Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4112. 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 31-Oct-2013 ****************************************** %chk=H:\Y3C Physical\part1\lkbgauche1attempt.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 -4.22555 -3.0879 3.38522 H -4.62459 -2.28019 2.75708 H -4.90869 -3.43408 4.1724 C -2.99022 -3.61474 3.20364 H -2.71165 -3.96501 4.22722 C -1.72081 -2.96426 2.62305 H -1.09036 -3.76977 2.17394 H -1.14938 -2.50251 3.46463 C -2.08602 -1.90516 1.56639 H -2.62998 -2.41542 0.73467 H -1.13774 -1.48161 1.15485 C -2.95521 -0.79497 2.18575 C -3.82366 -1.02487 3.16094 H -2.79749 0.20259 1.75426 H -4.44354 -0.23313 3.60262 H -3.98137 -2.02243 3.59242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.1171 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.1171 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.1171 estimate D2E/DX2 ! ! R10 R(9,11) 1.1171 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 103.0867 estimate D2E/DX2 ! ! A5 A(1,4,6) 129.62 estimate D2E/DX2 ! ! A6 A(5,4,6) 105.8026 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.191 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.1922 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.7128 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.193 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.7248 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.7282 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.191 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.1922 estimate D2E/DX2 ! ! A15 A(6,9,12) 110.7128 estimate D2E/DX2 ! ! A16 A(10,9,11) 108.193 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.7248 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.7282 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 151.8914 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.1526 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -28.11 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -151.8487 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -152.5696 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.4345 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -31.07 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 84.7608 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -32.2352 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -153.7397 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -61.4996 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -178.4955 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 58.495 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -58.501 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 179.9945 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 178.5021 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 61.5062 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -59.9983 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -33.04 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 146.9613 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 86.9545 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -93.0442 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -153.0383 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 26.963 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -4.225546 -3.087902 3.385220 2 1 0 -4.624594 -2.280194 2.757081 3 1 0 -4.908694 -3.434084 4.172398 4 6 0 -2.990217 -3.614737 3.203639 5 1 0 -2.711648 -3.965007 4.227218 6 6 0 -1.720808 -2.964263 2.623049 7 1 0 -1.090356 -3.769775 2.173941 8 1 0 -1.149382 -2.502510 3.464630 9 6 0 -2.086021 -1.905160 1.566393 10 1 0 -2.629976 -2.415421 0.734671 11 1 0 -1.137738 -1.481612 1.154848 12 6 0 -2.955207 -0.794973 2.185747 13 6 0 -3.823657 -1.024872 3.160936 14 1 0 -2.797491 0.202589 1.754264 15 1 0 -4.443539 -0.233134 3.602622 16 1 0 -3.981370 -2.022433 3.592422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 1.941690 2.942662 2.260950 1.117140 0.000000 6 C 2.621051 2.986284 3.575449 1.540000 2.134622 7 H 3.429514 3.879400 4.322757 2.166514 2.623480 8 H 3.132375 3.553470 3.937155 2.166526 2.271809 9 C 3.047060 2.828912 4.134773 2.533929 3.422625 10 H 3.165989 2.843753 4.248317 2.768381 3.821749 11 H 4.133919 3.919572 5.209401 3.489906 4.252517 12 C 2.882711 2.306330 3.837682 2.998066 3.778365 13 C 2.113743 1.542865 2.829251 2.721001 3.319324 14 H 3.940392 3.241629 4.850767 4.087764 4.846827 15 H 2.871321 2.222200 3.284371 3.702239 4.161303 16 H 1.112555 1.085344 1.785794 1.915455 2.405983 6 7 8 9 10 6 C 0.000000 7 H 1.117146 0.000000 8 H 1.117140 1.809785 0.000000 9 C 1.540000 2.199375 2.199413 0.000000 10 H 2.166514 2.505235 3.106834 1.117146 0.000000 11 H 2.166526 2.505291 2.525363 1.117140 1.809785 12 C 2.533929 3.511019 2.795036 1.540000 2.199375 13 C 2.910762 3.997447 3.070405 2.517311 3.040603 14 H 3.455863 4.343975 3.599885 2.232508 2.814535 15 H 3.978932 5.078661 4.002571 3.535505 4.034418 16 H 2.633794 3.663776 2.875232 2.776850 3.185506 11 12 13 14 15 11 H 0.000000 12 C 2.199413 0.000000 13 C 3.383365 1.325916 0.000000 14 H 2.439388 1.098263 2.130353 0.000000 15 H 4.298676 2.130336 1.098267 2.513117 0.000000 16 H 3.784243 2.130353 1.098263 3.119474 1.848052 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 1.530746 0.575054 0.365034 2 1 0 0.771265 1.227468 0.816403 3 1 0 2.500945 1.058328 0.187997 4 6 0 1.290192 -0.721347 0.051913 5 1 0 1.987671 -0.909367 -0.800245 6 6 0 -0.033265 -1.410228 -0.329538 7 1 0 0.035335 -2.485363 -0.033912 8 1 0 -0.145071 -1.360265 -1.439946 9 6 0 -1.223760 -0.727732 0.369405 10 1 0 -1.083128 -0.825979 1.473300 11 1 0 -2.155241 -1.275650 0.086329 12 6 0 -1.317986 0.754354 -0.038203 13 6 0 -0.250269 1.492362 -0.309088 14 1 0 -2.341182 1.150506 -0.086321 15 1 0 -0.317466 2.549331 -0.599759 16 1 0 0.772927 1.096209 -0.260974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6718641 4.1069770 2.4332982 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 234.2850429252 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= 6.36D-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=4724484. 