Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12037 0.628 -0.29069 H -2.61283 0.93614 -1.18083 H -4.17762 0.68879 -0.44374 C -2.7167 1.54929 0.87545 H -2.98593 2.55832 0.6425 H -3.22424 1.24116 1.76559 C -2.73288 -0.82425 0.04459 H -3.42812 -1.45994 0.55197 C -1.19505 1.46181 1.09573 H -0.67238 0.55683 0.8661 C -1.51133 -1.29709 -0.30298 H -0.81609 -0.6614 -0.81035 H -1.2421 -2.30613 -0.07002 C -0.51797 2.53103 1.5804 H 0.53928 2.47024 1.73345 H -1.04063 3.43601 1.81003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0001 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0001 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -179.9998 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -180.0 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 -3.120373 0.628005 -0.290687 2 1 0 -2.612831 0.936139 -1.180830 3 1 0 -4.177625 0.688787 -0.443738 4 6 0 -2.716698 1.549291 0.875450 5 1 0 -2.985931 2.558323 0.642495 6 1 0 -3.224239 1.241157 1.765593 7 6 0 -2.732877 -0.824247 0.044594 8 1 0 -3.428117 -1.459941 0.551974 9 6 0 -1.195046 1.461810 1.095729 10 1 0 -0.672382 0.556827 0.866104 11 6 0 -1.511330 -1.297094 -0.302976 12 1 0 -0.816090 -0.661400 -0.810354 13 1 0 -1.242097 -2.306126 -0.070022 14 6 0 -0.517968 2.531026 1.580404 15 1 0 0.539284 2.470245 1.733452 16 1 0 -1.040632 3.436009 1.810030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 3.067328 2.483995 3.109057 4.043534 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 2.708485 2.845902 3.744306 2.272510 3.067328 11 C 2.509019 2.640315 3.327561 3.308098 4.234691 12 H 2.691159 2.432625 3.641062 3.367700 4.145552 13 H 3.490808 3.691218 4.210284 4.234691 5.216465 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.569910 4.558766 5.492083 3.490808 3.691218 16 H 4.077159 4.203142 4.739981 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.968226 1.070000 0.000000 9 C 2.148263 2.948875 3.717379 0.000000 10 H 2.790944 2.613022 3.429302 1.070000 0.000000 11 C 3.695370 1.355200 2.105120 3.109335 2.346829 12 H 4.006796 2.105120 3.052261 2.878329 2.077315 13 H 4.458878 2.105120 2.425200 3.944431 3.065519 14 C 3.003658 4.303765 5.045241 1.355200 2.105120 15 H 3.959268 4.940947 5.708110 2.105120 2.425200 16 H 3.096368 4.912254 5.590449 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.380456 3.999523 5.162007 0.000000 15 H 4.748147 4.256193 5.407361 1.070000 0.000000 16 H 5.204673 4.868839 6.045437 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801395 1.068275 0.417792 2 1 0 0.740313 0.799872 1.451779 3 1 0 1.196146 2.058838 0.329154 4 6 0 -0.604119 1.017752 -0.209565 5 1 0 -1.247009 1.704808 0.299893 6 1 0 -0.543037 1.286156 -1.243552 7 6 0 1.726676 0.079429 -0.315446 8 1 0 2.289863 0.403569 -1.165537 9 6 0 -1.172265 -0.407918 -0.081993 10 1 0 -0.510798 -1.248949 -0.076689 11 6 0 1.827623 -1.201293 0.115979 12 1 0 1.264435 -1.525434 0.966068 13 1 0 2.470514 -1.888348 -0.393478 14 6 0 -2.510009 -0.597307 0.023553 15 1 0 -2.904760 -1.587869 0.112194 16 1 0 -3.171476 0.243725 0.018248 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169760 2.2334484 1.7705371 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 219.9050739668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723204. 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) = -231.676752094 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452833 0.392583 0.389766 0.238590 -0.039045 -0.045897 2 H 0.392583 0.481330 -0.021227 -0.044586 -0.001289 0.003191 3 H 0.389766 -0.021227 0.491406 -0.042348 -0.001685 -0.001221 4 C 0.238590 -0.044586 -0.042348 5.454204 0.391913 0.383575 5 H -0.039045 -0.001289 -0.001685 0.391913 0.484523 -0.021920 6 H -0.045897 0.003191 -0.001221 0.383575 -0.021920 0.498790 7 C 0.282186 -0.045882 -0.041960 -0.098249 0.004044 -0.001067 8 H -0.029946 0.001593 -0.001477 0.001051 -0.000031 0.000496 9 C -0.086644 -0.000737 0.003946 0.278474 -0.045841 -0.047190 10 H -0.002845 0.000623 0.000022 -0.031979 0.001719 0.001069 11 C -0.090268 -0.000395 0.002704 0.001246 -0.000082 0.000365 12 H -0.001637 0.001537 0.000026 0.000337 -0.000012 0.000022 13 H 0.002470 0.000054 -0.000055 -0.000066 0.000001 0.000001 14 C 0.002572 0.000224 -0.000046 -0.084854 0.000227 -0.001183 15 H -0.000077 -0.000003 0.000001 0.002626 0.000056 -0.000061 16 H 0.000010 0.000006 -0.000001 -0.001427 0.001543 0.000259 7 8 9 10 11 12 1 C 0.282186 -0.029946 -0.086644 -0.002845 -0.090268 -0.001637 2 H -0.045882 0.001593 -0.000737 0.000623 -0.000395 0.001537 3 H -0.041960 -0.001477 0.003946 0.000022 0.002704 0.000026 4 C -0.098249 0.001051 0.278474 -0.031979 0.001246 0.000337 5 H 0.004044 -0.000031 -0.045841 0.001719 -0.000082 -0.000012 6 H -0.001067 0.000496 -0.047190 0.001069 0.000365 0.000022 7 C 5.314398 0.400334 -0.010218 0.001800 0.520198 -0.054743 8 H 0.400334 0.440352 0.000035 0.000092 -0.039669 0.001916 9 C -0.010218 0.000035 5.327861 0.391795 -0.008251 -0.000752 10 H 0.001800 0.000092 0.391795 0.421471 -0.000667 -0.001373 11 C 0.520198 -0.039669 -0.008251 -0.000667 5.248869 0.402259 12 H -0.054743 0.001916 -0.000752 -0.001373 0.402259 0.461584 13 H -0.049547 -0.001310 0.000148 0.000296 0.394429 -0.018301 14 C 0.000353 -0.000001 0.533945 -0.037175 0.000239 0.000071 15 H 0.000003 0.000000 -0.051971 -0.000871 0.000009 0.000000 16 H -0.000008 0.000000 -0.054636 0.001835 -0.000004 -0.000001 13 14 15 16 1 C 0.002470 0.002572 -0.000077 0.000010 2 H 0.000054 0.000224 -0.000003 0.000006 3 H -0.000055 -0.000046 0.000001 -0.000001 4 C -0.000066 -0.084854 0.002626 -0.001427 5 H 0.000001 0.000227 0.000056 0.001543 6 H 0.000001 -0.001183 -0.000061 0.000259 7 C -0.049547 0.000353 0.000003 -0.000008 8 H -0.001310 -0.000001 0.000000 0.000000 9 C 0.000148 0.533945 -0.051971 -0.054636 10 H 0.000296 -0.037175 -0.000871 0.001835 11 C 0.394429 0.000239 0.000009 -0.000004 12 H -0.018301 0.000071 0.000000 -0.000001 13 H 0.458660 -0.000001 0.000000 0.000000 14 C -0.000001 5.218814 0.395432 0.400058 15 H 0.000000 0.395432 0.467298 -0.019343 16 H 0.000000 0.400058 -0.019343 0.469008 Mulliken charges: 1 1 C -0.464651 2 H 0.232980 3 H 0.222150 4 C -0.448507 5 H 0.225879 6 H 0.230769 7 C -0.221642 8 H 0.226565 9 C -0.229963 10 H 0.254186 11 C -0.430981 12 H 0.209068 13 H 0.213220 14 C -0.428676 15 H 0.206900 16 H 0.202700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009521 4 C 0.008142 7 C 0.004923 9 C 0.024224 11 C -0.008693 14 C -0.019075 Electronic spatial extent (au): = 724.0782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5895 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3991 YYYX= 0.1446 YYYZ= -0.5040 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0638 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050739668D+02 E-N=-9.779556070346D+02 KE= 2.311595871388D+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 0.000219783 -0.022281640 0.016437658 2 1 0.003026634 0.002418829 -0.007977442 3 1 -0.009998831 0.001500746 -0.004244380 4 6 0.025802603 -0.015088210 -0.007595555 5 1 -0.002339100 0.009549008 0.000806472 6 1 -0.006003362 -0.002536952 0.008830874 7 6 0.044591366 -0.000835959 -0.027794493 8 1 -0.003471159 0.001386914 0.002455879 9 6 0.011441382 0.057595915 0.022552512 10 1 -0.004509840 0.002372058 0.003848237 11 6 -0.051512392 0.007441893 0.013638968 12 1 0.003098458 -0.004731109 -0.004120018 13 1 0.005583518 -0.001124617 -0.000973615 14 6 -0.021653366 -0.044871074 -0.020099357 15 1 0.002153005 0.004717210 0.002321331 16 1 0.003571300 0.004486989 0.001912929 ------------------------------------------------------------------- Cartesian Forces: Max 0.057595915 RMS 0.017586734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041772596 RMS 0.011908200 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59501618D-02 EMin= 2.36824107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347174 RMS(Int)= 0.01409454 Iteration 2 RMS(Cart)= 0.02373167 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R2 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R3 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R4 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R5 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R6 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R7 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R8 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R9 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R10 2.02201 -0.00504 0.00000 -0.01161 -0.01161 2.01040 R11 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R12 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R13 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R14 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R15 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 A1 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A2 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A3 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A4 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A5 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A6 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A7 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A8 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A9 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A10 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A11 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A12 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A13 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A14 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A15 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A16 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A17 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A18 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A19 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A20 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A21 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A22 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A23 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A24 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 D1 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D2 3.14159 -0.00757 0.00000 -0.04995 -0.05099 3.09061 D3 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D4 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D5 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D6 3.14159 0.00540 0.00000 0.07064 0.07036 -3.07123 D7 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D8 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D9 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D10 