Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2288. 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 19-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd1412\Desktop\anti3\anti3.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.26318 -2.85729 -0.03982 H -6.30329 -2.60616 -0.03982 H -4.96264 -3.88421 -0.03982 C -4.32518 -1.87917 -0.03982 H -3.27333 -2.07545 -0.03982 C -4.91002 -0.45454 -0.03982 H -5.9707 -0.31364 -0.03982 C -4.0859 0.62127 -0.03982 H -3.0244 0.48667 -0.03982 C -4.67919 2.0424 -0.03982 H -5.7279 2.25481 -0.03982 C -3.7116 2.99126 -0.03982 H -2.67969 2.70831 -0.03982 H -3.98047 4.02692 -0.03982 H -5.11491 -0.69399 0.98272 H -3.78403 0.67988 -1.06468 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(6,15) 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(8,16) 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) 123.2302 estimate D2E/DX2 ! ! A5 A(1,4,6) 113.88 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.8898 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(4,6,15) 82.282 estimate D2E/DX2 ! ! A10 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A11 A(7,6,15) 80.7727 estimate D2E/DX2 ! ! A12 A(8,6,15) 107.1035 estimate D2E/DX2 ! ! A13 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A14 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A15 A(6,8,16) 102.418 estimate D2E/DX2 ! ! A16 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A17 A(9,8,16) 74.1579 estimate D2E/DX2 ! ! A18 A(10,8,16) 93.3333 estimate D2E/DX2 ! ! A19 A(8,10,11) 124.11 estimate D2E/DX2 ! ! A20 A(8,10,12) 111.78 estimate D2E/DX2 ! ! A21 A(11,10,12) 124.11 estimate D2E/DX2 ! ! A22 A(10,12,13) 120.2269 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.8865 estimate D2E/DX2 ! ! A24 A(13,12,14) 119.8865 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(1,4,6,15) 74.6612 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(5,4,6,15) -105.3388 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(4,6,8,16) 78.7426 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D16 D(7,6,8,16) -101.2574 estimate D2E/DX2 ! ! D17 D(15,6,8,9) 90.9547 estimate D2E/DX2 ! ! D18 D(15,6,8,10) -89.0453 estimate D2E/DX2 ! ! D19 D(15,6,8,16) 169.6973 estimate D2E/DX2 ! ! D20 D(6,8,10,11) 0.0 estimate D2E/DX2 ! ! D21 D(6,8,10,12) 180.0 estimate D2E/DX2 ! ! D22 D(9,8,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(9,8,10,12) 0.0 estimate D2E/DX2 ! ! D24 D(16,8,10,11) 106.3748 estimate D2E/DX2 ! ! D25 D(16,8,10,12) -73.6252 estimate D2E/DX2 ! ! D26 D(8,10,12,13) 0.0 estimate D2E/DX2 ! ! D27 D(8,10,12,14) 180.0 estimate D2E/DX2 ! ! D28 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D29 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= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.263179 -2.857289 -0.039817 2 1 0 -6.303293 -2.606165 -0.039817 3 1 0 -4.962636 -3.884213 -0.039817 4 6 0 -4.325176 -1.879170 -0.039817 5 1 0 -3.273334 -2.075455 -0.039817 6 6 0 -4.910020 -0.454544 -0.039817 7 1 0 -5.970702 -0.313638 -0.039817 8 6 0 -4.085896 0.621275 -0.039817 9 1 0 -3.024396 0.486673 -0.039817 10 6 0 -4.679194 2.042400 -0.039817 11 1 0 -5.727899 2.254812 -0.039817 12 6 0 -3.711600 2.991256 -0.039817 13 1 0 -2.679687 2.708313 -0.039817 14 1 0 -3.980469 4.026924 -0.039817 15 1 0 -5.114914 -0.693994 0.982721 16 1 0 -3.784030 0.679881 -1.064679 --------------------------------------------------------------------- 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 2.137931 3.076086 2.474944 1.070000 0.000000 6 C 2.428560 2.563333 3.430072 1.540000 2.303496 7 H 2.640217 2.316526 3.710149 2.271265 3.221768 8 C 3.672383 3.915765 4.589999 2.511867 2.816488 9 H 4.024205 4.507417 4.781361 2.699859 2.574192 10 C 4.934368 4.924109 5.933387 3.937517 4.351226 11 H 5.133181 4.894913 6.186539 4.365483 4.977560 12 C 6.050857 6.168305 6.988359 4.908923 5.085630 13 H 6.135988 6.432277 6.976622 4.873667 4.820461 14 H 7.002695 7.028042 7.971872 5.916145 6.143213 15 H 2.397376 2.472696 3.353546 1.753257 2.519015 16 H 3.968601 4.265574 4.823941 2.809257 2.983794 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 2.830113 2.579901 2.316165 3.230363 1.070000 12 C 3.648253 4.003232 2.399356 2.597150 1.355200 13 H 3.870149 4.467993 2.516575 2.248223 2.107479 14 H 4.576858 4.775093 3.407281 3.667078 2.103938 15 H 1.070000 1.386588 1.958160 2.609563 2.953521 16 H 1.898715 2.611313 1.070000 1.290238 1.925648 11 12 13 14 15 11 H 0.000000 12 C 2.146581 0.000000 13 H 3.081762 1.070000 0.000000 14 H 2.488753 1.070000 1.852234 0.000000 15 H 3.180690 4.073811 4.307157 4.961816 0.000000 16 H 2.703586 2.529435 2.526747 3.505942 2.801897 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 -3.022538 0.209673 -0.037228 2 1 0 -2.969299 1.275992 -0.108151 3 1 0 -3.975595 -0.276073 -0.012066 4 6 0 -1.887025 -0.527757 0.020839 5 1 0 -1.884202 -1.595366 0.092279 6 6 0 -0.596110 0.310699 -0.025320 7 1 0 -0.654988 1.376665 -0.097082 8 6 0 0.614210 -0.296917 0.024638 9 1 0 0.679434 -1.362512 0.096424 10 6 0 1.900113 0.549175 -0.022069 11 1 0 1.913719 1.616709 -0.093379 12 6 0 3.012380 -0.222710 0.038123 13 1 0 2.926353 -1.286911 0.108653 14 1 0 3.979921 0.233615 0.015040 15 1 0 -0.877337 0.535229 0.982350 16 1 0 0.735815 -0.650320 -0.977968 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8362235 1.3500857 1.2771413 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 214.9476342355 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= 6.37D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722230. 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) = -231.516003334 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.9998 ********************************************************************** 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 -- -11.19446 -11.19025 -11.15720 -11.15643 -11.15423 Alpha occ. eigenvalues -- -11.15078 -1.13672 -1.05691 -0.98948 -0.87696 Alpha occ. eigenvalues -- -0.79267 -0.76304 -0.66660 -0.63698 -0.60590 Alpha occ. eigenvalues -- -0.56909 -0.56661 -0.55388 -0.52248 -0.47815 Alpha occ. eigenvalues -- -0.44163 -0.34481 -0.30154 Alpha virt. eigenvalues -- 0.17468 0.19163 0.26065 0.29319 0.29453 Alpha virt. eigenvalues -- 0.30902 0.31556 0.32095 0.33018 0.36244 Alpha virt. eigenvalues -- 0.38091 0.39220 0.48967 0.52530 0.56382 Alpha virt. eigenvalues -- 0.57504 0.60202 0.86196 0.86989 0.91273 Alpha virt. eigenvalues -- 0.93717 0.99933 1.01432 1.02592 1.04107 Alpha virt. eigenvalues -- 1.09270 1.10016 1.11069 1.11365 1.23221 Alpha virt. eigenvalues -- 1.24961 1.27743 1.31215 1.32648 1.34183 Alpha virt. eigenvalues -- 1.37809 1.38444 1.42308 1.43452 1.45491 Alpha virt. eigenvalues -- 1.53947 1.59326 1.64883 1.70050 1.70181 Alpha virt. eigenvalues -- 1.78179 1.82297 2.06545 2.07572 2.23291 Alpha virt. eigenvalues -- 2.62746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254672 0.407574 0.396572 0.534139 -0.028256 -0.126659 2 H 0.407574 0.464682 -0.018811 -0.058755 0.001578 -0.002107 3 H 0.396572 -0.018811 0.466855 -0.051285 -0.001347 0.003076 4 C 0.534139 -0.058755 -0.051285 5.327365 0.397534 0.270129 5 H -0.028256 0.001578 -0.001347 0.397534 0.411926 -0.026789 6 C -0.126659 -0.002107 0.003076 0.270129 -0.026789 5.715312 7 H 0.001705 0.001832 0.000077 -0.006775 0.000538 0.399251 8 C 0.005207 0.000199 -0.000074 -0.067254 0.001010 0.118090 9 H 0.000135 0.000006 0.000001 0.006791 0.000895 -0.028899 10 C -0.000071 -0.000006 0.000000 0.003555 -0.000017 -0.067273 11 H 0.000000 0.000000 0.000000 -0.000015 0.000001 0.001306 12 C 0.000001 0.000000 0.000000 -0.000081 0.000000 0.005250 13 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000261 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 15 H -0.017142 0.001047 -0.000271 -0.122388 0.002211 0.371098 16 H 0.000057 0.000004 -0.000004 -0.008552 0.000546 -0.101983 7 8 9 10 11 12 1 C 0.001705 0.005207 0.000135 -0.000071 0.000000 0.000001 2 H 0.001832 0.000199 0.000006 -0.000006 0.000000 0.000000 3 H 0.000077 -0.000074 0.000001 0.000000 0.000000 0.000000 4 C -0.006775 -0.067254 0.006791 0.003555 -0.000015 -0.000081 5 H 0.000538 0.001010 0.000895 -0.000017 0.000001 0.000000 6 C 0.399251 0.118090 -0.028899 -0.067273 0.001306 0.005250 7 H 0.456745 -0.029327 0.002715 0.004045 0.001100 0.000142 8 C -0.029327 5.678563 0.399602 0.290393 -0.026293 -0.130562 9 H 0.002715 0.399602 0.482604 -0.006928 0.000564 0.000536 10 C 0.004045 0.290393 -0.006928 5.256380 0.398941 0.537360 11 H 0.001100 -0.026293 0.000564 0.398941 0.411609 -0.027806 12 C 0.000142 -0.130562 0.000536 0.537360 -0.027806 5.245779 13 H 0.000007 -0.003302 0.002180 -0.058036 0.001521 0.407849 14 H 0.000001 0.003434 0.000097 -0.051199 -0.001283 0.394958 15 H -0.082801 -0.088333 -0.008480 -0.004752 0.000178 0.000034 16 H -0.007118 0.370681 -0.104960 -0.091467 0.001158 -0.011275 13 14 15 16 1 C 0.000000 0.000000 -0.017142 0.000057 2 H 0.000000 0.000000 0.001047 0.000004 3 H 0.000000 0.000000 -0.000271 -0.000004 4 C -0.000008 0.000001 -0.122388 -0.008552 5 H 0.000000 0.000000 0.002211 0.000546 6 C 0.000261 -0.000078 0.371098 -0.101983 7 H 0.000007 0.000001 -0.082801 -0.007118 8 C -0.003302 0.003434 -0.088333 0.370681 9 H 0.002180 0.000097 -0.008480 -0.104960 10 C -0.058036 -0.051199 -0.004752 -0.091467 11 H 0.001521 -0.001283 0.000178 0.001158 12 C 0.407849 0.394958 0.000034 -0.011275 13 H 0.464777 -0.019271 0.000000 0.000588 14 H -0.019271 0.468706 -0.000002 -0.000203 15 H 0.000000 -0.000002 0.662421 0.014095 16 H 0.000588 -0.000203 0.014095 0.680480 Mulliken charges: 1 1 C -0.427934 2 H 0.202757 3 H 0.205208 4 C -0.224401 5 H 0.240169 6 C -0.529985 7 H 0.257862 8 C -0.522035 9 H 0.253140 10 C -0.210926 11 H 0.239019 12 C -0.422186 13 H 0.203434 14 H 0.204841 15 H 0.273084 16 H 0.257954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019969 4 C 0.015768 6 C 0.000961 8 C -0.010941 10 C 0.028093 12 C -0.013912 Electronic spatial extent (au): = 928.8808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0667 Y= -0.1070 Z= 0.0190 Tot= 0.1275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9988 YY= -33.8405 ZZ= -44.2435 XY= 0.4491 XZ= -1.3452 YZ= 0.5419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3045 YY= 5.8537 ZZ= -4.5492 XY= 0.4491 XZ= -1.3452 YZ= 0.5419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5005 YYY= -0.0390 ZZZ= 0.1034 XYY= 0.2397 XXY= -0.0184 XXZ= 0.2964 XZZ= -0.0726 YZZ= -0.0888 YYZ= -0.2479 XYZ= 0.0578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.7439 YYYY= -100.3910 ZZZZ= -55.9128 XXXY= 11.2222 XXXZ= -1.4192 YYYX= 1.2491 YYYZ= 0.1355 ZZZX= -2.0526 ZZZY= 0.7597 XXYY= -189.6107 XXZZ= -228.3368 YYZZ= -30.5191 XXYZ= -2.3498 YYXZ= -1.4167 ZZXY= -0.5641 N-N= 2.149476342355D+02 E-N=-9.678845027780D+02 KE= 2.315708204905D+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 0.052190941 0.013669335 -0.001388217 2 1 -0.002305816 -0.004173455 -0.003346151 3 1 -0.005225401 -0.003780382 0.004130680 4 6 -0.069979612 -0.030373748 -0.052364937 5 1 0.001216412 0.004707334 0.000878861 6 6 -0.050592523 -0.121982213 0.122305151 7 1 -0.014844839 0.001058186 -0.061239625 8 6 0.048477281 0.104325710 -0.116034220 9 1 0.019102551 -0.000245755 0.073461318 10 6 0.082752762 0.019162371 0.035029949 11 1 -0.000397474 -0.005160231 -0.000263148 12 6 -0.055525502 -0.009591508 0.000907760 13 1 0.002003800 0.004577954 0.003010786 14 1 0.005848905 0.004270370 -0.003410033 15 1 0.006720344 0.020284502 0.050977635 16 1 -0.019441829 0.003251529 -0.052655809 ------------------------------------------------------------------- Cartesian Forces: Max 0.122305151 RMS 0.045272360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146094932 RMS 0.026361457 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01215 0.01219 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02931 Eigenvalues --- 0.02945 0.06820 0.06843 0.10544 0.11042 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21623 0.21764 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=-1.28159524D-01 EMin= 2.36824151D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.09045362 RMS(Int)= 0.00291012 Iteration 2 RMS(Cart)= 0.00439562 RMS(Int)= 0.00106524 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00106523 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00126 0.00000 0.00166 0.00166 2.02367 R2 2.02201 0.00216 0.00000 0.00284 0.00284 2.02485 R3 2.56096 -0.03504 0.00000 -0.03454 -0.03454 2.52641 R4 2.02201 0.00033 0.00000 0.00044 0.00044 2.02244 R5 2.91018 0.00930 0.00000 0.01481 0.01481 2.92499 R6 2.02201 0.01485 0.00000 0.01953 0.01953 2.04154 R7 2.56096 0.14609 0.00000 0.14404 0.14404 2.70500 R8 2.02201 0.04289 0.00000 0.05640 0.05640 2.07840 R9 2.02201 0.01898 0.00000 0.02496 0.02496 2.04697 R10 2.91018 -0.00113 0.00000 -0.00179 -0.00179 2.90839 R11 2.02201 0.04513 0.00000 0.05934 0.05934 2.08135 R12 2.02201 -0.00063 0.00000 -0.00083 -0.00083 2.02117 R13 2.56096 -0.03456 0.00000 -0.03407 -0.03407 2.52688 R14 2.02201 0.00072 0.00000 0.00095 0.00095 2.02296 R15 2.02201 0.00266 0.00000 0.00350 0.00350 2.02551 A1 2.09241 -0.00719 0.00000 -0.01643 -0.01643 2.07598 A2 2.09836 0.00210 0.00000 0.00480 0.00480 2.10316 A3 2.09241 0.00509 0.00000 0.01163 0.01163 2.10404 A4 2.15077 -0.01987 0.00000 -0.03563 -0.03564 2.11513 A5 1.98758 0.04955 0.00000 0.09366 0.09365 2.08124 A6 2.14483 -0.02968 0.00000 -0.05803 -0.05804 2.08679 A7 2.09241 -0.00572 0.00000 -0.01737 -0.02056 2.07186 A8 2.09836 0.00541 0.00000 0.01459 0.01167 2.11002 A9 1.43609 0.02903 0.00000 0.09440 0.09572 1.53181 A10 2.09241 0.00031 0.00000 0.00278 -0.00036 2.09205 A11 1.40975 0.01678 0.00000 0.06380 0.06600 1.47575 A12 1.86931 -0.01856 0.00000 -0.04095 -0.04208 1.82722 A13 2.09836 -0.00202 0.00000 -0.00117 -0.00421 2.09414 A14 2.09241 0.01086 0.00000 0.02116 0.01824 2.11065 A15 1.78753 -0.00391 0.00000 -0.00103 -0.00129 1.78625 A16 2.09241 -0.00884 0.00000 -0.02000 -0.02290 2.06951 A17 1.29430 0.02631 0.00000 0.09492 0.09560 1.38990 A18 1.62897 0.00440 0.00000 0.02353 0.02408 1.65305 A19 2.16613 -0.03376 0.00000 -0.06585 -0.06586 2.10027 A20 1.95093 0.05713 0.00000 0.10799 0.10798 2.05891 A21 2.16613 -0.02337 0.00000 -0.04213 -0.04214 2.12399 A22 2.09836 0.00213 0.00000 0.00486 0.00486 2.10321 A23 2.09241 0.00575 0.00000 0.01312 0.01312 2.10553 A24 2.09241 -0.00787 0.00000 -0.01798 -0.01798 2.07444 D1 3.14159 0.00206 0.00000 0.00837 0.00834 -3.13325 D2 0.00000 0.00378 0.00000 0.01645 0.01648 0.01648 D3 0.00000 0.00276 0.00000 0.01134 0.01130 0.01130 D4 3.14159 0.00448 0.00000 0.01942 0.01945 -3.12215 D5 0.00000 -0.02468 0.00000 -0.09382 -0.09223 -0.09223 D6 3.14159 0.01047 0.00000 0.05354 0.05369 -3.08790 D7 1.30308 0.01539 0.00000 0.04714 0.04547 1.34855 D8 3.14159 -0.02296 0.00000 -0.08577 -0.08422 3.05737 D9 0.00000 0.01219 0.00000 0.06159 0.06170 0.06170 D10 -1.83851 0.01711 0.00000 0.05519 0.05347 -1.78504 D11 0.00000 -0.04092 0.00000 -0.16371 -0.16391 -0.16391 D12 3.14159 -0.00620 0.00000 -0.01926 -0.01912 3.12247 D13 1.37432 -0.01270 0.00000 -0.05407 -0.05389 1.32043 D14 3.14159 -0.00577 0.00000 -0.01635 -0.01632 3.12528 D15 0.00000 0.02895 0.00000 0.12810 0.12847 0.12847 D16 -1.76727 0.02245 0.00000 0.09329 0.09371 -1.67357 D17 1.58746 -0.01527 0.00000 -0.06986 -0.07042 1.51704 D18 -1.55413 0.01945 0.00000 0.07459 0.07438 -1.47976 D19 2.96178 0.01295 0.00000 0.03978 0.03961 3.00138 D20 0.00000 -0.01331 0.00000 -0.06175 -0.06141 -0.06141 D21 3.14159 -0.01198 0.00000 -0.05552 -0.05522 3.08638 D22 3.14159 0.02129 0.00000 0.08221 0.08138 -3.06022 D23 0.00000 0.02262 0.00000 0.08844 0.08757 0.08757 D24 1.85659 -0.01271 0.00000 -0.04361 -0.04306 1.81353 D25 -1.28500 -0.01138 0.00000 -0.03737 -0.03686 -1.32187 D26 0.00000 -0.00329 0.00000 -0.01428 -0.01431 -0.01431 D27 3.14159 -0.00365 0.00000 -0.01581 -0.01584 3.12576 D28 3.14159 -0.00197 0.00000 -0.00805 -0.00803 3.13357 D29 0.00000 -0.00232 0.00000 -0.00958 -0.00955 -0.00955 Item Value Threshold Converged? Maximum Force 0.146095 0.000450 NO RMS Force 0.026361 0.000300 NO Maximum Displacement 0.309182 0.001800 NO RMS Displacement 0.088264 0.001200 NO Predicted change in Energy=-6.998326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.275035 -2.947848 -0.050511 2 1 0 -6.329869 -2.763634 -0.037444 3 1 0 -4.925613 -3.960695 -0.063396 4 6 0 -4.408329 -1.929926 -0.047376 5 1 0 -3.352105 -2.101281 -0.067943 6 6 0 -4.945918 -0.479143 -0.002358 7 1 0 -6.012660 -0.318921 -0.061656 8 6 0 -4.052855 0.637848 -0.063544 9 1 0 -2.983676 0.480856 0.010952 10 6 0 -4.588142 2.080680 -0.044035 11 1 0 -5.641504 2.266080 -0.040832 12 6 0 -3.698989 3.079380 -0.038740 13 1 0 -2.648789 2.871924 -0.034687 14 1 0 -4.024550 4.100594 -0.039883 15 1 0 -5.133619 -0.627743 1.071115 16 1 0 -3.774772 0.658895 -1.129054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070878 0.000000 3 H 1.071503 1.845416 0.000000 4 C 1.336920 2.094632 2.095677 0.000000 5 H 2.101104 3.050692 2.435850 1.070231 0.000000 6 C 2.491013 2.671227 3.482146 1.547837 2.275054 7 H 2.730472 2.465326 3.800552 2.273636 3.202406 8 C 3.788286 4.093355 4.680630 2.592313 2.827348 9 H 4.124332 4.661123 4.848094 2.800876 2.609482 10 C 5.075231 5.147916 6.050824 4.014636 4.360867 11 H 5.226800 5.076601 6.267833 4.373468 4.931118 12 C 6.229891 6.407991 7.146179 5.059287 5.192344 13 H 6.384918 6.731261 7.202044 5.114089 5.022801 14 H 7.158517 7.241004 8.111526 6.042724 6.238287 15 H 2.580878 2.687368 3.526889 1.863531 2.577316 16 H 4.052486 4.408383 4.878593 2.876354 2.987169 6 7 8 9 10 6 C 0.000000 7 H 1.080337 0.000000 8 C 1.431423 2.180882 0.000000 9 H 2.184529 3.133633 1.083208 0.000000 10 C 2.585040 2.790636 1.539051 2.266445 0.000000 11 H 2.832237 2.611593 2.274964 3.202149 1.069558 12 C 3.770841 4.111210 2.467168 2.695639 1.337170 13 H 4.062942 4.636578 2.638813 2.414838 2.094576 14 H 4.671650 4.846150 3.462943 3.766764 2.097071 15 H 1.099844 1.466716 2.014255 2.641059 2.979373 16 H 1.983975 2.665259 1.101401 1.398980 1.964768 11 12 13 14 15 11 H 0.000000 12 C 2.105903 0.000000 13 H 3.053430 1.070502 0.000000 14 H 2.445401 1.071853 1.844553 0.000000 15 H 3.141430 4.127070 4.432252 4.982121 0.000000 16 H 2.692946 2.655801 2.713481 3.618560 2.888364 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 -3.113195 0.174680 -0.044600 2 1 0 -3.138759 1.242494 -0.121416 3 1 0 -4.038123 -0.365619 -0.018076 4 6 0 -1.945566 -0.473205 0.020536 5 1 0 -1.907072 -1.540495 0.089864 6 6 0 -0.628132 0.339170 0.005917 7 1 0 -0.679088 1.407874 -0.143758 8 6 0 0.642216 -0.320513 0.008159 9 1 0 0.696718 -1.389694 0.173149 10 6 0 1.952466 0.485924 -0.031607 11 1 0 1.928415 1.551705 -0.118140 12 6 0 3.105616 -0.187469 0.037749 13 1 0 3.107372 -1.253859 0.131471 14 1 0 4.043504 0.329973 -0.000850 15 1 0 -0.817442 0.583489 1.061440 16 1 0 0.724046 -0.677390 -1.030604 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8550190 1.2716717 1.2121882 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 211.4154599231 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= 8.20D-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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006063 -0.000669 -0.001494 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721906. 