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) = -231.397998565 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.9991 ********************************************************************** 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 -- -11.18192 -11.18086 -11.17977 -11.17810 -11.16328 Alpha occ. eigenvalues -- -11.14620 -1.16104 -1.04371 -1.01766 -0.86246 Alpha occ. eigenvalues -- -0.84025 -0.69667 -0.67602 -0.62875 -0.61897 Alpha occ. eigenvalues -- -0.58820 -0.55317 -0.50711 -0.49978 -0.48182 Alpha occ. eigenvalues -- -0.43844 -0.34829 -0.27920 Alpha virt. eigenvalues -- 0.13370 0.17063 0.24827 0.29537 0.31438 Alpha virt. eigenvalues -- 0.31965 0.34109 0.35190 0.35951 0.38084 Alpha virt. eigenvalues -- 0.40000 0.42000 0.45963 0.47798 0.51374 Alpha virt. eigenvalues -- 0.58572 0.66330 0.84497 0.91171 0.95393 Alpha virt. eigenvalues -- 0.96012 0.99799 1.02745 1.03494 1.06052 Alpha virt. eigenvalues -- 1.08587 1.11751 1.12250 1.15390 1.19935 Alpha virt. eigenvalues -- 1.21413 1.25607 1.28987 1.29806 1.31434 Alpha virt. eigenvalues -- 1.34043 1.34905 1.36344 1.38783 1.40770 Alpha virt. eigenvalues -- 1.41379 1.46857 1.52663 1.64078 1.68461 Alpha virt. eigenvalues -- 1.79121 1.99982 2.07281 2.23039 2.48045 Alpha virt. eigenvalues -- 2.60226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.268518 0.493662 0.370178 0.521854 -0.090600 -0.074087 2 H 0.493662 0.579056 -0.025385 -0.030536 0.005571 -0.002517 3 H 0.370178 -0.025385 0.430079 -0.036207 -0.008870 0.002533 4 C 0.521854 -0.030536 -0.036207 5.392449 0.403261 0.274319 5 H -0.090600 0.005571 -0.008870 0.403261 0.566749 -0.057840 6 C -0.074087 -0.002517 0.002533 0.274319 -0.057840 5.464534 7 H 0.003370 -0.000010 -0.000043 -0.044663 -0.000664 0.380933 8 H -0.002653 -0.000018 -0.000012 -0.052061 -0.000857 0.387755 9 C 0.003642 0.006514 -0.000167 -0.088318 0.004940 0.227300 10 H 0.001563 0.000161 -0.000020 -0.001937 0.000083 -0.045420 11 H -0.000218 -0.000081 0.000002 0.003701 -0.000089 -0.039452 12 C 0.003173 0.000218 0.000434 0.015304 0.000038 -0.093268 13 C -0.383823 -0.142045 0.007638 -0.080187 -0.000238 0.008397 14 H -0.000711 -0.000665 0.000001 -0.000298 -0.000001 0.002467 15 H 0.013429 0.008789 -0.000440 0.001784 -0.000012 -0.000189 16 H -0.431940 -0.204723 0.006359 -0.084022 -0.005050 0.006704 7 8 9 10 11 12 1 C 0.003370 -0.002653 0.003642 0.001563 -0.000218 0.003173 2 H -0.000010 -0.000018 0.006514 0.000161 -0.000081 0.000218 3 H -0.000043 -0.000012 -0.000167 -0.000020 0.000002 0.000434 4 C -0.044663 -0.052061 -0.088318 -0.001937 0.003701 0.015304 5 H -0.000664 -0.000857 0.004940 0.000083 -0.000089 0.000038 6 C 0.380933 0.387755 0.227300 -0.045420 -0.039452 -0.093268 7 H 0.503803 -0.025078 -0.037406 -0.001459 -0.002649 0.003802 8 H -0.025078 0.509164 -0.044274 0.003024 -0.001127 -0.001877 9 C -0.037406 -0.044274 5.470190 0.379631 0.385017 0.280676 10 H -0.001459 0.003024 0.379631 0.500934 -0.022249 -0.043080 11 H -0.002649 -0.001127 0.385017 -0.022249 0.506528 -0.040093 12 C 0.003802 -0.001877 0.280676 -0.043080 -0.040093 5.275736 13 C -0.000686 0.006099 -0.090495 -0.000790 0.002894 0.513947 14 H -0.000047 0.000165 -0.037116 0.001001 -0.002067 0.401103 15 H 0.000004 -0.000103 0.002498 -0.000060 -0.000039 -0.033263 16 H -0.000245 0.002187 -0.006431 0.000938 0.000010 -0.073469 13 14 15 16 1 C -0.383823 -0.000711 0.013429 -0.431940 2 H -0.142045 -0.000665 0.008789 -0.204723 3 H 0.007638 0.000001 -0.000440 0.006359 4 C -0.080187 -0.000298 0.001784 -0.084022 5 H -0.000238 -0.000001 -0.000012 -0.005050 6 C 0.008397 0.002467 -0.000189 0.006704 7 H -0.000686 -0.000047 0.000004 -0.000245 8 H 0.006099 0.000165 -0.000103 0.002187 9 C -0.090495 -0.037116 0.002498 -0.006431 10 H -0.000790 0.001001 -0.000060 0.000938 11 H 0.002894 -0.002067 -0.000039 0.000010 12 C 0.513947 0.401103 -0.033263 -0.073469 13 C 5.820223 -0.038052 0.368413 0.549289 14 H -0.038052 0.444863 -0.003537 0.002769 15 H 0.368413 -0.003537 0.466641 -0.036711 16 H 0.549289 0.002769 -0.036711 0.806925 Mulliken charges: 1 1 C -0.695358 2 H 0.312009 3 H 0.253920 4 C -0.194444 5 H 0.183579 6 C -0.442169 7 H 0.221039 8 H 0.219667 9 C -0.456202 10 H 0.227681 11 H 0.209914 12 C -0.209381 13 C -0.540585 14 H 0.230126 15 H 0.212796 16 H 0.467408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.129429 4 C -0.010865 6 C -0.001464 9 C -0.018607 12 C 0.020745 13 C 0.139620 Electronic spatial extent (au): = 571.7025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4800 Y= 0.6898 Z= -0.5626 Tot= 1.0113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6063 YY= -38.1370 ZZ= -42.0355 XY= 3.2527 XZ= -1.9674 YZ= 0.7824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9867 YY= 1.4559 ZZ= -2.4426 XY= 3.2527 XZ= -1.9674 YZ= 0.7824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5748 YYY= 2.7331 ZZZ= -1.0782 XYY= -0.3639 XXY= 7.0423 XXZ= -3.9490 XZZ= -1.1483 YZZ= -2.3839 YYZ= -1.5992 XYZ= 1.3453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.5003 YYYY= -322.9487 ZZZZ= -84.2747 XXXY= 14.5623 XXXZ= -6.1707 YYYX= 7.2079 YYYZ= -4.0866 ZZZX= -5.6941 ZZZY= 2.1570 XXYY= -116.8093 XXZZ= -82.8636 YYZZ= -73.7181 XXYZ= 2.5221 YYXZ= -0.4818 ZZXY= 2.0400 N-N= 2.342850429252D+02 E-N=-1.006436480125D+03 KE= 2.316137509173D+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 -0.055775359 -0.189389933 -0.073827127 2 1 -0.055950225 -0.109536119 -0.049811643 3 1 0.013880087 0.003668038 -0.009090567 4 6 0.008293978 -0.001805426 0.081198423 5 1 0.002221400 -0.022573191 -0.026172431 6 6 -0.007414114 -0.019674817 -0.012460184 7 1 -0.008581085 0.016747735 0.009092284 8 1 -0.012194956 -0.007025445 -0.015800694 9 6 0.012054147 0.003455255 -0.010191386 10 1 0.009127477 0.011559190 0.013710040 11 1 -0.021344638 -0.003750800 0.004696340 12 6 0.007561601 -0.001087483 -0.006636390 13 6 0.034959197 0.153963379 0.033296465 14 1 -0.010718065 -0.013650046 0.005381836 15 1 0.008728861 -0.002963113 -0.009833014 16 1 0.075151696 0.182062773 0.066448050 ------------------------------------------------------------------- Cartesian Forces: Max 0.189389933 RMS 0.054523012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.634096890 RMS 0.206981069 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.02480 Eigenvalues --- 0.02681 0.02681 0.03069 0.03069 0.04164 Eigenvalues --- 0.04186 0.05231 0.05436 0.08791 0.09018 Eigenvalues --- 0.12530 0.12551 0.13785 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21952 0.21961 Eigenvalues --- 0.22000 0.23556 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.31856 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.53930 0.60481 RFO step: Lambda=-1.62842362D+00 EMin= 2.36824089D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.31172173 RMS(Int)= 0.01567407 Iteration 2 RMS(Cart)= 0.04712400 RMS(Int)= 0.00090632 Iteration 3 RMS(Cart)= 0.00090517 RMS(Int)= 0.00085409 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00085409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.03174 0.00000 -0.00609 -0.00609 2.06933 R2 2.07542 -0.01631 0.00000 -0.00313 -0.00313 2.07229 R3 2.56096 -0.04338 0.00000 -0.00756 -0.00756 2.55340 R4 2.11109 -0.01635 0.00000 -0.00317 -0.00317 2.10792 R5 2.91018 0.17770 0.00000 0.03507 0.03507 2.94525 R6 2.11110 -0.02057 