0.037407 2 1 0 -2.882541 -1.410935 -0.626844 3 1 0 -1.993286 -1.468398 0.964963 4 6 0 -1.552053 0.160690 -0.270755 5 1 0 -1.749683 0.632788 -1.220486 6 6 0 1.402686 -0.230604 -0.566923 7 1 0 1.232751 -0.610987 -1.556344 8 6 0 2.081439 -0.950354 0.300837 9 1 0 2.248309 -0.605993 1.309382 10 1 0 2.482698 -1.915574 0.060290 11 6 0 -0.536713 0.864049 0.599912 12 1 0 -0.932935 1.820747 0.935239 13 1 0 -0.310449 0.268417 1.476501 14 6 0 0.765823 1.100990 -0.204696 15 1 0 0.512116 1.668612 -1.095009 16 1 0 1.458097 1.694292 0.377613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8429063 2.2422402 1.8875965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4042641303 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.003032 -0.011642 -0.011715 Ang= 1.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723273. 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) = -231.688917349 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204954 -0.001113941 0.000822646 2 1 0.000186248 -0.000058944 0.000047341 3 1 -0.000170474 0.000096147 -0.000006217 4 6 -0.002279248 -0.000516899 -0.000960377 5 1 -0.001755402 -0.000103582 0.000368711 6 6 -0.002473819 0.000228565 0.000846037 7 1 0.000091115 0.000144178 -0.001261888 8 6 -0.001699959 0.001407395 0.001666993 9 1 0.002404275 0.000274749 -0.000628655 10 1 0.000951095 0.000441249 -0.000421560 11 6 0.001038179 -0.001007669 -0.001973321 12 1 0.001353335 -0.000497436 -0.000445807 13 1 -0.000171730 -0.000798475 -0.001027205 14 6 0.001848985 -0.001262648 0.000353542 15 1 0.001703159 0.001742499 0.001875579 16 1 -0.001230714 0.001024811 0.000744181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473819 RMS 0.001145977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007927641 RMS 0.001887906 Search for a local minimum. Step number 17 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 16 17 DE= -1.62D-03 DEPred=-1.28D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 5.0454D+00 1.4193D+00 Trust test= 1.26D+00 RLast= 4.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00188 0.00420 0.01372 0.01839 Eigenvalues --- 0.02647 0.02729 0.02900 0.03286 0.03924 Eigenvalues --- 0.04703 0.05311 0.05638 0.08296 0.08807 Eigenvalues --- 0.11996 0.12613 0.14993 0.15740 0.15995 Eigenvalues --- 0.16026 0.16088 0.16597 0.17406 0.21430 Eigenvalues --- 0.21923 0.24234 0.27009 0.29037 0.30394 Eigenvalues --- 0.34711 0.37016 0.37191 0.37214 0.37229 Eigenvalues --- 0.37249 0.37286 0.37406 0.37518 0.38376 Eigenvalues --- 0.54416 0.60789 RFO step: Lambda=-2.88018155D-03 EMin= 1.15044876D-03 Quartic linear search produced a step of 1.22387. Iteration 1 RMS(Cart)= 0.14726094 RMS(Int)= 0.03140058 Iteration 2 RMS(Cart)= 0.05329635 RMS(Int)= 0.00179321 Iteration 3 RMS(Cart)= 0.00244556 RMS(Int)= 0.00018971 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00018970 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00011 -0.00026 0.00092 0.00066 2.02909 R2 2.02994 0.00005 0.00039 -0.00066 -0.00027 2.02967 R3 2.48441 0.00137 0.00089 0.00111 0.00200 2.48641 R4 2.03874 -0.00106 0.00072 -0.00452 -0.00379 2.03494 R5 2.85573 -0.00037 -0.00011 -0.00729 -0.00740 2.84834 R6 2.02873 0.00055 0.00136 0.00274 0.00410 2.03283 R7 2.48681 0.00071 -0.00060 0.00109 0.00049 2.48730 R8 2.87210 -0.00090 -0.01437 -0.00165 -0.01602 2.85608 R9 2.03845 -0.00220 -0.00046 -0.00500 -0.00546 2.03299 R10 2.02696 0.00036 0.00099 0.00079 0.00178 2.02874 R11 2.05686 -0.00097 -0.00251 -0.00148 -0.00400 2.05286 R12 2.04788 -0.00080 0.00017 -0.00132 -0.00116 2.04672 R13 2.92763 0.00401 0.03635 -0.00881 0.02754 2.95518 R14 2.05209 -0.00105 0.00281 0.00061 0.00342 2.05550 R15 2.04434 0.00164 -0.00215 0.00487 0.00272 2.04706 A1 2.02986 0.00008 -0.00079 -0.00080 -0.00161 2.02825 A2 2.12546 0.00014 -0.00163 0.00184 0.00018 2.12564 A3 2.12786 -0.00022 0.00253 -0.00108 0.00143 2.12929 A4 2.08513 0.00054 0.00232 0.00314 0.00544 2.09057 A5 2.18641 -0.00024 -0.00034 -0.00693 -0.00729 2.17912 A6 2.01153 -0.00030 -0.00185 0.00381 0.00194 2.01347 A7 2.08931 -0.00090 -0.00161 -0.01536 -0.01713 2.07217 A8 2.05303 -0.00325 -0.00789 -0.03580 -0.04386 2.00917 A9 2.13905 0.00423 0.00790 0.05358 0.06132 2.20037 A10 2.11965 0.00117 0.00761 0.01431 0.02128 2.14093 A11 2.13796 -0.00133 -0.00372 -0.00894 -0.01330 2.12466 A12 2.02537 0.00019 -0.00411 -0.00383 -0.00859 2.01678 A13 1.91986 -0.00304 -0.00358 -0.01030 -0.01438 1.90547 A14 1.92891 -0.00260 -0.00169 -0.00749 -0.00889 1.92002 A15 1.91436 0.00793 0.00399 0.03011 0.03403 1.94840 A16 1.88589 0.00125 0.00836 0.00476 0.01322 1.89912 A17 1.90883 -0.00205 0.00783 0.00656 0.01434 1.92317 A18 1.90564 -0.00162 -0.01486 -0.02413 -0.03875 1.86689 A19 1.91993 0.00656 -0.00848 0.02272 0.01432 1.93425 A20 1.93956 -0.00340 -0.01309 -0.02859 -0.04171 1.89785 A21 1.91839 -0.00179 0.00441 -0.01612 -0.01186 1.90653 A22 1.88527 -0.00023 0.01276 0.00064 0.01341 1.89868 A23 1.92020 -0.00191 -0.00343 0.01019 0.00672 1.92693 A24 1.87984 0.00063 0.00829 0.01137 0.01918 1.89902 D1 -0.01304 0.00032 -0.00255 0.01141 0.00887 -0.00417 D2 -3.13764 -0.00004 -0.01094 0.00945 -0.00151 -3.13915 D3 3.12413 0.00028 0.01120 -0.00265 0.00856 3.13269 D4 -0.00048 -0.00007 0.00281 -0.00461 -0.00181 -0.00229 D5 -1.98083 0.00056 -0.09515 -0.12120 -0.21646 -2.19729 D6 0.10017 -0.00144 -0.08811 -0.12651 -0.21461 -0.11444 D7 2.20214 0.00000 -0.10509 -0.14184 -0.24685 1.95529 D8 1.17712 0.00021 -0.10327 -0.12309 -0.22646 0.95066 D9 -3.02507 -0.00179 -0.09624 -0.12840 -0.22461 3.03351 D10 -0.92309 -0.00035 -0.11322 -0.14372 -0.25685 -1.17994 D11 -3.11560 -0.00163 0.03252 -0.08899 -0.05647 3.11112 D12 0.00346 -0.00004 0.01528 -0.00381 0.01145 0.01492 D13 -0.04001 -0.00024 -0.00586 -0.04600 -0.05184 -0.09185 D14 3.07905 0.00135 -0.02309 0.03917 0.01608 3.09513 D15 1.73092 0.00002 -0.15439 -0.13980 -0.29419 1.43673 D16 -0.35609 -0.00180 -0.15634 -0.13715 -0.29335 -0.64944 D17 -2.43533 0.00071 -0.16128 -0.12288 -0.28432 -2.71965 D18 -1.34597 -0.00141 -0.11688 -0.18258 -0.29945 -1.64541 D19 2.85021 -0.00323 -0.11883 -0.17993 -0.29862 2.55159 D20 0.77097 -0.00072 -0.12377 -0.16566 -0.28958 0.48139 D21 -1.12837 -0.00002 -0.12234 0.09780 -0.02427 -1.15264 D22 0.99139 -0.00036 -0.13544 0.07693 -0.05835 0.93304 D23 3.03896 -0.00079 -0.12009 0.09659 -0.02322 3.01574 D24 3.04791 0.00008 -0.12526 0.08766 -0.03775 3.01016 D25 -1.11551 -0.00027 -0.13836 0.06679 -0.07184 -1.18735 D26 0.93205 -0.00070 -0.12300 0.08646 -0.03671 0.89535 D27 0.98767 0.00071 -0.13133 0.09217 -0.03916 0.94851 D28 3.10744 0.00036 -0.14443 0.07130 -0.07324 3.03419 D29 -1.12818 -0.00007 -0.12907 0.09096 -0.03812 -1.16630 Item Value Threshold Converged? Maximum Force 0.007928 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.782659 0.001800 NO RMS Displacement 0.191858 0.001200 NO Predicted change in Energy=-2.596153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.889400 -0.260688 -3.535384 2 1 0 -3.440731 -1.110771 -4.013907 3 1 0 -4.132263 -0.375097 -2.495420 4 6 0 -4.122684 0.858418 -4.186828 5 1 0 -3.857220 0.936812 -5.227491 6 6 0 -2.610186 2.945604 -2.523716 7 1 0 -1.816378 2.338985 -2.922548 8 6 0 -2.571729 3.281403 -1.251632 9 1 0 -3.316836 3.907866 -0.793667 10 1 0 -1.765358 2.977275 -0.611466 11 6 0 -4.744801 2.092126 -3.584487 12 1 0 -5.603898 2.386033 -4.180876 13 1 0 -5.075462 1.884873 -2.574158 14 6 0 -3.720249 3.270296 -3.496642 15 1 0 -3.286235 3.431215 -4.480961 16 1 0 -4.216776 4.179845 -3.180994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073746 0.000000 3 H 1.074056 1.823523 0.000000 4 C 1.315750 2.091093 2.093446 0.000000 5 H 2.073227 2.416371 3.043184 1.076846 0.000000 6 C 3.597244 4.400529 3.653023 3.067562 3.591760 7 H 3.381018 3.966157 3.593328 3.018200 3.382881 8 C 4.415675 5.260848 4.165606 4.109951 4.791352 9 H 5.022119 5.964228 4.680241 4.632717 5.364510 10 H 4.852345 5.576343 4.515520 4.778049 5.463246 11 C 2.503967 3.484759 2.765585 1.507275 2.195908 12 H 3.218897 4.115193 3.553915 2.127824 2.499305 13 H 2.633273 3.703931 2.450161 2.135907 3.069708 14 C 3.535245 4.420345 3.802775 2.540761 2.908565 15 H 3.858506 4.568550 4.375631 2.721295 2.665591 16 H 4.466666 5.411711 4.607023 3.471662 3.851583 6 7 8 9 10 6 C 0.000000 7 H 1.075725 0.000000 8 C 1.316221 2.061715 0.000000 9 H 2.101992 3.040542 1.075812 0.000000 10 H 2.090798 2.398149 1.073564 1.818318 0.000000 11 C 2.531845 3.012434 3.402769 3.622799 4.301095 12 H 3.467219 3.991354 4.310013 4.361171 5.274907 13 H 2.684266 3.308961 3.157223 3.217984 4.000287 14 C 1.511374 2.195826 2.521764 2.806298 3.497385 15 H 2.126892 2.404599 3.310820 3.718100 4.182358 16 H 2.129905 3.036029 2.689947 2.565773 3.749413 11 12 13 14 15 11 C 0.000000 12 H 1.086328 0.000000 13 H 1.083076 1.764071 0.000000 14 C 1.563812 2.190486 2.146386 0.000000 15 H 2.173532 2.560081 3.037829 1.087726 0.000000 16 H 2.190934 2.478232 2.524380 1.083260 1.765295 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 -2.105686 -1.054103 0.085631 2 1 0 -2.851421 -1.553727 -0.503595 3 1 0 -1.735572 -1.592461 0.938146 4 6 0 -1.667872 0.147384 -0.224124 5 1 0 -2.058018 0.651524 -1.092010 6 6 0 1.359111 -0.274743 -0.487031 7 1 0 0.967140 -0.846828 -1.309383 8 6 0 2.299558 -0.808365 0.263466 9 1 0 2.755379 -0.282999 1.084191 10 1 0 2.690712 -1.788575 0.066673 11 6 0 -0.623512 0.909824 0.550393 12 1 0 -1.018538 1.886234 0.816262 13 1 0 -0.372153 0.375699 1.458459 14 6 0 0.700029 1.067513 -0.267460 15 1 0 0.463723 1.503327 -1.235640 16 1 0 1.388975 1.722745 0.251650 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0961112 2.1411409 1.7927019 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 219.0361559031 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.029416 -0.014350 -0.024085 Ang= 4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723141. 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) = -231.690753276 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807625 -0.001090523 -0.000340632 2 1 0.000122839 0.000170388 -0.000027203 3 1 -0.000589510 0.000343378 0.000012044 4 6 -0.000016661 -0.000096427 -0.000457130 5 1 0.000134879 -0.000235938 -0.000257539 6 6 0.002758612 -0.006953413 -0.000340370 7 1 -0.000719938 -0.000952793 0.000475724 8 6 -0.000089867 0.006159687 -0.000236633 9 1 -0.001690067 -0.001695812 -0.000946431 10 1 0.000260172 -0.000482553 -0.000633874 11 6 0.004495933 0.002979462 0.004925058 12 1 0.001002525 0.002241660 0.000658498 13 1 -0.002938658 -0.001243072 -0.000982454 14 6 0.002190399 -0.001176658 -0.001084997 15 1 -0.002729285 0.002524461 0.001040767 16 1 -0.002998997 -0.000491845 -0.001804829 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953413 RMS 0.002099631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006602903 RMS 0.001586948 Search for a local minimum. Step number 18 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 17 18 DE= -1.84D-03 DEPred=-2.60D-03 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 5.0454D+00 2.8125D+00 Trust test= 7.07D-01 RLast= 9.