Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3228. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.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 -6.94045 -1.69512 -0.00039 H -6.40728 -2.62282 -0.00039 H -8.01045 -1.69512 -0.00039 C -6.26517 -0.52014 -0.00039 H -6.79834 0.40756 -0.00039 C -4.72517 -0.52014 -0.00039 H -4.19201 -1.44785 -0.00039 C -4.04293 0.6508 -0.00039 H -4.57057 1.58166 -0.00039 C -2.50296 0.64165 -0.00039 H -1.97532 -0.2892 -0.00039 C -1.81377 1.80852 -0.00039 H -2.33587 2.7425 -0.00039 H -0.74384 1.79581 -0.00039 H -3.50515 1.57481 0.04333 H -5.2444 -1.4547 -0.04416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,16) 1.07 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.54 estimate D2E/DX2 ! ! R11 R(8,15) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.3552 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(4,6,16) 60.9708 estimate D2E/DX2 ! ! A10 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A11 A(7,6,16) 58.9713 estimate D2E/DX2 ! ! A12 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A13 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A14 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A15 A(9,8,15) 59.7737 estimate D2E/DX2 ! ! A16 A(10,8,15) 60.1682 estimate D2E/DX2 ! ! A17 A(8,10,11) 119.8865 estimate D2E/DX2 ! ! A18 A(8,10,12) 120.2269 estimate D2E/DX2 ! ! A19 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A20 A(10,12,13) 120.2269 estimate D2E/DX2 ! ! A21 A(10,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A23 L(8,6,16,4,-1) 181.1977 estimate D2E/DX2 ! ! A24 L(6,8,15,9,-1) 180.0006 estimate D2E/DX2 ! ! A25 L(8,6,16,4,-2) 177.3181 estimate D2E/DX2 ! ! A26 L(6,8,15,9,-2) 177.2896 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,16) 2.6819 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(5,4,6,16) -177.3181 estimate D2E/DX2 ! ! D11 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D13 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D15 D(6,8,10,11) 0.0 estimate D2E/DX2 ! ! D16 D(6,8,10,12) 180.0 estimate D2E/DX2 ! ! D17 D(9,8,10,11) 180.0 estimate D2E/DX2 ! ! D18 D(9,8,10,12) 0.0 estimate D2E/DX2 ! ! D19 D(15,8,10,11) 177.3004 estimate D2E/DX2 ! ! D20 D(15,8,10,12) -2.6996 estimate D2E/DX2 ! ! D21 D(8,10,12,13) 0.0 estimate D2E/DX2 ! ! D22 D(8,10,12,14) 180.0 estimate D2E/DX2 ! ! D23 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D24 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.940448 -1.695120 -0.000386 2 1 0 -6.407285 -2.622825 -0.000386 3 1 0 -8.010448 -1.695120 -0.000386 4 6 0 -6.265174 -0.520142 -0.000386 5 1 0 -6.798338 0.407562 -0.000386 6 6 0 -4.725174 -0.520142 -0.000386 7 1 0 -4.192010 -1.447847 -0.000386 8 6 0 -4.042931 0.650802 -0.000386 9 1 0 -4.570573 1.581658 -0.000386 10 6 0 -2.502958 0.641652 -0.000386 11 1 0 -1.975315 -0.289204 -0.000386 12 6 0 -1.813769 1.808523 -0.000386 13 1 0 -2.335872 2.742497 -0.000386 14 1 0 -0.743845 1.795808 -0.000386 15 1 0 -3.505154 1.574807 0.043332 16 1 0 -5.244398 -1.454696 -0.044162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 C 3.728131 4.038168 4.609181 2.511867 2.766123 9 H 4.043956 4.588157 4.750791 2.699859 2.518221 10 C 5.015160 5.089261 5.982721 3.937517 4.301754 11 H 5.160343 5.008806 6.196727 4.296070 4.873092 12 C 6.209537 6.382572 7.118591 5.023712 5.177703 13 H 6.394886 6.735212 7.203698 5.107273 5.036420 14 H 7.112276 7.183235 8.061644 5.987379 6.211611 15 H 4.742950 5.103370 5.567047 3.465319 3.494199 16 H 1.713566 1.648862 2.776825 1.384663 2.425830 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 C 2.507591 2.686802 1.540000 2.271265 0.000000 11 H 2.759539 2.501238 2.271265 3.199295 1.070000 12 C 3.728131 4.032366 2.511867 2.766123 1.355200 13 H 4.043956 4.583038 2.699859 2.518221 2.107479 14 H 4.605932 4.734041 3.492135 3.832716 2.103938 15 H 2.424701 3.100020 1.070000 1.066337 1.370068 16 H 1.070000 1.053320 2.424575 3.110531 3.451389 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 3.053066 1.070000 0.000000 14 H 2.421527 1.070000 1.852234 0.000000 15 H 2.411816 1.708016 1.653068 2.770484 0.000000 16 H 3.470906 4.734947 5.106650 5.551817 3.494354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099442 -0.163305 0.002499 2 1 0 -3.128309 -1.232907 0.006921 3 1 0 -4.012425 0.394690 0.000738 4 6 0 -1.910518 0.487091 -0.000880 5 1 0 -1.881651 1.556693 -0.005303 6 6 0 -0.596505 -0.316005 0.001654 7 1 0 -0.625372 -1.385606 0.006077 8 6 0 0.596262 0.327317 -0.001698 9 1 0 0.631484 1.396728 -0.006124 10 6 0 1.905481 -0.483572 0.000871 11 1 0 1.870260 -1.552983 0.005297 12 6 0 3.102049 0.152652 -0.002454 13 1 0 3.143624 1.221834 -0.006882 14 1 0 4.008338 -0.416153 -0.000644 15 1 0 1.537011 0.835456 0.039374 16 1 0 -1.526924 -0.842820 -0.039405 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6843428 1.2907278 1.2212609 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 214.8522376209 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= 2.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722019. 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) = -231.055438660 A.U. after 18 cycles NFock= 18 Conv=0.21D-08 -V/T= 1.9990 ********************************************************************** 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 -- -11.23129 -11.23027 -11.16697 -11.16638 -11.13324 Alpha occ. eigenvalues -- -11.13291 -1.17974 -1.14217 -0.98520 -0.93482 Alpha occ. eigenvalues -- -0.80743 -0.80187 -0.74837 -0.65251 -0.60250 Alpha occ. eigenvalues -- -0.59881 -0.56332 -0.53132 -0.50257 -0.49427 Alpha occ. eigenvalues -- -0.42164 -0.32516 -0.15339 Alpha virt. eigenvalues -- 0.14410 0.17719 0.20704 0.22190 0.22839 Alpha virt. eigenvalues -- 0.27263 0.29885 0.33863 0.35423 0.38779 Alpha virt. eigenvalues -- 0.40177 0.40184 0.47838 0.52621 0.55385 Alpha virt. eigenvalues -- 0.60425 0.74125 0.87207 0.90321 0.96205 Alpha virt. eigenvalues -- 0.98538 0.99186 1.04386 1.05346 1.07006 Alpha virt. eigenvalues -- 1.09250 1.09865 1.11881 1.12627 1.19237 Alpha virt. eigenvalues -- 1.23936 1.29218 1.32356 1.32568 1.33349 Alpha virt. eigenvalues -- 1.36450 1.37075 1.37484 1.45032 1.49387 Alpha virt. eigenvalues -- 1.53373 1.53935 1.61096 1.67526 1.73759 Alpha virt. eigenvalues -- 1.77721 1.78954 1.85037 2.02706 2.16304 Alpha virt. eigenvalues -- 2.33480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.503930 0.396349 0.404669 0.431947 -0.025300 -0.173377 2 H 0.396349 0.487051 -0.013002 -0.077017 0.001585 -0.009514 3 H 0.404669 -0.013002 0.428645 -0.043124 -0.002590 0.003911 4 C 0.431947 -0.077017 -0.043124 5.364951 0.395279 0.329554 5 H -0.025300 0.001585 -0.002590 0.395279 0.363133 -0.012603 6 C -0.173377 -0.009514 0.003911 0.329554 -0.012603 5.999746 7 H 0.006102 0.000345 -0.000082 -0.067150 0.000512 0.299268 8 C 0.002524 -0.000215 -0.000025 -0.049946 -0.004551 0.220454 9 H 0.000090 0.000003 -0.000004 -0.001495 0.000775 0.000199 10 C -0.000015 0.000000 0.000000 0.000897 0.000030 -0.052953 11 H -0.000003 0.000000 0.000000 0.000034 0.000001 -0.004837 12 C 0.000000 0.000000 0.000000 -0.000016 -0.000002 0.002700 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000219 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000025 15 H -0.000013 -0.000002 0.000000 -0.000503 -0.000005 -0.019015 16 H 0.048012 0.029494 -0.001605 -0.059498 0.001779 0.147996 7 8 9 10 11 12 1 C 0.006102 0.002524 0.000090 -0.000015 -0.000003 0.000000 2 H 0.000345 -0.000215 0.000003 0.000000 0.000000 0.000000 3 H -0.000082 -0.000025 -0.000004 0.000000 0.000000 0.000000 4 C -0.067150 -0.049946 -0.001495 0.000897 0.000034 -0.000016 5 H 0.000512 -0.004551 0.000775 0.000030 0.000001 -0.000002 6 C 0.299268 0.220454 0.000199 -0.052953 -0.004837 0.002700 7 H 0.406380 -0.001181 0.001074 -0.001404 0.000771 0.000095 8 C -0.001181 5.993761 0.303392 0.326070 -0.012148 -0.171465 9 H 0.001074 0.303392 0.404702 -0.067415 0.000500 0.006366 10 C -0.001404 0.326070 -0.067415 5.379536 0.394880 0.427253 11 H 0.000771 -0.012148 0.000500 0.394880 0.361889 -0.025482 12 C 0.000095 -0.171465 0.006366 0.427253 -0.025482 5.507248 13 H 0.000003 -0.009104 0.000438 -0.077435 0.001591 0.396750 14 H -0.000004 0.003851 -0.000083 -0.043044 -0.002624 0.404852 15 H 0.000822 0.147619 0.052785 -0.053811 0.001749 0.046844 16 H 0.056863 -0.019117 0.000839 -0.000572 -0.000007 -0.000012 13 14 15 16 1 C 0.000000 0.000000 -0.000013 0.048012 2 H 0.000000 0.000000 -0.000002 0.029494 3 H 0.000000 0.000000 0.000000 -0.001605 4 C 0.000000 0.000000 -0.000503 -0.059498 5 H 0.000000 0.000000 -0.000005 0.001779 6 C -0.000219 -0.000025 -0.019015 0.147996 7 H 0.000003 -0.000004 0.000822 0.056863 8 C -0.009104 0.003851 0.147619 -0.019117 9 H 0.000438 -0.000083 0.052785 0.000839 10 C -0.077435 -0.043044 -0.053811 -0.000572 11 H 0.001591 -0.002624 0.001749 -0.000007 12 C 0.396750 0.404852 0.046844 -0.000012 13 H 0.485936 -0.012948 0.029156 -0.000002 14 H -0.012948 0.428261 -0.001596 0.000000 15 H 0.029156 -0.001596 0.229217 0.000324 16 H -0.000002 0.000000 0.000324 0.233144 Mulliken charges: 1 1 C -0.594918 2 H 0.184924 3 H 0.223206 4 C -0.223912 5 H 0.281955 6 C -0.731284 7 H 0.297587 8 C -0.729919 9 H 0.297834 10 C -0.232017 11 H 0.283687 12 C -0.595132 13 H 0.185836 14 H 0.223360 15 H 0.566430 16 H 0.562363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.186788 4 C 0.058043 6 C 0.128666 8 C 0.134345 10 C 0.051670 12 C -0.185936 Electronic spatial extent (au): = 969.1870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0160 Y= -0.0350 Z= -0.0002 Tot= 0.0384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9901 YY= -29.3825 ZZ= -48.9615 XY= 0.7460 XZ= 0.3007 YZ= 0.1529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5454 YY= 12.0622 ZZ= -7.5168 XY= 0.7460 XZ= 0.3007 YZ= 0.1529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0261 YYY= -0.0562 ZZZ= 0.0001 XYY= 0.0377 XXY= 0.1286 XXZ= 0.0063 XZZ= -0.0069 YZZ= -0.0116 YYZ= -0.0004 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.3849 YYYY= -86.8777 ZZZZ= -54.1108 XXXY= -26.4481 XXXZ= -0.0123 YYYX= -1.5259 YYYZ= 0.3014 ZZZX= 0.2947 ZZZY= 0.1295 XXYY= -188.2425 XXZZ= -255.2710 YYZZ= -29.1108 XXYZ= -0.0908 YYXZ= 0.2282 ZZXY= -1.1963 N-N= 2.148522376209D+02 E-N=-9.660901391754D+02 KE= 2.312870359392D+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 -0.034900172 0.017643388 0.000154044 2 1 -0.005433024 -0.012405432 0.000266379 3 1 0.002123544 -0.007103978 -0.000152873 4 6 0.027637419 -0.035701082 0.010314099 5 1 0.013160578 0.003907147 -0.001491586 6 6 -0.104465419 0.020714476 0.015665731 7 1 0.025428264 -0.020055446 0.010697147 8 6 0.100587619 -0.018871411 -0.015742601 9 1 -0.025468641 0.018610005 -0.010470008 10 6 -0.024946787 0.035928069 -0.010272370 11 1 -0.013814357 -0.004044864 0.001545290 12 6 0.034639392 -0.016776338 -0.000213183 13 1 0.005621858 0.012238083 -0.000302172 14 1 -0.002081913 0.006990661 0.000170886 15 1 0.002533361 0.035585803 0.022437838 16 1 -0.000621722 -0.036659081 -0.022606620 ------------------------------------------------------------------- Cartesian Forces: Max 0.104465419 RMS 0.027483481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098988241 RMS 0.022660481 Search for a local minimum. Step number 1 out of a maximum of 75 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 0.00353 0.00353 0.01215 Eigenvalues --- 0.01219 0.01391 0.01395 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09007 0.09008 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19738 0.19741 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-9.67839282D-02 EMin= 2.36824103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.10598277 RMS(Int)= 0.00338545 Iteration 2 RMS(Cart)= 0.00465094 RMS(Int)= 0.00063959 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00063955 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00805 0.00000 0.00947 0.00947 2.03148 R2 2.02201 -0.00212 0.00000 -0.00250 -0.00250 2.01951 R3 2.56096 0.02066 0.00000 0.01793 0.01793 2.57888 R4 2.02201 -0.00317 0.00000 -0.00373 -0.00373 2.01828 R5 2.91018 -0.00259 0.00000 -0.00374 -0.00374 2.90644 R6 2.02201 0.03006 0.00000 0.03537 0.03537 2.05738 R7 2.56096 0.09899 0.00000 0.08590 0.08590 2.64686 R8 2.02201 0.03325 0.00000 0.03912 0.03912 2.06113 R9 2.02201 0.02875 0.00000 0.03383 0.03383 2.05584 R10 2.91018 -0.00079 0.00000 -0.00114 -0.00114 2.90904 R11 2.02201 0.03292 0.00000 0.03874 0.03874 2.06075 R12 2.02201 -0.00329 0.00000 -0.00388 -0.00388 2.01813 R13 2.56096 0.02153 0.00000 0.01868 0.01868 2.57964 R14 2.02201 0.00794 0.00000 0.00934 0.00934 2.03135 R15 2.02201 -0.00216 0.00000 -0.00255 -0.00255 2.01946 A1 2.09241 -0.01213 0.00000 -0.02607 -0.02607 2.06634 A2 2.09836 0.00989 0.00000 0.02127 0.02127 2.11962 A3 2.09241 0.00224 0.00000 0.00480 0.00480 2.09722 A4 2.09836 -0.02104 0.00000 -0.03116 -0.03116 2.06720 A5 2.09241 0.06908 0.00000 0.12037 0.12037 2.21279 A6 2.09241 -0.04805 0.00000 -0.08921 -0.08922 2.00320 A7 2.09241 0.01094 0.00000 0.02432 0.02308 2.11550 A8 2.09836 0.00498 0.00000 0.01654 0.01648 2.11483 A9 1.06414 0.01420 0.00000 0.04136 0.04254 1.10668 A10 2.09241 -0.01592 0.00000 -0.04086 -0.03980 2.05262 A11 1.02924 -0.00249 0.00000 -0.01281 -0.01049 1.01875 A12 2.09836 -0.01682 0.00000 -0.04246 -0.04255 2.05581 A13 2.09241 0.00586 0.00000 0.01796 0.01894 2.11135 A14 2.09241 0.01095 0.00000 0.02450 0.02336 2.11578 A15 1.04325 -0.00116 0.00000 -0.00973 -0.00852 1.03472 A16 1.05013 0.01287 0.00000 0.03835 0.04036 1.09049 A17 2.09241 -0.04852 0.00000 -0.09032 -0.09032 2.00209 A18 2.09836 0.06872 0.00000 0.11973 0.11973 2.21809 A19 2.09241 -0.02019 0.00000 -0.02941 -0.02942 2.06300 A20 2.09836 0.00997 0.00000 0.02143 0.02143 2.11979 A21 2.09241 0.00206 0.00000 0.00442 0.00442 2.09684 A22 2.09241 -0.01203 0.00000 -0.02585 -0.02585 2.06656 A23 3.16250 0.01918 0.00000 0.05790 0.05901 3.22151 A24 3.14160 -0.01797 0.00000 -0.05218 -0.05107 3.09053 A25 3.09478 -0.01400 0.00000 -0.07803 -0.07781 3.01697 A26 3.09429 -0.01422 0.00000 -0.07816 -0.07984 3.01444 D1 3.14159 0.00000 0.00000 -0.00012 -0.00014 3.14145 D2 0.00000 0.00046 0.00000 0.00220 0.00222 0.00222 D3 0.00000 -0.00010 0.00000 -0.00056 -0.00058 -0.00058 D4 3.14159 0.00036 0.00000 0.00176 0.00178 -3.13981 D5 0.00000 -0.00738 0.00000 -0.03955 -0.03966 -0.03966 D6 3.14159 -0.00273 0.00000 -0.01586 -0.01567 3.12592 D7 0.04681 0.01127 0.00000 0.06217 0.06214 0.10895 D8 3.14159 -0.00693 0.00000 -0.03724 -0.03737 3.10422 D9 0.00000 -0.00228 0.00000 -0.01354 -0.01339 -0.01339 D10 -3.09478 0.01173 0.00000 0.06449 0.06442 -3.03036 D11 0.00000 -0.00478 0.00000 -0.02396 -0.02362 -0.02362 D12 3.14159 0.00002 0.00000 -0.00019 0.00002 -3.14157 D13 3.14159 -0.00013 0.00000 -0.00026 -0.00047 3.14112 D14 0.00000 0.00467 0.00000 0.02351 0.02317 0.02317 D15 0.00000 0.00211 0.00000 0.01276 0.01189 0.01189 D16 3.14159 0.00256 0.00000 0.01503 0.01413 -3.12746 D17 3.14159 0.00689 0.00000 0.03645 0.03634 -3.10525 D18 0.00000 0.00734 0.00000 0.03872 0.03858 0.03858 D19 3.09448 -0.01167 0.00000 -0.06377 -0.06274 3.03173 D20 -0.04712 -0.01122 0.00000 -0.06149 -0.06050 -0.10762 D21 0.00000 -0.00049 0.00000 -0.00231 -0.00233 -0.00233 D22 3.14159 -0.00037 0.00000 -0.00180 -0.00182 3.13977 D23 3.14159 -0.00004 0.00000 -0.00004 -0.00002 3.14157 D24 0.00000 0.00007 0.00000 0.00047 0.00049 0.00049 Item Value Threshold Converged? Maximum Force 0.098988 0.000450 NO RMS Force 0.022660 0.000300 NO Maximum Displacement 0.349462 0.001800 NO RMS Displacement 0.104916 0.001200 NO Predicted change in Energy=-4.415174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.030862 -1.736616 0.003080 2 1 0 -6.592212 -2.718060 0.000870 3 1 0 -8.096516 -1.656286 0.002175 4 6 0 -6.258436 -0.611580 0.007462 5 1 0 -6.744732 0.339310 0.009381 6 6 0 -4.721666 -0.549564 0.007135 7 1 0 -4.120462 -1.456634 0.040059 8 6 0 -4.045606 0.677053 -0.006809 9 1 0 -4.643453 1.585347 -0.040142 10 6 0 -2.507252 0.733768 -0.007098 11 1 0 -2.025357 -0.219276 -0.007559 12 6 0 -1.724743 1.852308 -0.004386 13 1 0 -2.154567 2.837577 -0.003819 14 1 0 -0.659896 1.762215 -0.003238 15 1 0 -3.577478 1.656206 0.099504 16 1 0 -5.170453 -1.537554 -0.102849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075012 0.000000 3 H 1.068678 1.841276 0.000000 4 C 1.364686 2.132770 2.114232 0.000000 5 H 2.095561 3.061183 2.410347 1.068026 0.000000 6 C 2.596439 2.863801 3.551685 1.538021 2.209729 7 H 2.924070 2.775298 3.981243 2.299154 3.180118 8 C 3.838964 4.244060 4.674871 2.560740 2.720223 9 H 4.091091 4.724262 4.736414 2.727072 2.443448 10 C 5.154216 5.348090 6.078841 3.985166 4.255832 11 H 5.230441 5.205781 6.238915 4.251245 4.752348 12 C 6.405882 6.676866 7.273909 5.159966 5.243057 13 H 6.685921 7.110402 7.449939 5.360834 5.226005 14 H 7.268498 7.434060 8.184710 6.081008 6.249004 15 H 4.842149 5.313432 5.603908 3.512672 3.431303 16 H 1.874025 1.850878 2.930353 1.432935 2.452258 6 7 8 9 10 6 C 0.000000 7 H 1.088718 0.000000 8 C 1.400657 2.135514 0.000000 9 H 2.136866 3.087653 1.087902 0.000000 10 C 2.559447 2.720759 1.539399 2.299920 0.000000 11 H 2.716503 2.433678 2.210161 3.179961 1.067949 12 C 3.840659 4.085406 2.601468 2.931111 1.365086 13 H 4.250040 4.723020 2.871220 2.786387 2.133169 14 H 4.673585 4.726350 3.555365 3.987652 2.114342 15 H 2.486588 3.160402 1.090499 1.077416 1.416912 16 H 1.090702 1.062756 2.485756 3.167676 3.501529 11 12 13 14 15 11 H 0.000000 12 C 2.093284 0.000000 13 H 3.059584 1.074944 0.000000 14 H 2.406409 1.068652 1.841316 0.000000 15 H 2.436796 1.865978 1.852292 2.921314 0.000000 16 H 3.411534 4.834643 5.314804 5.589590 3.574720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199595 -0.123486 0.001697 2 1 0 -3.346439 -1.188415 0.005535 3 1 0 -4.061490 0.508322 -0.003478 4 6 0 -1.949002 0.422757 0.003821 5 1 0 -1.858755 1.486955 -0.000344 6 6 0 -0.611995 -0.337437 0.008848 7 1 0 -0.581573 -1.425022 0.048078 8 6 0 0.610556 0.345878 -0.008166 9 1 0 0.583630 1.432724 -0.047800 10 6 0 1.946103 -0.419652 -0.003072 11 1 0 1.850980 -1.483342 0.002544 12 6 0 3.201818 0.115736 -0.002551 13 1 0 3.358177 1.179233 -0.008018 14 1 0 4.057864 -0.523929 0.002907 15 1 0 1.525666 0.929855 0.095431 16 1 0 -1.515363 -0.939163 -0.098310 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9585203 1.2205362 1.1615086 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 211.1845616218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000605 0.000027 0.001596 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721848. 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) = -231.102843091 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0008 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 -0.000636220 0.022352299 -0.000131277 2 1 -0.003852608 -0.004632821 0.000106554 3 1 0.000497209 -0.002628182 -0.000203106 4 6 0.008048431 -0.027346192 0.027389014 5 1 0.006959191 0.004391145 -0.003633681 6 6 -0.080155381 0.010923114 0.037516393 7 1 0.020407663 -0.009508592 0.031746864 8 6 0.076826139 -0.010403629 -0.037522065 9 1 -0.020251895 0.008600381 -0.029955882 10 6 -0.006353062 0.028115543 -0.026349194 11 1 -0.007661912 -0.004461159 0.003714229 12 6 0.000488025 -0.021632945 0.000006287 13 1 0.003950598 0.004562331 -0.000294715 14 1 -0.000509592 0.002557808 0.000329627 15 1 -0.005063841 0.022696671 0.055603094 16 1 0.007307253 -0.023585773 -0.058322144 ------------------------------------------------------------------- Cartesian Forces: Max 0.080155381 RMS 0.025094124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046640592 RMS 0.016786668 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.74D-02 DEPred=-4.42D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0098D+00 Trust test= 1.07D+00 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18766909 RMS(Int)= 0.01381997 Iteration 2 RMS(Cart)= 0.02469268 RMS(Int)= 0.00381937 Iteration 3 RMS(Cart)= 0.00048579 RMS(Int)= 0.00381128 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00381128 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00381128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 0.00266 0.01894 0.00000 0.01894 2.05042 R2 2.01951 -0.00069 -0.00500 0.00000 -0.00500 2.01451 R3 2.57888 -0.01018 0.03585 0.00000 0.03585 2.61473 R4 2.01828 0.00073 -0.00746 0.00000 -0.00746 2.01082 R5 2.90644 -0.01068 -0.00748 0.00000 -0.00748 2.89896 R6 2.05738 0.02015 0.07074 0.00000 0.07074 2.12812 R7 2.64686 0.04664 0.17180 0.00000 0.17180 2.81866 R8 2.06113 0.02424 0.07824 0.00000 0.07824 2.13937 R9 2.05584 0.01923 0.06766 0.00000 0.06766 2.12350 R10 2.90904 -0.00974 -0.00227 0.00000 -0.00227 2.90677 R11 2.06075 0.02363 0.07748 0.00000 0.07748 2.13822 R12 2.01813 0.00052 -0.00775 0.00000 -0.00775 2.01038 R13 2.57964 -0.00964 0.03736 0.00000 0.03736 2.61700 R14 2.03135 0.00260 0.01868 0.00000 0.01868 2.05003 R15 2.01946 -0.00072 -0.00509 0.00000 -0.00509 2.01436 A1 2.06634 -0.00540 -0.05215 0.00000 -0.05215 2.01419 A2 2.11962 0.00558 0.04254 0.00000 0.04254 2.16216 A3 2.09722 -0.00018 0.00961 0.00000 0.00961 2.10683 A4 2.06720 -0.00658 -0.06232 0.00000 -0.06232 2.00488 A5 2.21279 0.02970 0.24074 0.00000 0.24074 2.45353 A6 2.00320 -0.02312 -0.17843 0.00000 -0.17843 1.82477 A7 2.11550 0.01248 0.04617 0.00000 0.03883 2.15433 A8 2.11483 -0.00131 0.03295 0.00000 0.03259 2.14742 A9 1.10668 0.02019 0.08507 0.00000 0.09210 1.19878 A10 2.05262 -0.01145 -0.07960 0.00000 -0.07318 1.97944 A11 1.01875 -0.00061 -0.02098 0.00000 -0.00643 1.01232 A12 2.05581 -0.01369 -0.08510 0.00000 -0.08590 1.96991 A13 2.11135 0.00116 0.03787 0.00000 0.04339 2.15475 A14 2.11578 0.01227 0.04673 0.00000 0.04054 2.15632 A15 1.03472 0.00115 -0.01705 0.00000 -0.00920 1.02552 A16 1.09049 0.01740 0.08071 0.00000 0.09154 1.18203 A17 2.00209 -0.02383 -0.18064 0.00000 -0.18064 1.82145 A18 2.21809 0.02980 0.23947 0.00000 0.23946 2.45755 A19 2.06300 -0.00597 -0.05883 0.00000 -0.05883 2.00417 A20 2.11979 0.00569 0.04286 0.00000 0.04286 2.16265 A21 2.09684 -0.00031 0.00884 0.00000 0.00884 2.10568 A22 2.06656 -0.00537 -0.05171 0.00000 -0.05171 2.01485 A23 3.22151 0.01888 0.11803 0.00000 0.12469 3.34620 A24 3.09053 -0.01254 -0.10214 0.00000 -0.09510 2.99544 A25 3.01697 -0.03874 -0.15563 0.00000 -0.15356 2.86341 A26 3.01444 -0.03876 -0.15969 0.00000 -0.16841 2.84604 D1 3.14145 -0.00066 -0.00028 0.00000 -0.00035 3.14110 D2 0.00222 0.00087 0.00444 0.00000 0.00451 0.00673 D3 -0.00058 -0.00059 -0.00116 0.00000 -0.00123 -0.00181 D4 -3.13981 0.00094 0.00356 0.00000 0.00362 -3.13619 D5 -0.03966 -0.02201 -0.07932 0.00000 -0.07883 -0.11849 D6 3.12592 -0.00788 -0.03135 0.00000 -0.03049 3.09543 D7 0.10895 0.03086 0.12428 0.00000 0.12307 0.23202 D8 3.10422 -0.02054 -0.07475 0.00000 -0.07435 3.02986 D9 -0.01339 -0.00642 -0.02678 0.00000 -0.02601 -0.03940 D10 -3.03036 0.03232 0.12885 0.00000 0.12755 -2.90281 D11 -0.02362 -0.01303 -0.04724 0.00000 -0.04453 -0.06815 D12 -3.14157 -0.00066 0.00004 0.00000 0.00101 -3.14057 D13 3.14112 0.00029 -0.00094 0.00000 -0.00191 3.13921 D14 0.02317 0.01266 0.04634 0.00000 0.04362 0.06679 D15 0.01189 0.00545 0.02378 0.00000 0.01892 0.03081 D16 -3.12746 0.00690 0.02826 0.00000 0.02331 -3.10415 D17 -3.10525 0.01861 0.07268 0.00000 0.07096 -3.03430 D18 0.03858 0.02005 0.07717 0.00000 0.07534 0.11393 D19 3.03173 -0.02987 -0.12548 0.00000 -0.11875 2.91298 D20 -0.10762 -0.02843 -0.12100 0.00000 -0.11437 -0.22198 D21 -0.00233 -0.00102 -0.00467 0.00000 -0.00474 -0.00707 D22 3.13977 -0.00104 -0.00365 0.00000 -0.00372 3.13605 D23 3.14157 0.00049 -0.00005 0.00000 0.00002 -3.14159 D24 0.00049 0.00047 0.00097 0.00000 0.00104 0.00153 Item Value Threshold Converged? Maximum Force 0.046641 0.000450 NO RMS Force 0.016787 0.000300 NO Maximum Displacement 0.684766 0.001800 NO RMS Displacement 0.200358 0.001200 NO Predicted change in Energy=-6.030593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.187983 -1.797484 0.010889 2 1 0 -6.954575 -2.857090 0.003346 3 1 0 -8.226763 -1.557980 0.009848 4 6 0 -6.232136 -0.797121 0.022732 5 1 0 -6.620978 0.193348 0.028625 6 6 0 -4.709128 -0.613293 0.023765 7 1 0 -3.981198 -1.466755 0.123460 8 6 0 -4.051509 0.724845 -0.017573 9 1 0 -4.785809 1.569305 -0.119586 10 6 0 -2.525780 0.920296 -0.018231 11 1 0 -2.133091 -0.068422 -0.016146 12 6 0 -1.572374 1.924704 -0.014755 13 1 0 -1.808675 2.983485 -0.016225 14 1 0 -0.533166 1.687430 -0.011750 15 1 0 -3.755642 1.791408 0.217358 16 1 0 -4.994886 -1.678464 -0.231995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085035 0.000000 3 H 1.066033 1.818293 0.000000 4 C 1.383658 2.183064 2.134856 0.000000 5 H 2.070078 3.068729 2.376142 1.064078 0.000000 6 C 2.747216 3.174441 3.642304 1.534062 2.075057 7 H 3.225759 3.284574 4.248064 2.350591 3.119836 8 C 4.024974 4.610692 4.758653 2.659537 2.624269 9 H 4.137962 4.930682 4.651540 2.777064 2.298492 10 C 5.396601 5.820939 6.216417 4.085128 4.159482 11 H 5.342501 5.569898 6.273141 4.163494 4.495738 12 C 6.737240 7.199581 7.510698 5.396583 5.337403 13 H 7.196899 7.784150 7.862407 5.819064 5.562835 14 H 7.512105 7.866854 8.350125 6.217109 6.268602 15 H 4.970286 5.646903 5.590383 3.587671 3.286269 16 H 2.209713 2.298896 3.243151 1.540272 2.493146 6 7 8 9 10 6 C 0.000000 7 H 1.126153 0.000000 8 C 1.491570 2.197258 0.000000 9 H 2.188643 3.150258 1.123706 0.000000 10 C 2.668457 2.799345 1.538197 2.353553 0.000000 11 H 2.633334 2.321708 2.075958 3.119256 1.063848 12 C 4.035113 4.162154 2.754230 3.234727 1.384858 13 H 4.620719 4.954191 3.183044 3.297563 2.184261 14 H 4.767940 4.675050 3.647650 4.255650 2.135193 15 H 2.594070 3.267311 1.131498 1.106393 1.525417 16 H 1.132105 1.094867 2.590720 3.256432 3.591063 11 12 13 14 15 11 H 0.000000 12 C 2.070496 0.000000 13 H 3.069101 1.084831 0.000000 14 H 2.375457 1.065956 1.818434 0.000000 15 H 2.479146 2.199614 2.294840 3.232283 0.000000 16 H 3.290699 4.974294 5.650865 5.593273 3.711827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.366799 -0.043120 -0.000533 2 1 0 -3.743706 -1.060588 0.000714 3 1 0 -4.110866 0.720208 -0.011599 4 6 0 -2.021765 0.281256 0.012598 5 1 0 -1.812978 1.324643 0.008882 6 6 0 -0.641433 -0.387984 0.024850 7 1 0 -0.491272 -1.498530 0.136021 8 6 0 0.635693 0.381259 -0.019823 9 1 0 0.475313 1.487656 -0.133306 10 6 0 2.024607 -0.279694 -0.009315 11 1 0 1.819978 -1.323611 0.002397 12 6 0 3.369805 0.049320 -0.004597 13 1 0 3.743863 1.067570 -0.014875 14 1 0 4.115432 -0.712344 0.008421 15 1 0 1.460738 1.120520 0.210573 16 1 0 -1.457153 -1.131748 -0.226301 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8775152 1.1125865 1.0673897 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 205.0410888230 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= 6.