0.00000 -0.00399 -0.00399 2.10711 R7 2.11109 -0.02104 0.00000 -0.00408 -0.00408 2.10701 R8 2.91018 0.13280 0.00000 0.02621 0.02621 2.93639 R9 2.11110 -0.01993 0.00000 -0.00387 -0.00387 2.10723 R10 2.11109 -0.02127 0.00000 -0.00413 -0.00413 2.10696 R11 2.91018 0.19984 0.00000 0.03944 0.03944 2.94962 R12 2.50562 -0.06946 0.00000 -0.01175 -0.01175 2.49387 R13 2.07542 -0.01605 0.00000 -0.00308 -0.00308 2.07233 R14 2.07542 -0.01102 0.00000 -0.00212 -0.00212 2.07331 R15 2.07542 -0.15005 0.00000 -0.02881 -0.02881 2.04661 A1 1.99956 -0.01255 0.00000 -0.00265 -0.00273 1.99682 A2 2.14180 0.03406 0.00000 0.00719 0.00711 2.14891 A3 2.14183 -0.02151 0.00000 -0.00454 -0.00462 2.13721 A4 1.79920 -0.08361 0.00000 -0.01492 -0.01540 1.78380 A5 2.26230 0.63410 0.00000 0.12893 0.12841 2.39071 A6 1.84660 -0.20902 0.00000 -0.04219 -0.04337 1.80324 A7 1.88829 -0.38651 0.00000 -0.08211 -0.08159 1.80670 A8 1.88831 0.06136 0.00000 0.01615 0.01617 1.90448 A9 1.93230 0.51643 0.00000 0.10590 0.10602 2.03833 A10 1.88832 0.06813 0.00000 0.01277 0.01220 1.90052 A11 1.93251 -0.04458 0.00000 -0.00876 -0.00712 1.92540 A12 1.93257 -0.22591 0.00000 -0.04625 -0.04811 1.88446 A13 1.88829 -0.26639 0.00000 -0.05455 -0.05648 1.83181 A14 1.88831 -0.05487 0.00000 -0.01042 -0.00854 1.87977 A15 1.93230 0.57160 0.00000 0.11722 0.11740 2.04971 A16 1.88832 0.07323 0.00000 0.01366 0.01283 1.90115 A17 1.93251 0.05962 0.00000 0.01558 0.01571 1.94822 A18 1.93257 -0.39386 0.00000 -0.08370 -0.08330 1.84927 A19 2.14180 0.57757 0.00000 0.11802 0.11797 2.25977 A20 1.99956 -0.28303 0.00000 -0.05779 -0.05784 1.94171 A21 2.14183 -0.29454 0.00000 -0.06023 -0.06027 2.08156 A22 2.14180 -0.05110 0.00000 -0.01079 -0.01088 2.13092 A23 2.14183 0.08622 0.00000 0.01821 0.01812 2.15995 A24 1.99956 -0.03512 0.00000 -0.00742 -0.00750 1.99205 D1 2.65100 0.16543 0.00000 0.03782 0.03849 2.68949 D2 0.49136 0.05612 0.00000 0.01273 0.01207 0.50342 D3 -0.49061 0.05645 0.00000 0.01296 0.01362 -0.47699 D4 -2.65026 -0.05285 0.00000 -0.01214 -0.01280 -2.66306 D5 -2.66284 0.15574 0.00000 0.03646 0.03715 -2.62569 D6 1.57838 0.24961 0.00000 0.05674 0.05742 1.63580 D7 -0.54227 0.17017 0.00000 0.03805 0.03587 -0.50641 D8 1.47935 -0.02005 0.00000 -0.00289 -0.00166 1.47770 D9 -0.56261 0.07382 0.00000 0.01739 0.01861 -0.54400 D10 -2.68326 -0.00561 0.00000 -0.00130 -0.00294 -2.68621 D11 -1.07337 0.20859 0.00000 0.04825 0.04831 -1.02506 D12 -3.11533 0.29435 0.00000 0.06695 0.06644 -3.04889 D13 1.04720 0.46315 0.00000 0.10465 0.10321 1.15041 D14 1.02093 0.03310 0.00000 0.00894 0.00971 1.03064 D15 -1.02103 0.11886 0.00000 0.02764 0.02783 -0.99320 D16 3.14150 0.28766 0.00000 0.06534 0.06461 -3.07708 D17 3.11545 -0.05876 0.00000 -0.01110 -0.00986 3.10559 D18 1.07349 0.02700 0.00000 0.00760 0.00827 1.08175 D19 -1.04717 0.19580 0.00000 0.04530 0.04504 -1.00212 D20 -0.57666 0.14438 0.00000 0.03259 0.03048 -0.54617 D21 2.56496 0.06575 0.00000 0.01452 0.01232 2.57728 D22 1.51764 0.22389 0.00000 0.05120 0.05223 1.56987 D23 -1.62393 0.14526 0.00000 0.03313 0.03406 -1.58987 D24 -2.67102 0.09664 0.00000 0.02368 0.02490 -2.64612 D25 0.47059 0.01802 0.00000 0.00560 0.00673 0.47733 D26 -3.14157 -0.04165 0.00000 -0.00958 -0.00951 3.13210 D27 0.00003 0.07226 0.00000 0.01636 0.01642 0.01645 D28 0.00000 0.04335 0.00000 0.00996 0.00990 0.00989 D29 -3.14159 0.15725 0.00000 0.03589 0.03583 -3.10576 Item Value Threshold Converged? Maximum Force 0.634097 0.000450 NO RMS Force 0.206981 0.000300 NO Maximum Displacement 1.247566 0.001800 NO RMS Displacement 0.350711 0.001200 NO Predicted change in Energy=-6.044791D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288225 -3.553110 3.453256 2 1 0 -4.887797 -2.827625 2.893522 3 1 0 -4.840982 -4.094267 4.230530 4 6 0 -2.982833 -3.787849 3.195200 5 1 0 -2.609595 -4.153158 4.180847 6 6 0 -1.771936 -2.987991 2.626813 7 1 0 -1.145717 -3.772827 2.141855 8 1 0 -1.199651 -2.541403 3.473116 9 6 0 -2.094736 -1.853784 1.614938 10 1 0 -2.629699 -2.359190 0.777186 11 1 0 -1.126293 -1.452104 1.235597 12 6 0 -2.891827 -0.621369 2.146093 13 6 0 -3.801958 -0.558395 3.099667 14 1 0 -2.598300 0.297067 1.623677 15 1 0 -4.284593 0.385152 3.383416 16 1 0 -4.122106 -1.412634 3.683367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095042 0.000000 3 H 1.096606 1.842326 0.000000 4 C 1.351201 2.154513 2.149073 0.000000 5 H 1.925420 2.933333 2.232716 1.115462 0.000000 6 C 2.708151 3.131364 3.635216 1.558560 2.115256 7 H 3.412244 3.932121 4.256861 2.117725 2.538716 8 H 3.250114 3.744366 4.030429 2.193310 2.255345 9 C 3.328440 3.222473 4.404878 2.650765 3.483689 10 H 3.367121 3.130066 4.452623 2.830648 3.847549 11 H 4.396596 4.334707 5.454316 3.569663 4.262672 12 C 3.500529 3.067591 4.495009 3.336990 4.085757 13 C 3.054472 2.524074 3.854973 3.333087 3.938654 14 H 4.585528 4.076519 5.577555 4.393643 5.132616 15 H 3.938883 3.305418 4.592643 4.375379 4.902833 16 H 2.159209 1.792300 2.829722 2.679160 3.169486 6 7 8 9 10 6 C 0.000000 7 H 1.115034 0.000000 8 H 1.114980 1.814268 0.000000 9 C 1.553871 2.204768 2.174125 0.000000 10 H 2.133604 2.462294 3.057168 1.115100 0.000000 11 H 2.170550 2.491472 2.489667 1.114957 1.814710 12 C 2.661982 3.602860 2.882877 1.560873 2.227697 13 C 3.201174 4.278503 3.292990 2.607117 3.164011 14 H 3.532813 4.352303 3.665182 2.209031 2.788052 15 H 4.273639 5.355633 4.253192 3.596641 4.130680 16 H 3.020158 4.099471 3.139915 2.929717 3.401343 11 12 13 14 15 11 H 0.000000 12 C 2.153191 0.000000 13 C 3.381221 1.319699 0.000000 14 H 2.318839 1.096632 2.087858 0.000000 15 H 4.238337 2.117511 1.097147 2.438857 0.000000 16 H 3.868854 2.122003 1.083017 3.080160 1.829866 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 1.667193 1.089384 0.345985 2 1 0 0.879357 1.560972 0.942672 3 1 0 2.506074 1.751057 0.098977 4 6 0 1.629608 -0.206629 -0.034383 5 1 0 2.255058 -0.199551 -0.957972 6 6 0 0.534946 -1.270145 -0.350231 7 1 0 1.021393 -2.234745 -0.074153 8 1 0 0.330694 -1.269550 -1.446342 9 6 0 -0.822623 -1.119088 0.390514 10 1 0 -0.565490 -1.164237 1.474623 11 1 0 -1.450791 -2.002844 0.130690 12 6 0 -1.688513 0.135898 0.056488 13 6 0 -1.306844 1.347654 -0.300699 14 1 0 -2.759301 -0.088473 0.131804 15 1 0 -2.027872 2.145699 -0.517432 16 1 0 -0.271724 1.639227 -0.428907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6536979 2.9424914 1.9787548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2107732612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978399 -0.010543 -0.038180 -0.202895 Ang= -23.86 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=4723622. 