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00391 0.00420 0.01381 0.01811 Eigenvalues --- 0.02668 0.02726 0.02909 0.03402 0.04071 Eigenvalues --- 0.04758 0.05231 0.05632 0.09001 0.09049 Eigenvalues --- 0.11527 0.13368 0.15590 0.15700 0.15993 Eigenvalues --- 0.16029 0.16133 0.16842 0.18337 0.21514 Eigenvalues --- 0.21777 0.24303 0.27885 0.28879 0.30286 Eigenvalues --- 0.35137 0.36924 0.37195 0.37214 0.37229 Eigenvalues --- 0.37250 0.37320 0.37380 0.37513 0.38781 Eigenvalues --- 0.54437 0.60795 RFO step: Lambda=-2.25353710D-03 EMin= 6.27457389D-04 Quartic linear search produced a step of -0.07629. Iteration 1 RMS(Cart)= 0.15340767 RMS(Int)= 0.00952517 Iteration 2 RMS(Cart)= 0.01310529 RMS(Int)= 0.00013769 Iteration 3 RMS(Cart)= 0.00013086 RMS(Int)= 0.00010802 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02909 -0.00007 -0.00005 -0.00015 -0.00020 2.02888 R2 2.02967 0.00011 0.00002 0.00057 0.00059 2.03026 R3 2.48641 0.00037 -0.00015 0.00211 0.00196 2.48837 R4 2.03494 0.00026 0.00029 -0.00044 -0.00015 2.03480 R5 2.84834 0.00136 0.00056 -0.00012 0.00045 2.84879 R6 2.03283 -0.00017 -0.00031 -0.00087 -0.00118 2.03164 R7 2.48730 -0.00078 -0.00004 0.00237 0.00233 2.48963 R8 2.85608 0.00014 0.00122 -0.00869 -0.00747 2.84862 R9 2.03299 -0.00022 0.00042 -0.00239 -0.00197 2.03102 R10 2.02874 -0.00005 -0.00014 0.00084 0.00071 2.02945 R11 2.05286 -0.00055 0.00030 -0.00250 -0.00219 2.05067 R12 2.04672 0.00022 0.00009 -0.00156 -0.00147 2.04524 R13 2.95518 -0.00449 -0.00210 -0.01609 -0.01819 2.93698 R14 2.05550 -0.00166 -0.00026 -0.00776 -0.00802 2.04749 R15 2.04706 0.00044 -0.00021 0.00355 0.00335 2.05041 A1 2.02825 0.00044 0.00012 0.00301 0.00313 2.03138 A2 2.12564 0.00020 -0.00001 0.00072 0.00071 2.12635 A3 2.12929 -0.00064 -0.00011 -0.00373 -0.00384 2.12544 A4 2.09057 -0.00044 -0.00042 0.00241 0.00200 2.09257 A5 2.17912 0.00035 0.00056 -0.00117 -0.00061 2.17851 A6 2.01347 0.00009 -0.00015 -0.00124 -0.00139 2.01208 A7 2.07217 0.00322 0.00131 0.01773 0.01889 2.09106 A8 2.00917 0.00340 0.00335 0.02051 0.02371 2.03287 A9 2.20037 -0.00660 -0.00468 -0.03658 -0.04140 2.15897 A10 2.14093 -0.00148 -0.00162 -0.01061 -0.01223 2.12870 A11 2.12466 -0.00007 0.00101 0.00043 0.00145 2.12611 A12 2.01678 0.00161 0.00066 0.01066 0.01132 2.02810 A13 1.90547 0.00171 0.00110 -0.00611 -0.00515 1.90032 A14 1.92002 -0.00069 0.00068 -0.00061 -0.00043 1.91959 A15 1.94840 -0.00061 -0.00260 0.00582 0.00292 1.95132 A16 1.89912 -0.00083 -0.00101 -0.00923 -0.00994 1.88918 A17 1.92317 -0.00294 -0.00109 -0.02650 -0.02752 1.89565 A18 1.86689 0.00332 0.00296 0.03681 0.03971 1.90660 A19 1.93425 -0.00053 -0.00109 -0.00600 -0.00715 1.92710 A20 1.89785 0.00134 0.00318 0.01290 0.01600 1.91385 A21 1.90653 0.00215 0.00091 0.01236 0.01318 1.91971 A22 1.89868 0.00021 -0.00102 0.01824 0.01718 1.91586 A23 1.92693 -0.00213 -0.00051 -0.01827 -0.01873 1.90819 A24 1.89902 -0.00102 -0.00146 -0.01911 -0.02053 1.87849 D1 -0.00417 0.00012 -0.00068 0.00779 0.00711 0.00293 D2 -3.13915 0.00017 0.00011 0.00799 0.00810 -3.13105 D3 3.13269 0.00033 -0.00065 0.00743 0.00677 3.13946 D4 -0.00229 0.00038 0.00014 0.00763 0.00777 0.00548 D5 -2.19729 -0.00076 0.01651 -0.01233 0.00418 -2.19311 D6 -0.11444 -0.00114 0.01637 -0.02773 -0.01132 -0.12576 D7 1.95529 0.00217 0.01883 0.02145 0.04026 1.99555 D8 0.95066 -0.00071 0.01728 -0.01215 0.00512 0.95578 D9 3.03351 -0.00109 0.01714 -0.02755 -0.01038 3.02313 D10 -1.17994 0.00222 0.01960 0.02163 0.04120 -1.13874 D11 3.11112 0.00141 0.00431 0.00887 0.01319 3.12431 D12 0.01492 -0.00041 -0.00087 -0.00488 -0.00574 0.00917 D13 -0.09185 0.00207 0.00396 0.04422 0.04817 -0.04369 D14 3.09513 0.00026 -0.00123 0.03047 0.02923 3.12436 D15 1.43673 0.00029 0.02244 -0.18091 -0.15841 1.27832 D16 -0.64944 -0.00049 0.02238 -0.20782 -0.18544 -0.83488 D17 -2.71965 -0.00128 0.02169 -0.19942 -0.17776 -2.89741 D18 -1.64541 -0.00037 0.02285 -0.21515 -0.19226 -1.83768 D19 2.55159 -0.00115 0.02278 -0.24206 -0.21929 2.33231 D20 0.48139 -0.00194 0.02209 -0.23366 -0.21161 0.26977 D21 -1.15264 -0.00057 0.00185 -0.12414 -0.12237 -1.27501 D22 0.93304 0.00089 0.00445 -0.10043 -0.09605 0.83699 D23 3.01574 -0.00150 0.00177 -0.12349 -0.12187 2.89386 D24 3.01016 -0.00030 0.00288 -0.10201 -0.09924 2.91092 D25 -1.18735 0.00116 0.00548 -0.07831 -0.07292 -1.26027 D26 0.89535 -0.00123 0.00280 -0.10137 -0.09874 0.79660 D27 0.94851 0.00035 0.00299 -0.09796 -0.09473 0.85378 D28 3.03419 0.00181 0.00559 -0.07426 -0.06841 2.96578 D29 -1.16630 -0.00058 0.00291 -0.09732 -0.09423 -1.26053 Item Value Threshold Converged? Maximum Force 0.006603 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.579083 0.001800 NO RMS Displacement 0.153820 0.001200 NO Predicted change in Energy=-1.565306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916461 -0.319564 -3.664476 2 1 0 -3.497349 -1.143198 -4.210984 3 1 0 -4.134694 -0.496242 -2.627448 4 6 0 -4.145626 0.846064 -4.232563 5 1 0 -3.913491 0.990394 -5.274057 6 6 0 -2.617900 2.899641 -2.438112 7 1 0 -1.894142 2.157709 -2.723679 8 6 0 -2.548240 3.458123 -1.246921 9 1 0 -3.243803 4.214304 -0.931471 10 1 0 -1.777737 3.199995 -0.544753 11 6 0 -4.718330 2.049352 -3.527792 12 1 0 -5.590978 2.393488 -4.073360 13 1 0 -5.029394 1.778624 -2.527137 14 6 0 -3.692283 3.213953 -3.447682 15 1 0 -3.242746 3.373912 -4.420444 16 1 0 -4.207030 4.127642 -3.169297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073638 0.000000 3 H 1.074369 1.825472 0.000000 4 C 1.316787 2.092341 2.092439 0.000000 5 H 2.075271 2.419817 3.043610 1.076767 0.000000 6 C 3.681510 4.501228 3.724048 3.125889 3.656004 7 H 3.333430 3.959588 3.474591 3.011034 3.456128 8 C 4.689086 5.555055 4.478805 4.276512 4.916444 9 H 5.336454 6.286678 5.085201 4.801618 5.449782 10 H 5.166634 5.938151 4.853352 4.974719 5.640044 11 C 2.504684 3.485674 2.762481 1.507512 2.195130 12 H 3.214319 4.112222 3.544287 2.123419 2.494856 13 H 2.633354 3.703991 2.446542 2.135226 3.067917 14 C 3.547253 4.427799 3.825449 2.535441 2.885965 15 H 3.829771 4.529126 4.357580 2.690819 2.619105 16 H 4.484114 5.419457 4.656086 3.450081 3.789262 6 7 8 9 10 6 C 0.000000 7 H 1.075099 0.000000 8 C 1.317456 2.073580 0.000000 9 H 2.095246 3.043546 1.074768 0.000000 10 H 2.093058 2.418187 1.073939 1.824205 0.000000 11 C 2.514399 2.938431 3.449102 3.688107 4.343914 12 H 3.430659 3.942566 4.287245 4.323895 5.257598 13 H 2.660810 3.164196 3.258189 3.415702 4.064900 14 C 1.507422 2.207520 2.492349 2.744658 3.477452 15 H 2.131902 2.485336 3.249720 3.588759 4.146984 16 H 2.137277 3.070613 2.625904 2.437864 3.694621 11 12 13 14 15 11 C 0.000000 12 H 1.085168 0.000000 13 H 1.082297 1.756201 0.000000 14 C 1.554183 2.160945 2.166896 0.000000 15 H 2.174543 2.568248 3.053141 1.083484 0.000000 16 H 2.170078 2.395816 2.570319 1.085030 1.750235 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 -2.229388 -0.989058 0.098695 2 1 0 -3.009559 -1.440996 -0.484216 3 1 0 -1.891388 -1.542736 0.955121 4 6 0 -1.710571 0.178102 -0.221452 5 1 0 -2.071079 0.706199 -1.087809 6 6 0 1.360920 -0.365591 -0.425228 7 1 0 0.888607 -1.078447 -1.076837 8 6 0 2.448970 -0.703493 0.236331 9 1 0 2.957984 -0.013720 0.884593 10 1 0 2.891023 -1.677420 0.139381 11 6 0 -0.606692 0.867273 0.539527 12 1 0 -0.934791 1.866756 0.805935 13 1 0 -0.393012 0.326302 1.452247 14 6 0 0.693110 0.980474 -0.304976 15 1 0 0.456964 1.359635 -1.292098 16 1 0 1.367148 1.688187 0.166305 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7818362 1.9871176 1.7133891 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 218.3522706770 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.018720 -0.003973 0.002090 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722986. 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) = -231.691893042 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.000764566 0.000323177 -0.000754510 2 1 -0.000267706 -0.000039632 0.000039679 3 1 -0.000197054 -0.000012438 -0.000035316 4 6 0.000625709 -0.001199679 0.000860820 5 1 0.000412827 -0.000307002 -0.000174152 6 6 0.001257929 0.003227893 0.003191861 7 1 -0.001310255 -0.000838059 -0.000218233 8 6 0.002895515 0.000519578 -0.001232202 9 1 -0.000560736 -0.000483500 0.000121416 10 1 -0.000599320 -0.000408878 0.000109467 11 6 -0.000318744 -0.000065306 -0.003584588 12 1 -0.001242278 0.000278465 -0.000210459 13 1 -0.000510356 0.001275732 0.000578071 14 6 -0.000305324 -0.001308637 0.002956851 15 1 -0.001017692 -0.000186811 -0.002368224 16 1 0.000372918 -0.000774904 0.000719519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584588 RMS 0.001254139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711868 RMS 0.000970669 Search for a local minimum. Step number 19 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 18 19 DE= -1.14D-03 DEPred=-1.57D-03 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 5.0454D+00 1.7025D+00 Trust test= 7.28D-01 RLast= 5.68D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00369 0.00456 0.01390 0.01820 Eigenvalues --- 0.02670 0.02730 0.02879 0.03266 0.03987 Eigenvalues --- 0.04834 0.05088 0.05594 0.08702 0.09119 Eigenvalues --- 0.11770 0.12909 0.15445 0.15841 0.15980 Eigenvalues --- 0.16060 0.16084 0.17009 0.19087 0.21379 Eigenvalues --- 0.21815 0.24228 0.26971 0.29077 0.30442 Eigenvalues --- 0.35508 0.36971 0.37202 0.37218 0.37234 Eigenvalues --- 0.37257 0.37362 0.37419 0.37502 0.40430 Eigenvalues --- 0.54411 0.60865 RFO step: Lambda=-1.01870714D-03 EMin= 9.81029959D-04 Quartic linear search produced a step of -0.03951. Iteration 1 RMS(Cart)= 0.07863520 RMS(Int)= 0.00316617 Iteration 2 RMS(Cart)= 0.00413554 RMS(Int)= 0.00006223 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00006167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 -0.00009 0.00001 -0.00027 -0.00026 2.02862 R2 2.03026 0.00001 -0.00002 0.00015 0.00013 2.03039 R3 2.48837 -0.00051 -0.00008 -0.00223 -0.00230 2.48606 R4 2.03480 0.00022 0.00001 0.00056 0.00057 2.03536 R5 2.84879 0.00152 -0.00002 0.00401 0.00399 2.85277 R6 2.03164 -0.00025 0.00005 -0.00094 -0.00089 2.03075 R7 2.48963 -0.00097 -0.00009 -0.00349 -0.00358 2.48605 R8 2.84862 0.00210 0.00030 0.00070 0.00100 2.84961 R9 2.03102 0.00006 0.00008 0.00066 0.00074 2.03175 R10 2.02945 -0.00026 -0.00003 -0.00081 -0.00084 2.02861 R11 2.05067 0.00119 0.00009 0.00296 0.00304 2.05371 R12 2.04524 0.00036 0.00006 0.00205 0.00211 2.04735 R13 2.93698 0.00046 0.00072 0.00697 0.00769 2.94467 R14 2.04749 0.00168 0.00032 0.00368 0.00399 2.05148 R15 2.05041 -0.00064 -0.00013 -0.00227 -0.00241 2.04800 A1 2.03138 -0.00001 -0.00012 0.00035 0.00019 2.03157 A2 2.12635 0.00012 -0.00003 0.00099 0.00093 2.12728 A3 2.12544 -0.00011 0.00015 -0.00128 -0.00116 2.12429 A4 2.09257 -0.00076 -0.00008 -0.00466 -0.00474 2.08784 A5 2.17851 0.00064 0.00002 -0.00036 -0.00034 2.17817 A6 2.01208 0.00012 0.00005 0.00503 0.00509 2.01717 A7 2.09106 -0.00042 -0.00075 0.00088 0.00006 2.09112 A8 2.03287 -0.00222 -0.00094 -0.00555 -0.00655 2.02633 A9 2.15897 0.00263 0.00164 0.00421 0.00578 2.16475 A10 2.12870 -0.00026 0.00048 -0.00259 -0.00237 2.12633 A11 2.12611 0.00018 -0.00006 0.00137 0.00104 2.12715 A12 2.02810 0.00011 -0.00045 0.00219 0.00147 2.02957 A13 1.90032 0.00060 0.00020 0.00687 0.00707 1.90739 A14 1.91959 0.00087 0.00002 0.00970 0.00971 1.92930 A15 1.95132 -0.00094 -0.00012 -0.00642 -0.00651 1.94481 A16 1.88918 -0.00042 0.00039 -0.00773 -0.00739 1.88179 A17 1.89565 0.00048 0.00109 0.00087 0.00197 1.89762 A18 1.90660 -0.00059 -0.00157 -0.00346 -0.00501 1.90159 A19 1.92710 0.00371 0.00028 0.01212 0.01240 1.93949 A20 1.91385 0.00010 -0.00063 0.00367 0.00310 1.91695 A21 1.91971 -0.00145 -0.00052 0.00000 -0.00057 1.91914 A22 1.91586 -0.00300 -0.00068 -0.01716 -0.01784 1.89803 A23 1.90819 -0.00022 0.00074 0.00152 0.00220 1.91040 A24 1.87849 0.00076 0.00081 -0.00058 0.00020 1.87869 D1 0.00293 -0.00025 -0.00028 -0.00698 -0.00727 -0.00433 D2 -3.13105 -0.00018 -0.00032 -0.00951 -0.00983 -3.14087 D3 3.13946 0.00013 -0.00027 0.00817 0.00790 -3.13583 D4 0.00548 0.00020 -0.00031 0.00564 0.00534 0.01082 D5 -2.19311 0.00005 -0.00016 -0.00250 -0.00268 -2.19579 D6 -0.12576 0.00041 0.00045 -0.00210 -0.00163 -0.12739 D7 1.99555 -0.00036 -0.00159 -0.00409 -0.00569 1.98986 D8 0.95578 0.00013 -0.00020 -0.00488 -0.00510 0.95068 D9 3.02313 0.00049 0.00041 -0.00448 -0.00405 3.01907 D10 -1.13874 -0.00029 -0.00163 -0.00648 -0.00811 -1.14686 D11 3.12431 0.00076 -0.00052 0.04222 0.04172 -3.11716 D12 0.00917 -0.00046 0.00023 -0.00355 -0.00330 0.00588 D13 -0.04369 0.00049 -0.00190 0.02041 0.01848 -0.02520 D14 3.12436 -0.00072 -0.00116 -0.02536 -0.02653 3.09783 D15 1.27832 -0.00149 0.00626 -0.18823 -0.18195 1.09637 D16 -0.83488 -0.00020 0.00733 -0.17702 -0.16969 -1.00457 D17 -2.89741 -0.00031 0.00702 -0.17852 -0.17148 -3.06889 D18 -1.83768 -0.00125 0.00760 -0.16717 -0.15959 -1.99726 D19 2.33231 0.00003 0.00867 -0.15597 -0.14733 2.18498 D20 0.26977 -0.00008 0.00836 -0.15747 -0.14911 0.12066 D21 -1.27501 0.00047 0.00484 0.05203 0.05689 -1.21811 D22 0.83699 0.00103 0.00380 0.05324 0.05700 0.89399 D23 2.89386 0.00006 0.00482 0.04336 