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001731 0.000087 0.001761 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721193. 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) = -231.166265373 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0035 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 0.050698128 0.016720604 -0.000642425 2 1 0.001078554 0.007210021 0.001411994 3 1 -0.000793175 0.005877956 -0.001774421 4 6 -0.031303181 0.000722805 0.046082964 5 1 -0.008757904 0.006763008 -0.005519183 6 6 -0.029116597 -0.025553434 0.052083484 7 1 0.005866915 0.011643348 0.056392555 8 6 0.028351847 0.021947772 -0.052418881 9 1 -0.005179842 -0.010059169 -0.053321042 10 6 0.030507631 0.000775877 -0.044345369 11 1 0.007974486 -0.006728316 0.005749696 12 6 -0.050809158 -0.017098628 0.000673854 13 1 -0.001036451 -0.007167058 -0.001451115 14 1 0.000811273 -0.005858888 0.001925356 15 1 -0.018086309 -0.001799025 0.088981580 16 1 0.019793783 0.002603128 -0.093829046 ------------------------------------------------------------------- Cartesian Forces: Max 0.093829046 RMS 0.030354364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070542367 RMS 0.025459722 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.614 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.01756. Iteration 1 RMS(Cart)= 0.17828923 RMS(Int)= 0.01493842 Iteration 2 RMS(Cart)= 0.02780638 RMS(Int)= 0.00494949 Iteration 3 RMS(Cart)= 0.00057379 RMS(Int)= 0.00494026 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00494026 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00494026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00682 0.01927 0.00000 0.01927 2.06969 R2 2.01451 0.00210 -0.00509 0.00000 -0.00509 2.00943 R3 2.61473 -0.05676 0.03648 0.00000 0.03648 2.65122 R4 2.01082 0.00946 -0.00759 0.00000 -0.00759 2.00322 R5 2.89896 -0.01534 -0.00761 0.00000 -0.00761 2.89134 R6 2.12812 -0.00004 0.07198 0.00000 0.07198 2.20010 R7 2.81866 -0.02510 0.17482 0.00000 0.17482 2.99348 R8 2.13937 0.01375 0.07961 0.00000 0.07961 2.21898 R9 2.12350 0.00067 0.06885 0.00000 0.06885 2.19234 R10 2.90677 -0.01702 -0.00231 0.00000 -0.00231 2.90446 R11 2.13822 0.01205 0.07884 0.00000 0.07884 2.21706 R12 2.01038 0.00921 -0.00789 0.00000 -0.00789 2.00249 R13 2.61700 -0.05698 0.03802 0.00000 0.03802 2.65502 R14 2.05003 -0.00677 0.01901 0.00000 0.01901 2.06905 R15 2.01436 0.00210 -0.00518 0.00000 -0.00518 2.00918 A1 2.01419 0.00550 -0.05306 0.00000 -0.05306 1.96113 A2 2.16216 0.00014 0.04328 0.00000 0.04328 2.20545 A3 2.10683 -0.00564 0.00978 0.00000 0.00978 2.11660 A4 2.00488 0.00844 -0.06341 0.00000 -0.06341 1.94146 A5 2.45353 -0.02834 0.24497 0.00000 0.24497 2.69849 A6 1.82477 0.01989 -0.18157 0.00000 -0.18157 1.64320 A7 2.15433 0.01448 0.03951 0.00000 0.03062 2.18495 A8 2.14742 -0.01592 0.03316 0.00000 0.03257 2.17999 A9 1.19878 0.03946 0.09372 0.00000 0.10283 1.30161 A10 1.97944 -0.00009 -0.07446 0.00000 -0.06631 1.91313 A11 1.01232 0.00619 -0.00654 0.00000 0.01380 1.02612 A12 1.96991 -0.00772 -0.08741 0.00000 -0.08895 1.88096 A13 2.15475 -0.00910 0.04416 0.00000 0.05065 2.20540 A14 2.15632 0.01547 0.04126 0.00000 0.03456 2.19088 A15 1.02552 0.00744 -0.00936 0.00000 0.00147 1.02700 A16 1.18203 0.03289 0.09315 0.00000 0.10589 1.28792 A17 1.82145 0.01884 -0.18382 0.00000 -0.18382 1.63763 A18 2.45755 -0.02780 0.24367 0.00000 0.24367 2.70122 A19 2.00417 0.00895 -0.05987 0.00000 -0.05987 1.94430 A20 2.16265 0.00019 0.04361 0.00000 0.04361 2.20626 A21 2.10568 -0.00566 0.00900 0.00000 0.00900 2.11468 A22 2.01485 0.00547 -0.05261 0.00000 -0.05261 1.96224 A23 3.34620 0.02354 0.12688 0.00000 0.13539 3.48160 A24 2.99544 -0.00028 -0.09677 0.00000 -0.08748 2.90795 A25 2.86341 -0.06723 -0.15625 0.00000 -0.15252 2.71090 A26 2.84604 -0.07054 -0.17137 0.00000 -0.18052 2.66551 D1 3.14110 -0.00036 -0.00036 0.00000 -0.00034 3.14076 D2 0.00673 0.00266 0.00459 0.00000 0.00457 0.01130 D3 -0.00181 0.00007 -0.00125 0.00000 -0.00124 -0.00305 D4 -3.13619 0.00309 0.00369 0.00000 0.00368 -3.13251 D5 -0.11849 -0.04027 -0.08022 0.00000 -0.07790 -0.19639 D6 3.09543 -0.01246 -0.03102 0.00000 -0.03033 3.06510 D7 0.23202 0.05477 0.12523 0.00000 0.12219 0.35420 D8 3.02986 -0.03744 -0.07566 0.00000 -0.07333 2.95654 D9 -0.03940 -0.00962 -0.02647 0.00000 -0.02575 -0.06515 D10 -2.90281 0.05761 0.12979 0.00000 0.12676 -2.77605 D11 -0.06815 -0.02282 -0.04531 0.00000 -0.04112 -0.10926 D12 -3.14057 -0.00228 0.00103 0.00000 0.00200 -3.13857 D13 3.13921 0.00183 -0.00194 0.00000 -0.00292 3.13630 D14 0.06679 0.02237 0.04439 0.00000 0.04020 0.10699 D15 0.03081 0.00755 0.01925 0.00000 0.01368 0.04449 D16 -3.10415 0.01043 0.02372 0.00000 0.01816 -3.08599 D17 -3.03430 0.03131 0.07220 0.00000 0.06869 -2.96561 D18 0.11393 0.03419 0.07666 0.00000 0.07316 0.18709 D19 2.91298 -0.04989 -0.12084 0.00000 -0.11177 2.80121 D20 -0.22198 -0.04701 -0.11637 0.00000 -0.10730 -0.32928 D21 -0.00707 -0.00277 -0.00482 0.00000 -0.00481 -0.01189 D22 3.13605 -0.00320 -0.00379 0.00000 -0.00377 3.13227 D23 -3.14159 0.00030 0.00002 0.00000 0.00001 -3.14158 D24 0.00153 -0.00013 0.00106 0.00000 0.00105 0.00258 Item Value Threshold Converged? Maximum Force 0.070542 0.000450 NO RMS Force 0.025460 0.000300 NO Maximum Displacement 0.657667 0.001800 NO RMS Displacement 0.192622 0.001200 NO Predicted change in Energy=-2.216185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.311748 -1.828700 0.020278 2 1 0 -7.302597 -2.923814 0.006825 3 1 0 -8.298446 -1.432315 0.021512 4 6 0 -6.188979 -0.987622 0.037104 5 1 0 -6.474107 0.033322 0.047232 6 6 0 -4.689422 -0.683797 0.042059 7 1 0 -3.846350 -1.468942 0.210119 8 6 0 -4.058406 0.767540 -0.026860 9 1 0 -4.922832 1.521618 -0.200222 10 6 0 -2.560220 1.110656 -0.027782 11 1 0 -2.255201 0.095875 -0.018185 12 6 0 -1.455061 1.978171 -0.027352 13 1 0 -1.487918 3.072537 -0.035816 14 1 0 -0.460548 1.602248 -0.020576 15 1 0 -3.976811 1.879145 0.339356 16 1 0 -4.785044 -1.777708 -0.373927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095235 0.000000 3 H 1.063342 1.793461 0.000000 4 C 1.402963 2.233809 2.155887 0.000000 5 H 2.041934 3.071267 2.340292 1.060060 0.000000 6 C 2.861445 3.442034 3.685886 1.530034 1.923379 7 H 3.489190 3.755479 4.456240 2.397814 3.031243 8 C 4.162562 4.914469 4.776991 2.761164 2.525902 9 H 4.120700 5.046585 4.491064 2.820592 2.163958 10 C 5.587409 6.226419 6.276653 4.192240 4.060147 11 H 5.410558 5.881781 6.233598 4.080641 4.219877 12 C 6.985365 7.630485 7.646288 5.586597 5.383199 13 H 7.611982 8.352756 8.165799 6.212099 5.840018 14 H 7.662377 8.203635 8.404939 6.286945 6.215226 15 H 4.997172 5.851482 5.453743 3.633647 3.119116 16 H 2.557779 2.792240 3.552417 1.662593 2.512000 6 7 8 9 10 6 C 0.000000 7 H 1.164245 0.000000 8 C 1.584080 2.258976 0.000000 9 H 2.230927 3.204784 1.160139 0.000000 10 C 2.785398 2.892240 1.536974 2.404279 0.000000 11 H 2.556746 2.243330 1.924254 3.030203 1.059674 12 C 4.189509 4.202052 2.871068 3.501965 1.404976 13 H 4.936167 5.123252 3.452608 3.772401 2.235816 14 H 4.807630 4.577017 3.693421 4.466627 2.156465 15 H 2.676728 3.353119 1.173217 1.146266 1.652905 16 H 1.174235 1.147864 2.669596 3.306768 3.662282 11 12 13 14 15 11 H 0.000000 12 C 2.045323 0.000000 13 H 3.074012 1.094892 0.000000 14 H 2.343064 1.063212 1.793732 0.000000 15 H 2.504362 2.550197 2.785593 3.545467 0.000000 16 H 3.168118 5.031454 5.874541 5.500021 3.812425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.488631 0.039259 -0.003733 2 1 0 -4.083947 -0.880050 -0.006974 3 1 0 -4.093966 0.913339 -0.019483 4 6 0 -2.088404 0.123423 0.020515 5 1 0 -1.764270 1.132707 0.017386 6 6 0 -0.669443 -0.448459 0.042933 7 1 0 -0.399118 -1.565396 0.229594 8 6 0 0.656894 0.414502 -0.030818 9 1 0 0.351671 1.517185 -0.222783 10 6 0 2.096385 -0.123917 -0.014656 11 1 0 1.792124 -1.138710 0.008407 12 6 0 3.496572 -0.008240 -0.007284 13 1 0 4.071823 0.923163 -0.026271 14 1 0 4.119649 -0.869423 0.016392 15 1 0 1.334847 1.302954 0.326213 16 1 0 -1.349051 -1.315173 -0.364214 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1413340 1.0386337 1.0004667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 200.1968218072 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= 6.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002342 0.000206 0.000415 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720674. 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) = -231.187766991 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0055 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 0.078947374 -0.002063221 -0.000917035 2 1 0.009125881 0.014408272 0.003058800 3 1 0.000005353 0.013360984 -0.003649037 4 6 -0.061730081 0.032867658 0.050847383 5 1 -0.027291932 0.011872756 -0.006387356 6 6 0.026971391 -0.073396995 0.038498153 7 1 -0.014927458 0.025782800 0.060629971 8 6 -0.025244946 0.065821075 -0.041422694 9 1 0.015484896 -0.021253798 -0.058771004 10 6 0.059144485 -0.031050596 -0.048923694 11 1 0.026745014 -0.011623252 0.006902991 12 6 -0.079507005 -0.000652217 0.000857724 13 1 -0.008868865 -0.014560096 -0.002698907 14 1 0.000341715 -0.013279300 0.003917051 15 1 -0.023417651 -0.029415068 0.089164038 16 1 0.024221829 0.033180997 -0.091106384 ------------------------------------------------------------------- Cartesian Forces: Max 0.091106384 RMS 0.038741159 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 0.086839719 RMS 0.034725214 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00750 0.00925 0.01295 Eigenvalues --- 0.01296 0.01626 0.01751 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.02682 0.08141 0.08923 Eigenvalues --- 0.14679 0.15819 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16683 0.18151 0.19811 Eigenvalues --- 0.22000 0.26385 0.28524 0.28558 0.35010 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.38461 0.48148 Eigenvalues --- 0.53930 0.58334 RFO step: Lambda=-1.96644162D-01 EMin= 2.34744108D-03 Quartic linear search produced a step of -0.01088. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.11229895 RMS(Int)= 0.01642185 Iteration 2 RMS(Cart)= 0.01998913 RMS(Int)= 0.00619437 Iteration 3 RMS(Cart)= 0.00051946 RMS(Int)= 0.00617763 Iteration 4 RMS(Cart)= 0.00000714 RMS(Int)= 0.00617763 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00617763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06969 -0.01437 -0.00021 -0.01381 -0.01402 2.05567 R2 2.00943 0.00497 0.00006 0.00416 0.00421 2.01364 R3 2.65122 -0.08588 -0.00040 -0.07370 -0.07410 2.57712 R4 2.00322 0.01871 0.00008 0.01607 0.01615 2.01938 R5 2.89134 -0.01320 0.00008 -0.02564 -0.02556 2.86579 R6 2.20010 -0.01944 -0.00078 -0.01298 -0.01376 2.18634 R7 2.99348 -0.06317 -0.00190 -0.06234 -0.06424 2.92923 R8 2.21898 -0.00061 -0.00087 0.00686 0.00599 2.22498 R9 2.19234 -0.01657 -0.00075 -0.01125 -0.01200 2.18035 R10 2.90446 -0.01795 0.00003 -0.02964 -0.02962 2.87484 R11 2.21706 -0.00167 -0.00086 0.00449 0.00363 2.22069 R12 2.00249 0.01889 0.00009 0.01577 0.01585 2.01835 R13 2.65502 -0.08684 -0.00041 -0.07427 -0.07469 2.58033 R14 2.06905 -0.01427 -0.00021 -0.01369 -0.01389 2.05515 R15 2.00918 0.00504 0.00006 0.00419 0.00424 2.01342 A1 1.96113 0.01466 0.00058 0.01970 0.02028 1.98141 A2 2.20545 -0.00451 -0.00047 -0.00467 -0.00515 2.20030 A3 2.11660 -0.01015 -0.00011 -0.01503 -0.01513 2.10147 A4 1.94146 0.01121 0.00069 0.02416 0.02484 1.96630 A5 2.69849 -0.06873 -0.00267 -0.09238 -0.09506 2.60343 A6 1.64320 0.05750 0.00198 0.06815 0.07011 1.71331 A7 2.18495 0.01062 -0.00033 0.00116 -0.00767 2.17728 A8 2.17999 -0.02668 -0.00035 -0.02366 -0.02600 2.15399 A9 1.30161 0.05344 -0.00112 0.13261 0.14320 1.44481 A10 1.91313 0.01308 0.00072 0.01435 0.02330 1.93644 A11 1.02612 0.01321 -0.00015 0.06020 0.09061 1.11673 A12 1.88096 -0.00031 0.00097 -0.00326 -0.00466 1.87630 A13 2.20540 -0.01803 -0.00055 -0.01590 -0.00874 2.19666 A14 2.19088 0.01583 -0.00038 0.01162 0.00416 2.19505 A15 1.02700 0.01274 -0.00002 0.04729 0.05964 1.08664 A16 1.28792 0.04489 -0.00115 0.11322 0.13036 1.41827 A17 1.63763 0.05616 0.00200 0.06594 0.06793 1.70556 A18 2.70122 -0.06778 -0.00265 -0.09108 -0.09375 2.60747 A19 1.94430 0.01160 0.00065 0.02508 0.02571 1.97001 A20 2.20626 -0.00461 -0.00047 -0.00462 -0.00510 2.20117 A21 2.11468 -0.01007 -0.00010 -0.01498 -0.01507 2.09960 A22 1.96224 0.01467 0.00057 0.01960 0.02018 1.98241 A23 3.48160 0.02676 -0.00147 0.10895 0.11720 3.59880 A24 2.90795 0.01243 0.00095 0.04403 0.05498 2.96294 A25 2.71090 -0.07173 0.00166 -0.26693 -0.25840 2.45250 A26 2.66551 -0.08063 0.00196 -0.28910 -0.28508 2.38043 D1 3.14076 0.00061 0.00000 -0.00157 -0.00156 3.13920 D2 0.01130 0.00413 -0.00005 0.01080 0.01075 0.02205 D3 -0.00305 0.00152 0.00001 0.00016 0.00018 -0.00288 D4 -3.13251 0.00504 -0.00004 0.01253 0.01249 -3.12002 D5 -0.19639 -0.04472 0.00085 -0.14828 -0.13955 -0.33594 D6 3.06510 -0.01080 0.00033 -0.05393 -0.05410 3.01100 D7 0.35420 0.06093 -0.00133 0.21300 0.20429 0.55850 D8 2.95654 -0.04143 0.00080 -0.13677 -0.12809 2.82845 D9 -0.06515 -0.00751 0.00028 -0.04242 -0.04265 -0.10780 D10 -2.77605 0.06422 -0.00138 0.22450 0.21575 -2.56030 D11 -0.10926 -0.02585 0.00045 -0.07688 -0.07203 -0.18129 D12 -3.13857 -0.00352 -0.00002 -0.00693 -0.00602 3.13860 D13 3.13630 0.00323 0.00003 0.00528 0.00438 3.14068 D14 0.10699 0.02556 -0.00044 0.07523 0.07039 0.17738 D15 0.04449 0.00530 -0.00015 0.03042 0.02913 0.07362 D16 -3.08599 0.00871 -0.00020 0.04211 0.04077 -3.04523 D17 -2.96561 0.03300 -0.00075 0.11370 0.10763 -2.85798 D18 0.18709 0.03640 -0.00080 0.12539 0.11927 0.30636 D19 2.80121 -0.05394 0.00122 -0.19144 -0.18376 2.61745 D20 -0.32928 -0.05053 0.00117 -0.17975 -0.17212 -0.50140 D21 -0.01189 -0.00414 0.00005 -0.01120 -0.01115 -0.02304 D22 3.13227 -0.00512 0.00004 -0.01296 -0.01293 3.11935 D23 -3.14158 -0.00048 0.00000 0.00140 0.00141 -3.14017 D24 0.00258 -0.00146 -0.00001 -0.00036 -0.00037 0.00222 Item Value Threshold Converged? Maximum Force 0.086840 0.000450 NO RMS Force 0.034725 0.000300 NO Maximum Displacement 0.384672 0.001800 NO RMS Displacement 0.122586 0.001200 NO Predicted change in Energy=-1.430282D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.241768 -1.771654 0.036106 2 1 0 -7.175095 -2.857325 0.021396 3 1 0 -8.242896 -1.406821 0.026973 4 6 0 -6.190825 -0.903007 0.064254 5 1 0 -6.501782 0.119327 0.072060 6 6 0 -4.691987 -0.672320 0.072679 7 1 0 -3.903853 -1.468454 0.361778 8 6 0 -4.043452 0.730107 -0.051266 9 1 0 -4.876969 1.473541 -0.340721 10 6 0 -2.551115 1.025492 -0.045602 11 1 0 -2.205031 0.015500 -0.015540 12 6 0 -1.533178 1.935584 -0.044813 13 1 0 -1.640570 3.017509 -0.070246 14 1 0 -0.519573 1.608325 -0.018214 15 1 0 -4.068651 1.766333 0.502407 16 1 0 -4.686948 -1.653924 -0.577486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087816 0.000000 3 H 1.065572 1.801164 0.000000 4 C 1.363752 2.188602 2.113342 0.000000 5 H 2.030931 3.052273 2.315737 1.068608 0.000000 6 C 2.776915 3.307976 3.626367 1.516510 1.975364 7 H 3.367443 3.570132 4.352377 2.374551 3.058467 8 C 4.061486 4.762576 4.712527 2.700300 2.536069 9 H 4.033058 4.916188 4.445351 2.745579 2.155064 10 C 5.461953 6.038373 6.190136 4.120518 4.054966 11 H 5.344652 5.740734 6.203275 4.091036 4.298898 12 C 6.807214 7.403214 7.496475 5.455563 5.291453 13 H 7.370265 8.071743 7.948261 6.007775 5.661368 14 H 7.524301 8.014959 8.291131 6.202958 6.165394 15 H 4.775297 5.591027 5.264909 3.438165 2.969504 16 H 2.630107 2.828022 3.615411 1.799265 2.619151 6 7 8 9 10 6 C 0.000000 7 H 1.156963 0.000000 8 C 1.550084 2.241376 0.000000 9 H 2.193134 3.177388 1.153789 0.000000 10 C 2.734938 2.866291 1.521300 2.386932 0.000000 11 H 2.581826 2.287026 1.972747 3.061189 1.068064 12 C 4.097931 4.168080 2.784725 3.388508 1.365453 13 H 4.790241 5.043110 3.317591 3.596008 2.190395 14 H 4.755906 4.589588 3.631815 4.371393 2.113671 15 H 2.553476 3.242034 1.175140 1.204148 1.775409 16 H 1.177407 1.236872 2.524797 3.142165 3.467557 11 12 13 14 15 11 H 0.000000 12 C 2.034445 0.000000 13 H 3.055105 1.087539 0.000000 14 H 2.319023 1.065458 1.801427 0.000000 15 H 2.608977 2.599369 2.790869 3.590538 0.000000 16 H 3.043464 4.807762 5.600000 5.321848 3.639591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.399559 0.016369 -0.007838 2 1 0 -3.932161 -0.932084 -0.018518 3 1 0 -4.042622 0.865624 -0.033924 4 6 0 -2.045925 0.176636 0.034685 5 1 0 -1.752808 1.204257 0.034741 6 6 0 -0.661768 -0.442162 0.066370 7 1 0 -0.434879 -1.535227 0.370169 8 6 0 0.645105 0.383099 -0.051053 9 1 0 0.351513 1.456491 -0.355787 10 6 0 2.058920 -0.177847 -0.022409 11 1 0 1.801556 -1.213731 0.015925 12 6 0 3.407629 0.034839 -0.007881 13 1 0 3.904471 1.001784 -0.037978 14 1 0 4.081344 -0.789422 0.035765 15 1 0 1.179314 1.273419 0.499315 16 1 0 -1.182141 -1.276714 -0.580948 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4592425 1.0890828 1.0485786 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 203.1361881287 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001305 0.000490 -0.001888 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721111. 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) = -231.359906257 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0045 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 0.057128538 -0.003774846 0.000149743 2 1 0.006241140 0.009499692 0.002639463 3 1 -0.001075606 0.008309488 -0.003128472 4 6 -0.046891838 0.044068542 0.046279148 5 1 -0.022695312 0.006209249 -0.003365358 6 6 0.042417596 -0.114015181 0.003448744 7 1 -0.023090882 0.031640461 0.063297448 8 6 -0.041262176 0.105137137 -0.012589115 9 1 0.023698524 -0.025982112 -0.064988590 10 6 0.045135861 -0.045358845 -0.045496580 11 1 0.022649529 -0.005934783 0.004302804 12 6 -0.057430125 0.000877176 -0.000287346 13 1 -0.005896360 -0.009688865 -0.002265777 14 1 0.001352644 -0.008139986 0.003422035 15 1 -0.023314143 -0.051281752 0.076639689 16 1 0.023032610 0.058434624 -0.068057837 ------------------------------------------------------------------- Cartesian Forces: Max 0.114015181 RMS 0.040035461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076576450 RMS 0.031134509 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.72D-01 DEPred=-1.43D-01 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1104D+00 Trust test= 1.20D+00 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00520 0.00957 0.01273 Eigenvalues --- 0.01300 0.01545 0.02670 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.03009 0.06457 0.08825 Eigenvalues --- 0.11146 0.14818 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16041 0.16717 0.17521 0.18882 Eigenvalues --- 0.20071 0.22001 0.28517 0.29618 0.34841 Eigenvalues --- 0.37201 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.38225 0.49241 Eigenvalues --- 0.53930 0.62618 RFO step: Lambda=-2.35460587D-01 EMin= 2.27289529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18422379 RMS(Int)= 0.02236760 Iteration 2 RMS(Cart)= 0.03511691 RMS(Int)= 0.00720562 Iteration 3 RMS(Cart)= 0.00102513 RMS(Int)= 0.00714141 Iteration 4 RMS(Cart)= 0.00001339 RMS(Int)= 0.00714141 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00714141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 -0.00913 0.00000 -0.02171 -0.02171 2.03396 R2 2.01364 0.00388 0.00000 0.00901 0.00901 2.02265 R3 2.57712 -0.05694 0.00000 -0.12315 -0.12315 2.45397 R4 2.01938 0.01252 0.00000 0.02546 0.02546 2.04484 R5 2.86579 -0.00281 0.00000 -0.00730 -0.00730 2.85849 R6 2.18634 -0.02169 0.00000 -0.06133 -0.06133 2.12502 R7 2.92923 -0.04790 0.00000 -0.14296 -0.14296 2.78628 R8 2.22498 -0.01104 0.00000 -0.04014 -0.04014 2.18483 R9 2.18035 -0.01756 0.00000 -0.05040 -0.05040 2.12995 R10 2.87484 -0.00770 0.00000 -0.02074 -0.02074 2.85410 R11 2.22069 -0.00861 0.00000 -0.03234 -0.03234 2.18835 R12 2.01835 0.01307 0.00000 0.02667 0.02667 2.04502 R13 2.58033 -0.05750 0.00000 -0.12416 -0.12416 2.45617 R14 2.05515 -0.00900 0.00000 -0.02128 -0.02128 2.03387 R15 2.01342 0.00387 0.00000 0.00888 0.00888 2.02231 A1 1.98141 0.00965 0.00000 0.02689 0.02689 2.00831 A2 2.20030 -0.00443 0.00000 -0.01754 -0.01754 2.18276 A3 2.10147 -0.00521 0.00000 -0.00935 -0.00935 2.09212 A4 1.96630 0.01116 0.00000 0.05246 0.05246 2.01877 A5 2.60343 -0.06257 0.00000 -0.22082 -0.22082 2.38261 A6 1.71331 0.05137 0.00000 0.16827 0.16826 1.88157 A7 2.17728 -0.00091 0.00000 -0.03070 -0.03485 2.14243 A8 2.15399 -0.02641 0.00000 -0.08288 -0.08942 2.06458 A9 1.44481 0.05660 0.00000 0.21124 0.22331 1.66811 A10 1.93644 0.02166 0.00000 0.08584 0.08529 2.02173 A11 1.11673 0.02818 0.00000 0.12659 0.15925 1.27598 A12 1.87630 0.00188 0.00000 0.01546 0.00903 1.88533 A13 2.19666 -0.01684 0.00000 -0.05546 -0.05003 2.14662 A14 2.19505 0.01021 0.00000 0.01543 0.00817 2.20321 A15 1.08664 0.02452 0.00000 0.12120 0.13682 1.22346 A16 1.41827 0.05098 0.00000 0.19346 0.21791 1.63618 A17 1.70556 0.05062 0.00000 0.16681 0.16680 1.87236 A18 2.60747 -0.06196 0.00000 -0.21919 -0.21919 2.38828 A19 1.97001 0.01129 0.00000 0.05227 0.05226 2.02228 A20 2.20117 -0.00446 0.00000 -0.01735 -0.01735 2.18382 A21 2.09960 -0.00520 0.00000 -0.00940 -0.00940 2.09020 A22 1.98241 0.00966 0.00000 0.02675 0.02675 2.00917 A23 3.59880 0.03019 0.00000 0.12837 0.13389 3.73269 A24 2.96294 0.02639 0.00000 0.13665 0.14586 3.10879 A25 2.45250 -0.06174 0.00000 -0.23757 -0.23009 2.22241 A26 2.38043 -0.07658 0.00000 -0.31778 -0.30666 2.07377 D1 3.13920 0.00098 0.00000 0.00479 0.00490 -3.13909 D2 0.02205 0.00302 0.00000 0.00750 0.00739 0.02944 D3 -0.00288 0.00179 0.00000 0.00745 0.00756 0.00468 D4 -3.12002 0.00383 0.00000 0.01016 0.01005 -3.10997 D5 -0.33594 -0.04254 0.00000 -0.19238 -0.18003 -0.51597 D6 3.01100 -0.00767 0.00000 -0.01953 -0.02207 2.98893 D7 0.55850 0.05406 0.00000 0.21804 0.20802 0.76651 D8 2.82845 -0.04057 0.00000 -0.18981 -0.17731 2.65113 D9 -0.10780 -0.00571 0.00000 -0.01696 -0.01935 -0.12716 D10 -2.56030 0.05603 0.00000 0.22061 0.21073 -2.34957 D11 -0.18129 -0.02928 0.00000 -0.15104 -0.14554 -0.32683 D12 3.13860 -0.00313 0.00000 -0.01136 -0.01376 3.12483 D13 3.14068 0.00287 0.00000 0.01018 0.01258 -3.12993 D14 0.17738 0.02903 0.00000 0.14985 0.14435 0.32173 D15 0.07362 0.00373 0.00000 0.01325 0.01431 0.08793 D16 -3.04523 0.00598 0.00000 0.01772 0.01893 -3.02630 D17 -2.85798 0.03611 0.00000 0.17978 0.17229 -2.68569 D18 0.30636 0.03836 0.00000 0.18424 0.17690 0.48326 D19 2.61745 -0.05043 0.00000 -0.21263 -0.20643 2.41102 D20 -0.50140 -0.04818 0.00000 -0.20817 -0.20182 -0.70321 D21 -0.02304 -0.00314 0.00000 -0.00858 -0.00847 -0.03151 D22 3.11935 -0.00398 0.00000 -0.01121 -0.01111 3.10824 D23 -3.14017 -0.00077 0.00000 -0.00379 -0.00389 3.13912 D24 0.00222 -0.00162 0.00000 -0.00643 -0.00653 -0.00432 Item Value Threshold Converged? Maximum Force 0.076576 0.000450 NO RMS Force 0.031135 0.000300 NO Maximum Displacement 0.632125 0.001800 NO RMS Displacement 0.206352 0.001200 NO Predicted change in Energy=-2.262527D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.094970 -1.641953 0.052738 2 1 0 -6.896446 -2.699696 0.037010 3 1 0 -8.131311 -1.374775 0.037253 4 6 0 -6.188053 -0.713118 0.085663 5 1 0 -6.558600 0.303438 0.100038 6 6 0 -4.676544 -0.654492 0.082793 7 1 0 -4.035250 -1.470366 0.515938 8 6 0 -4.028524 0.661522 -0.065978 9 1 0 -4.786192 1.376675 -0.495975 10 6 0 -2.529420 0.845236 -0.061810 11 1 0 -2.084864 -0.140740 -0.025317 12 6 0 -1.696521 1.843043 -0.065509 13 1 0 -1.975076 2.882037 -0.101222 14 1 0 -0.643439 1.656068 -0.029481 15 1 0 -4.213513 1.532188 0.674791 16 1 0 -4.534968 -1.446855 -0.747167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076327 0.000000 3 H 1.070340 1.811162 0.000000 4 C 1.298583 2.109664 2.053384 0.000000 5 H 2.018533 3.022735 2.300818 1.082081 0.000000 6 C 2.612425 3.018761 3.529348 1.512648 2.111887 7 H 3.099336 3.150725 4.125045 2.322309 3.112339 8 C 3.837080 4.419658 4.581488 2.564409 2.560678 9 H 3.839746 4.621044 4.364015 2.582779 2.156038 10 C 5.200335 5.625587 6.026562 3.979424 4.068665 11 H 5.230764 5.450088 6.171408 4.144405 4.497480 12 C 6.426696 6.905520 7.195237 5.170171 5.102705 13 H 6.833996 7.442764 7.485910 5.541592 5.262924 14 H 7.246099 7.620840 8.078285 6.030675 6.069227 15 H 4.331849 5.051113 4.919963 3.047504 2.709170 16 H 2.689149 2.785879 3.681603 1.991147 2.806488 6 7 8 9 10 6 C 0.000000 7 H 1.124510 0.000000 8 C 1.474435 2.209891 0.000000 9 H 2.114861 3.113443 1.127121 0.000000 10 C 2.623021 2.821938 1.510325 2.358803 0.000000 11 H 2.644321 2.421749 2.103115 3.133886 1.082179 12 C 3.891043 4.097123 2.614235 3.154182 1.299751 13 H 4.454080 4.854752 3.024661 3.213148 2.111258 14 H 4.649433 4.645046 3.528349 4.178286 2.053147 15 H 2.312235 3.012034 1.158024 1.312569 1.962308 16 H 1.156164 1.358567 2.272831 2.845792 3.121798 11 12 13 14 15 11 H 0.000000 12 C 2.021836 0.000000 13 H 3.025723 1.076279 0.000000 14 H 2.303528 1.070158 1.811464 0.000000 15 H 2.796424 2.641954 2.726699 3.640984 0.000000 16 H 2.868800 4.398280 5.070464 5.028638 3.316625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.209603 -0.027778 -0.012709 2 1 0 -3.592391 -1.033661 -0.025113 3 1 0 -3.953360 0.740977 -0.051038 4 6 0 -1.951973 0.291211 0.041422 5 1 0 -1.737334 1.351766 0.048592 6 6 0 -0.632595 -0.447971 0.072347 7 1 0 -0.520363 -1.473920 0.518839 8 6 0 0.610044 0.334427 -0.060543 9 1 0 0.345932 1.335271 -0.506590 10 6 0 1.984029 -0.291525 -0.022727 11 1 0 1.847462 -1.364093 0.022642 12 6 0 3.215286 0.124536 -0.006790 13 1 0 3.521055 1.155659 -0.047620 14 1 0 4.014795 -0.584339 0.052535 15 1 0 0.892482 1.181500 0.676827 16 1 0 -0.909411 -1.206560 -0.755078 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4098391 1.2101279 1.1596668 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 209.5552448285 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= 6.