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) = -231.626462894 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0039 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 0.000148834 0.001285086 -0.041288200 2 1 0.004234991 -0.021546655 -0.000399027 3 1 0.013781717 0.006167060 -0.010098348 4 6 -0.002419600 0.038168705 0.100896529 5 1 0.006134349 -0.029986928 -0.029184002 6 6 -0.011427352 -0.006926549 -0.011965076 7 1 -0.003752644 0.020396371 0.006164169 8 1 -0.013473504 -0.014042000 -0.011285901 9 6 -0.000719241 -0.002927660 -0.007749091 10 1 0.007604387 0.017995866 0.009246099 11 1 -0.018109736 -0.009442800 0.002699587 12 6 0.012975872 -0.003237657 -0.011790817 13 6 -0.006523809 0.008513558 0.012895371 14 1 -0.007655565 -0.010500777 0.006576996 15 1 0.009627959 -0.010692793 -0.007670800 16 1 0.009573342 0.016777171 -0.007047490 ------------------------------------------------------------------- Cartesian Forces: Max 0.100896529 RMS 0.020262178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036419551 RMS 0.014318768 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= -2.28D-01 DEPred=-6.04D-01 R= 3.78D-01 Trust test= 3.78D-01 RLast= 3.61D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00284 0.01471 0.02162 Eigenvalues --- 0.02682 0.02705 0.03070 0.03094 0.03567 Eigenvalues --- 0.03937 0.05190 0.05351 0.09815 0.09880 Eigenvalues --- 0.13175 0.13837 0.14483 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16043 0.22041 0.22112 Eigenvalues --- 0.23140 0.28180 0.28518 0.28519 0.31824 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.33703 Eigenvalues --- 0.33866 0.33875 0.33875 0.33875 0.53869 Eigenvalues --- 0.60323 4.52741 RFO step: Lambda=-1.39546505D-01 EMin= 2.36822968D-03 Quartic linear search produced a step of 0.83232. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.23661465 RMS(Int)= 0.01166815 Iteration 2 RMS(Cart)= 0.01682666 RMS(Int)= 0.00165807 Iteration 3 RMS(Cart)= 0.00009852 RMS(Int)= 0.00165611 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00165611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06933 -0.01639 -0.00507 -0.03064 -0.03571 2.03362 R2 2.07229 -0.01715 -0.00261 -0.03667 -0.03928 2.03301 R3 2.55340 -0.02989 -0.00629 -0.03862 -0.04491 2.50849 R4 2.10792 -0.01391 -0.00264 -0.03040 -0.03304 2.07488 R5 2.94525 -0.00670 0.02919 -0.06574 -0.03655 2.90871 R6 2.10711 -0.01914 -0.00332 -0.04235 -0.04567 2.06144 R7 2.10701 -0.02111 -0.00340 -0.04713 -0.05053 2.05648 R8 2.93639 0.00518 0.02182 -0.02163 0.00018 2.93658 R9 2.10723 -0.01875 -0.00322 -0.04154 -0.04476 2.06248 R10 2.10696 -0.02005 -0.00343 -0.04443 -0.04786 2.05910 R11 2.94962 -0.01091 0.03283 -0.08304 -0.05021 2.89941 R12 2.49387 -0.00936 -0.00978 0.00441 -0.00537 2.48850 R13 2.07233 -0.01398 -0.00257 -0.02913 -0.03170 2.04063 R14 2.07331 -0.01542 -0.00176 -0.03396 -0.03572 2.03759 R15 2.04661 -0.01986 -0.02398 -0.00665 -0.03063 2.01598 A1 1.99682 0.00313 -0.00227 0.01481 0.01140 2.00822 A2 2.14891 0.00571 0.00592 0.01367 0.01846 2.16737 A3 2.13721 -0.00907 -0.00385 -0.02982 -0.03479 2.10242 A4 1.78380 0.01700 -0.01282 0.13336 0.11632 1.90012 A5 2.39071 0.00837 0.10688 -0.12251 -0.01978 2.37093 A6 1.80324 -0.00328 -0.03610 0.06994 0.02790 1.83113 A7 1.80670 -0.01430 -0.06791 0.02937 -0.03659 1.77012 A8 1.90448 -0.00772 0.01346 -0.00843 0.00222 1.90670 A9 2.03833 0.03642 0.08824 -0.01096 0.07632 2.11464 A10 1.90052 0.00295 0.01015 -0.02644 -0.01693 1.88360 A11 1.92540 -0.01235 -0.00592 -0.04358 -0.04691 1.87849 A12 1.88446 -0.00643 -0.04005 0.05532 0.01146 1.89591 A13 1.83181 -0.00414 -0.04701 0.07787 0.02756 1.85938 A14 1.87977 -0.00418 -0.00711 -0.00339 -0.00792 1.87185 A15 2.04971 0.02876 0.09772 -0.04922 0.04743 2.09714 A16 1.90115 0.00057 0.01068 -0.03649 -0.02650 1.87466 A17 1.94822 -0.00417 0.01307 -0.00037 0.01018 1.95840 A18 1.84927 -0.01781 -0.06933 0.00854 -0.05994 1.78933 A19 2.25977 0.02784 0.09819 -0.05930 0.03874 2.29851 A20 1.94171 -0.01062 -0.04814 0.04090 -0.00740 1.93432 A21 2.08156 -0.01726 -0.05016 0.01817 -0.03214 2.04943 A22 2.13092 -0.00749 -0.00905 -0.01662 -0.02595 2.10497 A23 2.15995 0.00388 0.01508 -0.00555 0.00925 2.16921 A24 1.99205 0.00353 -0.00624 0.02181 0.01528 2.00734 D1 2.68949 0.02645 0.03203 0.17287 0.20705 2.89654 D2 0.50342 -0.00114 0.01004 -0.02224 -0.01446 0.48897 D3 -0.47699 0.01472 0.01134 0.10378 0.11737 -0.35962 D4 -2.66306 -0.01286 -0.01065 -0.09134 -0.10414 -2.76720 D5 -2.62569 0.02067 0.03092 0.14417 0.17549 -2.45020 D6 1.63580 0.02783 0.04779 0.16337 0.21154 1.84734 D7 -0.50641 0.01597 0.02985 0.10422 0.13133 -0.37508 D8 1.47770 -0.01367 -0.00138 -0.07118 -0.07085 1.40685 D9 -0.54400 -0.00652 0.01549 -0.05198 -0.03480 -0.57880 D10 -2.68621 -0.01838 -0.00245 -0.11113 -0.11501 -2.80122 D11 -1.02506 0.01000 0.04021 0.06992 0.11035 -0.91471 D12 -3.04889 0.01325 0.05530 0.07539 0.13106 -2.91783 D13 1.15041 0.02079 0.08591 0.09931 0.18527 1.33568 D14 1.03064 0.00670 0.00808 0.06760 0.07543 1.10607 D15 -0.99320 0.00995 0.02316 0.07307 0.09615 -0.89706 D16 -3.07708 0.01749 0.05377 0.09699 0.15036 -2.92673 D17 3.10559 -0.00069 -0.00820 0.04381 0.03564 3.14123 D18 1.08175 0.00256 0.00688 0.04929 0.05635 1.13811 D19 -1.00212 0.01010 0.03749 0.07320 0.11056 -0.89156 D20 -0.54617 0.00273 0.02537 0.01726 0.04050 -0.50567 D21 2.57728 -0.00020 0.01025 0.00223 0.01010 2.58738 D22 1.56987 0.01592 0.04347 0.08527 0.12968 1.69955 D23 -1.58987 0.01299 0.02835 0.07025 0.09928 -1.49058 D24 -2.64612 0.00356 0.02072 0.04633 0.06863 -2.57750 D25 0.47733 0.00064 0.00560 0.03130 0.03823 0.51555 D26 3.13210 -0.00153 -0.00791 -0.00820 -0.01592 3.11618 D27 0.01645 0.00305 0.01367 0.00957 0.02341 0.03985 D28 0.00989 0.00149 0.00824 0.00775 0.01581 0.02571 D29 -3.10576 0.00607 0.02982 0.02551 0.05514 -3.05062 Item Value Threshold Converged? Maximum Force 0.036420 0.000450 NO RMS Force 0.014319 0.000300 NO Maximum Displacement 0.829701 0.001800 NO RMS Displacement 0.237405 0.001200 NO Predicted change in Energy=-1.483633D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283620 -3.820237 3.385290 2 1 0 -4.928314 -3.266684 2.724959 3 1 0 -4.790899 -4.430147 4.111975 4 6 0 -2.962739 -3.874772 3.265363 5 1 0 -2.538784 -4.285437 4.191199 6 6 0 -1.866047 -2.953292 2.702030 7 1 0 -1.207625 -3.673873 2.214967 8 1 0 -1.317542 -2.502669 3.526863 9 6 0 -2.200958 -1.845709 1.664768 10 1 0 -2.748080 -2.332962 0.855799 11 1 0 -1.256073 -1.492467 1.252814 12 6 0 -2.873857 -0.543406 2.117866 13 6 0 -3.690839 -0.281116 3.116798 14 1 0 -2.560135 0.285634 1.501131 15 1 0 -4.045124 0.722922 3.287098 16 1 0 -4.005612 -0.999271 3.840159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076145 0.000000 3 H 1.075822 1.815583 0.000000 4 C 1.327435 2.127273 2.089823 0.000000 5 H 1.977462 2.982879 2.258149 1.097978 0.000000 6 C 2.657649 