0.04817 2.94203 D24 2.91092 -0.00002 0.00392 0.04691 0.05087 2.96179 D25 -1.26027 0.00055 0.00288 0.04812 0.05097 -1.20929 D26 0.79660 -0.00042 0.00390 0.03824 0.04215 0.83875 D27 0.85378 0.00054 0.00374 0.05765 0.06142 0.91521 D28 2.96578 0.00110 0.00270 0.05886 0.06153 3.02731 D29 -1.26053 0.00013 0.00372 0.04898 0.05270 -1.20783 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.252905 0.001800 NO RMS Displacement 0.078348 0.001200 NO Predicted change in Energy=-6.126726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897679 -0.319207 -3.675678 2 1 0 -3.448576 -1.133546 -4.211929 3 1 0 -4.166066 -0.510814 -2.653099 4 6 0 -4.118554 0.847694 -4.241610 5 1 0 -3.840756 1.001353 -5.270829 6 6 0 -2.648773 2.875967 -2.410371 7 1 0 -2.018235 2.041689 -2.657812 8 6 0 -2.483384 3.504142 -1.266366 9 1 0 -3.109971 4.328266 -0.976243 10 1 0 -1.726503 3.211932 -0.563416 11 6 0 -4.743680 2.035639 -3.550985 12 1 0 -5.596324 2.379867 -4.130288 13 1 0 -5.101792 1.758134 -2.566847 14 6 0 -3.729230 3.209766 -3.407922 15 1 0 -3.285715 3.407951 -4.378765 16 1 0 -4.254966 4.105361 -3.098017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073502 0.000000 3 H 1.074436 1.825523 0.000000 4 C 1.315569 2.091664 2.090734 0.000000 5 H 2.071623 2.415133 3.040557 1.077067 0.000000 6 C 3.656488 4.467828 3.719057 3.102835 3.621770 7 H 3.184681 3.813565 3.335937 2.888838 3.351379 8 C 4.735294 5.578180 4.568843 4.310752 4.913465 9 H 5.431983 6.357335 5.229138 4.877935 5.481411 10 H 5.183543 5.929617 4.917020 4.984039 5.613952 11 C 2.505308 3.486814 2.761207 1.509623 2.200655 12 H 3.221345 4.118684 3.547360 2.131608 2.506621 13 H 2.644757 3.715001 2.455840 2.144876 3.078059 14 C 3.543123 4.426009 3.821427 2.534955 2.891357 15 H 3.841944 4.547477 4.371460 2.695802 2.625939 16 H 4.476399 5.416383 4.638419 3.455259 3.811502 6 7 8 9 10 6 C 0.000000 7 H 1.074628 0.000000 8 C 1.315563 2.071534 0.000000 9 H 2.092510 3.041052 1.075157 0.000000 10 H 2.091578 2.416830 1.073496 1.824996 0.000000 11 C 2.528989 2.868074 3.533401 3.815028 4.405972 12 H 3.448519 3.883976 4.376807 4.463878 5.328266 13 H 2.700248 3.097903 3.405269 3.619800 4.185671 14 C 1.507951 2.203310 2.495006 2.747287 3.478812 15 H 2.136183 2.536702 3.215590 3.529168 4.126312 16 H 2.136380 3.074977 2.618188 2.421285 3.689924 11 12 13 14 15 11 C 0.000000 12 H 1.086778 0.000000 13 H 1.083412 1.753699 0.000000 14 C 1.558252 2.167160 2.167618 0.000000 15 H 2.166592 2.541183 3.050095 1.085597 0.000000 16 H 2.174344 2.417055 2.551221 1.083757 1.751041 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 -2.228035 -0.992869 0.117140 2 1 0 -2.983999 -1.486217 -0.463834 3 1 0 -1.925969 -1.483898 1.023816 4 6 0 -1.706400 0.156533 -0.253661 5 1 0 -2.037967 0.621834 -1.166695 6 6 0 1.345995 -0.389493 -0.364677 7 1 0 0.791739 -1.151130 -0.881914 8 6 0 2.496659 -0.687062 0.199354 9 1 0 3.067165 0.043847 0.743650 10 1 0 2.910039 -1.676830 0.156120 11 6 0 -0.641839 0.906033 0.510487 12 1 0 -0.982871 1.920410 0.699752 13 1 0 -0.457862 0.434011 1.468156 14 6 0 0.694773 0.968432 -0.288089 15 1 0 0.486588 1.334056 -1.288838 16 1 0 1.366215 1.674472 0.186465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8541034 1.9729036 1.6907834 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 218.1112230249 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.015474 0.000580 -0.001754 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722900. 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) = -231.692474042 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000260122 -0.001459505 0.000279087 2 1 0.000279352 0.000084949 0.000123063 3 1 0.000157088 -0.000095142 0.000049308 4 6 -0.001184285 0.000325132 0.000300042 5 1 0.000137396 0.000567450 0.000155187 6 6 -0.001365396 -0.000188350 0.001146210 7 1 0.000043013 0.000171029 -0.001018887 8 6 -0.000307385 0.000039428 0.001738233 9 1 0.000651355 0.000254207 -0.000146575 10 1 0.000528513 0.000525881 -0.000333785 11 6 0.001424969 0.001798570 -0.000925275 12 1 0.000473875 0.000051461 -0.000242101 13 1 0.000209377 -0.000332028 -0.000101405 14 6 -0.000481287 -0.002104787 -0.000694543 15 1 -0.000189581 0.000341629 -0.000891378 16 1 -0.000116882 0.000020077 0.000562819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104787 RMS 0.000735235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654540 RMS 0.000601007 Search for a local minimum. Step number 20 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 19 20 DE= -5.81D-04 DEPred=-6.13D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 5.0454D+00 1.3112D+00 Trust test= 9.48D-01 RLast= 4.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00288 0.00461 0.01369 0.01864 Eigenvalues --- 0.02670 0.02741 0.02867 0.03680 0.04409 Eigenvalues --- 0.04810 0.05062 0.05594 0.08895 0.09195 Eigenvalues --- 0.11984 0.12836 0.15469 0.15713 0.15984 Eigenvalues --- 0.16059 0.16214 0.16757 0.18663 0.20981 Eigenvalues --- 0.22022 0.24292 0.26603 0.29305 0.30306 Eigenvalues --- 0.35280 0.36996 0.37203 0.37215 0.37236 Eigenvalues --- 0.37264 0.37318 0.37390 0.37497 0.39235 Eigenvalues --- 0.54411 0.62313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-6.70555178D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13857 -0.13857 Iteration 1 RMS(Cart)= 0.05567058 RMS(Int)= 0.00124859 Iteration 2 RMS(Cart)= 0.00162614 RMS(Int)= 0.00004094 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00004094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 -0.00001 -0.00004 -0.00027 -0.00031 2.02831 R2 2.03039 0.00002 0.00002 0.00027 0.00029 2.03068 R3 2.48606 0.00153 -0.00032 0.00258 0.00226 2.48832 R4 2.03536 -0.00003 0.00008 0.00003 0.00011 2.03547 R5 2.85277 -0.00032 0.00055 0.00092 0.00147 2.85425 R6 2.03075 0.00013 -0.00012 0.00045 0.00033 2.03108 R7 2.48605 0.00159 -0.00050 0.00228 0.00178 2.48784 R8 2.84961 0.00042 0.00014 0.00133 0.00147 2.85108 R9 2.03175 -0.00022 0.00010 -0.00074 -0.00064 2.03111 R10 2.02861 0.00001 -0.00012 0.00005 -0.00007 2.02855 R11 2.05371 -0.00023 0.00042 -0.00060 -0.00018 2.05354 R12 2.04735 -0.00008 0.00029 0.00029 0.00058 2.04793 R13 2.94467 -0.00148 0.00107 -0.00511 -0.00405 2.94062 R14 2.05148 0.00078 0.00055 0.00297 0.00352 2.05500 R15 2.04800 0.00023 -0.00033 0.00458 0.00424 2.05225 A1 2.03157 -0.00012 0.00003 -0.00046 -0.00044 2.03113 A2 2.12728 -0.00005 0.00013 -0.00032 -0.00021 2.12708 A3 2.12429 0.00017 -0.00016 0.00086 0.00069 2.12497 A4 2.08784 0.00011 -0.00066 0.00058 -0.00011 2.08773 A5 2.17817 0.00078 -0.00005 0.00448 0.00441 2.18257 A6 2.01717 -0.00090 0.00070 -0.00511 -0.00443 2.01274 A7 2.09112 0.00004 0.00001 0.00333 0.00323 2.09435 A8 2.02633 -0.00165 -0.00091 -0.01180 -0.01282 2.01351 A9 2.16475 0.00164 0.00080 0.00969 0.01038 2.17513 A10 2.12633 0.00030 -0.00033 0.00217 0.00174 2.12806 A11 2.12715 -0.00011 0.00014 -0.00181 -0.00176 2.12538 A12 2.02957 -0.00017 0.00020 0.00006 0.00016 2.02973 A13 1.90739 -0.00024 0.00098 -0.00115 -0.00017 1.90722 A14 1.92930 -0.00079 0.00135 -0.00475 -0.00343 1.92588 A15 1.94481 0.00131 -0.00090 0.00670 0.00580 1.95060 A16 1.88179 0.00038 -0.00102 -0.00027 -0.00129 1.88049 A17 1.89762 -0.00070 0.00027 -0.00625 -0.00597 1.89166 A18 1.90159 0.00000 -0.00069 0.00546 0.00476 1.90635 A19 1.93949 0.00124 0.00172 0.01043 0.01212 1.95161 A20 1.91695 0.00002 0.00043 0.00376 0.00414 1.92109 A21 1.91914 -0.00060 -0.00008 -0.00897 -0.00903 1.91011 A22 1.89803 -0.00067 -0.00247 0.00357 0.00102 1.89905 A23 1.91040 -0.00023 0.00031 -0.00719 -0.00686 1.90354 A24 1.87869 0.00021 0.00003 -0.00188 -0.00186 1.87683 D1 -0.00433 0.00019 -0.00101 0.00031 -0.00071 -0.00504 D2 -3.14087 0.00036 -0.00136 0.01477 0.01342 -3.12745 D3 -3.13583 -0.00019 0.00109 -0.00864 -0.00756 3.13980 D4 0.01082 -0.00003 0.00074 0.00582 0.00657 0.01738 D5 -2.19579 0.00003 -0.00037 0.03167 0.03131 -2.16448 D6 -0.12739 -0.00012 -0.00023 0.02777 0.02756 -0.09983 D7 1.98986 0.00023 -0.00079 0.03598 0.03519 2.02505 D8 0.95068 0.00019 -0.00071 0.04560 0.04488 0.99556 D9 3.01907 0.00004 -0.00056 0.04170 0.04114 3.06021 D10 -1.14686 0.00039 -0.00112 0.04990 0.04877 -1.09809 D11 -3.11716 -0.00090 0.00578 -0.02053 -0.01481 -3.13197 D12 0.00588 0.00035 -0.00046 0.00781 0.00729 0.01317 D13 -0.02520 -0.00020 0.00256 0.00974 0.01236 -0.01284 D14 3.09783 0.00105 -0.00368 0.03808 0.03446 3.13229 D15 1.09637 0.00013 -0.02521 -0.03436 -0.05959 1.03678 D16 -1.00457 0.00016 -0.02352 -0.04802 -0.07160 -1.07618 D17 -3.06889 0.00026 -0.02376 -0.04257 -0.06638 -3.13527 D18 -1.99726 -0.00058 -0.02211 -0.06397 -0.08601 -2.08328 D19 2.18498 -0.00055 -0.02042 -0.07763 -0.09803 2.08695 D20 0.12066 -0.00046 -0.02066 -0.07218 -0.09280 0.02786 D21 -1.21811 0.00004 0.00788 0.03087 0.03873 -1.17938 D22 0.89399 0.00040 0.00790 0.04443 0.05232 0.94631 D23 2.94203 0.00014 0.00668 0.04015 0.04682 2.98885 D24 2.96179 -0.00002 0.00705 0.03221 0.03925 3.00104 D25 -1.20929 0.00034 0.00706 0.04577 0.05284 -1.15645 D26 0.83875 0.00008 0.00584 0.04149 0.04734 0.88609 D27 0.91521 -0.00009 0.00851 0.03299 0.04150 0.95671 D28 3.02731 0.00027 0.00853 0.04655 0.05509 3.08240 D29 -1.20783 0.00001 0.00730 0.04227 0.04959 -1.15824 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.178897 0.001800 NO RMS Displacement 0.055672 0.001200 NO Predicted change in Energy=-1.804201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.918951 -0.341563 -3.686240 2 1 0 -3.435793 -1.144818 -4.209111 3 1 0 -4.253148 -0.554835 -2.687457 4 6 0 -4.096401 0.840429 -4.238755 5 1 0 -3.746088 1.017150 -5.241873 6 6 0 -2.665375 2.874521 -2.391988 7 1 0 -2.058710 2.023316 -2.642192 8 6 0 -2.446359 3.532843 -1.273135 9 1 0 -3.039540 4.382650 -0.988182 10 1 0 -1.662248 3.251682 -0.596056 11 6 0 -4.749576 2.023805 -3.564736 12 1 0 -5.582570 2.367748 -4.171950 13 1 0 -5.143039 1.736205 -2.596790 14 6 0 -3.754070 3.205861 -3.382553 15 1 0 -3.318166 3.449172 -4.348658 16 1 0 -4.300169 4.080033 -3.040500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073337 0.000000 3 H 1.074589 1.825262 0.000000 4 C 1.316764 2.092483 2.092333 0.000000 5 H 2.072674 2.415985 3.041922 1.077123 0.000000 6 C 3.686426 4.477786 3.790621 3.097727 3.569259 7 H 3.184837 3.793239 3.385923 2.846124 3.258521 8 C 4.796105 5.610655 4.687633 4.332048 4.875335 9 H 5.510995 6.409703 5.360890 4.922449 5.469889 10 H 5.249129 5.960607 5.057301 5.000850 5.560498 11 C 2.509914 3.490188 2.768654 1.510403 2.198438 12 H 3.216195 4.116812 3.537311 2.132102 2.518236 13 H 2.646207 3.716794 2.459469 2.143342 3.076520 14 C 3.564215 4.439922 3.856821 2.538807 2.871862 15 H 3.894793 4.597613 4.434620 2.724567 2.625963 16 H 4.484732 5.423270 4.648532 3.460111 3.812388 6 7 8 9 10 6 C 0.000000 7 H 1.074800 0.000000 8 C 1.316506 2.074430 0.000000 9 H 2.094068 3.043720 1.074818 0.000000 10 H 2.091384 2.419243 1.073460 1.824770 0.000000 11 C 2.538297 2.844618 3.582380 3.889345 4.455597 12 H 3.454722 3.856991 4.426782 4.545680 5.379338 13 H 2.734324 3.097997 3.500294 3.743795 4.291331 14 C 1.508729 2.195631 2.503332 2.761955 3.484593 15 H 2.141242 2.555645 3.197795 3.498830 4.106469 16 H 2.132224 3.068041 2.619086 2.427503 3.690542 11 12 13 14 15 11 C 0.000000 12 H 1.086685 0.000000 13 H 1.083719 1.753044 0.000000 14 C 1.556111 2.160785 2.169458 0.000000 15 H 2.166827 2.515597 3.055071 1.087461 0.000000 16 H 2.169070 2.420052 2.529988 1.086002 1.753166 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 -2.260173 -0.980169 0.131905 2 1 0 -2.986553 -1.502453 -0.461091 3 1 0 -2.016437 -1.417598 1.082689 4 6 0 -1.700008 0.137873 -0.280485 5 1 0 -1.968610 0.545201 -1.240762 6 6 0 1.350729 -0.397523 -0.328144 7 1 0 0.774536 -1.161751 -0.817177 8 6 0 2.526723 -0.688306 0.187289 9 1 0 3.124905 0.049359 0.690540 10 1 0 2.942632 -1.675958 0.124993 11 6 0 -0.659972 0.920911 0.485343 12 1 0 -1.007743 1.941367 0.621755 13 1 0 -0.510856 0.488666 1.467879 14 6 0 0.701006 0.962808 -0.267959 15 1 0 0.533576 1.341233 -1.273609 16 1 0 1.364723 1.658369 0.237090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9274626 1.9425980 1.6662930 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 217.6575817558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007546 0.002267 0.000722 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692630366 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000498764 0.000389215 0.000097245 2 1 -0.000136599 -0.000075790 -0.000153150 3 1 0.000144332 0.000022490 -0.000032879 4 6 0.000535962 0.000389343 0.000600220 5 1 -0.000194385 0.000068423 -0.000147443 6 6 -0.000090065 -0.000705606 -0.000618475 7 1 0.000493384 0.000005322 0.000218669 8 6 -0.000076415 0.000067544 -0.000594924 9 1 0.000098795 0.000073268 -0.000006305 10 1 -0.000139268 -0.000115048 0.000085369 11 6 0.000757967 0.000170089 -0.000380282 12 1 0.000201926 -0.000153081 -0.000275705 13 1 0.000442830 0.000012886 0.000052315 14 6 -0.002047930 0.000989083 0.001455009 15 1 0.000131867 -0.000476511 0.000478884 16 1 0.000376364 -0.000661626 -0.000778549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047930 RMS 0.000519985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399310 RMS 0.000327213 Search for a local minimum. Step number 21 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 20 21 DE= -1.56D-04 DEPred=-1.80D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D+00 7.9753D-01 Trust test= 8.66D-01 RLast= 2.