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002607 0.001297 -0.004643 Ang= 0.63 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=4721741. 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) = -231.545842759 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0020 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 -0.006634991 -0.028331558 -0.000612637 2 1 0.003082074 0.001270480 0.001105222 3 1 -0.001641461 0.000591073 -0.001339558 4 6 0.013007779 0.055858971 0.029673115 5 1 -0.005053069 -0.002207112 -0.000300103 6 6 0.021453907 -0.119321975 -0.037158440 7 1 -0.020733448 0.029780136 0.055522551 8 6 -0.031826333 0.119682665 0.032357510 9 1 0.029493833 -0.022196764 -0.061472706 10 6 -0.009196303 -0.063257672 -0.031262475 11 1 0.004947252 0.002387574 0.000771240 12 6 0.003590018 0.027922474 -0.000497685 13 1 -0.002968874 -0.001543040 -0.001123518 14 1 0.001642379 -0.000398867 0.001572148 15 1 -0.002768229 -0.054015627 0.042220727 16 1 0.003605466 0.053779241 -0.029455390 ------------------------------------------------------------------- Cartesian Forces: Max 0.119682665 RMS 0.035781110 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 0.041102173 RMS 0.018626956 Search for a local minimum. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.86D-01 DEPred=-2.26D-01 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 9.54D-01 DXNew= 1.4270D+00 2.8625D+00 Trust test= 8.22D-01 RLast= 9.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01034 0.01272 0.01284 Eigenvalues --- 0.01514 0.02656 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.03177 0.04299 0.06923 0.08443 Eigenvalues --- 0.12546 0.13821 0.15580 0.15998 0.16000 Eigenvalues --- 0.16000 0.16128 0.16641 0.17409 0.20242 Eigenvalues --- 0.20681 0.22002 0.28510 0.29852 0.34480 Eigenvalues --- 0.37139 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37236 0.38199 0.49370 Eigenvalues --- 0.53931 0.68447 RFO step: Lambda=-6.59155153D-02 EMin= 2.36824626D-03 Quartic linear search produced a step of 0.68078. Iteration 1 RMS(Cart)= 0.12887270 RMS(Int)= 0.03656928 Iteration 2 RMS(Cart)= 0.04335210 RMS(Int)= 0.01166258 Iteration 3 RMS(Cart)= 0.00246041 RMS(Int)= 0.01143891 Iteration 4 RMS(Cart)= 0.00002658 RMS(Int)= 0.01143890 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.01143890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 -0.00070 -0.01478 0.00734 -0.00744 2.02652 R2 2.02265 0.00176 0.00613 -0.00104 0.00510 2.02775 R3 2.45397 0.02258 -0.08384 0.10445 0.02062 2.47458 R4 2.04484 -0.00035 0.01733 -0.01424 0.00309 2.04792 R5 2.85849 -0.00376 -0.00497 -0.04930 -0.05426 2.80423 R6 2.12502 -0.01204 -0.04175 0.03160 -0.01015 2.11487 R7 2.78628 0.00630 -0.09732 0.10634 0.00902 2.79530 R8 2.18483 -0.01527 -0.02733 0.02151 -0.00582 2.17901 R9 2.12995 -0.01046 -0.03431 0.02269 -0.01162 2.11833 R10 2.85410 -0.00630 -0.01412 -0.04480 -0.05891 2.79519 R11 2.18835 -0.01316 -0.02202 0.01212 -0.00989 2.17845 R12 2.04502 -0.00012 0.01816 -0.01604 0.00212 2.04714 R13 2.45617 0.02140 -0.08453 0.10200 0.01747 2.47365 R14 2.03387 -0.00068 -0.01449 0.00694 -0.00755 2.02632 R15 2.02231 0.00174 0.00605 -0.00086 0.00518 2.02749 A1 2.00831 0.00232 0.01831 -0.00463 0.01368 2.02198 A2 2.18276 -0.00436 -0.01194 -0.00577 -0.01771 2.16504 A3 2.09212 0.00205 -0.00637 0.01040 0.00403 2.09615 A4 2.01877 0.01049 0.03571 0.01451 0.05023 2.06899 A5 2.38261 -0.03221 -0.15033 0.04451 -0.10583 2.27679 A6 1.88157 0.02171 0.11455 -0.05900 0.05554 1.93712 A7 2.14243 -0.01552 -0.02373 -0.07226 -0.10122 2.04121 A8 2.06458 -0.00314 -0.06087 0.07619 0.00120 2.06578 A9 1.66811 0.01990 0.15202 -0.01861 0.14810 1.81621 A10 2.02173 0.00951 0.05806 -0.05073 -0.00823 2.01350 A11 1.27598 0.03860 0.10841 0.18742 0.32790 1.60388 A12 1.88533 0.00438 0.00615 0.03201 0.01494 1.90027 A13 2.14662 -0.00365 -0.03406 0.03218 -0.00018 2.14645 A14 2.20321 -0.00848 0.00556 -0.10894 -0.10714 2.09607 A15 1.22346 0.03114 0.09315 0.17779 0.30216 1.52562 A16 1.63618 0.02771 0.14835 0.03670 0.23165 1.86783 A17 1.87236 0.02180 0.11355 -0.05912 0.05442 1.92678 A18 2.38828 -0.03244 -0.14922 0.04258 -0.10666 2.28162 A19 2.02228 0.01062 0.03558 0.01652 0.05209 2.07436 A20 2.18382 -0.00437 -0.01181 -0.00594 -0.01775 2.16606 A21 2.09020 0.00204 -0.00640 0.01051 0.00410 2.09430 A22 2.00917 0.00232 0.01821 -0.00457 0.01364 2.02281 A23 3.73269 0.01675 0.09115 0.05758 0.14930 3.88199 A24 3.10879 0.03552 0.09930 0.20980 0.31710 3.42589 A25 2.22241 -0.03279 -0.15664 -0.05849 -0.20969 2.01273 A26 2.07377 -0.04110 -0.20877 -0.11350 -0.29141 1.78235 D1 -3.13909 0.00067 0.00333 0.00064 0.00405 -3.13504 D2 0.02944 0.00104 0.00503 0.00072 0.00567 0.03512 D3 0.00468 0.00097 0.00514 -0.00014 0.00508 0.00976 D4 -3.10997 0.00134 0.00684 -0.00007 0.00670 -3.10327 D5 -0.51597 -0.02875 -0.12256 -0.12632 -0.23245 -0.74842 D6 2.98893 -0.00137 -0.01503 0.03315 0.01255 3.00148 D7 0.76651 0.03142 0.14161 0.09164 0.22224 0.98875 D8 2.65113 -0.02836 -0.12071 -0.12691 -0.23109 2.42004 D9 -0.12716 -0.00098 -0.01318 0.03256 0.01392 -0.11324 D10 -2.34957 0.03182 0.14346 0.09104 0.22360 -2.12597 D11 -0.32683 -0.02818 -0.09908 -0.15953 -0.25086 -0.57769 D12 3.12483 -0.00258 -0.00937 0.00140 -0.01313 3.11170 D13 -3.12993 0.00231 0.00856 -0.00416 0.00957 -3.12036 D14 0.32173 0.02791 0.09827 0.15678 0.24730 0.56903 D15 0.08793 0.00106 0.00974 -0.01461 0.00499 0.09292 D16 -3.02630 0.00179 0.01289 -0.01295 0.00989 -3.01641 D17 -2.68569 0.02893 0.11729 0.14425 0.24301 -2.44268 D18 0.48326 0.02966 0.12043 0.14591 0.24792 0.73118 D19 2.41102 -0.03339 -0.14053 -0.13243 -0.26444 2.14658 D20 -0.70321 -0.03266 -0.13739 -0.13077 -0.25954 -0.96275 D21 -0.03151 -0.00126 -0.00576 -0.00295 -0.00864 -0.04015 D22 3.10824 -0.00169 -0.00756 -0.00415 -0.01163 3.09661 D23 3.13912 -0.00054 -0.00265 -0.00042 -0.00314 3.13598 D24 -0.00432 -0.00097 -0.00445 -0.00162 -0.00614 -0.01045 Item Value Threshold Converged? Maximum Force 0.041102 0.000450 NO RMS Force 0.018627 0.000300 NO Maximum Displacement 0.543721 0.001800 NO RMS Displacement 0.156487 0.001200 NO Predicted change in Energy=-1.182127D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.044054 -1.614843 0.077221 2 1 0 -6.766058 -2.650413 0.059059 3 1 0 -8.097960 -1.413171 0.072969 4 6 0 -6.186211 -0.625724 0.099970 5 1 0 -6.566242 0.388900 0.123485 6 6 0 -4.702682 -0.637015 0.067238 7 1 0 -4.187049 -1.399589 0.703698 8 6 0 -3.993191 0.652989 -0.076183 9 1 0 -4.611799 1.338419 -0.711861 10 6 0 -2.518254 0.764288 -0.083535 11 1 0 -2.065300 -0.219606 -0.065430 12 6 0 -1.741193 1.817654 -0.075297 13 1 0 -2.098367 2.828480 -0.096518 14 1 0 -0.675550 1.697801 -0.041259 15 1 0 -4.371638 1.244464 0.838068 16 1 0 -4.448143 -1.214420 -0.897860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072388 0.000000 3 H 1.073037 1.817945 0.000000 4 C 1.309492 2.106481 2.067750 0.000000 5 H 2.060444 3.046555 2.365622 1.083715 0.000000 6 C 2.537374 2.882942 3.482867 1.483933 2.128032 7 H 2.932795 2.937926 3.961469 2.227106 3.032474 8 C 3.804518 4.315037 4.597868 2.544695 2.594263 9 H 3.906439 4.598470 4.510046 2.644938 2.327925 10 C 5.115561 5.452005 5.991572 3.926794 4.070624 11 H 5.172526 5.293529 6.151158 4.144176 4.545817 12 C 6.318674 6.725396 7.132230 5.075333 5.036066 13 H 6.650799 7.199292 7.349520 5.355427 5.095278 14 H 7.179519 7.484071 8.048811 5.982148 6.036606 15 H 3.987020 4.637905 4.640461 2.708333 2.461484 16 H 2.801762 2.889723 3.781954 2.088805 2.846071 6 7 8 9 10 6 C 0.000000 7 H 1.119141 0.000000 8 C 1.479209 2.204285 0.000000 9 H 2.125463 3.111415 1.120971 0.000000 10 C 2.599636 2.843761 1.479149 2.259945 0.000000 11 H 2.673503 2.546711 2.116200 3.054500 1.083302 12 C 3.849174 4.115786 2.535339 2.979138 1.308997 13 H 4.338079 4.783252 2.885053 2.986012 2.106504 14 H 4.656279 4.741245 3.478447 4.009105 2.066106 15 H 2.060032 2.653892 1.152788 1.571236 2.124842 16 H 1.153083 1.633231 2.090299 2.564832 2.881472 11 12 13 14 15 11 H 0.000000 12 C 2.062904 0.000000 13 H 3.048424 1.072284 0.000000 14 H 2.368214 1.072901 1.818212 0.000000 15 H 2.877326 2.842891 2.924093 3.826199 0.000000 16 H 2.713031 4.147007 4.744327 4.842237 3.010882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155697 -0.062949 -0.012006 2 1 0 -3.448517 -1.094412 -0.030841 3 1 0 -3.955891 0.651246 -0.044032 4 6 0 -1.912721 0.345441 0.042743 5 1 0 -1.718318 1.411367 0.063911 6 6 0 -0.645270 -0.426276 0.051346 7 1 0 -0.612523 -1.340713 0.695714 8 6 0 0.629650 0.315250 -0.061695 9 1 0 0.468954 1.216375 -0.708784 10 6 0 1.951968 -0.346680 -0.026963 11 1 0 1.834713 -1.423378 -0.004242 12 6 0 3.159061 0.158212 0.011549 13 1 0 3.372376 1.208813 -0.011393 14 1 0 4.010494 -0.491584 0.074343 15 1 0 0.583068 1.023815 0.846428 16 1 0 -0.696300 -1.059515 -0.910946 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8077895 1.2492639 1.1994262 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 211.2836902800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001979 0.002287 -0.001723 Ang= -0.40 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=4721844. 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) = -231.642629224 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003295126 -0.006255577 0.000689771 2 1 0.002915033 -0.000898638 -0.000101884 3 1 -0.000156982 -0.000696765 0.000230283 4 6 -0.005043183 0.032499556 0.012558326 5 1 -0.005451291 -0.004512030 -0.000151234 6 6 0.048732279 -0.105584125 -0.066424887 7 1 -0.016200489 0.026865570 0.013322707 8 6 -0.070777910 0.101107543 0.062235363 9 1 0.027748238 -0.020591265 -0.020026164 10 6 0.003755297 -0.036121716 -0.010238630 11 1 0.005791927 0.005050612 0.000208329 12 6 0.002811379 0.007146899 -0.000772214 13 1 -0.003002538 0.000606914 0.000038608 14 1 0.000179956 0.000778868 -0.000413226 15 1 0.023005461 -0.016991983 -0.006069215 16 1 -0.011012052 0.017596135 0.014914067 ------------------------------------------------------------------- Cartesian Forces: Max 0.105584125 RMS 0.030347927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028292473 RMS 0.010430487 Search for a local minimum. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.68D-02 DEPred=-1.18D-01 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 2.4000D+00 3.2597D+00 Trust test= 8.19D-01 RLast= 1.09D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01236 0.01290 0.01298 Eigenvalues --- 0.01686 0.02666 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.04422 0.05563 0.07251 0.08305 Eigenvalues --- 0.12195 0.14240 0.14932 0.15996 0.16000 Eigenvalues --- 0.16000 0.16072 0.16695 0.17287 0.20190 Eigenvalues --- 0.21132 0.22005 0.28511 0.30058 0.34699 Eigenvalues --- 0.37137 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37235 0.37242 0.38344 0.50560 Eigenvalues --- 0.53932 0.66013 RFO step: Lambda=-5.23946695D-02 EMin= 2.36824588D-03 Quartic linear search produced a step of 0.27563. Iteration 1 RMS(Cart)= 0.14981449 RMS(Int)= 0.01796054 Iteration 2 RMS(Cart)= 0.02260679 RMS(Int)= 0.00806672 Iteration 3 RMS(Cart)= 0.00037953 RMS(Int)= 0.00806094 Iteration 4 RMS(Cart)= 0.00000699 RMS(Int)= 0.00806094 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00806094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02652 0.00163 -0.00205 -0.00967 -0.01172 2.01479 R2 2.02775 0.00002 0.00141 0.00401 0.00542 2.03316 R3 2.47458 0.00627 0.00568 -0.03899 -0.03331 2.44127 R4 2.04792 -0.00232 0.00085 0.00343 0.00429 2.05221 R5 2.80423 0.01147 -0.01496 0.01805 0.00309 2.80732 R6 2.11487 -0.01819 -0.00280 -0.07764 -0.08044 2.03443 R7 2.79530 0.02829 0.00249 -0.04225 -0.03976 2.75554 R8 2.17901 -0.02372 -0.00160 -0.08467 -0.08628 2.09273 R9 2.11833 -0.01655 -0.00320 -0.07245 -0.07565 2.04267 R10 2.79519 0.00787 -0.01624 0.00299 -0.01325 2.78193 R11 2.17845 -0.02108 -0.00273 -0.08016 -0.08289 2.09556 R12 2.04714 -0.00216 0.00059 0.00341 0.00399 2.05114 R13 2.47365 0.00685 0.00482 -0.03910 -0.03428 2.43936 R14 2.02632 0.00157 -0.00208 -0.00970 -0.01178 2.01454 R15 2.02749 0.00008 0.00143 0.00423 0.00566 2.03315 A1 2.02198 0.00126 0.00377 0.02941 0.03318 2.05516 A2 2.16504 -0.00397 -0.00488 -0.03465 -0.03953 2.12551 A3 2.09615 0.00270 0.00111 0.00525 0.00636 2.10251 A4 2.06899 0.00153 0.01384 0.04060 0.05445 2.12344 A5 2.27679 -0.01675 -0.02917 -0.18263 -0.21179 2.06499 A6 1.93712 0.01522 0.01531 0.14198 0.15729 2.09440 A7 2.04121 -0.00289 -0.02790 -0.02492 -0.07342 1.96779 A8 2.06578 -0.00973 0.00033 -0.09929 -0.11151 1.95427 A9 1.81621 0.00167 0.04082 -0.02057 0.02704 1.84325 A10 2.01350 0.00053 -0.00227 -0.01204 -0.04029 1.97322 A11 1.60388 0.01349 0.09038 0.12174 0.21422 1.81809 A12 1.90027 0.00671 0.00412 0.02346 0.00423 1.90450 A13 2.14645 -0.01791 -0.00005 -0.12398 -0.13853 2.00792 A14 2.09607 0.00064 -0.02953 -0.03695 -0.08993 2.00614 A15 1.52562 0.01287 0.08328 0.09199 0.18556 1.71118 A16 1.86783 -0.00255 0.06385 -0.06031 0.01371 1.88155 A17 1.92678 0.01654 0.01500 0.14798 0.16298 2.08975 A18 2.28162 -0.01799 -0.02940 -0.18707 -0.21646 2.06516 A19 2.07436 0.00146 0.01436 0.03910 0.05346 2.12783 A20 2.16606 -0.00409 -0.00489 -0.03536 -0.04025 2.12581 A21 2.09430 0.00285 0.00113 0.00635 0.00748 2.10178 A22 2.02281 0.00123 0.00376 0.02902 0.03278 2.05559 A23 3.88199 -0.00807 0.04115 -0.11985 -0.08447 3.79752 A24 3.42589 0.01959 0.08740 0.11546 0.18979 3.61568 A25 2.01273 0.00422 -0.05780 0.10855 0.04747 2.06020 A26 1.78235 0.01885 -0.08032 0.29333 0.22615 2.00850 D1 -3.13504 0.00018 0.00112 -0.00430 -0.00307 -3.13811 D2 0.03512 -0.00035 0.00156 -0.00460 -0.00315 0.03196 D3 0.00976 0.00005 0.00140 -0.00728 -0.00577 0.00400 D4 -3.10327 -0.00048 0.00185 -0.00759 -0.00585 -3.10912 D5 -0.74842 -0.01133 -0.06407 -0.10720 -0.16301 -0.91143 D6 3.00148 0.00865 0.00346 0.12411 0.12169 3.12316 D7 0.98875 0.00443 0.06125 0.01556 0.07421 1.06296 D8 2.42004 -0.01169 -0.06369 -0.10661 -0.16190 2.25815 D9 -0.11324 0.00829 0.00384 0.12469 0.12280 0.00956 D10 -2.12597 0.00407 0.06163 0.01614 0.07533 -2.05064 D11 -0.57769 -0.01903 -0.06915 -0.23974 -0.30350 -0.88118 D12 3.11170 -0.00169 -0.00362 0.00848 0.00577 3.11747 D13 -3.12036 0.00173 0.00264 -0.00829 -0.00656 -3.12692 D14 0.56903 0.01907 0.06816 0.23994 0.30271 0.87174 D15 0.09292 -0.00774 0.00137 -0.16475 -0.14827 -0.05535 D16 -3.01641 -0.00813 0.00273 -0.16719 -0.14920 3.11757 D17 -2.44268 0.01062 0.06698 0.09681 0.15280 -2.28988 D18 0.73118 0.01023 0.06833 0.09437 0.15186 0.88304 D19 2.14658 -0.00370 -0.07289 0.03644 -0.04079 2.10579 D20 -0.96275 -0.00409 -0.07154 0.03400 -0.04173 -1.00447 D21 -0.04015 0.00041 -0.00238 0.00635 0.00408 -0.03607 D22 3.09661 0.00065 -0.00321 0.01135 0.00826 3.10487 D23 3.13598 -0.00019 -0.00087 0.00258 0.00160 3.13757 D24 -0.01045 0.00006 -0.00169 0.00758 0.00578 -0.00468 Item Value Threshold Converged? Maximum Force 0.028292 0.000450 NO RMS Force 0.010430 0.000300 NO Maximum Displacement 0.579629 0.001800 NO RMS Displacement 0.164439 0.001200 NO Predicted change in Energy=-4.712756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.895220 -1.547285 0.073636 2 1 0 -6.459332 -2.519537 0.035235 3 1 0 -7.968641 -1.480291 0.102760 4 6 0 -6.171618 -0.477149 0.084820 5 1 0 -6.617566 0.512141 0.127182 6 6 0 -4.695679 -0.623626 0.000782 7 1 0 -4.302518 -1.305208 0.735550 8 6 0 -4.018469 0.667743 -0.000435 9 1 0 -4.471063 1.304171 -0.747792 10 6 0 -2.548692 0.600625 -0.049731 11 1 0 -2.052894 -0.364724 -0.029512 12 6 0 -1.885714 1.707786 -0.080785 13 1 0 -2.374594 2.654839 -0.104247 14 1 0 -0.809859 1.698700 -0.083094 15 1 0 -4.301161 1.255976 0.896104 16 1 0 -4.500671 -1.125946 -0.966709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066183 0.000000 3 H 1.075904 1.833741 0.000000 4 C 1.291866 2.063150 2.058132 0.000000 5 H 2.078749 3.037197 2.407444 1.085983 0.000000 6 C 2.386721 2.589621 3.384753 1.485569 2.235977 7 H 2.686789 2.572331 3.724451 2.145383 3.005382 8 C 3.631464 4.014703 4.497617 2.440101 2.606875 9 H 3.831721 4.380307 4.550793 2.599659 2.449564 10 C 4.849850 5.003573 5.807694 3.782234 4.073679 11 H 4.985701 4.905518 6.021465 4.121844 4.650771 12 C 5.976160 6.229101 6.870190 4.813557 4.885001 13 H 6.174589 6.593839 6.959563 4.925697 4.758941 14 H 6.898739 7.051530 7.835093 5.788866 5.931407 15 H 3.906901 4.433204 4.644024 2.675914 2.551522 16 H 2.644562 2.604293 3.646387 2.078152 2.891568 6 7 8 9 10 6 C 0.000000 7 H 1.076575 0.000000 8 C 1.458166 2.124828 0.000000 9 H 2.080196 3.006255 1.080936 0.000000 10 C 2.472023 2.706432 1.472135 2.162817 0.000000 11 H 2.655609 2.555511 2.220433 3.024678 1.085414 12 C 3.652127 3.947844 2.374192 2.700339 1.290856 13 H 4.018308 4.483762 2.581018 2.575585 2.062299 14 H 4.527673 4.678921 3.371184 3.741910 2.056798 15 H 2.118998 2.566212 1.108925 1.653355 2.096482 16 H 1.107426 1.723103 2.093687 2.440137 2.762629 11 12 13 14 15 11 H 0.000000 12 C 2.079874 0.000000 13 H 3.037571 1.066050 0.000000 14 H 2.409508 1.075896 1.833860 0.000000 15 H 2.922010 2.644395 2.582476 3.652947 0.000000 16 H 2.729361 3.956374 4.422485 4.730908 3.030417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987434 -0.121399 -0.001716 2 1 0 -3.097339 -1.181874 -0.009538 3 1 0 -3.882714 0.475163 -0.014231 4 6 0 -1.825157 0.442067 0.021405 5 1 0 -1.715504 1.522442 0.032557 6 6 0 -0.620309 -0.426600 -0.004558 7 1 0 -0.641058 -1.189921 0.754338 8 6 0 0.613163 0.351064 0.001220 9 1 0 0.560190 1.104705 -0.771853 10 6 0 1.851612 -0.444783 0.008591 11 1 0 1.795476 -1.527452 0.061510 12 6 0 2.981122 0.179744 -0.013322 13 1 0 3.034143 1.243021 -0.068956 14 1 0 3.906875 -0.367106 0.025242 15 1 0 0.640970 1.029673 0.877822 16 1 0 -0.679020 -0.989212 -0.956615 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5783619 1.3875152 1.3194988 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 216.9159598079 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= 6.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008626 0.000150 -0.001725 Ang= 1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722269. 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) = -231.666796500 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.9995 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 -0.041355053 -0.012098629 0.002191571 2 1 0.000325673 -0.006448149 -0.000610658 3 1 0.000484887 -0.005512186 0.000339379 4 6 0.003124612 0.011327661 0.005747907 5 1 0.005322693 -0.007105030 -0.000220837 6 6 -0.002339749 -0.031006217 -0.030295063 7 1 -0.000998391 0.000857548 0.010541943 8 6 -0.015433581 0.042052824 0.027710429 9 1 0.009452825 -0.002248026 -0.016477017 10 6 -0.001347108 -0.015168591 -0.004870589 11 1 -0.004992840 0.006743817 -0.000249661 12 6 0.042601778 0.015455285 -0.002146667 13 1 -0.000688204 0.006472373 0.000319294 14 1 -0.000802627 0.005575270 -0.000716706 15 1 0.004359572 -0.014840357 -0.000194217 16 1 0.002285512 0.005942408 0.008930893 ------------------------------------------------------------------- Cartesian Forces: Max 0.042601778 RMS 0.014535069 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 0.054397442 RMS 0.014175695 Search for a local minimum. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.42D-02 DEPred=-4.71D-02 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 4.0363D+00 2.6524D+00 Trust test= 5.13D-01 RLast= 8.84D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01239 0.01251 0.01844 Eigenvalues --- 0.02656 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.03115 0.04924 0.06115 0.07472 0.10530 Eigenvalues --- 0.12765 0.13891 0.15282 0.15994 0.16000 Eigenvalues --- 0.16000 0.16155 0.16985 0.17618 0.20601 Eigenvalues --- 0.21713 0.22025 0.28521 0.31820 0.34211 Eigenvalues --- 0.37172 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37396 0.38459 0.46041 Eigenvalues --- 0.53932 0.69133 RFO step: Lambda=-3.23867472D-02 EMin= 2.36824772D-03 Quartic linear search produced a step of -0.18429. Iteration 1 RMS(Cart)= 0.12889880 RMS(Int)= 0.00504427 Iteration 2 RMS(Cart)= 0.00667842 RMS(Int)= 0.00112741 Iteration 3 RMS(Cart)= 0.00002956 RMS(Int)= 0.00112730 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00112730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01479 0.00604 0.00216 0.01029 0.01245 2.02724 R2 2.03316 -0.00082 -0.00100 -0.00165 -0.00265 2.03051 R3 2.44127 0.04262 0.00614 0.04042 0.04656 2.48783 R4 2.05221 -0.00867 -0.00079 -0.01181 -0.01260 2.03961 R5 2.80732 0.03035 -0.00057 0.07151 0.07094 2.87825 R6 2.03443 0.00629 0.01482 -0.00035 0.01448 2.04891 R7 2.75554 0.05440 0.00733 0.15963 0.16695 2.92249 R8 2.09273 -0.01010 0.01590 -0.02331 -0.00741 2.08532 R9 2.04267 0.00611 0.01394 -0.00202 0.01193 2.05460 R10 2.78193 0.03410 0.00244 0.07212 0.07457 2.85650 R11 2.09556 -0.00914 0.01528 -0.02484 -0.00956 2.08600 R12 2.05114 -0.00828 -0.00074 -0.01197 -0.01271 2.03843 R13 2.43936 0.04476 0.00632 0.04411 0.05043 2.48979 R14 2.01454 0.00606 0.00217 0.01000 0.01217 2.02672 R15 2.03315 -0.00085 -0.00104 -0.00139 -0.00244 2.03071 A1 2.05516 -0.00527 -0.00611 -0.00586 -0.01198 2.04318 A2 2.12551 -0.00056 0.00729 -0.00805 -0.00076 2.12475 A3 2.10251 0.00583 -0.00117 0.01391 0.01274 2.11525 A4 2.12344 -0.01300 -0.01003 -0.06386 -0.07390 2.04954 A5 2.06499 0.02998 0.03903 0.08298 0.12201 2.18700 A6 2.09440 -0.01695 -0.02899 -0.01909 -0.04807 2.04633 A7 1.96779 -0.00604 0.01353 -0.01096 0.00235 1.97014 A8 1.95427 0.00934 0.02055 -0.02331 -0.00080 1.95347 A9 1.84325 0.00055 -0.00498 0.08875 0.08164 1.92489 A10 1.97322 -0.00481 0.00742 -0.10533 -0.09495 1.87827 A11 1.81809 0.00410 -0.03948 0.12443 0.08086 1.89895 A12 1.90450 -0.00080 -0.00078 -0.02537 -0.02376 1.88074 A13 2.00792 0.00775 0.02553 -0.06044 -0.03420 1.97372 A14 2.00614 -0.01059 0.01657 -0.05014 -0.03181 1.97434 A15 1.71118 0.00972 -0.03420 0.14721 0.11194 1.82312 A16 1.88155 0.00092 -0.00253 0.03534 0.03133 1.91287 A17 2.08975 -0.01685 -0.03003 -0.01554 -0.04557 2.04418 A18 2.06516 0.03096 0.03989 0.08179 0.12168 2.18684 A19 2.12783 -0.01408 -0.00985 -0.06613 -0.07599 2.05184 A20 2.12581 -0.00063 0.00742 -0.00909 -0.00167 2.12414 A21 2.10178 0.00599 -0.00138 0.01530 0.01393 2.11571 A22 2.05559 -0.00536 -0.00604 -0.00621 -0.01225 2.04334 A23 3.79752 0.00990 0.01557 0.06544 0.08084 3.87835 A24 3.61568 0.00891 -0.03498 0.12184 0.08817 3.70385 A25 2.06020 0.00147 -0.00875 -0.01849 -0.02751 2.03268 A26 2.00850 -0.00378 -0.04168 0.04405 0.00054 2.00904 D1 -3.13811 0.00003 0.00057 0.00286 0.00338 -3.13473 D2 0.03196 -0.00075 0.00058 0.00197 0.00259 0.03456 D3 0.00400 -0.00005 0.00106 0.00311 0.00413 0.00813 D4 -3.10912 -0.00083 0.00108 0.00222 0.00334 -3.10578 D5 -0.91143 -0.00142 0.03004 -0.09160 -0.06414 -0.97557 D6 3.12316 0.00232 -0.02243 0.08337 0.06213 -3.09789 D7 1.06296 0.00085 -0.01368 0.10185 0.08965 1.15261 D8 2.25815 -0.00224 0.02984 -0.09168 -0.06448 2.19366 D9 0.00956 0.00150 -0.02263 0.08329 0.06179 0.07135 D10 -2.05064 0.00003 -0.01388 0.10177 0.08931 -1.96134 D11 -0.88118 -0.00628 0.05593 -0.13127 -0.07576 -0.95694 D12 3.11747 0.00261 -0.00106 0.01447 0.01343 3.13090 D13 -3.12692 -0.00191 0.00121 -0.00556 -0.00437 -3.13129 D14 0.87174 0.00697 -0.05579 0.14018 0.08481 0.95655 D15 -0.05535 0.00001 0.02732 -0.06682 -0.04123 -0.09658 D16 3.11757 -0.00086 0.02750 -0.06980 -0.04412 3.07345 D17 -2.28988 0.00391 -0.02816 0.07599 0.04908 -2.24079 D18 0.88304 0.00304 -0.02799 0.07301 0.04619 0.92924 D19 2.10579 -0.00318 0.00752 -0.09812 -0.09000 2.01579 D20 -1.00447 -0.00405 0.00769 -0.10110 -0.09289 -1.09737 D21 -0.03607 0.00085 -0.00075 0.00120 0.00039 -0.03568 D22 3.10487 0.00093 -0.00152 0.00243 0.00084 3.10571 D23 3.13757 -0.00002 -0.00029 -0.00288 -0.00311 3.13446 D24 -0.00468 0.00007 -0.00106 -0.00165 -0.00266 -0.00733 Item Value Threshold Converged? Maximum Force 0.054397 0.000450 NO RMS Force 0.014176 0.000300 NO Maximum Displacement 0.434102 0.001800 NO RMS Displacement 0.126262 0.001200 NO Predicted change in Energy=-2.188583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023369 -1.629077 0.087843 2 1 0 -6.651319 -2.635177 0.074461 3 1 0 -8.089877 -1.502601 0.121258 4 6 0 -6.214042 -0.591022 0.063165 5 1 0 -6.663090 0.390189 0.085577 6 6 0 -4.695326 -0.660896 -0.028883 7 1 0 -4.252214 -1.258303 0.759991 8 6 0 -4.048220 0.742605 0.027193 9 1 0 -4.498621 1.346982 -0.756372 10 6 0 -2.538991 0.702839 -0.047382 11 1 0 -2.071551 -0.269253 -0.037112 12 6 0 -1.750974 1.757759 -0.093084 13 1 0 -2.144877 2.755108 -0.112415 14 1 0 -0.681585 1.653777 -0.112440 15 1 0 -4.359787 1.232122 0.966245 16 1 0 -4.389848 -1.076837 -1.004280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072771 0.000000 3 H 1.074501 1.831493 0.000000 4 C 1.316502 2.090432 2.086411 0.000000 5 H 2.051156 3.025409 2.370580 1.079315 0.000000 6 C 2.524041 2.781074 3.500570 1.523106 2.233825 7 H 2.875511 2.849814 3.898118 2.186230 2.997446 8 C 3.805269 4.264712 4.624370 2.543746 2.639157 9 H 3.992991 4.602388 4.667706 2.714805 2.511823 10 C 5.056261 5.297966 5.975345 3.897730 4.138070 11 H 5.136656 5.155998 6.145444 4.156179 4.640274 12 C 6.269095 6.583262 7.131451 5.045806 5.102063 13 H 6.562079 7.028380 7.316128 5.271197 5.103557 14 H 7.143912 7.353080 8.056063 5.973110 6.116720 15 H 4.006585 4.582838 4.701733 2.752757 2.605692 16 H 2.903987 2.950654 3.890800 2.168672 2.916776 6 7 8 9 10 6 C 0.000000 7 H 1.084235 0.000000 8 C 1.546515 2.140617 0.000000 9 H 2.144646 3.024497 1.087248 0.000000 10 C 2.551450 2.726364 1.511593 2.181224 0.000000 11 H 2.652856 2.523664 2.221533 3.003368 1.078688 12 C 3.810935 4.010058 2.514427 2.856266 1.317541 13 H 4.263901 4.616214 2.773513 2.817377 2.090780 14 H 4.634093 4.689428 3.490553 3.883110 2.087696 15 H 2.164806 2.501266 1.103866 1.732015 2.150088 16 H 1.103505 1.778912 2.119202 2.438890 2.740178 11 12 13 14 15 11 H 0.000000 12 C 2.052969 0.000000 13 H 3.026187 1.072492 0.000000 14 H 2.373969 1.074607 1.831435 0.000000 15 H 2.914940 2.864328 2.896346 3.856232 0.000000 16 H 2.638580 3.978551 4.529804 4.690720 3.035649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135037 -0.106633 0.008941 2 1 0 -3.325600 -1.162136 0.029814 3 1 0 -3.989799 0.544337 -0.004217 4 6 0 -1.910200 0.375902 -0.001623 5 1 0 -1.798806 1.449355 -0.016198 6 6 0 -0.635840 -0.457819 -0.029369 7 1 0 -0.578561 -1.167626 0.788224 8 6 0 0.632916 0.424660 0.027179 9 1 0 0.572763 1.144363 -0.785543 10 6 0 1.913949 -0.377675 0.015932 11 1 0 1.822167 -1.451388 0.063746 12 6 0 3.129559 0.129407 -0.016833 13 1 0 3.297719 1.187241 -0.071126 14 1 0 3.997863 -0.503132 0.010067 15 1 0 0.588842 1.039065 0.943194 16 1 0 -0.558672 -1.007131 -0.983321 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0944819 1.2690674 1.2152186 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 210.7961208174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001666 0.000709 0.000255 Ang= 0.21 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=4721939. 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) = -231.683218577 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.002080956 0.000690147 0.000692960 2 1 -0.000799607 -0.002015408 -0.000534542 3 1 0.000968980 -0.001382502 0.000763981 4 6 -0.000791184 -0.001563117 -0.000172496 5 1 0.005059794 0.000275338 -0.000442121 6 6 0.008651041 0.006556516 -0.014629215 7 1 -0.005289237 -0.004346386 -0.000650231 8 6 -0.015488903 0.009069513 0.015288576 9 1 0.007383437 0.000059711 -0.003198796 10 6 0.005831227 0.000909945 -0.001357557 11 1 -0.004055618 -0.000610249 0.000358749 12 6 -0.002007916 -0.002300961 -0.000766287 13 1 0.000653667 0.002278837 0.000431726 14 1 -0.001141385 0.001319917 -0.000657086 15 1 0.005545390 -0.006021723 -0.006830546 16 1 -0.006600644 -0.002919577 0.011702884 ------------------------------------------------------------------- Cartesian Forces: Max 0.015488903 RMS 0.005435233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011071036 RMS 0.003173256 Search for a local minimum. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.64D-02 DEPred=-2.19D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 4.4608D+00 1.3875D+00 Trust test= 7.50D-01 RLast= 4.62D-01 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.01219 0.01229 0.01844 Eigenvalues --- 0.02676 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.03594 0.05287 0.06191 0.07392 0.10938 Eigenvalues --- 0.12386 0.14409 0.15374 0.15996 0.16000 Eigenvalues --- 0.16000 0.16139 0.17252 0.18399 0.20591 Eigenvalues --- 0.21768 0.22025 0.28465 0.32161 0.35377 Eigenvalues --- 0.36892 0.37189 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37393 0.37704 0.44005 Eigenvalues --- 0.53939 0.64945 RFO step: Lambda=-4.34154450D-03 EMin= 2.36825855D-03 Quartic linear search produced a step of -0.04374. Iteration 1 RMS(Cart)= 0.06061000 RMS(Int)= 0.00249744 Iteration 2 RMS(Cart)= 0.00294797 RMS(Int)= 0.00058730 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00058728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00162 -0.00054 0.00229 0.00174 2.02898 R2 2.03051 -0.00110 0.00012 -0.00248 -0.00237 2.02815 R3 2.48783 0.00077 -0.00204 -0.00366 -0.00570 2.48213 R4 2.03961 -0.00186 0.00055 -0.00392 -0.00337 2.03624 R5 2.87825 -0.00666 -0.00310 -0.01526 -0.01836 2.85989 R6 2.04891 -0.00024 -0.00063 0.00254 0.00190 2.05081 R7 2.92249 0.00302 -0.00730 0.01631 0.00900 2.93149 R8 2.08532 -0.01107 0.00032 -0.02544 -0.02512 2.06020 R9 2.05460 -0.00072 -0.00052 -0.00016 -0.00068 2.05392 R10 2.85650 -0.00066 -0.00326 0.00638 0.00312 2.85962 R11 2.08600 -0.01005 0.00042 -0.02588 -0.02546 2.06055 R12 2.03843 -0.00120 0.00056 -0.00256 -0.00200 2.03643 R13 2.48979 -0.00042 -0.00221 -0.00512 -0.00732 2.48247 R14 2.02672 0.00187 -0.00053 0.00289 0.00236 2.02907 R15 2.03071 -0.00125 0.00011 -0.00279 -0.00268 2.02803 A1 2.04318 -0.00182 0.00052 -0.00460 -0.00408 2.03910 A2 2.12475 0.00108 0.00003 0.00415 0.00418 2.12893 A3 2.11525 0.00074 -0.00056 0.00046 -0.00010 2.11515 A4 2.04954 0.00590 0.00323 0.02437 0.02754 2.07709 A5 2.18700 -0.00215 -0.00534 -0.00398 -0.00938 2.17762 A6 2.04633 -0.00374 0.00210 -0.01990 -0.01786 2.02846 A7 1.97014 -0.00534 -0.00010 -0.05392 -0.05510 1.91504 A8 1.95347 -0.00034 0.00004 -0.00978 -0.00945 1.94402 A9 1.92489 -0.00370 -0.00357 -0.02401 -0.02854 1.89635 A10 1.87827 0.00443 0.00415 0.00199 0.00461 1.88288 A11 1.89895 -0.00068 -0.00354 -0.02041 -0.02734 1.87161 A12 1.88074 0.00219 0.00104 0.01926 0.02033 1.90107 A13 1.97372 -0.00007 0.00150 0.00151 0.00321 1.97693 A14 1.97434 -0.00444 0.00139 -0.03431 -0.03278 1.94156 A15 1.82312 0.00228 -0.00490 0.06182 0.05692 1.88004 A16 1.91287 -0.00009 -0.00137 0.03300 0.03181 1.94468 A17 2.04418 -0.00320 0.00199 -0.01686 -0.01493 2.02925 A18 2.18684 -0.00159 -0.00532 -0.00068 -0.00605 2.18078 A19 2.05184 0.00480 0.00332 0.01802 0.02129 2.07313 A20 2.12414 0.00111 0.00007 0.00407 0.00415 2.12828 A21 2.11571 0.00069 -0.00061 0.00051 -0.00010 2.11560 A22 2.04334 -0.00179 0.00054 -0.00458 -0.00404 2.03930 A23 3.87835 -0.00405 -0.00354 -0.03379 -0.03799 3.84036 A24 3.70385 0.00446 -0.00386 0.08108 0.07726 3.78111 A25 2.03268 0.00566 0.00120 0.12564 0.12564 2.15832 A26 2.00904 0.00259 -0.00002 -0.05320 -0.05303 1.95601 D1 -3.13473 -0.00023 -0.00015 -0.00180 -0.00179 -3.13652 D2 0.03456 -0.00073 -0.00011 -0.02347 -0.02373 0.01082 D3 0.00813 -0.00044 -0.00018 -0.00719 -0.00722 0.00091 D4 -3.10578 -0.00094 -0.00015 -0.02886 -0.02916 -3.13493 D5 -0.97557 0.00352 0.00281 0.07756 0.07985 -0.89573 D6 -3.09789 0.00188 -0.00272 0.12171 0.11849 -2.97940 D7 1.15261 -0.00377 -0.00392 -0.00393 -0.00714 1.14547 D8 2.19366 0.00288 0.00282 0.05530 0.05781 2.25147 D9 0.07135 0.00124 -0.00270 0.09944 0.09645 0.16780 D10 -1.96134 -0.00442 -0.00391 -0.02619 -0.02918 -1.99052 D11 -0.95694 -0.00388 0.00331 -0.04650 -0.04391 -1.00085 D12 3.13090 0.00026 -0.00059 -0.01772 -0.01904 3.11186 D13 -3.13129 -0.00003 0.00019 0.02683 0.02775 -3.10353 D14 0.95655 0.00410 -0.00371 0.05560 0.05262 1.00917 D15 -0.09658 -0.00032 0.00180 -0.01895 -0.01720 -0.11378 D16 3.07345 -0.00091 0.00193 -0.03995 -0.03792 3.03554 D17 -2.24079 0.00028 -0.00215 -0.01907 -0.02128 -2.26207 D18 0.92924 -0.00031 -0.00202 -0.04007 -0.04199 0.88724 D19 2.01579 0.00020 0.00394 -0.09668 -0.09286 1.92292 D20 -1.09737 -0.00039 0.00406 -0.11768 -0.11358 -1.21094 D21 -0.03568 0.00068 -0.00002 0.02190 0.02200 -0.01367 D22 3.10571 0.00080 -0.00004 0.02447 0.02455 3.13026 D23 3.13446 0.00020 0.00014 0.00134 0.00136 3.13582 D24 -0.00733 0.00032 0.00012 0.00391 0.00391 -0.00343 Item Value Threshold Converged? Maximum Force 0.011071 0.000450 NO RMS Force 0.003173 0.000300 NO Maximum Displacement 0.211761 0.001800 NO RMS Displacement 0.060851 0.001200 NO Predicted change in Energy=-2.446121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002038 -1.612932 0.124802 2 1 0 -6.627628 -2.618669 0.158327 3 1 0 -8.066195 -1.489749 0.190054 4 6 0 -6.202833 -0.576474 0.014000 5 1 0 -6.629971 0.412484 -0.010374 6 6 0 -4.695279 -0.656555 -0.091920 7 1 0 -4.303883 -1.272421 0.711367 8 6 0 -4.044789 0.746997 0.023715 9 1 0 -4.454587 1.390297 -0.750596 10 6 0 -2.533116 0.712037 -0.035738 11 1 0 -2.078443 -0.264971 -0.039502 12 6 0 -1.756789 1.771092 -0.073678 13 1 0 -2.155659 2.767990 -0.077252 14 1 0 -0.688225 1.676576 -0.104818 15 1 0 -4.396988 1.120063 0.985867 16 1 0 -4.437268 -1.147554 -1.030490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073692 0.000000 3 H 1.073248 1.828919 0.000000 4 C 1.313488 2.090894 2.082591 0.000000 5 H 2.063738 3.035844 2.391945 1.077534 0.000000 6 C 2.506544 2.765228 3.483791 1.513390 2.211905 7 H 2.782094 2.741901 3.804470 2.139316 2.961502 8 C 3.784813 4.244630 4.604607 2.531565 2.606957 9 H 4.034255 4.649736 4.714149 2.740284 2.497266 10 C 5.040092 5.281694 5.959347 3.889673 4.107870 11 H 5.107424 5.125827 6.116040 4.136482 4.601760 12 C 6.245291 6.561166 7.107127 5.028525 5.059419 13 H 6.536107 7.005005 7.289323 5.251037 5.056911 14 H 7.123049 7.334499 8.034116 5.958293 6.075458 15 H 3.872594 4.431557 4.572474 2.661549 2.545462 16 H 2.851197 2.893983 3.843948 2.129391 2.877898 6 7 8 9 10 6 C 0.000000 7 H 1.085243 0.000000 8 C 1.551280 2.148964 0.000000 9 H 2.163652 3.041400 1.086889 0.000000 10 C 2.559522 2.762582 1.513246 2.159424 0.000000 11 H 2.646491 2.555650 2.212373 2.981883 1.077630 12 C 3.811631 4.045610 2.508625 2.807373 1.313667 13 H 4.263496 4.643459 2.768288 2.763423 2.090727 14 H 4.636826 4.736637 3.485278 3.832032 2.082962 15 H 2.099280 2.409979 1.090394 1.758309 2.164297 16 H 1.090212 1.751413 2.203341 2.553297 2.841374 11 12 13 14 15 11 H 0.000000 12 C 2.061598 0.000000 13 H 3.034179 1.073739 0.000000 14 H 2.388845 1.073188 1.829018 0.000000 15 H 2.888832 2.918411 2.978161 3.905666 0.000000 16 H 2.706485 4.076635 4.630971 4.784131 3.034700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116543 -0.098657 0.055189 2 1 0 -3.308528 -1.153151 0.118417 3 1 0 -3.970222 0.551396 0.078095 4 6 0 -1.897962 0.381995 -0.041178 5 1 0 -1.760094 1.449213 -0.097005 6 6 0 -0.640080 -0.458147 -0.088553 7 1 0 -0.637656 -1.160901 0.738419 8 6 0 0.632296 0.421324 0.030018 9 1 0 0.627327 1.157988 -0.769125 10 6 0 1.915586 -0.380598 0.028531 11 1 0 1.808184 -1.452482 0.057103 12 6 0 3.124219 0.133517 0.003747 13 1 0 3.289925 1.193844 -0.030347 14 1 0 3.995466 -0.493015 0.014650 15 1 0 0.495963 0.952920 0.972237 16 1 0 -0.645468 -1.042420 -1.008965 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9814039 1.2768671 1.2230115 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 211.2859461461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002675 0.000377 0.000844 Ang= -0.32 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=4721953. 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) = -231.684437209 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.002434130 -0.000514814 0.000898954 2 1 -0.000343369 -0.001157384 0.000038724 3 1 -0.000199771 -0.001377376 -0.000080785 4 6 -0.001773496 0.002576106 0.000754488 5 1 0.000613698 -0.000363265 -0.000589006 6 6 0.003973683 -0.001664172 -0.004225605 7 1 -0.000553666 -0.001534317 -0.000280965 8 6 -0.010899012 -0.007772633 0.002739980 9 1 0.002723236 0.000423232 0.001004791 10 6 -0.000792441 -0.002911655 0.000675921 11 1 -0.001448213 0.000166684 0.000587195 12 6 0.001258919 0.001271945 -0.000780610 13 1 0.000425043 0.001108433 0.000110387 14 1 0.000124770 0.001245263 -0.000117829 15 1 0.006653890 0.005867738 -0.002415356 16 1 0.002670859 0.004636217 0.001679716 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899012 RMS 0.002853765 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 0.009609779 RMS 0.002167383 Search for a local minimum. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.22D-03 DEPred=-2.45D-03 R= 4.98D-01 Trust test= 4.98D-01 RLast= 3.29D-01 DXMaxT set to 2.65D+00 ITU= 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.01241 0.01248 0.02628 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03353 Eigenvalues --- 0.03914 0.05259 0.06611 0.07313 0.11774 Eigenvalues --- 0.11980 0.13794 0.15421 0.15999 0.16000 Eigenvalues --- 0.16027 0.16166 0.16460 0.17840 0.20676 Eigenvalues --- 0.21614 0.22073 0.28965 0.31173 0.33061 Eigenvalues --- 0.36556 0.37177 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37319 0.37341 0.37675 0.44008 Eigenvalues --- 0.53927 0.65735 RFO step: Lambda=-3.02465457D-03 EMin= 2.35770684D-03 Quartic linear search produced a step of -0.31114. Iteration 1 RMS(Cart)= 0.07903026 RMS(Int)= 0.00295139 Iteration 2 RMS(Cart)= 0.00438336 RMS(Int)= 0.00068514 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00068510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02898 0.00097 -0.00054 0.00356 0.00302 2.03200 R2 2.02815 0.00004 0.00074 -0.00210 -0.00136 2.02678 R3 2.48213 0.00429 0.00177 0.00253 0.00431 2.48644 R4 2.03624 -0.00056 0.00105 -0.00452 -0.00347 2.03278 R5 2.85989 0.00415 0.00571 -0.01039 -0.00468 2.85521 R6 2.05081 0.00046 -0.00059 0.00174 0.00115 2.05196 R7 2.93149 -0.00123 -0.00280 -0.00210 -0.00490 2.92659 R8 2.06020 -0.00290 0.00782 -0.03213 -0.02432 2.03588 R9 2.05392 -0.00149 0.00021 -0.00376 -0.00355 2.05037 R10 2.85962 -0.00047 -0.00097 0.00054 -0.00043 2.85919 R11 2.06055 -0.00227 0.00792 -0.03031 -0.02239 2.03816 R12 2.03643 -0.00076 0.00062 -0.00332 -0.00269 2.03373 R13 2.48247 0.00401 0.00228 0.00025 0.00253 2.48500 R14 2.02907 0.00087 -0.00073 0.00405 0.00332 2.03239 R15 2.02803 0.00002 0.00083 -0.00249 -0.00166 2.02638 A1 2.03910 -0.00142 0.00127 -0.01139 -0.01012 2.02898 A2 2.12893 0.00004 -0.00130 0.00452 0.00322 2.13214 A3 2.11515 0.00138 0.00003 0.00688 0.00691 2.12206 A4 2.07709 0.00035 -0.00857 0.03342 0.02486 2.10194 A5 2.17762 0.00027 0.00292 -0.01457 -0.01165 2.16597 A6 2.02846 -0.00061 0.00556 -0.01877 -0.01321 2.01526 A7 1.91504 -0.00113 0.01714 -0.04076 -0.02384 1.89120 A8 1.94402 0.00207 0.00294 0.01829 0.02086 1.96488 A9 1.89635 0.00250 0.00888 0.01448 0.02392 1.92027 A10 1.88288 0.00132 -0.00143 0.04789 0.04704 1.92992 A11 1.87161 0.00011 0.00851 0.00346 0.01358 1.88519 A12 1.90107 -0.00003 -0.00633 0.00003 -0.00721 1.89386 A13 1.97693 -0.00249 -0.00100 -0.01827 -0.02040 1.95652 A14 1.94156 0.00033 0.01020 -0.06543 -0.05740 1.88417 A15 1.88004 -0.00077 -0.01771 0.02430 0.00543 1.88547 A16 1.94468 -0.00510 -0.00990 -0.02047 -0.03185 1.91284 A17 2.02925 -0.00086 0.00464 -0.01769 -0.01306 2.01619 A18 2.18078 -0.00085 0.00188 -0.01434 -0.01248 2.16831 A19 2.07313 0.00172 -0.00662 0.03217 0.02553 2.09865 A20 2.12828 0.00024 -0.00129 0.00538 0.00409 2.13237 A21 2.11560 0.00115 0.00003 0.00580 0.00583 2.12143 A22 2.03930 -0.00139 0.00126 -0.01118 -0.00992 2.02938 A23 3.84036 0.00457 0.01182 0.03277 0.04479 3.88515 A24 3.78111 -0.00080 -0.02404 0.02433 -0.00178 3.77933 A25 2.15832 -0.00315 -0.03909 -0.03429 -0.07272 2.08560 A26 1.95601 0.00961 0.01650 0.11930 0.13581 2.09182 D1 -3.13652 -0.00008 0.00056 -0.00343 -0.00285 -3.13937 D2 0.01082 -0.00001 0.00738 -0.02162 -0.01425 -0.00343 D3 0.00091 0.00012 0.00225 -0.00378 -0.00151 -0.00061 D4 -3.13493 0.00018 0.00907 -0.02196 -0.01291 3.13534 D5 -0.89573 0.00072 -0.02484 0.10332 0.07848 -0.81725 D6 -2.97940 -0.00150 -0.03687 0.05863 0.02207 -2.95733 D7 1.14547 0.00165 0.00222 0.09292 0.09479 1.24026 D8 2.25147 0.00079 -0.01799 0.08544 0.06748 2.31895 D9 0.16780 -0.00143 -0.03001 0.04074 0.01107 0.17887 D10 -1.99052 0.00171 0.00908 0.07504 0.08379 -1.90673 D11 -1.00085 -0.00028 0.01366 -0.04804 -0.03415 -1.03500 D12 3.11186 0.00108 0.00592 0.04990 0.05709 -3.11423 D13 -3.10353 -0.00099 -0.00863 -0.03973 -0.04963 3.13002 D14 1.00917 0.00037 -0.01637 0.05822 0.04161 1.05079 D15 -0.11378 -0.00279 0.00535 -0.12078 -0.11399 -0.22777 D16 3.03554 -0.00290 0.01180 -0.14412 -0.13079 2.90475 D17 -2.26207 -0.00115 0.00662 -0.05707 -0.05062 -2.31270 D18 0.88724 -0.00127 0.01307 -0.08040 -0.06742 0.81983 D19 1.92292 0.00306 0.02889 -0.02954 -0.00205 1.92088 D20 -1.21094 0.00295 0.03534 -0.05287 -0.01884 -1.22979 D21 -0.01367 0.00017 -0.00685 0.02498 0.01820 0.00453 D22 3.13026 0.00014 -0.00764 0.02573 0.01816 -3.13476 D23 3.13582 0.00007 -0.00042 0.00132 0.00082 3.13665 D24 -0.00343 0.00003 -0.00122 0.00207 0.00078 -0.00264 Item Value Threshold Converged? Maximum Force 0.009610 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.243416 0.001800 NO RMS Displacement 0.078952 0.001200 NO Predicted change in Energy=-1.975650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993043 -1.635821 0.086751 2 1 0 -6.596336 -2.634935 0.112127 3 1 0 -8.060908 -1.548047 0.134439 4 6 0 -6.217428 -0.576112 0.005017 5 1 0 -6.644164 0.411089 -0.016402 6 6 0 -4.708883 -0.633255 -0.057316 7 1 0 -4.360429 -1.315891 0.711878 8 6 0 -4.053505 0.759492 0.113452 9 1 0 -4.414837 1.409428 -0.676656 10 6 0 -2.545298 0.695279 0.011395 11 1 0 -2.119045 -0.291811 0.058047 12 6 0 -1.768340 1.745988 -0.135539 13 1 0 -2.161242 2.745643 -0.190381 14 1 0 -0.702898 1.649988 -0.209508 15 1 0 -4.333847 1.195921 1.059075 16 1 0 -4.393489 -1.018743 -1.012613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075290 0.000000 3 H 1.072527 1.823950 0.000000 4 C 1.315767 2.096138 2.088020 0.000000 5 H 2.078990 3.049109 2.422422 1.075698 0.000000 6 C 2.498656 2.756430 3.479897 1.510913 2.199463 7 H 2.724665 2.664368 3.752450 2.120229 2.954369 8 C 3.791982 4.241241 4.624333 2.545223 2.617205 9 H 4.062448 4.662401 4.764280 2.767017 2.530319 10 C 5.022165 5.245129 5.955636 3.886002 4.108800 11 H 5.055991 5.053641 6.073689 4.108575 4.579991 12 C 6.227646 6.524061 7.107740 5.020587 5.056660 13 H 6.528426 6.979412 7.303927 5.246417 5.057371 14 H 7.102833 7.293601 8.030320 5.950763 6.072133 15 H 4.004436 4.548739 4.719671 2.792672 2.666492 16 H 2.889129 2.954598 3.878899 2.135006 2.846470 6 7 8 9 10 6 C 0.000000 7 H 1.085850 0.000000 8 C 1.548686 2.181635 0.000000 9 H 2.154670 3.059142 1.085011 0.000000 10 C 2.539848 2.798246 1.513019 2.116270 0.000000 11 H 2.614796 2.549517 2.202372 2.950367 1.076204 12 C 3.783347 4.100261 2.501430 2.722137 1.315007 13 H 4.233809 4.706013 2.760031 2.664700 2.095759 14 H 4.613489 4.798220 3.481932 3.748945 2.086793 15 H 2.175515 2.535834 1.078547 1.750687 2.132412 16 H 1.077343 1.750217 2.132072 2.451395 2.720712 11 12 13 14 15 11 H 0.000000 12 C 2.076799 0.000000 13 H 3.047889 1.075496 0.000000 14 H 2.418190 1.072312 1.824169 0.000000 15 H 2.849694 2.882967 2.946691 3.872888 0.000000 16 H 2.616838 3.912085 4.453044 4.624669 3.033181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113082 -0.121460 0.011804 2 1 0 -3.283392 -1.182272 0.055637 3 1 0 -3.986924 0.500260 0.025210 4 6 0 -1.903150 0.391644 -0.051683 5 1 0 -1.764825 1.457633 -0.092439 6 6 0 -0.634655 -0.429072 -0.065987 7 1 0 -0.702641 -1.177411 0.717874 8 6 0 0.636064 0.437054 0.117120 9 1 0 0.676779 1.163417 -0.687858 10 6 0 1.901613 -0.390410 0.063143 11 1 0 1.762322 -1.455521 0.129103 12 6 0 3.109674 0.112886 -0.065414 13 1 0 3.284240 1.171594 -0.138581 14 1 0 3.977864 -0.515224 -0.105115 15 1 0 0.595398 0.975427 1.050804 16 1 0 -0.537606 -0.941761 -1.008536 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8473238 1.2826623 1.2291329 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 211.5793731356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005657 0.000404 0.000613 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685304950 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002024362 0.001566168 0.000477679 2 1 0.000318462 0.000400482 0.000328376 3 1 -0.000732027 -0.000308776 -0.000467294 4 6 -0.001031551 0.000080563 -0.000183566 5 1 -0.002622710 -0.000685180 -0.000608195 6 6 0.001918894 0.005211968 0.005097014 7 1 0.003560629 0.001578876 -0.000839073 8 6 0.000285273 -0.003751111 -0.005151248 9 1 -0.003054519 0.001001933 0.001384692 10 6 0.000680540 -0.001370460 0.000175683 11 1 0.002215171 0.000826622 0.000770215 12 6 0.002068015 -0.000497335 -0.000417713 13 1 -0.000228571 -0.000500097 -0.000246273 14 1 0.000916134 0.000385120 0.000355421 15 1 -0.003029978 0.000392217 0.004593469 16 1 0.000760601 -0.004330992 -0.005269185 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269185 RMS 0.002211366 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 0.006444627 RMS 0.002006705 Search for a local minimum. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -8.68D-04 DEPred=-1.98D-03 R= 4.39D-01 Trust test= 4.39D-01 RLast= 3.35D-01 DXMaxT set to 2.65D+00 ITU= 0 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00237 0.01268 0.01301 0.02679 Eigenvalues --- 0.02681 0.02681 0.02682 0.02704 0.03647 Eigenvalues --- 0.04710 0.05416 0.06551 0.08569 0.11059 Eigenvalues --- 0.13076 0.13618 0.15282 0.16000 0.16000 Eigenvalues --- 0.16033 0.16096 0.17100 0.18035 0.20733 Eigenvalues --- 0.21504 0.22053 0.28911 0.31331 0.36444 Eigenvalues --- 0.36857 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37294 0.37325 0.37479 0.39183 0.44488 Eigenvalues --- 0.53956 0.65733 RFO step: Lambda=-8.84496431D-04 EMin= 2.10961408D-03 Quartic linear search produced a step of -0.34581. Iteration 1 RMS(Cart)= 0.05824796 RMS(Int)= 0.00135493 Iteration 2 RMS(Cart)= 0.00200412 RMS(Int)= 0.00018391 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00018391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 -0.00025 -0.00104 0.00159 0.00055 2.03255 R2 2.02678 0.00068 0.00047 0.00065 0.00112 2.02791 R3 2.48644 0.00012 -0.00149 0.00387 0.00238 2.48882 R4 2.03278 0.00042 0.00120 -0.00071 0.00049 2.03326 R5 2.85521 0.00610 0.00162 0.01184 0.01346 2.86867 R6 2.05196 -0.00044 -0.00040 -0.00135 -0.00175 2.05021 R7 2.92659 -0.00306 0.00169 -0.00581 -0.00411 2.92248 R8 2.03588 0.00644 0.00841 0.00124 0.00965 2.04554 R9 2.05037 0.00061 0.00123 -0.00109 0.00014 2.05051 R10 2.85919 0.00564 0.00015 0.00849 0.00863 2.86783 R11 2.03816 0.00497 0.00774 0.00113 0.00887 2.04703 R12 2.03373 0.00015 0.00093 -0.00087 0.00006 2.03379 R13 2.48500 0.00117 -0.00088 0.00428 0.00340 2.48841 R14 2.03239 -0.00037 -0.00115 0.00145 0.00031 2.03270 R15 2.02638 0.00085 0.00057 0.00079 0.00136 2.02774 A1 2.02898 0.00005 0.00350 -0.00641 -0.00291 2.02607 A2 2.13214 -0.00081 -0.00111 -0.00078 -0.00190 2.13025 A3 2.12206 0.00075 -0.00239 0.00720 0.00481 2.12687 A4 2.10194 -0.00372 -0.00860 -0.00321 -0.01183 2.09012 A5 2.16597 0.00206 0.00403 0.00241 0.00642 2.17239 A6 2.01526 0.00166 0.00457 0.00085 0.00540 2.02065 A7 1.89120 0.00369 0.00824 0.00617 0.01456 1.90576 A8 1.96488 -0.00058 -0.00721 -0.00075 -0.00791 1.95697 A9 1.92027 -0.00114 -0.00827 -0.00393 -0.01225 1.90802 A10 1.92992 -0.00367 -0.01627 -0.00455 -0.02080 1.90912 A11 1.88519 -0.00119 -0.00469 -0.00804 -0.01280 1.87239 A12 1.89386 -0.00009 0.00249 -0.00042 0.00230 1.89616 A13 1.95652 -0.00004 0.00706 -0.00700 0.00032 1.95685 A14 1.88417 0.00199 0.01985 0.00412 0.02461 1.90878 A15 1.88547 -0.00053 -0.00188 -0.00277 -0.00425 1.88122 A16 1.91284 0.00064 0.01101 -0.01228 -0.00087 1.91197 A17 2.01619 0.00149 0.00452 -0.00015 0.00433 2.02052 A18 2.16831 0.00166 0.00431 0.00011 0.00439 2.17270 A19 2.09865 -0.00314 -0.00883 0.00014 -0.00872 2.08993 A20 2.13237 -0.00079 -0.00141 -0.00024 -0.00165 2.13072 A21 2.12143 0.00083 -0.00202 0.00683 0.00482 2.12625 A22 2.02938 -0.00004 0.00343 -0.00659 -0.00316 2.02622 A23 3.88515 -0.00173 -0.01549 -0.00469 -0.02016 3.86499 A24 3.77933 -0.00063 0.00062 -0.00319 -0.00195 3.77738 A25 2.08560 0.00236 0.02515 0.01022 0.03533 2.12093 A26 2.09182 -0.00263 -0.04697 0.02005 -0.02701 2.06481 D1 -3.13937 0.00014 0.00099 -0.00162 -0.00062 -3.13999 D2 -0.00343 0.00048 0.00493 0.00810 0.01302 0.00959 D3 -0.00061 0.00027 0.00052 0.00223 0.00277 0.00216 D4 3.13534 0.00061 0.00446 0.01195 0.01640 -3.13144 D5 -0.81725 -0.00054 -0.02714 0.11389 0.08676 -0.73049 D6 -2.95733 0.00190 -0.00763 0.11580 0.10814 -2.84919 D7 1.24026 -0.00046 -0.03278 0.10559 0.07281 1.31307 D8 2.31895 -0.00024 -0.02333 0.12316 0.09985 2.41880 D9 0.17887 0.00221 -0.00383 0.12507 0.12123 0.30010 D10 -1.90673 -0.00015 -0.02898 0.11486 0.08590 -1.82083 D11 -1.03500 0.00198 0.01181 0.00192 0.01378 -1.02122 D12 -3.11423 -0.00040 -0.01974 0.00135 -0.01863 -3.13286 D13 3.13002 0.00028 0.01716 -0.00223 0.01517 -3.13799 D14 1.05079 -0.00211 -0.01439 -0.00280 -0.01724 1.03355 D15 -0.22777 0.00038 0.03942 -0.13104 -0.09206 -0.31983 D16 2.90475 0.00081 0.04523 -0.11960 -0.07482 2.82993 D17 -2.31270 -0.00077 0.01751 -0.12898 -0.11148 -2.42418 D18 0.81983 -0.00034 0.02331 -0.11755 -0.09424 0.72558 D19 1.92088 -0.00163 0.00071 -0.12127 -0.12011 1.80076 D20 -1.22979 -0.00119 0.00652 -0.10983 -0.10287 -1.33266 D21 0.00453 -0.00050 -0.00629 -0.00777 -0.01407 -0.00954 D22 -3.13476 -0.00063 -0.00628 -0.01047 -0.01675 3.13168 D23 3.13665 -0.00002 -0.00029 0.00417 0.00388 3.14053 D24 -0.00264 -0.00016 -0.00027 0.00147 0.00120 -0.00144 Item Value Threshold Converged? Maximum Force 0.006445 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.183744 0.001800 NO RMS Displacement 0.058246 0.001200 NO Predicted change in Energy=-8.563396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996014 -1.625509 0.121545 2 1 0 -6.599691 -2.621544 0.209360 3 1 0 -8.064663 -1.537422 0.164177 4 6 0 -6.217303 -0.574237 -0.030105 5 1 0 -6.653446 0.405883 -0.112737 6 6 0 -4.702491 -0.631594 -0.110629 7 1 0 -4.332410 -1.334511 0.628298 8 6 0 -4.053751 0.752010 0.126993 9 1 0 -4.434572 1.445755 -0.615370 10 6 0 -2.539994 0.696841 0.034427 11 1 0 -2.100806 -0.281141 0.129039 12 6 0 -1.764919 1.746962 -0.140179 13 1 0 -2.163599 2.740997 -0.240119 14 1 0 -0.696638 1.659627 -0.190673 15 1 0 -4.343983 1.120145 1.103548 16 1 0 -4.409411 -1.004048 -1.083811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075579 0.000000 3 H 1.073121 1.823049 0.000000 4 C 1.317027 2.096433 2.092417 0.000000 5 H 2.073353 3.044988 2.417571 1.075957 0.000000 6 C 2.510382 2.767970 3.492885 1.518035 2.209658 7 H 2.726951 2.640554 3.766470 2.136430 2.994213 8 C 3.782795 4.227229 4.618474 2.542552 2.633570 9 H 4.066533 4.680902 4.762836 2.756998 2.501476 10 C 5.025635 5.246277 5.960767 3.891325 4.126355 11 H 5.076459 5.071874 6.094840 4.129986 4.610531 12 C 6.229479 6.525415 7.111019 5.022331 5.069216 13 H 6.522991 6.974080 7.300061 5.240935 5.062382 14 H 7.111380 7.303046 8.039580 5.957657 6.087817 15 H 3.941601 4.459600 4.667821 2.768652 2.706131 16 H 2.920549 3.014284 3.899081 2.136236 2.822513 6 7 8 9 10 6 C 0.000000 7 H 1.084926 0.000000 8 C 1.546509 2.163915 0.000000 9 H 2.154513 3.047463 1.085085 0.000000 10 C 2.542081 2.773415 1.517588 2.138348 0.000000 11 H 2.636100 2.517718 2.209389 2.997128 1.076237 12 C 3.779912 4.083876 2.509993 2.728292 1.316808 13 H 4.223401 4.697622 2.768305 2.641170 2.096574 14 H 4.615513 4.780629 3.492118 3.768057 2.091790 15 H 2.161329 2.500267 1.083243 1.751829 2.139295 16 H 1.082451 1.745409 2.162471 2.494315 2.763729 11 12 13 14 15 11 H 0.000000 12 C 2.073282 0.000000 13 H 3.045248 1.075658 0.000000 14 H 2.416710 1.073033 1.823123 0.000000 15 H 2.818707 2.931096 3.030952 3.907578 0.000000 16 H 2.706152 3.930882 4.447566 4.655915 3.049756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112598 -0.118583 0.047552 2 1 0 -3.280704 -1.177539 0.132528 3 1 0 -3.988256 0.501389 0.068694 4 6 0 -1.903840 0.389567 -0.075923 5 1 0 -1.778221 1.455107 -0.156732 6 6 0 -0.627753 -0.431164 -0.125223 7 1 0 -0.684718 -1.223783 0.613408 8 6 0 0.629087 0.429608 0.141451 9 1 0 0.672225 1.219797 -0.600944 10 6 0 1.905666 -0.388717 0.080113 11 1 0 1.783471 -1.453953 0.172988 12 6 0 3.111257 0.120269 -0.066400 13 1 0 3.276605 1.178691 -0.163569 14 1 0 3.987168 -0.498875 -0.095401 15 1 0 0.543530 0.895273 1.115746 16 1 0 -0.542023 -0.901993 -1.096136 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5463509 1.2807981 1.2289324 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 211.2692559219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010264 0.000172 -0.000767 Ang= -1.18 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=4721953. 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) = -231.686518529 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000251982 0.001047148 0.000468566 2 1 0.000223247 0.000528710 0.000275038 3 1 -0.000144031 0.000308915 -0.000241261 4 6 -0.000208573 -0.001783574 0.000364067 5 1 -0.000994554 -0.000100125 -0.000783959 6 6 -0.001875585 0.001465513 0.003709391 7 1 0.000800111 -0.000276063 -0.000077975 8 6 0.001009161 -0.003264400 -0.003995713 9 1 -0.000147161 0.001340523 0.001061201 10 6 0.000034244 0.001628310 -0.000080453 11 1 0.000857138 0.000286610 0.000771350 12 6 -0.000148813 -0.000795947 -0.000526361 13 1 -0.000222982 -0.000627471 -0.000262505 14 1 0.000232871 -0.000251946 0.000238177 15 1 -0.001187465 -0.000258917 0.001893514 16 1 0.001520410 0.000752715 -0.002813076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995713 RMS 0.001284582 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 0.002681770 RMS 0.000778196 Search for a local minimum. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -1.21D-03 DEPred=-8.56D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 4.4608D+00 1.0559D+00 Trust test= 1.42D+00 RLast= 3.52D-01 DXMaxT set to 2.65D+00 ITU= 1 0 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00237 0.01258 0.01312 0.02665 Eigenvalues --- 0.02681 0.02681 0.02681 0.02698 0.03596 Eigenvalues --- 0.04625 0.05378 0.06491 0.09160 0.11106 Eigenvalues --- 0.13479 0.14149 0.15556 0.15998 0.16000 Eigenvalues --- 0.16032 0.16090 0.17687 0.18134 0.20677 Eigenvalues --- 0.21959 0.22768 0.28909 0.31250 0.36510 Eigenvalues --- 0.36736 0.37167 0.37230 0.37230 0.37230 Eigenvalues --- 0.37296 0.37338 0.37361 0.40279 0.43913 Eigenvalues --- 0.53945 0.71028 RFO step: Lambda=-2.01271230D-03 EMin= 4.53306934D-04 Quartic linear search produced a step of 1.01280. Iteration 1 RMS(Cart)= 0.11158772 RMS(Int)= 0.04679429 Iteration 2 RMS(Cart)= 0.05911437 RMS(Int)= 0.00127600 Iteration 3 RMS(Cart)= 0.00174084 RMS(Int)= 0.00009263 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00009263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 -0.00038 0.00055 0.00086 0.00142 2.03397 R2 2.02791 0.00016 0.00114 0.00042 0.00156 2.02946 R3 2.48882 -0.00164 0.00241 -0.00029 0.00212 2.49094 R4 2.03326 0.00037 0.00050 -0.00009 0.00040 2.03367 R5 2.86867 0.00087 0.01363 0.00551 0.01914 2.88781 R6 2.05021 0.00040 -0.00177 -0.00040 -0.00217 2.04805 R7 2.92248 -0.00170 -0.00417 -0.00721 -0.01137 2.91110 R8 2.04554 0.00268 0.00978 0.00483 0.01461 2.06015 R9 2.05051 0.00018 0.00014 -0.00096 -0.00082 2.04969 R10 2.86783 0.00073 0.00874 0.00392 0.01267 2.88049 R11 2.04703 0.00194 0.00899 0.00400 0.01299 2.06002 R12 2.03379 0.00016 0.00006 -0.00067 -0.00061 2.03319 R13 2.48841 -0.00134 0.00345 0.00015 0.00360 2.49200 R14 2.03270 -0.00047 0.00031 0.00054 0.00085 2.03355 R15 2.02774 0.00024 0.00138 0.00070 0.00208 2.02982 A1 2.02607 0.00047 -0.00294 -0.00382 -0.00677 2.01931 A2 2.13025 -0.00029 -0.00192 -0.00080 -0.00273 2.12752 A3 2.12687 -0.00018 0.00487 0.00463 0.00949 2.13636 A4 2.09012 -0.00125 -0.01198 -0.00400 -0.01602 2.07409 A5 2.17239 0.00074 0.00650 0.00468 0.01113 2.18352 A6 2.02065 0.00052 0.00547 -0.00068 0.00474 2.02539 A7 1.90576 0.00053 0.01475 -0.00150 0.01317 1.91894 A8 1.95697 0.00070 -0.00801 0.00664 -0.00142 1.95555 A9 1.90802 0.00051 -0.01241 0.00478 -0.00757 1.90045 A10 1.90912 -0.00066 -0.02106 0.00375 -0.01723 1.89189 A11 1.87239 0.00020 -0.01296 -0.00271 -0.01551 1.85688 A12 1.89616 0.00061 0.00233 0.01530 0.01745 1.91361 A13 1.95685 0.00060 0.00033 -0.00263 -0.00263 1.95422 A14 1.90878 -0.00020 0.02493 -0.00933 0.01535 1.92413 A15 1.88122 -0.00039 -0.00431 -0.00569 -0.00993 1.87129 A16 1.91197 0.00033 -0.00088 -0.01106 -0.01214 1.89983 A17 2.02052 0.00047 0.00439 -0.00092 0.00339 2.02391 A18 2.17270 0.00070 0.00445 0.00318 0.00755 2.18025 A19 2.08993 -0.00117 -0.00883 -0.00225 -0.01116 2.07877 A20 2.13072 -0.00038 -0.00167 -0.00125 -0.00292 2.12780 A21 2.12625 -0.00008 0.00488 0.00519 0.01007 2.13632 A22 2.02622 0.00045 -0.00320 -0.00395 -0.00715 2.01906 A23 3.86499 0.00121 -0.02042 0.01141 -0.00899 3.85600 A24 3.77738 0.00022 -0.00198 0.00961 0.00752 3.78490 A25 2.12093 -0.00083 0.03578 -0.00667 0.02919 2.15012 A26 2.06481 -0.00106 -0.02736 0.02119 -0.00637 2.05844 D1 -3.13999 0.00025 -0.00062 0.01310 0.01256 -3.12744 D2 0.00959 0.00033 0.01318 0.01282 0.02592 0.03551 D3 0.00216 0.00014 0.00281 0.00704 0.00992 0.01209 D4 -3.13144 0.00022 0.01661 0.00676 0.02329 -3.10815 D5 -0.73049 0.00029 0.08787 0.20758 0.29537 -0.43512 D6 -2.84919 0.00029 0.10952 0.19952 0.30904 -2.54016 D7 1.31307 0.00112 0.07374 0.20619 0.27984 1.59291 D8 2.41880 0.00037 0.10113 0.20733 0.30849 2.72729 D9 0.30010 0.00038 0.12278 0.19927 0.32216 0.62226 D10 -1.82083 0.00121 0.08700 0.20593 0.29296 -1.52786 D11 -1.02122 0.00056 0.01396 -0.00147 0.01257 -1.00865 D12 -3.13286 0.00002 -0.01887 0.00154 -0.01719 3.13313 D13 -3.13799 -0.00012 0.01537 -0.00654 0.00869 -3.12930 D14 1.03355 -0.00066 -0.01746 -0.00352 -0.02107 1.01248 D15 -0.31983 -0.00012 -0.09324 -0.21086 -0.30408 -0.62391 D16 2.82993 -0.00005 -0.07578 -0.21240 -0.28805 2.54188 D17 -2.42418 -0.00114 -0.11291 -0.22208 -0.33515 -2.75933 D18 0.72558 -0.00107 -0.09545 -0.22362 -0.31912 0.40646 D19 1.80076 -0.00074 -0.12165 -0.20323 -0.32490 1.47586 D20 -1.33266 -0.00067 -0.10419 -0.20476 -0.30887 -1.64153 D21 -0.00954 -0.00033 -0.01425 -0.01237 -0.02654 -0.03608 D22 3.13168 -0.00022 -0.01696 -0.00570 -0.02259 3.10909 D23 3.14053 -0.00027 0.00393 -0.01397 -0.01011 3.13042 D24 -0.00144 -0.00016 0.00122 -0.00730 -0.00616 -0.00761 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.487120 0.001800 NO RMS Displacement 0.169205 0.001200 NO Predicted change in Energy=-2.117551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981527 -1.598171 0.187810 2 1 0 -6.564279 -2.556267 0.445568 3 1 0 -8.053352 -1.535261 0.212089 4 6 0 -6.220743 -0.570946 -0.133951 5 1 0 -6.689708 0.368339 -0.370510 6 6 0 -4.695832 -0.602215 -0.228526 7 1 0 -4.302662 -1.393985 0.398446 8 6 0 -4.061573 0.729653 0.215267 9 1 0 -4.451261 1.539347 -0.392189 10 6 0 -2.540038 0.692536 0.131498 11 1 0 -2.077634 -0.247589 0.376333 12 6 0 -1.776328 1.719194 -0.187432 13 1 0 -2.191039 2.676907 -0.449749 14 1 0 -0.704257 1.655279 -0.205909 15 1 0 -4.352790 0.930794 1.246330 16 1 0 -4.410668 -0.849401 -1.251307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076329 0.000000 3 H 1.073945 1.820523 0.000000 4 C 1.318147 2.096511 2.099548 0.000000 5 H 2.064955 3.038921 2.413015 1.076171 0.000000 6 C 2.527778 2.786363 3.512500 1.528161 2.222088 7 H 2.694880 2.543233 3.757974 2.154038 3.065138 8 C 3.734387 4.136889 4.589569 2.544706 2.716758 9 H 4.072182 4.684095 4.774247 2.766061 2.526336 10 C 4.997732 5.181494 5.946949 3.900569 4.192478 11 H 5.089968 5.046264 6.115086 4.186920 4.712575 12 C 6.183835 6.450174 7.081817 5.000043 5.098983 13 H 6.452250 6.878440 7.248937 5.185247 5.057052 14 H 7.081247 7.245785 8.022684 5.949191 6.124453 15 H 3.798208 4.206127 4.565659 2.765800 2.896845 16 H 3.039906 3.229678 3.985107 2.145319 2.729966 6 7 8 9 10 6 C 0.000000 7 H 1.083780 0.000000 8 C 1.540490 2.145115 0.000000 9 H 2.161687 3.041649 1.084650 0.000000 10 C 2.540363 2.744390 1.524291 2.155019 0.000000 11 H 2.710456 2.503090 2.217421 3.068855 1.075916 12 C 3.730166 4.051852 2.522638 2.688780 1.318711 13 H 4.132259 4.663748 2.780816 2.530999 2.096992 14 H 4.585789 4.755183 3.507954 3.753422 2.100192 15 H 2.154761 2.475079 1.090117 1.750651 2.141421 16 H 1.090183 1.740667 2.183143 2.538868 2.790873 11 12 13 14 15 11 H 0.000000 12 C 2.068055 0.000000 13 H 3.041043 1.076108 0.000000 14 H 2.417865 1.074133 1.820358 0.000000 15 H 2.705885 3.052115 3.255574 3.993202 0.000000 16 H 2.907651 3.830047 4.243122 4.593882 3.067675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086923 -0.135751 0.111135 2 1 0 -3.213437 -1.190705 0.283038 3 1 0 -3.982215 0.455139 0.162694 4 6 0 -1.906099 0.391759 -0.143617 5 1 0 -1.834204 1.454828 -0.294812 6 6 0 -0.601758 -0.394021 -0.272163 7 1 0 -0.673645 -1.322959 0.281447 8 6 0 0.605912 0.398641 0.262935 9 1 0 0.689385 1.339713 -0.269870 10 6 0 1.904157 -0.391332 0.144764 11 1 0 1.825987 -1.452483 0.304276 12 6 0 3.087164 0.133995 -0.107274 13 1 0 3.215777 1.187705 -0.283804 14 1 0 3.982034 -0.458345 -0.153134 15 1 0 0.432548 0.636404 1.312587 16 1 0 -0.456946 -0.669038 -1.317100 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1602610 1.2893034 1.2468682 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 211.0826879735 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 -0.040114 0.000976 -0.002478 Ang= -4.61 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=4721981. 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) = -231.688895125 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.003456125 -0.000982895 0.001496328 2 1 0.000090253 0.000871078 -0.000639142 3 1 0.000634998 0.001619424 -0.000063213 4 6 0.002766791 -0.002964856 0.000323305 5 1 0.001324373 0.000875477 -0.001733824 6 6 -0.008078642 -0.004415021 0.000164663 7 1 -0.001997863 -0.002294026 0.000724196 8 6 0.006047395 0.001423172 0.000050623 9 1 0.001554093 0.000888279 -0.000024390 10 6 -0.001643163 0.004735766 -0.000692820 11 1 -0.000846822 -0.000794051 0.001476043 12 6 -0.002953764 -0.000161647 -0.001411385 13 1 -0.000228147 -0.000847932 0.000572972 14 1 -0.000747746 -0.001562525 0.000174965 15 1 0.000082349 -0.001814588 -0.002040860 16 1 0.000539769 0.005424345 0.001622541 ------------------------------------------------------------------- Cartesian Forces: Max 0.008078642 RMS 0.002334600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008305008 RMS 0.001946430 Search for a local minimum. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.38D-03 DEPred=-2.12D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 4.4608D+00 3.2098D+00 Trust test= 1.12D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00237 0.01247 0.01303 0.02676 Eigenvalues --- 0.02681 0.02681 0.02695 0.02788 0.03521 Eigenvalues --- 0.04796 0.05434 0.06384 0.09107 0.10485 Eigenvalues --- 0.13645 0.13992 0.15371 0.15948 0.16000 Eigenvalues --- 0.16004 0.16044 0.17738 0.19040 0.20629 Eigenvalues --- 0.21891 0.22488 0.28915 0.30981 0.36530 Eigenvalues --- 0.37019 0.37158 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.37328 0.37382 0.43667 0.53592 Eigenvalues --- 0.55101 0.99536 RFO step: Lambda=-1.10364725D-03 EMin= 2.06279141D-04 Quartic linear search produced a step of 0.67890. Iteration 1 RMS(Cart)= 0.10976606 RMS(Int)= 0.05207045 Iteration 2 RMS(Cart)= 0.06661248 RMS(Int)= 0.00157843 Iteration 3 RMS(Cart)= 0.00210717 RMS(Int)= 0.00005472 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00005471 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03397 -0.00089 0.00096 -0.00088 0.00008 2.03405 R2 2.02946 -0.00054 0.00106 -0.00016 0.00090 2.03036 R3 2.49094 -0.00339 0.00144 -0.00084 0.00060 2.49154 R4 2.03367 0.00057 0.00027 0.00099 0.00127 2.03494 R5 2.88781 -0.00831 0.01299 -0.00881 0.00418 2.89199 R6 2.04805 0.00137 -0.00147 0.00110 -0.00037 2.04768 R7 2.91110 0.00159 -0.00772 0.00068 -0.00704 2.90406 R8 2.06015 -0.00261 0.00992 0.00183 0.01175 2.07189 R9 2.04969 0.00012 -0.00056 0.00034 -0.00022 2.04947 R10 2.88049 -0.00645 0.00860 -0.00636 0.00224 2.88273 R11 2.06002 -0.00229 0.00882 0.00166 0.01048 2.07050 R12 2.03319 0.00067 -0.00041 0.00091 0.00050 2.03369 R13 2.49200 -0.00412 0.00244 -0.00087 0.00157 2.49358 R14 2.03355 -0.00081 0.00058 -0.00088 -0.00030 2.03325 R15 2.02982 -0.00066 0.00141 -0.00019 0.00122 2.03104 A1 2.01931 0.00142 -0.00459 0.00281 -0.00178 2.01752 A2 2.12752 0.00042 -0.00185 0.00001 -0.00185 2.12567 A3 2.13636 -0.00184 0.00644 -0.00281 0.00363 2.13999 A4 2.07409 0.00267 -0.01088 0.00118 -0.00972 2.06438 A5 2.18352 -0.00158 0.00755 0.00209 0.00963 2.19314 A6 2.02539 -0.00108 0.00322 -0.00320 0.00000 2.02539 A7 1.91894 -0.00248 0.00894 -0.00074 0.00821 1.92714 A8 1.95555 0.00083 -0.00096 0.00074 -0.00022 1.95533 A9 1.90045 0.00127 -0.00514 0.00218 -0.00294 1.89751 A10 1.89189 0.00248 -0.01170 0.00424 -0.00744 1.88445 A11 1.85688 0.00172 -0.01053 0.00653 -0.00395 1.85293 A12 1.91361 0.00045 0.01185 0.00423 0.01597 1.92959 A13 1.95422 0.00118 -0.00178 -0.00021 -0.00222 1.95200 A14 1.92413 -0.00173 0.01042 -0.00281 0.00745 1.93158 A15 1.87129 0.00030 -0.00674 -0.00110 -0.00774 1.86355 A16 1.89983 0.00083 -0.00824 -0.00044 -0.00878 1.89105 A17 2.02391 -0.00099 0.00230 -0.00296 -0.00069 2.02323 A18 2.18025 -0.00073 0.00513 0.00338 0.00848 2.18873 A19 2.07877 0.00172 -0.00758 -0.00035 -0.00795 2.07082 A20 2.12780 0.00027 -0.00198 -0.00045 -0.00243 2.12537 A21 2.13632 -0.00174 0.00684 -0.00234 0.00449 2.14081 A22 2.01906 0.00148 -0.00485 0.00280 -0.00206 2.01701 A23 3.85600 0.00210 -0.00610 0.00293 -0.00317 3.85284 A24 3.78490 0.00075 0.00511 0.00312 0.00824 3.79314 A25 2.15012 -0.00340 0.01982 -0.01404 0.00580 2.15592 A26 2.05844 -0.00085 -0.00432 0.00199 -0.00251 2.05594 D1 -3.12744 -0.00024 0.00852 -0.00566 0.00290 -3.12453 D2 0.03551 -0.00040 0.01760 -0.00976 0.00780 0.04331 D3 0.01209 -0.00027 0.00674 -0.00121 0.00557 0.01766 D4 -3.10815 -0.00043 0.01581 -0.00531 0.01046 -3.09769 D5 -0.43512 0.00105 0.20053 0.11456 0.31506 -0.12006 D6 -2.54016 -0.00094 0.20981 0.10921 0.31900 -2.22116 D7 1.59291 0.00246 0.18999 0.12325 0.31320 1.90611 D8 2.72729 0.00085 0.20943 0.11051 0.31997 3.04726 D9 0.62226 -0.00114 0.21871 0.10516 0.32391 0.94617 D10 -1.52786 0.00226 0.19889 0.11920 0.31811 -1.20975 D11 -1.00865 -0.00103 0.00853 -0.00137 0.00722 -1.00143 D12 3.13313 0.00005 -0.01167 -0.00064 -0.01232 3.12081 D13 -3.12930 -0.00013 0.00590 -0.00379 0.00213 -3.12718 D14 1.01248 0.00095 -0.01430 -0.00306 -0.01741 0.99507 D15 -0.62391 -0.00056 -0.20644 -0.10639 -0.31288 -0.93678 D16 2.54188 -0.00084 -0.19556 -0.11017 -0.30573 2.23616 D17 -2.75933 -0.00072 -0.22753 -0.10966 -0.33728 -3.09660 D18 0.40646 -0.00100 -0.21665 -0.11344 -0.33013 0.07633 D19 1.47586 -0.00058 -0.22057 -0.10646 -0.32697 1.14890 D20 -1.64153 -0.00086 -0.20969 -0.11024 -0.31982 -1.96135 D21 -0.03608 0.00039 -0.01802 0.00950 -0.00849 -0.04456 D22 3.10909 0.00037 -0.01534 0.00421 -0.01109 3.09800 D23 3.13042 0.00014 -0.00687 0.00564 -0.00126 3.12915 D24 -0.00761 0.00012 -0.00418 0.00036 -0.00386 -0.01147 Item Value Threshold Converged? Maximum Force 0.008305 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.480824 0.001800 NO RMS Displacement 0.175316 0.001200 NO Predicted change in Energy=-2.251986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.946022 -1.551895 0.249433 2 1 0 -6.500241 -2.439167 0.664886 3 1 0 -8.020033 -1.523885 0.259088 4 6 0 -6.213916 -0.569464 -0.237600 5 1 0 -6.718643 0.299329 -0.624951 6 6 0 -4.686744 -0.559018 -0.335991 7 1 0 -4.269903 -1.426257 0.162303 8 6 0 -4.076229 0.696230 0.306863 9 1 0 -4.477344 1.592934 -0.152746 10 6 0 -2.552603 0.688225 0.232227 11 1 0 -2.066854 -0.187339 0.626692 12 6 0 -1.805103 1.668463 -0.238488 13 1 0 -2.237869 2.561303 -0.654686 14 1 0 -0.730948 1.632073 -0.234400 15 1 0 -4.369733 0.723389 1.362134 16 1 0 -4.401505 -0.646708 -1.390998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076371 0.000000 3 H 1.074419 1.819939 0.000000 4 C 1.318465 2.095771 2.102302 0.000000 5 H 2.059922 3.034920 2.408163 1.076843 0.000000 6 C 2.536308 2.797407 3.520781 1.530374 2.224606 7 H 2.680483 2.500597 3.752648 2.161760 3.097377 8 C 3.645967 3.979288 4.526011 2.543251 2.829869 9 H 4.018216 4.584591 4.736539 2.774679 2.630554 10 C 4.931588 5.054861 5.898045 3.899709 4.271052 11 H 5.080415 4.972636 6.112432 4.253368 4.841756 12 C 6.085870 6.303414 7.004571 4.944285 5.115345 13 H 6.316845 6.701775 7.138428 5.077855 5.019437 14 H 6.999920 7.118178 7.958288 5.908445 6.146644 15 H 3.612794 3.876465 4.426244 2.762540 3.105755 16 H 3.159896 3.441549 4.072587 2.149681 2.617431 6 7 8 9 10 6 C 0.000000 7 H 1.083585 0.000000 8 C 1.536763 2.136202 0.000000 9 H 2.169867 3.042663 1.084533 0.000000 10 C 2.536345 2.724893 1.525474 2.161327 0.000000 11 H 2.815799 2.569825 2.218236 3.096346 1.076181 12 C 3.643492 3.976577 2.529952 2.674683 1.319544 13 H 3.979316 4.549425 2.789739 2.490970 2.096209 14 H 4.523221 4.694141 3.515633 3.747490 2.104048 15 H 2.151440 2.463847 1.095664 1.750015 2.140068 16 H 1.096398 1.742916 2.189068 2.560276 2.799168 11 12 13 14 15 11 H 0.000000 12 C 2.064231 0.000000 13 H 3.037467 1.075950 0.000000 14 H 2.415861 1.074779 1.819593 0.000000 15 H 2.583322 3.167410 3.462707 4.076198 0.000000 16 H 3.119725 3.664641 3.938884 4.472533 3.075372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032423 -0.177563 0.154114 2 1 0 -3.090961 -1.238746 0.324516 3 1 0 -3.952684 0.363506 0.275528 4 6 0 -1.901282 0.410649 -0.181858 5 1 0 -1.903683 1.478190 -0.323070 6 6 0 -0.566229 -0.296488 -0.426058 7 1 0 -0.641703 -1.346187 -0.168005 8 6 0 0.571183 0.315836 0.406404 9 1 0 0.674097 1.373704 0.190686 10 6 0 1.893573 -0.410709 0.181704 11 1 0 1.875987 -1.476442 0.330259 12 6 0 3.036691 0.164381 -0.140396 13 1 0 3.109308 1.224135 -0.311619 14 1 0 3.952667 -0.387044 -0.250255 15 1 0 0.308239 0.233489 1.466856 16 1 0 -0.340346 -0.261242 -1.498357 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3586399 1.3132141 1.2861581 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 211.4418020147 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996946 -0.078008 0.001314 -0.003440 Ang= -8.96 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=4722225. 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) = -231.690598486 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0022 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 0.005166705 -0.001819729 0.001967202 2 1 0.000011239 0.000465063 -0.001376327 3 1 0.000996356 0.002336908 0.000176178 4 6 0.003296135 -0.002757477 -0.000745167 5 1 0.002723002 0.001264812 -0.001614922 6 6 -0.010023340 -0.007435558 -0.004675093 7 1 -0.003228945 -0.003034455 0.000729123 8 6 0.008178530 0.004719348 0.005809021 9 1 0.001963920 0.000126027 -0.001529213 10 6 -0.001388897 0.005690285 -0.000441024 11 1 -0.001945809 -0.001415628 0.001169759 12 6 -0.004592286 0.000074391 -0.001389429 13 1 -0.000229298 -0.000353273 0.001216019 14 1 -0.001262132 -0.002310936 -0.000047626 15 1 0.000978854 -0.001420852 -0.005854328 16 1 -0.000644032 0.005871072 0.006605825 ------------------------------------------------------------------- Cartesian Forces: Max 0.010023340 RMS 0.003503156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012266861 RMS 0.002980599 Search for a local minimum. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.70D-03 DEPred=-2.25D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 5.0454D+00 3.3316D+00 Trust test= 7.56D-01 RLast= 1.11D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00238 0.01242 0.01304 0.02665 Eigenvalues --- 0.02681 0.02682 0.02699 0.02819 0.03384 Eigenvalues --- 0.04809 0.05445 0.05945 0.08530 0.09737 Eigenvalues --- 0.13476 0.13788 0.15073 0.15877 0.16000 Eigenvalues --- 0.16002 0.16042 0.17565 0.18765 0.20609 Eigenvalues --- 0.21339 0.22065 0.28920 0.30717 0.36510 Eigenvalues --- 0.37028 0.37137 0.37230 0.37230 0.37230 Eigenvalues --- 0.37277 0.37324 0.37382 0.43195 0.52356 Eigenvalues --- 0.54310 0.72150 RFO step: Lambda=-1.62260118D-03 EMin= 1.41191279D-03 Quartic linear search produced a step of 0.16069. Iteration 1 RMS(Cart)= 0.05267804 RMS(Int)= 0.00116360 Iteration 2 RMS(Cart)= 0.00152670 RMS(Int)= 0.00005339 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00005339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 -0.00091 0.00001 -0.00304 -0.00302 2.03102 R2 2.03036 -0.00093 0.00014 -0.00072 -0.00057 2.02979 R3 2.49154 -0.00388 0.00010 -0.00523 -0.00513 2.48640 R4 2.03494 0.00033 0.00020 0.00195 0.00216 2.03710 R5 2.89199 -0.01227 0.00067 -0.02149 -0.02082 2.87117 R6 2.04768 0.00152 -0.00006 0.00270 0.00264 2.05032 R7 2.90406 0.00440 -0.00113 0.00599 0.00486 2.90892 R8 2.07189 -0.00699 0.00189 0.00002 0.00191 2.07380 R9 2.04947 0.00003 -0.00004 0.00097 0.00093 2.05040 R10 2.88273 -0.00944 0.00036 -0.01561 -0.01525 2.86748 R11 2.07050 -0.00594 0.00168 -0.00082 0.00087 2.07137 R12 2.03369 0.00070 0.00008 0.00193 0.00201 2.03570 R13 2.49358 -0.00529 0.00025 -0.00575 -0.00550 2.48808 R14 2.03325 -0.00067 -0.00005 -0.00286 -0.00291 2.03035 R15 2.03104 -0.00118 0.00020 -0.00088 -0.00069 2.03035 A1 2.01752 0.00169 -0.00029 0.01143 0.01114 2.02866 A2 2.12567 0.00078 -0.00030 -0.00083 -0.00113 2.12454 A3 2.13999 -0.00247 0.00058 -0.01059 -0.01001 2.12998 A4 2.06438 0.00509 -0.00156 0.00433 0.00264 2.06702 A5 2.19314 -0.00347 0.00155 -0.00159 -0.00017 2.19297 A6 2.02539 -0.00161 0.00000 -0.00208 -0.00220 2.02319 A7 1.92714 -0.00371 0.00132 0.00028 0.00149 1.92863 A8 1.95533 0.00033 -0.00004 0.00478 0.00475 1.96008 A9 1.89751 0.00167 -0.00047 0.01240 0.01189 1.90940 A10 1.88445 0.00402 -0.00119 0.01105 0.00979 1.89425 A11 1.85293 0.00210 -0.00064 0.01954 0.01875 1.87168 A12 1.92959 -0.00009 0.00257 0.00460 0.00716 1.93675 A13 1.95200 0.00104 -0.00036 0.00380 0.00343 1.95543 A14 1.93158 -0.00207 0.00120 -0.00674 -0.00556 1.92602 A15 1.86355 0.00082 -0.00124 -0.00196 -0.00319 1.86037 A16 1.89105 0.00135 -0.00141 0.00780 0.00639 1.89744 A17 2.02323 -0.00145 -0.00011 -0.00118 -0.00145 2.02178 A18 2.18873 -0.00225 0.00136 0.00205 0.00325 2.19198 A19 2.07082 0.00372 -0.00128 0.00005 -0.00139 2.06943 A20 2.12537 0.00067 -0.00039 -0.00175 -0.00214 2.12323 A21 2.14081 -0.00248 0.00072 -0.00985 -0.00912 2.13169 A22 2.01701 0.00181 -0.00033 0.01159 0.01126 2.02827 A23 3.85284 0.00200 -0.00051 0.01718 0.01664 3.86948 A24 3.79314 0.00073 0.00132 0.00264 0.00398 3.79712 A25 2.15592 -0.00419 0.00093 -0.04831 -0.04742 2.10850 A26 2.05594 -0.00078 -0.00040 -0.00793 -0.00835 2.04759 D1 -3.12453 -0.00062 0.00047 -0.00556 -0.00507 -3.12960 D2 0.04331 -0.00118 0.00125 -0.03684 -0.03561 0.00770 D3 0.01766 -0.00074 0.00089 -0.00689 -0.00597 0.01168 D4 -3.09769 -0.00129 0.00168 -0.03816 -0.03651 -3.13419 D5 -0.12006 0.00112 0.05063 0.05988 0.11045 -0.00961 D6 -2.22116 -0.00165 0.05126 0.04246 0.09370 -2.12745 D7 1.90611 0.00254 0.05033 0.09078 0.14113 2.04724 D8 3.04726 0.00048 0.05141 0.02914 0.08053 3.12780 D9 0.94617 -0.00229 0.05205 0.01173 0.06379 1.00995 D10 -1.20975 0.00190 0.05112 0.06004 0.11121 -1.09854 D11 -1.00143 -0.00186 0.00116 0.00086 0.00203 -0.99940 D12 3.12081 0.00013 -0.00198 0.00347 0.00148 3.12229 D13 -3.12718 -0.00015 0.00034 -0.01000 -0.00964 -3.13682 D14 0.99507 0.00184 -0.00280 -0.00739 -0.01020 0.98486 D15 -0.93678 -0.00029 -0.05027 -0.01311 -0.06341 -1.00019 D16 2.23616 -0.00106 -0.04913 -0.04831 -0.09745 2.13871 D17 -3.09660 0.00060 -0.05420 -0.01688 -0.07108 3.11550 D18 0.07633 -0.00018 -0.05305 -0.05208 -0.10512 -0.02879 D19 1.14890 -0.00003 -0.05254 -0.01533 -0.06785 1.08104 D20 -1.96135 -0.00081 -0.05139 -0.05052 -0.10190 -2.06325 D21 -0.04456 0.00117 -0.00136 0.03779 0.03642 -0.00814 D22 3.09800 0.00125 -0.00178 0.03825 0.03647 3.13447 D23 3.12915 0.00046 -0.00020 0.00174 0.00153 3.13069 D24 -0.01147 0.00054 -0.00062 0.00220 0.00158 -0.00989 Item Value Threshold Converged? Maximum Force 0.012267 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.178702 0.001800 NO RMS Displacement 0.052753 0.001200 NO Predicted change in Energy=-9.244651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.923666 -1.537678 0.263897 2 1 0 -6.470223 -2.405614 0.706854 3 1 0 -7.996890 -1.499491 0.285328 4 6 0 -6.201653 -0.577759 -0.273175 5 1 0 -6.711404 0.274406 -0.692723 6 6 0 -4.684800 -0.551489 -0.356364 7 1 0 -4.263631 -1.440134 0.102020 8 6 0 -4.083262 0.686502 0.332894 9 1 0 -4.482662 1.600776 -0.093561 10 6 0 -2.567187 0.692989 0.269669 11 1 0 -2.075882 -0.166603 0.694141 12 6 0 -1.826201 1.646406 -0.255177 13 1 0 -2.264462 2.520420 -0.700586 14 1 0 -0.752982 1.596539 -0.264315 15 1 0 -4.391349 0.671087 1.384716 16 1 0 -4.377436 -0.552143 -1.409852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074771 0.000000 3 H 1.074117 1.824679 0.000000 4 C 1.315748 2.091324 2.093894 0.000000 5 H 2.060054 3.033065 2.399118 1.077985 0.000000 6 C 2.523849 2.784950 3.504343 1.519359 2.214128 7 H 2.666741 2.483350 3.738229 2.154157 3.092387 8 C 3.608273 3.924106 4.483003 2.540326 2.851112 9 H 3.992013 4.543371 4.701596 2.780864 2.661868 10 C 4.894366 5.002615 5.855671 3.888293 4.275037 11 H 5.056280 4.931893 6.082932 4.257550 4.858595 12 C 6.032577 6.237893 6.947389 4.908341 5.093038 13 H 6.253524 6.628357 7.070533 5.028206 4.981960 14 H 6.941157 7.046080 7.896943 5.866486 6.118362 15 H 3.542246 3.774559 4.349711 2.754164 3.139389 16 H 3.202499 3.506501 4.107499 2.149525 2.577763 6 7 8 9 10 6 C 0.000000 7 H 1.084983 0.000000 8 C 1.539333 2.146722 0.000000 9 H 2.177652 3.055054 1.085025 0.000000 10 C 2.534744 2.730611 1.517407 2.150594 0.000000 11 H 2.838689 2.599756 2.210852 3.088153 1.077244 12 C 3.607294 3.949099 2.522215 2.661764 1.316635 13 H 3.925958 4.508529 2.781972 2.476819 2.091062 14 H 4.481260 4.656204 3.503654 3.733589 2.095920 15 H 2.147596 2.473636 1.096123 1.748703 2.138078 16 H 1.097410 1.757053 2.158227 2.525620 2.765528 11 12 13 14 15 11 H 0.000000 12 C 2.061686 0.000000 13 H 3.033302 1.074412 0.000000 14 H 2.403617 1.074416 1.824407 0.000000 15 H 2.557344 3.196949 3.506019 4.100425 0.000000 16 H 3.142067 3.560294 3.795834 4.366435 3.050590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004594 -0.195673 0.155497 2 1 0 -3.045774 -1.262908 0.275692 3 1 0 -3.920174 0.337640 0.331618 4 6 0 -1.893389 0.419590 -0.187822 5 1 0 -1.909425 1.493291 -0.282488 6 6 0 -0.558824 -0.251693 -0.464896 7 1 0 -0.638582 -1.325472 -0.331381 8 6 0 0.560760 0.273492 0.451761 9 1 0 0.671462 1.348305 0.352766 10 6 0 1.884524 -0.419884 0.188319 11 1 0 1.880757 -1.492490 0.288112 12 6 0 3.008804 0.177270 -0.147731 13 1 0 3.066234 1.243084 -0.270633 14 1 0 3.918392 -0.369456 -0.315385 15 1 0 0.264769 0.083639 1.489948 16 1 0 -0.271341 -0.074249 -1.509011 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8614953 1.3303107 1.3078482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1225851918 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 -0.035993 0.000613 -0.000764 Ang= -4.13 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=4722266. 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) = -231.691707351 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0020 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 0.002442869 -0.002168908 0.001726981 2 1 -0.000263063 -0.000430401 -0.000321989 3 1 0.000749917 0.000606938 0.000039667 4 6 0.001971597 0.002258881 -0.000542654 5 1 0.002586195 0.000404754 -0.001126205 6 6 -0.002457202 -0.003480132 -0.009862864 7 1 -0.002317487 -0.001323891 -0.000534790 8 6 0.002953195 0.005273642 0.012314396 9 1 0.000779877 -0.001016386 -0.002227247 10 6 -0.000375821 -0.000579608 -0.000966311 11 1 -0.002042342 -0.000742490 0.001073028 12 6 -0.002514501 0.001080916 -0.001190772 13 1 0.000176062 0.000626249 0.000144332 14 1 -0.000993442 -0.000667820 0.000124254 15 1 0.001774793 -0.000215272 -0.005599384 16 1 -0.002470645 0.000373528 0.006949557 ------------------------------------------------------------------- Cartesian Forces: Max 0.012314396 RMS 0.003086052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007499043 RMS 0.002125273 Search for a local minimum. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.11D-03 DEPred=-9.24D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D+00 1.0330D+00 Trust test= 1.20D+00 RLast= 3.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00238 0.01243 0.01385 0.02676 Eigenvalues --- 0.02681 0.02682 0.02701 0.02846 0.03682 Eigenvalues --- 0.04445 0.05358 0.06306 0.09342 0.10782 Eigenvalues --- 0.13676 0.13952 0.15264 0.15830 0.16000 Eigenvalues --- 0.16002 0.16058 0.16884 0.17879 0.20706 Eigenvalues --- 0.21995 0.22884 0.28891 0.30464 0.34227 Eigenvalues --- 0.36548 0.37157 0.37188 0.37230 0.37230 Eigenvalues --- 0.37231 0.37315 0.37404 0.37468 0.44072 Eigenvalues --- 0.53937 0.63769 RFO step: Lambda=-1.43982946D-03 EMin= 1.28685971D-03 Quartic linear search produced a step of 0.42450. Iteration 1 RMS(Cart)= 0.06464502 RMS(Int)= 0.00142093 Iteration 2 RMS(Cart)= 0.00203009 RMS(Int)= 0.00014010 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00014010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00010 -0.00128 0.00122 -0.00006 2.03096 R2 2.02979 -0.00073 -0.00024 -0.00145 -0.00169 2.02810 R3 2.48640 0.00044 -0.00218 0.00497 0.00279 2.48919 R4 2.03710 -0.00046 0.00092 -0.00248 -0.00156 2.03553 R5 2.87117 -0.00750 -0.00884 -0.01414 -0.02298 2.84819 R6 2.05032 -0.00004 0.00112 -0.00178 -0.00066 2.04966 R7 2.90892 0.00457 0.00206 0.01299 0.01506 2.92397 R8 2.07380 -0.00736 0.00081 -0.02426 -0.02345 2.05035 R9 2.05040 -0.00027 0.00039 -0.00208 -0.00168 2.04872 R10 2.86748 -0.00571 -0.00647 -0.00745 -0.01392 2.85356 R11 2.07137 -0.00587 0.00037 -0.02100 -0.02063 2.05074 R12 2.03570 0.00008 0.00085 -0.00083 0.00002 2.03572 R13 2.48808 -0.00075 -0.00233 0.00303 0.00070 2.48878 R14 2.03035 0.00038 -0.00123 0.00203 0.00080 2.03114 R15 2.03035 -0.00096 -0.00029 -0.00204 -0.00233 2.02802 A1 2.02866 0.00014 0.00473 -0.00234 0.00238 2.03104 A2 2.12454 0.00079 -0.00048 0.00283 0.00234 2.12688 A3 2.12998 -0.00094 -0.00425 -0.00050 -0.00475 2.12523 A4 2.06702 0.00440 0.00112 0.02092 0.02199 2.08901 A5 2.19297 -0.00325 -0.00007 -0.01372 -0.01385 2.17913 A6 2.02319 -0.00115 -0.00094 -0.00716 -0.00815 2.01504 A7 1.92863 -0.00187 0.00063 -0.01245 -0.01184 1.91679 A8 1.96008 -0.00182 0.00202 -0.01596 -0.01395 1.94613 A9 1.90940 0.00053 0.00505 0.00151 0.00654 1.91594 A10 1.89425 0.00267 0.00416 0.00868 0.01271 1.90695 A11 1.87168 0.00021 0.00796 0.00441 0.01228 1.88396 A12 1.93675 -0.00112 0.00304 -0.03073 -0.02804 1.90871 A13 1.95543 -0.00094 0.00145 -0.01513 -0.01419 1.94124 A14 1.92602 -0.00022 -0.00236 -0.00781 -0.01088 1.91514 A15 1.86037 0.00082 -0.00135 0.02188 0.02072 1.88109 A16 1.89744 0.00079 0.00271 0.01670 0.01931 1.91675 A17 2.02178 -0.00100 -0.00062 -0.00662 -0.00731 2.01447 A18 2.19198 -0.00281 0.00138 -0.01299 -0.01168 2.18030 A19 2.06943 0.00381 -0.00059 0.01964 0.01898 2.08840 A20 2.12323 0.00094 -0.00091 0.00442 0.00350 2.12673 A21 2.13169 -0.00116 -0.00387 -0.00242 -0.00631 2.12538 A22 2.02827 0.00023 0.00478 -0.00199 0.00277 2.03105 A23 3.86948 -0.00129 0.00706 -0.01445 -0.00741 3.86206 A24 3.79712 -0.00030 0.00169 -0.00884 -0.00732 3.78980 A25 2.10850 -0.00030 -0.02013 0.00977 -0.01041 2.09808 A26 2.04759 0.00089 -0.00354 0.01885 0.01518 2.06277 D1 -3.12960 -0.00040 -0.00215 -0.01984 -0.02197 3.13161 D2 0.00770 -0.00045 -0.01512 -0.00872 -0.02386 -0.01615 D3 0.01168 -0.00027 -0.00254 -0.01064 -0.01316 -0.00148 D4 -3.13419 -0.00032 -0.01550 0.00047 -0.01505 3.13395 D5 -0.00961 0.00069 0.04689 0.06436 0.11128 0.10167 D6 -2.12745 -0.00016 0.03978 0.07303 0.11274 -2.01471 D7 2.04724 0.00015 0.05991 0.06326 0.12316 2.17040 D8 3.12780 0.00066 0.03419 0.07529 0.10953 -3.04586 D9 1.00995 -0.00019 0.02708 0.08396 0.11100 1.12095 D10 -1.09854 0.00012 0.04721 0.07418 0.12141 -0.97713 D11 -0.99940 -0.00172 0.00086 -0.03010 -0.02907 -1.02847 D12 3.12229 0.00010 0.00063 0.01405 0.01441 3.13669 D13 -3.13682 -0.00002 -0.00409 -0.00991 -0.01374 3.13262 D14 0.98486 0.00180 -0.00433 0.03423 0.02974 1.01460 D15 -1.00019 -0.00125 -0.02692 -0.09762 -0.12449 -1.12467 D16 2.13871 -0.00130 -0.04137 -0.08525 -0.12656 2.01215 D17 3.11550 0.00106 -0.03017 -0.04097 -0.07125 3.04425 D18 -0.02879 0.00101 -0.04463 -0.02860 -0.07332 -0.10211 D19 1.08104 -0.00027 -0.02880 -0.07273 -0.10150 0.97954 D20 -2.06325 -0.00032 -0.04326 -0.06036 -0.10357 -2.16682 D21 -0.00814 0.00040 0.01546 0.00699 0.02246 0.01432 D22 3.13447 0.00023 0.01548 -0.00271 0.01278 -3.13593 D23 3.13069 0.00034 0.00065 0.01962 0.02026 -3.13224 D24 -0.00989 0.00017 0.00067 0.00993 0.01059 0.00070 Item Value Threshold Converged? Maximum Force 0.007499 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.174060 0.001800 NO RMS Displacement 0.065210 0.001200 NO Predicted change in Energy=-8.947576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.888225 -1.506689 0.278413 2 1 0 -6.424618 -2.354675 0.748572 3 1 0 -7.960473 -1.472149 0.308343 4 6 0 -6.180252 -0.565186 -0.311013 5 1 0 -6.681723 0.265044 -0.779538 6 6 0 -4.675158 -0.538919 -0.386191 7 1 0 -4.270251 -1.457363 0.024834 8 6 0 -4.089650 0.667450 0.385815 9 1 0 -4.486358 1.586870 -0.029681 10 6 0 -2.581500 0.683803 0.312120 11 1 0 -2.086322 -0.147146 0.786250 12 6 0 -1.865691 1.617121 -0.280362 13 1 0 -2.322481 2.465455 -0.756745 14 1 0 -0.793639 1.575600 -0.306767 15 1 0 -4.406826 0.608117 1.421937 16 1 0 -4.360522 -0.469119 -1.422221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074738 0.000000 3 H 1.073222 1.825241 0.000000 4 C 1.317223 2.093969 2.091738 0.000000 5 H 2.073871 3.043707 2.415891 1.077159 0.000000 6 C 2.505183 2.765007 3.485196 1.507200 2.197130 7 H 2.630688 2.443412 3.701126 2.134684 3.070651 8 C 3.545481 3.836262 4.423478 2.524991 2.870334 9 H 3.928612 4.460752 4.641264 2.753139 2.670044 10 C 4.831901 4.918576 5.794954 3.859959 4.263672 11 H 5.016426 4.867794 6.040669 4.258992 4.872300 12 C 5.941065 6.133325 6.858318 4.835167 5.027071 13 H 6.139665 6.505932 6.958886 4.926039 4.883166 14 H 6.854700 6.947569 7.812211 5.796428 6.050669 15 H 3.455052 3.647332 4.265677 2.743136 3.184234 16 H 3.218383 3.539513 4.118321 2.134345 2.517937 6 7 8 9 10 6 C 0.000000 7 H 1.084633 0.000000 8 C 1.547300 2.162812 0.000000 9 H 2.163730 3.052381 1.084135 0.000000 10 C 2.523111 2.742080 1.510038 2.135613 0.000000 11 H 2.868828 2.658189 2.199373 3.071275 1.077255 12 C 3.542995 3.915036 2.508318 2.632803 1.317004 13 H 3.833884 4.448952 2.767878 2.445996 2.093764 14 H 4.420824 4.625543 3.488279 3.703117 2.091595 15 H 2.158012 2.497350 1.085205 1.752563 2.137578 16 H 1.085001 1.754635 2.152709 2.486382 2.738994 11 12 13 14 15 11 H 0.000000 12 C 2.073397 0.000000 13 H 3.043401 1.074835 0.000000 14 H 2.415278 1.073181 1.825290 0.000000 15 H 2.521758 3.220757 3.541307 4.120626 0.000000 16 H 3.186377 3.446799 3.634309 4.260020 3.041680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958573 -0.221509 0.143638 2 1 0 -2.977918 -1.296041 0.151823 3 1 0 -3.877069 0.273722 0.394469 4 6 0 -1.869834 0.451979 -0.166422 5 1 0 -1.892220 1.528888 -0.172503 6 6 0 -0.543372 -0.170344 -0.519786 7 1 0 -0.647305 -1.248280 -0.580450 8 6 0 0.543499 0.179664 0.524409 9 1 0 0.655139 1.256611 0.579803 10 6 0 1.867745 -0.452434 0.167983 11 1 0 1.884192 -1.529495 0.180083 12 6 0 2.959367 0.212442 -0.149510 13 1 0 2.984939 1.286868 -0.164517 14 1 0 3.874211 -0.289685 -0.399799 15 1 0 0.219111 -0.170403 1.499035 16 1 0 -0.216078 0.189022 -1.489817 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0130321 1.3632921 1.3454504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1527591003 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= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997773 -0.066697 0.000679 -0.000888 Ang= -7.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692488072 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.000702381 0.001113036 -0.000906658 2 1 -0.000000480 0.000233037 0.000165714 3 1 -0.000114451 -0.000072529 0.000196938 4 6 -0.001791810 -0.001297498 -0.000127543 5 1 -0.000111147 0.000068700 0.000513054 6 6 -0.000809633 -0.001959763 0.000499790 7 1 0.000209589 -0.000371194 -0.000559190 8 6 0.002356907 0.002286171 -0.000432464 9 1 -0.000439980 0.000584182 0.000165757 10 6 0.000592455 0.001148469 0.000869112 11 1 -0.000016067 -0.000054315 -0.000510313 12 6 -0.000933553 -0.000787571 0.000701272 13 1 0.000057297 -0.000234629 -0.000095598 14 1 0.000135562 0.000002049 -0.000269881 15 1 -0.000438874 -0.000493295 0.000014632 16 1 0.000601805 -0.000164852 -0.000224623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356907 RMS 0.000795329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628912 RMS 0.000513829 Search for a local minimum. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -7.81D-04 DEPred=-8.95D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D+00 1.1752D+00 Trust test= 8.73D-01 RLast= 3.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00238 0.01261 0.01412 0.02675 Eigenvalues --- 0.02682 0.02683 0.02721 0.02838 0.03795 Eigenvalues --- 0.04700 0.05366 0.06355 0.09085 0.10784 Eigenvalues --- 0.13585 0.13861 0.15228 0.15875 0.15998 Eigenvalues --- 0.16000 0.16053 0.16462 0.17992 0.20473 Eigenvalues --- 0.22016 0.22826 0.28946 0.30612 0.33474 Eigenvalues --- 0.36614 0.37131 0.37175 0.37230 0.37230 Eigenvalues --- 0.37231 0.37313 0.37399 0.37795 0.43766 Eigenvalues --- 0.53951 0.63543 RFO step: Lambda=-9.65905517D-05 EMin= 1.49667536D-03 Quartic linear search produced a step of -0.04678. Iteration 1 RMS(Cart)= 0.00997558 RMS(Int)= 0.00005836 Iteration 2 RMS(Cart)= 0.00009134 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 -0.00011 0.00000 -0.00009 -0.00009 2.03087 R2 2.02810 0.00012 0.00008 0.00013 0.00021 2.02831 R3 2.48919 -0.00147 -0.00013 -0.00160 -0.00173 2.48746 R4 2.03553 -0.00012 0.00007 -0.00053 -0.00046 2.03507 R5 2.84819 0.00130 0.00107 0.00250 0.00357 2.85177 R6 2.04966 0.00018 0.00003 0.00009 0.00012 2.04978 R7 2.92397 0.00263 -0.00070 0.00745 0.00674 2.93071 R8 2.05035 0.00038 0.00110 -0.00147 -0.00037 2.04998 R9 2.04872 0.00059 0.00008 0.00111 0.00119 2.04991 R10 2.85356 -0.00020 0.00065 -0.00255 -0.00190 2.85165 R11 2.05074 0.00017 0.00097 -0.00149 -0.00053 2.05021 R12 2.03572 -0.00019 0.00000 -0.00056 -0.00056 2.03516 R13 2.48878 -0.00128 -0.00003 -0.00147 -0.00150 2.48728 R14 2.03114 -0.00017 -0.00004 -0.00015 -0.00019 2.03095 R15 2.02802 0.00014 0.00011 0.00012 0.00023 2.02825 A1 2.03104 -0.00008 -0.00011 -0.00072 -0.00084 2.03020 A2 2.12688 -0.00016 -0.00011 -0.00064 -0.00076 2.12612 A3 2.12523 0.00025 0.00022 0.00142 0.00163 2.12686 A4 2.08901 -0.00021 -0.00103 0.00058 -0.00050 2.08851 A5 2.17913 -0.00001 0.00065 -0.00095 -0.00036 2.17877 A6 2.01504 0.00021 0.00038 0.00027 0.00060 2.01564 A7 1.91679 0.00015 0.00055 0.00156 0.00212 1.91891 A8 1.94613 -0.00028 0.00065 -0.00259 -0.00193 1.94419 A9 1.91594 0.00053 -0.00031 0.00241 0.00210 1.91804 A10 1.90695 0.00038 -0.00059 0.00411 0.00352 1.91047 A11 1.88396 -0.00054 -0.00057 -0.00431 -0.00489 1.87907 A12 1.90871 0.00017 0.00131 0.00063 0.00195 1.91066 A13 1.94124 0.00058 0.00066 0.00093 0.00161 1.94285 A14 1.91514 -0.00011 0.00051 0.00290 0.00343 1.91857 A15 1.88109 0.00000 -0.00097 0.00169 0.00071 1.88180 A16 1.91675 0.00014 -0.00090 0.00154 0.00064 1.91739 A17 2.01447 0.00027 0.00034 0.00039 0.00065 2.01512 A18 2.18030 -0.00034 0.00055 -0.00253 -0.00206 2.17824 A19 2.08840 0.00007 -0.00089 0.00205 0.00108 2.08948 A20 2.12673 -0.00010 -0.00016 -0.00006 -0.00025 2.12648 A21 2.12538 0.00020 0.00029 0.00086 0.00114 2.12652 A22 2.03105 -0.00009 -0.00013 -0.00072 -0.00086 2.03018 A23 3.86206 0.00025 0.00035 -0.00018 0.00017 3.86224 A24 3.78980 0.00017 0.00034 0.00232 0.00267 3.79247 A25 2.09808 -0.00014 0.00049 -0.00167 -0.00118 2.09690 A26 2.06277 -0.00087 -0.00071 -0.00795 -0.00866 2.05411 D1 3.13161 0.00038 0.00103 0.01608 0.01711 -3.13447 D2 -0.01615 0.00007 0.00112 -0.00409 -0.00297 -0.01912 D3 -0.00148 0.00004 0.00062 0.00607 0.00668 0.00521 D4 3.13395 -0.00026 0.00070 -0.01410 -0.01339 3.12055 D5 0.10167 0.00036 -0.00521 0.02804 0.02284 0.12451 D6 -2.01471 -0.00003 -0.00527 0.02350 0.01823 -1.99647 D7 2.17040 0.00012 -0.00576 0.02517 0.01941 2.18981 D8 -3.04586 0.00007 -0.00512 0.00864 0.00351 -3.04235 D9 1.12095 -0.00032 -0.00519 0.00410 -0.00109 1.11986 D10 -0.97713 -0.00018 -0.00568 0.00577 0.00009 -0.97705 D11 -1.02847 0.00035 0.00136 0.00534 0.00669 -1.02178 D12 3.13669 -0.00001 -0.00067 0.00068 0.00002 3.13671 D13 3.13262 0.00009 0.00064 0.00228 0.00291 3.13553 D14 1.01460 -0.00027 -0.00139 -0.00238 -0.00377 1.01083 D15 -1.12467 0.00052 0.00582 0.00027 0.00609 -1.11858 D16 2.01215 0.00018 0.00592 -0.02308 -0.01716 1.99499 D17 3.04425 0.00000 0.00333 -0.00308 0.00025 3.04451 D18 -0.10211 -0.00035 0.00343 -0.02643 -0.02299 -0.12510 D19 0.97954 -0.00002 0.00475 -0.00782 -0.00308 0.97646 D20 -2.16682 -0.00036 0.00485 -0.03117 -0.02633 -2.19315 D21 0.01432 0.00001 -0.00105 0.00789 0.00684 0.02116 D22 -3.13593 0.00037 -0.00060 0.01903 0.01843 -3.11750 D23 -3.13224 -0.00035 -0.00095 -0.01638 -0.01733 3.13362 D24 0.00070 0.00001 -0.00050 -0.00524 -0.00574 -0.00504 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.029778 0.001800 NO RMS Displacement 0.009998 0.001200 NO Predicted change in Energy=-5.018092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.886388 -1.501469 0.278695 2 1 0 -6.422440 -2.342992 0.759892 3 1 0 -7.958396 -1.463356 0.315993 4 6 0 -6.178415 -0.568035 -0.321422 5 1 0 -6.679147 0.263933 -0.787085 6 6 0 -4.671215 -0.540915 -0.391884 7 1 0 -4.265274 -1.462069 0.012160 8 6 0 -4.089987 0.666276 0.389174 9 1 0 -4.491111 1.587908 -0.018756 10 6 0 -2.582550 0.687879 0.323267 11 1 0 -2.086728 -0.145858 0.791117 12 6 0 -1.870099 1.617055 -0.277944 13 1 0 -2.329704 2.459499 -0.761788 14 1 0 -0.798283 1.573795 -0.314299 15 1 0 -4.412690 0.592359 1.422356 16 1 0 -4.351265 -0.465796 -1.425708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074690 0.000000 3 H 1.073334 1.824819 0.000000 4 C 1.316307 2.092668 2.091944 0.000000 5 H 2.072554 3.042218 2.415944 1.076915 0.000000 6 C 2.505860 2.764211 3.486768 1.509090 2.199035 7 H 2.634925 2.447140 3.705599 2.137916 3.073216 8 C 3.539942 3.825372 4.416479 2.527846 2.872145 9 H 3.920469 4.448404 4.630803 2.754395 2.670345 10 C 4.828897 4.911372 5.790301 3.863054 4.265526 11 H 5.013681 4.860738 6.036393 4.261207 4.873291 12 C 5.932807 6.122327 6.849019 4.830952 5.021664 13 H 6.126601 6.490757 6.944968 4.916550 4.872248 14 H 6.846452 6.937309 7.803126 5.790795 6.043494 15 H 3.436751 3.618596 4.245236 2.739537 3.182187 16 H 3.225594 3.548306 4.127959 2.137377 2.521781 6 7 8 9 10 6 C 0.000000 7 H 1.084696 0.000000 8 C 1.550867 2.168576 0.000000 9 H 2.168767 3.058483 1.084764 0.000000 10 C 2.526637 2.747840 1.509031 2.137670 0.000000 11 H 2.869692 2.661813 2.198674 3.072930 1.076959 12 C 3.537806 3.911781 2.505380 2.633957 1.316211 13 H 3.823871 4.441185 2.763866 2.446108 2.092825 14 H 4.413345 4.619857 3.486227 3.704662 2.091638 15 H 2.154672 2.496209 1.084927 1.753303 2.136945 16 H 1.084805 1.751405 2.154914 2.493346 2.741939 11 12 13 14 15 11 H 0.000000 12 C 2.073085 0.000000 13 H 3.042768 1.074735 0.000000 14 H 2.416452 1.073304 1.824820 0.000000 15 H 2.520621 3.225801 3.549018 4.128332 0.000000 16 H 3.185091 3.436833 3.617299 4.244861 3.038903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954487 -0.222571 0.144760 2 1 0 -2.969892 -1.297143 0.148791 3 1 0 -3.871214 0.267559 0.412023 4 6 0 -1.870227 0.454770 -0.168693 5 1 0 -1.891835 1.531382 -0.155074 6 6 0 -0.541550 -0.163572 -0.528727 7 1 0 -0.645183 -1.239979 -0.613414 8 6 0 0.542626 0.169527 0.529005 9 1 0 0.650759 1.245888 0.609417 10 6 0 1.868731 -0.455234 0.170825 11 1 0 1.885157 -1.532008 0.159468 12 6 0 2.954833 0.217290 -0.146204 13 1 0 2.974519 1.291822 -0.153128 14 1 0 3.868857 -0.277176 -0.414615 15 1 0 0.207485 -0.203281 1.491170 16 1 0 -0.208211 0.211681 -1.490430 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8821174 1.3653460 1.3482287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1549901364 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006915 0.000116 -0.000198 Ang= -0.79 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=4722266. 