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D11 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D12 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D13 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D14 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D15 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D16 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D17 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D18 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D19 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D20 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D21 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D22 0.00000 -0.00209 0.00000 -0.02529 -0.02502 -0.02502 D23 -3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D24 -3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D25 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D26 -3.14159 -0.00076 0.00000 -0.01377 -0.01383 3.12777 D27 0.00000 -0.00070 0.00000 -0.01280 -0.01286 -0.01285 D28 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D29 -3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.858792 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988458 0.563913 -0.255386 2 1 0 -2.518768 0.868027 -1.179951 3 1 0 -4.059883 0.674028 -0.367633 4 6 0 -2.575414 1.536619 0.910132 5 1 0 -2.911965 2.528091 0.639310 6 1 0 -3.104049 1.232680 1.805550 7 6 0 -2.726304 -0.927023 -0.029735 8 1 0 -3.463602 -1.464390 0.535347 9 6 0 -1.092847 1.675916 1.245541 10 1 0 -0.467044 0.823315 1.130512 11 6 0 -1.701167 -1.595344 -0.522912 12 1 0 -0.978495 -1.115853 -1.152002 13 1 0 -1.586708 -2.645316 -0.335158 14 6 0 -0.572398 2.803449 1.690090 15 1 0 0.470713 2.871883 1.930645 16 1 0 -1.178561 3.678818 1.822869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080701 0.000000 3 H 1.082901 1.752863 0.000000 4 C 1.573274 2.195146 2.140186 0.000000 5 H 2.159705 2.494018 2.401916 1.081493 0.000000 6 H 2.169808 3.064105 2.438942 1.083332 1.753596 7 C 1.530534 2.142025 2.110917 2.641145 3.524188 8 H 2.228236 3.045509 2.396613 3.152046 4.031751 9 C 2.661330 2.927276 3.522700 1.526404 2.098311 10 H 2.888863 3.090276 3.895538 2.236648 3.020790 11 C 2.528059 2.677381 3.276843 3.553465 4.451910 12 H 2.768662 2.511773 3.648816 3.719967 4.497269 13 H 3.502916 3.731754 4.139528 4.474021 5.428631 14 C 3.825931 3.971316 4.575064 2.495049 2.579444 15 H 4.698012 4.756915 5.535246 3.478975 3.637066 16 H 4.159027 4.325926 4.704156 2.715384 2.393674 6 7 8 9 10 6 H 0.000000 7 C 2.859244 0.000000 8 H 3.002812 1.073168 0.000000 9 C 2.134246 3.327132 3.998297 0.000000 10 H 2.752644 3.084495 3.816697 1.063856 0.000000 11 C 3.922695 1.319387 2.059912 3.768106 3.179117 12 H 4.333671 2.085660 3.023968 3.681747 3.038392 13 H 4.682287 2.084345 2.382246 4.627694 3.928516 14 C 2.981594 4.638268 5.282702 1.319023 2.060378 15 H 3.934661 5.338136 6.019049 2.084328 2.390864 16 H 3.113101 5.200137 5.773363 2.086210 3.023163 11 12 13 14 15 11 C 0.000000 12 H 1.071411 0.000000 13 H 1.072750 1.837502 0.000000 14 C 5.051819 4.858326 5.900804 0.000000 15 H 5.540137 5.244516 6.309225 1.072674 0.000000 16 H 5.795912 5.646128 6.694650 1.073003 1.839257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760260 0.962992 0.399988 2 1 0 0.758858 0.708001 1.450174 3 1 0 1.050310 2.001915 0.304151 4 6 0 -0.697091 0.867109 -0.184930 5 1 0 -1.311873 1.570443 0.360040 6 1 0 -0.664773 1.178636 -1.222000 7 6 0 1.839813 0.143276 -0.310761 8 1 0 2.278056 0.582508 -1.186379 9 6 0 -1.423135 -0.473072 -0.103183 10 1 0 -0.848124 -1.364433 -0.184584 11 6 0 2.299002 -1.021213 0.106245 12 1 0 1.942045 -1.464302 1.014086 13 1 0 3.068609 -1.535688 -0.435800 14 6 0 -2.731284 -0.559726 0.041937 15 1 0 -3.219121 -1.514119 0.084116 16 1 0 -3.339374 0.320843 0.120423 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132894 1.7685478 1.5204080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3920721525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 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=4722643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685713832 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.003711281 -0.005809854 0.005978574 2 1 0.001831796 0.002727898 -0.000547504 3 1 -0.001341414 0.003309527 -0.003407548 4 6 0.004877446 -0.005562383 -0.002186548 5 1 -0.006429439 0.000471855 0.000517385 6 1 -0.001826685 -0.000876400 0.001203678 7 6 0.005527993 0.007780870 0.000392811 8 1 -0.000817974 0.002123805 0.005350151 9 6 -0.007468372 0.003463368 -0.004073755 10 1 0.002181450 -0.009036566 -0.001296009 11 6 -0.007002258 0.003806676 0.000824101 12 1 0.004113904 -0.000807190 0.000107043 13 1 0.002181320 -0.000275550 -0.001552035 14 6 -0.001266132 -0.006593592 -0.003309626 15 1 -0.000270659 0.002458119 0.001492789 16 1 0.001997742 0.002819416 0.000506494 ------------------------------------------------------------------- Cartesian Forces: Max 0.009036566 RMS 0.003788008 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 0.020590596 RMS 0.005095264 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388486D-03 EMin= 2.36496657D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589724 RMS(Int)= 0.00508570 Iteration 2 RMS(Cart)= 0.00880256 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002684 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R2 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R3 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R4 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R5 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R6 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R7 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R8 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R9 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R10 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R11 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R12 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R13 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R14 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R15 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 A1 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A2 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A3 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A4 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A5 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A6 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A7 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A8 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A9 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A10 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A11 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A12 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A13 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A14 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A15 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A16 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A17 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A18 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A19 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A20 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A21 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A22 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A23 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A24 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 D1 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D2 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D3 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D4 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D5 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D6 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D7 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D8 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D9 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D10 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D11 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D12 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D13 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D14 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D15 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D16 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D17 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D18 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D19 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D20 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D21 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D22 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D23 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D24 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D25 -0.03759 0.00079 0.01148 0.03962 0.05160 0.01401 D26 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D27 -0.01285 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D28 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D29 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.467839 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081101 0.584225 -0.261172 2 1 0 -2.647904 0.922496 -1.196456 3 1 0 -4.163309 0.658513 -0.337642 4 6 0 -2.645404 1.544479 0.888192 5 1 0 -2.961231 2.547769 0.617736 6 1 0 -3.180732 1.250202 1.788599 7 6 0 -2.710041 -0.867884 -0.041030 8 1 0 -3.430500 -1.452789 0.503731 9 6 0 -1.162705 1.575876 1.198593 10 1 0 -0.624294 0.658110 1.075231 11 6 0 -1.587598 -1.429268 -0.419155 12 1 0 -0.830264 -0.880021 -0.946658 13 1 0 -1.378275 -2.460871 -0.208370 14 6 0 -0.531953 2.646402 1.615172 15 1 0 0.515887 2.624313 1.847109 16 1 0 -1.035525 3.587260 1.743339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084824 0.000000 3 H 1.087446 1.761732 0.000000 4 C 1.559795 2.175460 2.142811 0.000000 5 H 2.154613 2.455805 2.434548 1.086041 0.000000 6 H 2.157548 3.049893 2.415875 1.088075 1.761472 7 C 1.514849 2.131744 2.128345 2.585949 3.487658 8 H 2.203765 3.024082 2.387994 3.122147 4.029600 9 C 2.606632 2.892919 3.493593 1.515167 2.125245 10 H 2.797738 3.053762 3.810621 2.214841 3.039965 11 C 2.511904 2.694298 3.316588 3.416326 4.333455 12 H 2.771313 2.572019 3.721179 3.541131 4.328752 13 H 3.489271 3.746391 4.183740 4.341762 5.317394 14 C 3.777750 3.918463 4.577327 2.491868 2.627927 15 H 4.641674 4.708401 5.525611 3.475532 3.688843 16 H 4.149779 4.282888 4.763514 2.737871 2.460868 6 7 8 9 10 6 H 0.000000 7 C 2.838200 0.000000 8 H 3.003236 1.076076 0.000000 9 C 