3.078346 3.567044 1.539221 2.108272 7 H 3.294362 3.777488 4.124371 2.055265 2.459976 8 H 3.248638 3.776830 4.015188 2.158175 2.260760 9 C 3.346109 3.252945 4.401812 2.694312 3.528351 10 H 3.311827 3.019771 4.378811 2.868668 3.870512 11 H 4.374015 4.335944 5.412925 3.555058 4.252074 12 C 3.785686 3.464909 4.770563 3.524578 4.291128 13 C 3.598452 3.255534 4.406242 3.669682 4.303041 14 H 4.835146 4.441282 5.833644 4.536913 5.303924 15 H 4.550474 4.124679 5.271691 4.723433 5.307553 16 H 2.870896 2.690021 3.530081 3.112311 3.615758 6 7 8 9 10 6 C 0.000000 7 H 1.090866 0.000000 8 H 1.088240 1.762064 0.000000 9 C 1.553969 2.152119 2.163197 0.000000 10 H 2.138074 2.453239 3.034769 1.091416 0.000000 11 H 2.146231 2.384664 2.489094 1.089629 1.757879 12 C 2.676654 3.547616 2.871603 1.534302 2.193432 13 C 3.262272 4.300052 3.276582 2.603092 3.195463 14 H 3.523430 4.244590 3.663641 2.167581 2.703483 15 H 4.313377 5.341598 4.231032 3.553979 4.114847 16 H 3.113081 4.198032 3.095817 2.950519 3.502360 11 12 13 14 15 11 H 0.000000 12 C 2.065492 0.000000 13 C 3.296952 1.316859 0.000000 14 H 2.218983 1.079857 2.051846 0.000000 15 H 4.101837 2.083880 1.078245 2.363491 0.000000 16 H 3.807567 2.110681 1.066809 3.035035 1.809250 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 1.854713 1.071006 0.398119 2 1 0 1.210532 1.447110 1.173789 3 1 0 2.690912 1.702392 0.154157 4 6 0 1.736282 -0.131278 -0.151944 5 1 0 2.340222 -0.163559 -1.068334 6 6 0 0.586177 -1.123655 -0.400239 7 1 0 1.071666 -2.075883 -0.182180 8 1 0 0.326336 -1.114487 -1.456963 9 6 0 -0.723680 -1.061381 0.433557 10 1 0 -0.424603 -1.072743 1.483134 11 1 0 -1.273255 -1.982384 0.241168 12 6 0 -1.772858 0.019279 0.141180 13 6 0 -1.662616 1.238983 -0.342853 14 1 0 -2.767929 -0.345778 0.347719 15 1 0 -2.538053 1.848644 -0.499488 16 1 0 -0.743937 1.678957 -0.659925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1025766 2.4445051 1.8434090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9107015273 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= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.004836 -0.019374 -0.027399 Ang= -3.89 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=4723490. 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) = -231.655885954 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -0.000068734 -0.003078432 -0.030931374 2 1 0.002153612 0.001357226 -0.000473797 3 1 0.002232267 0.000733943 -0.000652781 4 6 0.001064969 0.040088924 0.073692863 5 1 0.003953062 -0.019710414 -0.019426810 6 6 -0.010225483 -0.010297133 -0.020375417 7 1 0.008017909 0.009590850 -0.000921913 8 1 -0.005031820 -0.005060541 0.001088608 9 6 -0.001286506 -0.002610500 0.003262696 10 1 -0.001348357 0.009082978 0.000179373 11 1 -0.000352144 -0.008858593 -0.002024545 12 6 0.002227260 -0.003659483 -0.002912719 13 6 0.004121940 0.001959360 0.003331772 14 1 -0.005150513 -0.000910909 -0.001180379 15 1 0.001511852 -0.002187236 -0.001820410 16 1 -0.001819315 -0.006440039 -0.000835166 ------------------------------------------------------------------- Cartesian Forces: Max 0.073692863 RMS 0.014407633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026381102 RMS 0.008090524 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 DE= -2.94D-02 DEPred=-1.48D-01 R= 1.98D-01 Trust test= 1.98D-01 RLast= 6.29D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.440 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.75994. Iteration 1 RMS(Cart)= 0.32601075 RMS(Int)= 0.03922306 Iteration 2 RMS(Cart)= 0.08090978 RMS(Int)= 0.00739612 Iteration 3 RMS(Cart)= 0.00399622 RMS(Int)= 0.00691382 Iteration 4 RMS(Cart)= 0.00002298 RMS(Int)= 0.00691380 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00691380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03362 -0.00030 -0.06285 0.00000 -0.06285 1.97077 R2 2.03301 -0.00191 -0.06912 0.00000 -0.06912 1.96389 R3 2.50849 -0.00723 -0.07904 0.00000 -0.07904 2.42945 R4 2.07488 -0.00748 -0.05815 0.00000 -0.05815 2.01673 R5 2.90871 -0.01013 -0.06432 0.00000 -0.06432 2.84439 R6 2.06144 -0.00108 -0.08038 0.00000 -0.08038 1.98106 R7 2.05648 -0.00381 -0.08893 0.00000 -0.08893 1.96755 R8 2.93658 -0.00792 0.00032 0.00000 0.00032 2.93690 R9 2.06248 -0.00351 -0.07877 0.00000 -0.07877 1.98371 R10 2.05910 -0.00241 -0.08423 0.00000 -0.08423 1.97487 R11 2.89941 -0.01094 -0.08837 0.00000 -0.08837 2.81104 R12 2.48850 -0.00318 -0.00945 0.00000 -0.00945 2.47906 R13 2.04063 -0.00152 -0.05579 0.00000 -0.05579 1.98484 R14 2.03759 -0.00282 -0.06287 0.00000 -0.06287 1.97472 R15 2.01598 0.00431 -0.05390 0.00000 -0.05390 1.96207 A1 2.00822 0.00265 0.02006 0.00000 0.01466 2.02288 A2 2.16737 -0.00219 0.03249 0.00000 0.02728 2.19466 A3 2.10242 -0.00039 -0.06123 0.00000 -0.06648 2.03594 A4 1.90012 0.01639 0.20471 0.00000 0.18290 2.08301 A5 2.37093 -0.02638 -0.03481 0.00000 -0.05913 2.31180 A6 1.83113 0.01371 0.04910 0.00000 0.02224 1.85337 A7 1.77012 0.01536 -0.06439 0.00000 -0.05691 1.71321 A8 1.90670 -0.00084 0.00390 0.00000 -0.00831 1.89839 A9 2.11464 -0.01798 0.13431 0.00000 0.12886 2.24350 A10 1.88360 -0.00369 -0.02979 0.00000 -0.03125 1.85235 A11 1.87849 -0.00273 -0.08255 0.00000 -0.07597 1.80252 A12 1.89591 0.01061 0.02016 0.00000 0.00922 1.90514 A13 1.85938 0.01269 0.04851 0.00000 0.04041 1.89979 A14 1.87185 -0.00002 -0.01394 0.00000 -0.00865 1.86320 A15 2.09714 -0.01863 0.08348 0.00000 0.07745 2.17459 A16 1.87466 -0.00402 -0.04663 0.00000 -0.04706 1.82759 A17 1.95840 -0.00188 0.01792 0.00000 0.00660 1.96500 A18 1.78933 0.01242 -0.10550 0.00000 -0.10308 1.68625 A19 2.29851 -0.01561 0.06818 0.00000 0.06768 2.36620 A20 1.93432 0.00956 -0.01302 0.00000 -0.01356 1.92076 A21 2.04943 0.00608 -0.05656 0.00000 -0.05701 1.99242 A22 2.10497 0.00058 -0.04567 0.00000 -0.04671 2.05826 A23 2.16921 -0.00414 0.01628 0.00000 0.01524 2.18445 A24 2.00734 0.00371 0.02690 0.00000 0.02585 2.03318 D1 2.89654 0.00819 0.36440 0.00000 0.37399 -3.01265 D2 0.48897 -0.00963 -0.02544 0.00000 -0.03620 0.45277 D3 -0.35962 0.00906 0.20656 0.00000 0.21731 -0.14231 D4 -2.76720 -0.00877 -0.18328 0.00000 -0.19287 -2.96007 D5 -2.45020 0.01013 0.30884 0.00000 0.30473 -2.14548 D6 1.84734 0.00736 0.37230 0.00000 0.36714 2.21448 D7 -0.37508 0.00876 0.23113 0.00000 0.22379 -0.15129 D8 1.40685 -0.00874 -0.12469 0.00000 -0.11774 1.28911 D9 -0.57880 -0.01150 -0.06124 0.00000 -0.05532 -0.63412 D10 -2.80122 -0.01011 -0.20241 0.00000 -0.19867 -2.99989 D11 -0.91471 -0.00147 0.19421 0.00000 0.19490 -0.71981 D12 -2.91783 -0.00293 0.23066 0.00000 0.23413 -2.68370 D13 1.33568 -0.00749 0.32607 0.00000 0.33141 1.66710 D14 1.10607 0.00518 0.13276 0.00000 0.12870 1.23477 D15 -0.89706 0.00372 0.16921 0.00000 0.16794 -0.72912 