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) = -231.692523680 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 0.000241221 0.000280600 0.000156365 2 1 -0.000036232 -0.000105256 -0.000204188 3 1 -0.000033074 -0.000088593 -0.000118358 4 6 -0.000102871 0.000260618 0.000691976 5 1 -0.000033411 -0.000137653 -0.000283852 6 6 -0.000668786 -0.000902228 -0.000371955 7 1 0.000027227 -0.000027039 0.000125183 8 6 0.000742155 0.000698979 0.000424776 9 1 -0.000147319 -0.000036673 0.000124908 10 6 -0.000047150 -0.000334691 -0.000896282 11 1 0.000103913 0.000246348 0.000289470 12 6 -0.000042578 -0.000283600 -0.000199867 13 1 0.000025305 0.000053734 0.000229000 14 1 0.000075703 0.000165688 0.000171068 15 1 -0.000397092 0.000125035 0.000365811 16 1 0.000292989 0.000084732 -0.000504054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902228 RMS 0.000339708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867716 RMS 0.000187119 Search for a local minimum. Step number 17 out of a maximum of 75 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 15 16 17 DE= -3.56D-05 DEPred=-5.02D-05 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 5.0454D+00 1.9794D-01 Trust test= 7.10D-01 RLast= 6.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00150 0.00238 0.01261 0.01758 0.02663 Eigenvalues --- 0.02681 0.02683 0.02833 0.03208 0.03989 Eigenvalues --- 0.05010 0.05382 0.06473 0.08633 0.10617 Eigenvalues --- 0.13109 0.13657 0.15215 0.15807 0.16000 Eigenvalues --- 0.16003 0.16082 0.16226 0.17933 0.20275 Eigenvalues --- 0.22090 0.22833 0.28816 0.30892 0.33914 Eigenvalues --- 0.36042 0.37159 0.37178 0.37228 0.37230 Eigenvalues --- 0.37231 0.37324 0.37356 0.37595 0.39949 Eigenvalues --- 0.53941 0.62479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.41250944D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77555 0.22445 Iteration 1 RMS(Cart)= 0.00301230 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00002 0.00002 -0.00013 -0.00011 2.03076 R2 2.02831 0.00003 -0.00005 0.00010 0.00005 2.02836 R3 2.48746 -0.00023 0.00039 -0.00122 -0.00083 2.48663 R4 2.03507 0.00003 0.00010 -0.00004 0.00007 2.03514 R5 2.85177 -0.00003 -0.00080 0.00052 -0.00029 2.85148 R6 2.04978 0.00008 -0.00003 0.00042 0.00040 2.05017 R7 2.93071 0.00087 -0.00151 0.00476 0.00325 2.93396 R8 2.04998 0.00057 0.00008 0.00135 0.00144 2.05142 R9 2.04991 -0.00002 -0.00027 0.00063 0.00036 2.05027 R10 2.85165 0.00013 0.00043 -0.00119 -0.00076 2.85089 R11 2.05021 0.00046 0.00012 0.00109 0.00121 2.05142 R12 2.03516 -0.00002 0.00013 -0.00018 -0.00006 2.03510 R13 2.48728 -0.00011 0.00034 -0.00097 -0.00063 2.48665 R14 2.03095 -0.00007 0.00004 -0.00027 -0.00022 2.03073 R15 2.02825 0.00006 -0.00005 0.00018 0.00013 2.02838 A1 2.03020 -0.00002 0.00019 -0.00023 -0.00004 2.03016 A2 2.12612 0.00001 0.00017 -0.00009 0.00008 2.12620 A3 2.12686 0.00001 -0.00037 0.00032 -0.00005 2.12681 A4 2.08851 0.00005 0.00011 -0.00011 0.00001 2.08852 A5 2.17877 -0.00010 0.00008 0.00004 0.00013 2.17890 A6 2.01564 0.00006 -0.00013 0.00012 -0.00001 2.01563 A7 1.91891 0.00006 -0.00047 -0.00006 -0.00053 1.91837 A8 1.94419 -0.00016 0.00043 -0.00128 -0.00085 1.94334 A9 1.91804 0.00020 -0.00047 0.00305 0.00258 1.92062 A10 1.91047 -0.00002 -0.00079 0.00112 0.00033 1.91080 A11 1.87907 -0.00003 0.00110 -0.00107 0.00003 1.87910 A12 1.91066 0.00002 -0.00044 0.00024 -0.00020 1.91046 A13 1.94285 -0.00011 -0.00036 0.00072 0.00036 1.94321 A14 1.91857 0.00002 -0.00077 0.00053 -0.00023 1.91833 A15 1.88180 -0.00018 -0.00016 -0.00127 -0.00143 1.88037 A16 1.91739 0.00028 -0.00014 0.00272 0.00258 1.91997 A17 2.01512 0.00009 -0.00015 0.00047 0.00033 2.01545 A18 2.17824 0.00005 0.00046 0.00002 0.00049 2.17873 A19 2.08948 -0.00013 -0.00024 -0.00037 -0.00061 2.08887 A20 2.12648 -0.00006 0.00006 -0.00028 -0.00024 2.12625 A21 2.12652 0.00009 -0.00026 0.00053 0.00027 2.12679 A22 2.03018 -0.00002 0.00019 -0.00024 -0.00005 2.03013 A23 3.86224 0.00005 -0.00004 0.00177 0.00173 3.86396 A24 3.79247 -0.00016 -0.00060 -0.00104 -0.00163 3.79083 A25 2.09690 -0.00003 0.00026 -0.00103 -0.00076 2.09614 A26 2.05411 -0.00012 0.00194 -0.00424 -0.00229 2.05182 D1 -3.13447 -0.00030 -0.00384 -0.00432 -0.00816 3.14056 D2 -0.01912 -0.00010 0.00067 -0.00165 -0.00099 -0.02011 D3 0.00521 0.00002 -0.00150 0.00034 -0.00116 0.00405 D4 3.12055 0.00023 0.00301 0.00301 0.00601 3.12657 D5 0.12451 -0.00017 -0.00513 -0.00027 -0.00540 0.11911 D6 -1.99647 -0.00008 -0.00409 -0.00079 -0.00489 -2.00136 D7 2.18981 -0.00006 -0.00436 0.00023 -0.00412 2.18569 D8 -3.04235 0.00003 -0.00079 0.00229 0.00150 -3.04085 D9 1.11986 0.00012 0.00025 0.00177 0.00202 1.12188 D10 -0.97705 0.00014 -0.00002 0.00280 0.00278 -0.97426 D11 -1.02178 -0.00001 -0.00150 0.00199 0.00049 -1.02130 D12 3.13671 0.00003 0.00000 0.00068 0.00068 3.13739 D13 3.13553 0.00003 -0.00065 0.00215 0.00149 3.13702 D14 1.01083 0.00008 0.00085 0.00084 0.00169 1.01252 D15 -1.11858 -0.00018 -0.00137 -0.00426 -0.00563 -1.12421 D16 1.99499 0.00009 0.00385 0.00081 0.00466 1.99965 D17 3.04451 -0.00014 -0.00006 -0.00540 -0.00545 3.03905 D18 -0.12510 0.00013 0.00516 -0.00033 0.00483 -0.12027 D19 0.97646 -0.00010 0.00069 -0.00582 -0.00513 0.97134 D20 -2.19315 0.00017 0.00591 -0.00075 0.00516 -2.18799 D21 0.02116 0.00005 -0.00153 0.00085 -0.00068 0.02048 D22 -3.11750 -0.00034 -0.00414 -0.00539 -0.00952 -3.12702 D23 3.13362 0.00034 0.00389 0.00613 0.01002 -3.13954 D24 -0.00504 -0.00006 0.00129 -0.00011 0.00118 -0.00386 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.007708 0.001800 NO RMS Displacement 0.003010 0.001200 NO Predicted change in Energy=-1.193290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.887909 -1.501006 0.280102 2 1 0 -6.424883 -2.345649 0.756573 3 1 0 -7.960049 -1.463555 0.315020 4 6 0 -6.179452 -0.567236 -0.317952 5 1 0 -6.679753 0.264034 -0.785404 6 6 0 -4.672505 -0.542852 -0.391513 7 1 0 -4.267792 -1.464330 0.013585 8 6 0 -4.088144 0.666065 0.387951 9 1 0 -4.489507 1.587620 -0.020429 10 6 0 -2.581230 0.686978 0.319188 11 1 0 -2.084387 -0.143563 0.791551 12 6 0 -1.869024 1.617364 -0.279710 13 1 0 -2.328790 2.461532 -0.760122 14 1 0 -0.796827 1.577851 -0.310770 15 1 0 -4.411790 0.593813 1.421629 16 1 0 -4.351647 -0.468852 -1.425934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074634 0.000000 3 H 1.073363 1.824772 0.000000 4 C 1.315867 2.092270 2.091546 0.000000 5 H 2.072197 3.041891 2.415503 1.076951 0.000000 6 C 2.505422 2.763875 3.486377 1.508939 2.198923 7 H 2.633892 2.445771 3.704541 2.137555 3.072977 8 C 3.542105 3.829707 4.419530 2.528419 2.873122 9 H 3.922023 4.451968 4.633234 2.754603 2.671001 10 C 4.830764 4.915465 5.792797 3.863444 4.265782 11 H 5.017774 4.867270 6.040933 4.263808 4.875481 12 C 5.935219 6.126598 6.851741 4.832570 5.022982 13 H 6.129383 6.495177 6.947900 4.918999 4.874476 14 H 6.850530 6.943204 7.807273 5.794316 6.046504 15 H 3.438389 3.624263 4.248234 2.738395 3.181730 16 H 3.226224 3.547395 4.128065 2.139667 2.523387 6 7 8 9 10 6 C 0.000000 7 H 1.084905 0.000000 8 C 1.552586 2.170485 0.000000 9 H 2.170277 3.060182 1.084956 0.000000 10 C 2.528044 2.750638 1.508627 2.137292 0.000000 11 H 2.873574 2.667754 2.198507 3.072606 1.076930 12 C 3.540980 3.916241 2.505042 2.633447 1.315878 13 H 3.828211 4.446430 2.763530 2.445315 2.092290 14 H 4.418685 4.626842 3.486020 3.704089 2.091554 15 H 2.155797 2.497854 1.085567 1.753060 2.138926 16 H 1.085566 1.752205 2.155841 2.494700 2.741490 11 12 13 14 15 11 H 0.000000 12 C 2.072400 0.000000 13 H 3.042029 1.074617 0.000000 14 H 2.415820 1.073374 1.824752 0.000000 15 H 2.521414 3.226122 3.547858 4.127650 0.000000 16 H 3.188028 3.439410 3.622486 4.250803 3.039981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955680 -0.220930 0.146366 2 1 0 -2.973479 -1.295408 0.150816 3 1 0 -3.872880 0.271322 0.408164 4 6 0 -1.870611 0.453733 -0.168215 5 1 0 -1.892016 1.530455 -0.162291 6 6 0 -0.543332 -0.167346 -0.528054 7 1 0 -0.648313 -1.244342 -0.606013 8 6 0 0.543931 0.171870 0.527084 9 1 0 0.651929 1.248873 0.601450 10 6 0 1.869399 -0.454009 0.170202 11 1 0 1.888060 -1.530777 0.169670 12 6 0 2.956097 0.216714 -0.147215 13 1 0 2.976575 1.291099 -0.156046 14 1 0 3.872270 -0.278866 -0.406366 15 1 0 0.208212 -0.194278 1.492322 16 1 0 -0.209176 0.201735 -1.492716 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070687 1.3641825 1.3470098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1160103532 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002438 -0.000053 0.000044 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=4722266. 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) = -231.692533521 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000121676 -0.000329910 0.000036408 2 1 -0.000011405 -0.000002435 0.000057649 3 1 -0.000004870 0.000006072 0.000062456 4 6 0.000174650 0.000445814 -0.000334499 5 1 -0.000010512 0.000007235 0.000000770 6 6 -0.000063170 -0.000240126 -0.000129259 7 1 0.000085543 0.000179654 0.000105970 8 6 -0.000034929 0.000139232 0.000099500 9 1 -0.000131870 -0.000204437 0.000032467 10 6 -0.000046883 -0.000351314 0.000274238 11 1 0.000049861 -0.000018603 -0.000044110 12 6 0.000193650 0.000310826 0.000037520 13 1 -0.000002951 -0.000012524 -0.000092896 14 1 -0.000000874 -0.000009286 -0.000076267 15 1 0.000091287 0.000101227 0.000024460 16 1 -0.000165850 -0.000021425 -0.000054406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445814 RMS 0.000151352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376937 RMS 0.000103979 Search for a local minimum. Step number 18 out of a maximum of 75 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 15 16 17 18 DE= -9.84D-06 DEPred=-1.19D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D+00 7.3028D-02 Trust test= 8.25D-01 RLast= 2.43D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00151 0.00238 0.01263 0.01736 0.02607 Eigenvalues --- 0.02682 0.02684 0.02834 0.03465 0.04170 Eigenvalues --- 0.05057 0.05338 0.06202 0.08475 0.10881 Eigenvalues --- 0.13518 0.14293 0.15505 0.15900 0.16000 Eigenvalues --- 0.16004 0.16076 0.16670 0.19392 0.20131 Eigenvalues --- 0.22056 0.22773 0.29074 0.30527 0.33908 Eigenvalues --- 0.35014 0.37100 0.37182 0.37230 0.37231 Eigenvalues --- 0.37234 0.37295 0.37325 0.37458 0.38174 Eigenvalues --- 0.53945 0.65740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.35060425D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80607 0.15052 0.04341 Iteration 1 RMS(Cart)= 0.00082423 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00002 0.00002 0.00003 0.00006 2.03082 R2 2.02836 0.00001 -0.00002 0.00004 0.00002 2.02838 R3 2.48663 0.00038 0.00024 0.00028 0.00052 2.48714 R4 2.03514 0.00001 0.00001 0.00000 0.00000 2.03515 R5 2.85148 -0.00004 -0.00010 0.00006 -0.00004 2.85144 R6 2.05017 -0.00008 -0.00008 -0.00013 -0.00022 2.04996 R7 2.93396 0.00014 -0.00092 0.00139 0.00047 2.93443 R8 2.05142 0.00000 -0.00026 0.00028 0.00002 2.05144 R9 2.05027 -0.00014 -0.00012 -0.00022 -0.00034 2.04993 R10 2.85089 0.00019 0.00023 0.00035 0.00058 2.85147 R11 2.05142 -0.00001 -0.00021 0.00021 0.00000 2.05143 R12 2.03510 0.00002 0.00004 -0.00003 0.00001 2.03511 R13 2.48665 0.00037 0.00019 0.00034 0.00052 2.48717 R14 2.03073 0.00003 0.00005 0.00001 0.00006 2.03079 R15 2.02838 0.00000 -0.00004 0.00005 0.00002 2.02840 A1 2.03016 -0.00004 0.00004 -0.00026 -0.00021 2.02995 A2 2.12620 0.00002 0.00002 0.00008 0.00010 2.12630 A3 2.12681 0.00002 -0.00006 0.00018 0.00012 2.12693 A4 2.08852 0.00006 0.00002 0.00025 0.00027 2.08879 A5 2.17890 -0.00014 -0.00001 -0.00060 -0.00061 2.17829 A6 2.01563 0.00008 -0.00002 0.00037 0.00034 2.01597 A7 1.91837 0.00014 0.00001 0.00090 0.00091 1.91928 A8 1.94334 0.00008 0.00025 -0.00026 -0.00001 1.94333 A9 1.92062 -0.00020 -0.00059 -0.00038 -0.00098 1.91964 A10 1.91080 -0.00022 -0.00022 -0.00091 -0.00112 1.90967 A11 1.87910 0.00007 0.00021 0.00055 0.00076 1.87986 A12 1.91046 -0.00014 -0.00005 -0.00108 -0.00113 1.90934 A13 1.94321 0.00000 -0.00014 0.00022 0.00008 1.94328 A14 1.91833 0.00014 -0.00010 0.00113 0.00102 1.91936 A15 1.88037 0.00001 0.00025 -0.00053 -0.00029 1.88008 A16 1.91997 -0.00015 -0.00053 0.00010 -0.00042 1.91955 A17 2.01545 0.00009 -0.00009 0.00059 0.00050 2.01595 A18 2.17873 -0.00007 0.00000 -0.00030 -0.00030 2.17843 A19 2.08887 -0.00001 0.00007 -0.00028 -0.00020 2.08867 A20 2.12625 0.00000 0.00006 -0.00009 -0.00003 2.12621 A21 2.12679 0.00003 -0.00010 0.00034 0.00024 2.12703 A22 2.03013 -0.00003 0.00005 -0.00024 -0.00020 2.02994 A23 3.86396 -0.00012 -0.00034 -0.00064 -0.00099 3.86298 A24 3.79083 -0.00013 0.00020 -0.00162 -0.00141 3.78942 A25 2.09614 0.00008 0.00020 -0.00029 -0.00009 2.09605 A26 2.05182 0.00010 0.00082 -0.00075 0.00007 2.05189 D1 3.14056 0.00004 0.00084 -0.00039 0.00045 3.14101 D2 -0.02011 0.00004 0.00032 0.00055 0.00087 -0.01923 D3 0.00405 -0.00005 -0.00007 -0.00139 -0.00145 0.00259 D4 3.12657 -0.00005 -0.00058 -0.00044 -0.00103 3.12554 D5 0.11911 -0.00006 0.00006 -0.00142 -0.00136 0.11774 D6 -2.00136 0.00007 0.00016 -0.00071 -0.00056 -2.00192 D7 2.18569 -0.00001 -0.00004 -0.00043 -0.00047 2.18521 D8 -3.04085 -0.00006 -0.00044 -0.00051 -0.00096 -3.04180 D9 1.12188 0.00006 -0.00034 0.00019 -0.00015 1.12172 D10 -0.97426 -0.00001 -0.00054 0.00048 -0.00007 -0.97433 D11 -1.02130 0.00011 -0.00038 0.00183 0.00145 -1.01985 D12 3.13739 0.00003 -0.00013 0.00100 0.00087 3.13826 D13 3.13702 0.00003 -0.00042 0.00149 0.00107 3.13809 D14 1.01252 -0.00005 -0.00016 0.00066 0.00049 1.01301 D15 -1.12421 -0.00004 0.00083 0.00002 0.00085 -1.12336 D16 1.99965 -0.00006 -0.00016 0.00069 0.00053 2.00018 D17 3.03905 0.00005 0.00105 0.00048 0.00152 3.04058 D18 -0.12027 0.00002 0.00006 0.00114 0.00120 -0.11907 D19 0.97134 0.00004 0.00113 0.00038 0.00151 0.97284 D20 -2.18799 0.00002 0.00014 0.00105 0.00119 -2.18680 D21 0.02048 -0.00006 -0.00017 -0.00134 -0.00150 0.01897 D22 -3.12702 0.00007 0.00105 0.00044 0.00148 -3.12554 D23 -3.13954 -0.00009 -0.00119 -0.00064 -0.00183 -3.14137 D24 -0.00386 0.00005 0.00002 0.00114 0.00116 -0.00270 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.551465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.888225 -1.501108 0.279316 2 1 0 -6.425303 -2.345537 0.756334 3 1 0 -7.960342 -1.463346 0.314897 4 6 0 -6.179543 -0.566918 -0.318415 5 1 0 -6.679549 0.264391 -0.786121 6 6 0 -4.672566 -0.543225 -0.391182 7 1 0 -4.267573 -1.464019 0.014883 8 6 0 -4.088000 0.665828 0.388415 9 1 0 -4.490453 1.586591 -0.020203 10 6 0 -2.580789 0.686847 0.319488 11 1 0 -2.083389 -0.143914 0.790887 12 6 0 -1.868870 1.618011 -0.279151 13 1 0 -2.329129 2.461646 -0.760101 14 1 0 -0.796716 1.578361 -0.311813 15 1 0 -4.411107 0.594140 1.422301 16 1 0 -4.352136 -0.469534 -1.425767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074665 0.000000 3 H 1.073372 1.824685 0.000000 4 C 1.316140 2.092599 2.091869 0.000000 5 H 2.072604 3.042291 2.416143 1.076953 0.000000 6 C 2.505245 2.763550 3.486351 1.508919 2.199136 7 H 2.634220 2.445940 3.704936 2.138108 3.073538 8 C 3.542425 3.829709 4.419708 2.528601 2.873467 9 H 3.920830 4.450650 4.631905 2.753099 2.669641 10 C 4.831435 4.915941 5.793353 3.863920 4.266225 11 H 5.018976 4.868321 6.042023 4.264734 4.876305 12 C 5.935883 6.127237 6.852276 4.832945 5.023140 13 H 6.129369 6.495170 6.947787 4.918635 4.873885 14 H 6.851207 6.943983 7.807835 5.794574 6.046421 15 H 3.439853 3.625217 4.249313 2.739619 3.183031 16 H 3.225399 3.546685 4.127557 2.138955 2.522824 6 7 8 9 10 6 C 0.000000 7 H 1.084790 0.000000 8 C 1.552835 2.169798 0.000000 9 H 2.169541 3.058943 1.084777 0.000000 10 C 2.528569 2.750318 1.508932 2.138164 0.000000 11 H 2.874121 2.667493 2.199120 3.073511 1.076934 12 C 3.541780 3.916522 2.505361 2.634528 1.316155 13 H 3.828452 4.446236 2.763635 2.446322 2.092548 14 H 4.419235 4.627057 3.486486 3.705239 2.091950 15 H 2.156543 2.497488 1.085568 1.752733 2.138891 16 H 1.085575 1.752605 2.156402 2.494472 2.742408 11 12 13 14 15 11 H 0.000000 12 C 2.072530 0.000000 13 H 3.042186 1.074650 0.000000 14 H 2.416135 1.073383 1.824676 0.000000 15 H 2.522237 3.225867 3.547547 4.127913 0.000000 16 H 3.188541 3.440811 3.623187 4.251561 3.040784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955983 -0.220790 0.146022 2 1 0 -2.973681 -1.295298 0.150892 3 1 0 -3.873030 0.271278 0.408743 4 6 0 -1.870622 0.454108 -0.168190 5 1 0 -1.891843 1.530836 -0.162357 6 6 0 -0.543663 -0.167694 -0.527881 7 1 0 -0.647998 -1.244703 -0.604925 8 6 0 0.543959 0.171400 0.527292 9 1 0 0.650537 1.248374 0.601518 10 6 0 1.869747 -0.454279 0.169956 11 1 0 1.888898 -1.531041 0.168178 12 6 0 2.956466 0.217215 -0.146907 13 1 0 2.976166 1.291645 -0.156155 14 1 0 3.872570 -0.277623 -0.407752 15 1 0 0.209150 -0.194830 1.492815 16 1 0 -0.210197 0.201600 -1.492710 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9026130 1.3639232 1.3467136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0952230584 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000013 -0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692535099 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014956 0.000002827 0.000024365 2 1 0.000003431 0.000014528 0.000000910 3 1 -0.000005852 -0.000012330 -0.000015256 4 6 0.000029716 0.000002963 -0.000054895 5 1 0.000004218 -0.000001570 0.000022345 6 6 -0.000008058 -0.000041352 -0.000034008 7 1 -0.000009404 0.000027571 0.000015671 8 6 0.000025868 0.000015518 0.000019971 9 1 -0.000000479 -0.000004947 0.000021608 10 6 0.000003050 0.000019685 0.000016945 11 1 -0.000011402 -0.000010007 -0.000005356 12 6 -0.000017002 -0.000016386 -0.000037470 13 1 -0.000002399 0.000008677 0.000006014 14 1 -0.000005492 0.000003912 0.000019908 15 1 0.000027259 0.000006265 -0.000004979 16 1 -0.000018500 -0.000015353 0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054895 RMS 0.000018588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043389 RMS 0.000014515 Search for a local minimum. Step number 19 out of a maximum of 75 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 15 16 17 18 19 DE= -1.58D-06 DEPred=-1.55D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-03 DXNew= 5.0454D+00 1.9187D-02 Trust test= 1.02D+00 RLast= 6.40D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00151 0.00237 0.01264 0.01776 0.02382 Eigenvalues --- 0.02682 0.02707 0.02846 0.03527 0.04318 Eigenvalues --- 0.05065 0.05384 0.06298 0.08566 0.10898 Eigenvalues --- 0.13354 0.14142 0.15465 0.15838 0.16000 Eigenvalues --- 0.16008 0.16134 0.16585 0.19045 0.20170 Eigenvalues --- 0.22207 0.22826 0.29239 0.30348 0.33710 Eigenvalues --- 0.35042 0.36836 0.37179 0.37227 0.37230 Eigenvalues --- 0.37235 0.37253 0.37334 0.37487 0.37850 Eigenvalues --- 0.53956 0.65949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-4.22493270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02117 -0.01978 -0.00044 -0.00095 Iteration 1 RMS(Cart)= 0.00092404 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03080 R2 2.02838 0.00000 0.00000 0.00001 0.00002 2.02840 R3 2.48714 0.00001 0.00001 0.00003 0.00004 2.48719 R4 2.03515 -0.00001 0.00000 -0.00004 -0.00004 2.03511 R5 2.85144 -0.00002 0.00000 -0.00004 -0.00004 2.85141 R6 2.04996 -0.00002 0.00000 -0.00006 -0.00006 2.04990 R7 2.93443 0.00004 0.00002 0.00016 0.00018 2.93461 R8 2.05144 -0.00001 0.00000 -0.00002 -0.00002 2.05142 R9 2.04993 -0.00001 -0.00001 -0.00004 -0.00005 2.04988 R10 2.85147 -0.00003 0.00001 -0.00007 -0.00006 2.85141 R11 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05139 R12 2.03511 0.00000 0.00000 -0.00001 -0.00001 2.03510 R13 2.48717 -0.00001 0.00001 0.00000 0.00001 2.48718 R14 2.03079 0.00001 0.00000 0.00002 0.00002 2.03081 R15 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 A1 2.02995 0.00000 -0.00001 0.00000 -0.00001 2.02994 A2 2.12630 -0.00001 0.00000 -0.00007 -0.00007 2.12623 A3 2.12693 0.00001 0.00000 0.00007 0.00008 2.12701 A4 2.08879 -0.00001 0.00001 -0.00002 -0.00001 2.08878 A5 2.17829 0.00001 -0.00001 0.00000 -0.00001 2.17828 A6 2.01597 0.00000 0.00001 0.00001 0.00002 2.01599 A7 1.91928 0.00001 0.00002 0.00013 0.00015 1.91943 A8 1.94333 0.00002 0.00000 0.00009 0.00008 1.94342 A9 1.91964 -0.00003 -0.00002 -0.00013 -0.00014 1.91950 A10 1.90967 -0.00003 -0.00002 -0.00029 -0.00031 1.90936 A11 1.87986 0.00000 0.00001 0.00003 0.00005 1.87990 A12 1.90934 0.00001 -0.00002 0.00006 0.00004 1.90938 A13 1.94328 0.00000 0.00000 0.00001 0.00002 1.94330 A14 1.91936 0.00000 0.00002 0.00002 0.00004 1.91940 A15 1.88008 0.00000 -0.00001 0.00006 0.00006 1.88014 A16 1.91955 -0.00002 0.00000 -0.00019 -0.00019 1.91935 A17 2.01595 0.00000 0.00001 -0.00001 0.00000 2.01595 A18 2.17843 -0.00002 -0.00001 -0.00010 -0.00011 2.17832 A19 2.08867 0.00002 0.00000 0.00011 0.00011 2.08878 A20 2.12621 0.00000 0.00000 0.00002 0.00002 2.12623 A21 2.12703 -0.00001 0.00001 -0.00003 -0.00003 2.12701 A22 2.02994 0.00001 -0.00001 0.00001 0.00000 2.02994 A23 3.86298 -0.00001 -0.00002 -0.00004 -0.00006 3.86292 A24 3.78942 0.00001 -0.00003 0.00013 0.00010 3.78952 A25 2.09605 0.00002 0.00000 0.00018 0.00018 2.09623 A26 2.05189 0.00002 -0.00001 0.00011 0.00010 2.05198 D1 3.14101 0.00001 0.00001 0.00041 0.00042 3.14143 D2 -0.01923 0.00000 0.00001 0.00012 0.00013 -0.01910 D3 0.00259 0.00002 -0.00003 0.00074 0.00072 0.00331 D4 3.12554 0.00001 -0.00003 0.00045 0.00043 3.12596 D5 0.11774 0.00000 -0.00001 0.00029 0.00028 0.11802 D6 -2.00192 0.00001 0.00000 0.00051 0.00051 -2.00141 D7 2.18521 0.00000 0.00000 0.00033 0.00034 2.18555 D8 -3.04180 0.00000 -0.00001 0.00001 -0.00001 -3.04181 D9 1.12172 0.00001 0.00000 0.00023 0.00023 1.12195 D10 -0.97433 -0.00001 0.00000 0.00005 0.00005 -0.97428 D11 -1.01985 0.00003 0.00004 0.00100 0.00104 -1.01881 D12 3.13826 0.00003 0.00002 0.00093 0.00095 3.13921 D13 3.13809 0.00002 0.00003 0.00098 0.00101 3.13910 D14 1.01301 0.00002 0.00001 0.00090 0.00091 1.01393 D15 -1.12336 0.00000 0.00002 0.00082 0.00084 -1.12252 D16 2.00018 0.00000 0.00000 0.00070 0.00070 2.00088 D17 3.04058 0.00000 0.00002 0.00072 0.00075 3.04132 D18 -0.11907 -0.00001 0.00001 0.00059 0.00060 -0.11846 D19 0.97284 0.00001 0.00002 0.00075 0.00077 0.97361 D20 -2.18680 0.00000 0.00001 0.00062 0.00063 -2.18618 D21 0.01897 0.00001 -0.00003 0.00034 0.00032 0.01929 D22 -3.12554 -0.00001 0.00004 -0.00051 -0.00048 -3.12602 D23 -3.14137 0.00001 -0.00004 0.00021 0.00017 -3.14120 D24 -0.00270 -0.00002 0.00002 -0.00065 -0.00063 -0.00333 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002666 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-9.935086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.888593 -1.500594 0.279377 2 1 0 -6.425980 -2.344657 0.757319 3 1 0 -7.960743 -1.462838 0.314210 4 6 0 -6.179452 -0.567014 -0.318812 5 1 0 -6.679076 0.264157 -0.787121 6 6 0 -4.672460 -0.543723 -0.390986 7 1 0 -4.267715 -1.464329 0.015667 8 6 0 -4.087739 0.665432 0.388528 9 1 0 -4.490529 1.586162 -0.019761 10 6 0 -2.580592 0.686704 0.319035 11 1 0 -2.082908 -0.144426 0.789476 12 6 0 -1.869147 1.618496 -0.279197 13 1 0 -2.329781 2.462565 -0.759048 14 1 0 -0.796987 1.579314 -0.311981 15 1 0 -4.410239 0.593537 1.422571 16 1 0 -4.351750 -0.470574 -1.425513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073381 1.824678 0.000000 4 C 1.316162 2.092569 2.091940 0.000000 5 H 2.072598 3.042247 2.416219 1.076932 0.000000 6 C 2.505241 2.763476 3.486385 1.508899 2.199114 7 H 2.634361 2.446044 3.705076 2.138175 3.073564 8 C 3.542367 3.829361 4.419866 2.528738 2.873708 9 H 3.920237 4.449850 4.631450 2.752828 2.669509 10 C 4.831637 4.916121 5.793668 3.863994 4.266110 11 H 5.019362 4.868708 6.042602 4.264805 4.876203 12 C 5.935955 6.127452 6.852321 4.832883 5.022712 13 H 6.129251 6.495198 6.947547 4.918549 4.873413 14 H 6.851511 6.944531 7.808086 5.794627 6.046020 15 H 3.440133 3.624742 4.250085 2.740330 3.184157 16 H 3.225393 3.546741 4.127476 2.138828 2.522661 6 7 8 9 10 6 C 0.000000 7 H 1.084758 0.000000 8 C 1.552931 2.169630 0.000000 9 H 2.169636 3.058823 1.084751 0.000000 10 C 2.528634 2.750519 1.508899 2.138146 0.000000 11 H 2.873797 2.667265 2.199086 3.073506 1.076931 12 C 3.542069 3.917127 2.505263 2.634388 1.316158 13 H 3.829019 4.447051 2.763519 2.446111 2.092571 14 H 4.419595 4.627857 3.486394 3.705090 2.091932 15 H 2.156643 2.496899 1.085551 1.752733 2.138710 16 H 1.085565 1.752601 2.156607 2.495107 2.742214 11 12 13 14 15 11 H 0.000000 12 C 2.072595 0.000000 13 H 3.042248 1.074660 0.000000 14 H 2.416212 1.073376 1.824680 0.000000 15 H 2.522275 3.225478 3.546975 4.127471 0.000000 16 H 3.187505 3.441158 3.624339 4.251862 3.040943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956048 -0.220260 0.146420 2 1 0 -2.973849 -1.294750 0.152419 3 1 0 -3.873116 0.272167 0.408427 4 6 0 -1.870579 0.454134 -0.168590 5 1 0 -1.891525 1.530851 -0.163524 6 6 0 -0.543811 -0.168277 -0.527851 7 1 0 -0.648276 -1.245293 -0.604148 8 6 0 0.543994 0.170960 0.527230 9 1 0 0.650254 1.247921 0.601713 10 6 0 1.869863 -0.454272 0.169556 11 1 0 1.889101 -1.531028 0.166811 12 6 0 2.956468 0.217719 -0.146656 13 1 0 2.976031 1.292170 -0.154765 14 1 0 3.872811 -0.276724 -0.407383 15 1 0 0.209609 -0.195688 1.492723 16 1 0 -0.210364 0.200361 -1.492927 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9030681 1.3638813 1.3466648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0936908418 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000006 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722236. 