2.127582 3.146884 3.846887 0.000000 10 H 2.719346 2.815145 3.557710 1.071167 0.000000 11 C 3.819923 1.310728 2.061203 3.439263 2.741950 12 H 4.188577 2.086593 3.031983 3.277812 2.548785 13 H 4.583535 2.083077 2.394774 4.280344 3.456033 14 C 2.999247 4.453906 5.142007 1.310500 2.062369 15 H 3.944185 5.115381 5.831071 2.082658 2.400367 16 H 3.172665 5.082941 5.716172 2.087723 3.032391 11 12 13 14 15 11 C 0.000000 12 H 1.074005 0.000000 13 H 1.073523 1.828789 0.000000 14 C 4.675891 4.368938 5.488697 0.000000 15 H 5.098247 4.679489 5.802753 1.073430 0.000000 16 H 5.490602 5.218699 6.364474 1.074814 1.828910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791729 1.036224 0.380602 2 1 0 0.769180 0.839707 1.447240 3 1 0 1.123749 2.060348 0.227398 4 6 0 -0.655564 0.942976 -0.193512 5 1 0 -1.273007 1.651320 0.351004 6 1 0 -0.620661 1.252827 -1.235952 7 6 0 1.788312 0.101419 -0.273409 8 1 0 2.282391 0.488711 -1.147382 9 6 0 -1.311045 -0.421018 -0.118716 10 1 0 -0.668853 -1.271586 -0.226069 11 6 0 2.047633 -1.123009 0.115870 12 1 0 1.563627 -1.559446 0.969537 13 1 0 2.750170 -1.741226 -0.410153 14 6 0 -2.598268 -0.598165 0.051830 15 1 0 -3.029880 -1.580679 0.076870 16 1 0 -3.273500 0.229460 0.171517 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028245 2.0011567 1.6448811 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 217.7265049116 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= 9.44D-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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 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=4722987. 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) = -231.687817228 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.003327822 0.000381364 -0.002951705 2 1 -0.000586671 0.001713188 0.000739870 3 1 0.002359596 0.000669281 -0.003046362 4 6 -0.000929741 -0.003254388 0.001906886 5 1 -0.002171417 -0.001166557 0.002597605 6 1 -0.000227004 0.000888784 -0.000667707 7 6 -0.007334171 0.005471127 0.010015835 8 1 -0.000362092 -0.000276060 0.000180140 9 6 -0.005493582 -0.005410269 -0.006757794 10 1 -0.000629024 -0.002686921 0.001419118 11 6 0.005920637 -0.003123455 -0.003036351 12 1 0.000250312 -0.000940633 -0.001919497 13 1 0.000810776 0.000116555 -0.000647787 14 6 0.004129630 0.005904628 0.001521846 15 1 -0.000008093 0.001061423 0.000314481 16 1 0.000943022 0.000651933 0.000331420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010015835 RMS 0.003175167 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 0.009349685 RMS 0.002346520 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 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80934014D-03 EMin= 2.32084431D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059500 RMS(Int)= 0.01152105 Iteration 2 RMS(Cart)= 0.02190855 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R2 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R3 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R4 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R5 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R6 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R7 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R8 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R9 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R10 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R11 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R12 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R13 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R14 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R15 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 A1 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A2 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A3 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A4 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A5 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A6 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A7 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A8 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A9 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A10 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A11 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A12 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A13 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A14 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A15 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A16 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A17 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A18 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A19 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A20 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A21 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A22 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A23 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A24 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 D1 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D2 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D3 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D4 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D5 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D6 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D7 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D8 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D9 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D10 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D11 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D12 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D13 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D14 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D15 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D16 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D17 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D18 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D19 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D20 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D21 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D22 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D23 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D24 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D25 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D26 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D27 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D28 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D29 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.411329 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021470 0.607077 -0.264462 2 1 0 -2.517749 0.959831 -1.156735 3 1 0 -4.088721 0.680226 -0.438887 4 6 0 -2.684766 1.536934 0.925409 5 1 0 -3.028256 2.535633 0.681518 6 1 0 -3.242330 1.204993 1.796514 7 6 0 -2.655553 -0.832064 0.020037 8 1 0 -3.325788 -1.367929 0.670507 9 6 0 -1.208244 1.560778 1.250819 10 1 0 -0.703706 0.610912 1.228274 11 6 0 -1.600303 -1.449204 -0.484100 12 1 0 -0.926576 -0.960081 -1.164324 13 1 0 -1.385668 -2.475690 -0.256153 14 6 0 -0.545510 2.653861 1.588873 15 1 0 0.495441 2.623593 1.848374 16 1 0 -1.015753 3.619940 1.621556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083661 0.000000 3 H 1.083881 1.749696 0.000000 4 C 1.547190 2.167087 2.136900 0.000000 5 H 2.148082 2.474459 2.412971 1.083913 0.000000 6 H 2.157292 3.050706 2.447198 1.086226 1.749185 7 C 1.511940 2.148179 2.133449 2.536278 3.452224 8 H 2.206225 3.067607 2.451074 2.985652 3.914901 9 C 2.548217 2.805754 3.453640 1.512143 2.141703 10 H 2.756866 3.016748 3.773931 2.207679 3.067088 11 C 2.509233 2.664131 3.275476 3.475601 4.390518 12 H 2.766643 2.493581 3.635385 3.700446 4.477076 13 H 3.489895 3.727662 4.159290 4.380057 5.356369 14 C 3.708714 3.781247 4.534467 2.502824 2.645997 15 H 4.571551 4.569256 5.479304 3.485169 3.712914 16 H 4.081337 4.129295 4.725513 2.758466 2.471753 6 7 8 9 10 6 H 0.000000 7 C 2.765823 0.000000 8 H 2.809766 1.076791 0.000000 9 C 2.135854 3.055359 3.660339 0.000000 10 H 2.668416 2.711406 3.332001 1.075785 0.000000 11 C 3.865517 1.322335 2.077745 3.496233 2.824923 12 H 4.337836 2.099633 3.047813 3.502425 2.870925 13 H 4.605221 2.095327 2.418657 4.312252 3.492235 14 C 3.068415 4.366372 4.974751 1.322243 2.080553 15 H 3.998255 5.021269 5.649904 2.095039 2.423502 16 H 3.289411 5.007409 5.578494 2.101106 3.050622 11 12 13 14 15 11 C 0.000000 12 H 1.075106 0.000000 13 H 1.073174 1.825544 0.000000 14 C 4.716455 4.559154 5.515640 0.000000 15 H 5.140064 4.892975 5.828404 1.073236 0.000000 16 H 5.520118 5.361499 6.389001 1.074944 1.824242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736495 1.003665 0.419859 2 1 0 0.675464 0.727036 1.465839 3 1 0 1.079792 2.030581 0.370975 4 6 0 -0.674446 0.959396 -0.213452 5 1 0 -1.304657 1.664815 0.315779 6 1 0 -0.605118 1.295012 -1.244201 7 6 0 1.713754 0.111052 -0.311009 8 1 0 2.086762 0.489683 -1.247483 9 6 0 -1.291864 -0.420359 -0.172868 10 1 0 -0.635457 -1.239235 -0.409269 11 6 0 2.131263 -1.062407 0.133120 12 1 0 1.809699 -1.459693 1.078960 13 1 0 2.831586 -1.657790 -0.420745 14 6 0 -2.566930 -0.649846 0.091463 15 1 0 -2.975681 -1.642057 0.074928 16 1 0 -3.252027 0.142635 0.332543 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040251 2.0057487 1.6683091 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 218.0782720072 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= 9.87D-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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011774 Ang= -1.52 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=4723030. 