D16 -2.92673 -0.00084 0.26462 0.00000 0.26522 -2.66151 D17 3.14123 0.00493 0.06272 0.00000 0.05865 -3.08330 D18 1.13811 0.00348 0.09918 0.00000 0.09789 1.23600 D19 -0.89156 -0.00109 0.19458 0.00000 0.19517 -0.69639 D20 -0.50567 0.00041 0.07128 0.00000 0.06991 -0.43576 D21 2.58738 0.00150 0.01778 0.00000 0.01566 2.60304 D22 1.69955 -0.00004 0.22824 0.00000 0.22783 1.92738 D23 -1.49058 0.00105 0.17473 0.00000 0.17358 -1.31701 D24 -2.57750 0.00134 0.12078 0.00000 0.12368 -2.45382 D25 0.51555 0.00243 0.06727 0.00000 0.06943 0.58498 D26 3.11618 0.00074 -0.02802 0.00000 -0.02740 3.08878 D27 0.03985 -0.00218 0.04120 0.00000 0.04170 0.08156 D28 0.02571 -0.00043 0.02783 0.00000 0.02732 0.05303 D29 -3.05062 -0.00335 0.09705 0.00000 0.09643 -2.95419 Item Value Threshold Converged? Maximum Force 0.026381 0.000450 NO RMS Force 0.008091 0.000300 NO Maximum Displacement 1.276831 0.001800 NO RMS Displacement 0.388213 0.001200 NO Predicted change in Energy=-5.489361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.227915 -4.232551 3.255713 2 1 0 -4.824407 -3.939066 2.452172 3 1 0 -4.629157 -4.963728 3.875723 4 6 0 -2.971748 -3.991918 3.385834 5 1 0 -2.433899 -4.440581 4.191037 6 6 0 -2.083773 -2.904989 2.842079 7 1 0 -1.387311 -3.514340 2.349506 8 1 0 -1.572326 -2.462785 3.633872 9 6 0 -2.420368 -1.819084 1.782425 10 1 0 -2.985231 -2.258293 1.014332 11 1 0 -1.517987 -1.551270 1.328417 12 6 0 -2.868088 -0.437039 2.102225 13 6 0 -3.472869 0.141676 3.112328 14 1 0 -2.541717 0.228492 1.358080 15 1 0 -3.618103 1.175591 3.068688 16 1 0 -3.721349 -0.323601 4.006648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.042887 0.000000 3 H 1.039243 1.764809 0.000000 4 C 1.285609 2.075298 1.982778 0.000000 5 H 2.033864 2.998282 2.278654 1.067207 0.000000 6 C 2.555555 2.955066 3.433046 1.505186 2.073721 7 H 3.066932 3.464760 3.865182 1.952562 2.311818 8 H 3.213601 3.761894 3.956946 2.087619 2.228097 9 C 3.355984 3.274490 4.376006 2.756112 3.560034 10 H 3.235081 2.876621 4.267251 2.937629 3.893302 11 H 4.271704 4.230462 5.273805 3.507585 4.169125 12 C 4.193516 4.026641 5.170839 3.780948 4.536519 13 C 4.441229 4.349128 5.290078 4.172832 4.820803 14 H 5.132756 4.876090 6.136374 4.701976 5.462372 15 H 5.445627 5.291028 6.274136 5.217424 5.848367 16 H 4.012531 4.087141 4.729909 3.795242 4.317528 6 7 8 9 10 6 C 0.000000 7 H 1.048331 0.000000 8 H 1.041181 1.670208 0.000000 9 C 1.554141 2.064627 2.135740 0.000000 10 H 2.138107 2.431809 2.983305 1.049734 0.000000 11 H 2.108042 2.216606 2.479704 1.045055 1.658716 12 C 2.693197 3.423979 2.851068 1.487539 2.124665 13 C 3.359283 4.277605 3.266082 2.592485 3.224783 14 H 3.497237 4.040343 3.655396 2.094603 2.549307 15 H 4.365393 5.243006 4.212175 3.472336 4.051230 16 H 3.271305 4.286569 3.055056 2.979293 3.638524 11 12 13 14 15 11 H 0.000000 12 C 1.913913 0.000000 13 C 3.141651 1.311861 0.000000 14 H 2.053401 1.050334 1.987956 0.000000 15 H 3.856787 2.024142 1.044978 2.231992 0.000000 16 H 3.678981 2.089916 1.038284 2.951483 1.771442 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 2.204546 0.907598 0.466588 2 1 0 1.815559 1.066621 1.421059 3 1 0 3.084714 1.413757 0.244924 4 6 0 1.867578 -0.040759 -0.333325 5 1 0 2.413983 -0.179665 -1.239458 6 6 0 0.606638 -0.850368 -0.475273 7 1 0 1.026923 -1.802974 -0.353211 8 1 0 0.285933 -0.800267 -1.464564 9 6 0 -0.632924 -0.884431 0.461573 10 1 0 -0.304768 -0.877022 1.458669 11 1 0 -1.079694 -1.820807 0.336129 12 6 0 -1.866340 -0.077689 0.260020 13 6 0 -2.160109 1.050201 -0.342095 14 1 0 -2.700359 -0.595471 0.633539 15 1 0 -3.160404 1.352245 -0.354666 16 1 0 -1.498223 1.616272 -0.907343 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4536196 1.8784148 1.6547823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0545509196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.019464 -0.027223 -0.019551 Ang= -4.44 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=4722772. 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) = -231.640338639 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.9987 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 -0.010320517 -0.023469619 -0.015083584 2 1 -0.015610685 0.021544340 -0.013251884 3 1 -0.018297025 -0.021387010 0.014764536 4 6 0.020189527 0.051635585 0.029112385 5 1 -0.000153899 -0.012535576 0.005439238 6 6 -0.011889484 -0.005647788 -0.032532013 7 1 0.034589257 -0.009280256 -0.016365615 8 1 0.013076227 0.015264376 0.028557020 9 6 -0.005179711 -0.008476095 0.026156390 10 1 -0.022370628 -0.007169177 -0.019530600 11 1 0.036473485 -0.011590638 -0.015600545 12 6 -0.017535518 0.004331284 0.017043640 13 6 0.015992862 -0.011495549 -0.010482102 14 1 -0.000373940 0.012570784 -0.021860395 15 1 -0.005205893 0.023733943 0.002287709 16 1 -0.013384058 -0.018028604 0.021345819 ------------------------------------------------------------------- Cartesian Forces: Max 0.051635585 RMS 0.019158466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048952361 RMS 0.016876484 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 4 3 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00247 0.01427 0.01580 Eigenvalues --- 0.02393 0.02637 0.02797 0.03034 0.03099 Eigenvalues --- 0.03280 0.05090 0.05145 0.11291 0.11609 Eigenvalues --- 0.12839 0.14371 0.14966 0.15861 0.15976 Eigenvalues --- 0.16000 0.16018 0.16056 0.16833 0.22046 Eigenvalues --- 0.22168 0.24063 0.28448 0.28519 0.29088 Eigenvalues --- 0.31855 0.31855 0.31856 0.31943 0.33067 Eigenvalues --- 0.33771 0.33875 0.33875 0.33890 0.45822 Eigenvalues --- 0.60181 0.68099 RFO step: Lambda=-4.16248112D-02 EMin= 2.36124905D-03 Quartic linear search produced a step of -0.73618. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.35057220 RMS(Int)= 0.02528601 Iteration 2 RMS(Cart)= 0.11014187 RMS(Int)= 0.00398562 Iteration 3 RMS(Cart)= 0.00313826 RMS(Int)= 0.00351338 Iteration 4 RMS(Cart)= 0.00000650 RMS(Int)= 0.00351338 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00351338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97077 0.02520 0.04627 0.02189 0.06816 2.03893 R2 1.96389 0.03092 0.05089 0.01971 0.07060 2.03449 R3 2.42945 0.04895 0.05819 0.02125 0.07943 2.50888 R4 2.01673 0.00930 0.04281 0.00458 0.04739 2.06412 R5 2.84439 0.01045 0.04735 -0.01802 0.02933 2.87372 R6 1.98106 0.03606 0.05917 0.02494 0.08412 2.06518 R7 1.96755 0.03462 0.06547 0.02223 0.08769 2.05524 R8 2.93690 -0.00832 -0.00024 -0.02887 -0.02911 2.90779 R9 1.98371 0.02933 0.05799 0.01946 0.07744 2.06115 R10 1.97487 0.03530 0.06201 0.02357 0.08558 2.06045 R11 2.81104 0.01829 0.06506 -0.01438 0.05068 2.86172 R12 2.47906 0.00877 0.00695 0.00685 0.01381 2.49287 R13 1.98484 0.02334 0.04107 0.01612 0.05719 