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00107 0.00272 0.00461 0.01468 0.01835 Eigenvalues --- 0.02670 0.02770 0.02940 0.03564 0.04600 Eigenvalues --- 0.04989 0.05319 0.05551 0.08984 0.09165 Eigenvalues --- 0.12000 0.13025 0.15463 0.15804 0.15981 Eigenvalues --- 0.16063 0.16120 0.16957 0.19205 0.20486 Eigenvalues --- 0.21598 0.24511 0.26537 0.29382 0.30604 Eigenvalues --- 0.35227 0.36987 0.37204 0.37220 0.37235 Eigenvalues --- 0.37264 0.37331 0.37402 0.37620 0.39666 Eigenvalues --- 0.54413 0.62800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.91164070D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87068 0.17515 -0.04583 Iteration 1 RMS(Cart)= 0.02503952 RMS(Int)= 0.00040040 Iteration 2 RMS(Cart)= 0.00058207 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00007 0.00003 0.00012 0.00014 2.02846 R2 2.03068 -0.00008 -0.00003 -0.00015 -0.00018 2.03050 R3 2.48832 -0.00040 -0.00040 0.00006 -0.00034 2.48798 R4 2.03547 0.00009 0.00001 0.00022 0.00023 2.03570 R5 2.85425 -0.00085 -0.00001 -0.00295 -0.00296 2.85129 R6 2.03108 0.00022 -0.00008 0.00073 0.00064 2.03172 R7 2.48784 -0.00044 -0.00039 0.00025 -0.00015 2.48769 R8 2.85108 -0.00025 -0.00014 -0.00151 -0.00165 2.84943 R9 2.03111 0.00000 0.00012 -0.00008 0.00004 2.03115 R10 2.02855 -0.00002 -0.00003 0.00003 0.00000 2.02855 R11 2.05354 -0.00005 0.00016 -0.00037 -0.00021 2.05333 R12 2.04793 -0.00012 0.00002 -0.00017 -0.00015 2.04778 R13 2.94062 -0.00140 0.00088 -0.00810 -0.00723 2.93339 R14 2.05500 -0.00048 -0.00027 0.00004 -0.00023 2.05477 R15 2.05225 -0.00097 -0.00066 -0.00286 -0.00351 2.04873 A1 2.03113 0.00002 0.00007 -0.00017 -0.00010 2.03103 A2 2.12708 -0.00010 0.00007 -0.00083 -0.00076 2.12632 A3 2.12497 0.00008 -0.00014 0.00100 0.00086 2.12583 A4 2.08773 0.00023 -0.00020 0.00161 0.00138 2.08911 A5 2.18257 -0.00020 -0.00059 0.00064 0.00003 2.18260 A6 2.01274 -0.00002 0.00081 -0.00205 -0.00127 2.01147 A7 2.09435 -0.00016 -0.00041 -0.00096 -0.00136 2.09299 A8 2.01351 0.00074 0.00136 0.00184 0.00322 2.01672 A9 2.17513 -0.00058 -0.00108 -0.00071 -0.00178 2.17335 A10 2.12806 0.00007 -0.00033 0.00131 0.00098 2.12904 A11 2.12538 -0.00004 0.00028 -0.00027 0.00001 2.12540 A12 2.02973 -0.00004 0.00005 -0.00107 -0.00102 2.02871 A13 1.90722 -0.00031 0.00035 -0.00243 -0.00209 1.90514 A14 1.92588 -0.00004 0.00089 -0.00330 -0.00241 1.92347 A15 1.95060 0.00033 -0.00105 0.00167 0.00062 1.95122 A16 1.88049 0.00026 -0.00017 0.00431 0.00414 1.88463 A17 1.89166 0.00003 0.00086 0.00146 0.00232 1.89398 A18 1.90635 -0.00028 -0.00085 -0.00151 -0.00236 1.90399 A19 1.95161 -0.00025 -0.00100 -0.00301 -0.00402 1.94759 A20 1.92109 -0.00026 -0.00039 -0.00492 -0.00532 1.91577 A21 1.91011 0.00047 0.00114 0.00432 0.00547 1.91558 A22 1.89905 -0.00005 -0.00095 -0.00226 -0.00324 1.89581 A23 1.90354 0.00012 0.00099 0.00412 0.00511 1.90865 A24 1.87683 -0.00002 0.00025 0.00197 0.00223 1.87906 D1 -0.00504 -0.00003 -0.00024 0.00439 0.00416 -0.00088 D2 -3.12745 -0.00032 -0.00219 -0.00925 -0.01145 -3.13890 D3 3.13980 0.00004 0.00134 0.00255 0.00389 -3.13949 D4 0.01738 -0.00025 -0.00060 -0.01110 -0.01171 0.00567 D5 -2.16448 0.00014 -0.00417 0.00760 0.00342 -2.16106 D6 -0.09983 0.00025 -0.00364 0.00941 0.00577 -0.09406 D7 2.02505 0.00009 -0.00481 0.00632 0.00151 2.02656 D8 0.99556 -0.00014 -0.00604 -0.00556 -0.01160 0.98396 D9 3.06021 -0.00003 -0.00551 -0.00375 -0.00925 3.05096 D10 -1.09809 -0.00019 -0.00668 -0.00684 -0.01351 -1.11160 D11 -3.13197 -0.00014 0.00383 -0.01440 -0.01056 3.14066 D12 0.01317 -0.00022 -0.00109 -0.00343 -0.00451 0.00865 D13 -0.01284 -0.00005 -0.00075 -0.00513 -0.00590 -0.01874 D14 3.13229 -0.00012 -0.00567 0.00584 0.00015 3.13244 D15 1.03678 -0.00024 -0.00063 -0.04436 -0.04497 0.99181 D16 -1.07618 0.00018 0.00148 -0.03610 -0.03463 -1.11080 D17 -3.13527 0.00007 0.00072 -0.03819 -0.03745 3.11047 D18 -2.08328 -0.00032 0.00381 -0.05321 -0.04940 -2.13268 D19 2.08695 0.00009 0.00592 -0.04496 -0.03906 2.04789 D20 0.02786 -0.00002 0.00517 -0.04704 -0.04188 -0.01402 D21 -1.17938 0.00027 -0.00240 -0.00110 -0.00350 -1.18288 D22 0.94631 -0.00025 -0.00415 -0.01078 -0.01493 0.93138 D23 2.98885 -0.00023 -0.00385 -0.00738 -0.01123 2.97762 D24 3.00104 0.00043 -0.00274 -0.00008 -0.00283 2.99821 D25 -1.15645 -0.00009 -0.00450 -0.00976 -0.01425 -1.17071 D26 0.88609 -0.00008 -0.00419 -0.00636 -0.01055 0.87554 D27 0.95671 0.00025 -0.00255 -0.00521 -0.00777 0.94894 D28 3.08240 -0.00027 -0.00430 -0.01489 -0.01919 3.06321 D29 -1.15824 -0.00025 -0.00400 -0.01150 -0.01550 -1.17374 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.085228 0.001800 NO RMS Displacement 0.024975 0.001200 NO Predicted change in Energy=-3.740713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.914127 -0.341025 -3.698099 2 1 0 -3.435943 -1.142179 -4.228863 3 1 0 -4.242503 -0.559725 -2.698660 4 6 0 -4.091724 0.844279 -4.242989 5 1 0 -3.750696 1.025902 -5.248561 6 6 0 -2.681041 2.863926 -2.375301 7 1 0 -2.098428 1.989188 -2.601848 8 6 0 -2.438308 3.548248 -1.277225 9 1 0 -2.999494 4.427750 -1.018725 10 1 0 -1.661532 3.262963 -0.593449 11 6 0 -4.749862 2.020230 -3.564332 12 1 0 -5.582514 2.362759 -4.172615 13 1 0 -5.141022 1.723966 -2.598157 14 6 0 -3.761527 3.201566 -3.371380 15 1 0 -3.313604 3.440127 -4.333022 16 1 0 -4.307880 4.076221 -3.036952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073414 0.000000 3 H 1.074494 1.825188 0.000000 4 C 1.316583 2.091951 2.092585 0.000000 5 H 2.073435 2.416490 3.042709 1.077247 0.000000 6 C 3.679946 4.478219 3.776785 3.091482 3.574650 7 H 3.150940 3.773802 3.332174 2.824428 3.265425 8 C 4.813015 5.630945 4.706489 4.340621 4.884271 9 H 5.545883 6.443569 5.407602 4.942683 5.479817 10 H 5.263247 5.980807 5.070135 5.007496 5.571277 11 C 2.508361 3.488383 2.768207 1.508835 2.196281 12 H 3.212341 4.110416 3.536819 2.129130 2.510061 13 H 2.641842 3.712315 2.456152 2.140175 3.073262 14 C 3.560896 4.439527 3.851129 2.534864 2.873576 15 H 3.880833 4.585122 4.419593 2.711458 2.618730 16 H 4.483773 5.423340 4.648732 3.456400 3.808689 6 7 8 9 10 6 C 0.000000 7 H 1.075141 0.000000 8 C 1.316429 2.073840 0.000000 9 H 2.094578 3.043811 1.074838 0.000000 10 H 2.091322 2.418067 1.073461 1.824207 0.000000 11 C 2.530936 2.820894 3.592907 3.916639 4.461874 12 H 3.449646 3.840016 4.435617 4.569814 5.384691 13 H 2.720419 3.054134 3.518171 3.793573 4.300490 14 C 1.507855 2.197257 2.501316 2.760292 3.482909 15 H 2.136543 2.564925 3.180523 3.472554 4.092082 16 H 2.134021 3.070293 2.621201 2.430779 3.692594 11 12 13 14 15 11 C 0.000000 12 H 1.086575 0.000000 13 H 1.083638 1.755531 0.000000 14 C 1.552286 2.159066 2.164296 0.000000 15 H 2.160979 2.516824 3.048675 1.087337 0.000000 16 H 2.168081 2.418755 2.533726 1.084142 1.752996 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 -2.264224 -0.976383 0.129988 2 1 0 -2.996144 -1.493936 -0.460478 3 1 0 -2.020086 -1.415458 1.079803 4 6 0 -1.698630 0.137637 -0.285290 5 1 0 -1.970223 0.549224 -1.243044 6 6 0 1.344837 -0.404719 -0.305767 7 1 0 0.753551 -1.183761 -0.752310 8 6 0 2.539466 -0.680145 0.173805 9 1 0 3.158850 0.072837 0.626197 10 1 0 2.953176 -1.669562 0.126722 11 6 0 -0.662033 0.921338 0.481433 12 1 0 -1.011202 1.941973 0.611933 13 1 0 -0.517464 0.488962 1.464501 14 6 0 0.699862 0.957546 -0.262555 15 1 0 0.533021 1.317666 -1.274869 16 1 0 1.360851 1.660409 0.231856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0047109 1.9381519 1.6620560 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 217.7977906396 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001917 -0.000298 -0.000114 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692644234 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000034663 0.000098831 -0.000072103 2 1 0.000016263 -0.000028632 -0.000008839 3 1 -0.000035447 0.000040242 -0.000016733 4 6 -0.000387932 -0.000249775 -0.000447175 5 1 0.000235351 -0.000071066 0.000061804 6 6 0.000326093 0.000236481 0.000537980 7 1 -0.000063286 0.000087228 0.000012234 8 6 0.000453089 0.000302120 -0.000366382 9 1 -0.000274748 -0.000247983 0.000157222 10 1 -0.000032369 -0.000081357 0.000052588 11 6 -0.000202275 -0.000269984 0.000405503 12 1 -0.000069834 -0.000146911 0.000041848 13 1 -0.000306847 0.000065807 -0.000058102 14 6 0.000337174 -0.000099260 -0.000289031 15 1 -0.000053133 0.000163596 0.000132565 16 1 0.000023239 0.000200663 -0.000143379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537980 RMS 0.000218322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894881 RMS 0.000209855 Search for a local minimum. Step number 22 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 20 21 22 DE= -1.39D-05 DEPred=-3.74D-05 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.13D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00173 0.00216 0.00473 0.01496 0.01751 Eigenvalues --- 0.02661 0.02757 0.03089 0.04318 0.04512 Eigenvalues --- 0.04896 0.05272 0.05505 0.08868 0.09109 Eigenvalues --- 0.12003 0.13026 0.15475 0.15799 0.15982 Eigenvalues --- 0.16064 0.16193 0.16978 0.19086 0.20317 Eigenvalues --- 0.21499 0.24510 0.26509 0.29359 0.31725 Eigenvalues --- 0.35624 0.36987 0.37206 0.37222 0.37235 Eigenvalues --- 0.37264 0.37342 0.37404 0.37589 0.40924 Eigenvalues --- 0.54433 0.63021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-7.68628735D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61388 0.38607 0.00064 -0.00059 Iteration 1 RMS(Cart)= 0.02484404 RMS(Int)= 0.00035918 Iteration 2 RMS(Cart)= 0.00044116 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02846 0.00003 -0.00006 0.00009 0.00003 2.02849 R2 2.03050 -0.00001 0.00007 -0.00011 -0.00004 2.03046 R3 2.48798 -0.00014 0.00013 -0.00044 -0.00031 2.48767 R4 2.03570 0.00000 -0.00009 0.00014 0.00005 2.03575 R5 2.85129 0.00032 0.00115 -0.00033 0.00081 2.85210 R6 2.03172 -0.00011 -0.00025 0.00031 0.00006 2.03178 R7 2.48769 -0.00012 0.00005 -0.00041 -0.00036 2.48733 R8 2.84943 0.00049 0.00064 0.00061 0.00125 2.85069 R9 2.03115 -0.00002 -0.00001 -0.00025 -0.00027 2.03088 R10 2.02855 0.00003 0.00000 0.00002 0.00002 2.02856 R11 2.05333 -0.00002 0.00008 -0.00012 -0.00004 2.05329 R12 2.04778 0.00004 0.00006 -0.00011 -0.00005 2.04773 R13 2.93339 0.00089 0.00280 -0.00360 -0.00080 2.93259 R14 2.05477 -0.00010 0.00009 -0.00075 -0.00066 2.05411 R15 2.04873 0.00011 0.00136 -0.00092 0.00043 2.04917 A1 2.03103 0.00003 0.00004 0.00022 0.00026 2.03129 A2 2.12632 0.00004 0.00029 -0.00019 0.00010 2.12642 A3 2.12583 -0.00007 -0.00033 -0.00003 -0.00036 2.12547 A4 2.08911 -0.00010 -0.00053 0.00019 -0.00033 2.08878 A5 2.18260 -0.00008 -0.00001 0.00026 0.00026 2.18287 A6 2.01147 0.00019 0.00049 -0.00044 0.00007 2.01154 A7 2.09299 -0.00005 0.00053 0.00028 0.00081 2.09380 A8 2.01672 -0.00007 -0.00124 0.00218 0.00094 2.01766 A9 2.17335 0.00013 0.00069 -0.00237 -0.00168 2.17167 A10 2.12904 -0.00004 -0.00038 -0.00013 -0.00052 2.12852 A11 2.12540 0.00000 0.00000 -0.00024 -0.00026 2.12514 A12 2.02871 0.00005 0.00040 0.00044 0.00082 2.02953 A13 1.90514 -0.00021 0.00081 -0.00329 -0.00248 1.90266 A14 1.92347 0.00002 0.00094 -0.00082 0.00010 1.92357 A15 1.95122 0.00026 -0.00024 0.00357 0.00332 1.95455 A16 1.88463 -0.00010 -0.00160 -0.00037 -0.00197 1.88266 A17 1.89398 -0.00006 -0.00090 -0.00119 -0.00208 1.89190 A18 1.90399 0.00008 0.00091 0.00196 0.00286 1.90685 A19 1.94759 0.00082 0.00156 0.00425 0.00581 1.95340 A20 1.91577 -0.00028 0.00206 -0.00314 -0.00108 1.91469 A21 1.91558 -0.00023 -0.00211 0.00305 0.00094 1.91652 A22 1.89581 -0.00008 0.00124 -0.00104 0.00021 1.89602 A23 1.90865 -0.00025 -0.00197 0.00006 -0.00192 1.90672 A24 1.87906 -0.00002 -0.00086 -0.00349 -0.00436 1.87471 D1 -0.00088 -0.00004 -0.00161 0.00072 -0.00089 -0.00177 D2 -3.13890 0.00004 0.00441 -0.00706 -0.00265 -3.14154 D3 -3.13949 -0.00002 -0.00150 0.00143 -0.00008 -3.13957 D4 0.00567 0.00006 0.00453 -0.00636 -0.00183 0.00384 D5 -2.16106 0.00009 -0.00132 0.02252 0.02120 -2.13986 D6 -0.09406 -0.00015 -0.00223 0.01959 0.01736 -0.07670 D7 2.02656 0.00014 -0.00059 0.02393 0.02334 2.04990 D8 0.98396 0.00017 0.00447 0.01505 0.01951 1.00348 D9 3.05096 -0.00007 0.00357 0.01211 0.01567 3.06664 D10 -1.11160 0.00022 0.00521 0.01645 0.02166 -1.08995 D11 3.14066 0.00033 0.00410 0.00289 0.00699 -3.13554 D12 0.00865 -0.00009 0.00174 -0.00708 -0.00534 0.00332 D13 -0.01874 0.00036 0.00229 0.00971 0.01200 -0.00674 D14 3.13244 -0.00007 -0.00008 -0.00025 -0.00033 3.13212 D15 0.99181 0.00014 0.01726 0.01372 0.03097 1.02279 D16 -1.11080 -0.00011 0.01327 0.01437 0.02765 -1.08315 D17 3.11047 0.00022 0.01436 0.01869 0.03305 -3.13966 D18 -2.13268 0.00012 0.01899 0.00718 0.02616 -2.10652 D19 2.04789 -0.00014 0.01500 0.00784 0.02284 2.07073 D20 -0.01402 0.00019 0.01609 0.01215 0.02824 0.01422 D21 -1.18288 -0.00015 0.00138 0.01565 0.01703 -1.16585 D22 0.93138 -0.00002 0.00579 0.01372 0.01951 0.95090 D23 2.97762 -0.00023 0.00436 0.00898 0.01334 2.99096 D24 2.99821 -0.00001 0.00112 0.01830 0.01942 3.01763 D25 -1.17071 0.00011 0.00553 0.01637 0.02190 -1.14881 D26 0.87554 -0.00009 0.00410 0.01163 0.01573 0.89126 D27 0.94894 0.00009 0.00303 0.01832 0.02136 0.97030 D28 3.06321 0.00022 0.00744 0.01639 0.02384 3.08705 D29 -1.17374 0.00001 0.00601 0.01165 0.01767 -1.15607 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.075903 0.001800 NO RMS Displacement 0.024843 0.001200 NO Predicted change in Energy=-1.997198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929129 -0.348625 -3.691959 2 1 0 -3.449762 -1.152554 -4.217468 3 1 0 -4.279215 -0.568161 -2.700125 4 6 0 -4.083766 0.840861 -4.234336 5 1 0 -3.721238 1.023279 -5.232239 6 6 0 -2.666665 2.876065 -2.388613 7 1 0 -2.058262 2.025563 -2.638578 8 6 0 -2.438355 3.543974 -1.277639 9 1 0 -3.029974 4.395114 -0.993877 10 1 0 -1.650979 3.266145 -0.602963 11 6 0 -4.744805 2.020386 -3.563790 12 1 0 -5.574016 2.358484 -4.179178 13 1 0 -5.143881 1.727755 -2.599778 14 6 0 -3.761808 3.205842 -3.372247 15 1 0 -3.325755 3.454697 -4.336339 16 1 0 -4.312595 4.075372 -3.031050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074472 1.825331 0.000000 4 C 1.316421 2.091877 2.092211 0.000000 5 H 2.073114 2.416135 3.042305 1.077271 0.000000 6 C 3.700156 4.493075 3.815764 3.091428 3.554033 7 H 3.201020 3.811770 3.415235 2.837715 3.239929 8 C 4.817020 5.632309 4.724604 4.330849 4.861950 9 H 5.530930 6.429959 5.394996 4.923796 5.459930 10 H 5.272421 5.985412 5.099766 4.998732 5.544963 11 C 2.508779 3.488837 2.768261 1.509266 2.196733 12 H 3.204914 4.103816 3.525529 2.127691 2.514855 13 H 2.641938 3.712565 2.455392 2.140608 3.074093 14 C 3.572737 4.450549 3.868146 2.537713 2.867891 15 H 3.904427 4.610452 4.446310 2.723440 2.621228 16 H 4.489498 5.429850 4.655429 3.458658 3.809226 6 7 8 9 10 6 C 0.000000 7 H 1.075171 0.000000 8 C 1.316241 2.074174 0.000000 9 H 2.093989 3.043688 1.074697 0.000000 10 H 2.091010 2.418398 1.073470 1.824558 0.000000 11 C 2.536118 2.841401 3.587132 3.896720 4.459840 12 H 3.453506 3.852897 4.433586 4.556990 5.385479 13 H 2.738577 3.100200 3.516614 3.763286 4.307468 14 C 1.508518 2.198499 2.500648 2.758005 3.482552 15 H 2.136084 2.555652 3.186079 3.484814 4.096160 16 H 2.135449 3.072095 2.620994 2.428462 3.692513 11 12 13 14 15 11 C 0.000000 12 H 1.086555 0.000000 13 H 1.083611 1.754234 0.000000 14 C 1.551862 2.157140 2.166004 0.000000 15 H 2.160505 2.506204 3.050173 1.086989 0.000000 16 H 2.166468 2.420142 2.527516 1.084372 1.750105 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 -2.275444 -0.969484 0.136734 2 1 0 -3.005174 -1.489700 -0.454134 3 1 0 -2.048288 -1.393924 1.097327 4 6 0 -1.693105 0.131263 -0.290114 5 1 0 -1.947819 0.528357 -1.258593 6 6 0 1.351991 -0.401040 -0.321242 7 1 0 0.776298 -1.166985 -0.808989 8 6 0 2.533092 -0.687682 0.184056 9 1 0 3.132936 0.051461 0.682883 10 1 0 2.949518 -1.675167 0.122415 11 6 0 -0.660284 0.919686 0.477711 12 1 0 -1.013641 1.939695 0.601497 13 1 0 -0.521629 0.493800 1.464427 14 6 0 0.705156 0.960323 -0.258630 15 1 0 0.545577 1.336913 -1.265735 16 1 0 1.363788 1.657157 0.247818 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9849330 1.9336497 1.6614894 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 217.6919584976 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000150 0.001003 0.000980 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.692652911 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000021439 0.000049750 0.000049432 2 1 0.000021551 -0.000011871 0.000016606 3 1 0.000045847 0.000004249 0.000011326 4 6 -0.000153341 0.000108452 -0.000368531 5 1 0.000159041 -0.000033536 0.000020610 6 6 -0.000097120 0.000387791 -0.000197561 7 1 -0.000161154 0.000021231 0.000119550 8 6 -0.000029258 -0.000430143 0.000301485 9 1 0.000053770 0.000117539 -0.000024779 10 1 0.000073351 0.000110161 -0.000004822 11 6 -0.000257119 -0.000641090 0.000165253 12 1 -0.000177770 0.000003670 -0.000018061 13 1 0.000048967 0.000092521 0.000106351 14 6 0.000226359 0.000319551 -0.000215183 15 1 0.000180878 -0.000101146 -0.000175263 16 1 0.000087439 0.000002871 0.000213588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641090 RMS 0.000185003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540668 RMS 0.000126986 Search for a local minimum. Step number 23 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 20 21 22 23 DE= -8.68D-06 DEPred=-2.00D-05 R= 4.34D-01 Trust test= 4.34D-01 RLast= 1.04D-01 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00185 0.00301 0.00475 0.01544 0.01864 Eigenvalues --- 0.02624 0.02759 0.03093 0.04280 0.04606 Eigenvalues --- 0.05179 0.05311 0.05532 0.08846 0.09217 Eigenvalues --- 0.12477 0.13063 0.15560 0.15801 0.15981 Eigenvalues --- 0.16067 0.16228 0.17072 0.19803 0.20983 Eigenvalues --- 0.21461 0.24445 0.26683 0.29218 0.31731 Eigenvalues --- 0.35339 0.37065 0.37211 0.37220 0.37242 Eigenvalues --- 0.37268 0.37351 0.37395 0.37589 0.41271 Eigenvalues --- 0.54466 0.62912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.06343925D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50719 0.30235 0.16127 0.02090 0.00830 Iteration 1 RMS(Cart)= 0.01040792 RMS(Int)= 0.00005117 Iteration 2 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00001 -0.00003 0.00008 0.00005 2.02854 R2 2.03046 -0.00001 0.00005 -0.00008 -0.00003 2.03043 R3 2.48767 0.00000 0.00017 -0.00015 0.00002 2.48769 R4 2.03575 0.00003 -0.00008 0.00013 0.00006 2.03581 R5 2.85210 0.00005 0.00009 -0.00015 -0.00007 2.85203 R6 2.03178 -0.00014 -0.00015 -0.00009 -0.00024 2.03154 R7 2.48733 0.00014 0.00018 -0.00002 0.00016 2.48750 R8 2.85069 -0.00004 -0.00035 0.00048 0.00013 2.85081 R9 2.03088 0.00006 0.00014 0.00006 0.00020 2.03108 R10 2.02856 0.00002 0.00000 0.00007 0.00007 2.02864 R11 2.05329 0.00015 0.00004 0.00008 0.00012 2.05341 R12 2.04773 0.00005 0.00002 -0.00004 -0.00002 2.04771 R13 2.93259 0.00054 0.00183 0.00002 0.00184 2.93444 R14 2.05411 0.00020 0.00023 -0.00004 0.00019 2.05431 R15 2.04917 0.00003 0.00035 -0.00001 0.00034 2.04950 A1 2.03129 -0.00002 -0.00010 0.00001 -0.00009 2.03120 A2 2.12642 0.00002 0.00009 0.00000 0.00009 2.12651 A3 2.12547 0.00000 0.00001 -0.00001 0.00000 2.12547 A4 2.08878 0.00000 -0.00006 0.00004 -0.00002 2.08876 A5 2.18287 -0.00016 -0.00026 -0.00029 -0.00055 2.18232 A6 2.01154 0.00016 0.00029 0.00024 0.00054 2.01208 A7 2.09380 -0.00020 -0.00023 -0.00043 -0.00066 2.09313 A8 2.01766 -0.00016 -0.00065 -0.00002 -0.00066 2.01699 A9 2.17167 0.00036 0.00082 0.00046 0.00128 2.17295 A10 2.12852 -0.00001 0.00004 -0.00003 0.00002 2.12854 A11 2.12514 0.00007 0.00017 0.00017 0.00035 2.12548 A12 2.02953 -0.00006 -0.00022 -0.00014 -0.00036 2.02916 A13 1.90266 0.00001 0.00156 -0.00115 0.00042 1.90308 A14 1.92357 0.00021 0.00043 0.00059 0.00103 1.92459 A15 1.95455 -0.00024 -0.00187 0.00003 -0.00184 1.95271 A16 1.88266 -0.00004 0.00028 0.00027 0.00055 1.88321 A17 1.89190 0.00015 0.00074 0.00058 0.00131 1.89322 A18 1.90685 -0.00008 -0.00106 -0.00031 -0.00137 1.90548 A19 1.95340 -0.00020 -0.00256 0.00025 -0.00230 1.95110 A20 1.91469 0.00010 0.00140 -0.00106 0.00034 1.91503 A21 1.91652 -0.00014 -0.00123 0.00041 -0.00082 1.91569 A22 1.89602 0.00001 0.00063 0.00016 0.00079 1.89681 A23 1.90672 0.00018 0.00016 0.00058 0.00074 1.90746 A24 1.87471 0.00006 0.00177 -0.00036 0.00141 1.87611 D1 -0.00177 -0.00003 -0.00027 -0.00183 -0.00210 -0.00387 D2 -3.14154 0.00007 0.00317 0.00112 0.00430 -3.13724 D3 -3.13957 -0.00009 -0.00055 -0.00292 -0.00347 3.14015 D4 0.00384 0.00001 0.00290 0.00004 0.00293 0.00677 D5 -2.13986 -0.00006 -0.01199 0.00395 -0.00804 -2.14790 D6 -0.07670 0.00002 -0.01044 0.00394 -0.00651 -0.08321 D7 2.04990 -0.00009 -0.01277 0.00398 -0.00880 2.04111 D8 1.00348 0.00003 -0.00868 0.00679 -0.00189 1.00159 D9 3.06664 0.00011 -0.00713 0.00677 -0.00036 3.06628 D10 -1.08995 -0.00001 -0.00946 0.00681 -0.00264 -1.09259 D11 -3.13554 -0.00005 -0.00135 0.00065 -0.00069 -3.13623 D12 0.00332 0.00015 0.00330 0.00007 0.00337 0.00669 D13 -0.00674 -0.00015 -0.00531 0.00081 -0.00450 -0.01124 D14 3.13212 0.00005 -0.00065 0.00022 -0.00043 3.13168 D15 1.02279 -0.00007 -0.00345 -0.00420 -0.00764 1.01514 D16 -1.08315 -0.00002 -0.00353 -0.00384 -0.00737 -1.09053 D17 -3.13966 -0.00008 -0.00579 -0.00301 -0.00881 3.13472 D18 -2.10652 0.00002 0.00035 -0.00434 -0.00399 -2.11050 D19 2.07073 0.00007 0.00027 -0.00399 -0.00372 2.06701 D20 0.01422 0.00001 -0.00199 -0.00315 -0.00515 0.00907 D21 -1.16585 -0.00015 -0.00933 -0.00399 -0.01332 -1.17917 D22 0.95090 -0.00014 -0.00877 -0.00504 -0.01382 0.93708 D23 2.99096 0.00004 -0.00620 -0.00507 -0.01127 2.97970 D24 3.01763 -0.00010 -0.01060 -0.00296 -0.01356 3.00407 D25 -1.14881 -0.00010 -0.01004 -0.00402 -0.01406 -1.16287 D26 0.89126 0.00008 -0.00747 -0.00404 -0.01151 0.87975 D27 0.97030 -0.00010 -0.01077 -0.00343 -0.01420 0.95610 D28 3.08705 -0.00009 -0.01021 -0.00449 -0.01470 3.07235 D29 -1.15607 0.00009 -0.00764 -0.00451 -0.01215 -1.16822 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.029723 0.001800 NO RMS Displacement 0.010412 0.001200 NO Predicted change in Energy=-7.265391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.924693 -0.346360 -3.696464 2 1 0 -3.445684 -1.148615 -4.224904 3 1 0 -4.264256 -0.566019 -2.701024 4 6 0 -4.089862 0.841645 -4.239002 5 1 0 -3.734860 1.025170 -5.239437 6 6 0 -2.670652 2.872755 -2.383267 7 1 0 -2.070871 2.013346 -2.622850 8 6 0 -2.439968 3.546663 -1.276312 9 1 0 -3.022466 4.407429 -1.002493 10 1 0 -1.657445 3.266908 -0.596743 11 6 0 -4.746621 2.019726 -3.561825 12 1 0 -5.579679 2.359622 -4.171103 13 1 0 -5.138828 1.726416 -2.595217 14 6 0 -3.759338 3.203466 -3.373832 15 1 0 -3.317670 3.444845 -4.337385 16 1 0 -4.307310 4.077199 -3.038319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073457 0.000000 3 H 1.074455 1.825291 0.000000 4 C 1.316429 2.091961 2.092201 0.000000 5 H 2.073137 