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) = -231.690790984 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.000438171 -0.002151660 0.000285542 2 1 0.001554896 -0.000443231 0.000688501 3 1 -0.001306060 -0.001306807 -0.002098713 4 6 0.002233406 0.000320427 -0.000515472 5 1 0.000643254 0.001331811 0.002030094 6 1 0.000164682 -0.001174056 0.000555020 7 6 0.003811656 -0.002800666 -0.006684464 8 1 0.001348696 0.000946162 0.001694642 9 6 0.002244972 0.008499276 0.004413759 10 1 -0.001182783 0.001416649 0.000547980 11 6 -0.007076648 0.001521201 0.001033943 12 1 -0.000154124 0.000351058 0.000884160 13 1 0.000535277 -0.000067802 0.000553426 14 6 -0.002612726 -0.006244071 -0.003015209 15 1 0.000397935 0.000078649 -0.000521181 16 1 -0.000164262 -0.000276940 0.000147971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008499276 RMS 0.002552572 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 0.007384560 RMS 0.001791550 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079910D-03 EMin= 2.19919483D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671508 RMS(Int)= 0.00315075 Iteration 2 RMS(Cart)= 0.00497795 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R2 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R3 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R4 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R5 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R6 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R7 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R8 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R9 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R10 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R11 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R12 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R13 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R14 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R15 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 A1 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A2 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A3 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A4 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A5 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A6 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A7 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A8 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A9 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A10 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A11 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A12 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A13 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A14 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A15 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A16 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A17 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A18 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A19 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A20 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A21 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A22 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A23 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A24 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 D1 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D2 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D3 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D4 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D5 1.04807 0.00008 0.01106 0.07848 0.08955 1.13763 D6 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D7 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D8 -1.04854 0.00066 0.01139 0.07649 0.08792 -0.96062 D9 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D10 -2.80567 -0.00062 -0.03784 -0.16000 -0.19787 -3.00354 D11 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D12 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D13 2.38909 -0.00152 -0.04638 -0.10530 -0.15166 2.23743 D14 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D15 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D16 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D17 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D18 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D19 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D20 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D21 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D22 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D23 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D24 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D25 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D26 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D27 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D28 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D29 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.302757 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961600 0.623523 -0.265892 2 1 0 -2.373985 0.987312 -1.099361 3 1 0 -4.008310 0.717999 -0.533732 4 6 0 -2.694031 1.510280 0.978079 5 1 0 -3.065676 2.509665 0.785044 6 1 0 -3.254838 1.113464 1.819083 7 6 0 -2.649932 -0.828816 0.005977 8 1 0 -3.278601 -1.317854 0.729968 9 6 0 -1.226249 1.572197 1.331179 10 1 0 -0.718862 0.626161 1.388486 11 6 0 -1.654522 -1.492488 -0.551863 12 1 0 -0.999322 -1.030415 -1.267376 13 1 0 -1.448708 -2.516364 -0.304345 14 6 0 -0.564045 2.691534 1.555596 15 1 0 0.479622 2.687896 1.806148 16 1 0 -1.035893 3.654719 1.490228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082730 0.000000 3 H 1.084558 1.750281 0.000000 4 C 1.550933 2.166029 2.154207 0.000000 5 H 2.161673 2.519321 2.416153 1.083583 0.000000 6 H 2.161747 3.051087 2.501969 1.085936 1.747683 7 C 1.510078 2.143884 2.128171 2.533436 3.453294 8 H 2.204807 3.078729 2.504817 2.898556 3.833832 9 C 2.542058 2.750802 3.456502 1.510926 2.135557 10 H 2.786906 3.009858 3.811013 2.202588 3.069083 11 C 2.503545 2.639468 3.229071 3.526744 4.449259 12 H 2.754817 2.447275 3.556570 3.790678 4.584148 13 H 3.485571 3.709978 4.131014 4.405599 5.390948 14 C 3.652773 3.637176 4.485876 2.503143 2.623926 15 H 4.516303 4.413280 5.431120 3.484903 3.693719 16 H 3.997556 3.951142 4.642844 2.758684 2.434842 6 7 8 9 10 6 H 0.000000 7 C 2.725016 0.000000 8 H 2.664215 1.076358 0.000000 9 C 2.136273 3.089967 3.595275 0.000000 10 H 2.618025 2.785196 3.281022 1.075040 0.000000 11 C 3.869546 1.320034 2.076349 3.622370 3.021438 12 H 4.382899 2.094418 3.044195 3.684776 3.142690 13 H 4.576757 2.094530 2.419657 4.409167 3.643324 14 C 3.130511 4.375511 4.911788 1.319769 2.077898 15 H 4.052801 5.040038 5.597181 2.092935 2.421066 16 H 3.389667 4.991012 5.507651 2.097243 3.046806 11 12 13 14 15 11 C 0.000000 12 H 1.074596 0.000000 13 H 1.073287 1.826861 0.000000 14 C 4.810048 4.691646 5.600375 0.000000 15 H 5.252656 5.045757 5.937757 1.073327 0.000000 16 H 5.571946 5.436561 6.439967 1.074541 1.825196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694489 0.950893 0.458833 2 1 0 0.583255 0.574126 1.467783 3 1 0 1.041357 1.976308 0.525705 4 6 0 -0.686694 0.947762 -0.246658 5 1 0 -1.337738 1.657467 0.249943 6 1 0 -0.558732 1.287442 -1.270132 7 6 0 1.711672 0.133401 -0.301024 8 1 0 1.989576 0.510160 -1.270235 9 6 0 -1.327696 -0.420448 -0.242773 10 1 0 -0.701563 -1.231006 -0.569369 11 6 0 2.227979 -1.001107 0.133496 12 1 0 1.961333 -1.412607 1.089700 13 1 0 2.924395 -1.567382 -0.454961 14 6 0 -2.569706 -0.656462 0.136039 15 1 0 -2.984910 -1.646102 0.120256 16 1 0 -3.217240 0.127362 0.483832 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090063 1.9456096 1.6547399 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 217.7451605895 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= 9.94D-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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007847 -0.000672 -0.006991 Ang= -1.21 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=4722960. 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) = -231.692274826 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 -0.001354619 -0.001707054 0.000694788 2 1 0.000945075 -0.000189896 -0.000224151 3 1 -0.001295766 0.000370212 -0.000546967 4 6 0.001299433 0.000433516 -0.000050610 5 1 -0.000007763 0.000862321 0.000552417 6 1 -0.000350425 -0.001139743 0.000527237 7 6 0.006134735 -0.000599893 -0.002581071 8 1 -0.000701595 0.000241562 -0.000098586 9 6 0.001049267 0.004882674 0.000240955 10 1 -0.000515175 0.000242779 0.000917088 11 6 -0.003012339 0.001476882 0.002943177 12 1 -0.000367045 -0.000387418 -0.000327393 13 1 -0.000343865 -0.000416023 -0.000802501 14 6 -0.001487584 -0.004315181 -0.001825546 15 1 0.000111767 0.000165500 0.000106513 16 1 -0.000104101 0.000079764 0.000474651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134735 RMS 0.001645962 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 0.004405979 RMS 0.000960528 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24447097D-04 EMin= 1.99141015D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221947 RMS(Int)= 0.00328482 Iteration 2 RMS(Cart)= 0.00487255 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R2 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R3 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R4 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R5 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R6 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R7 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R8 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R9 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R10 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R11 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R12 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R13 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R14 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R15 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 A1 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A2 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A3 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A4 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A5 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A6 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A7 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A8 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A9 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A10 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A11 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A12 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A13 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A14 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18184 A15 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A16 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A17 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A18 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A19 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A20 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A21 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A22 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A23 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A24 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 D1 