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) = -231.582947224 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0014 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 0.028112887 0.014498632 -0.000861254 2 1 -0.002427457 -0.003511183 -0.002419209 3 1 -0.003283345 -0.001937202 0.002989725 4 6 -0.039717619 -0.007365183 -0.041750132 5 1 0.002776669 0.003893814 0.001336520 6 6 -0.028417048 -0.067094810 0.127050786 7 1 -0.002611925 0.000985201 -0.051640674 8 6 0.035144839 0.050593123 -0.124049504 9 1 0.002330170 -0.000036714 0.060363213 10 6 0.045575153 0.004828990 0.031679527 11 1 -0.002695076 -0.003915304 -0.000928159 12 6 -0.030638005 -0.011520567 0.000704788 13 1 0.002542572 0.003411616 0.002187261 14 1 0.003523445 0.001820051 -0.002538189 15 1 0.009380892 0.015426955 0.021604923 16 1 -0.019596151 -0.000077420 -0.023729623 ------------------------------------------------------------------- Cartesian Forces: Max 0.127050786 RMS 0.034577976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060180064 RMS 0.014258392 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.69D-02 DEPred=-7.00D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 5.0454D-01 1.3760D+00 Trust test= 9.57D-01 RLast= 4.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15595531 RMS(Int)= 0.01945790 Iteration 2 RMS(Cart)= 0.01897805 RMS(Int)= 0.00594631 Iteration 3 RMS(Cart)= 0.00036605 RMS(Int)= 0.00594151 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00594151 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00594151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02367 0.00176 0.00332 0.00000 0.00332 2.02698 R2 2.02485 0.00072 0.00568 0.00000 0.00568 2.03053 R3 2.52641 -0.02141 -0.06909 0.00000 -0.06909 2.45733 R4 2.02244 0.00209 0.00087 0.00000 0.00087 2.02332 R5 2.92499 -0.00909 0.02962 0.00000 0.02962 2.95461 R6 2.04154 0.00556 0.03907 0.00000 0.03907 2.08061 R7 2.70500 0.06018 0.28808 0.00000 0.28808 2.99308 R8 2.07840 0.01740 0.11280 0.00000 0.11280 2.19120 R9 2.04697 0.00646 0.04992 0.00000 0.04992 2.09689 R10 2.90839 -0.01101 -0.00359 0.00000 -0.00359 2.90480 R11 2.08135 0.01801 0.11868 0.00000 0.11868 2.20003 R12 2.02117 0.00197 -0.00167 0.00000 -0.00167 2.01950 R13 2.52688 -0.02103 -0.06814 0.00000 -0.06814 2.45874 R14 2.02296 0.00184 0.00190 0.00000 0.00190 2.02485 R15 2.02551 0.00067 0.00701 0.00000 0.00701 2.03251 A1 2.07598 -0.00516 -0.03286 0.00000 -0.03287 2.04311 A2 2.10316 0.00273 0.00960 0.00000 0.00959 2.11275 A3 2.10404 0.00243 0.02326 0.00000 0.02325 2.12729 A4 2.11513 -0.00660 -0.07128 0.00000 -0.07133 2.04380 A5 2.08124 0.02195 0.18731 0.00000 0.18726 2.26850 A6 2.08679 -0.01536 -0.11608 0.00000 -0.11612 1.97067 A7 2.07186 -0.00033 -0.04111 0.00000 -0.05682 2.01504 A8 2.11002 -0.00300 0.02334 0.00000 0.00517 2.11519 A9 1.53181 0.02129 0.19143 0.00000 0.19764 1.72944 A10 2.09205 -0.00045 -0.00072 0.00000 -0.02055 2.07150 A11 1.47575 0.01471 0.13200 0.00000 0.14205 1.61780 A12 1.82722 -0.00997 -0.08417 0.00000 -0.08854 1.73869 A13 2.09414 -0.00271 -0.00842 0.00000 -0.02686 2.06728 A14 2.11065 0.00032 0.03648 0.00000 0.01992 2.13058 A15 1.78625 -0.00224 -0.00257 0.00000 -0.00344 1.78281 A16 2.06951 -0.00128 -0.04580 0.00000 -0.06192 2.00760 A17 1.38990 0.02121 0.19120 0.00000 0.19572 1.58562 A18 1.65305 0.00669 0.04816 0.00000 0.05102 1.70407 A19 2.10027 -0.01775 -0.13172 0.00000 -0.13174 1.96853 A20 2.05891 0.02671 0.21596 0.00000 0.21593 2.27484 A21 2.12399 -0.00897 -0.08428 0.00000 -0.08431 2.03968 A22 2.10321 0.00255 0.00971 0.00000 0.00971 2.11292 A23 2.10553 0.00267 0.02624 0.00000 0.02624 2.13177 A24 2.07444 -0.00522 -0.03595 0.00000 -0.03596 2.03848 D1 -3.13325 0.00132 0.01668 0.00000 0.01656 -3.11669 D2 0.01648 0.00288 0.03297 0.00000 0.03309 0.04957 D3 0.01130 0.00181 0.02261 0.00000 0.02248 0.03379 D4 -3.12215 0.00337 0.03889 0.00000 0.03902 -3.08313 D5 -0.09223 -0.01918 -0.18446 0.00000 -0.17585 -0.26808 D6 -3.08790 0.01051 0.10738 0.00000 0.10658 -2.98132 D7 1.34855 0.00958 0.09093 0.00000 0.08339 1.43194 D8 3.05737 -0.01769 -0.16844 0.00000 -0.16001 2.89736 D9 0.06170 0.01201 0.12340 0.00000 0.12242 0.18412 D10 -1.78504 0.01107 0.10695 0.00000 0.09923 -1.68581 D11 -0.16391 -0.03361 -0.32782 0.00000 -0.32659 -0.49050 D12 3.12247 -0.00377 -0.03824 0.00000 -0.03736 3.08511 D13 1.32043 -0.01057 -0.10778 0.00000 -0.10587 1.21456 D14 3.12528 -0.00358 -0.03263 0.00000 -0.03242 3.09285 D15 0.12847 0.02626 0.25695 0.00000 0.25680 0.38528 D16 -1.67357 0.01946 0.18741 0.00000 0.18830 -1.48527 D17 1.51704 -0.01510 -0.14083 0.00000 -0.14260 1.37445 D18 -1.47976 0.01474 0.14875 0.00000 0.14663 -1.33313 D19 3.00138 0.00794 0.07921 0.00000 0.07812 3.07950 D20 -0.06141 -0.01194 -0.12283 0.00000 -0.12017 -0.18158 D21 3.08638 -0.01083 -0.11043 0.00000 -0.10792 2.97846 D22 -3.06022 0.01761 0.16275 0.00000 0.15737 -2.90285 D23 0.08757 0.01872 0.17515 0.00000 0.16962 0.25719 D24 1.81353 -0.01016 -0.08612 0.00000 -0.08318 1.73035 D25 -1.32187 -0.00904 -0.07373 0.00000 -0.07093 -1.39279 D26 -0.01431 -0.00248 -0.02862 0.00000 -0.02873 -0.04304 D27 3.12576 -0.00281 -0.03167 0.00000 -0.03177 3.09398 D28 3.13357 -0.00132 -0.01605 0.00000 -0.01595 3.11762 D29 -0.00955 -0.00165 -0.01910 0.00000 -0.01900 -0.02855 Item Value Threshold Converged? Maximum Force 0.060180 0.000450 NO RMS Force 0.014258 0.000300 NO Maximum Displacement 0.565817 0.001800 NO RMS Displacement 0.163830 0.001200 NO Predicted change in Energy=-3.453748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.297579 -3.097029 -0.078823 2 1 0 -6.368776 -3.050068 -0.049217 3 1 0 -4.852183 -4.073774 -0.125336 4 6 0 -4.577672 -2.014528 -0.049461 5 1 0 -3.515124 -2.133709 -0.105798 6 6 0 -5.016124 -0.520001 0.087339 7 1 0 -6.084363 -0.322020 -0.091248 8 6 0 -3.979867 0.660661 -0.114776 9 1 0 -2.910460 0.469866 0.111571 10 6 0 -4.403363 2.137202 -0.057176 11 1 0 -5.464520 2.263410 -0.048058 12 6 0 -3.682283 3.220042 -0.037462 13 1 0 -2.611983 3.171342 -0.022909 14 1 0 -4.123052 4.201139 -0.039086 15 1 0 -5.143407 -0.471101 1.238827 16 1 0 -3.765672 0.605634 -1.257782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072634 0.000000 3 H 1.074510 1.831345 0.000000 4 C 1.300361 2.068912 2.078848 0.000000 5 H 2.026292 2.997706 2.356260 1.070694 0.000000 6 C 2.597673 2.872204 3.563904 1.563511 2.212319 7 H 2.884416 2.743155 3.949061 2.266373 3.143789 8 C 3.982197 4.413694 4.814138 2.741947 2.832767 9 H 4.296200 4.937179 4.946825 2.996288 2.681692 10 C 5.310110 5.547133 6.227545 4.155395 4.362569 11 H 5.363126 5.389872 6.367168 4.368896 4.810211 12 C 6.520451 6.821412 7.387566 5.310611 5.356795 13 H 6.819680 7.267745 7.584240 5.545979 5.382016 14 H 7.392182 7.591006 8.307421 6.232279 6.364300 15 H 2.942018 3.132357 3.863290 2.088519 2.687673 16 H 4.176889 4.647680 4.935565 2.997438 2.982254 6 7 8 9 10 6 C 0.000000 7 H 1.101010 0.000000 8 C 1.583869 2.322740 0.000000 9 H 2.326853 3.277480 1.109624 0.000000 10 C 2.730767 2.979043 1.537153 2.244380 0.000000 11 H 2.822546 2.659045 2.185738 3.124980 1.068675 12 C 3.972735 4.280080 2.577783 2.860313 1.301109 13 H 4.406593 4.926020 2.860606 2.721239 2.068734 14 H 4.806529 4.930358 3.544180 3.926254 2.082963 15 H 1.159533 1.636069 2.113516 2.672485 3.005085 16 H 2.154074 2.756387 1.164204 1.620169 2.047878 11 12 13 14 15 11 H 0.000000 12 C 2.022776 0.000000 13 H 2.993650 1.071507 0.000000 14 H 2.356779 1.075560 1.828681 0.000000 15 H 3.039200 4.169932 4.611667 4.950152 0.000000 16 H 2.664158 2.886393 3.072258 3.813213 3.048043 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 -3.260871 0.106795 -0.066174 2 1 0 -3.443409 1.158517 -0.171559 3 1 0 -4.120040 -0.537718 -0.034515 4 6 0 -2.049954 -0.357658 0.028176 5 1 0 -1.939701 -1.419694 0.107608 6 6 0 -0.683821 0.401314 0.075164 7 1 0 -0.717262 1.455783 -0.239796 8 6 0 0.691441 -0.378232 -0.022845 9 1 0 0.731940 -1.426255 0.339471 10 6 0 2.043538 0.352395 -0.052141 11 1 0 1.940655 1.408586 -0.178397 12 6 0 3.255078 -0.114346 0.032776 13 1 0 3.435531 -1.159970 0.181891 14 1 0 4.119698 0.520502 -0.046153 15 1 0 -0.668252 0.680999 1.200353 16 1 0 0.688371 -0.742360 -1.128636 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2840627 1.1552302 1.1137897 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 205.8874848918 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= 8.68D-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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.017230 -0.001415 -0.002383 Ang= 2.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721548. 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) = -231.630857569 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0033 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 -0.022153645 -0.006378832 0.000310073 2 1 -0.002624371 -0.003367277 -0.000470792 3 1 -0.000421968 0.002078761 0.000381984 4 6 0.025936700 0.043790554 -0.019786835 5 1 0.006274650 0.002312652 0.001976297 6 6 -0.013663687 0.000829068 0.113350710 7 1 0.016842729 0.001974413 -0.029432498 8 6 0.032679170 -0.008664638 -0.117978935 9 1 -0.022738684 -0.001379783 0.029703333 10 6 -0.030627401 -0.031690996 0.024082687 11 1 -0.008092288 -0.001202286 -0.002201231 12 6 0.021097364 0.007201029 0.000796335 13 1 0.003683816 0.003056623 0.000724929 14 1 0.000211825 -0.003158170 -0.000898322 15 1 0.007266964 -0.004677938 -0.025212820 16 1 -0.013671173 -0.000723180 0.024655088 ------------------------------------------------------------------- Cartesian Forces: Max 0.117978935 RMS 0.028456713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033428773 RMS 0.012362807 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01254 0.01256 0.02681 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03253 Eigenvalues --- 0.03320 0.06502 0.06598 0.11197 0.11411 Eigenvalues --- 0.15131 0.15311 0.15816 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16052 0.20753 0.21818 Eigenvalues --- 0.22000 0.23524 0.28494 0.29175 0.36589 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38326 0.43357 Eigenvalues --- 0.53930 0.55428 RFO step: Lambda=-5.04779710D-02 EMin= 2.36729998D-03 Quartic linear search produced a step of 0.00377. Iteration 1 RMS(Cart)= 0.08564916 RMS(Int)= 0.00826969 Iteration 2 RMS(Cart)= 0.00782237 RMS(Int)= 0.00391518 Iteration 3 RMS(Cart)= 0.00006825 RMS(Int)= 0.00391469 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00391469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02698 0.00246 0.00001 0.00511 0.00512 2.03211 R2 2.03053 -0.00208 0.00002 -0.00443 -0.00441 2.02612 R3 2.45733 0.02033 -0.00026 0.03085 0.03059 2.48791 R4 2.02332 0.00587 0.00000 0.01218 0.01218 2.03550 R5 2.95461 -0.03323 0.00011 -0.08933 -0.08922 2.86539 R6 2.08061 -0.01121 0.00015 -0.02419 -0.02404 2.05657 R7 2.99308 -0.03343 0.00109 -0.06383 -0.06274 2.93034 R8 2.19120 -0.02603 0.00042 -0.05689 -0.05647 2.13473 R9 2.09689 -0.01562 0.00019 -0.03367 -0.03349 2.06340 R10 2.90480 -0.02015 -0.00001 -0.05446 -0.05448 2.85032 R11 2.20003 -0.02669 0.00045 -0.05859 -0.05814 2.14189 R12 2.01950 0.00787 -0.00001 0.01635 0.01635 2.03585 R13 2.45874 0.01977 -0.00026 0.03005 0.02980 2.48854 R14 2.02485 0.00355 0.00001 0.00743 0.00744 2.03229 R15 2.03251 -0.00297 0.00003 -0.00633 -0.00631 2.02621 A1 2.04311 -0.00204 -0.00012 -0.00891 -0.00903 2.03408 A2 2.11275 0.00505 0.00004 0.02107 0.02110 2.13385 A3 2.12729 -0.00301 0.00009 -0.01215 -0.01207 2.11523 A4 2.04380 0.01314 -0.00027 0.04705 0.04676 2.09055 A5 2.26850 -0.01991 0.00071 -0.06675 -0.06607 2.20243 A6 1.97067 0.00675 -0.00044 0.01946 0.01900 1.98967 A7 2.01504 0.01265 -0.00021 0.02534 0.01031 2.02534 A8 2.11519 -0.01857 0.00002 -0.07338 -0.08209 2.03311 A9 1.72944 0.00475 0.00074 0.05952 0.06305 1.79249 A10 2.07150 -0.00292 -0.00008 -0.04898 -0.05831 2.01319 A11 1.61780 0.00718 0.00054 0.09255 0.09364 1.71144 A12 1.73869 0.01006 -0.00033 0.07962 0.08407 1.82275 A13 2.06728 -0.00330 -0.00010 -0.04898 -0.05834 2.00894 A14 2.13058 -0.01942 0.00008 -0.07660 -0.08532 2.04526 A15 1.78281 0.00381 -0.00001 0.04619 0.05130 1.83410 A16 2.00760 0.01400 -0.00023 0.03036 0.01483 2.02243 A17 1.58562 0.00958 0.00074 0.11304 0.11344 1.69907 A18 1.70407 0.00995 0.00019 0.07853 0.08085 1.78492 A19 1.96853 0.00786 -0.00050 0.02384 0.02332 1.99185 A20 2.27484 -0.02026 0.00081 -0.06789 -0.06711 2.20774 A21 2.03968 0.01238 -0.00032 0.04385 0.04350 2.08318 A22 2.11292 0.00511 0.00004 0.02117 0.02120 2.13413 A23 2.13177 -0.00369 0.00010 -0.01493 -0.01483 2.11694 A24 2.03848 -0.00142 -0.00014 -0.00625 -0.00638 2.03210 D1 -3.11669 -0.00002 0.00006 0.00101 0.00100 -3.11569 D2 0.04957 0.00071 0.00012 0.01365 0.01385 0.06342 D3 0.03379 -0.00012 0.00008 0.00078 0.00079 0.03458 D4 -3.08313 0.00061 0.00015 0.01342 0.01364 -3.06949 D5 -0.26808 -0.01115 -0.00066 -0.11725 -0.11940 -0.38747 D6 -2.98132 0.01112 0.00040 0.13468 0.13492 -2.84640 D7 1.43194 0.00216 0.00031 0.02277 0.02488 1.45681 D8 2.89736 -0.01054 -0.00060 -0.10541 -0.10760 2.78977 D9 0.18412 0.01172 0.00046 0.14652 0.14672 0.33084 D10 -1.68581 0.00277 0.00037 0.03461 0.03668 -1.64913 D11 -0.49050 -0.01912 -0.00123 -0.24352 -0.23714 -0.72764 D12 3.08511 0.00045 -0.00014 0.00116 0.00107 3.08618 D13 1.21456 -0.00663 -0.00040 -0.09846 -0.09530 1.11925 D14 3.09285 0.00034 -0.00012 -0.00097 -0.00097 3.09189 D15 0.38528 0.01990 0.00097 0.24371 0.23724 0.62252 D16 -1.48527 0.01282 0.00071 0.14409 0.14087 -1.34441 D17 1.37445 -0.01313 -0.00054 -0.14270 -0.13936 1.23509 D18 -1.33313 0.00644 0.00055 0.10197 0.09885 -1.23428 D19 3.07950 -0.00064 0.00029 0.00236 0.00247 3.08198 D20 -0.18158 -0.01067 -0.00045 -0.14108 -0.14122 -0.32281 D21 2.97846 -0.00988 -0.00041 -0.12778 -0.12795 2.85050 D22 -2.90285 0.01192 0.00059 0.11306 0.11582 -2.78703 D23 0.25719 0.01271 0.00064 0.12637 0.12909 0.38628 D24 1.73035 -0.00595 -0.00031 -0.05601 -0.05868 1.67167 D25 -1.39279 -0.00516 -0.00027 -0.04271 -0.04541 -1.43821 D26 -0.04304 -0.00100 -0.00011 -0.01631 -0.01648 -0.05952 D27 3.09398 -0.00120 -0.00012 -0.01897 -0.01915 3.07483 D28 3.11762 -0.00012 -0.00006 -0.00233 -0.00233 3.11529 D29 -0.02855 -0.00032 -0.00007 -0.00499 -0.00500 -0.03355 Item Value Threshold Converged? Maximum Force 0.033429 0.000450 NO RMS Force 0.012363 0.000300 NO Maximum Displacement 0.226280 0.001800 NO RMS Displacement 0.091713 0.001200 NO Predicted change in Energy=-3.497986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.289150 -2.990834 -0.091897 2 1 0 -6.362537 -2.930326 -0.068529 3 1 0 -4.866088 -3.973399 -0.163621 4 6 0 -4.523454 -1.921832 -0.026786 5 1 0 -3.452654 -2.026850 -0.077662 6 6 0 -4.994645 -0.493332 0.164343 7 1 0 -6.026854 -0.289413 -0.113746 8 6 0 -3.978685 0.623314 -0.189916 9 1 0 -2.952913 0.436159 0.134152 10 6 0 -4.455129 2.049871 -0.075982 11 1 0 -5.527102 2.156464 -0.064107 12 6 0 -3.698683 3.126709 -0.027274 13 1 0 -2.624639 3.073869 -0.012555 14 1 0 -4.128532 4.108784 -0.006740 15 1 0 -5.115013 -0.419332 1.285122 16 1 0 -3.800348 0.517215 -1.304195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075345 0.000000 3 H 1.072176 1.826583 0.000000 4 C 1.316547 2.097863 2.084479 0.000000 5 H 2.074171 3.046928 2.407122 1.077140 0.000000 6 C 2.527826 2.804335 3.497850 1.516299 2.188145 7 H 2.800421 2.662545 3.862852 2.220938 3.105881 8 C 3.845645 4.280869 4.681661 2.607901 2.704197 9 H 4.153719 4.795815 4.815923 2.837714 2.522107 10 C 5.109261 5.332975 6.037910 3.972595 4.198168 11 H 5.152870 5.154940 6.166204 4.200143 4.669437 12 C 6.321241 6.617061 7.196733 5.115468 5.159675 13 H 6.624691 7.072861 7.396682 5.344410 5.167899 14 H 7.194363 7.385368 8.117283 6.043566 6.173155 15 H 2.922179 3.113484 3.846065 2.080517 2.684163 16 H 3.999076 4.469589 4.754191 2.846684 2.845619 6 7 8 9 10 6 C 0.000000 7 H 1.088289 0.000000 8 C 1.550668 2.243628 0.000000 9 H 2.243554 3.168126 1.091905 0.000000 10 C 2.610884 2.818509 1.508326 2.214695 0.000000 11 H 2.712401 2.496904 2.182652 3.102451 1.077325 12 C 3.849797 4.134942 2.524251 2.796657 1.316876 13 H 4.286391 4.785078 2.805373 2.662104 2.098402 14 H 4.686032 4.791577 3.493495 3.858769 2.085805 15 H 1.129651 1.674863 2.134031 2.594470 2.895689 16 H 2.145730 2.650500 1.133437 1.671394 2.070334 11 12 13 14 15 11 H 0.000000 12 C 2.070229 0.000000 13 H 3.044434 1.075444 0.000000 14 H 2.402257 1.072223 1.825590 0.000000 15 H 2.936829 4.037670 4.482006 4.811017 0.000000 16 H 2.684518 2.906943 3.096305 3.832813 3.051234 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 -3.156225 0.123424 -0.086423 2 1 0 -3.324721 1.178230 -0.210360 3 1 0 -4.026388 -0.502900 -0.076673 4 6 0 -1.949601 -0.383453 0.056516 5 1 0 -1.824999 -1.448918 0.153916 6 6 0 -0.654505 0.399835 0.147889 7 1 0 -0.672450 1.403508 -0.272457 8 6 0 0.654049 -0.396937 -0.091721 9 1 0 0.686758 -1.384520 0.372893 10 6 0 1.946562 0.380399 -0.077474 11 1 0 1.823466 1.441963 -0.213699 12 6 0 3.158974 -0.118132 0.047776 13 1 0 3.334892 -1.166716 0.209344 14 1 0 4.027503 0.507611 -0.013584 15 1 0 -0.613919 0.686188 1.239890 16 1 0 0.594344 -0.745262 -1.168654 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0565747 1.2388163 1.1914679 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 209.5209098808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000671 -0.000298 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721791. 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) = -231.669743308 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500958 0.002964537 -0.000504833 2 1 0.000610338 0.000080322 0.000218261 3 1 -0.000266195 -0.000723926 -0.000660460 4 6 0.001575172 0.007902493 -0.013447186 5 1 -0.000418224 -0.001898503 0.001731879 6 6 -0.003753522 0.009110872 0.072599358 7 1 0.008097315 -0.002068335 -0.020126983 8 6 0.012190880 -0.013301301 -0.074999964 9 1 -0.011018176 0.002748631 0.019544409 10 6 -0.004805959 -0.002683366 0.015646746 11 1 0.000381214 0.001500198 -0.001927447 12 6 0.001202807 -0.003232116 0.000734477 13 1 -0.000553724 -0.000184732 -0.000110824 14 1 0.000012593 0.000539713 0.000340612 15 1 0.005891292 -0.000290424 -0.016493759 16 1 -0.008644853 -0.000464062 0.017455713 ------------------------------------------------------------------- Cartesian Forces: Max 0.074999964 RMS 0.016800531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018477435 RMS 0.005765288 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.89D-02 DEPred=-3.50D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 8.4853D-01 1.9323D+00 Trust test= 1.11D+00 RLast= 6.