2.416245 3.042315 1.077302 0.000000 6 C 3.695918 4.490403 3.803381 3.095693 3.564241 7 H 3.187087 3.801933 3.386765 2.839218 3.254518 8 C 4.818421 5.634829 4.719321 4.337834 4.872478 9 H 5.538051 6.436822 5.400207 4.932458 5.467987 10 H 5.272987 5.988171 5.090657 5.006456 5.558386 11 C 2.508398 3.488624 2.767622 1.509230 2.197086 12 H 3.207273 4.106648 3.528576 2.128008 2.515046 13 H 2.642588 3.713276 2.455877 2.141303 3.074861 14 C 3.568291 4.445595 3.862205 2.536920 2.868110 15 H 3.892620 4.596620 4.434042 2.717096 2.615831 16 H 4.488588 5.427662 4.655652 3.457995 3.806245 6 7 8 9 10 6 C 0.000000 7 H 1.075044 0.000000 8 C 1.316327 2.073754 0.000000 9 H 2.094167 3.043472 1.074802 0.000000 10 H 2.091319 2.418149 1.073507 1.824474 0.000000 11 C 2.535015 2.835728 3.588280 3.901796 4.459841 12 H 3.452840 3.850810 4.432457 4.557735 5.383599 13 H 2.729635 3.081470 3.512358 3.768765 4.299656 14 C 1.508584 2.198018 2.501622 2.759666 3.483418 15 H 2.136468 2.557993 3.186047 3.483564 4.096389 16 H 2.135047 3.071443 2.621661 2.429910 3.693189 11 12 13 14 15 11 C 0.000000 12 H 1.086617 0.000000 13 H 1.083599 1.754627 0.000000 14 C 1.552839 2.159017 2.165851 0.000000 15 H 2.162026 2.514368 3.050371 1.087092 0.000000 16 H 2.168005 2.419131 2.532576 1.084551 1.751237 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 -2.272810 -0.971492 0.133139 2 1 0 -3.003301 -1.489580 -0.458705 3 1 0 -2.038147 -1.404234 1.088190 4 6 0 -1.697280 0.135538 -0.286662 5 1 0 -1.957101 0.539165 -1.251109 6 6 0 1.351179 -0.402326 -0.316928 7 1 0 0.771069 -1.174271 -0.789468 8 6 0 2.536761 -0.683555 0.181092 9 1 0 3.142032 0.061533 0.664507 10 1 0 2.953528 -1.671300 0.125562 11 6 0 -0.660196 0.918012 0.481432 12 1 0 -1.011198 1.937953 0.612789 13 1 0 -0.516240 0.486092 1.464747 14 6 0 0.702327 0.958497 -0.262342 15 1 0 0.537201 1.326952 -1.271670 16 1 0 1.362270 1.659643 0.236775 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9987463 1.9327247 1.6606954 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 217.6893752058 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 -0.000466 -0.000421 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692660478 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024274 -0.000040850 0.000008189 2 1 -0.000036360 -0.000014326 -0.000003126 3 1 -0.000030028 -0.000015488 -0.000003435 4 6 0.000208548 0.000124868 -0.000024335 5 1 -0.000054083 -0.000046387 0.000001852 6 6 -0.000100674 0.000151646 0.000017644 7 1 -0.000015417 -0.000007059 -0.000001002 8 6 0.000028449 -0.000058011 0.000019375 9 1 -0.000001962 -0.000006370 0.000010948 10 1 0.000001764 0.000014613 -0.000020457 11 6 -0.000084695 -0.000240641 -0.000044282 12 1 -0.000077016 0.000063751 0.000038773 13 1 -0.000047112 0.000001810 0.000010581 14 6 0.000046602 0.000232685 0.000038432 15 1 0.000028083 -0.000070842 -0.000079574 16 1 0.000109626 -0.000089398 0.000030420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240641 RMS 0.000076457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190753 RMS 0.000045776 Search for a local minimum. Step number 24 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 20 21 22 23 24 DE= -7.57D-06 DEPred=-7.27D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 5.0454D+00 1.3804D-01 Trust test= 1.04D+00 RLast= 4.60D-02 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00207 0.00312 0.00413 0.01713 0.01954 Eigenvalues --- 0.02659 0.02837 0.03095 0.04343 0.04584 Eigenvalues --- 0.05121 0.05332 0.05505 0.09058 0.09149 Eigenvalues --- 0.12365 0.13484 0.15480 0.15840 0.15987 Eigenvalues --- 0.16063 0.16235 0.17032 0.19274 0.20801 Eigenvalues --- 0.21435 0.24374 0.26469 0.29426 0.31841 Eigenvalues --- 0.34757 0.37075 0.37192 0.37220 0.37243 Eigenvalues --- 0.37264 0.37352 0.37437 0.37609 0.39367 Eigenvalues --- 0.54606 0.62933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.80909946D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80500 0.05992 0.06438 0.04824 0.02247 Iteration 1 RMS(Cart)= 0.00147077 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02854 0.00000 -0.00002 0.00002 0.00001 2.02855 R2 2.03043 0.00001 0.00002 -0.00001 0.00001 2.03043 R3 2.48769 0.00006 0.00001 0.00012 0.00013 2.48782 R4 2.03581 -0.00003 -0.00004 0.00000 -0.00003 2.03577 R5 2.85203 0.00005 0.00008 0.00005 0.00012 2.85216 R6 2.03154 0.00000 -0.00001 -0.00002 -0.00004 2.03150 R7 2.48750 -0.00001 -0.00001 0.00004 0.00003 2.48753 R8 2.85081 -0.00007 -0.00011 -0.00014 -0.00025 2.85056 R9 2.03108 0.00000 0.00001 0.00004 0.00005 2.03113 R10 2.02864 -0.00002 -0.00001 -0.00001 -0.00002 2.02861 R11 2.05341 0.00006 0.00000 0.00012 0.00012 2.05353 R12 2.04771 0.00003 0.00001 0.00001 0.00002 2.04773 R13 2.93444 0.00019 0.00035 0.00038 0.00073 2.93517 R14 2.05431 0.00007 -0.00001 0.00012 0.00011 2.05442 R15 2.04950 -0.00012 0.00003 -0.00031 -0.00028 2.04922 A1 2.03120 -0.00001 0.00000 -0.00005 -0.00006 2.03115 A2 2.12651 0.00001 0.00003 0.00005 0.00008 2.12659 A3 2.12547 0.00000 -0.00003 0.00000 -0.00003 2.12544 A4 2.08876 -0.00002 -0.00005 -0.00004 -0.00009 2.08867 A5 2.18232 -0.00002 -0.00003 -0.00005 -0.00008 2.18224 A6 2.01208 0.00004 0.00007 0.00011 0.00018 2.01226 A7 2.09313 -0.00004 0.00004 -0.00018 -0.00013 2.09300 A8 2.01699 -0.00006 0.00006 -0.00039 -0.00032 2.01668 A9 2.17295 0.00011 -0.00013 0.00057 0.00044 2.17339 A10 2.12854 0.00001 -0.00004 0.00002 -0.00002 2.12852 A11 2.12548 -0.00001 0.00001 0.00004 0.00004 2.12553 A12 2.02916 0.00000 0.00003 -0.00006 -0.00003 2.02914 A13 1.90308 0.00006 0.00040 0.00018 0.00059 1.90367 A14 1.92459 0.00002 0.00003 0.00031 0.00035 1.92494 A15 1.95271 -0.00005 -0.00026 -0.00028 -0.00054 1.95217 A16 1.88321 -0.00004 -0.00010 -0.00018 -0.00028 1.88292 A17 1.89322 -0.00003 -0.00001 -0.00024 -0.00025 1.89297 A18 1.90548 0.00004 -0.00006 0.00020 0.00014 1.90562 A19 1.95110 0.00004 -0.00032 -0.00011 -0.00043 1.95067 A20 1.91503 0.00002 0.00036 -0.00004 0.00033 1.91536 A21 1.91569 -0.00008 -0.00015 -0.00025 -0.00040 1.91529 A22 1.89681 -0.00007 0.00002 -0.00028 -0.00026 1.89655 A23 1.90746 0.00005 -0.00009 0.00041 0.00032 1.90778 A24 1.87611 0.00004 0.00020 0.00029 0.00049 1.87660 D1 -0.00387 0.00000 0.00025 0.00019 0.00044 -0.00343 D2 -3.13724 -0.00006 0.00003 -0.00201 -0.00198 -3.13923 D3 3.14015 0.00006 0.00058 0.00144 0.00202 -3.14101 D4 0.00677 0.00000 0.00036 -0.00075 -0.00039 0.00638 D5 -2.14790 0.00003 -0.00224 0.00395 0.00171 -2.14619 D6 -0.08321 0.00003 -0.00210 0.00403 0.00193 -0.08128 D7 2.04111 0.00006 -0.00234 0.00431 0.00197 2.04308 D8 1.00159 -0.00003 -0.00246 0.00184 -0.00061 1.00098 D9 3.06628 -0.00003 -0.00232 0.00192 -0.00040 3.06588 D10 -1.09259 0.00000 -0.00255 0.00220 -0.00035 -1.09294 D11 -3.13623 0.00001 0.00027 0.00006 0.00033 -3.13590 D12 0.00669 0.00002 0.00022 0.00068 0.00090 0.00759 D13 -0.01124 0.00001 -0.00060 0.00048 -0.00013 -0.01136 D14 3.13168 0.00001 -0.00066 0.00111 0.00045 3.13213 D15 1.01514 -0.00002 0.00182 0.00003 0.00186 1.01700 D16 -1.09053 0.00002 0.00176 0.00048 0.00224 -1.08828 D17 3.13472 0.00001 0.00139 0.00030 0.00170 3.13641 D18 -2.11050 -0.00002 0.00267 -0.00037 0.00229 -2.10821 D19 2.06701 0.00003 0.00260 0.00008 0.00268 2.06969 D20 0.00907 0.00001 0.00224 -0.00010 0.00213 0.01120 D21 -1.17917 -0.00002 -0.00033 -0.00167 -0.00200 -1.18117 D22 0.93708 -0.00002 -0.00006 -0.00198 -0.00204 0.93504 D23 2.97970 0.00002 0.00014 -0.00156 -0.00142 2.97827 D24 3.00407 -0.00005 -0.00066 -0.00157 -0.00223 3.00184 D25 -1.16287 -0.00004 -0.00040 -0.00187 -0.00227 -1.16514 D26 0.87975 0.00000 -0.00020 -0.00146 -0.00166 0.87809 D27 0.95610 -0.00001 -0.00050 -0.00132 -0.00182 0.95427 D28 3.07235 0.00000 -0.00023 -0.00163 -0.00186 3.07048 D29 -1.16822 0.00003 -0.00004 -0.00122 -0.00125 -1.16947 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003889 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-7.416435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.924819 -0.346827 -3.697060 2 1 0 -3.447458 -1.149430 -4.226469 3 1 0 -4.264552 -0.566960 -2.701779 4 6 0 -4.089399 0.841682 -4.238843 5 1 0 -3.735905 1.025061 -5.239820 6 6 0 -2.670352 2.873720 -2.383265 7 1 0 -2.069921 2.014770 -2.622775 8 6 0 -2.440860 3.547061 -1.275698 9 1 0 -3.024189 4.407232 -1.001675 10 1 0 -1.658244 3.267776 -0.596062 11 6 0 -4.746111 2.019469 -3.560962 12 1 0 -5.580085 2.359469 -4.169045 13 1 0 -5.137199 1.726326 -2.593837 14 6 0 -3.758471 3.203658 -3.374509 15 1 0 -3.316699 3.443334 -4.338507 16 1 0 -4.305938 4.077855 -3.039871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073461 0.000000 3 H 1.074458 1.825265 0.000000 4 C 1.316499 2.092073 2.092251 0.000000 5 H 2.073132 2.416297 3.042310 1.077285 0.000000 6 C 3.697522 4.492997 3.805417 3.096134 3.565509 7 H 3.189337 3.805470 3.389391 2.840088 3.256371 8 C 4.819491 5.637137 4.720670 4.337855 4.873591 9 H 5.538710 6.438551 5.401059 4.932249 5.468775 10 H 5.274363 5.991064 5.092355 5.006626 5.559761 11 C 2.508466 3.488742 2.767618 1.509296 2.197255 12 H 3.207291 4.106552 3.528099 2.128543 2.515593 13 H 2.642902 3.713581 2.456079 2.141618 3.075163 14 C 3.568985 4.446565 3.863449 2.536832 2.868132 15 H 3.891861 4.595990 4.433932 2.715804 2.614602 16 H 4.489428 5.428583 4.657287 3.457925 3.805821 6 7 8 9 10 6 C 0.000000 7 H 1.075024 0.000000 8 C 1.316343 2.073675 0.000000 9 H 2.094195 3.043430 1.074828 0.000000 10 H 2.091348 2.418071 1.073496 1.824470 0.000000 11 C 2.534855 2.835879 3.587499 3.900817 4.459128 12 H 3.452537 3.851106 4.431317 4.556113 5.382571 13 H 2.728770 3.080946 3.510385 3.766569 4.297708 14 C 1.508452 2.197671 2.501806 2.760091 3.483509 15 H 2.136631 2.557144 3.187263 3.485557 4.097217 16 H 2.134529 3.070840 2.621557 2.430146 3.693063 11 12 13 14 15 11 C 0.000000 12 H 1.086682 0.000000 13 H 1.083612 1.754509 0.000000 14 C 1.553222 2.159217 2.166298 0.000000 15 H 2.162217 2.515233 3.050608 1.087151 0.000000 16 H 2.168466 2.418954 2.533699 1.084400 1.751475 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 -2.273854 -0.970967 0.132679 2 1 0 -3.005883 -1.487298 -0.458806 3 1 0 -2.039680 -1.404408 1.087536 4 6 0 -1.697147 0.135756 -0.286539 5 1 0 -1.957926 0.541075 -1.249997 6 6 0 1.351774 -0.401981 -0.317591 7 1 0 0.772067 -1.173681 -0.790979 8 6 0 2.536819 -0.683680 0.181481 9 1 0 3.141659 0.061037 0.666065 10 1 0 2.953804 -1.671281 0.125257 11 6 0 -0.659649 0.917012 0.482364 12 1 0 -1.010032 1.936965 0.615799 13 1 0 -0.514871 0.483671 1.464947 14 6 0 0.702457 0.958470 -0.262920 15 1 0 0.535774 1.326642 -1.272160 16 1 0 1.362684 1.659619 0.235491 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0011001 1.9318843 1.6604695 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 217.6782856899 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000022 0.000077 Ang= -0.03 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) = -231.692661068 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061790 0.000012143 -0.000040563 2 1 0.000016734 0.000013724 0.000011423 3 1 0.000020613 0.000003861 0.000015537 4 6 -0.000045468 -0.000029490 -0.000020673 5 1 0.000018781 0.000002510 0.000031292 6 6 0.000005136 0.000064908 0.000026413 7 1 0.000028108 -0.000018037 0.000000057 8 6 0.000006097 0.000009658 -0.000043916 9 1 0.000011567 -0.000011418 0.000001119 10 1 -0.000021070 -0.000018807 -0.000001736 11 6 0.000064882 -0.000032452 -0.000053822 12 1 -0.000015232 -0.000011729 -0.000000025 13 1 0.000000294 -0.000009281 0.000003435 14 6 -0.000055238 0.000078376 0.000080948 15 1 0.000012248 -0.000045451 -0.000006985 16 1 0.000014339 -0.000008514 -0.000002503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080948 RMS 0.000031522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066037 RMS 0.000020316 Search for a local minimum. Step number 25 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 20 21 22 23 24 25 DE= -5.90D-07 DEPred=-7.42D-07 R= 7.96D-01 Trust test= 7.96D-01 RLast= 9.13D-03 DXMaxT set to 3.00D+00 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00208 0.00306 0.00349 0.01776 0.01956 