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D2 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D3 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D4 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D5 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D6 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D7 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D8 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D9 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D10 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D11 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D12 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D13 2.23743 -0.00070 -0.04944 -0.04670 -0.09610 2.14133 D14 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D15 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D16 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D17 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D18 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D19 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D20 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D21 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D22 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D23 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D24 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D25 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D26 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D27 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D28 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D29 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.376789 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926136 0.635439 -0.250579 2 1 0 -2.297031 1.014675 -1.047383 3 1 0 -3.961868 0.733741 -0.567084 4 6 0 -2.709298 1.498797 1.022989 5 1 0 -3.100014 2.497211 0.856978 6 1 0 -3.274679 1.058704 1.841583 7 6 0 -2.617022 -0.818392 0.003990 8 1 0 -3.252975 -1.304015 0.724667 9 6 0 -1.252207 1.583002 1.400374 10 1 0 -0.770844 0.640456 1.587874 11 6 0 -1.662555 -1.501264 -0.587851 12 1 0 -1.020206 -1.051694 -1.322352 13 1 0 -1.496687 -2.541820 -0.381981 14 6 0 -0.567734 2.699783 1.497660 15 1 0 0.470544 2.704545 1.770864 16 1 0 -1.016239 3.659644 1.317471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083738 0.000000 3 H 1.087464 1.755361 0.000000 4 C 1.553828 2.165820 2.163925 0.000000 5 H 2.173272 2.543479 2.424988 1.084919 0.000000 6 H 2.162817 3.050222 2.525768 1.087858 1.751929 7 C 1.507973 2.137268 2.131632 2.533030 3.457469 8 H 2.195315 3.070881 2.514677 2.870598 3.806602 9 C 2.534869 2.721427 3.454619 1.507522 2.132005 10 H 2.832882 3.068202 3.851646 2.193957 3.067047 11 C 2.505173 2.635086 3.206637 3.562421 4.487941 12 H 2.761827 2.444539 3.523008 3.854693 4.655084 13 H 3.486484 3.705667 4.103740 4.446454 5.431161 14 C 3.588860 3.508176 4.432677 2.500795 2.619914 15 H 4.461487 4.296237 5.384825 3.482031 3.691485 16 H 3.905420 3.772111 4.559516 2.760874 2.430108 6 7 8 9 10 6 H 0.000000 7 C 2.707905 0.000000 8 H 2.613506 1.076866 0.000000 9 C 2.135403 3.095045 3.576942 0.000000 10 H 2.551174 2.836424 3.269108 1.074830 0.000000 11 C 3.880016 1.314380 2.071484 3.692441 3.180549 12 H 4.421189 2.088883 3.039607 3.795877 3.375643 13 H 4.590127 2.091489 2.416895 4.500080 3.812356 14 C 3.184175 4.336841 4.882462 1.313456 2.071285 15 H 4.091514 5.006595 5.570249 2.088778 2.415573 16 H 3.484269 4.933614 5.476523 2.091649 3.041189 11 12 13 14 15 11 C 0.000000 12 H 1.074345 0.000000 13 H 1.073616 1.825324 0.000000 14 C 4.816304 4.714953 5.645388 0.000000 15 H 5.272805 5.089170 6.002423 1.073632 0.000000 16 H 5.539219 5.400499 6.448033 1.074689 1.824364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661918 0.916371 0.483364 2 1 0 0.516260 0.474914 1.462337 3 1 0 1.012659 1.935874 0.625393 4 6 0 -0.699822 0.956535 -0.263920 5 1 0 -1.363398 1.661322 0.225968 6 1 0 -0.530214 1.317022 -1.276203 7 6 0 1.696059 0.134670 -0.287011 8 1 0 1.967918 0.549802 -1.242730 9 6 0 -1.352046 -0.401753 -0.311656 10 1 0 -0.771169 -1.174192 -0.781953 11 6 0 2.269257 -0.972336 0.129616 12 1 0 2.032366 -1.404999 1.084029 13 1 0 3.014577 -1.480385 -0.452652 14 6 0 -2.537913 -0.680114 0.179670 15 1 0 -2.957653 -1.666440 0.119140 16 1 0 -3.146061 0.066844 0.656291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241865 1.9333992 1.6618955 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 217.8193594253 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= 9.69D-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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.001219099 0.001256814 0.000330549 2 1 -0.000319491 0.000392628 -0.000107446 3 1 0.000585652 -0.000360460 0.000575286 4 6 -0.001090574 0.001014844 0.000054172 5 1 -0.000250858 -0.000500048 -0.000416635 6 1 0.000231122 0.000180417 -0.000349419 7 6 -0.003379087 0.000162153 0.000247804 8 1 0.000241715 -0.000098714 0.000647207 9 6 -0.001616098 -0.003935589 0.000330685 10 1 0.000440702 -0.000139165 -0.000084627 11 6 0.001057041 -0.001733810 -0.002401876 12 1 0.000591765 -0.000011070 0.000249808 13 1 0.000515548 0.000379820 0.000705961 14 6 0.001716559 0.003196265 0.000791729 15 1 0.000000876 0.000038917 -0.000380544 16 1 0.000056030 0.000156997 -0.000192652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935589 RMS 0.001143838 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 0.003824619 RMS 0.000693581 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76910614D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928852 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010791 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R2 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R3 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R4 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R5 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R6 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R7 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R8 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R9 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R10 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R11 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R12 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R13 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R14 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R15 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 A1 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A2 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A3 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A4 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A5 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A6 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A7 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A8 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A9 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A10 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A11 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A12 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A13 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A14 2.18184 0.00005 -0.00297 0.00403 0.00109 2.18293 A15 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A16 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A17 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A18 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A19 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A20 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A21 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A22 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A23 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A24 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 D1 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D2 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D3 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D4 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D5 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D6 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D7 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D8 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D9 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D10 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D11 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D12 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D13 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D14 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D15 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D16 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D17 2.11397 -0.00022 0.03676 -0.04444 -0.00768 2.10629 D18 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D19 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D20 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D21 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D22 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D23 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D24 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D25 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D26 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D27 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D28 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D29 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.026485 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.411996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925679 0.637906 -0.250520 2 1 0 -2.303036 1.022102 -1.050114 3 1 0 -3.963010 0.733164 -0.560131 4 6 0 -2.712748 1.501114 1.023127 5 1 0 -3.100829 2.499145 0.850845 6 1 0 -3.284213 1.063683 1.838302 7 6 0 -2.616753 -0.818536 -0.000494 8 1 0 -3.238960 -1.300557 0.735009 9 6 0 -1.256326 1.579152 1.408684 10 1 0 -0.777410 0.636039 1.601299 11 6 0 -1.664080 -1.503239 -0.598011 12 1 0 -1.022457 -1.055478 -1.334463 13 1 0 -1.484787 -2.537943 -0.375538 14 6 0 -0.566622 2.696548 1.500138 15 1 0 0.472513 2.699024 1.769587 16 1 0 -1.010555 3.656690 1.309499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083809 0.000000 3 H 1.086733 1.754731 0.000000 4 C 1.553269 2.166943 2.158613 0.000000 5 H 2.169768 2.536094 2.419276 1.084599 0.000000 6 H 2.161715 3.050801 2.514457 1.087396 1.751928 7 C 1.509692 2.141977 2.129172 2.537280 3.459207 8 H 2.197055 3.075282 2.517470 2.865182 3.803976 9 C 2.534885 2.729760 3.452255 1.508612 2.135360 10 H 2.836247 3.083272 3.850878 2.197310 3.071257 11 C 2.509359 2.643863 