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01272 0.01278 0.02628 Eigenvalues --- 0.02681 0.02682 0.02682 0.02682 0.03111 Eigenvalues --- 0.03935 0.06379 0.06529 0.10468 0.10685 Eigenvalues --- 0.14044 0.14345 0.15884 0.15995 0.15999 Eigenvalues --- 0.16000 0.16006 0.16122 0.20743 0.21792 Eigenvalues --- 0.21995 0.22988 0.28494 0.30134 0.32743 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37979 0.43728 Eigenvalues --- 0.53930 0.57550 RFO step: Lambda=-1.01243789D-02 EMin= 2.36840976D-03 Quartic linear search produced a step of 0.80692. Iteration 1 RMS(Cart)= 0.08811626 RMS(Int)= 0.02005972 Iteration 2 RMS(Cart)= 0.01800706 RMS(Int)= 0.00981013 Iteration 3 RMS(Cart)= 0.00048540 RMS(Int)= 0.00980130 Iteration 4 RMS(Cart)= 0.00001120 RMS(Int)= 0.00980130 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00980130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 -0.00060 0.00413 -0.00667 -0.00254 2.02957 R2 2.02612 0.00060 -0.00356 0.00621 0.00265 2.02877 R3 2.48791 -0.00175 0.02468 -0.02848 -0.00380 2.48412 R4 2.03550 -0.00031 0.00983 -0.01085 -0.00102 2.03448 R5 2.86539 -0.00594 -0.07199 0.03841 -0.03358 2.83181 R6 2.05657 -0.00292 -0.01940 0.00583 -0.01356 2.04300 R7 2.93034 -0.01289 -0.05063 0.01047 -0.04016 2.89018 R8 2.13473 -0.01701 -0.04557 -0.03197 -0.07754 2.05719 R9 2.06340 -0.00502 -0.02702 0.00380 -0.02322 2.04018 R10 2.85032 -0.00154 -0.04396 0.03561 -0.00835 2.84197 R11 2.14189 -0.01848 -0.04692 -0.03720 -0.08412 2.05777 R12 2.03585 -0.00025 0.01319 -0.01382 -0.00063 2.03522 R13 2.48854 -0.00194 0.02404 -0.02850 -0.00446 2.48408 R14 2.03229 -0.00055 0.00600 -0.00825 -0.00224 2.03005 R15 2.02621 0.00050 -0.00509 0.00722 0.00213 2.02834 A1 2.03408 -0.00028 -0.00729 0.00527 -0.00206 2.03202 A2 2.13385 -0.00054 0.01703 -0.02493 -0.00793 2.12592 A3 2.11523 0.00082 -0.00974 0.01977 0.01000 2.12522 A4 2.09055 0.00038 0.03773 -0.04360 -0.00595 2.08460 A5 2.20243 -0.00428 -0.05331 0.02689 -0.02650 2.17592 A6 1.98967 0.00390 0.01533 0.01764 0.03290 2.02256 A7 2.02534 0.00048 0.00832 -0.04353 -0.07255 1.95279 A8 2.03311 -0.00654 -0.06624 -0.00022 -0.08604 1.94706 A9 1.79249 0.00529 0.05088 0.05396 0.10982 1.90231 A10 2.01319 -0.00358 -0.04705 -0.03305 -0.10554 1.90766 A11 1.71144 0.00595 0.07556 0.05433 0.13549 1.84693 A12 1.82275 0.00351 0.06783 0.00568 0.08115 1.90391 A13 2.00894 -0.00328 -0.04708 -0.03038 -0.10370 1.90525 A14 2.04526 -0.00747 -0.06885 -0.00323 -0.09186 1.95339 A15 1.83410 0.00191 0.04139 0.01758 0.06739 1.90149 A16 2.02243 0.00101 0.01197 -0.04438 -0.07135 1.95108 A17 1.69907 0.00661 0.09154 0.04663 0.14257 1.84164 A18 1.78492 0.00669 0.06524 0.05236 0.12223 1.90715 A19 1.99185 0.00393 0.01881 0.01281 0.03158 2.02343 A20 2.20774 -0.00506 -0.05415 0.02213 -0.03206 2.17568 A21 2.08318 0.00112 0.03510 -0.03433 0.00073 2.08391 A22 2.13413 -0.00045 0.01711 -0.02406 -0.00697 2.12716 A23 2.11694 0.00047 -0.01197 0.01874 0.00675 2.12369 A24 2.03210 -0.00001 -0.00515 0.00540 0.00023 2.03232 D1 -3.11569 -0.00019 0.00081 -0.00687 -0.00623 -3.12193 D2 0.06342 -0.00019 0.01117 -0.03975 -0.02841 0.03502 D3 0.03458 -0.00053 0.00064 -0.02259 -0.02212 0.01246 D4 -3.06949 -0.00053 0.01101 -0.05548 -0.04430 -3.11379 D5 -0.38747 -0.00742 -0.09634 -0.00723 -0.09949 -0.48696 D6 -2.84640 0.00737 0.10887 0.11250 0.21617 -2.63023 D7 1.45681 0.00276 0.02007 0.07115 0.09269 1.54950 D8 2.78977 -0.00737 -0.08682 -0.03731 -0.12028 2.66949 D9 0.33084 0.00742 0.11839 0.08242 0.19538 0.52622 D10 -1.64913 0.00281 0.02960 0.04108 0.07190 -1.57723 D11 -0.72764 -0.01303 -0.19135 -0.12076 -0.29302 -1.02066 D12 3.08618 0.00023 0.00086 0.00629 0.00702 3.09320 D13 1.11925 -0.00552 -0.07690 -0.06842 -0.13704 0.98221 D14 3.09189 0.00006 -0.00078 0.00234 0.00178 3.09366 D15 0.62252 0.01331 0.19144 0.12938 0.30182 0.92434 D16 -1.34441 0.00757 0.11367 0.05468 0.15776 -1.18665 D17 1.23509 -0.00749 -0.11245 -0.05149 -0.15323 1.08186 D18 -1.23428 0.00576 0.07976 0.07555 0.14681 -1.08747 D19 3.08198 0.00002 0.00200 0.00085 0.00275 3.08473 D20 -0.32281 -0.00718 -0.11396 -0.09176 -0.19994 -0.52274 D21 2.85050 -0.00698 -0.10325 -0.11405 -0.21165 2.63885 D22 -2.78703 0.00785 0.09346 0.03076 0.12077 -2.66626 D23 0.38628 0.00804 0.10417 0.00847 0.10905 0.49534 D24 1.67167 -0.00394 -0.04735 -0.03722 -0.08671 1.58496 D25 -1.43821 -0.00374 -0.03664 -0.05951 -0.09842 -1.53663 D26 -0.05952 0.00000 -0.01330 0.03402 0.02063 -0.03888 D27 3.07483 0.00020 -0.01545 0.04849 0.03293 3.10776 D28 3.11529 0.00016 -0.00188 0.00985 0.00807 3.12336 D29 -0.03355 0.00036 -0.00404 0.02431 0.02037 -0.01318 Item Value Threshold Converged? Maximum Force 0.018477 0.000450 NO RMS Force 0.005765 0.000300 NO Maximum Displacement 0.264008 0.001800 NO RMS Displacement 0.101891 0.001200 NO Predicted change in Energy=-2.104711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.270108 -2.899357 -0.107207 2 1 0 -6.340124 -2.809598 -0.085163 3 1 0 -4.876438 -3.887284 -0.254170 4 6 0 -4.484231 -1.854619 0.030375 5 1 0 -3.416658 -1.985772 -0.015994 6 6 0 -4.961492 -0.454829 0.272027 7 1 0 -5.946965 -0.288238 -0.140150 8 6 0 -3.991230 0.577184 -0.304741 9 1 0 -3.019220 0.439607 0.144527 10 6 0 -4.494994 1.982867 -0.125814 11 1 0 -5.565339 2.101863 -0.115350 12 6 0 -3.726696 3.042896 -0.007458 13 1 0 -2.655079 2.968464 0.003714 14 1 0 -4.138315 4.029594 0.087847 15 1 0 -5.057061 -0.293221 1.344332 16 1 0 -3.852477 0.377508 -1.366170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074001 0.000000 3 H 1.073580 1.825472 0.000000 4 C 1.314538 2.090376 2.089623 0.000000 5 H 2.068389 3.038112 2.409032 1.076598 0.000000 6 C 2.492946 2.751935 3.473596 1.498528 2.193913 7 H 2.697621 2.552420 3.756616 2.149934 3.049506 8 C 3.709566 4.127446 4.551662 2.503800 2.642395 9 H 4.034668 4.651719 4.725485 2.724474 2.462963 10 C 4.943405 5.135550 5.883932 3.840678 4.113996 11 H 5.009933 4.972288 6.030236 4.104117 4.619033 12 C 6.140231 6.409971 7.029237 4.955900 5.038224 13 H 6.425107 6.853718 7.211257 5.158356 5.012469 14 H 7.023486 7.186963 7.958565 5.894651 6.059389 15 H 2.990703 3.165732 3.937655 2.119571 2.721422 16 H 3.785830 4.241109 4.524765 2.707737 2.756448 6 7 8 9 10 6 C 0.000000 7 H 1.081111 0.000000 8 C 1.529418 2.144982 0.000000 9 H 2.142123 3.030263 1.079617 0.000000 10 C 2.513615 2.695616 1.503907 2.152358 0.000000 11 H 2.655441 2.420504 2.199622 3.051779 1.076991 12 C 3.719800 4.005454 2.497617 2.701987 1.314516 13 H 4.136480 4.632852 2.756567 2.558817 2.091283 14 H 4.563068 4.686883 3.477771 3.760797 2.088531 15 H 1.088618 1.730792 2.147799 2.475755 2.767277 16 H 2.146250 2.516589 1.088924 1.726378 2.128024 11 12 13 14 15 11 H 0.000000 12 C 2.068283 0.000000 13 H 3.038879 1.074257 0.000000 14 H 2.407038 1.073353 1.825668 0.000000 15 H 2.850517 3.837562 4.266774 4.594515 0.000000 16 H 2.733468 2.994363 3.165975 3.941269 3.041006 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 -3.062014 0.137417 -0.112312 2 1 0 -3.195331 1.193411 -0.255774 3 1 0 -3.946221 -0.468424 -0.173212 4 6 0 -1.878559 -0.386572 0.117642 5 1 0 -1.786066 -1.452447 0.237717 6 6 0 -0.609350 0.399163 0.249221 7 1 0 -0.646792 1.322271 -0.312270 8 6 0 0.605068 -0.415770 -0.198209 9 1 0 0.667839 -1.314194 0.397162 10 6 0 1.875038 0.387121 -0.132786 11 1 0 1.770346 1.447646 -0.288460 12 6 0 3.069968 -0.119705 0.075116 13 1 0 3.218363 -1.168980 0.251263 14 1 0 3.949650 0.495269 0.082273 15 1 0 -0.478975 0.689996 1.290138 16 1 0 0.446284 -0.754473 -1.220863 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7381312 1.3148343 1.2669979 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 212.8096641245 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= 8.28D-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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002816 -0.001626 0.001565 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722185. 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) = -231.687713927 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0013 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 0.000072782 -0.002597571 -0.002078178 2 1 -0.000609513 -0.000342676 0.000415167 3 1 -0.000358086 0.000069924 -0.000181988 4 6 -0.001257343 -0.007156676 -0.001580962 5 1 0.000208014 -0.000154223 0.001688524 6 6 -0.001878520 0.003129679 0.008326366 7 1 -0.002548301 -0.003754435 -0.003303394 8 6 0.001166588 -0.000859629 -0.007916258 9 1 0.003455465 0.003670102 0.003869817 10 6 0.001592231 0.004233289 0.000748907 11 1 0.000219403 -0.000210552 -0.001619398 12 6 0.000129408 0.002366532 0.001885691 13 1 0.000387591 0.000305436 -0.000416090 14 1 0.000383539 0.000148054 0.000356057 15 1 0.002417222 0.001189145 0.000009885 16 1 -0.003380480 -0.000036399 -0.000204146 ------------------------------------------------------------------- Cartesian Forces: Max 0.008326366 RMS 0.002668361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010240206 RMS 0.002541159 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.80D-02 DEPred=-2.10D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 1.4270D+00 2.4523D+00 Trust test= 8.54D-01 RLast= 8.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.01253 0.01259 0.02672 Eigenvalues --- 0.02681 0.02682 0.02682 0.02692 0.04116 Eigenvalues --- 0.05071 0.06023 0.06364 0.09651 0.09667 Eigenvalues --- 0.12941 0.13268 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16015 0.16135 0.20818 0.21889 Eigenvalues --- 0.21999 0.23443 0.28513 0.31137 0.33613 Eigenvalues --- 0.37206 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37289 0.38288 0.44112 Eigenvalues --- 0.53930 0.57502 RFO step: Lambda=-3.21555395D-03 EMin= 2.35721172D-03 Quartic linear search produced a step of 0.03037. Iteration 1 RMS(Cart)= 0.08038026 RMS(Int)= 0.00243661 Iteration 2 RMS(Cart)= 0.00342482 RMS(Int)= 0.00021395 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00021393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00059 -0.00008 0.00216 0.00208 2.03165 R2 2.02877 -0.00017 0.00008 -0.00079 -0.00071 2.02806 R3 2.48412 0.00301 -0.00012 0.00716 0.00705 2.49116 R4 2.03448 0.00015 -0.00003 0.00156 0.00153 2.03600 R5 2.83181 0.00917 -0.00102 0.02658 0.02556 2.85737 R6 2.04300 0.00300 -0.00041 0.00735 0.00694 2.04994 R7 2.89018 0.01024 -0.00122 0.02675 0.02553 2.91571 R8 2.05719 -0.00003 -0.00235 0.00028 -0.00208 2.05511 R9 2.04018 0.00425 -0.00071 0.01048 0.00978 2.04996 R10 2.84197 0.00560 -0.00025 0.01577 0.01551 2.85748 R11 2.05777 -0.00023 -0.00255 0.00007 -0.00249 2.05528 R12 2.03522 -0.00026 -0.00002 0.00079 0.00077 2.03599 R13 2.48408 0.00296 -0.00014 0.00702 0.00688 2.49096 R14 2.03005 0.00036 -0.00007 0.00170 0.00163 2.03168 R15 2.02834 0.00002 0.00006 -0.00038 -0.00032 2.02803 A1 2.03202 -0.00044 -0.00006 -0.00385 -0.00392 2.02810 A2 2.12592 0.00024 -0.00024 0.00420 0.00395 2.12987 A3 2.12522 0.00020 0.00030 -0.00031 -0.00001 2.12521 A4 2.08460 -0.00091 -0.00018 -0.00088 -0.00106 2.08355 A5 2.17592 0.00209 -0.00080 0.00779 0.00698 2.18290 A6 2.02256 -0.00119 0.00100 -0.00691 -0.00591 2.01665 A7 1.95279 -0.00502 -0.00220 -0.03681 -0.03970 1.91309 A8 1.94706 0.00570 -0.00261 0.01931 0.01623 1.96329 A9 1.90231 -0.00032 0.00333 0.00394 0.00737 1.90968 A10 1.90766 0.00012 -0.00320 0.00257 -0.00122 1.90644 A11 1.84693 0.00217 0.00411 0.01874 0.02310 1.87004 A12 1.90391 -0.00288 0.00246 -0.00747 -0.00498 1.89893 A13 1.90525 0.00028 -0.00315 0.00143 -0.00241 1.90284 A14 1.95339 0.00506 -0.00279 0.01554 0.01226 1.96565 A15 1.90149 -0.00231 0.00205 -0.00691 -0.00477 1.89671 A16 1.95108 -0.00484 -0.00217 -0.03497 -0.03790 1.91318 A17 1.84164 0.00243 0.00433 0.02397 0.02855 1.87018 A18 1.90715 -0.00079 0.00371 0.00176 0.00561 1.91276 A19 2.02343 -0.00130 0.00096 -0.00744 -0.00648 2.01694 A20 2.17568 0.00181 -0.00097 0.00703 0.00605 2.18173 A21 2.08391 -0.00051 0.00002 0.00051 0.00053 2.08443 A22 2.12716 0.00010 -0.00021 0.00342 0.00321 2.13036 A23 2.12369 0.00038 0.00021 0.00063 0.00083 2.12453 A24 2.03232 -0.00048 0.00001 -0.00403 -0.00403 2.02829 D1 -3.12193 -0.00039 -0.00019 -0.01414 -0.01433 -3.13626 D2 0.03502 -0.00040 -0.00086 -0.01430 -0.01516 0.01986 D3 0.01246 -0.00016 -0.00067 -0.00677 -0.00745 0.00501 D4 -3.11379 -0.00017 -0.00135 -0.00693 -0.00827 -3.12206 D5 -0.48696 0.00124 -0.00302 0.14562 0.14278 -0.34418 D6 -2.63023 0.00057 0.00656 0.15495 0.16142 -2.46881 D7 1.54950 0.00076 0.00281 0.14946 0.15220 1.70170 D8 2.66949 0.00123 -0.00365 0.14542 0.14195 2.81144 D9 0.52622 0.00055 0.00593 0.15476 0.16059 0.68682 D10 -1.57723 0.00075 0.00218 0.14926 0.15137 -1.42586 D11 -1.02066 -0.00249 -0.00890 -0.02907 -0.03761 -1.05827 D12 3.09320 -0.00001 0.00021 0.00395 0.00416 3.09736 D13 0.98221 -0.00070 -0.00416 -0.00356 -0.00757 0.97464 D14 3.09366 -0.00011 0.00005 0.00279 0.00285 3.09651 D15 0.92434 0.00237 0.00917 0.03581 0.04462 0.96896 D16 -1.18665 0.00168 0.00479 0.02830 0.03289 -1.15376 D17 1.08186 -0.00118 -0.00465 -0.01686 -0.02131 1.06055 D18 -1.08747 0.00131 0.00446 0.01616 0.02046 -1.06700 D19 3.08473 0.00061 0.00008 0.00865 0.00873 3.09346 D20 -0.52274 -0.00055 -0.00607 -0.15451 -0.16043 -0.68317 D21 2.63885 -0.00068 -0.00643 -0.16064 -0.16690 2.47195 D22 -2.66626 -0.00106 0.00367 -0.14204 -0.13860 -2.80486 D23 0.49534 -0.00120 0.00331 -0.14817 -0.14507 0.35027 D24 1.58496 -0.00071 -0.00263 -0.15196 -0.15455 1.43042 D25 -1.53663 -0.00085 -0.00299 -0.15809 -0.16102 -1.69765 D26 -0.03888 0.00046 0.00063 0.01635 0.01698 -0.02190 D27 3.10776 0.00035 0.00100 0.01208 0.01309 3.12085 D28 3.12336 0.00032 0.00024 0.01011 0.01035 3.13371 D29 -0.01318 0.00022 0.00062 0.00584 0.00645 -0.00673 Item Value Threshold Converged? Maximum Force 0.010240 0.000450 NO RMS Force 0.002541 0.000300 NO Maximum Displacement 0.241817 0.001800 NO RMS Displacement 0.080251 0.001200 NO Predicted change in Energy=-2.142392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.274496 -2.903130 -0.132662 2 1 0 -6.343312 -2.795014 -0.174936 3 1 0 -4.892571 -3.895716 -0.276439 4 6 0 -4.475876 -1.876713 0.082983 5 1 0 -3.410271 -2.033079 0.111970 6 6 0 -4.932894 -0.454760 0.318554 7 1 0 -5.945373 -0.331784 -0.050925 8 6 0 -4.014083 0.580925 -0.362456 9 1 0 -3.012349 0.485477 0.042749 10 6 0 -4.502296 2.000412 -0.180249 11 1 0 -5.569303 2.136526 -0.241553 12 6 0 -3.726821 3.046030 0.026790 13 1 0 -2.657990 2.957831 0.102312 14 1 0 -4.129332 4.035439 0.130616 15 1 0 -4.955075 -0.254503 1.387246 16 1 0 -3.954385 0.349125 -1.423395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075103 0.000000 3 H 1.073203 1.823869 0.000000 4 C 1.318267 2.096931 2.092652 0.000000 5 H 2.071755 3.043944 2.411948 1.077406 0.000000 6 C 2.512928 2.776617 3.492252 1.512055 2.202759 7 H 2.658680 2.498246 3.723017 2.136389 3.057398 8 C 3.712153 4.105780 4.562834 2.540010 2.724460 9 H 4.078080 4.680205 4.778280 2.779113 2.550736 10 C 4.964200 5.136680 5.909813 3.886140 4.188909 11 H 5.049445 4.992355 6.070183 4.172169 4.708715 12 C 6.149246 6.403476 7.045477 4.979722 5.089676 13 H 6.422786 6.837667 7.218581 5.165065 5.047296 14 H 7.037362 7.186804 7.978185 5.922491 6.110999 15 H 3.070402 3.289651 4.003771 2.135954 2.678820 16 H 3.739766 4.141405 4.496040 2.737788 2.885880 6 7 8 9 10 6 C 0.000000 7 H 1.084783 0.000000 8 C 1.542929 2.158696 0.000000 9 H 2.156062 3.046198 1.084791 0.000000 10 C 2.542063 2.745603 1.512116 2.136515 0.000000 11 H 2.726444 2.504061 2.203002 3.056927 1.077399 12 C 3.714197 4.041984 2.512125 2.658412 1.318159 13 H 4.107033 4.653164 2.775731 2.498330 2.097130 14 H 4.565404 4.733244 3.491428 3.722580 2.092146 15 H 1.087518 1.747855 2.155194 2.475768 2.783288 16 H 2.153625 2.512239 1.087607 1.748028 2.138310 11 12 13 14 15 11 H 0.000000 12 C 2.072183 0.000000 13 H 3.044426 1.075120 0.000000 14 H 2.412032 1.073185 1.823976 0.000000 15 H 2.957580 3.775310 4.152920 4.545831 0.000000 16 H 2.683191 3.070524 3.288430 4.004306 3.043920 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 -3.065785 0.153388 -0.132695 2 1 0 -3.177164 1.211835 -0.284786 3 1 0 -3.958668 -0.434995 -0.223956 4 6 0 -1.900044 -0.393591 0.149598 5 1 0 -1.836450 -1.460076 0.288775 6 6 0 -0.602813 0.364582 0.318939 7 1 0 -0.685571 1.337763 -0.153103 8 6 0 0.603608 -0.389152 -0.278608 9 1 0 0.710844 -1.342624 0.227520 10 6 0 1.892499 0.393445 -0.165489 11 1 0 1.809050 1.453877 -0.336690 12 6 0 3.072395 -0.127972 0.105642 13 1 0 3.203013 -1.178987 0.290547 14 1 0 3.958297 0.475731 0.155110 15 1 0 -0.419783 0.536069 1.377139 16 1 0 0.397271 -0.602792 -1.324873 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8960587 1.3008750 1.2612663 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 211.7256012775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.026682 -0.000523 0.001039 Ang= -3.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722150. 