Eigenvalues --- 0.02645 0.03029 0.03496 0.04262 0.04604 Eigenvalues --- 0.04989 0.05348 0.05643 0.09051 0.09487 Eigenvalues --- 0.12583 0.13656 0.15345 0.15805 0.15980 Eigenvalues --- 0.16057 0.16274 0.16985 0.19160 0.20790 Eigenvalues --- 0.22000 0.24165 0.26104 0.29778 0.32122 Eigenvalues --- 0.33860 0.37122 0.37167 0.37220 0.37239 Eigenvalues --- 0.37272 0.37366 0.37436 0.37507 0.38726 Eigenvalues --- 0.54652 0.63331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.93882220D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98318 0.16891 -0.06120 -0.05557 -0.03532 Iteration 1 RMS(Cart)= 0.00117979 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 -0.00001 0.00002 -0.00004 -0.00002 2.02853 R2 2.03043 0.00001 -0.00001 0.00003 0.00002 2.03045 R3 2.48782 -0.00004 -0.00004 -0.00001 -0.00005 2.48777 R4 2.03577 -0.00002 0.00002 -0.00007 -0.00005 2.03572 R5 2.85216 -0.00002 -0.00004 -0.00001 -0.00005 2.85210 R6 2.03150 0.00003 -0.00001 0.00009 0.00008 2.03159 R7 2.48753 -0.00005 -0.00001 -0.00009 -0.00010 2.48742 R8 2.85056 0.00000 0.00008 -0.00020 -0.00012 2.85044 R9 2.03113 -0.00002 0.00001 -0.00003 -0.00003 2.03110 R10 2.02861 -0.00001 0.00001 -0.00004 -0.00003 2.02859 R11 2.05353 0.00001 0.00000 0.00004 0.00004 2.05357 R12 2.04773 0.00001 -0.00001 0.00003 0.00002 2.04775 R13 2.93517 0.00005 -0.00006 0.00022 0.00016 2.93533 R14 2.05442 0.00000 -0.00004 0.00008 0.00004 2.05446 R15 2.04922 -0.00001 -0.00003 -0.00005 -0.00008 2.04914 A1 2.03115 0.00000 0.00001 -0.00002 -0.00002 2.03113 A2 2.12659 0.00000 0.00000 0.00000 -0.00001 2.12659 A3 2.12544 0.00000 0.00000 0.00003 0.00003 2.12547 A4 2.08867 0.00000 0.00002 -0.00002 0.00000 2.08867 A5 2.18224 -0.00001 -0.00006 0.00001 -0.00005 2.18219 A6 2.01226 0.00001 0.00004 0.00001 0.00005 2.01231 A7 2.09300 -0.00002 -0.00007 -0.00006 -0.00014 2.09287 A8 2.01668 0.00001 0.00010 -0.00009 0.00001 2.01669 A9 2.17339 0.00001 -0.00003 0.00015 0.00012 2.17351 A10 2.12852 0.00002 -0.00001 0.00012 0.00011 2.12863 A11 2.12553 -0.00002 0.00003 -0.00014 -0.00012 2.12541 A12 2.02914 0.00000 -0.00002 0.00002 0.00001 2.02914 A13 1.90367 -0.00003 -0.00025 0.00023 -0.00002 1.90365 A14 1.92494 -0.00002 0.00007 -0.00017 -0.00009 1.92485 A15 1.95217 0.00007 0.00005 0.00015 0.00021 1.95237 A16 1.88292 0.00001 0.00006 -0.00017 -0.00011 1.88281 A17 1.89297 -0.00001 0.00010 -0.00009 0.00000 1.89297 A18 1.90562 -0.00001 -0.00003 0.00004 0.00000 1.90562 A19 1.95067 0.00006 0.00004 0.00005 0.00009 1.95076 A20 1.91536 -0.00002 -0.00024 -0.00003 -0.00027 1.91508 A21 1.91529 -0.00002 0.00016 0.00002 0.00018 1.91547 A22 1.89655 -0.00004 0.00003 -0.00039 -0.00036 1.89620 A23 1.90778 0.00000 0.00011 0.00007 0.00018 1.90797 A24 1.87660 0.00002 -0.00011 0.00028 0.00017 1.87677 D1 -0.00343 0.00001 -0.00026 0.00058 0.00032 -0.00311 D2 -3.13923 0.00003 0.00004 0.00051 0.00055 -3.13868 D3 -3.14101 -0.00003 -0.00043 -0.00038 -0.00081 3.14136 D4 0.00638 -0.00002 -0.00013 -0.00046 -0.00059 0.00579 D5 -2.14619 0.00001 0.00080 0.00141 0.00221 -2.14398 D6 -0.08128 -0.00001 0.00076 0.00125 0.00201 -0.07928 D7 2.04308 0.00000 0.00080 0.00128 0.00208 2.04516 D8 1.00098 0.00002 0.00109 0.00134 0.00243 1.00341 D9 3.06588 0.00000 0.00105 0.00117 0.00222 3.06811 D10 -1.09294 0.00001 0.00109 0.00121 0.00230 -1.09064 D11 -3.13590 0.00000 0.00015 -0.00009 0.00007 -3.13584 D12 0.00759 -0.00002 -0.00015 -0.00014 -0.00029 0.00730 D13 -0.01136 0.00000 0.00020 -0.00016 0.00004 -0.01132 D14 3.13213 -0.00002 -0.00010 -0.00022 -0.00031 3.13182 D15 1.01700 -0.00002 0.00003 -0.00072 -0.00068 1.01632 D16 -1.08828 0.00001 0.00013 -0.00024 -0.00011 -1.08839 D17 3.13641 0.00001 0.00031 -0.00058 -0.00026 3.13615 D18 -2.10821 -0.00002 -0.00001 -0.00065 -0.00066 -2.10887 D19 2.06969 0.00001 0.00009 -0.00017 -0.00008 2.06961 D20 0.01120 0.00001 0.00027 -0.00051 -0.00024 0.01096 D21 -1.18117 0.00001 -0.00057 0.00031 -0.00026 -1.18143 D22 0.93504 -0.00001 -0.00082 0.00004 -0.00078 0.93426 D23 2.97827 -0.00001 -0.00087 0.00020 -0.00068 2.97760 D24 3.00184 0.00001 -0.00036 -0.00001 -0.00037 3.00147 D25 -1.16514 -0.00001 -0.00061 -0.00028 -0.00089 -1.16603 D26 0.87809 -0.00001 -0.00067 -0.00012 -0.00079 0.87731 D27 0.95427 0.00001 -0.00046 0.00022 -0.00024 0.95404 D28 3.07048 0.00000 -0.00072 -0.00005 -0.00076 3.06972 D29 -1.16947 0.00000 -0.00077 0.00011 -0.00066 -1.17013 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004148 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-1.470682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.926016 -0.347610 -3.697988 2 1 0 -3.448071 -1.149867 -4.227374 3 1 0 -4.266747 -0.568363 -2.703177 4 6 0 -4.089040 0.841524 -4.238803 5 1 0 -3.733905 1.025699 -5.239024 6 6 0 -2.670306 2.874323 -2.383003 7 1 0 -2.069875 2.015226 -2.622185 8 6 0 -2.440493 3.548115 -1.275843 9 1 0 -3.023680 4.408396 -1.001917 10 1 0 -1.657852 3.268851 -0.596251 11 6 0 -4.745825 2.019041 -3.560588 12 1 0 -5.580165 2.358820 -4.168332 13 1 0 -5.136580 1.725565 -2.593417 14 6 0 -3.758603 3.203693 -3.374144 15 1 0 -3.316763 3.442933 -4.338244 16 1 0 -4.306283 4.077850 -3.039889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074467 1.825254 0.000000 4 C 1.316472 2.092035 2.092250 0.000000 5 H 2.073084 2.416242 3.042282 1.077257 0.000000 6 C 3.699574 4.494522 3.808310 3.096622 3.564478 7 H 3.191490 3.807082 3.392307 2.840432 3.255151 8 C 4.821851 5.638953 4.724181 4.338487 4.872607 9 H 5.540994 6.440340 5.404409 4.933052 5.468102 10 H 5.276754 5.992913 5.096046 5.007072 5.558513 11 C 2.508387 3.488660 2.767550 1.509268 2.197238 12 H 3.206586 4.106116 3.527059 2.128522 2.516399 13 H 2.642650 3.713352 2.455761 2.141533 3.075149 14 C 3.569966 4.447237 3.864818 2.537058 2.867410 15 H 3.892215 4.596015 4.434683 2.715443 2.613127 16 H 4.490255 5.429150 4.658566 3.458091 3.805184 6 7 8 9 10 6 C 0.000000 7 H 1.075069 0.000000 8 C 1.316288 2.073582 0.000000 9 H 2.094195 3.043399 1.074814 0.000000 10 H 2.091220 2.417798 1.073481 1.824449 0.000000 11 C 2.534954 2.835723 3.587852 3.901487 4.459249 12 H 3.452596 3.851073 4.431530 4.556596 5.382607 13 H 2.728814 3.080489 3.510922 3.767599 4.297901 14 C 1.508389 2.197658 2.501781 2.760233 3.483403 15 H 2.136397 2.556938 3.187037 3.485555 4.096926 16 H 2.134572 3.070898 2.621764 2.430569 3.693242 11 12 13 14 15 11 C 0.000000 12 H 1.086704 0.000000 13 H 1.083622 1.754462 0.000000 14 C 1.553309 2.159313 2.166383 0.000000 15 H 2.162045 2.515385 3.050493 1.087174 0.000000 16 H 2.168644 2.418930 2.534161 1.084356 1.751568 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 -2.275547 -0.969939 0.132857 2 1 0 -3.007087 -1.486415 -0.459088 3 1 0 -2.042646 -1.402793 1.088301 4 6 0 -1.697077 0.135582 -0.287015 5 1 0 -1.956074 0.539892 -1.251348 6 6 0 1.352363 -0.402066 -0.317288 7 1 0 0.772666 -1.174020 -0.790376 8 6 0 2.537547 -0.683564 0.181423 9 1 0 3.142516 0.061179 0.665775 10 1 0 2.954394 -1.671217 0.125377 11 6 0 -0.659627 0.916527 0.482212 12 1 0 -1.009999 1.936468 0.615945 13 1 0 -0.515164 0.482907 1.464729 14 6 0 0.702793 0.958196 -0.262667 15 1 0 0.535935 1.325957 -1.272051 16 1 0 1.362748 1.659631 0.235607 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063052 1.9305389 1.6597824 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 217.6674917681 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000050 0.000073 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) = -231.692661213 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024360 0.000007373 0.000014520 2 1 -0.000011882 -0.000003315 -0.000005054 3 1 -0.000007955 -0.000003145 -0.000003427 4 6 -0.000015432 0.000007848 -0.000002703 5 1 0.000001310 0.000001123 0.000001584 6 6 0.000008876 -0.000010975 0.000001572 7 1 0.000005697 -0.000001796 -0.000004361 8 6 0.000005625 0.000020361 0.000025255 9 1 0.000005161 -0.000002197 -0.000003203 10 1 -0.000002065 -0.000002918 0.000003511 11 6 0.000022466 0.000009598 -0.000006179 12 1 0.000001933 -0.000003293 -0.000002197 13 1 -0.000003199 -0.000006382 0.000001076 14 6 -0.000028889 -0.000009146 -0.000026618 15 1 -0.000006159 -0.000005654 0.000000464 16 1 0.000000153 0.000002516 0.000005760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028889 RMS 0.000010492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031233 RMS 0.000007261 Search for a local minimum. Step number 26 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 20 21 22 23 24 25 26 DE= -1.45D-07 DEPred=-1.47D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 6.03D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00277 0.00350 0.01791 0.01976 Eigenvalues --- 0.02664 0.03129 0.03940 0.04282 0.04569 Eigenvalues --- 0.05041 0.05346 0.05634 0.09100 0.09520 Eigenvalues --- 0.12623 0.13616 0.15423 0.15766 0.15986 Eigenvalues --- 0.16059 0.16247 0.17083 0.19211 0.20862 Eigenvalues --- 0.21568 0.24409 0.26556 0.29881 0.31947 Eigenvalues --- 0.33148 0.36992 0.37188 0.37219 0.37242 Eigenvalues --- 0.37259 0.37358 0.37433 0.37494 0.38668 Eigenvalues --- 0.54881 0.64488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.15401339D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97666 0.03479 -0.01484 0.00736 -0.00397 Iteration 1 RMS(Cart)= 0.00043511 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85210 -0.00001 0.00001 -0.00005 -0.00005 2.85205 R6 2.03159 0.00001 0.00000 0.00003 0.00002 2.03161 R7 2.48742 0.00003 0.00000 0.00004 0.00004 2.48746 R8 2.85044 0.00003 0.00000 0.00012 0.00012 2.85056 R9 2.03110 -0.00001 0.00000 -0.00001 -0.00001 2.03109 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.05357 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R13 2.93533 -0.00001 0.00000 -0.00009 -0.00009 2.93523 R14 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R15 2.04914 0.00000 0.00000 0.00004 0.00004 2.04917 A1 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113 A2 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A3 2.12547 0.00000 0.00000 0.00001 0.00001 2.12548 A4 2.08867 0.00000 0.00000 0.00001 0.00001 2.08868 A5 2.18219 0.00000 0.00000 -0.00002 -0.00001 2.18218 A6 2.01231 0.00000 0.00000 0.00000 0.00000 2.01231 A7 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09286 A8 2.01669 0.00000 0.00000 -0.00002 -0.00002 2.01667 A9 2.17351 0.00000 -0.00001 0.00004 0.00003 2.17354 A10 2.12863 0.00000 0.00000 0.00001 0.00001 2.12864 A11 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A12 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 A13 1.90365 -0.00001 0.00000 -0.00007 -0.00007 1.90358 A14 1.92485 -0.00001 0.00000 -0.00005 -0.00004 1.92480 A15 1.95237 0.00001 0.00001 0.00004 0.00005 1.95242 A16 1.88281 0.00000 -0.00001 -0.00001 -0.00002 1.88279 A17 1.89297 0.00000 -0.00002 0.00003 0.00001 1.89298 A18 1.90562 0.00000 0.00002 0.00005 0.00007 1.90569 A19 1.95076 0.00001 0.00002 0.00003 0.00005 1.95082 A20 1.91508 0.00000 0.00000 -0.00003 -0.00002 1.91506 A21 1.91547 -0.00001 0.00000 -0.00004 -0.00004 1.91543 A22 1.89620 -0.00001 0.00000 -0.00005 -0.00005 1.89615 A23 1.90797 0.00000 -0.00001 0.00005 0.00004 1.90801 A24 1.87677 0.00000 -0.00002 0.00004 0.00002 1.87679 D1 -0.00311 -0.00001 0.00000 -0.00037 -0.00037 -0.00348 D2 -3.13868 -0.00001 -0.00006 -0.00031 -0.00038 -3.13905 D3 3.14136 0.00001 0.00005 0.00014 0.00020 3.14156 D4 0.00579 0.00001 -0.00001 0.00020 0.00020 0.00599 D5 -2.14398 0.00000 0.00008 0.00052 0.00060 -2.14338 D6 -0.07928 0.00000 0.00007 0.00044 0.00051 -0.07877 D7 2.04516 0.00000 0.00010 0.00050 0.00060 2.04576 D8 1.00341 0.00000 0.00002 0.00058 0.00060 1.00400 D9 3.06811 0.00000 0.00001 0.00050 0.00051 3.06861 D10 -1.09064 0.00000 0.00004 0.00056 0.00060 -1.09004 D11 -3.13584 0.00000 0.00003 -0.00015 -0.00012 -3.13595 D12 0.00730 0.00000 -0.00002 -0.00015 -0.00017 0.00713 D13 -0.01132 0.00000 0.00006 -0.00009 -0.00003 -0.01135 D14 3.13182 0.00000 0.00001 -0.00010 -0.00009 3.13173 D15 1.01632 0.00000 0.00019 -0.00044 -0.00026 1.01606 D16 -1.08839 0.00000 0.00016 -0.00038 -0.00022 -1.08861 D17 3.13615 0.00000 0.00019 -0.00039 -0.00020 3.13595 D18 -2.10887 0.00000 