3.207493 3.571264 4.492495 12 H 2.768526 2.457045 3.527843 3.866714 4.661603 13 H 3.489672 3.714633 4.108016 4.447261 5.430273 14 C 3.587194 3.510368 4.431144 2.502491 2.623500 15 H 4.458335 4.297261 5.382013 3.483975 3.694972 16 H 3.900567 3.765546 4.556261 2.761518 2.433007 6 7 8 9 10 6 H 0.000000 7 C 2.714668 0.000000 8 H 2.609394 1.077242 0.000000 9 C 2.136026 3.096038 3.560533 0.000000 10 H 2.554038 2.839843 3.249629 1.075138 0.000000 11 C 3.892242 1.316598 2.073226 3.700570 3.193691 12 H 4.435406 2.092223 3.042312 3.810620 3.397054 13 H 4.594642 2.092455 2.416932 4.492895 3.805579 14 C 3.188402 4.337136 4.868640 1.316294 2.073732 15 H 4.097811 5.004996 5.553560 2.091232 2.417961 16 H 3.488960 4.931896 5.465357 2.094375 3.043655 11 12 13 14 15 11 C 0.000000 12 H 1.074492 0.000000 13 H 1.073429 1.825100 0.000000 14 C 4.821292 4.724452 5.635697 0.000000 15 H 5.275374 5.095719 5.988189 1.073504 0.000000 16 H 5.539906 5.403258 6.437214 1.074845 1.824362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659087 0.917000 0.482476 2 1 0 0.514805 0.483755 1.465391 3 1 0 1.009177 1.937160 0.615513 4 6 0 -0.703111 0.959189 -0.262696 5 1 0 -1.363869 1.661238 0.234175 6 1 0 -0.535037 1.326031 -1.272453 7 6 0 1.696554 0.135286 -0.286781 8 1 0 1.952407 0.537892 -1.252647 9 6 0 -1.352452 -0.401390 -0.318274 10 1 0 -0.773020 -1.171607 -0.794664 11 6 0 2.276242 -0.969714 0.133182 12 1 0 2.044420 -1.401937 1.089203 13 1 0 3.004575 -1.488682 -0.460496 14 6 0 -2.536392 -0.685087 0.182158 15 1 0 -2.952002 -1.673258 0.125618 16 1 0 -3.141029 0.057708 0.669971 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973977 1.9310185 1.6600095 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 217.6503335182 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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000313 -0.000622 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=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) = -231.692658896 A.U. after 10 cycles NFock= 10 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 -0.000004709 -0.000065296 -0.000208544 2 1 -0.000077919 -0.000019363 0.000113890 3 1 0.000027941 -0.000088518 -0.000073514 4 6 0.000119157 -0.000050324 0.000276060 5 1 0.000089856 -0.000194243 -0.000089497 6 1 0.000013672 0.000112333 -0.000114972 7 6 0.000064341 0.000120667 0.000124743 8 1 -0.000042979 -0.000075859 -0.000045272 9 6 -0.000088343 -0.000057002 0.000060658 10 1 0.000048904 0.000065139 -0.000040491 11 6 0.000143584 0.000351537 0.000225869 12 1 -0.000070856 -0.000032884 -0.000072840 13 1 -0.000185383 -0.000054708 -0.000096370 14 6 0.000023092 0.000036154 -0.000154661 15 1 -0.000027896 -0.000011069 0.000053870 16 1 -0.000032463 -0.000036563 0.000041072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351537 RMS 0.000112529 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 0.000293998 RMS 0.000089678 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46282602D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85132 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346743 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R2 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R3 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R4 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R5 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R6 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R7 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R8 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R9 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R10 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R11 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R12 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R13 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R14 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R15 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 A1 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A2 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A3 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A4 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A5 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A6 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A7 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A8 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A9 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A10 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A11 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A12 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A13 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A14 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A15 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A16 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A17 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A18 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A19 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A20 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A21 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A22 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A23 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A24 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 D1 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D2 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D3 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D4 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D5 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D6 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D7 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D8 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D9 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D10 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D11 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D12 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D13 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D14 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D15 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D16 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D17 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D18 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D19 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D20 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D21 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D22 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D23 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D24 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D25 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D26 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D27 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D28 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D29 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011592 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924804 0.637017 -0.250302 2 1 0 -2.301670 1.020276 -1.049717 3 1 0 -3.961847 0.732526 -0.560590 4 6 0 -2.710966 1.500593 1.022840 5 1 0 -3.098767 2.498104 0.848549 6 1 0 -3.282667 1.064767 1.838428 7 6 0 -2.617585 -0.819255 0.000402 8 1 0 -3.241879 -1.301781 0.733847 9 6 0 -1.254435 1.579908 1.407628 10 1 0 -0.772508 0.637424 1.595483 11 6 0 -1.664991 -1.504096 -0.596805 12 1 0 -1.022946 -1.056769 -1.333146 13 1 0 -1.489830 -2.540179 -0.377527 14 6 0 -0.567404 2.698825 1.501758 15 1 0 0.471820 2.703094 1.770738 16 1 0 -1.014475 3.658359 1.315634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083628 0.000000 3 H 1.086673 1.754489 0.000000 4 C 1.553185 2.166500 2.159139 0.000000 5 H 2.168267 2.534315 2.418231 1.084340 0.000000 6 H 2.161904 3.050528 2.515345 1.087185 1.751609 7 C 1.509292 2.141595 2.128327 2.536887 3.457710 8 H 2.197276 3.075231 2.516412 2.866825 3.804309 9 C 2.535332 2.729182 3.452827 1.508587 2.134763 10 H 2.835366 3.079285 3.850919 2.197863 3.071078 11 C 2.508297 2.642526 3.206141 3.570080 4.490252 12 H 2.767404 2.455521 3.526409 3.865254 4.658964 13 H 3.488540 3.713188 4.105482 4.447476 5.429202 14 C 3.588608 3.512155 4.431913 2.501995 2.621978 15 H 4.459858 4.298731 5.382901 3.483602 3.693446 16 H 3.902566 3.769779 4.557161 2.760392 2.430768 6 7 8 9 10 6 H 0.000000 7 C 2.714814 0.000000 8 H 2.611956 1.077272 0.000000 9 C 2.136512 3.097490 3.564834 0.000000 10 H 2.557839 2.840864 3.255876 1.075090 0.000000 11 C 3.891824 1.316472 2.073195 3.700998 3.191984 12 H 4.434652 2.092280 3.042393 3.810183 3.392622 13 H 4.595689 2.091947 2.416290 4.496366 3.808475 14 C 3.186871 4.339839 4.873126 1.316377 2.073699 15 H 4.096934 5.008538 5.559292 2.091256 2.417862 16 H 3.484929 4.934453 5.468345 2.094279 3.043504 11 12 13 14 15 11 C 0.000000 12 H 1.074487 0.000000 13 H 1.073421 1.825293 0.000000 14 C 4.824232 4.727441 5.641786 0.000000 15 H 5.279362 5.099509 5.996251 1.073478 0.000000 16 H 5.543603 5.408192 6.443185 1.074812 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659740 0.916076 0.482235 2 1 0 0.515640 0.482348 1.464765 3 1 0 1.010017 1.936031 0.615864 4 6 0 -0.702563 0.957642 -0.262602 5 1 0 -1.362062 1.659598 0.235508 6 1 0 -0.535581 1.324914 -1.272156 7 6 0 1.697309 0.135573 -0.287329 8 1 0 1.955482 0.539734 -1.251962 9 6 0 -1.352952 -0.402466 -0.316780 10 1 0 -0.772798 -1.175408 -0.787738 11 6 0 2.276630 -0.969419 0.132762 12 1 0 2.044622 -1.401880 1.088624 13 1 0 3.008798 -1.485158 -0.458995 14 6 0 -2.538840 -0.682838 0.181127 15 1 0 -2.955982 -1.670409 0.125900 16 1 0 -3.144080 0.062825 0.663714 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291349 1.6589943 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 217.6529839241 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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 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) = -231.692661028 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028939 -0.000093337 0.000054612 2 1 -0.000001583 0.000001397 0.000006747 3 1 -0.000018776 0.000020164 -0.000013241 4 6 0.000020178 0.000043696 0.000057619 5 1 0.000018809 0.000034550 0.000046457 6 1 -0.000006754 0.000007386 -0.000014262 7 6 0.000039397 0.000048404 -0.000026083 8 1 0.000006034 -0.000002560 -0.000022095 9 6 0.000003735 0.000059460 -0.000176100 10 1 -0.000021949 0.000007115 0.000047640 11 6 -0.000053078 -0.000023727 -0.000040192 12 1 -0.000001654 -0.000005858 0.000021765 13 1 0.000040331 -0.000013710 0.000021592 14 6 -0.000061793 -0.000080567 0.000038695 15 1 0.000003789 0.000005257 0.000000354 16 1 0.000004376 -0.000007672 -0.000003507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176100 RMS 0.000042170 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 0.000095983 RMS 0.000027948 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28562337D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103500 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R2 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R3 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R4 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R5 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R6 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R7 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R8 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R9 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R10 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R11 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R12 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R13 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R14 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R15 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 A1 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A2 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A3 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A4 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A5 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A6 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A7 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A8 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A9 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A10 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A11 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A12 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A13 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A14 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A15 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A16 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A17 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A18 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A19 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A20 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A21 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A22 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A23 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A24 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 D1 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D2 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D3 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D4 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D5 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D6 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D7 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D8 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D9 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D10 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D11 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D12 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D13 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D14 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D15 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D16 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D17 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D18 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D19 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D20 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D21 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D22 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D23 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D24 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D25 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D26 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D27 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D28 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D29 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003255 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925330 0.636967 -0.250097 2 1 0 -2.302633 1.020477 -1.049714 3 1 0 -3.962507 0.732089 -0.560143 4 6 0 -2.711270 1.500899 1.022855 5 1 0 -3.098417 2.498666 0.848534 6 1 0 -3.283206 1.065589 1.838530 7 6 0 -2.617297 -0.819135 0.000365 8 1 0 -3.241231 -1.302089 0.733812 9 6 0 -1.254802 1.579548 1.407425 10 1 0 -0.773853 0.636970 1.597206 11 6 0 -1.664520 -1.503534 -0.597032 12 1 0 -1.022692 -1.055841 -1.333312 13 1 0 -1.488381 -2.539406 -0.377404 14 6 0 -0.567173 2.698032 1.501226 15 1 0 0.471861 2.701895 1.770964 16 1 0 -1.013499 3.657689 1.314004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083614 0.000000 3 H 1.086698 1.754432 0.000000 4 C 1.553256 2.166410 2.159292 0.000000 5 H 2.168610 2.534099 2.419053 1.084347 0.000000 6 H 2.161979 3.050494 2.515214 1.087167 1.751556 7 C 1.509255 2.141461 2.128392 2.537100 3.458131 8 H 2.197227 3.075101 2.516433 2.867254 3.805166 9 C 2.535054 2.729110 3.452705 1.508436 2.134491 10 H 2.835733 3.080654 3.851066 2.197689 3.070833 11 C 2.508337 2.642488 3.206261 3.570202 4.490359 12 H 2.767487 2.455560 3.526612 3.865196 4.658712 13 H 3.488607 3.713190 4.105773 4.447500 5.429301 14 C 3.588318 3.511881 4.431982 2.501823 2.621631 15 H 4.459767 4.298977 5.383105 3.483444 3.693110 16 H 3.902085 3.768808 4.557215 2.760242 2.430407 6 7 8 9 10 6 H 0.000000 7 C 2.715598 0.000000 8 H 2.613056 1.077257 0.000000 9 C 2.136452 3.096755 3.564194 0.000000 10 H 2.557109 2.840498 3.254743 1.075073 0.000000 11 C 3.892621 1.316461 2.073100 3.700150 3.192135 12 H 4.435196 2.092245 3.042294 3.809303 3.393444 13 H 4.596493 2.092007 2.416245 4.495104 3.807755 14 C 3.186767 4.338901 4.872420 1.316298 2.073622 15 H 4.096656 5.007552 5.558293 2.091217 2.417832 16 H 3.485065 4.933535 5.467980 2.094188 3.043415 11 12 13 14 15 11 C 0.000000 12 H 1.074467 0.000000 13 H 1.073449 1.825265 0.000000 14 C 4.822864 4.725851 5.639915 0.000000 15 H 5.277989 5.098117 5.994103 1.073483 0.000000 16 H 5.542031 5.406082 6.441301 1.074802 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659780 0.916492 0.481948 2 1 0 0.515741 0.483149 1.464641 3 1 0 1.010301 1.936428 0.615276 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 1.697061 0.135396 -0.287330 8 1 0 1.955436 0.539191 -1.252044 9 6 0 -1.352524 -0.402241 -0.316850 10 1 0 -0.772882 -1.174290 -0.789860 11 6 0 2.276085 -0.969652 0.132990 12 1 0 2.043858 -1.401904 1.088871 13 1 0 3.007622 -1.486172 -0.458918 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622610608 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\zg1413\3rd year\TS\Part 1\Gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661204 A.U. after 8 cycles NFock= 8 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 -0.000004451 -0.000015966 0.000002334 2 1 0.000006510 0.000007408 -0.000005642 3 1 -0.000007378 0.000012093 0.000001752 4 6 -0.000000143 0.000003166 -0.000025426 5 1 -0.000013296 0.000007397 -0.000004922 6 1 0.000005380 -0.000005597 0.000001855 7 6 -0.000005154 0.000018970 0.000011322 8 1 0.000002079 -0.000002672 -0.000000274 9 6 -0.000021924 -0.000015325 0.000052101 10 1 0.000010940 -0.000002152 -0.000018668 11 6 0.000012289 -0.000010972 0.000002329 12 1 -0.000000274 -0.000001744 0.000000327 13 1 0.000000216 -0.000002813 -0.000005775 14 6 0.000010101 0.000003062 0.000005014 15 1 0.000002495 0.000002407 -0.000009913 16 1 0.000002610 0.000002738 -0.000006415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052101 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018339 RMS 0.000006658 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01411725D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032593 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R2 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R3 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R4 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R5 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R6 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R7 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R10 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R11 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R12 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R13 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 A1 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A2 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A3 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A4 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A5 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A6 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A7 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A8 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A9 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A10 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A11 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A12 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A13 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A14 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A15 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A16 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A17 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A18 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A19 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A20 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A21 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A24 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 D1 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D2 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D3 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D4 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D5 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D6 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D7 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D8 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D9 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D10 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D11 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D12 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D13 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D14 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D15 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D16 