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) = -231.690030787 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100828 0.002707685 -0.000569413 2 1 0.000340328 0.000299886 -0.000028455 3 1 0.000222836 0.000016974 0.000028386 4 6 -0.000291294 -0.002073783 -0.000395666 5 1 -0.000243415 -0.000193676 0.001034064 6 6 -0.003384440 -0.000026526 0.001683365 7 1 -0.000711376 -0.000586763 0.000357729 8 6 0.003270404 -0.000515625 -0.001295826 9 1 0.000887489 0.000536341 -0.000726997 10 6 0.000482494 0.001719412 0.000546711 11 1 0.000368230 0.000218950 -0.001153310 12 6 -0.001159690 -0.002469995 0.000721627 13 1 -0.000371925 -0.000311157 -0.000052042 14 1 -0.000165486 0.000031502 -0.000012359 15 1 0.001017459 0.000283508 -0.000319003 16 1 -0.001362443 0.000363267 0.000181187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384440 RMS 0.001125625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269850 RMS 0.000808064 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.32D-03 DEPred=-2.14D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 2.4000D+00 1.6315D+00 Trust test= 1.08D+00 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00237 0.01257 0.01261 0.02661 Eigenvalues --- 0.02681 0.02682 0.02685 0.02715 0.04262 Eigenvalues --- 0.05074 0.05848 0.06393 0.09635 0.09749 Eigenvalues --- 0.12977 0.13161 0.15960 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16175 0.21073 0.21969 Eigenvalues --- 0.22002 0.24938 0.28500 0.32662 0.35239 Eigenvalues --- 0.37193 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37395 0.39554 0.42990 Eigenvalues --- 0.53930 0.61086 RFO step: Lambda=-1.95377856D-03 EMin= 1.57920963D-03 Quartic linear search produced a step of 0.62114. Iteration 1 RMS(Cart)= 0.10629971 RMS(Int)= 0.02496938 Iteration 2 RMS(Cart)= 0.03325165 RMS(Int)= 0.00038907 Iteration 3 RMS(Cart)= 0.00052573 RMS(Int)= 0.00003933 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 -0.00031 0.00129 -0.00164 -0.00035 2.03130 R2 2.02806 0.00006 -0.00044 0.00049 0.00005 2.02811 R3 2.49116 -0.00327 0.00438 -0.01048 -0.00610 2.48506 R4 2.03600 -0.00018 0.00095 -0.00108 -0.00013 2.03587 R5 2.85737 -0.00038 0.01588 -0.00811 0.00777 2.86514 R6 2.04994 0.00048 0.00431 0.00014 0.00445 2.05440 R7 2.91571 0.00166 0.01586 -0.00003 0.01582 2.93154 R8 2.05511 -0.00028 -0.00129 -0.00052 -0.00181 2.05330 R9 2.04996 0.00050 0.00607 -0.00050 0.00557 2.05553 R10 2.85748 -0.00048 0.00963 -0.00606 0.00358 2.86106 R11 2.05528 -0.00033 -0.00155 -0.00062 -0.00216 2.05312 R12 2.03599 -0.00027 0.00048 -0.00122 -0.00074 2.03525 R13 2.49096 -0.00308 0.00428 -0.00996 -0.00569 2.48527 R14 2.03168 -0.00035 0.00101 -0.00169 -0.00067 2.03101 R15 2.02803 0.00009 -0.00020 0.00051 0.00031 2.02834 A1 2.02810 0.00036 -0.00243 0.00374 0.00131 2.02941 A2 2.12987 -0.00029 0.00245 -0.00348 -0.00103 2.12884 A3 2.12521 -0.00008 -0.00001 -0.00026 -0.00028 2.12494 A4 2.08355 0.00043 -0.00066 0.00195 0.00129 2.08483 A5 2.18290 -0.00092 0.00434 -0.00586 -0.00153 2.18137 A6 2.01665 0.00049 -0.00367 0.00399 0.00031 2.01697 A7 1.91309 0.00035 -0.02466 0.01111 -0.01351 1.89958 A8 1.96329 -0.00171 0.01008 -0.01663 -0.00661 1.95668 A9 1.90968 0.00048 0.00458 0.00058 0.00515 1.91482 A10 1.90644 0.00079 -0.00075 0.00690 0.00607 1.91251 A11 1.87004 -0.00007 0.01435 -0.00041 0.01399 1.88403 A12 1.89893 0.00024 -0.00309 -0.00088 -0.00405 1.89488 A13 1.90284 0.00099 -0.00149 0.00994 0.00829 1.91113 A14 1.96565 -0.00186 0.00761 -0.01636 -0.00881 1.95685 A15 1.89671 0.00057 -0.00297 0.00317 0.00012 1.89683 A16 1.91318 0.00029 -0.02354 0.00937 -0.01414 1.89904 A17 1.87018 -0.00011 0.01773 -0.00184 0.01590 1.88608 A18 1.91276 0.00022 0.00349 -0.00361 -0.00011 1.91265 A19 2.01694 0.00042 -0.00403 0.00368 -0.00036 2.01658 A20 2.18173 -0.00070 0.00376 -0.00418 -0.00043 2.18130 A21 2.08443 0.00028 0.00033 0.00052 0.00084 2.08528 A22 2.13036 -0.00037 0.00199 -0.00391 -0.00192 2.12845 A23 2.12453 0.00004 0.00052 0.00044 0.00095 2.12548 A24 2.02829 0.00033 -0.00250 0.00347 0.00096 2.02926 D1 -3.13626 0.00012 -0.00890 0.01136 0.00246 -3.13380 D2 0.01986 0.00004 -0.00941 0.00393 -0.00549 0.01437 D3 0.00501 0.00005 -0.00463 0.00603 0.00141 0.00641 D4 -3.12206 -0.00003 -0.00514 -0.00140 -0.00654 -3.12860 D5 -0.34418 0.00069 0.08868 0.16299 0.25174 -0.09244 D6 -2.46881 0.00059 0.10026 0.15757 0.25782 -2.21099 D7 1.70170 0.00108 0.09454 0.16927 0.26376 1.96546 D8 2.81144 0.00061 0.08817 0.15583 0.24406 3.05550 D9 0.68682 0.00052 0.09975 0.15040 0.25014 0.93696 D10 -1.42586 0.00101 0.09402 0.16211 0.25608 -1.16979 D11 -1.05827 -0.00010 -0.02336 0.01193 -0.01149 -1.06976 D12 3.09736 0.00008 0.00258 0.00390 0.00648 3.10384 D13 0.97464 0.00062 -0.00470 0.01695 0.01225 0.98689 D14 3.09651 0.00004 0.00177 0.00407 0.00581 3.10233 D15 0.96896 0.00022 0.02772 -0.00397 0.02379 0.99275 D16 -1.15376 0.00077 0.02043 0.00909 0.02956 -1.12420 D17 1.06055 -0.00044 -0.01324 0.00121 -0.01207 1.04848 D18 -1.06700 -0.00026 0.01271 -0.00682 0.00591 -1.06110 D19 3.09346 0.00028 0.00542 0.00623 0.01168 3.10514 D20 -0.68317 -0.00056 -0.09965 -0.15806 -0.25767 -0.94084 D21 2.47195 -0.00060 -0.10367 -0.15966 -0.26328 2.20867 D22 -2.80486 -0.00077 -0.08609 -0.16634 -0.25253 -3.05739 D23 0.35027 -0.00080 -0.09011 -0.16795 -0.25815 0.09212 D24 1.43042 -0.00093 -0.09600 -0.16748 -0.26343 1.16699 D25 -1.69765 -0.00096 -0.10002 -0.16908 -0.26904 -1.96669 D26 -0.02190 0.00000 0.01055 -0.00353 0.00703 -0.01488 D27 3.12085 0.00001 0.00813 -0.00162 0.00651 3.12736 D28 3.13371 -0.00004 0.00643 -0.00521 0.00122 3.13492 D29 -0.00673 -0.00002 0.00401 -0.00330 0.00070 -0.00603 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.391730 0.001800 NO RMS Displacement 0.137952 0.001200 NO Predicted change in Energy=-1.811873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.257139 -2.856836 -0.175981 2 1 0 -6.308063 -2.704322 -0.342561 3 1 0 -4.895517 -3.858564 -0.308606 4 6 0 -4.456793 -1.872288 0.169620 5 1 0 -3.408305 -2.069603 0.319265 6 6 0 -4.890630 -0.436659 0.392148 7 1 0 -5.941140 -0.342551 0.128624 8 6 0 -4.052565 0.563307 -0.447051 9 1 0 -3.007154 0.496255 -0.154139 10 6 0 -4.519751 1.991898 -0.265144 11 1 0 -5.566979 2.164820 -0.447773 12 6 0 -3.748357 2.999036 0.081616 13 1 0 -2.699745 2.870561 0.279157 14 1 0 -4.132286 3.996168 0.183632 15 1 0 -4.784747 -0.180475 1.442754 16 1 0 -4.127257 0.286320 -1.494954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074919 0.000000 3 H 1.073228 1.824477 0.000000 4 C 1.315039 2.093278 2.089610 0.000000 5 H 2.069587 3.041296 2.409648 1.077336 0.000000 6 C 2.512839 2.773304 3.492924 1.516168 2.206605 7 H 2.623408 2.436106 3.694164 2.131915 3.071531 8 C 3.636188 3.971851 4.503630 2.544761 2.816829 9 H 4.038085 4.601652 4.749129 2.795759 2.639822 10 C 4.905295 5.025788 5.862679 3.889077 4.251193 11 H 5.038542 4.926340 6.062292 4.232249 4.814411 12 C 6.052604 6.265805 6.963830 4.923355 5.085589 13 H 6.288919 6.669769 7.102676 5.059035 4.990880 14 H 6.954012 7.064521 7.907063 5.877438 6.110329 15 H 3.163285 3.446397 4.075276 2.142582 2.593381 16 H 3.591066 3.876579 4.379236 2.745722 3.059192 6 7 8 9 10 6 C 0.000000 7 H 1.087139 0.000000 8 C 1.551303 2.172257 0.000000 9 H 2.171690 3.064608 1.087739 0.000000 10 C 2.543123 2.761350 1.514010 2.130076 0.000000 11 H 2.816133 2.599835 2.204154 3.069696 1.077005 12 C 3.633898 3.997088 2.510937 2.620854 1.315149 13 H 3.968683 4.566552 2.771448 2.433018 2.093021 14 H 4.502057 4.701007 3.491225 3.691802 2.090126 15 H 1.086561 1.757968 2.158858 2.483519 2.776031 16 H 2.160229 2.514290 1.086462 1.759684 2.139037 11 12 13 14 15 11 H 0.000000 12 C 2.069675 0.000000 13 H 3.040975 1.074763 0.000000 14 H 2.410571 1.073350 1.824360 0.000000 15 H 3.112297 3.610553 3.874276 4.410832 0.000000 16 H 2.588078 3.160374 3.444352 4.071934 3.046362 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 -3.014622 0.189460 -0.154872 2 1 0 -3.068980 1.255163 -0.284383 3 1 0 -3.925192 -0.355643 -0.314696 4 6 0 -1.895674 -0.415230 0.179247 5 1 0 -1.885581 -1.486683 0.291226 6 6 0 -0.574470 0.282092 0.437952 7 1 0 -0.685190 1.339423 0.210652 8 6 0 0.577181 -0.314734 -0.412952 9 1 0 0.713183 -1.362829 -0.155700 10 6 0 1.885315 0.415337 -0.193851 11 1 0 1.851831 1.481963 -0.339208 12 6 0 3.020748 -0.156611 0.142727 13 1 0 3.097963 -1.216454 0.303624 14 1 0 3.922716 0.410541 0.272626 15 1 0 -0.311600 0.191173 1.488309 16 1 0 0.299981 -0.258540 -1.461953 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2366250 1.3249990 1.2980718 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 212.0982906380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997651 -0.068435 -0.001043 0.002683 Ang= -7.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722213. 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) = -231.691867777 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236257 -0.000296155 -0.001289496 2 1 0.000152417 -0.000011027 0.000388644 3 1 0.000040518 -0.000066029 -0.000280742 4 6 0.002084975 0.003935587 0.001748082 5 1 -0.000166482 0.000250292 0.000648908 6 6 -0.001550164 -0.002843943 -0.001993422 7 1 0.001307257 0.001310554 0.001248144 8 6 0.002015538 0.002109955 0.001975637 9 1 -0.001556115 -0.001647117 -0.001771062 10 6 -0.001802123 -0.002829310 -0.001190334 11 1 -0.000029426 -0.000150746 -0.000630562 12 6 0.000959234 0.000445923 0.001260950 13 1 -0.000033768 -0.000011561 -0.000308839 14 1 -0.000051203 -0.000031022 0.000239987 15 1 -0.000084659 -0.000061247 -0.000467315 16 1 -0.000049743 -0.000104152 0.000421419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935587 RMS 0.001318591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003538101 RMS 0.000919556 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.84D-03 DEPred=-1.81D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-01 DXNew= 2.7438D+00 2.6814D+00 Trust test= 1.01D+00 RLast= 8.94D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00237 0.01258 0.01269 0.02651 Eigenvalues --- 0.02681 0.02682 0.02685 0.02743 0.04380 Eigenvalues --- 0.05150 0.05891 0.06432 0.09639 0.09791 Eigenvalues --- 0.12918 0.13292 0.15967 0.15997 0.16000 Eigenvalues --- 0.16001 0.16021 0.16172 0.21064 0.21988 Eigenvalues --- 0.22007 0.24705 0.28511 0.32558 0.35164 Eigenvalues --- 0.37215 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37463 0.40290 0.44714 Eigenvalues --- 0.53930 0.61666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.45045553D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.69007 -0.69007 Iteration 1 RMS(Cart)= 0.10833766 RMS(Int)= 0.02778163 Iteration 2 RMS(Cart)= 0.03772878 RMS(Int)= 0.00049899 Iteration 3 RMS(Cart)= 0.00068368 RMS(Int)= 0.00005499 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 -0.00021 -0.00024 -0.00052 -0.00075 2.03055 R2 2.02811 0.00011 0.00003 0.00058 0.00062 2.02872 R3 2.48506 0.00122 -0.00421 0.00691 0.00270 2.48777 R4 2.03587 -0.00012 -0.00009 -0.00081 -0.00090 2.03497 R5 2.86514 -0.00354 0.00536 -0.01220 -0.00683 2.85831 R6 2.05440 -0.00145 0.00307 -0.00550 -0.00242 2.05197 R7 2.93154 -0.00172 0.01092 -0.00585 0.00507 2.93660 R8 2.05330 -0.00047 -0.00125 -0.00060 -0.00185 2.05145 R9 2.05553 -0.00187 0.00384 -0.00673 -0.00289 2.05264 R10 2.86106 -0.00221 0.00247 -0.00712 -0.00465 2.85641 R11 2.05312 -0.00038 -0.00149 -0.00026 -0.00175 2.05137 R12 2.03525 0.00011 -0.00051 0.00002 -0.00050 2.03475 R13 2.48527 0.00114 -0.00392 0.00643 0.00251 2.48778 R14 2.03101 -0.00009 -0.00046 -0.00007 -0.00054 2.03047 R15 2.02834 0.00001 0.00022 0.00023 0.00045 2.02878 A1 2.02941 0.00003 0.00090 -0.00117 -0.00028 2.02914 A2 2.12884 -0.00015 -0.00071 -0.00168 -0.00240 2.12643 A3 2.12494 0.00012 -0.00019 0.00287 0.00267 2.12760 A4 2.08483 0.00082 0.00089 0.00323 0.00397 2.08881 A5 2.18137 -0.00090 -0.00106 -0.00002 -0.00121 2.18016 A6 2.01697 0.00008 0.00022 -0.00307 -0.00299 2.01397 A7 1.89958 0.00198 -0.00933 0.02012 0.01078 1.91036 A8 1.95668 -0.00213 -0.00456 -0.00415 -0.00874 1.94794 A9 1.91482 0.00017 0.00355 -0.00117 0.00232 1.91714 A10 1.91251 -0.00023 0.00419 -0.00611 -0.00194 1.91057 A11 1.88403 -0.00062 0.00966 -0.00686 0.00277 1.88680 A12 1.89488 0.00085 -0.00280 -0.00212 -0.00493 1.88995 A13 1.91113 -0.00016 0.00572 -0.00580 -0.00012 1.91101 A14 1.95685 -0.00223 -0.00608 -0.00455 -0.01066 1.94619 A15 1.89683 0.00067 0.00008 -0.00362 -0.00360 1.89323 A16 1.89904 0.00200 -0.00976 0.02055 0.01079 1.90983 A17 1.88608 -0.00073 0.01097 -0.00821 0.00271 1.88879 A18 1.91265 0.00047 -0.00008 0.00134 0.00120 1.91385 A19 2.01658 0.00007 -0.00025 -0.00320 -0.00363 2.01295 A20 2.18130 -0.00072 -0.00030 0.00058 0.00009 2.18139 A21 2.08528 0.00065 0.00058 0.00284 0.00323 2.08851 A22 2.12845 -0.00010 -0.00132 -0.00102 -0.00235 2.12610 A23 2.12548 0.00006 0.00066 0.00197 0.00263 2.12811 A24 2.02926 0.00005 0.00066 -0.00095 -0.00028 2.02897 D1 -3.13380 -0.00019 0.00169 -0.00928 -0.00756 -3.14136 D2 0.01437 -0.00041 -0.00379 -0.03553 -0.03935 -0.02498 D3 0.00641 -0.00012 0.00097 -0.00152 -0.00051 0.00590 D4 -3.12860 -0.00034 -0.00451 -0.02776 -0.03231 3.12228 D5 -0.09244 0.00020 0.17372 0.09872 0.27242 0.17998 D6 -2.21099 0.00052 0.17792 0.09534 0.27321 -1.93778 D7 1.96546 0.00072 0.18201 0.10155 0.28355 2.24901 D8 3.05550 -0.00001 0.16842 0.07337 0.24182 -2.98586 D9 0.93696 0.00030 0.17262 0.06999 0.24261 1.17957 D10 -1.16979 0.00050 0.17671 0.07620 0.25295 -0.91683 D11 -1.06976 0.00112 -0.00793 0.02396 0.01599 -1.05378 D12 3.10384 0.00016 0.00447 0.00496 0.00944 3.11328 D13 0.98689 0.00054 0.00846 0.00867 0.01710 1.00399 D14 3.10233 0.00018 0.00401 0.00545 0.00945 3.11178 D15 0.99275 -0.00078 0.01641 -0.01354 0.00290 0.99565 D16 -1.12420 -0.00040 0.02040 -0.00984 0.01056 -1.11364 D17 1.04848 0.00056 -0.00833 0.01838 0.01005 1.05853 D18 -1.06110 -0.00040 0.00408 -0.00062 0.00350 -1.05760 D19 3.10514 -0.00002 0.00806 0.00309 0.01116 3.11630 D20 -0.94084 -0.00026 -0.17781 -0.06590 -0.24372 -1.18456 D21 2.20867 -0.00050 -0.18168 -0.09807 -0.27971 1.92896 D22 -3.05739 0.00000 -0.17426 -0.06969 -0.24399 2.98181 D23 0.09212 -0.00023 -0.17814 -0.10186 -0.27998 -0.18786 D24 1.16699 -0.00056 -0.18178 -0.07254 -0.25435 0.91264 D25 -1.96669 -0.00079 -0.18566 -0.10471 -0.29034 -2.25703 D26 -0.01488 0.00037 0.00485 0.03470 0.03959 0.02471 D27 3.12736 0.00033 0.00449 0.03192 0.03645 -3.11937 D28 3.13492 0.00013 0.00084 0.00138 0.00218 3.13711 D29 -0.00603 0.00010 0.00048 -0.00139 -0.00095 -0.00697 Item Value Threshold Converged? Maximum Force 0.003538 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.402548 0.001800 NO RMS Displacement 0.144841 0.001200 NO Predicted change in Energy=-7.240086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.224382 -2.792751 -0.221283 2 1 0 -6.243035 -2.595319 -0.500496 3 1 0 -4.882059 -3.801388 -0.355392 4 6 0 -4.442413 -1.851364 0.263903 5 1 0 -3.426678 -2.087754 0.532284 6 6 0 -4.845268 -0.406526 0.458742 7 1 0 -5.916618 -0.306912 0.312550 8 6 0 -4.098340 0.533831 -0.527509 9 1 0 -3.027715 0.457020 -0.361027 10 6 0 -4.531599 1.971958 -0.357639 11 1 0 -5.545464 2.185382 -0.650732 12 6 0 -3.780442 2.933127 0.137363 13 1 0 -2.765859 2.757855 0.444619 14 1 0 -4.145657 3.935840 0.254718 15 1 0 -4.612308 -0.092350 1.471418 16 1 0 -4.308588 0.206419 -1.540913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074520 0.000000 3 H 1.073554 1.824257 0.000000 4 C 1.316469 2.092848 2.092703 0.000000 5 H 2.072830 3.042387 2.417156 1.076859 0.000000 6 C 2.510026 2.768520 3.491312 1.512552 2.200985 7 H 2.635065 2.450387 3.705108 2.135646 3.069118 8 C 3.525322 3.793682 4.408851 2.536508 2.906372 9 H 3.925033 4.435595 4.644638 2.778587 2.726362 10 C 4.816741 4.879491 5.783974 3.874540 4.300474 11 H 5.006929 4.833661 6.030651 4.283527 4.914110 12 C 5.916018 6.085633 6.841788 4.831726 5.048798 13 H 6.107126 6.452942 6.938443 4.907993 4.891247 14 H 6.831118 6.901114 7.796103 5.794815 6.072698 15 H 3.245310 3.579464 4.143303 2.140348 2.503862 16 H 3.402224 3.560097 4.218632 2.740391 3.215455 6 7 8 9 10 6 C 0.000000 7 H 1.085857 0.000000 8 C 1.553983 2.172253 0.000000 9 H 2.172840 3.063178 1.086211 0.000000 10 C 2.534177 2.749669 1.511548 2.134647 0.000000 11 H 2.905030 2.697628 2.199312 3.067609 1.076742 12 C 3.520003 3.884815 2.509927 2.635545 1.316476 13 H 3.786483 4.397445 2.768902 2.451831 2.092628 14 H 4.403093 4.597890 3.491101 3.705554 2.093028 15 H 1.085583 1.757907 2.156844 2.484069 2.759227 16 H 2.159247 2.506909 1.085538 1.759423 2.137054 11 12 13 14 15 11 H 0.000000 12 C 2.072563 0.000000 13 H 3.041993 1.074480 0.000000 14 H 2.417313 1.073586 1.824159 0.000000 15 H 3.249980 3.409577 3.547867 4.233727 0.000000 16 H 2.497714 3.245070 3.582203 4.142393 3.042310 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 -2.942882 0.256647 -0.127509 2 1 0 -2.934356 1.326764 -0.030710 3 1 0 -3.869633 -0.184455 -0.442282 4 6 0 -1.877889 -0.472552 0.131621 5 1 0 -1.925137 -1.542859 0.022820 6 6 0 -0.534214 0.077611 0.555497 7 1 0 -0.632807 1.133731 0.787828 8 6 0 0.537180 -0.110728 -0.554236 9 1 0 0.657857 -1.169313 -0.765631 10 6 0 1.868879 0.474984 -0.143995 11 1 0 1.894137 1.548201 -0.060680 12 6 0 2.947530 -0.225811 0.136199 13 1 0 2.959766 -1.298098 0.068698 14 1 0 3.864389 0.241199 0.442564 15 1 0 -0.191988 -0.434019 1.449703 16 1 0 0.186148 0.377945 -1.457767 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5398296 1.3684875 1.3524325 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 213.0013702722 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= 9.35D-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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987655 -0.156594 -0.002037 0.003301 Ang= -18.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722318. 