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) = -231.692535212 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000000913 0.000005157 -0.000013229 2 1 0.000003051 0.000000249 -0.000002982 3 1 0.000003046 0.000006834 0.000002811 4 6 0.000008006 -0.000012322 0.000015287 5 1 -0.000000101 -0.000002902 -0.000008135 6 6 0.000014422 0.000007522 0.000006900 7 1 -0.000021892 -0.000009518 0.000005897 8 6 0.000008657 -0.000023607 -0.000010067 9 1 -0.000002634 0.000010453 0.000017090 10 6 -0.000001065 0.000023352 -0.000036429 11 1 -0.000001753 -0.000000706 0.000002467 12 6 -0.000001505 0.000010813 0.000025964 13 1 -0.000001576 -0.000009365 -0.000005119 14 1 0.000000441 -0.000007542 -0.000005897 15 1 -0.000006462 0.000000782 -0.000001206 16 1 0.000000279 0.000000800 0.000006649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036429 RMS 0.000011031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021161 RMS 0.000007286 Search for a local minimum. Step number 20 out of a maximum of 75 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 15 16 17 18 19 20 DE= -1.13D-07 DEPred=-9.94D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.07D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00150 0.00234 0.01264 0.01294 0.01891 Eigenvalues --- 0.02683 0.02741 0.02987 0.03698 0.04680 Eigenvalues --- 0.05079 0.05448 0.06334 0.08539 0.10899 Eigenvalues --- 0.13524 0.14425 0.15736 0.15962 0.16001 Eigenvalues --- 0.16027 0.16249 0.16851 0.19801 0.20772 Eigenvalues --- 0.22207 0.23186 0.29392 0.30537 0.33841 Eigenvalues --- 0.35295 0.37085 0.37198 0.37206 0.37230 Eigenvalues --- 0.37239 0.37311 0.37462 0.37530 0.38133 Eigenvalues --- 0.54059 0.66819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.27337379D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15167 -0.11342 -0.02829 -0.00724 -0.00272 Iteration 1 RMS(Cart)= 0.00083187 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 -0.00001 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48719 -0.00002 0.00001 -0.00002 -0.00001 2.48718 R4 2.03511 0.00000 -0.00001 0.00000 -0.00001 2.03510 R5 2.85141 -0.00001 0.00000 -0.00007 -0.00007 2.85134 R6 2.04990 0.00000 -0.00001 0.00000 -0.00002 2.04988 R7 2.93461 -0.00001 0.00010 0.00002 0.00012 2.93473 R8 2.05142 -0.00001 0.00001 -0.00002 -0.00001 2.05142 R9 2.04988 0.00000 -0.00001 0.00000 -0.00001 2.04987 R10 2.85141 0.00000 0.00000 -0.00003 -0.00003 2.85138 R11 2.05139 0.00000 0.00001 0.00000 0.00000 2.05140 R12 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 R13 2.48718 -0.00001 0.00001 -0.00002 -0.00001 2.48717 R14 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03081 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02994 0.00001 -0.00001 0.00003 0.00002 2.02996 A2 2.12623 0.00000 -0.00001 -0.00003 -0.00004 2.12620 A3 2.12701 0.00000 0.00002 -0.00001 0.00001 2.12703 A4 2.08878 0.00000 0.00001 -0.00002 -0.00001 2.08877 A5 2.17828 0.00001 -0.00002 0.00005 0.00003 2.17830 A6 2.01599 -0.00001 0.00002 -0.00003 -0.00001 2.01598 A7 1.91943 -0.00001 0.00006 -0.00005 0.00001 1.91945 A8 1.94342 0.00000 0.00000 0.00004 0.00004 1.94346 A9 1.91950 0.00000 -0.00003 -0.00003 -0.00006 1.91944 A10 1.90936 0.00001 -0.00008 0.00003 -0.00005 1.90931 A11 1.87990 0.00000 0.00002 -0.00002 0.00001 1.87991 A12 1.90938 0.00001 -0.00003 0.00012 0.00009 1.90946 A13 1.94330 0.00000 0.00001 0.00001 0.00003 1.94333 A14 1.91940 -0.00001 0.00005 -0.00009 -0.00004 1.91936 A15 1.88014 -0.00001 -0.00001 -0.00004 -0.00005 1.88008 A16 1.91935 0.00001 -0.00002 0.00001 -0.00001 1.91935 A17 2.01595 -0.00001 0.00002 -0.00005 -0.00002 2.01593 A18 2.17832 0.00001 -0.00003 0.00002 -0.00001 2.17831 A19 2.08878 0.00000 0.00001 0.00003 0.00003 2.08881 A20 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A21 2.12701 0.00000 0.00001 -0.00002 -0.00001 2.12700 A22 2.02994 0.00000 -0.00001 0.00003 0.00002 2.02996 A23 3.86292 0.00000 -0.00003 0.00001 -0.00002 3.86290 A24 3.78952 0.00001 -0.00005 0.00008 0.00003 3.78955 A25 2.09623 0.00000 0.00001 0.00004 0.00005 2.09628 A26 2.05198 0.00000 -0.00003 0.00003 0.00000 2.05199 D1 3.14143 0.00000 0.00005 -0.00013 -0.00008 3.14135 D2 -0.01910 0.00000 0.00004 0.00012 0.00015 -0.01895 D3 0.00331 -0.00001 0.00006 -0.00019 -0.00013 0.00318 D4 3.12596 0.00000 0.00005 0.00005 0.00010 3.12607 D5 0.11802 0.00000 0.00000 -0.00005 -0.00005 0.11796 D6 -2.00141 -0.00001 0.00006 -0.00008 -0.00002 -2.00143 D7 2.18555 0.00000 0.00004 -0.00012 -0.00007 2.18548 D8 -3.04181 0.00001 -0.00001 0.00019 0.00017 -3.04164 D9 1.12195 0.00000 0.00005 0.00016 0.00021 1.12216 D10 -0.97428 0.00000 0.00003 0.00012 0.00015 -0.97412 D11 -1.01881 0.00001 0.00024 0.00089 0.00113 -1.01768 D12 3.13921 0.00002 0.00018 0.00092 0.00111 3.14031 D13 3.13910 0.00002 0.00022 0.00091 0.00112 3.14022 D14 1.01393 0.00002 0.00016 0.00094 0.00110 1.01503 D15 -1.12252 0.00000 0.00012 0.00022 0.00034 -1.12218 D16 2.00088 0.00000 0.00013 0.00035 0.00047 2.00135 D17 3.04132 -0.00001 0.00012 0.00013 0.00025 3.04157 D18 -0.11846 0.00000 0.00012 0.00025 0.00037 -0.11809 D19 0.97361 0.00000 0.00011 0.00023 0.00034 0.97396 D20 -2.18618 0.00000 0.00012 0.00035 0.00047 -2.18570 D21 0.01929 -0.00001 0.00000 -0.00035 -0.00035 0.01894 D22 -3.12602 0.00001 -0.00006 0.00012 0.00006 -3.12595 D23 -3.14120 -0.00001 0.00001 -0.00023 -0.00022 -3.14142 D24 -0.00333 0.00001 -0.00005 0.00025 0.00019 -0.00313 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-4.295247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.888983 -1.500215 0.279132 2 1 0 -6.426797 -2.344210 0.757597 3 1 0 -7.961141 -1.462175 0.313428 4 6 0 -6.179298 -0.567015 -0.318994 5 1 0 -6.678480 0.264070 -0.787913 6 6 0 -4.672304 -0.544183 -0.390553 7 1 0 -4.267984 -1.464768 0.016546 8 6 0 -4.087471 0.665049 0.388879 9 1 0 -4.490634 1.585785 -0.019015 10 6 0 -2.580377 0.686712 0.318699 11 1 0 -2.082300 -0.144535 0.788517 12 6 0 -1.869437 1.619034 -0.279297 13 1 0 -2.330519 2.463116 -0.758689 14 1 0 -0.797287 1.580086 -0.312649 15 1 0 -4.409471 0.592930 1.423065 16 1 0 -4.351207 -0.471468 -1.424988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073380 1.824687 0.000000 4 C 1.316157 2.092541 2.091945 0.000000 5 H 2.072583 3.042216 2.416215 1.076927 0.000000 6 C 2.505223 2.763439 3.486366 1.508865 2.199070 7 H 2.634358 2.446028 3.705071 2.138146 3.073520 8 C 3.542440 3.829366 4.419965 2.528795 2.873839 9 H 3.919741 4.449351 4.630875 2.752476 2.669233 10 C 4.832009 4.916714 5.793994 3.864029 4.265873 11 H 5.020114 4.869721 6.043398 4.265028 4.876163 12 C 5.936110 6.127968 6.852301 4.832731 5.022102 13 H 6.129002 6.495306 6.947031 4.918142 4.872517 14 H 6.851804 6.945280 7.808209 5.794491 6.045346 15 H 3.440614 3.624810 4.250778 2.740900 3.185118 16 H 3.225314 3.546677 4.127373 2.138754 2.522514 6 7 8 9 10 6 C 0.000000 7 H 1.084750 0.000000 8 C 1.552992 2.169640 0.000000 9 H 2.169748 3.058875 1.084745 0.000000 10 C 2.528696 2.751033 1.508883 2.138098 0.000000 11 H 2.873682 2.667615 2.199057 3.073465 1.076931 12 C 3.542308 3.917957 2.505239 2.634297 1.316153 13 H 3.829272 4.447812 2.763483 2.446001 2.092559 14 H 4.419767 4.628741 3.486366 3.705005 2.091919 15 H 2.156692 2.496485 1.085553 1.752696 2.138692 16 H 1.085562 1.752595 2.156696 2.495694 2.741836 11 12 13 14 15 11 H 0.000000 12 C 2.072610 0.000000 13 H 3.042253 1.074657 0.000000 14 H 2.416224 1.073375 1.824690 0.000000 15 H 2.522347 3.225321 3.546785 4.127354 0.000000 16 H 3.186601 3.441219 3.624764 4.251649 3.041010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956214 -0.219632 0.146519 2 1 0 -2.974372 -1.294107 0.153337 3 1 0 -3.873133 0.273321 0.408059 4 6 0 -1.870455 0.454117 -0.168854 5 1 0 -1.891039 1.530839 -0.164696 6 6 0 -0.543930 -0.169011 -0.527623 7 1 0 -0.648774 -1.246035 -0.603187 8 6 0 0.544027 0.170494 0.527304 9 1 0 0.649968 1.247467 0.601980 10 6 0 1.870044 -0.454198 0.169298 11 1 0 1.889569 -1.530947 0.166104 12 6 0 2.956465 0.218250 -0.146556 13 1 0 2.975644 1.292707 -0.154394 14 1 0 3.872916 -0.275822 -0.407602 15 1 0 0.209975 -0.196399 1.492822 16 1 0 -0.210370 0.198858 -1.492949 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044299 1.3638222 1.3466016 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0923734694 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\antici\antiCi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000005 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535266 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.000001215 0.000006377 -0.000003843 2 1 0.000000714 -0.000004432 -0.000000595 3 1 0.000003761 0.000005956 0.000001830 4 6 -0.000008869 -0.000016275 0.000005237 5 1 -0.000001437 0.000004642 -0.000003511 6 6 0.000036981 0.000033172 0.000021463 7 1 -0.000016761 -0.000014605 0.000005283 8 6 -0.000006049 -0.000038505 -0.000022474 9 1 -0.000008381 0.000007540 0.000005379 10 6 -0.000002207 0.000018272 -0.000015544 11 1 0.000003753 0.000001625 0.000002075 12 6 0.000002805 -0.000009099 -0.000005388 13 1 0.000000015 0.000000039 0.000006101 14 1 0.000001137 -0.000000620 0.000000910 15 1 -0.000010648 -0.000002815 -0.000003006 16 1 0.000003971 0.000008728 0.000006085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038505 RMS 0.000012238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041752 RMS 0.000007835 Search for a local minimum. Step number 21 out of a maximum of 75 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 15 16 17 18 19 20 21 DE= -5.41D-08 DEPred=-4.30D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.51D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00151 0.00235 0.00712 0.01286 0.01961 Eigenvalues --- 0.02696 0.02899 0.03008 0.03789 0.04757 Eigenvalues --- 0.05197 0.05482 0.06288 0.08484 0.10923 Eigenvalues --- 0.13696 0.14447 0.15610 0.15946 0.16001 Eigenvalues --- 0.16022 0.16455 0.16871 0.19697 0.20304 Eigenvalues --- 0.22273 0.22904 0.29439 0.30941 0.34700 Eigenvalues --- 0.35720 0.37165 0.37187 0.37230 0.37232 Eigenvalues --- 0.37271 0.37356 0.37473 0.37694 0.43500 Eigenvalues --- 0.54161 0.66044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.72192791D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42894 -0.34819 -0.10578 0.02290 0.00213 Iteration 1 RMS(Cart)= 0.00074866 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 -0.00001 0.00001 0.00000 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48718 -0.00001 -0.00001 0.00001 0.00000 2.48717 R4 2.03510 0.00001 -0.00001 0.00002 0.00001 2.03511 R5 2.85134 0.00000 -0.00003 0.00001 -0.00002 2.85133 R6 2.04988 0.00001 -0.00001 0.00001 0.00000 2.04988 R7 2.93473 -0.00004 0.00005 -0.00007 -0.00003 2.93470 R8 2.05142 0.00000 -0.00001 -0.00001 -0.00001 2.05140 R9 2.04987 0.00001 0.00000 0.00000 0.00000 2.04987 R10 2.85138 0.00001 -0.00003 0.00004 0.00001 2.85139 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R12 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R13 2.48717 -0.00001 -0.00002 0.00001 0.00000 2.48717 R14 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02996 0.00000 0.00001 0.00001 0.00002 2.02998 A2 2.12620 0.00000 -0.00002 0.00002 0.00000 2.12620 A3 2.12703 -0.00001 0.00001 -0.00003 -0.00002 2.12700 A4 2.08877 0.00000 -0.00001 0.00000 -0.00001 2.08876 A5 2.17830 0.00001 0.00003 0.00000 0.00002 2.17833 A6 2.01598 -0.00001 -0.00001 0.00000 -0.00002 2.01596 A7 1.91945 -0.00001 0.00000 -0.00003 -0.00003 1.91941 A8 1.94346 -0.00001 0.00003 -0.00004 -0.00002 1.94344 A9 1.91944 0.00001 -0.00002 -0.00002 -0.00004 1.91940 A10 1.90931 0.00002 -0.00002 0.00008 0.00006 1.90937 A11 1.87991 0.00000 -0.00001 0.00006 0.00004 1.87995 A12 1.90946 0.00000 0.00007 -0.00004 0.00003 1.90949 A13 1.94333 0.00000 0.00001 0.00001 0.00002 1.94335 A14 1.91936 0.00000 -0.00004 0.00003 -0.00001 1.91935 A15 1.88008 0.00000 -0.00001 -0.00007 -0.00008 1.88000 A16 1.91935 0.00001 -0.00001 0.00006 0.00005 1.91939 A17 2.01593 0.00000 -0.00002 0.00003 0.00001 2.01594 A18 2.17831 0.00001 -0.00001 0.00002 0.00002 2.17832 A19 2.08881 -0.00001 0.00003 -0.00005 -0.00002 2.08879 A20 2.12622 0.00000 0.00000 -0.00001 -0.00001 2.12621 A21 2.12700 0.00000 -0.00001 0.00001 -0.00001 2.12699 A22 2.02996 0.00000 0.00001 0.00001 0.00002 2.02998 A23 3.86290 0.00000 0.00001 -0.00007 -0.00006 3.86285 A24 3.78955 0.00000 0.00006 -0.00012 -0.00006 3.78949 A25 2.09628 -0.00001 0.00004 -0.00008 -0.00004 2.09624 A26 2.05199 -0.00001 0.00001 -0.00005 -0.00003 2.05195 D1 3.14135 0.00000 0.00000 0.00007 0.00007 3.14142 D2 -0.01895 0.00000 0.00006 -0.00015 -0.00010 -0.01905 D3 0.00318 0.00000 0.00004 -0.00005 -0.00001 0.00316 D4 3.12607 -0.00001 0.00009 -0.00028 -0.00018 3.12588 D5 0.11796 0.00000 0.00004 0.00016 0.00020 0.11817 D6 -2.00143 0.00000 0.00006 0.00011 0.00017 -2.00126 D7 2.18548 0.00000 0.00002 0.00019 0.00021 2.18569 D8 -3.04164 0.00000 0.00010 -0.00006 0.00004 -3.04160 D9 1.12216 -0.00001 0.00011 -0.00010 0.00000 1.12216 D10 -0.97412 0.00000 0.00007 -0.00002 0.00005 -0.97408 D11 -1.01768 0.00000 0.00053 0.00053 0.00106 -1.01662 D12 3.14031 0.00001 0.00053 0.00052 0.00105 3.14136 D13 3.14022 0.00001 0.00053 0.00055 0.00108 3.14130 D14 1.01503 0.00001 0.00053 0.00053 0.00106 1.01609 D15 -1.12218 0.00000 0.00021 -0.00016 0.00005 -1.12213 D16 2.00135 0.00000 0.00024 -0.00017 0.00007 2.00142 D17 3.04157 0.00000 0.00014 -0.00013 0.00001 3.04158 D18 -0.11809 0.00000 0.00017 -0.00014 0.00003 -0.11806 D19 0.97396 0.00000 0.00018 -0.00009 0.00009 0.97405 D20 -2.18570 0.00000 0.00021 -0.00010 0.00011 -2.18559 D21 0.01894 0.00000 -0.00009 0.00020 0.00011 0.01905 D22 -3.12595 0.00000 -0.00003 -0.00006 -0.00009 -3.12604 D23 -3.14142 0.00000 -0.00006 0.00019 0.00013 -3.14129 D24 -0.00313 0.00000 0.00000 -0.00006 -0.00006 -0.00319 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-2.255920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R7 R(6,8) 1.553 -DE/DX = 0.0 ! ! R8 R(6,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(8,15) 1.0856 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3162 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3081 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.822 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8696 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6774 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8076 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.507 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9761 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.352 -DE/DX = 0.0 ! ! A9 A(4,6,16) 109.9761 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.3955 -DE/DX = 0.0 ! ! A11 A(7,6,16) 107.7109 -DE/DX = 0.0 ! ! A12 A(6,8,9) 109.4042 -DE/DX = 0.0 ! ! A13 A(6,8,10) 111.3444 -DE/DX = 0.0 ! ! A14 A(9,8,10) 109.9713 -DE/DX = 0.0 ! ! A15 A(9,8,15) 107.7209 -DE/DX = 0.0 ! ! A16 A(10,8,15) 109.9704 -DE/DX = 0.0 ! ! A17 A(8,10,11) 115.5041 -DE/DX = 0.0 ! ! A18 A(8,10,12) 124.8079 -DE/DX = 0.0 ! ! A19 A(11,10,12) 119.68 -DE/DX = 0.0 ! ! A20 A(10,12,13) 121.8236 -DE/DX = 0.0 ! ! A21 A(10,12,14) 121.8679 -DE/DX = 0.0 ! ! A22 A(13,12,14) 116.3082 -DE/DX = 0.0 ! ! A23 L(8,6,16,4,-1) 221.3281 -DE/DX = 0.0 ! ! A24 L(6,8,15,9,-1) 217.1251 -DE/DX = 0.0 ! ! A25 L(8,6,16,4,-2) 120.1081 -DE/DX = 0.0 ! ! A26 L(6,8,15,9,-2) 117.5703 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.986 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0857 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1822 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1105 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7588 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -114.6734 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) 125.2185 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2729 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.295 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) -55.8131 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -58.3087 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) 179.9266 -DE/DX = 0.0 ! ! D13 D(7,6,8,9) 179.9214 -DE/DX = 0.0 ! ! D14 D(7,6,8,10) 58.1568 -DE/DX = 0.0 ! ! D15 D(6,8,10,11) -64.296 -DE/DX = 0.0 ! ! D16 D(6,8,10,12) 114.6687 -DE/DX = 0.0 ! ! D17 D(9,8,10,11) 174.2692 -DE/DX = 0.0 ! ! D18 D(9,8,10,12) -6.7661 -DE/DX = 0.0 ! ! D19 D(15,8,10,11) 55.8036 -DE/DX = 0.0 ! ! D20 D(15,8,10,12) -125.2317 -DE/DX = 0.0 ! ! D21 D(8,10,12,13) 1.0852 -DE/DX = 0.0 ! ! D22 D(8,10,12,14) -179.1039 -DE/DX = 0.0 ! ! D23 D(11,10,12,13) -179.9903 -DE/DX = 0.0 ! ! D24 D(11,10,12,14) -0.1794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.888983 -1.500215 0.279132 2 1 0 -6.426797 -2.344210 0.757597 3 1 0 -7.961141 -1.462175 0.313428 4 6 0 -6.179298 -0.567015 -0.318994 5 1 0 -6.678480 0.264070 -0.787913 6 6 0 -4.672304 -0.544183 -0.390553 7 1 0 -4.267984 -1.464768 0.016546 8 6 0 -4.087471 0.665049 0.388879 9 1 0 -4.490634 1.585785 -0.019015 10 6 0 -2.580377 0.686712 0.318699 11 1 0 -2.082300 -0.144535 0.788517 12 6 0 -1.869437 1.619034 -0.279297 13 1 0 -2.330519 2.463116 -0.758689 14 1 0 -0.797287 1.580086 -0.312649 15 1 0 -4.409471 0.592930 1.423065 16 1 0 -4.351207 -0.471468 -1.424988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073380 1.824687 0.000000 4 C 1.316157 2.092541 2.091945 0.000000 5 H 2.072583 3.042216 2.416215 1.076927 0.000000 6 C 2.505223 2.763439 3.486366 1.508865 2.199070 7 H 2.634358 2.446028 3.705071 2.138146 3.073520 8 C 3.542440 3.829366 4.419965 2.528795 2.873839 9 H 3.919741 4.449351 4.630875 2.752476 2.669233 10 C 4.832009 4.916714 5.793994 3.864029 4.265873 11 H 5.020114 4.869721 6.043398 4.265028 4.876163 12 C 5.936110 6.127968 6.852301 4.832731 5.022102 13 H 6.129002 6.495306 6.947031 4.918142 4.872517 14 H 6.851804 6.945280 7.808209 5.794491 6.045346 15 H 3.440614 3.624810 4.250778 2.740900 3.185118 16 H 3.225314 3.546677 4.127373 2.138754 2.522514 6 7 8 9 10 6 C 0.000000 7 H 1.084750 0.000000 8 C 1.552992 2.169640 0.000000 9 H 2.169748 3.058875 1.084745 0.000000 10 C 2.528696 2.751033 1.508883 2.138098 0.000000 11 H 2.873682 2.667615 2.199057 3.073465 1.076931 12 C 3.542308 3.917957 2.505239 2.634297 1.316153 13 H 3.829272 4.447812 2.763483 2.446001 2.092559 14 H 4.419767 4.628741 3.486366 3.705005 2.091919 15 H 2.156692 2.496485 1.085553 1.752696 2.138692 16 H 1.085562 1.752595 2.156696 2.495694 2.741836 11 12 13 14 15 11 H 0.000000 12 C 2.072610 0.000000 13 H 3.042253 1.074657 0.000000 14 H 2.416224 1.073375 1.824690 0.000000 15 H 2.522347 3.225321 3.546785 4.127354 0.000000 16 H 3.186601 3.441219 3.624764 4.251649 3.041010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956214 -0.219632 0.146519 2 1 0 -2.974372 -1.294107 0.153337 3 1 0 -3.873133 0.273321 0.408059 4 6 0 -1.870455 0.454117 -0.168854 5 1 0 -1.891039 1.530839 -0.164696 6 6 0 -0.543930 -0.169011 -0.527623 7 1 0 -0.648774 -1.246035 -0.603187 8 6 0 0.544027 0.170494 0.527304 9 1 0 0.649968 1.247467 0.601980 10 6 0 1.870044 -0.454198 0.169298 11 1 0 1.889569 -1.530947 0.166104 12 6 0 2.956465 0.218250 -0.146556 13 1 0 2.975644 1.292707 -0.154394 14 1 0 3.872916 -0.275822 -0.407602 15 1 0 0.209975 -0.196399 1.492822 16 1 0 -0.210370 0.198858 -1.492949 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044299 1.3638222 1.3466016 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43780 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90361 0.92871 Alpha virt. eigenvalues -- 0.94064 0.98694 0.99996 1.01558 1.01846 Alpha virt. eigenvalues -- 1.09462 1.10506 1.11893 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19320 1.21503 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39496 1.39599 1.42242 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62115 1.66276 1.72137 Alpha virt. eigenvalues -- 1.76261 1.81095 1.98568 2.16361 2.22781 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195542 0.399802 0.396007 0.544576 -0.040980 -0.080092 2 H 0.399802 0.469535 -0.021670 -0.054807 0.002310 -0.001949 3 H 0.396007 -0.021670 0.466150 -0.051135 -0.002115 0.002628 4 C 0.544576 -0.054807 -0.051135 5.268835 0.398239 0.273819 5 H -0.040980 0.002310 -0.002115 0.398239 0.459300 -0.040147 6 C -0.080092 -0.001949 0.002628 0.273819 -0.040147 5.462866 7 H 0.001784 0.002262 0.000055 -0.049625 0.002210 0.391654 8 C 0.000759 0.000056 -0.000070 -0.082144 -0.000137 0.234639 9 H 0.000182 0.000003 0.000000 -0.000098 0.001400 -0.043488 10 C -0.000055 -0.000001 0.000001 0.004457 -0.000032 -0.082152 11 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000140 12 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000765 13 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 15 H 0.000918 0.000062 -0.000010 0.000958 0.000209 -0.049121 16 H 0.000950 0.000058 -0.000059 -0.045513 -0.000553 0.382646 7 8 9 10 11 12 1 C 0.001784 0.000759 0.000182 -0.000055 0.000002 0.000000 2 H 0.002262 0.000056 0.000003 -0.000001 0.000000 0.000000 3 H 0.000055 -0.000070 0.000000 0.000001 0.000000 0.000000 4 C -0.049625 -0.082144 -0.000098 0.004457 -0.000032 -0.000055 5 H 0.002210 -0.000137 0.001400 -0.000032 0.000000 0.000002 6 C 0.391654 0.234639 -0.043488 -0.082152 -0.000140 0.000765 7 H 0.499275 -0.043513 0.002813 -0.000109 0.001406 0.000183 8 C -0.043513 5.462878 0.391642 0.273835 -0.040152 -0.080097 9 H 0.002813 0.391642 0.499267 -0.049624 0.002211 0.001784 10 C -0.000109 0.273835 -0.049624 5.268835 0.398238 0.544568 11 H 0.001406 -0.040152 0.002211 0.398238 0.459301 -0.040977 12 C 0.000183 -0.080097 0.001784 0.544568 -0.040977 5.195554 13 H 0.000003 -0.001950 0.002262 -0.054803 0.002309 0.399802 14 H 0.000000 0.002628 0.000055 -0.051138 -0.002115 0.396007 15 H -0.001039 0.382654 -0.022571 -0.045523 -0.000553 0.000950 16 H -0.022582 -0.049104 -0.001050 0.000963 0.000208 0.000916 13 14 15 16 1 C 0.000000 0.000000 0.000918 0.000950 2 H 0.000000 0.000000 0.000062 0.000058 3 H 0.000000 0.000000 -0.000010 -0.000059 4 C -0.000001 0.000001 0.000958 -0.045513 5 H 0.000000 0.000000 0.000209 -0.000553 6 C 0.000056 -0.000070 -0.049121 0.382646 7 H 0.000003 0.000000 -0.001039 -0.022582 8 C -0.001950 0.002628 0.382654 -0.049104 9 H 0.002262 0.000055 -0.022571 -0.001050 10 C -0.054803 -0.051138 -0.045523 0.000963 11 H 0.002309 -0.002115 -0.000553 0.000208 12 C 0.399802 0.396007 0.000950 0.000916 13 H 0.469531 -0.021669 0.000058 0.000061 14 H -0.021669 0.466152 -0.000059 -0.000010 15 H 0.000058 -0.000059 0.500974 0.003366 16 H 0.000061 -0.000010 0.003366 0.500992 Mulliken charges: 1 1 C -0.419396 2 H 0.204339 3 H 0.210218 4 C -0.207475 5 H 0.220292 6 C -0.451914 7 H 0.215222 8 C -0.451925 9 H 0.215212 10 C -0.207460 11 H 0.220293 12 C -0.419402 13 H 0.204341 14 H 0.210218 15 H 0.228725 16 H 0.228711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004838 4 C 0.012818 6 C -0.007981 8 C -0.007988 10 C 0.012833 12 C -0.004843 Electronic spatial extent (au): = 910.2882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1946 ZZ= -42.0926 XY= 0.0376 XZ= -1.6275 YZ= -0.2385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8677 ZZ= -3.0303 XY= 0.0376 XZ= -1.6275 YZ= -0.2385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0016 ZZZ= -0.0006 XYY= 0.0009 XXY= -0.0017 XXZ= 0.0006 XZZ= -0.0009 YZZ= 0.0021 YYZ= -0.0011 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1610 YYYY= -93.2272 ZZZZ= -87.8243 XXXY= -3.8988 XXXZ= -36.2305 YYYX= 1.7132 YYYZ= -0.1259 ZZZX= -1.0232 ZZZY= -1.3294 XXYY= -183.2101 XXZZ= -217.8979 YYZZ= -33.4084 XXYZ= 1.2357 YYXZ= -0.6192 ZZXY= 0.2030 N-N= 2.130923734694D+02 E-N=-9.643596013926D+02 KE= 2.312827141640D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RHF|3-21G|C6H10|YD1412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-6.8889831455,-1.5002152714,0.2791319691|H,-6.42679 74869,-2.344210319,0.7575970478|H,-7.9611409248,-1.462175142,0.3134278 596|C,-6.1792982339,-0.5670147784,-0.3189935314|H,-6.6784800056,0.2640 704972,-0.787913428|C,-4.6723042853,-0.5441825863,-0.3905531555|H,-4.2 679841454,-1.4647681279,0.0165458101|C,-4.087471476,0.6650489509,0.388 8789857|H,-4.4906335203,1.5857852576,-0.0190148083|C,-2.5803766539,0.6 867119641,0.3186991756|H,-2.0822997992,-0.1445351692,0.7885165468|C,-1 .8694370526,1.6190336853,-0.2792971102|H,-2.3305190833,2.4631159,-0.75 86885935|H,-0.7972870515,1.5800856571,-0.3126491483|H,-4.4094708402,0. 5929304329,1.4230651999|H,-4.3512074756,-0.471467721,-1.4249875592||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=2.691e-009|RMSF= 1.224e-005|Dipole=-0.0000277,0.0000423,-0.0000848|Quadrupole=0.7962871 ,0.4315178,-1.227805,-0.734432,-0.0835625,-2.1457191|PG=C01 [X(C6H10)] ||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:36:29 2015.