2.04204 R14 1.97472 0.02411 0.04628 0.01540 0.06168 2.03641 R15 1.96207 0.02967 0.03968 0.03902 0.07870 2.04077 A1 2.02288 -0.00217 -0.01079 0.00461 -0.00616 2.01672 A2 2.19466 -0.00734 -0.02009 -0.01799 -0.03806 2.15659 A3 2.03594 0.01221 0.04894 0.01766 0.06662 2.10256 A4 2.08301 -0.00275 -0.13464 0.04607 -0.07818 2.00483 A5 2.31180 -0.01203 0.04353 -0.07997 -0.02518 2.28662 A6 1.85337 0.01624 -0.01637 0.07900 0.07580 1.92918 A7 1.71321 0.02322 0.04189 0.08442 0.13007 1.84328 A8 1.89839 0.01167 0.00612 0.00934 0.01169 1.91007 A9 2.24350 -0.04291 -0.09486 -0.11971 -0.21418 2.02932 A10 1.85235 -0.00583 0.02301 -0.01794 0.00168 1.85402 A11 1.80252 0.00237 0.05593 0.00048 0.06241 1.86493 A12 1.90514 0.01589 -0.00679 0.05783 0.04516 1.95029 A13 1.89979 0.01584 -0.02975 0.06182 0.02708 1.92687 A14 1.86320 -0.00796 0.00637 -0.00583 0.00645 1.86965 A15 2.17459 -0.03125 -0.05702 -0.11065 -0.16804 2.00655 A16 1.82759 -0.00304 0.03465 -0.01514 0.01779 1.84538 A17 1.96500 0.00274 -0.00486 0.00056 -0.00784 1.95716 A18 1.68625 0.02753 0.07589 0.08281 0.16064 1.84689 A19 2.36620 -0.02772 -0.04983 -0.10591 -0.15561 2.21059 A20 1.92076 0.01252 0.00998 0.05265 0.06276 1.98352 A21 1.99242 0.01529 0.04197 0.05302 0.09512 2.08754 A22 2.05826 0.00717 0.03439 0.01794 0.05204 2.11030 A23 2.18445 -0.00613 -0.01122 -0.02314 -0.03464 2.14981 A24 2.03318 -0.00029 -0.01903 0.00784 -0.01148 2.02171 D1 -3.01265 -0.00783 -0.27532 0.09005 -0.18995 3.08058 D2 0.45277 -0.01748 0.02665 -0.13104 -0.09972 0.35305 D3 -0.14231 0.00420 -0.15998 0.11043 -0.05423 -0.19654 D4 -2.96007 -0.00545 0.14199 -0.11066 0.03600 -2.92406 D5 -2.14548 0.00348 -0.22433 0.11846 -0.10065 -2.24613 D6 2.21448 -0.00303 -0.27028 0.10044 -0.16664 2.04784 D7 -0.15129 0.00638 -0.16475 0.13655 -0.03064 -0.18193 D8 1.28911 -0.00331 0.08668 -0.08115 0.00676 1.29587 D9 -0.63412 -0.00982 0.04073 -0.09917 -0.05923 -0.69335 D10 -2.99989 -0.00041 0.14626 -0.06306 0.07677 -2.92312 D11 -0.71981 -0.00380 -0.14348 0.03830 -0.10487 -0.82468 D12 -2.68370 -0.00376 -0.17237 0.02978 -0.14225 -2.82594 D13 1.66710 -0.01586 -0.24398 -0.01235 -0.25649 1.41061 D14 1.23477 0.00630 -0.09475 0.08818 -0.00715 1.22763 D15 -0.72912 0.00635 -0.12363 0.07966 -0.04452 -0.77364 D16 -2.66151 -0.00576 -0.19525 0.03753 -0.15876 -2.82027 D17 -3.08330 0.00719 -0.04318 0.09124 0.04877 -3.03453 D18 1.23600 0.00723 -0.07206 0.08272 0.01139 1.24739 D19 -0.69639 -0.00488 -0.14368 0.04059 -0.10285 -0.79924 D20 -0.43576 0.00156 -0.05147 0.06226 0.00633 -0.42943 D21 2.60304 0.00446 -0.01153 0.06486 0.04892 2.65195 D22 1.92738 -0.00688 -0.16772 0.02973 -0.13682 1.79056 D23 -1.31701 -0.00399 -0.12779 0.03233 -0.09424 -1.41124 D24 -2.45382 0.00367 -0.09105 0.05272 -0.03511 -2.48893 D25 0.58498 0.00656 -0.05111 0.05532 0.00748 0.59246 D26 3.08878 0.00155 0.02017 0.00267 0.02281 3.11159 D27 0.08156 -0.00539 -0.03070 -0.02235 -0.05310 0.02846 D28 0.05303 -0.00119 -0.02012 0.00048 -0.01959 0.03344 D29 -2.95419 -0.00813 -0.07099 -0.02455 -0.09550 -3.04970 Item Value Threshold Converged? Maximum Force 0.048952 0.000450 NO RMS Force 0.016876 0.000300 NO Maximum Displacement 1.586283 0.001800 NO RMS Displacement 0.445908 0.001200 NO Predicted change in Energy=-2.579160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259233 -3.697069 3.242821 2 1 0 -4.753085 -3.238274 2.400346 3 1 0 -4.896369 -4.256364 3.906390 4 6 0 -2.940921 -3.718290 3.398522 5 1 0 -2.595855 -4.167583 4.332412 6 6 0 -1.849862 -2.852624 2.787984 7 1 0 -1.117828 -3.550538 2.374038 8 1 0 -1.337175 -2.306727 3.576651 9 6 0 -2.280280 -1.924064 1.638975 10 1 0 -2.884638 -2.470976 0.914198 11 1 0 -1.374830 -1.630354 1.107240 12 6 0 -2.940796 -0.632663 2.074034 13 6 0 -3.576590 -0.416840 3.209547 14 1 0 -2.805951 0.180129 1.374833 15 1 0 -3.990629 0.551777 3.436741 16 1 0 -3.672206 -1.163026 3.984347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078956 0.000000 3 H 1.076605 1.823515 0.000000 4 C 1.327644 2.123843 2.090748 0.000000 5 H 2.043384 3.041403 2.341311 1.092284 0.000000 6 C 2.593267 2.954268 3.535891 1.520705 2.161222 7 H 3.262619 3.648739 4.138075 2.097946 2.529928 8 H 3.253139 3.730940 4.071568 2.143884 2.370281 9 C 3.103566 2.902000 4.174293 2.598404 3.519598 10 H 2.969057 2.507684 4.023417 2.780436 3.827016 11 H 4.141473 3.958553 5.208877 3.473052 4.281374 12 C 3.534816 3.190624 4.506995 3.357881 4.208909 13 C 3.350674 3.162189 4.119387 3.367396 4.036179 14 H 4.542475 4.065525 5.519158 4.394452 5.262510 15 H 4.261742 4.002492 4.915196 4.397365 5.001997 16 H 2.704780 2.825599 3.327670 2.721643 3.210458 6 7 8 9 10 6 C 0.000000 7 H 1.092845 0.000000 8 H 1.087587 1.743977 0.000000 9 C 1.538735 2.130030 2.188713 0.000000 10 H 2.174279 2.533417 3.083873 1.090716 0.000000 11 H 2.131783 2.314721 2.560642 1.090342 1.738801 12 C 2.574507 3.453579 2.762598 1.514356 2.174342 13 C 3.015352 4.069846 2.953205 2.533544 3.157039 14 H 3.479755 4.214979 3.631771 2.184887 2.691976 15 H 4.073538 5.119698 3.902748 3.505289 4.089434 16 H 2.758072 3.849436 2.631851 2.831503 3.428820 11 12 13 14 15 11 H 0.000000 12 C 2.093401 0.000000 13 C 3.277203 1.319168 0.000000 14 H 2.323266 1.080600 2.077603 0.000000 15 H 4.126824 2.088545 1.077620 2.406876 0.000000 16 H 3.711344 2.113183 1.079931 3.060070 1.828063 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 1.710848 0.971236 0.532673 2 1 0 1.079817 1.116054 1.395791 3 1 0 2.510385 1.682940 0.417363 4 6 0 1.629808 -0.085595 -0.266815 5 1 0 2.295783 -0.059070 -1.132181 6 6 0 0.504886 -1.084262 -0.489881 7 1 0 0.960838 -2.070984 -0.376758 8 1 0 0.165484 -1.022724 -1.521319 9 6 0 -0.670002 -1.019421 0.501654 10 1 0 -0.300300 -0.973586 1.526779 11 1 0 -1.208506 -1.964280 0.423549 12 6 0 -1.690177 0.062153 0.214052 13 6 0 -1.484582 1.181356 -0.453271 14 1 0 -2.684369 -0.175554 0.564442 15 1 0 -2.288468 1.877473 -0.627779 16 1 0 -0.535347 1.436926 -0.900357 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1623990 2.6950421 2.1132274 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 223.1178187619 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 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.006583 0.001661 0.007517 Ang= -1.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998958 0.014815 0.033478 0.027256 Ang= 5.23 deg. Keep R1 ints in memory in canonical form, NReq=4723821. 