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) = -231.692410723 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010392 0.000484272 0.000541592 2 1 -0.000155964 0.000093480 -0.000028858 3 1 0.000087381 0.000196029 0.000029541 4 6 0.001139573 0.001645304 -0.000498798 5 1 0.000053105 -0.000220134 -0.000109489 6 6 -0.001195511 -0.001858250 -0.000617607 7 1 0.000822738 0.000944114 0.000488732 8 6 0.001497650 0.001842635 0.000289536 9 1 -0.001040072 -0.001273739 -0.000770917 10 6 -0.001238463 -0.000990045 0.001181431 11 1 -0.000104318 0.000296504 -0.000068045 12 6 0.000025147 -0.000563368 -0.000350218 13 1 0.000251674 -0.000054749 -0.000072459 14 1 -0.000081128 -0.000221040 -0.000134913 15 1 -0.000878658 0.000168231 -0.000251495 16 1 0.000827240 -0.000489245 0.000371966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858250 RMS 0.000757500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795379 RMS 0.000620007 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.43D-04 DEPred=-7.24D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 4.5096D+00 2.7536D+00 Trust test= 7.50D-01 RLast= 9.18D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00237 0.01263 0.01295 0.02640 Eigenvalues --- 0.02682 0.02683 0.02685 0.02741 0.04332 Eigenvalues --- 0.05205 0.05953 0.06441 0.09546 0.09613 Eigenvalues --- 0.12863 0.13222 0.15967 0.15998 0.16000 Eigenvalues --- 0.16000 0.16058 0.16174 0.21047 0.21982 Eigenvalues --- 0.22004 0.24577 0.28509 0.32483 0.34594 Eigenvalues --- 0.37212 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37445 0.39098 0.43832 Eigenvalues --- 0.53930 0.61888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.34230851D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92115 -0.16802 0.24688 Iteration 1 RMS(Cart)= 0.04400907 RMS(Int)= 0.00071421 Iteration 2 RMS(Cart)= 0.00098360 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00017 0.00015 0.00038 0.00053 2.03107 R2 2.02872 -0.00016 -0.00006 -0.00037 -0.00043 2.02829 R3 2.48777 -0.00071 0.00129 -0.00246 -0.00117 2.48660 R4 2.03497 0.00007 0.00010 0.00002 0.00012 2.03509 R5 2.85831 -0.00180 -0.00138 -0.00212 -0.00350 2.85481 R6 2.05197 -0.00079 -0.00091 -0.00071 -0.00162 2.05036 R7 2.93660 -0.00110 -0.00431 -0.00024 -0.00455 2.93206 R8 2.05145 -0.00037 0.00059 -0.00080 -0.00020 2.05125 R9 2.05264 -0.00105 -0.00115 -0.00099 -0.00214 2.05050 R10 2.85641 -0.00107 -0.00052 -0.00129 -0.00181 2.85460 R11 2.05137 -0.00036 0.00067 -0.00087 -0.00020 2.05117 R12 2.03475 0.00018 0.00022 0.00007 0.00029 2.03504 R13 2.48778 -0.00071 0.00121 -0.00239 -0.00118 2.48660 R14 2.03047 0.00023 0.00021 0.00040 0.00061 2.03108 R15 2.02878 -0.00019 -0.00011 -0.00037 -0.00048 2.02830 A1 2.02914 0.00014 -0.00030 0.00105 0.00075 2.02989 A2 2.12643 0.00001 0.00044 -0.00038 0.00007 2.12650 A3 2.12760 -0.00015 -0.00014 -0.00067 -0.00081 2.12679 A4 2.08881 0.00023 -0.00063 -0.00028 -0.00091 2.08790 A5 2.18016 -0.00092 0.00047 -0.00286 -0.00238 2.17778 A6 2.01397 0.00069 0.00016 0.00331 0.00348 2.01745 A7 1.91036 0.00130 0.00249 0.00510 0.00759 1.91794 A8 1.94794 -0.00179 0.00232 -0.00548 -0.00314 1.94479 A9 1.91714 0.00052 -0.00145 0.00329 0.00186 1.91900 A10 1.91057 0.00008 -0.00135 0.00088 -0.00046 1.91011 A11 1.88680 -0.00066 -0.00367 -0.00298 -0.00667 1.88013 A12 1.88995 0.00055 0.00139 -0.00082 0.00057 1.89052 A13 1.91101 0.00007 -0.00204 0.00081 -0.00121 1.90981 A14 1.94619 -0.00178 0.00301 -0.00556 -0.00252 1.94367 A15 1.89323 0.00023 0.00025 -0.00180 -0.00152 1.89171 A16 1.90983 0.00130 0.00264 0.00500 0.00763 1.91746 A17 1.88879 -0.00073 -0.00414 -0.00347 -0.00763 1.88116 A18 1.91385 0.00091 -0.00007 0.00500 0.00495 1.91879 A19 2.01295 0.00077 0.00037 0.00353 0.00388 2.01684 A20 2.18139 -0.00102 0.00010 -0.00325 -0.00317 2.17821 A21 2.08851 0.00026 -0.00046 0.00008 -0.00041 2.08810 A22 2.12610 0.00006 0.00066 -0.00027 0.00038 2.12648 A23 2.12811 -0.00021 -0.00044 -0.00082 -0.00126 2.12685 A24 2.02897 0.00016 -0.00022 0.00108 0.00086 2.02983 D1 -3.14136 -0.00005 -0.00001 -0.00327 -0.00328 3.13855 D2 -0.02498 0.00006 0.00446 0.00516 0.00962 -0.01536 D3 0.00590 -0.00009 -0.00031 -0.00470 -0.00500 0.00090 D4 3.12228 0.00002 0.00416 0.00373 0.00789 3.13017 D5 0.17998 -0.00035 -0.08363 0.00081 -0.08283 0.09714 D6 -1.93778 -0.00017 -0.08519 -0.00016 -0.08535 -2.02313 D7 2.24901 -0.00006 -0.08747 0.00221 -0.08527 2.16374 D8 -2.98586 -0.00026 -0.07932 0.00887 -0.07046 -3.05632 D9 1.17957 -0.00007 -0.08089 0.00790 -0.07297 1.10660 D10 -0.91683 0.00004 -0.08317 0.01028 -0.07289 -0.98972 D11 -1.05378 0.00070 0.00158 0.00740 0.00899 -1.04479 D12 3.11328 0.00018 -0.00234 0.00420 0.00185 3.11514 D13 1.00399 0.00000 -0.00437 0.00264 -0.00172 1.00228 D14 3.11178 0.00018 -0.00218 0.00398 0.00180 3.11358 D15 0.99565 -0.00035 -0.00610 0.00078 -0.00533 0.99032 D16 -1.11364 -0.00052 -0.00813 -0.00078 -0.00890 -1.12254 D17 1.05853 0.00060 0.00219 0.00753 0.00971 1.06824 D18 -1.05760 0.00008 -0.00173 0.00433 0.00258 -1.05502 D19 3.11630 -0.00010 -0.00376 0.00277 -0.00099 3.11531 D20 -1.18456 0.00006 0.08283 -0.00932 0.07350 -1.11106 D21 1.92896 0.00027 0.08706 0.00602 0.09308 2.02204 D22 2.98181 0.00026 0.08158 -0.01009 0.07151 3.05332 D23 -0.18786 0.00046 0.08581 0.00526 0.09109 -0.09677 D24 0.91264 -0.00018 0.08509 -0.01183 0.07325 0.98588 D25 -2.25703 0.00002 0.08931 0.00352 0.09282 -2.16421 D26 0.02471 0.00001 -0.00486 -0.00420 -0.00905 0.01566 D27 -3.11937 -0.00015 -0.00448 -0.00954 -0.01402 -3.13339 D28 3.13711 0.00022 -0.00047 0.01180 0.01133 -3.13475 D29 -0.00697 0.00007 -0.00010 0.00646 0.00636 -0.00061 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.123280 0.001800 NO RMS Displacement 0.043961 0.001200 NO Predicted change in Energy=-9.325659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.230798 -2.807792 -0.209586 2 1 0 -6.261533 -2.626113 -0.454064 3 1 0 -4.879743 -3.812922 -0.345607 4 6 0 -4.444113 -1.851714 0.235954 5 1 0 -3.417356 -2.074157 0.472715 6 6 0 -4.863921 -0.414717 0.438484 7 1 0 -5.928660 -0.312089 0.256746 8 6 0 -4.084822 0.541487 -0.502830 9 1 0 -3.021810 0.459401 -0.301178 10 6 0 -4.531830 1.973454 -0.325250 11 1 0 -5.557033 2.175772 -0.585495 12 6 0 -3.769384 2.948278 0.121807 13 1 0 -2.740041 2.787392 0.385954 14 1 0 -4.138922 3.949438 0.236522 15 1 0 -4.673249 -0.114174 1.463947 16 1 0 -4.253211 0.225523 -1.527512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074798 0.000000 3 H 1.073325 1.824725 0.000000 4 C 1.315852 2.092567 2.091488 0.000000 5 H 2.071794 3.041861 2.414856 1.076924 0.000000 6 C 2.506273 2.764097 3.487527 1.510701 2.201695 7 H 2.633062 2.443515 3.703902 2.138869 3.075415 8 C 3.552031 3.843714 4.429164 2.530277 2.870329 9 H 3.944942 4.476558 4.659037 2.766353 2.678485 10 C 4.833452 4.915738 5.796862 3.867112 4.273401 11 H 5.008358 4.855068 6.031643 4.258405 4.874415 12 C 5.947932 6.133210 6.867692 4.848527 5.046970 13 H 6.153424 6.512493 6.976937 4.944458 4.909271 14 H 6.859400 6.944081 7.819330 5.809174 6.071255 15 H 3.219806 3.537124 4.122846 2.139980 2.530087 16 H 3.448711 3.649311 4.254231 2.731514 3.160394 6 7 8 9 10 6 C 0.000000 7 H 1.085003 0.000000 8 C 1.551578 2.169167 0.000000 9 H 2.168999 3.058799 1.085079 0.000000 10 C 2.529216 2.741088 1.510590 2.138480 0.000000 11 H 2.870465 2.652721 2.201165 3.074756 1.076895 12 C 3.550779 3.912885 2.506455 2.632924 1.315851 13 H 3.842802 4.448682 2.764501 2.443581 2.092561 14 H 4.428573 4.622140 3.487650 3.703703 2.091525 15 H 1.085475 1.752872 2.155076 2.484332 2.753074 16 H 2.155926 2.505940 1.085431 1.753552 2.139702 11 12 13 14 15 11 H 0.000000 12 C 2.071891 0.000000 13 H 3.041913 1.074804 0.000000 14 H 2.415087 1.073331 1.824705 0.000000 15 H 3.197677 3.463658 3.649445 4.278437 0.000000 16 H 2.528007 3.219897 3.537543 4.122186 3.039845 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 -2.959793 0.227672 -0.149415 2 1 0 -2.972880 1.302277 -0.165032 3 1 0 -3.879904 -0.262943 -0.403816 4 6 0 -1.876784 -0.448812 0.168274 5 1 0 -1.904414 -1.525360 0.175213 6 6 0 -0.545985 0.172088 0.522782 7 1 0 -0.643634 1.251579 0.571721 8 6 0 0.547488 -0.201120 -0.512798 9 1 0 0.664819 -1.279470 -0.540932 10 6 0 1.868449 0.450300 -0.177247 11 1 0 1.876804 1.526711 -0.208423 12 6 0 2.965303 -0.199834 0.147871 13 1 0 2.998385 -1.273521 0.183994 14 1 0 3.878225 0.312349 0.385111 15 1 0 -0.223689 -0.175168 1.499406 16 1 0 0.214224 0.121778 -1.494039 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0292196 1.3596028 1.3415012 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 212.9812806540 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997650 0.068508 0.000546 -0.001031 Ang= 7.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692512717 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365776 -0.000182271 -0.000240138 2 1 0.000122225 -0.000010266 -0.000017558 3 1 0.000011645 -0.000042078 -0.000045095 4 6 -0.000126733 0.000934500 0.000708287 5 1 0.000076881 0.000229064 -0.000070709 6 6 0.000040938 -0.001059467 -0.000051937 7 1 0.000171932 -0.000068923 0.000015456 8 6 -0.000000112 0.001021682 0.000212151 9 1 -0.000200882 -0.000139917 -0.000236910 10 6 0.000349431 -0.000756883 -0.000804543 11 1 -0.000117595 -0.000241231 0.000212467 12 6 0.000420200 0.000232510 0.000039482 13 1 -0.000166101 -0.000024726 0.000148064 14 1 -0.000042935 0.000016297 0.000131216 15 1 -0.000112936 -0.000024753 0.000128838 16 1 -0.000060181 0.000116462 -0.000129073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059467 RMS 0.000350284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006808 RMS 0.000214341 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.02D-04 DEPred=-9.33D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 4.6309D+00 8.4734D-01 Trust test= 1.09D+00 RLast= 2.82D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00237 0.01260 0.01410 0.02597 Eigenvalues --- 0.02682 0.02684 0.02727 0.02756 0.04293 Eigenvalues --- 0.05201 0.05889 0.06426 0.09453 0.09577 Eigenvalues --- 0.12855 0.13215 0.15967 0.16000 0.16000 Eigenvalues --- 0.16001 0.16103 0.16308 0.20979 0.21965 Eigenvalues --- 0.21984 0.25010 0.28546 0.31251 0.33615 Eigenvalues --- 0.37185 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37237 0.37422 0.37810 0.43689 Eigenvalues --- 0.53930 0.62363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.31289490D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81043 0.27103 -0.20233 0.12087 Iteration 1 RMS(Cart)= 0.00546319 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 -0.00011 -0.00012 -0.00004 -0.00016 2.03091 R2 2.02829 0.00005 0.00013 -0.00007 0.00005 2.02835 R3 2.48660 0.00041 0.00118 -0.00091 0.00027 2.48687 R4 2.03509 0.00001 -0.00008 0.00011 0.00003 2.03512 R5 2.85481 -0.00101 -0.00083 -0.00214 -0.00298 2.85183 R6 2.05036 -0.00018 -0.00043 -0.00002 -0.00045 2.04991 R7 2.93206 0.00049 -0.00064 0.00180 0.00116 2.93322 R8 2.05125 0.00010 0.00011 0.00015 0.00026 2.05151 R9 2.05050 -0.00023 -0.00050 -0.00008 -0.00059 2.04991 R10 2.85460 -0.00090 -0.00047 -0.00215 -0.00262 2.85198 R11 2.05117 0.00010 0.00016 0.00010 0.00026 2.05142 R12 2.03504 0.00002 -0.00001 0.00005 0.00004 2.03508 R13 2.48660 0.00040 0.00112 -0.00086 0.00025 2.48685 R14 2.03108 -0.00012 -0.00008 -0.00009 -0.00017 2.03092 R15 2.02830 0.00004 0.00009 -0.00004 0.00005 2.02835 A1 2.02989 -0.00001 -0.00032 0.00033 0.00001 2.02989 A2 2.12650 -0.00001 -0.00008 0.00000 -0.00008 2.12642 A3 2.12679 0.00002 0.00040 -0.00032 0.00008 2.12687 A4 2.08790 0.00019 0.00034 0.00033 0.00067 2.08857 A5 2.17778 0.00005 0.00054 -0.00037 0.00016 2.17794 A6 2.01745 -0.00024 -0.00094 0.00001 -0.00093 2.01652 A7 1.91794 0.00008 0.00107 -0.00015 0.00093 1.91887 A8 1.94479 -0.00010 0.00068 -0.00159 -0.00090 1.94389 A9 1.91900 -0.00009 -0.00079 0.00086 0.00008 1.91908 A10 1.91011 -0.00001 -0.00081 0.00081 0.00002 1.91013 A11 1.88013 -0.00005 -0.00020 -0.00056 -0.00077 1.87937 A12 1.89052 0.00016 -0.00002 0.00066 0.00064 1.89116 A13 1.90981 -0.00003 -0.00078 0.00063 -0.00014 1.90966 A14 1.94367 0.00000 0.00067 -0.00114 -0.00045 1.94322 A15 1.89171 0.00010 -0.00002 0.00028 0.00027 1.89198 A16 1.91746 0.00006 0.00114 -0.00021 0.00093 1.91839 A17 1.88116 -0.00006 -0.00025 -0.00081 -0.00107 1.88009 A18 1.91879 -0.00007 -0.00083 0.00126 0.00044 1.91923 A19 2.01684 -0.00021 -0.00099 0.00017 -0.00082 2.01601 A20 2.17821 0.00003 0.00066 -0.00064 0.00002 2.17823 A21 2.08810 0.00018 0.00024 0.00042 0.00066 2.08876 A22 2.12648 -0.00001 -0.00003 -0.00001 -0.00005 2.12644 A23 2.12685 0.00002 0.00034 -0.00031 0.00002 2.12687 A24 2.02983 -0.00001 -0.00030 0.00036 0.00005 2.02988 D1 3.13855 0.00011 -0.00029 0.00502 0.00472 -3.13991 D2 -0.01536 -0.00003 -0.00436 0.00181 -0.00255 -0.01792 D3 0.00090 0.00004 0.00074 0.00172 0.00246 0.00336 D4 3.13017 -0.00010 -0.00334 -0.00148 -0.00482 3.12535 D5 0.09714 0.00011 0.00746 0.00007 0.00753 0.10467 D6 -2.02313 0.00013 0.00727 0.00019 0.00747 -2.01565 D7 2.16374 0.00005 0.00738 -0.00018 0.00720 2.17095 D8 -3.05632 -0.00002 0.00355 -0.00302 0.00053 -3.05579 D9 1.10660 0.00000 0.00336 -0.00289 0.00047 1.10707 D10 -0.98972 -0.00008 0.00347 -0.00327 0.00020 -0.98952 D11 -1.04479 0.00014 0.00099 0.00290 0.00389 -1.04090 D12 3.11514 0.00009 -0.00037 0.00348 0.00312 3.11825 D13 1.00228 0.00011 0.00024 0.00244 0.00268 1.00496 D14 3.11358 0.00011 -0.00027 0.00357 0.00330 3.11688 D15 0.99032 0.00006 -0.00163 0.00416 0.00253 0.99285 D16 -1.12254 0.00008 -0.00102 0.00312 0.00209 -1.12045 D17 1.06824 0.00008 0.00044 0.00341 0.00385 1.07209 D18 -1.05502 0.00002 -0.00092 0.00400 0.00307 -1.05194 D19 3.11531 0.00005 -0.00031 0.00296 0.00264 3.11795 D20 -1.11106 0.00005 -0.00264 0.00355 0.00091 -1.11015 D21 2.02204 -0.00017 -0.00860 -0.00240 -0.01101 2.01103 D22 3.05332 0.00005 -0.00291 0.00366 0.00076 3.05408 D23 -0.09677 -0.00017 -0.00887 -0.00229 -0.01116 -0.10793 D24 0.98588 0.00013 -0.00276 0.00401 0.00124 0.98712 D25 -2.16421 -0.00010 -0.00873 -0.00194 -0.01068 -2.17488 D26 0.01566 -0.00005 0.00409 -0.00199 0.00210 0.01776 D27 -3.13339 0.00023 0.00484 0.00470 0.00954 -3.12385 D28 -3.13475 -0.00028 -0.00212 -0.00817 -0.01029 3.13815 D29 -0.00061 0.00000 -0.00137 -0.00148 -0.00285 -0.00346 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.016052 0.001800 NO RMS Displacement 0.005471 0.001200 NO Predicted change in Energy=-1.320110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.228851 -2.805107 -0.208458 2 1 0 -6.258726 -2.624040 -0.456607 3 1 0 -4.876033 -3.809495 -0.345622 4 6 0 -4.444468 -1.848526 0.240474 5 1 0 -3.417127 -2.068614 0.476964 6 6 0 -4.864586 -0.412721 0.439030 7 1 0 -5.929406 -0.310492 0.258977 8 6 0 -4.086708 0.540435 -0.507385 9 1 0 -3.023440 0.456234 -0.309672 10 6 0 -4.530607 1.972063 -0.331065 11 1 0 -5.556792 2.174370 -0.587510 12 6 0 -3.768566 2.944279 0.122702 13 1 0 -2.741083 2.780597 0.391957 14 1 0 -4.138617 3.944453 0.244383 15 1 0 -4.672760 -0.108835 1.463435 16 1 0 -4.258658 0.222466 -1.530998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074713 0.000000 3 H 1.073354 1.824682 0.000000 4 C 1.315996 2.092577 2.091688 0.000000 5 H 2.072334 3.042160 2.415723 1.076937 0.000000 6 C 2.505083 2.763281 3.486242 1.509125 2.199672 7 H 2.632941 2.443975 3.703803 2.137974 3.074094 8 C 3.547745 3.838508 4.423922 2.528719 2.867824 9 H 3.938328 4.469537 4.650789 2.762951 2.673694 10 C 4.829486 4.911855 5.791886 3.864062 4.268468 11 H 5.004640 4.851246 6.027320 4.255175 4.869721 12 C 5.941174 6.127208 6.859976 4.841662 5.037669 13 H 6.144069 6.504151 6.966445 4.934901 4.896847 14 H 6.852025 6.937677 7.811249 5.801049 6.060662 15 H 3.220923 3.539506 4.124184 2.138755 2.527938 16 H 3.443339 3.641042 4.247702 2.731602 3.160559 6 7 8 9 10 6 C 0.000000 7 H 1.084763 0.000000 8 C 1.552192 2.169544 0.000000 9 H 2.169207 3.058737 1.084768 0.000000 10 C 2.528198 2.741322 1.509203 2.137697 0.000000 11 H 2.868096 2.651400 2.199389 3.073607 1.076916 12 C 3.545529 3.909135 2.505333 2.632970 1.315985 13 H 3.835201 4.442738 2.763667 2.444315 2.092579 14 H 4.421525 4.616460 3.486430 3.703819 2.091679 15 H 1.085610 1.752296 2.156186 2.486658 2.751467 16 H 2.156762 2.505884 1.085566 1.752726 2.138898 11 12 13 14 15 11 H 0.000000 12 C 2.072418 0.000000 13 H 3.042218 1.074715 0.000000 14 H 2.415877 1.073356 1.824676 0.000000 15 H 3.193886 3.454943 3.637067 4.266209 0.000000 16 H 2.526905 3.222295 3.541868 4.125479 3.041031 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 -2.956901 0.227389 -0.147698 2 1 0 -2.970327 1.301961 -0.158732 3 1 0 -3.875863 -0.262472 -0.407762 4 6 0 -1.874034 -0.450072 0.168988 5 1 0 -1.899305 -1.526711 0.167245 6 6 0 -0.544542 0.168923 0.525020 7 1 0 -0.642572 1.247637 0.583978 8 6 0 0.546167 -0.194518 -0.517844 9 1 0 0.661453 -1.272381 -0.558343 10 6 0 1.867287 0.451422 -0.178583 11 1 0 1.875488 1.528142 -0.197439 12 6 0 2.961270 -0.202864 0.148416 13 1 0 2.991133 -1.276656 0.181419 14 1 0 3.872994 0.306170 0.396882 15 1 0 -0.219167 -0.186228 1.497927 16 1 0 0.210687 0.138857 -1.494967 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9710565 1.3623246 1.3446432 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 213.0733835715 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003602 -0.000077 0.000026 Ang= -0.41 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) = -231.692524049 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110291 -0.000138059 -0.000205462 2 1 0.000035015 -0.000012249 0.000067462 3 1 -0.000013503 -0.000035722 0.000039515 4 6 0.000089529 0.000256345 0.000004081 5 1 -0.000012412 0.000023656 0.000121914 6 6 -0.000023616 -0.000308929 0.000197941 7 1 0.000004511 -0.000054967 -0.000080848 8 6 0.000069567 0.000381520 -0.000168997 9 1 0.000015613 -0.000114135 -0.000099687 10 6 -0.000016567 -0.000293139 0.000212796 11 1 0.000035074 0.000000926 -0.000179498 12 6 0.000077770 0.000118476 0.000312753 13 1 -0.000020020 0.000020498 -0.000121722 14 1 0.000030447 0.000047218 -0.000090883 15 1 -0.000026450 0.000090929 -0.000004379 16 1 -0.000134666 0.000017632 -0.000004986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381520 RMS 0.000133539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224091 RMS 0.000071433 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.13D-05 DEPred=-1.32D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 4.6309D+00 9.0265D-02 Trust test= 8.58D-01 RLast= 3.01D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00237 0.01261 0.01713 0.02123 Eigenvalues --- 0.02681 0.02683 0.02727 0.03720 0.04275 Eigenvalues --- 0.05202 0.05891 0.06418 0.09305 0.09575 Eigenvalues --- 0.12852 0.13204 0.15962 0.15997 0.16000 Eigenvalues --- 0.16000 0.16072 0.16261 0.20433 0.21959 Eigenvalues --- 0.21976 0.24994 0.28387 0.29473 0.33537 Eigenvalues --- 0.37170 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37249 0.37729 0.43770 Eigenvalues --- 0.53930 0.61819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.33467048D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80636 0.21633 0.05101 -0.08577 0.01207 Iteration 1 RMS(Cart)= 0.00749887 RMS(Int)= 0.00001985 Iteration 2 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00005 -0.00001 -0.00014 -0.00015 2.03076 R2 2.02835 0.00002 0.00002 0.00005 0.00007 2.02842 R3 2.48687 0.00022 0.00019 0.00015 0.00034 2.48721 R4 2.03512 0.00001 -0.00007 0.00007 0.00001 2.03512 R5 2.85183 -0.00010 -0.00010 -0.00114 -0.00124 2.85060 R6 2.04991 0.00000 -0.00018 0.00002 -0.00016 2.04975 R7 2.93322 0.00022 -0.00015 0.00126 0.00111 2.93433 R8 2.05151 0.00002 -0.00017 0.00025 0.00008 2.05158 R9 2.04991 0.00001 -0.00021 0.00001 -0.00020 2.04971 R10 2.85198 -0.00012 0.00008 -0.00124 -0.00116 2.85082 R11 2.05142 0.00002 -0.00016 0.00024 0.00009 2.05151 R12 2.03508 0.00001 -0.00003 0.00004 0.00002 2.03509 R13 2.48685 0.00022 0.00018 0.00016 0.00033 2.48718 R14 2.03092 -0.00005 0.00002 -0.00017 -0.00015 2.03076 R15 2.02835 0.00002 0.00001 0.00006 0.00006 2.02841 A1 2.02989 0.00000 -0.00002 0.00004 0.00002 2.02991 A2 2.12642 -0.00002 -0.00015 -0.00005 -0.00019 2.12623 A3 2.12687 0.00002 0.00017 0.00000 0.00017 2.12704 A4 2.08857 0.00001 0.00013 0.00021 0.00033 2.08890 A5 2.17794 0.00009 -0.00016 0.00052 0.00036 2.17830 A6 2.01652 -0.00010 0.00003 -0.00071 -0.00068 2.01584 A7 1.91887 0.00002 0.00095 -0.00015 0.00080 1.91967 A8 1.94389 0.00004 -0.00046 -0.00007 -0.00053 1.94337 A9 1.91908 -0.00001 0.00013 0.00013 0.00026 1.91934 A10 1.91013 -0.00004 -0.00023 -0.00001 -0.00024 1.90989 A11 1.87937 0.00002 0.00003 -0.00003 -0.00001 1.87936 A12 1.89116 -0.00003 -0.00042 0.00014 -0.00028 1.89087 A13 1.90966 -0.00003 -0.00011 -0.00010 -0.00020 1.90946 A14 1.94322 0.00003 -0.00065 0.00017 -0.00048 1.94274 A15 1.89198 -0.00004 -0.00035 -0.00008 -0.00043 1.89154 A16 1.91839 0.00002 0.00096 -0.00012 0.00084 1.91923 A17 1.88009 0.00001 0.00004 -0.00031 -0.00027 1.87981 A18 1.91923 0.00001 0.00012 0.00042 0.00054 1.91976 A19 2.01601 -0.00007 -0.00002 -0.00053 -0.00055 2.01546 A20 2.17823 0.00007 -0.00006 0.00034 0.00027 2.17851 A21 2.08876 0.00001 0.00009 0.00023 0.00031 2.08907 A22 2.12644 -0.00002 -0.00013 -0.00007 -0.00020 2.12623 A23 2.12687 0.00002 