0.00016 -0.00050 -0.00034 -2.10921 D19 2.06961 0.00000 0.00014 -0.00044 -0.00030 2.06931 D20 0.01096 0.00000 0.00016 -0.00044 -0.00028 0.01068 D21 -1.18143 0.00000 0.00010 -0.00011 -0.00002 -1.18145 D22 0.93426 0.00000 0.00012 -0.00016 -0.00004 0.93422 D23 2.97760 0.00000 0.00009 -0.00012 -0.00003 2.97757 D24 3.00147 0.00000 0.00011 -0.00007 0.00003 3.00150 D25 -1.16603 0.00000 0.00013 -0.00012 0.00001 -1.16602 D26 0.87731 0.00000 0.00010 -0.00008 0.00002 0.87733 D27 0.95404 0.00000 0.00012 -0.00011 0.00001 0.95404 D28 3.06972 0.00000 0.00014 -0.00016 -0.00002 3.06971 D29 -1.17013 0.00000 0.00011 -0.00011 0.00000 -1.17013 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001590 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.476949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0751 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3163 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5084 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0748 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0836 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5533 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0872 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7802 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6721 -DE/DX = 0.0 ! ! A5 A(1,4,11) 125.0305 -DE/DX = 0.0 ! ! A6 A(5,4,11) 115.2967 -DE/DX = 0.0 ! ! A7 A(7,6,8) 119.9126 -DE/DX = 0.0 ! ! A8 A(7,6,14) 115.5477 -DE/DX = 0.0 ! ! A9 A(8,6,14) 124.5331 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9616 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.777 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2613 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.0711 -DE/DX = 0.0 ! ! A14 A(4,11,13) 110.2856 -DE/DX = 0.0 ! ! A15 A(4,11,14) 111.8628 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.8771 -DE/DX = 0.0 ! ! A17 A(12,11,14) 108.4593 -DE/DX = 0.0 ! ! A18 A(13,11,14) 109.184 -DE/DX = 0.0 ! ! A19 A(6,14,11) 111.7705 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.7263 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.7484 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.644 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.3184 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.5312 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1781 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -179.8329 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9867 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) 0.332 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) -122.8408 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) -4.5423 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) 117.1792 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) 57.4909 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) 175.7895 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) -62.489 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.6701 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.4184 -DE/DX = 0.0 ! ! D13 D(14,6,8,9) -0.6485 -DE/DX = 0.0 ! ! D14 D(14,6,8,10) 179.44 -DE/DX = 0.0 ! ! D15 D(7,6,14,11) 58.2307 -DE/DX = 0.0 ! ! D16 D(7,6,14,15) -62.3602 -DE/DX = 0.0 ! ! D17 D(7,6,14,16) 179.688 -DE/DX = 0.0 ! ! D18 D(8,6,14,11) -120.8293 -DE/DX = 0.0 ! ! D19 D(8,6,14,15) 118.5798 -DE/DX = 0.0 ! ! D20 D(8,6,14,16) 0.628 -DE/DX = 0.0 ! ! D21 D(4,11,14,6) -67.6908 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 53.5291 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) 170.6037 -DE/DX = 0.0 ! ! D24 D(12,11,14,6) 171.9715 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -66.8086 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 50.266 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) 54.6622 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) 175.8821 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -67.0433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.926016 -0.347610 -3.697988 2 1 0 -3.448071 -1.149867 -4.227374 3 1 0 -4.266747 -0.568363 -2.703177 4 6 0 -4.089040 0.841524 -4.238803 5 1 0 -3.733905 1.025699 -5.239024 6 6 0 -2.670306 2.874323 -2.383003 7 1 0 -2.069875 2.015226 -2.622185 8 6 0 -2.440493 3.548115 -1.275843 9 1 0 -3.023680 4.408396 -1.001917 10 1 0 -1.657852 3.268851 -0.596251 11 6 0 -4.745825 2.019041 -3.560588 12 1 0 -5.580165 2.358820 -4.168332 13 1 0 -5.136580 1.725565 -2.593417 14 6 0 -3.758603 3.203693 -3.374144 15 1 0 -3.316763 3.442933 -4.338244 16 1 0 -4.306283 4.077850 -3.039889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074467 1.825254 0.000000 4 C 1.316472 2.092035 2.092250 0.000000 5 H 2.073084 2.416242 3.042282 1.077257 0.000000 6 C 3.699574 4.494522 3.808310 3.096622 3.564478 7 H 3.191490 3.807082 3.392307 2.840432 3.255151 8 C 4.821851 5.638953 4.724181 4.338487 4.872607 9 H 5.540994 6.440340 5.404409 4.933052 5.468102 10 H 5.276754 5.992913 5.096046 5.007072 5.558513 11 C 2.508387 3.488660 2.767550 1.509268 2.197238 12 H 3.206586 4.106116 3.527059 2.128522 2.516399 13 H 2.642650 3.713352 2.455761 2.141533 3.075149 14 C 3.569966 4.447237 3.864818 2.537058 2.867410 15 H 3.892215 4.596015 4.434683 2.715443 2.613127 16 H 4.490255 5.429150 4.658566 3.458091 3.805184 6 7 8 9 10 6 C 0.000000 7 H 1.075069 0.000000 8 C 1.316288 2.073582 0.000000 9 H 2.094195 3.043399 1.074814 0.000000 10 H 2.091220 2.417798 1.073481 1.824449 0.000000 11 C 2.534954 2.835723 3.587852 3.901487 4.459249 12 H 3.452596 3.851073 4.431530 4.556596 5.382607 13 H 2.728814 3.080489 3.510922 3.767599 4.297901 14 C 1.508389 2.197658 2.501781 2.760233 3.483403 15 H 2.136397 2.556938 3.187037 3.485555 4.096926 16 H 2.134572 3.070898 2.621764 2.430569 3.693242 11 12 13 14 15 11 C 0.000000 12 H 1.086704 0.000000 13 H 1.083622 1.754462 0.000000 14 C 1.553309 2.159313 2.166383 0.000000 15 H 2.162045 2.515385 3.050493 1.087174 0.000000 16 H 2.168644 2.418930 2.534161 1.084356 1.751568 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 -2.275547 -0.969939 0.132857 2 1 0 -3.007087 -1.486415 -0.459088 3 1 0 -2.042646 -1.402793 1.088301 4 6 0 -1.697077 0.135582 -0.287015 5 1 0 -1.956074 0.539892 -1.251348 6 6 0 1.352363 -0.402066 -0.317288 7 1 0 0.772666 -1.174020 -0.790376 8 6 0 2.537547 -0.683564 0.181423 9 1 0 3.142516 0.061179 0.665775 10 1 0 2.954394 -1.671217 0.125377 11 6 0 -0.659627 0.916527 0.482212 12 1 0 -1.009999 1.936468 0.615945 13 1 0 -0.515164 0.482907 1.464729 14 6 0 0.702793 0.958196 -0.262667 15 1 0 0.535935 1.325957 -1.272051 16 1 0 1.362748 1.659631 0.235607 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063052 1.9305389 1.6597824 ********************************************************************** 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 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08680 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40008 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53736 1.59660 1.63880 1.66023 Alpha virt. eigenvalues -- 1.73925 1.77062 2.01319 2.08160 2.33010 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195660 0.395994 0.399407 0.541968 -0.041060 0.000109 2 H 0.395994 0.466343 -0.021369 -0.051577 -0.002096 0.000002 3 H 0.399407 -0.021369 0.464951 -0.054378 0.002299 0.000067 4 C 0.541968 -0.051577 -0.054378 5.288882 0.397757 -0.000169 5 H -0.041060 -0.002096 0.002299 0.397757 0.460405 0.000154 6 C 0.000109 0.000002 0.000067 -0.000169 0.000154 5.290756 7 H 0.001675 0.000035 0.000050 0.004260 0.000078 0.394989 8 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.544561 9 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.054822 10 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.051776 11 C -0.078898 0.002579 -0.001786 0.270174 -0.040628 -0.090482 12 H 0.001062 -0.000063 0.000055 -0.048680 -0.000656 0.004085 13 H 0.001849 0.000054 0.002247 -0.048848 0.002209 -0.000314 14 C 0.000613 -0.000071 0.000001 -0.091481 0.000038 0.265645 15 H 0.000181 0.000000 0.000006 -0.001454 0.001977 -0.048376 16 H -0.000048 0.000001 0.000000 0.003525 -0.000037 -0.050608 7 8 9 10 11 12 1 C 0.001675 0.000054 0.000000 0.000000 -0.078898 0.001062 2 H 0.000035 0.000000 0.000000 0.000000 0.002579 -0.000063 3 H 0.000050 0.000004 0.000000 0.000000 -0.001786 0.000055 4 C 0.004260 0.000198 -0.000001 0.000001 0.270174 -0.048680 5 H 0.000078 0.000000 0.000000 0.000000 -0.040628 -0.000656 6 C 0.394989 0.544561 -0.054822 -0.051776 -0.090482 0.004085 7 H 0.441867 -0.038969 0.002189 -0.001941 -0.001726 0.000020 8 C -0.038969 5.195737 0.399799 0.396781 0.000539 -0.000026 9 H 0.002189 0.399799 0.472549 -0.021972 0.000013 -0.000001 10 H -0.001941 0.396781 -0.021972 0.467846 -0.000070 0.000001 11 C -0.001726 0.000539 0.000013 -0.000070 5.455912 0.386849 12 H 0.000020 -0.000026 -0.000001 0.000001 0.386849 0.503814 13 H 0.000339 0.000864 0.000046 -0.000011 0.388727 -0.021920 14 C -0.039532 -0.080375 -0.001840 0.002671 0.248877 -0.044829 15 H -0.000049 0.000666 0.000083 -0.000066 -0.048704 -0.000457 16 H 0.002173 0.001973 0.002396 0.000058 -0.037507 -0.002191 13 14 15 16 1 C 0.001849 0.000613 0.000181 -0.000048 2 H 0.000054 -0.000071 0.000000 0.000001 3 H 0.002247 0.000001 0.000006 0.000000 4 C -0.048848 -0.091481 -0.001454 0.003525 5 H 0.002209 0.000038 0.001977 -0.000037 6 C -0.000314 0.265645 -0.048376 -0.050608 7 H 0.000339 -0.039532 -0.000049 0.002173 8 C 0.000864 -0.080375 0.000666 0.001973 9 H 0.000046 -0.001840 0.000083 0.002396 10 H -0.000011 0.002671 -0.000066 0.000058 11 C 0.388727 0.248877 -0.048704 -0.037507 12 H -0.021920 -0.044829 -0.000457 -0.002191 13 H 0.489416 -0.041350 0.003157 -0.000744 14 C -0.041350 5.462637 0.383746 0.393965 15 H 0.003157 0.383746 0.514255 -0.023286 16 H -0.000744 0.393965 -0.023286 0.491670 Mulliken charges: 1 1 C -0.418566 2 H 0.210168 3 H 0.208448 4 C -0.210177 5 H 0.219560 6 C -0.203823 7 H 0.234542 8 C -0.421807 9 H 0.201561 10 H 0.208477 11 C -0.453868 12 H 0.222936 13 H 0.224280 14 C -0.458715 15 H 0.218321 16 H 0.218663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000050 4 C 0.009383 6 C 0.030720 8 C -0.011768 11 C -0.006652 14 C -0.021732 Electronic spatial extent (au): = 771.9635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.2967 Z= -0.0518 Tot= 0.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0511 YY= -37.4362 ZZ= -39.2193 XY= 0.8894 XZ= 2.1027 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1489 YY= 1.4660 ZZ= -0.3171 XY= 0.8894 XZ= 2.1027 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7532 YYY= -0.4759 ZZZ= -0.0856 XYY= 0.1279 XXY= -4.9225 XXZ= 1.0486 XZZ= -4.0025 YZZ= 0.8153 YYZ= 0.1326 XYZ= 1.8087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7258 YYYY= -212.9255 ZZZZ= -90.0114 XXXY= 11.2052 XXXZ= 30.3008 YYYX= -2.8006 YYYZ= 1.4227 ZZZX= 2.5827 ZZZY= -2.9692 XXYY= -148.5098 XXZZ= -145.8516 YYZZ= -50.9655 XXYZ= 1.3019 YYXZ= -0.0201 ZZXY= 3.3509 N-N= 2.176674917681D+02 E-N=-9.735518491739D+02 KE= 2.312811059736D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|KL1111|17-Mar-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche 3 ||0,1|C,-3.9260163805,-0.347610389,-3.6979879855|H,-3.4480714141,-1.14 98671382,-4.2273737988|H,-4.2667471398,-0.5683634018,-2.703176533|C,-4 .0890395824,0.8415240052,-4.2388026433|H,-3.7339054011,1.0256994596,-5 .2390238077|C,-2.670306061,2.8743227118,-2.3830029226|H,-2.0698747253, 2.0152262305,-2.6221850282|C,-2.4404932932,3.5481154181,-1.2758431886| H,-3.0236795392,4.4083963961,-1.0019167748|H,-1.6578519422,3.268850830 5,-0.59625057|C,-4.7458252091,2.019040851,-3.5605877365|H,-5.580165145 6,2.3588195721,-4.1683317206|H,-5.1365796521,1.7255650756,-2.593417050 6|C,-3.7586032128,3.2036930428,-3.3741442922|H,-3.3167627674,3.4429333 048,-4.3382436131|H,-4.3062826242,4.0778495608,-3.0398894346||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=5.665e-009|RMSF=1.049e -005|Dipole=-0.0777832,0.0266391,-0.1056898|Quadrupole=-1.0023331,0.21 3184,0.7891491,-1.7271582,-0.2446313,-0.0556668|PG=C01 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 17:18:06 2015.