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D17 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D18 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D19 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D20 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D21 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D22 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D23 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D24 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D25 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D26 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D27 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D28 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D29 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1902 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2812 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4616 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.0621 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8692 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3199 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6429 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.7776 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5313 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7393 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7278 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2967 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.0279 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6746 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5465 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.5323 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9151 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7806 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8428 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3763 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7757 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 67.0258 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.8993 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -54.6738 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2862 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 66.7887 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -171.9858 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -170.6183 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -53.5434 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6822 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -175.8111 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 4.518 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -57.5227 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 122.8065 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 62.4583 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -117.2126 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -58.2145 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 120.8859 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -179.672 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -0.5717 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 62.3806 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -118.5191 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -0.3356 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.8457 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.9931 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.1881 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -179.4649 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 0.6333 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.4014 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.6968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925330 0.636967 -0.250097 2 1 0 -2.302633 1.020477 -1.049714 3 1 0 -3.962507 0.732089 -0.560143 4 6 0 -2.711270 1.500899 1.022855 5 1 0 -3.098417 2.498666 0.848534 6 1 0 -3.283206 1.065589 1.838530 7 6 0 -2.617297 -0.819135 0.000365 8 1 0 -3.241231 -1.302089 0.733812 9 6 0 -1.254802 1.579548 1.407425 10 1 0 -0.773853 0.636970 1.597206 11 6 0 -1.664520 -1.503534 -0.597032 12 1 0 -1.022692 -1.055841 -1.333312 13 1 0 -1.488381 -2.539406 -0.377404 14 6 0 -0.567173 2.698032 1.501226 15 1 0 0.471861 2.701895 1.770964 16 1 0 -1.013499 3.657689 1.314004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083614 0.000000 3 H 1.086698 1.754432 0.000000 4 C 1.553256 2.166410 2.159292 0.000000 5 H 2.168610 2.534099 2.419053 1.084347 0.000000 6 H 2.161979 3.050494 2.515214 1.087167 1.751556 7 C 1.509255 2.141461 2.128392 2.537100 3.458131 8 H 2.197227 3.075101 2.516433 2.867254 3.805166 9 C 2.535054 2.729110 3.452705 1.508436 2.134491 10 H 2.835733 3.080654 3.851066 2.197689 3.070833 11 C 2.508337 2.642488 3.206261 3.570202 4.490359 12 H 2.767487 2.455560 3.526612 3.865196 4.658712 13 H 3.488607 3.713190 4.105773 4.447500 5.429301 14 C 3.588318 3.511881 4.431982 2.501823 2.621631 15 H 4.459767 4.298977 5.383105 3.483444 3.693110 16 H 3.902085 3.768808 4.557215 2.760242 2.430407 6 7 8 9 10 6 H 0.000000 7 C 2.715598 0.000000 8 H 2.613056 1.077257 0.000000 9 C 2.136452 3.096755 3.564194 0.000000 10 H 2.557109 2.840498 3.254743 1.075073 0.000000 11 C 3.892621 1.316461 2.073100 3.700150 3.192135 12 H 4.435196 2.092245 3.042294 3.809303 3.393444 13 H 4.596493 2.092007 2.416245 4.495104 3.807755 14 C 3.186767 4.338901 4.872420 1.316298 2.073622 15 H 4.096656 5.007552 5.558293 2.091217 2.417832 16 H 3.485065 4.933535 5.467980 2.094188 3.043415 11 12 13 14 15 11 C 0.000000 12 H 1.074467 0.000000 13 H 1.073449 1.825265 0.000000 14 C 4.822864 4.725851 5.639915 0.000000 15 H 5.277989 5.098117 5.994103 1.073483 0.000000 16 H 5.542031 5.406082 6.441301 1.074802 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659780 0.916492 0.481948 2 1 0 0.515741 0.483149 1.464641 3 1 0 1.010301 1.936428 0.615276 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 1.697061 0.135396 -0.287330 8 1 0 1.955436 0.539191 -1.252044 9 6 0 -1.352524 -0.402241 -0.316850 10 1 0 -0.772882 -1.174290 -0.789860 11 6 0 2.276085 -0.969652 0.132990 12 1 0 2.043858 -1.401904 1.088871 13 1 0 3.007622 -1.486172 -0.458918 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -2.955099 -1.670947 0.125109 16 1 0 -3.143090 0.061577 0.665173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455926 0.388733 0.386852 0.248865 -0.037509 -0.048713 2 H 0.388733 0.489418 -0.021922 -0.041339 -0.000745 0.003157 3 H 0.386852 -0.021922 0.503833 -0.044831 -0.002192 -0.000458 4 C 0.248865 -0.041339 -0.044831 5.462602 0.393966 0.383749 5 H -0.037509 -0.000745 -0.002192 0.393966 0.491681 -0.023284 6 H -0.048713 0.003157 -0.000458 0.383749 -0.023284 0.514247 7 C 0.270163 -0.048858 -0.048704 -0.091464 0.003525 -0.001453 8 H -0.040631 0.002209 -0.000654 0.000038 -0.000037 0.001978 9 C -0.090448 -0.000313 0.004085 0.265647 -0.050626 -0.048369 10 H -0.001728 0.000339 0.000020 -0.039532 0.002173 -0.000046 11 C -0.078907 0.001850 0.001060 0.000615 -0.000048 0.000180 12 H -0.001787 0.002248 0.000055 0.000001 0.000000 0.000006 13 H 0.002579 0.000054 -0.000063 -0.000071 0.000001 0.000000 14 C 0.000544 0.000861 -0.000026 -0.080362 0.001974 0.000660 15 H -0.000070 -0.000011 0.000001 0.002671 0.000058 -0.000066 16 H 0.000012 0.000046 -0.000001 -0.001840 0.002397 0.000083 7 8 9 10 11 12 1 C 0.270163 -0.040631 -0.090448 -0.001728 -0.078907 -0.001787 2 H -0.048858 0.002209 -0.000313 0.000339 0.001850 0.002248 3 H -0.048704 -0.000654 0.004085 0.000020 0.001060 0.000055 4 C -0.091464 0.000038 0.265647 -0.039532 0.000615 0.000001 5 H 0.003525 -0.000037 -0.050626 0.002173 -0.000048 0.000000 6 H -0.001453 0.001978 -0.048369 -0.000046 0.000180 0.000006 7 C 5.288898 0.397757 -0.000168 0.004259 0.541977 -0.054379 8 H 0.397757 0.460404 0.000154 0.000078 -0.041055 0.002299 9 C -0.000168 0.000154 5.290708 0.394986 0.000110 0.000066 10 H 0.004259 0.000078 0.394986 0.441876 0.001673 0.000050 11 C 0.541977 -0.041055 0.000110 0.001673 5.195652 0.399411 12 H -0.054379 0.002299 0.000066 0.000050 0.399411 0.464950 13 H -0.051582 -0.002096 0.000002 0.000035 0.395995 -0.021368 14 C 0.000198 0.000000 0.544575 -0.038965 0.000054 0.000004 15 H 0.000001 0.000000 -0.051776 -0.001941 0.000000 0.000000 16 H -0.000001 0.000000 -0.054821 0.002189 0.000000 0.000000 13 14 15 16 1 C 0.002579 0.000544 -0.000070 0.000012 2 H 0.000054 0.000861 -0.000011 0.000046 3 H -0.000063 -0.000026 0.000001 -0.000001 4 C -0.000071 -0.080362 0.002671 -0.001840 5 H 0.000001 0.001974 0.000058 0.002397 6 H 0.000000 0.000660 -0.000066 0.000083 7 C -0.051582 0.000198 0.000001 -0.000001 8 H -0.002096 0.000000 0.000000 0.000000 9 C 0.000002 0.544575 -0.051776 -0.054821 10 H 0.000035 -0.038965 -0.001941 0.002189 11 C 0.395995 0.000054 0.000000 0.000000 12 H -0.021368 0.000004 0.000000 0.000000 13 H 0.466347 0.000000 0.000000 0.000000 14 C 0.000000 5.195729 0.396779 0.399800 15 H 0.000000 0.396779 0.467841 -0.021970 16 H 0.000000 0.399800 -0.021970 0.472540 Mulliken charges: 1 1 C -0.453880 2 H 0.224273 3 H 0.222945 4 C -0.458715 5 H 0.218668 6 H 0.218329 7 C -0.210168 8 H 0.219557 9 C -0.203812 10 H 0.234535 11 C -0.418567 12 H 0.208445 13 H 0.210166 14 C -0.421825 15 H 0.208482 16 H 0.201568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006662 4 C -0.021718 7 C 0.009388 9 C 0.030723 11 C 0.000044 14 C -0.011775 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622610608D+02 E-N=-9.735414222577D+02 KE= 2.312811750538D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RHF|3-21G|C6H10|ZG1413|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.9253304328,0.6369671569,-0.2500966324|H,-2.30263 28102,1.0204772523,-1.0497138865|H,-3.9625069257,0.7320885478,-0.56014 26457|C,-2.711270417,1.5008990154,1.0228549304|H,-3.0984165563,2.49866 56172,0.8485335047|H,-3.2832062871,1.0655886579,1.8385297748|C,-2.6172 971082,-0.8191354814,0.0003648584|H,-3.2412309111,-1.302088859,0.73381 19033|C,-1.2548024292,1.5795476629,1.4074251221|H,-0.7738532369,0.6369 696352,1.5972058677|C,-1.6645203739,-1.5035343181,-0.5970322379|H,-1.0 226921658,-1.0558410942,-1.3333115786|H,-1.4883805614,-2.5394064416,-0 .377404004|C,-0.5671731188,2.6980320409,1.5012264506|H,0.4718609808,2. 7018945096,1.7709644206|H,-1.0134992362,3.6576885684,1.3140038025||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1 .176e-005|Dipole=-0.1313772,-0.0226739,-0.013409|Quadrupole=0.7351757, 0.8956513,-1.630827,-0.5740859,-0.6932183,-1.0292298|PG=C01 [X(C6H10)] ||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 11:20:33 2016.