0.00015 0.00002 0.00017 2.12704 A24 2.02988 0.00000 -0.00002 0.00005 0.00003 2.02991 D1 -3.13991 -0.00007 -0.00158 -0.00048 -0.00206 3.14121 D2 -0.01792 -0.00003 -0.00212 0.00056 -0.00156 -0.01948 D3 0.00336 0.00002 -0.00064 0.00078 0.00014 0.00349 D4 3.12535 0.00007 -0.00119 0.00183 0.00064 3.12599 D5 0.10467 -0.00001 0.01370 -0.00137 0.01233 0.11700 D6 -2.01565 0.00001 0.01364 -0.00120 0.01244 -2.00321 D7 2.17095 0.00002 0.01438 -0.00143 0.01296 2.18391 D8 -3.05579 0.00003 0.01317 -0.00035 0.01282 -3.04298 D9 1.10707 0.00005 0.01311 -0.00019 0.01293 1.12000 D10 -0.98952 0.00007 0.01386 -0.00041 0.01345 -0.97607 D11 -1.04090 0.00010 0.00077 0.00337 0.00413 -1.03676 D12 3.11825 0.00008 0.00006 0.00347 0.00353 3.12178 D13 1.00496 0.00007 0.00055 0.00290 0.00345 1.00841 D14 3.11688 0.00008 0.00003 0.00361 0.00364 3.12052 D15 0.99285 0.00006 -0.00068 0.00372 0.00304 0.99588 D16 -1.12045 0.00005 -0.00019 0.00314 0.00296 -1.11749 D17 1.07209 0.00009 0.00036 0.00358 0.00394 1.07604 D18 -1.05194 0.00007 -0.00035 0.00369 0.00334 -1.04860 D19 3.11795 0.00006 0.00015 0.00311 0.00326 3.12121 D20 -1.11015 -0.00007 -0.01336 -0.00190 -0.01526 -1.12542 D21 2.01103 0.00002 -0.01319 -0.00009 -0.01328 1.99775 D22 3.05408 -0.00006 -0.01346 -0.00181 -0.01526 3.03881 D23 -0.10793 0.00002 -0.01329 0.00001 -0.01328 -0.12121 D24 0.98712 -0.00009 -0.01414 -0.00162 -0.01576 0.97136 D25 -2.17488 0.00000 -0.01398 0.00020 -0.01378 -2.18866 D26 0.01776 0.00005 0.00222 -0.00070 0.00152 0.01928 D27 -3.12385 -0.00013 0.00044 -0.00275 -0.00230 -3.12616 D28 3.13815 0.00014 0.00240 0.00118 0.00357 -3.14147 D29 -0.00346 -0.00004 0.00062 -0.00087 -0.00025 -0.00371 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.023220 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-5.216370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.225621 -2.802703 -0.210588 2 1 0 -6.253941 -2.621045 -0.464346 3 1 0 -4.872685 -3.807381 -0.345593 4 6 0 -4.443783 -1.846743 0.244588 5 1 0 -3.418299 -2.067315 0.488579 6 6 0 -4.863858 -0.411377 0.441421 7 1 0 -5.929481 -0.309581 0.266459 8 6 0 -4.090731 0.539643 -0.511978 9 1 0 -3.026346 0.453226 -0.321959 10 6 0 -4.531165 1.971466 -0.333822 11 1 0 -5.554869 2.177425 -0.597221 12 6 0 -3.768913 2.940393 0.127079 13 1 0 -2.743086 2.773225 0.400154 14 1 0 -4.136170 3.941753 0.247770 15 1 0 -4.666804 -0.104256 1.463910 16 1 0 -4.270674 0.220336 -1.533848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074632 0.000000 3 H 1.073391 1.824655 0.000000 4 C 1.316175 2.092559 2.091978 0.000000 5 H 2.072691 3.042294 2.416384 1.076941 0.000000 6 C 2.504881 2.763219 3.486016 1.508470 2.198635 7 H 2.634132 2.445857 3.704866 2.137907 3.073272 8 C 3.542610 3.830365 4.419926 2.528216 2.872195 9 H 3.930686 4.459685 4.643522 2.760428 2.676514 10 C 4.825986 4.906745 5.788941 3.862760 4.269258 11 H 5.005953 4.850946 6.028814 4.258766 4.874598 12 C 5.934574 6.120028 6.853771 4.835900 5.032966 13 H 6.134082 6.493968 6.956702 4.925513 4.888206 14 H 6.847239 6.932704 7.806639 5.796665 6.056585 15 H 3.224568 3.545618 4.126721 2.138398 2.522625 16 H 3.435361 3.626380 4.242272 2.732329 3.170189 6 7 8 9 10 6 C 0.000000 7 H 1.084678 0.000000 8 C 1.552782 2.169826 0.000000 9 H 2.169502 3.058807 1.084661 0.000000 10 C 2.527771 2.742042 1.508588 2.137679 0.000000 11 H 2.873703 2.659225 2.198476 3.072793 1.076925 12 C 3.540067 3.905101 2.505107 2.634205 1.316161 13 H 3.826365 4.435615 2.763517 2.446238 2.092550 14 H 4.417779 4.614125 3.486207 3.704878 2.091962 15 H 1.085651 1.752256 2.156525 2.488216 2.749337 16 H 2.156992 2.504707 1.085612 1.752502 2.138778 11 12 13 14 15 11 H 0.000000 12 C 2.072768 0.000000 13 H 3.042344 1.074633 0.000000 14 H 2.416520 1.073390 1.824654 0.000000 15 H 3.200466 3.444301 3.621072 4.258023 0.000000 16 H 2.521235 3.226322 3.548398 4.128099 3.041189 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 -2.953861 0.229477 -0.145393 2 1 0 -2.965823 1.304037 -0.142004 3 1 0 -3.873427 -0.255630 -0.412297 4 6 0 -1.872392 -0.453539 0.164816 5 1 0 -1.899099 -1.530054 0.150536 6 6 0 -0.542894 0.158277 0.530325 7 1 0 -0.640977 1.235212 0.614682 8 6 0 0.544411 -0.180230 -0.525285 9 1 0 0.657238 -1.256821 -0.593916 10 6 0 1.866779 0.454845 -0.173343 11 1 0 1.879637 1.531677 -0.179100 12 6 0 2.957267 -0.208522 0.147686 13 1 0 2.982826 -1.282721 0.164405 14 1 0 3.871017 0.293077 0.403861 15 1 0 -0.213253 -0.219207 1.493384 16 1 0 0.206001 0.178588 -1.492385 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8966351 1.3645317 1.3473357 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 213.1207347843 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009390 -0.000098 0.000152 Ang= -1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692529255 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000040327 -0.000026400 0.000055008 2 1 -0.000012588 0.000012163 -0.000012269 3 1 0.000008355 0.000015989 -0.000012142 4 6 0.000065518 -0.000201062 0.000009667 5 1 -0.000001274 -0.000045441 -0.000000481 6 6 -0.000005575 0.000081374 0.000127693 7 1 -0.000046271 -0.000054346 -0.000118400 8 6 0.000036942 -0.000038754 -0.000035773 9 1 0.000077877 -0.000086660 -0.000015056 10 6 0.000015908 0.000159947 0.000033156 11 1 0.000007009 0.000052237 0.000004267 12 6 -0.000034217 0.000023376 -0.000049153 13 1 0.000015701 -0.000010660 0.000001685 14 1 -0.000009718 -0.000017177 0.000022356 15 1 -0.000039637 0.000070855 -0.000063979 16 1 -0.000118356 0.000064560 0.000053421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201062 RMS 0.000061239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255642 RMS 0.000057099 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.21D-06 DEPred=-5.22D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 4.6309D+00 1.4666D-01 Trust test= 9.98D-01 RLast= 4.89D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00238 0.01262 0.01414 0.01819 Eigenvalues --- 0.02682 0.02697 0.02730 0.03916 0.04275 Eigenvalues --- 0.05207 0.05936 0.06419 0.09355 0.09566 Eigenvalues --- 0.12856 0.13177 0.15962 0.15996 0.16000 Eigenvalues --- 0.16000 0.16127 0.16577 0.21511 0.21957 Eigenvalues --- 0.22016 0.24854 0.28557 0.33084 0.34482 Eigenvalues --- 0.37210 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37672 0.38810 0.44572 Eigenvalues --- 0.53930 0.62410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.35949820D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97788 0.05165 -0.02333 0.00723 -0.01343 Iteration 1 RMS(Cart)= 0.00290000 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00002 -0.00001 0.00000 -0.00001 2.03075 R2 2.02842 -0.00001 0.00001 -0.00002 -0.00001 2.02840 R3 2.48721 -0.00003 0.00003 0.00002 0.00005 2.48726 R4 2.03512 0.00001 -0.00001 0.00005 0.00004 2.03516 R5 2.85060 0.00026 -0.00017 0.00019 0.00002 2.85061 R6 2.04975 0.00006 -0.00005 0.00007 0.00001 2.04976 R7 2.93433 0.00008 0.00005 0.00039 0.00044 2.93478 R8 2.05158 -0.00005 -0.00002 -0.00007 -0.00009 2.05149 R9 2.04971 0.00008 -0.00006 0.00009 0.00003 2.04974 R10 2.85082 0.00020 -0.00013 0.00008 -0.00005 2.85077 R11 2.05151 -0.00005 -0.00002 -0.00007 -0.00009 2.05142 R12 2.03509 0.00000 0.00000 0.00004 0.00003 2.03512 R13 2.48718 -0.00003 0.00003 0.00003 0.00006 2.48724 R14 2.03076 0.00002 0.00000 0.00000 -0.00001 2.03075 R15 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02840 A1 2.02991 0.00001 0.00000 0.00009 0.00009 2.03000 A2 2.12623 0.00000 -0.00003 -0.00003 -0.00006 2.12616 A3 2.12704 -0.00001 0.00003 -0.00005 -0.00002 2.12702 A4 2.08890 -0.00005 0.00006 -0.00011 -0.00005 2.08885 A5 2.17830 0.00002 -0.00003 0.00007 0.00004 2.17834 A6 2.01584 0.00004 -0.00003 0.00005 0.00001 2.01585 A7 1.91967 -0.00002 0.00020 0.00029 0.00049 1.92016 A8 1.94337 0.00011 -0.00015 0.00019 0.00003 1.94340 A9 1.91934 -0.00001 0.00004 0.00002 0.00006 1.91940 A10 1.90989 -0.00005 -0.00002 -0.00037 -0.00039 1.90950 A11 1.87936 0.00004 -0.00003 0.00017 0.00014 1.87950 A12 1.89087 -0.00006 -0.00004 -0.00030 -0.00034 1.89053 A13 1.90946 -0.00005 -0.00001 -0.00030 -0.00031 1.90916 A14 1.94274 0.00012 -0.00016 0.00031 0.00015 1.94289 A15 1.89154 -0.00006 -0.00004 -0.00045 -0.00049 1.89106 A16 1.91923 -0.00002 0.00020 0.00037 0.00057 1.91979 A17 1.87981 0.00004 -0.00004 0.00005 0.00001 1.87982 A18 1.91976 -0.00003 0.00005 0.00000 0.00004 1.91981 A19 2.01546 0.00005 -0.00004 0.00020 0.00017 2.01563 A20 2.17851 0.00000 -0.00002 -0.00008 -0.00010 2.17840 A21 2.08907 -0.00005 0.00005 -0.00013 -0.00008 2.08900 A22 2.12623 -0.00001 -0.00003 -0.00005 -0.00008 2.12616 A23 2.12704 0.00000 0.00002 -0.00004 -0.00002 2.12702 A24 2.02991 0.00001 0.00000 0.00009 0.00009 2.03001 D1 3.14121 0.00001 0.00006 0.00018 0.00024 3.14146 D2 -0.01948 0.00001 -0.00051 0.00049 -0.00002 -0.01950 D3 0.00349 -0.00002 0.00003 -0.00043 -0.00040 0.00310 D4 3.12599 -0.00001 -0.00054 -0.00012 -0.00067 3.12532 D5 0.11700 -0.00001 0.00309 -0.00012 0.00297 0.11997 D6 -2.00321 -0.00001 0.00309 0.00003 0.00311 -2.00010 D7 2.18391 0.00001 0.00321 0.00027 0.00348 2.18738 D8 -3.04298 -0.00001 0.00254 0.00017 0.00271 -3.04026 D9 1.12000 0.00000 0.00253 0.00032 0.00285 1.12285 D10 -0.97607 0.00002 0.00265 0.00056 0.00322 -0.97285 D11 -1.03676 0.00007 0.00029 0.00360 0.00390 -1.03287 D12 3.12178 0.00005 0.00015 0.00314 0.00329 3.12507 D13 1.00841 0.00006 0.00022 0.00324 0.00347 1.01187 D14 3.12052 0.00006 0.00015 0.00337 0.00353 3.12405 D15 0.99588 0.00005 0.00001 0.00291 0.00292 0.99881 D16 -1.11749 0.00005 0.00008 0.00301 0.00310 -1.11439 D17 1.07604 0.00008 0.00022 0.00354 0.00377 1.07980 D18 -1.04860 0.00006 0.00008 0.00308 0.00316 -1.04544 D19 3.12121 0.00007 0.00015 0.00319 0.00334 3.12454 D20 -1.12542 0.00001 -0.00245 0.00040 -0.00205 -1.12747 D21 1.99775 0.00001 -0.00321 0.00039 -0.00282 1.99493 D22 3.03881 0.00001 -0.00247 0.00032 -0.00215 3.03666 D23 -0.12121 0.00001 -0.00323 0.00031 -0.00292 -0.12412 D24 0.97136 -0.00001 -0.00258 0.00004 -0.00254 0.96882 D25 -2.18866 -0.00001 -0.00333 0.00003 -0.00331 -2.19197 D26 0.01928 0.00000 0.00050 -0.00003 0.00047 0.01975 D27 -3.12616 0.00002 0.00074 0.00051 0.00125 -3.12491 D28 -3.14147 0.00000 -0.00028 -0.00004 -0.00032 3.14140 D29 -0.00371 0.00002 -0.00005 0.00050 0.00045 -0.00326 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009706 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-1.187473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.223665 -2.802809 -0.210494 2 1 0 -6.251368 -2.621809 -0.467182 3 1 0 -4.869598 -3.807211 -0.344533 4 6 0 -4.443624 -1.846146 0.246364 5 1 0 -3.418623 -2.066012 0.493090 6 6 0 -4.865009 -0.410893 0.441273 7 1 0 -5.930707 -0.309793 0.266321 8 6 0 -4.092846 0.539707 -0.513706 9 1 0 -3.028148 0.451429 -0.326227 10 6 0 -4.531213 1.971990 -0.334357 11 1 0 -5.554677 2.179769 -0.597326 12 6 0 -3.767622 2.939252 0.127910 13 1 0 -2.742083 2.770187 0.400882 14 1 0 -4.133679 3.940812 0.250499 15 1 0 -4.667755 -0.102008 1.463142 16 1 0 -4.275810 0.220601 -1.535051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073384 1.824694 0.000000 4 C 1.316201 2.092543 2.091982 0.000000 5 H 2.072698 3.042281 2.416344 1.076959 0.000000 6 C 2.504934 2.763229 3.486042 1.508478 2.198666 7 H 2.634842 2.446686 3.705541 2.138270 3.073483 8 C 3.541624 3.828390 4.419012 2.528448 2.873671 9 H 3.927309 4.455761 4.639751 2.758675 2.676053 10 C 4.826338 4.907094 5.789109 3.863040 4.269425 11 H 5.008522 4.853604 6.031349 4.260780 4.876309 12 C 5.933451 6.119520 6.852176 4.834361 5.030688 13 H 6.131094 6.491705 6.952995 4.922362 4.884161 14 H 6.846678 6.933085 7.805607 5.795254 6.054097 15 H 3.225587 3.547305 4.127585 2.138411 2.521635 16 H 3.434223 3.622495 4.241838 2.733687 3.174385 6 7 8 9 10 6 C 0.000000 7 H 1.084686 0.000000 8 C 1.553017 2.169753 0.000000 9 H 2.169496 3.058663 1.084676 0.000000 10 C 2.528073 2.743343 1.508564 2.138078 0.000000 11 H 2.875041 2.661804 2.198578 3.073109 1.076942 12 C 3.539199 3.905687 2.505046 2.634829 1.316190 13 H 3.824620 4.435280 2.763344 2.446867 2.092530 14 H 4.416851 4.614889 3.486143 3.705483 2.091972 15 H 1.085603 1.752314 2.156443 2.489266 2.747929 16 H 2.156803 2.502987 1.085564 1.752483 2.138752 11 12 13 14 15 11 H 0.000000 12 C 2.072763 0.000000 13 H 3.042318 1.074629 0.000000 14 H 2.416467 1.073382 1.824696 0.000000 15 H 3.199791 3.441271 3.617474 4.254425 0.000000 16 H 2.520550 3.227190 3.549724 4.128966 3.040865 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 -2.953609 0.228657 -0.144847 2 1 0 -2.965915 1.303202 -0.139786 3 1 0 -3.872771 -0.256402 -0.413202 4 6 0 -1.871909 -0.454441 0.164486 5 1 0 -1.898200 -1.530958 0.148308 6 6 0 -0.542665 0.157267 0.531129 7 1 0 -0.641285 1.233784 0.620179 8 6 0 0.544029 -0.175557 -0.527260 9 1 0 0.654947 -1.251869 -0.603231 10 6 0 1.867315 0.455596 -0.171832 11 1 0 1.882163 1.532435 -0.172424 12 6 0 2.956300 -0.211239 0.147229 13 1 0 2.979780 -1.285546 0.159119 14 1 0 3.870525 0.287527 0.407175 15 1 0 -0.211322 -0.224194 1.491979 16 1 0 0.205316 0.190323 -1.491550 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8792776 1.3648418 1.3477446 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 213.1221290123 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002163 -0.000021 0.000046 Ang= -0.25 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) = -231.692530900 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000070198 0.000026673 0.000026442 2 1 -0.000021673 0.000001313 0.000000393 3 1 -0.000002947 0.000005623 0.000009889 4 6 0.000039620 -0.000205636 -0.000027754 5 1 -0.000015243 -0.000030656 -0.000008236 6 6 0.000020987 0.000221999 0.000102278 7 1 -0.000043688 -0.000103132 -0.000094737 8 6 0.000010344 -0.000193863 -0.000052420 9 1 0.000065791 -0.000012707 -0.000011948 10 6 0.000029843 0.000168022 0.000111044 11 1 0.000020695 0.000033743 0.000001630 12 6 -0.000068245 -0.000024297 -0.000021167 13 1 0.000022616 0.000000825 -0.000006849 14 1 0.000006274 -0.000001580 -0.000014419 15 1 -0.000053762 0.000050922 -0.000026192 16 1 -0.000080808 0.000062752 0.000012046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221999 RMS 0.000071574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212292 RMS 0.000045216 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.65D-06 DEPred=-1.19D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 4.6309D+00 4.3193D-02 Trust test= 1.39D+00 RLast= 1.44D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00245 0.00550 0.01265 0.01760 Eigenvalues --- 0.02682 0.02709 0.02742 0.04105 0.04764 Eigenvalues --- 0.05206 0.05908 0.06426 0.09526 0.10386 Eigenvalues --- 0.12864 0.13911 0.15986 0.15999 0.16000 Eigenvalues --- 0.16023 0.16127 0.16446 0.21388 0.21990 Eigenvalues --- 0.22015 0.25118 0.28562 0.32657 0.34184 Eigenvalues --- 0.37217 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37296 0.37627 0.38404 0.43695 Eigenvalues --- 0.53930 0.63186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.80772854D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45749 -1.34974 -0.12782 0.04441 -0.02434 Iteration 1 RMS(Cart)= 0.00688219 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 0.00002 -0.00001 0.00001 0.00000 2.03075 R2 2.02840 -0.00001 -0.00002 0.00000 -0.00002 2.02838 R3 2.48726 -0.00006 0.00008 -0.00001 0.00006 2.48732 R4 2.03516 -0.00001 0.00005 -0.00004 0.00001 2.03517 R5 2.85061 0.00021 -0.00014 0.00008 -0.00006 2.85055 R6 2.04976 0.00005 -0.00003 0.00005 0.00002 2.04978 R7 2.93478 0.00001 0.00063 0.00031 0.00094 2.93572 R8 2.05149 -0.00002 -0.00013 -0.00006 -0.00019 2.05130 R9 2.04974 0.00006 -0.00002 0.00006 0.00003 2.04977 R10 2.85077 0.00017 -0.00018 0.00003 -0.00015 2.85062 R11 2.05142 -0.00002 -0.00013 -0.00003 -0.00017 2.05125 R12 2.03512 -0.00001 0.00005 -0.00005 0.00001 2.03513 R13 2.48724 -0.00006 0.00008 0.00001 0.00009 2.48733 R14 2.03075 0.00002 -0.00001 0.00001 0.00000 2.03075 R15 2.02840 -0.00001 -0.00003 0.00001 -0.00002 2.02838 A1 2.03000 0.00000 0.00015 -0.00003 0.00012 2.03012 A2 2.12616 0.00000 -0.00011 0.00004 -0.00006 2.12610 A3 2.12702 0.00000 -0.00004 -0.00002 -0.00006 2.12696 A4 2.08885 -0.00004 -0.00008 0.00003 -0.00005 2.08879 A5 2.17834 0.00001 0.00003 0.00002 0.00005 2.17838 A6 2.01585 0.00003 0.00005 -0.00005 0.00000 2.01586 A7 1.92016 -0.00006 0.00096 -0.00076 0.00020 1.92035 A8 1.94340 0.00005 -0.00006 -0.00012 -0.00019 1.94321 A9 1.91940 0.00000 0.00016 0.00006 0.00022 1.91961 A10 1.90950 0.00001 -0.00061 0.00019 -0.00042 1.90908 A11 1.87950 0.00002 0.00006 0.00027 0.00032 1.87982 A12 1.89053 -0.00003 -0.00053 0.00040 -0.00013 1.89040 A13 1.90916 0.00001 -0.00049 0.00025 -0.00024 1.90892 A14 1.94289 0.00005 0.00011 -0.00001 0.00010 1.94298 A15 1.89106 -0.00002 -0.00080 0.00029 -0.00051 1.89055 A16 1.91979 -0.00005 0.00109 -0.00068 0.00040 1.92020 A17 1.87982 0.00003 -0.00018 0.00021 0.00003 1.87986 A18 1.91981 -0.00001 0.00023 -0.00003 0.00020 1.92001 A19 2.01563 0.00003 0.00029 0.00000 0.00029 2.01592 A20 2.17840 0.00001 -0.00020 0.00003 -0.00016 2.17824 A21 2.08900 -0.00004 -0.00010 -0.00003 -0.00013 2.08887 A22 2.12616 0.00000 -0.00012 0.00003 -0.00009 2.12606 A23 2.12702 0.00000 -0.00004 0.00000 -0.00003 2.12699 A24 2.03001 0.00000 0.00016 -0.00004 0.00012 2.03013 D1 3.14146 -0.00001 -0.00004 -0.00021 -0.00025 3.14121 D2 -0.01950 0.00000 0.00008 -0.00068 -0.00060 -0.02010 D3 0.00310 0.00000 -0.00074 0.00103 0.00029 0.00339 D4 3.12532 0.00001 -0.00061 0.00055 -0.00006 3.12526 D5 0.11997 -0.00001 0.00349 -0.00121 0.00228 0.12225 D6 -2.00010 -0.00001 0.00365 -0.00085 0.00280 -1.99731 D7 2.18738 -0.00001 0.00424 -0.00131 0.00294 2.19032 D8 -3.04026 0.00000 0.00361 -0.00166 0.00195 -3.03832 D9 1.12285 0.00000 0.00376 -0.00131 0.00246 1.12531 D10 -0.97285 0.00000 0.00436 -0.00176 0.00260 -0.97025 D11 -1.03287 0.00002 0.00626 0.00362 0.00989 -1.02298 D12 3.12507 0.00005 0.00516 0.00432 0.00948 3.13456 D13 1.01187 0.00004 0.00533 0.00418 0.00950 1.02138 D14 3.12405 0.00005 0.00551 0.00453 0.01004 3.13409 D15 0.99881 0.00008 0.00441 0.00523 0.00964 1.00844 D16 -1.11439 0.00007 0.00457 0.00508 0.00966 -1.10474 D17 1.07980 0.00004 0.00607 0.00388 0.00995 1.08976 D18 -1.04544 0.00006 0.00497 0.00458 0.00955 -1.03589 D19 3.12454 0.00006 0.00514 0.00443 0.00957 3.13412 D20 -1.12747 0.00000 -0.00286 0.00199 -0.00088 -1.12834 D21 1.99493 0.00002 -0.00306 0.00198 -0.00108 1.99385 D22 3.03666 -0.00001 -0.00305 0.00215 -0.00091 3.03576 D23 -0.12412 0.00001 -0.00324 0.00214 -0.00111 -0.12523 D24 0.96882 0.00000 -0.00364 0.00232 -0.00132 0.96751 D25 -2.19197 0.00002 -0.00383 0.00231 -0.00152 -2.19348 D26 0.01975 0.00000 0.00059 -0.00008 0.00051 0.02026 D27 -3.12491 -0.00002 0.00104 -0.00092 0.00012 -3.12479 D28 3.14140 0.00002 0.00040 -0.00009 0.00031 -3.14148 D29 -0.00326 0.00000 0.00084 -0.00093 -0.00009 -0.00335 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018915 0.001800 NO RMS Displacement 0.006885 0.001200 NO Predicted change in Energy=-2.131965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.218717 -2.804222 -0.209787 2 1 0 -6.245811 -2.626510 -0.471165 3 1 0 -4.861244 -3.807860 -0.340379 4 6 0 -4.443427 -1.844624 0.249091 5 1 0 -3.418937 -2.061265 0.500772 6 6 0 -4.869530 -0.410187 0.439453 7 1 0 -5.935065 -0.312439 0.261545 8 6 0 -4.097835 0.540384 -0.516743 9 1 0 -3.032727 0.448106 -0.333460 10 6 0 -4.531190 1.973547 -0.332988 11 1 0 -5.554704 2.185401 -0.592510 12 6 0 -3.763145 2.937243 0.129486 13 1 0 -2.737320 2.764174 0.398847 14 1 0 -4.125622 3.939672 0.255470 15 1 0 -4.675332 -0.097883 1.460758 16 1 0 -4.285819 0.223529 -1.537783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074626 0.000000 3 H 1.073374 1.824751 0.000000 4 C 1.316234 2.092535 2.091971 0.000000 5 H 2.072700 3.042265 2.416274 1.076966 0.000000 6 C 2.504964 2.763234 3.486028 1.508446 2.198644 7 H 2.635202 2.447111 3.705856 2.138394 3.073519 8 C 3.540760 3.826891 4.418271 2.528675 2.874859 9 H 3.920648 4.449285 4.632145 2.754278 2.672460 10 C 4.828555 4.911165 5.790825 3.863282 4.267548 11 H 5.015545 4.862801 6.038512 4.264308 4.877595 12 C 5.932808 6.122072 6.850037 4.831495 5.024083 13 H 6.126564 6.490447 6.946160 4.916731 4.874407 14 H 6.847731 6.938152 7.805154 5.793023 6.047381 15 H 3.226493 3.548618 4.128267 2.138462 2.520906 16 H 3.435280 3.619664 4.244642 2.737703 3.182369 6 7 8 9 10 6 C 0.000000 7 H 1.084698 0.000000 8 C 1.553515 2.169897 0.000000 9 H 2.169771 3.058761 1.084694 0.000000 10 C 2.528503 2.747738 1.508482 2.138308 0.000000 11 H 2.876019 2.667074 2.198702 3.073380 1.076947 12 C 3.539132 3.910896 2.504908 2.635078 1.316240 13 H 3.824203 4.439591 2.763068 2.446979 2.092521 14 H 4.416845 4.621100 3.486007 3.705711 2.091989 15 H 1.085500 1.752448 2.156709 2.493085 2.743925 16 H 2.156798 2.498970 1.085477 1.752447 2.138762 11 12 13 14 15 11 H 0.000000 12 C 2.072735 0.000000 13 H 3.042272 1.074628 0.000000 14 H 2.416364 1.073371 1.824756 0.000000 15 H 3.194149 3.437493 3.615924 4.249324 0.000000 16 H 2.520427 3.227572 3.550107 4.129303 3.040769 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 -2.954171 0.224197 -0.144949 2 1 0 -2.969455 1.298710 -0.141927 3 1 0 -3.872022 -0.264027 -0.412005 4 6 0 -1.870552 -0.455257 0.165829 5 1 0 -1.893911 -1.531880 0.151914 6 6 0 -0.542892 0.160832 0.530746 7 1 0 -0.644651 1.237089 0.619547 8 6 0 0.543652 -0.168561 -0.529598 9 1 0 0.650658 -1.244753 -0.612791 10 6 0 1.868762 0.455835 -0.169413 11 1 0 1.887670 1.532600 -0.163593 12 6 0 2.955021 -0.216869 0.146814 13 1 0 2.974556 -1.291306 0.152085 14 1 0 3.870788 0.277039 0.410539 15 1 0 -0.208780 -0.219529 1.490957 16 1 0 0.206230 0.205001 -1.491294 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8673202 1.3649769 1.3479599 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 213.1185637712 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001303 -0.000009 0.000027 Ang= -0.15 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) = -231.692533730 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000078847 0.000065214 0.000093003 2 1 -0.000017356 -0.000004461 -0.000019314 3 1 -0.000007247 -0.000000479 -0.000004552 4 6 0.000009796 -0.000235895 -0.000097138 5 1 -0.000022855 -0.000018663 -0.000009992 6 6 0.000086407 0.000385434 -0.000075843 7 1 -0.000037157 -0.000097778 -0.000044386 8 6 -0.000075286 -0.000398864 0.000097958 9 1 0.000046526 0.000052567 0.000008188 10 6 0.000048229 0.000226764 0.000136968 11 1 0.000020147 0.000012441 0.000004516 12 6 -0.000092596 -0.000070519 -0.000080435 13 1 0.000019608 0.000009457 0.000010106 14 1 0.000009925 0.000004955 -0.000004785 15 1 -0.000027674 0.000029784 0.000033061 16 1 -0.000039315 0.000040042 -0.000047354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398864 RMS 0.000106266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201180 RMS 0.000049784 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.83D-06 DEPred=-2.13D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 4.6309D+00 8.9803D-02 Trust test= 1.33D+00 RLast= 2.99D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00255 0.00338 0.01266 0.01785 Eigenvalues --- 0.02684 0.02720 0.02753 0.04101 0.04583 Eigenvalues --- 0.05206 0.05903 0.06425 0.09535 0.11112 Eigenvalues --- 0.12863 0.14026 0.15985 0.16000 0.16000 Eigenvalues --- 0.16033 0.16119 0.16667 0.21443 0.22010 Eigenvalues --- 0.22044 0.25008 0.28565 0.32553 0.34182 Eigenvalues --- 0.37216 0.37225 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37288 0.37580 0.38177 0.44836 Eigenvalues --- 0.53933 0.63293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.55966914D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88313 -1.43639 0.26407 0.19054 0.09865 Iteration 1 RMS(Cart)= 0.00511757 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 0.00002 0.00006 -0.00003 0.00004 2.03079 R2 2.02838 0.00000 -0.00004 0.00004 0.00000 2.02838 R3 2.48732 -0.00010 -0.00010 0.00001 -0.00009 2.48724 R4 2.03517 -0.00002 -0.00001 -0.00004 -0.00006 2.03512 R5 2.85055 0.00020 0.00059 0.00004 0.00063 2.85119 R6 2.04978 0.00003 0.00010 -0.00003 0.00007 2.04985 R7 2.93572 -0.00018 0.00015 -0.00049 -0.00034 2.93538 R8 2.05130 0.00003 -0.00017 0.00020 0.00003 2.05132 R9 2.04977 0.00004 0.00013 -0.00005 0.00008 2.04985 R10 2.85062 0.00018 0.00048 0.00008 0.00057 2.85118 R11 2.05125 0.00004 -0.00015 0.00021 0.00006 2.05131 R12 2.03513 -0.00002 -0.00002 -0.00002 -0.00004 2.03510 R13 2.48733 -0.00010 -0.00007 -0.00002 -0.00009 2.48724 R14 2.03075 0.00002 0.00006 -0.00003 0.00004 2.03079 R15 2.02838 0.00000 -0.00003 0.00003 0.00000 2.02838 A1 2.03012 -0.00001 0.00005 -0.00011 -0.00006 2.03005 A2 2.12610 0.00001 0.00004 0.00003 0.00007 2.12617 A3 2.12696 0.00000 -0.00009 0.00009 0.00000 2.12696 A4 2.08879 -0.00002 -0.00018 0.00012 -0.00006 2.08873 A5 2.17838 0.00000 -0.00010 0.00004 -0.00006 2.17833 A6 2.01586 0.00002 0.00028 -0.00015 0.00013 2.01599 A7 1.92035 -0.00007 -0.00042 -0.00027 -0.00069 1.91967 A8 1.94321 0.00002 0.00006 0.00001 0.00007 1.94329 A9 1.91961 0.00001 0.00008 -0.00009 -0.00002 1.91960 A10 1.90908 0.00004 -0.00008 0.00026 0.00018 1.90926 A11 1.87982 0.00001 0.00029 -0.00009 0.00019 1.88002 A12 1.89040 -0.00001 0.00009 0.00018 0.00027 1.89068 A13 1.90892 0.00004 0.00003 0.00030 0.00032 1.90924 A14 1.94298 0.00002 0.00019 0.00009 0.00028 1.94326 A15 1.89055 0.00000 -0.00008 0.00020 0.00012 1.89067 A16 1.92020 -0.00007 -0.00029 -0.00026 -0.00056 1.91964 A17 1.87986 0.00002 0.00021 -0.00009 0.00012 1.87998 A18 1.92001 -0.00002 -0.00004 -0.00024 -0.00028 1.91973 A19 2.01592 0.00000 0.00040 -0.00026 0.00015 2.01607 A20 2.17824 0.00003 -0.00017 0.00016 -0.00001 2.17823 A21 2.08887 -0.00003 -0.00023 0.00010 -0.00012 2.08875 A22 2.12606 0.00001 0.00003 0.00006 0.00009 2.12615 A23 2.12699 0.00000 -0.00007 0.00005 -0.00002 2.12697 A24 2.03013 -0.00002 0.00004 -0.00012 -0.00007 2.03006 D1 3.14121 0.00000 -0.00022 0.00046 0.00024 3.14145 D2 -0.02010 0.00002 0.00019 0.00127 0.00145 -0.01864 D3 0.00339 -0.00001 0.00019 -0.00095 -0.00076 0.00263 D4 3.12526 0.00001 0.00061 -0.00015 0.00046 3.12572 D5 0.12225 0.00000 -0.00393 0.00043 -0.00350 0.11875 D6 -1.99731 -0.00002 -0.00358 0.00027 -0.00331 -2.00062 D7 2.19032 -0.00002 -0.00379 0.00010 -0.00369 2.18663 D8 -3.03832 0.00001 -0.00354 0.00121 -0.00233 -3.04065 D9 1.12531 -0.00001 -0.00319 0.00105 -0.00214 1.12317 D10 -0.97025 -0.00001 -0.00340 0.00087 -0.00252 -0.97277 D11 -1.02298 -0.00003 0.00500 0.00082 0.00582 -1.01716 D12 3.13456 0.00002 0.00522 0.00090 0.00612 3.14068 D13 1.02138 0.00002 0.00521 0.00100 0.00621 1.02759 D14 3.13409 0.00002 0.00554 0.00098 0.00651 3.14060 D15 1.00844 0.00006 0.00577 0.00105 0.00681 1.01526 D16 -1.10474 0.00006 0.00575 0.00115 0.00691 -1.09783 D17 1.08976 -0.00001 0.00519 0.00084 0.00603 1.09578 D18 -1.03589 0.00003 0.00542 0.00091 0.00633 -1.02956 D19 3.13412 0.00003 0.00540 0.00102 0.00642 3.14053 D20 -1.12834 0.00001 0.00469 0.00005 0.00473 -1.12361 D21 1.99385 0.00003 0.00554 0.00055 0.00609 1.99994 D22 3.03576 -0.00002 0.00473 -0.00021 0.00452 3.04027 D23 -0.12523 0.00000 0.00558 0.00030 0.00587 -0.11936 D24 0.96751 0.00001 0.00468 0.00020 0.00488 0.97239 D25 -2.19348 0.00003 0.00553 0.00071 0.00624 -2.18724 D26 0.02026 -0.00001 -0.00046 -0.00076 -0.00121 0.01905 D27 -3.12479 -0.00002 -0.00086 0.00001 -0.00085 -3.12564 D28 -3.14148 0.00001 0.00043 -0.00024 0.00020 -3.14128 D29 -0.00335 0.00000 0.00003 0.00053 0.00056 -0.00278 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016172 0.001800 NO RMS Displacement 0.005113 0.001200 NO Predicted change in Energy=-7.597567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216171 -2.806506 -0.208609 2 1 0 -6.243223 -2.631484 -0.472037 3 1 0 -4.856296 -3.809560 -0.337076 4 6 0 -4.443481 -1.844341 0.249148 5 1 0 -3.418943 -2.058395 0.502713 6 6 0 -4.873356 -0.410357 0.437085 7 1 0 -5.938475 -0.315630 0.254883 8 6 0 -4.100293 0.541198 -0.516734 9 1 0 -3.035231 0.447190 -0.333822 10 6 0 -4.531106 1.975015 -0.329666 11 1 0 -5.555488 2.188527 -0.584277 12 6 0 -3.759349 2.937598 0.128791 13 1 0 -2.732435 2.763118 0.393117 14 1 0 -4.119792 3.940520 0.256687 15 1 0 -4.683890 -0.097141 1.459014 16 1 0 -4.288899 0.227314 -1.538612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073373 1.824731 0.000000 4 C 1.316189 2.092552 2.091927 0.000000 5 H 2.072602 3.042224 2.416156 1.076937 0.000000 6 C 2.505189 2.763412 3.486287 1.508782 2.199012 7 H 2.634580 2.446316 3.705276 2.138224 3.073548 8 C 3.542210 3.828846 4.419606 2.528864 2.874265 9 H 3.919019 4.448432 4.629925 2.752115 2.669266 10 C 4.831864 4.916446 5.793713 3.863959 4.265930 11 H 5.020619 4.870121 6.043759 4.265581 4.876753 12 C 5.935563 6.127422 6.851604 4.832129 5.021518 13 H 6.127947 6.494294 6.945795 4.917020 4.871375 14 H 6.851343 6.944871 7.807607 5.793915 6.044725 15 H 3.225671 3.547305 4.127677 2.138757 2.522126 16 H 3.439885 3.623492 4.249939 2.740755 3.185639 6 7 8 9 10 6 C 0.000000 7 H 1.084735 0.000000 8 C 1.553336 2.169899 0.000000 9 H 2.169881 3.058969 1.084736 0.000000 10 C 2.528841 2.751261 1.508782 2.138202 0.000000 11 H 2.874488 2.668646 2.199055 3.073544 1.076927 12 C 3.541872 3.917650 2.505130 2.634481 1.316191 13 H 3.828371 4.447077 2.763294 2.446150 2.092544 14 H 4.419336 4.628436 3.486251 3.705175 2.091936 15 H 1.085514 1.752614 2.156767 2.495722 2.741632 16 H 2.156755 2.496501 1.085509 1.752583 2.138848 11 12 13 14 15 11 H 0.000000 12 C 2.072604 0.000000 13 H 3.042217 1.074647 0.000000 14 H 2.416179 1.073372 1.824732 0.000000 15 H 3.187318 3.440045 3.622899 4.250470 0.000000 16 H 2.522173 3.225879 3.547458 4.127904 3.040897 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 -2.956029 0.219737 -0.146182 2 1 0 -2.974103 1.294215 -0.151924 3 1 0 -3.872785 -0.272968 -0.408729 4 6 0 -1.870268 -0.454403 0.168479 5 1 0 -1.890918 -1.531128 0.163152 6 6 0 -0.543853 0.168238 0.528152 7 1 0 -0.648642 1.245097 0.605891 8 6 0 0.543991 -0.169203 -0.528059 9 1 0 0.649469 -1.246049 -0.605056 10 6 0 1.870074 0.454510 -0.169018 11 1 0 1.890230 1.531240 -0.164772 12 6 0 2.956065 -0.218832 0.146563 13 1 0 2.974638 -1.293297 0.153238 14 1 0 3.872589 0.274529 0.408683 15 1 0 -0.209714 -0.201617 1.492466 16 1 0 0.209357 0.199698 -1.492560 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8955031 1.3639904 1.3468198 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 213.0930621971 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003022 0.000040 -0.000050 Ang= 0.35 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) = -231.692535149 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000054668 0.000052770 -0.000034326 2 1 -0.000010909 -0.000009580 0.000015121 3 1 -0.000009367 -0.000006027 0.000013607 4 6 -0.000043143 -0.000080486 0.000023749 5 1 0.000001333 0.000005377 -0.000011924 6 6 0.000097632 0.000176902 -0.000122157 7 1 -0.000012370 -0.000027549 -0.000007295 8 6 -0.000094541 -0.000187810 0.000119065 9 1 0.000013153 0.000022559 0.000005710 10 6 0.000057465 0.000076836 0.000001894 11 1 -0.000005539 -0.000009292 0.000009205 12 6 -0.000048886 -0.000043339 0.000004133 13 1 0.000006684 0.000008064 -0.000002483 14 1 0.000007458 0.000005934 -0.000008998 15 1 -0.000002048 -0.000001352 0.000025454 16 1 -0.000011590 0.000016992 -0.000030755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187810 RMS 0.000055640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165175 RMS 0.000024417 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.42D-06 DEPred=-7.60D-07 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.6309D+00 7.3611D-02 Trust test= 1.87D+00 RLast= 2.45D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00228 0.00322 0.01270 0.01838 Eigenvalues --- 0.02686 0.02742 0.02785 0.04201 0.04494 Eigenvalues --- 0.05205 0.05893 0.06422 0.09524 0.10541 Eigenvalues --- 0.12865 0.13563 0.15962 0.15998 0.16000 Eigenvalues --- 0.16000 0.16123 0.16877 0.21449 0.21990 Eigenvalues --- 0.22023 0.25171 0.28477 0.30149 0.33625 Eigenvalues --- 0.37215 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37251 0.37480 0.37782 0.45463 Eigenvalues --- 0.53932 0.61905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.67831444D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03394 0.18026 -0.54897 0.28024 0.05452 Iteration 1 RMS(Cart)= 0.00105528 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00001 0.00000 0.00001 2.03080 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R3 2.48724 -0.00005 -0.00002 -0.00004 -0.00007 2.48717 R4 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R5 2.85119 0.00003 0.00007 0.00014 0.00021 2.85139 R6 2.04985 0.00001 0.00001 0.00002 0.00003 2.04988 R7 2.93538 -0.00017 -0.00002 -0.00042 -0.00044 2.93494 R8 2.05132 0.00002 -0.00001 0.00005 0.00003 2.05136 R9 2.04985 0.00001 0.00001 0.00002 0.00003 2.04989 R10 2.85118 0.00003 0.00006 0.00013 0.00020 2.85138 R11 2.05131 0.00003 -0.00001 0.00005 0.00004 2.05136 R12 2.03510 0.00000 -0.00001 0.00002 0.00000 2.03510 R13 2.48724 -0.00004 -0.00002 -0.00005 -0.00007 2.48717 R14 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R15 2.02838 0.00000 0.00000 0.00001 0.00000 2.02838 A1 2.03005 -0.00001 -0.00001 -0.00004 -0.00005 2.03001 A2 2.12617 0.00000 0.00002 0.00001 0.00003 2.12620 A3 2.12696 0.00000 -0.00001 0.00002 0.00001 2.12697 A4 2.08873 0.00000 -0.00001 0.00002 0.00000 2.08874 A5 2.17833 0.00001 -0.00002 0.00000 -0.00002 2.17830 A6 2.01599 -0.00001 0.00004 -0.00002 0.00002 2.01601 A7 1.91967 -0.00002 -0.00019 -0.00004 -0.00023 1.91944 A8 1.94329 0.00001 -0.00002 0.00010 0.00008 1.94337 A9 1.91960 -0.00001 0.00001 -0.00011 -0.00010 1.91950 A10 1.90926 0.00001 0.00006 0.00003 0.00009 1.90936 A11 1.88002 0.00000 0.00003 0.00000 0.00003 1.88005 A12 1.89068 0.00000 0.00011 0.00002 0.00013 1.89081 A13 1.90924 0.00001 0.00007 0.00006 0.00013 1.90937 A14 1.94326 0.00001 0.00001 0.00010 0.00011 1.94337 A15 1.89067 0.00001 0.00008 0.00004 0.00012 1.89079 A16 1.91964 -0.00002 -0.00017 -0.00004 -0.00020 1.91943 A17 1.87998 0.00001 0.00002 0.00003 0.00005 1.88003 A18 1.91973 -0.00001 -0.00001 -0.00019 -0.00020 1.91953 A19 2.01607 -0.00002 0.00004 -0.00007 -0.00003 2.01603 A20 2.17823 0.00002 -0.00002 0.00005 0.00004 2.17827 A21 2.08875 0.00000 -0.00002 0.00002 -0.00001 2.08874 A22 2.12615 0.00001 0.00002 0.00003 0.00005 2.12620 A23 2.12697 0.00000 -0.00001 0.00001 0.00000 2.12697 A24 2.03006 -0.00001 -0.00001 -0.00004 -0.00005 2.03001 D1 3.14145 -0.00001 -0.00001 -0.00021 -0.00022 3.14122 D2 -0.01864 -0.00002 0.00001 -0.00063 -0.00061 -0.01926 D3 0.00263 0.00002 0.00016 0.00050 0.00066 0.00329 D4 3.12572 0.00001 0.00019 0.00008 0.00027 3.12599 D5 0.11875 0.00001 -0.00130 0.00069 -0.00061 0.11815 D6 -2.00062 0.00000 -0.00123 0.00061 -0.00062 -2.00124 D7 2.18663 0.00000 -0.00137 0.00060 -0.00077 2.18586 D8 -3.04065 0.00000 -0.00127 0.00029 -0.00098 -3.04163 D9 1.12317 -0.00001 -0.00121 0.00021 -0.00100 1.12217 D10 -0.97277 -0.00001 -0.00134 0.00020 -0.00114 -0.97392 D11 -1.01716 -0.00001 0.00079 0.00025 0.00103 -1.01613 D12 3.14068 0.00000 0.00094 0.00019 0.00113 -3.14138 D13 1.02759 0.00001 0.00090 0.00034 0.00123 1.02882 D14 3.14060 0.00000 0.00099 0.00021 0.00121 -3.14138 D15 1.01526 0.00001 0.00115 0.00015 0.00130 1.01656 D16 -1.09783 0.00002 0.00111 0.00030 0.00141 -1.09643 D17 1.09578 -0.00001 0.00086 0.00018 0.00104 1.09683 D18 -1.02956 0.00000 0.00102 0.00012 0.00114 -1.02842 D19 3.14053 0.00001 0.00097 0.00027 0.00124 -3.14141 D20 -1.12361 0.00000 0.00149 -0.00004 0.00145 -1.12216 D21 1.99994 0.00000 0.00164 -0.00030 0.00134 2.00128 D22 3.04027 0.00000 0.00151 -0.00016 0.00135 3.04163 D23 -0.11936 -0.00001 0.00166 -0.00042 0.00125 -0.11811 D24 0.97239 0.00001 0.00159 -0.00005 0.00154 0.97393 D25 -2.18724 0.00001 0.00174 -0.00031 0.00143 -2.18581 D26 0.01905 0.00001 -0.00017 0.00033 0.00016 0.01920 D27 -3.12564 -0.00001 -0.00030 0.00002 -0.00028 -3.12592 D28 -3.14128 0.00000 -0.00001 0.00006 0.00004 -3.14124 D29 -0.00278 -0.00001 -0.00014 -0.00025 -0.00039 -0.00317 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003578 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-1.224332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.215680 -2.806911 -0.208557 2 1 0 -6.242890 -2.632533 -0.471827 3 1 0 -4.855449 -3.809918 -0.336388 4 6 0 -4.443528 -1.844326 0.249125 5 1 0 -3.418882 -2.057812 0.502715 6 6 0 -4.874093 -0.410361 0.436506 7 1 0 -5.939115 -0.316268 0.253308 8 6 0 -4.100687 0.541291 -0.516555 9 1 0 -3.035650 0.447045 -0.333515 10 6 0 -4.531036 1.975288 -0.328967 11 1 0 -5.555682 2.188964 -0.582383 12 6 0 -3.758648 2.937707 0.128673 13 1 0 -2.731431 2.763126 0.391783 14 1 0 -4.118713 3.940744 0.256738 15 1 0 -4.685738 -0.097089 1.458644 16 1 0 -4.289205 0.228119 -1.538693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073374 1.824712 0.000000 4 C 1.316154 2.092546 2.091903 0.000000 5 H 2.072568 3.042213 2.416132 1.076932 0.000000 6 C 2.505243 2.763463 3.486360 1.508892 2.199117 7 H 2.634384 2.446055 3.705087 2.138168 3.073557 8 C 3.542391 3.829386 4.419859 2.528829 2.873866 9 H 3.918721 4.448519 4.629624 2.751722 2.668418 10 C 4.832460 4.917609 5.794300 3.864105 4.265498 11 H 5.021365 4.871479 6.044620 4.265644 4.876316 12 C 5.936101 6.128591 6.851985 4.832329 5.021011 13 H 6.128394 6.495330 6.945977 4.917341 4.870969 14 H 6.852057 6.946288 7.808159 5.794187 6.044248 15 H 3.225451 3.546818 4.127475 2.138794 2.522530 16 H 3.440789 3.624696 4.251108 2.741375 3.185951 6 7 8 9 10 6 C 0.000000 7 H 1.084752 0.000000 8 C 1.553101 2.169772 0.000000 9 H 2.169781 3.058941 1.084754 0.000000 10 C 2.528826 2.751901 1.508886 2.138160 0.000000 11 H 2.873880 2.668630 2.199129 3.073561 1.076930 12 C 3.542391 3.918969 2.505218 2.634339 1.316156 13 H 3.829362 4.448716 2.763420 2.445984 2.092545 14 H 4.419845 4.629905 3.486343 3.705045 2.091908 15 H 1.085533 1.752663 2.156670 2.496139 2.741210 16 H 2.156655 2.495962 1.085532 1.752649 2.138812 11 12 13 14 15 11 H 0.000000 12 C 2.072570 0.000000 13 H 3.042212 1.074653 0.000000 14 H 2.416141 1.073374 1.824711 0.000000 15 H 3.185691 3.440683 3.624684 4.250904 0.000000 16 H 2.522579 3.225440 3.546780 4.127496 3.040892 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 -2.956358 0.218828 -0.146597 2 1 0 -2.975146 1.293292 -0.153876 3 1 0 -3.872986 -0.274818 -0.407820 4 6 0 -1.870249 -0.454158 0.169186 5 1 0 -1.890271 -1.530898 0.165586 6 6 0 -0.544001 0.169898 0.527482 7 1 0 -0.649435 1.246904 0.602500 8 6 0 0.543999 -0.169647 -0.527548 9 1 0 0.649286 -1.246658 -0.602733 10 6 0 1.870316 0.454158 -0.169101 11 1 0 1.890523 1.530892 -0.165322 12 6 0 2.956306 -0.219072 0.146579 13 1 0 2.974897 -1.293541 0.153690 14 1 0 3.872993 0.274364 0.407992 15 1 0 -0.209989 -0.197400 1.492837 16 1 0 0.210054 0.197824 -1.492860 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9031059 1.3638048 1.3465906 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 213.0903146549 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\anti3\anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000793 0.000007 -0.000013 Ang= 0.09 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) = -231.692535274 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 -0.000001352 0.000000736 0.000023845 2 1 0.000001973 -0.000001366 -0.000008110 3 1 -0.000000382 -0.000001005 -0.000007940 4 6 -0.000014291 0.000007693 -0.000017850 5 1 0.000001235 0.000006331 0.000004229 6 6 0.000052919 0.000061462 -0.000055993 7 1 -0.000003451 -0.000009439 0.000004204 8 6 -0.000051390 -0.000068076 0.000055756 9 1 0.000002054 0.000010346 -0.000001497 10 6 0.000020425 -0.000002226 0.000011974 11 1 -0.000003152 -0.000007501 -0.000002705 12 6 -0.000004193 -0.000002954 -0.000013812 13 1 -0.000001423 0.000002124 0.000005747 14 1 0.000001403 0.000002118 0.000003264 15 1 -0.000001298 -0.000001619 0.000015518 16 1 0.000000921 0.000003377 -0.000016630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068076 RMS 0.000021949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081911 RMS 0.000011593 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.26D-07 DEPred=-1.22D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.56D-03 DXMaxT set to 2.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00223 0.00300 0.01277 0.01959 Eigenvalues --- 0.02689 0.02749 0.03063 0.04342 0.04713 Eigenvalues --- 0.05203 0.05924 0.06412 0.08820 0.09577 Eigenvalues --- 0.12861 0.13418 0.15924 0.15994 0.16000 Eigenvalues --- 0.16000 0.16125 0.16612 0.21827 0.21907 Eigenvalues --- 0.22067 0.25086 0.28434 0.29513 0.33689 Eigenvalues --- 0.37059 0.37219 0.37229 0.37230 0.37231 Eigenvalues --- 0.37233 0.37234 0.37333 0.37801 0.42763 Eigenvalues --- 0.53931 0.61592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.74534277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04027 0.04219 -0.18250 0.15403 -0.05398 Iteration 1 RMS(Cart)= 0.00009331 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48717 0.00000 -0.00001 0.00001 -0.00001 2.48716 R4 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 R5 2.85139 -0.00001 0.00007 -0.00005 0.00002 2.85141 R6 2.04988 0.00000 0.00001 0.00001 0.00001 2.04990 R7 2.93494 -0.00008 -0.00012 -0.00016 -0.00028 2.93466 R8 2.05136 0.00001 0.00002 0.00001 0.00003 2.05139 R9 2.04989 0.00000 0.00001 0.00001 0.00001 2.04990 R10 2.85138 -0.00001 0.00007 -0.00004 0.00002 2.85141 R11 2.05136 0.00001 0.00002 0.00001 0.00003 2.05139 R12 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R13 2.48717 0.00000 -0.00002 0.00001 -0.00001 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.03001 0.00000 -0.00001 -0.00002 -0.00003 2.02998 A2 2.12620 0.00000 0.00001 0.00000 0.00002 2.12622 A3 2.12697 0.00000 0.00000 0.00001 0.00002 2.12699 A4 2.08874 0.00000 0.00000 0.00002 0.00002 2.08876 A5 2.17830 0.00001 -0.00001 0.00003 0.00002 2.17832 A6 2.01601 -0.00001 0.00001 -0.00005 -0.00004 2.01596 A7 1.91944 -0.00001 -0.00006 -0.00005 -0.00011 1.91933 A8 1.94337 -0.00001 0.00003 -0.00003 0.00000 1.94337 A9 1.91950 0.00000 -0.00002 -0.00001 -0.00004 1.91946 A10 1.90936 0.00001 0.00004 0.00004 0.00008 1.90944 A11 1.88005 0.00000 -0.00001 -0.00002 -0.00003 1.88002 A12 1.89081 0.00001 0.00002 0.00007 0.00009 1.89090 A13 1.90937 0.00001 0.00004 0.00004 0.00008 1.90945 A14 1.94337 -0.00001 0.00003 -0.00003 0.00000 1.94337 A15 1.89079 0.00001 0.00004 0.00007 0.00011 1.89089 A16 1.91943 0.00000 -0.00006 -0.00004 -0.00011 1.91933 A17 1.88003 0.00000 0.00001 -0.00001 0.00000 1.88002 A18 1.91953 0.00000 -0.00005 -0.00002 -0.00007 1.91946 A19 2.01603 -0.00002 -0.00001 -0.00006 -0.00007 2.01596 A20 2.17827 0.00001 0.00001 0.00004 0.00006 2.17832 A21 2.08874 0.00000 0.00000 0.00002 0.00002 2.08876 A22 2.12620 0.00000 0.00001 0.00001 0.00002 2.12622 A23 2.12697 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.03001 0.00000 -0.00002 -0.00002 -0.00003 2.02998 D1 3.14122 0.00001 0.00005 0.00007 0.00012 3.14134 D2 -0.01926 0.00001 0.00015 0.00006 0.00021 -0.01904 D3 0.00329 -0.00001 -0.00009 -0.00012 -0.00020 0.00308 D4 3.12599 -0.00001 0.00002 -0.00013 -0.00011 3.12589 D5 0.11815 0.00000 -0.00038 0.00032 -0.00006 0.11809 D6 -2.00124 0.00000 -0.00041 0.00032 -0.00009 -2.00133 D7 2.18586 0.00000 -0.00044 0.00026 -0.00018 2.18568 D8 -3.04163 0.00000 -0.00028 0.00032 0.00004 -3.04159 D9 1.12217 0.00000 -0.00031 0.00032 0.00001 1.12218 D10 -0.97392 0.00000 -0.00034 0.00026 -0.00008 -0.97400 D11 -1.01613 -0.00001 -0.00026 0.00011 -0.00015 -1.01627 D12 -3.14138 0.00000 -0.00022 0.00015 -0.00007 -3.14145 D13 1.02882 0.00000 -0.00020 0.00016 -0.00005 1.02878 D14 -3.14138 0.00000 -0.00023 0.00017 -0.00006 -3.14144 D15 1.01656 0.00000 -0.00019 0.00021 0.00002 1.01657 D16 -1.09643 0.00001 -0.00017 0.00021 0.00004 -1.09639 D17 1.09683 -0.00001 -0.00025 0.00012 -0.00013 1.09670 D18 -1.02842 0.00000 -0.00022 0.00017 -0.00005 -1.02847 D19 -3.14141 0.00000 -0.00020 0.00017 -0.00003 -3.14144 D20 -1.12216 0.00000 0.00043 -0.00036 0.00006 -1.12210 D21 2.00128 0.00000 0.00051 -0.00035 0.00017 2.00145 D22 3.04163 0.00000 0.00040 -0.00037 0.00004 3.04166 D23 -0.11811 0.00000 0.00049 -0.00035 0.00014 -0.11798 D24 0.97393 0.00000 0.00046 -0.00031 0.00015 0.97407 D25 -2.18581 0.00000 0.00055 -0.00030 0.00025 -2.18556 D26 0.01920 0.00000 -0.00012 -0.00004 -0.00016 0.01904 D27 -3.12592 0.00000 -0.00003 -0.00001 -0.00004 -3.12596 D28 -3.14124 0.00000 -0.00003 -0.00003 -0.00006 -3.14130 D29 -0.00317 0.00000 0.00006 0.00000 0.00006 -0.00311 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.020399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -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) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.5531 -DE/DX = -0.0001 ! ! R8 R(6,15) 1.0855 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0848 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(8,16) 1.0855 -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) 116.3109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8225 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8663 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6758 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8075 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5086 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9758 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.3468 -DE/DX = 0.0 ! ! A9 A(4,6,15) 109.9791 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.3981 -DE/DX = 0.0 ! ! A11 A(7,6,15) 107.7189 -DE/DX = 0.0 ! ! A12 A(8,6,15) 108.3353 -DE/DX = 0.0 ! ! A13 A(6,8,9) 109.3987 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.3469 -DE/DX = 0.0 ! ! A15 A(6,8,16) 108.3342 -DE/DX = 0.0 ! ! A16 A(9,8,10) 109.9755 -DE/DX = 0.0 ! ! A17 A(9,8,16) 107.7176 -DE/DX = 0.0 ! ! A18 A(10,8,16) 109.981 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.5102 -DE/DX = 0.0 ! ! A20 A(8,10,12) 124.8056 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.6761 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.8223 -DE/DX = 0.0 ! ! A23 A(10,12,14) 121.8666 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.3108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9788 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.1033 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1883 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1062 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7693 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -114.6626 -DE/DX = 0.0 ! ! D7 D(1,4,6,15) 125.2405 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2725 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.2957 -DE/DX = 0.0 ! ! D10 D(5,4,6,15) -55.8013 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -58.2198 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) -179.9877 -DE/DX = 0.0 ! ! D13 D(4,6,8,16) 58.9471 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -179.9876 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) 58.2445 -DE/DX = 0.0 ! ! D16 D(7,6,8,16) -62.8206 -DE/DX = 0.0 ! ! D17 D(15,6,8,9) 62.8436 -DE/DX = 0.0 ! ! D18 D(15,6,8,10) -58.9243 -DE/DX = 0.0 ! ! D19 D(15,6,8,16) -179.9894 -DE/DX = 0.0 ! ! D20 D(6,8,10,11) -64.2951 -DE/DX = 0.0 ! ! D21 D(6,8,10,12) 114.6652 -DE/DX = 0.0 ! ! D22 D(9,8,10,11) 174.2724 -DE/DX = 0.0 ! ! D23 D(9,8,10,12) -6.7673 -DE/DX = 0.0 ! ! D24 D(16,8,10,11) 55.8018 -DE/DX = 0.0 ! ! D25 D(16,8,10,12) -125.2379 -DE/DX = 0.0 ! ! D26 D(8,10,12,13) 1.1003 -DE/DX = 0.0 ! ! D27 D(8,10,12,14) -179.1018 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.9797 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) -0.1818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.215680 -2.806911 -0.208557 2 1 0 -6.242890 -2.632533 -0.471827 3 1 0 -4.855449 -3.809918 -0.336388 4 6 0 -4.443528 -1.844326 0.249125 5 1 0 -3.418882 -2.057812 0.502715 6 6 0 -4.874093 -0.410361 0.436506 7 1 0 -5.939115 -0.316268 0.253308 8 6 0 -4.100687 0.541291 -0.516555 9 1 0 -3.035650 0.447045 -0.333515 10 6 0 -4.531036 1.975288 -0.328967 11 1 0 -5.555682 2.188964 -0.582383 12 6 0 -3.758648 2.937707 0.128673 13 1 0 -2.731431 2.763126 0.391783 14 1 0 -4.118713 3.940744 0.256738 15 1 0 -4.685738 -0.097089 1.458644 16 1 0 -4.289205 0.228119 -1.538693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074653 0.000000 3 H 1.073374 1.824712 0.000000 4 C 1.316154 2.092546 2.091903 0.000000 5 H 2.072568 3.042213 2.416132 1.076932 0.000000 6 C 2.505243 2.763463 3.486360 1.508892 2.199117 7 H 2.634384 2.446055 3.705087 2.138168 3.073557 8 C 3.542391 3.829386 4.419859 2.528829 2.873866 9 H 3.918721 4.448519 4.629624 2.751722 2.668418 10 C 4.832460 4.917609 5.794300 3.864105 4.265498 11 H 5.021365 4.871479 6.044620 4.265644 4.876316 12 C 5.936101 6.128591 6.851985 4.832329 5.021011 13 H 6.128394 6.495330 6.945977 4.917341 4.870969 14 H 6.852057 6.946288 7.808159 5.794187 6.044248 15 H 3.225451 3.546818 4.127475 2.138794 2.522530 16 H 3.440789 3.624696 4.251108 2.741375 3.185951 6 7 8 9 10 6 C 0.000000 7 H 1.084752 0.000000 8 C 1.553101 2.169772 0.000000 9 H 2.169781 3.058941 1.084754 0.000000 10 C 2.528826 2.751901 1.508886 2.138160 0.000000 11 H 2.873880 2.668630 2.199129 3.073561 1.076930 12 C 3.542391 3.918969 2.505218 2.634339 1.316156 13 H 3.829362 4.448716 2.763420 2.445984 2.092545 14 H 4.419845 4.629905 3.486343 3.705045 2.091908 15 H 1.085533 1.752663 2.156670 2.496139 2.741210 16 H 2.156655 2.495962 1.085532 1.752649 2.138812 11 12 13 14 15 11 H 0.000000 12 C 2.072570 0.000000 13 H 3.042212 1.074653 0.000000 14 H 2.416141 1.073374 1.824711 0.000000 15 H 3.185691 3.440683 3.624684 4.250904 0.000000 16 H 2.522579 3.225440 3.546780 4.127496 3.040892 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 -2.956358 0.218828 -0.146597 2 1 0 -2.975146 1.293292 -0.153876 3 1 0 -3.872986 -0.274818 -0.407820 4 6 0 -1.870249 -0.454158 0.169186 5 1 0 -1.890271 -1.530898 0.165586 6 6 0 -0.544001 0.169898 0.527482 7 1 0 -0.649435 1.246904 0.602500 8 6 0 0.543999 -0.169647 -0.527548 9 1 0 0.649286 -1.246658 -0.602733 10 6 0 1.870316 0.454158 -0.169101 11 1 0 1.890523 1.530892 -0.165322 12 6 0 2.956306 -0.219072 0.146579 13 1 0 2.974897 -1.293541 0.153690 14 1 0 3.872993 0.274364 0.407992 15 1 0 -0.209989 -0.197400 1.492837 16 1 0 0.210054 0.197824 -1.492860 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9031059 1.3638048 1.3465906 ********************************************************************** 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 -11.16819 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09907 -1.05402 -0.97641 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52791 -0.49669 -0.48258 Alpha occ. eigenvalues -- -0.46368 -0.37256 -0.35295 Alpha virt. eigenvalues -- 0.18369 0.19660 0.28203 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34214 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43777 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60381 0.60432 0.85535 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94065 0.98694 0.99995 1.01556 1.01845 Alpha virt. eigenvalues -- 1.09462 1.10503 1.11892 1.12369 1.12454 Alpha virt. eigenvalues -- 1.19319 1.21504 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36850 1.39496 1.39598 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62117 1.66278 1.72140 Alpha virt. eigenvalues -- 1.76262 1.81095 1.98568 2.16361 2.22778 Alpha virt. eigenvalues -- 2.52940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195571 0.399801 0.396011 0.544553 -0.040986 -0.080094 2 H 0.399801 0.469527 -0.021666 -0.054804 0.002310 -0.001949 3 H 0.396011 -0.021666 0.466147 -0.051141 -0.002115 0.002628 4 C 0.544553 -0.054804 -0.051141 5.268823 0.398241 0.273841 5 H -0.040986 0.002310 -0.002115 0.398241 0.459299 -0.040140 6 C -0.080094 -0.001949 0.002628 0.273841 -0.040140 5.462806 7 H 0.001784 0.002262 0.000055 -0.049620 0.002210 0.391645 8 C 0.000761 0.000056 -0.000070 -0.082134 -0.000139 0.234676 9 H 0.000182 0.000003 0.000000 -0.000104 0.001403 -0.043493 10 C -0.000055 -0.000001 0.000001 0.004456 -0.000032 -0.082137 11 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 12 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000760 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 0.000951 0.000058 -0.000059 -0.045506 -0.000552 0.382638 16 H 0.000918 0.000062 -0.000010 0.000963 0.000209 -0.049121 7 8 9 10 11 12 1 C 0.001784 0.000761 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 -0.049620 -0.082134 -0.000104 0.004456 -0.000032 -0.000055 5 H 0.002210 -0.000139 0.001403 -0.000032 0.000000 0.000002 6 C 0.391645 0.234676 -0.043493 -0.082137 -0.000139 0.000760 7 H 0.499268 -0.043493 0.002812 -0.000102 0.001402 0.000182 8 C -0.043493 5.462806 0.391648 0.273836 -0.040137 -0.080099 9 H 0.002812 0.391648 0.499266 -0.049623 0.002210 0.001784 10 C -0.000102 0.273836 -0.049623 5.268836 0.398241 0.544554 11 H 0.001402 -0.040137 0.002210 0.398241 0.459292 -0.040984 12 C 0.000182 -0.080099 0.001784 0.544554 -0.040984 5.195570 13 H 0.000003 -0.001949 0.002262 -0.054805 0.002310 0.399802 14 H 0.000000 0.002628 0.000055 -0.051141 -0.002115 0.396010 15 H -0.022575 -0.049122 -0.001043 0.000963 0.000209 0.000918 16 H -0.001045 0.382637 -0.022576 -0.045504 -0.000552 0.000951 13 14 15 16 1 C 0.000000 0.000000 0.000951 0.000918 2 H 0.000000 0.000000 0.000058 0.000062 3 H 0.000000 0.000000 -0.000059 -0.000010 4 C -0.000001 0.000001 -0.045506 0.000963 5 H 0.000000 0.000000 -0.000552 0.000209 6 C 0.000056 -0.000070 0.382638 -0.049121 7 H 0.000003 0.000000 -0.022575 -0.001045 8 C -0.001949 0.002628 -0.049122 0.382637 9 H 0.002262 0.000055 -0.001043 -0.022576 10 C -0.054805 -0.051141 0.000963 -0.045504 11 H 0.002310 -0.002115 0.000209 -0.000552 12 C 0.399802 0.396010 0.000918 0.000951 13 H 0.469527 -0.021667 0.000062 0.000058 14 H -0.021667 0.466148 -0.000010 -0.000059 15 H 0.000062 -0.000010 0.500982 0.003367 16 H 0.000058 -0.000059 0.003367 0.500986 Mulliken charges: 1 1 C -0.419399 2 H 0.204343 3 H 0.210220 4 C -0.207481 5 H 0.220292 6 C -0.451907 7 H 0.215212 8 C -0.451906 9 H 0.215213 10 C -0.207487 11 H 0.220294 12 C -0.419395 13 H 0.204342 14 H 0.210220 15 H 0.228721 16 H 0.228719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004836 4 C 0.012810 6 C -0.007974 8 C -0.007974 10 C 0.012806 12 C -0.004833 Electronic spatial extent (au): = 910.2978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8991 YY= -36.1943 ZZ= -42.0930 XY= -0.0373 XZ= 1.6275 YZ= -0.2381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8679 ZZ= -3.0308 XY= -0.0373 XZ= 1.6275 YZ= -0.2381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0002 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0015 XZZ= 0.0005 YZZ= 0.0004 YYZ= -0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1694 YYYY= -93.2274 ZZZZ= -87.8322 XXXY= 3.9026 XXXZ= 36.2286 YYYX= -1.7125 YYYZ= -0.1249 ZZZX= 1.0246 ZZZY= -1.3288 XXYY= -183.2080 XXZZ= -217.8997 YYZZ= -33.4096 XXYZ= 1.2390 YYXZ= 0.6179 ZZXY= -0.2027 N-N= 2.130903146549D+02 E-N=-9.643553580328D+02 KE= 2.312825278123D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|YD1412|19-Jan-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-5.21 56799958,-2.8069109353,-0.2085570894|H,-6.2428902194,-2.6325333622,-0. 471827047|H,-4.8554489719,-3.8099184576,-0.3363879689|C,-4.443527697,- 1.8443262993,0.2491249096|H,-3.4188822746,-2.0578117837,0.5027146701|C ,-4.874092558,-0.4103606783,0.4365064664|H,-5.9391147192,-0.316267639, 0.2533077517|C,-4.1006873277,0.5412914374,-0.5165551858|H,-3.035649707 5,0.4470451728,-0.333515499|C,-4.5310356775,1.9752882363,-0.3289674794 |H,-5.5556821408,2.188963693,-0.5823833394|C,-3.7586483573,2.937706589 3,0.1286732644|H,-2.7314314282,2.7631260177,0.3917830097|H,-4.11871286 17,3.9407438639,0.2567382489|H,-4.6857381407,-0.0970886024,1.458643674 3|H,-4.2892045026,0.2281193172,-1.5386925661||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6925353|RMSD=4.365e-009|RMSF=2.195e-005|Dipole=-0.0 000233,0.0000008,0.0000231|Quadrupole=1.6497466,0.2925113,-1.9422579,- 0.5390003,1.3724185,0.9228082|PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 19 16:05:34 2015.