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) = -231.676720660 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010526458 -0.012405906 -0.018690589 2 1 0.002919042 0.004051027 0.005424238 3 1 0.001789782 0.000434977 -0.001595270 4 6 -0.010517682 0.023755442 0.042804842 5 1 -0.000072043 -0.007054621 -0.012482490 6 6 -0.002945219 -0.022721403 -0.018567030 7 1 0.001584329 0.003106775 0.002115684 8 1 -0.005296191 0.001280107 -0.001907602 9 6 0.010111278 0.005691952 0.001078018 10 1 -0.001171340 0.002757199 0.004214245 11 1 -0.001631733 -0.002498769 -0.000250957 12 6 -0.002844108 0.000988332 0.001101201 13 6 0.004419646 0.003469786 0.004451721 14 1 -0.006169159 -0.001943738 0.001081545 15 1 0.001080345 -0.001997773 -0.001057315 16 1 -0.001783406 0.003086613 -0.007720241 ------------------------------------------------------------------- Cartesian Forces: Max 0.042804842 RMS 0.009854699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013511858 RMS 0.004362246 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 3 5 DE= -2.08D-02 DEPred=-2.58D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 5.0454D-01 2.0676D+00 Trust test= 8.08D-01 RLast= 6.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00372 0.01400 0.01629 Eigenvalues --- 0.02712 0.02991 0.03074 0.03274 0.03502 Eigenvalues --- 0.03956 0.05201 0.05318 0.09725 0.09905 Eigenvalues --- 0.13221 0.13885 0.15084 0.15894 0.15964 Eigenvalues --- 0.16000 0.16016 0.16064 0.21240 0.21754 Eigenvalues --- 0.23030 0.24676 0.28448 0.28662 0.31124 Eigenvalues --- 0.31644 0.31855 0.31856 0.31871 0.33276 Eigenvalues --- 0.33868 0.33874 0.33887 0.34773 0.44647 Eigenvalues --- 0.60128 0.61304 RFO step: Lambda=-1.69304190D-02 EMin= 2.36576207D-03 Quartic linear search produced a step of 0.39875. Iteration 1 RMS(Cart)= 0.12060520 RMS(Int)= 0.02307100 Iteration 2 RMS(Cart)= 0.02335678 RMS(Int)= 0.00543086 Iteration 3 RMS(Cart)= 0.00101520 RMS(Int)= 0.00535392 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00535392 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00535392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03893 -0.00385 0.00212 -0.01609 -0.01397 2.02496 R2 2.03449 -0.00227 0.00059 -0.00759 -0.00700 2.02749 R3 2.50888 -0.01351 0.00016 -0.03133 -0.03117 2.47771 R4 2.06412 -0.00779 -0.00429 -0.03262 -0.03692 2.02720 R5 2.87372 -0.00212 -0.01395 0.00042 -0.01353 2.86019 R6 2.06518 -0.00172 0.00149 -0.00564 -0.00414 2.06103 R7 2.05524 -0.00324 -0.00049 -0.01216 -0.01266 2.04258 R8 2.90779 0.00304 -0.01148 0.02035 0.00888 2.91666 R9 2.06115 -0.00353 -0.00053 -0.01386 -0.01439 2.04677 R10 2.06045 -0.00191 0.00054 -0.00679 -0.00625 2.05420 R11 2.86172 0.00477 -0.01503 0.02933 0.01430 2.87602 R12 2.49287 -0.00477 0.00174 -0.01163 -0.00989 2.48298 R13 2.04204 -0.00293 0.00056 -0.01083 -0.01027 2.03177 R14 2.03641 -0.00243 -0.00047 -0.00928 -0.00975 2.02665 R15 2.04077 -0.00751 0.00989 -0.03381 -0.02392 2.01685 A1 2.01672 0.00160 0.00339 0.01284 0.01411 2.03083 A2 2.15659 -0.00170 -0.00430 -0.00375 -0.01017 2.14643 A3 2.10256 0.00056 0.00006 0.00541 0.00334 2.10590 A4 2.00483 0.00611 0.04175 0.05691 0.07340 2.07823 A5 2.28662 -0.01136 -0.03362 -0.01267 -0.07152 2.21511 A6 1.92918 0.00790 0.03910 0.04665 0.06054 1.98972 A7 1.84328 0.00023 0.02918 -0.00041 0.02796 1.87125 A8 1.91007 -0.00090 0.00135 -0.01510 -0.01347 1.89660 A9 2.02932 0.00311 -0.03402 0.05566 0.02137 2.05069 A10 1.85402 0.00073 -0.01179 0.00570 -0.00605 1.84798 A11 1.86493 0.00049 -0.00541 0.01645 0.01073 1.87565 A12 1.95029 -0.00354 0.02168 -0.06105 -0.03934 1.91095 A13 1.92687 -0.00414 0.02691 -0.05598 -0.02860 1.89828 A14 1.86965 -0.00105 -0.00088 0.00794 0.00612 1.87578 A15 2.00655 0.00950 -0.03612 0.09063 0.05431 2.06085 A16 1.84538 0.00153 -0.01167 0.00482 -0.00694 1.83844 A17 1.95716 -0.00443 -0.00049 -0.03896 -0.03852 1.91864 A18 1.84689 -0.00172 0.02295 -0.01010 0.01155 1.85844 A19 2.21059 0.00498 -0.03506 0.06766 0.03238 2.24297 A20 1.98352 0.00021 0.01962 -0.01296 0.00644 1.98996 A21 2.08754 -0.00514 0.01520 -0.05245 -0.03749 2.05005 A22 2.11030 0.00020 0.00213 -0.00419 -0.00289 2.10742 A23 2.14981 -0.00145 -0.00774 -0.00169 -0.01025 2.13956 A24 2.02171 0.00140 0.00573 0.00942 0.01433 2.03604 D1 3.08058 0.00039 0.07339 -0.00644 0.06838 -3.13422 D2 0.35305 -0.01054 -0.05419 -0.30842 -0.36407 -0.01101 D3 -0.19654 0.00474 0.06503 0.12830 0.19478 -0.00176 D4 -2.92406 -0.00620 -0.06255 -0.17369 -0.23767 3.12145 D5 -2.24613 0.00442 0.08138 0.09573 0.17607 -2.07006 D6 2.04784 0.00388 0.07995 0.09633 0.17526 2.22310 D7 -0.18193 0.00702 0.07702 0.14858 0.22427 0.04234 D8 1.29587 -0.00605 -0.04425 -0.19889 -0.24192 1.05395 D9 -0.69335 -0.00660 -0.04568 -0.19829 -0.24273 -0.93608 D10 -2.92312 -0.00346 -0.04861 -0.14605 -0.19372 -3.11684 D11 -0.82468 0.00005 0.03590 -0.01209 0.02374 -0.80094 D12 -2.82594 0.00092 0.03664 0.00638 0.04295 -2.78299 D13 1.41061 -0.00179 0.02987 -0.03958 -0.01062 1.39999 D14 1.22763 0.00255 0.04847 0.03253 0.08153 1.30916 D15 -0.77364 0.00343 0.04921 0.05100 0.10074 -0.67289 D16 -2.82027 0.00072 0.04245 0.00504 0.04718 -2.77309 D17 -3.03453 0.00185 0.04283 0.01677 0.05998 -2.97455 D18 1.24739 0.00272 0.04358 0.03523 0.07919 1.32659 D19 -0.79924 0.00001 0.03681 -0.01073 0.02563 -0.77362 D20 -0.42943 0.00237 0.03040 0.04405 0.07425 -0.35518 D21 2.65195 0.00330 0.02575 0.08609 0.11203 2.76399 D22 1.79056 0.00082 0.03629 0.00912 0.04528 1.83584 D23 -1.41124 0.00175 0.03164 0.05116 0.08306 -1.32818 D24 -2.48893 -0.00056 0.03532 -0.01047 0.02459 -2.46434 D25 0.59246 0.00037 0.03067 0.03157 0.06237 0.65483 D26 3.11159 0.00061 -0.00183 0.02288 0.02076 3.13236 D27 0.02846 -0.00257 -0.00454 -0.05335 -0.05817 -0.02971 D28 0.03344 -0.00057 0.00308 -0.02295 -0.01959 0.01385 D29 -3.04970 -0.00374 0.00037 -0.09919 -0.09853 3.13496 Item Value Threshold Converged? Maximum Force 0.013512 0.000450 NO RMS Force 0.004362 0.000300 NO Maximum Displacement 0.412255 0.001800 NO RMS Displacement 0.129132 0.001200 NO Predicted change in Energy=-1.389439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.208799 -3.782385 3.182831 2 1 0 -4.642297 -3.198184 2.396041 3 1 0 -4.874025 -4.437004 3.712040 4 6 0 -2.936644 -3.726745 3.495301 5 1 0 -2.567708 -4.344850 4.290677 6 6 0 -1.873683 -2.878211 2.831279 7 1 0 -1.130712 -3.559286 2.414565 8 1 0 -1.359269 -2.309447 3.592992 9 6 0 -2.322556 -1.932221 1.697349 10 1 0 -2.978374 -2.476348 1.028812 11 1 0 -1.443157 -1.692271 1.105129 12 6 0 -2.959445 -0.604579 2.082034 13 6 0 -3.521777 -0.266271 3.220349 14 1 0 -2.913084 0.142830 1.310537 15 1 0 -3.927935 0.716353 3.360534 16 1 0 -3.616783 -0.944870 4.038608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071564 0.000000 3 H 1.072899 1.822148 0.000000 4 C 1.311149 2.096902 2.074822 0.000000 5 H 2.058366 3.034535 2.379582 1.072749 0.000000 6 C 2.528614 2.820822 3.493941 1.513546 2.182325 7 H 3.180350 3.530151 4.057859 2.111261 2.490354 8 H 3.233821 3.605665 4.110253 2.122826 2.467783 9 C 3.031118 2.733502 4.104012 2.613437 3.550525 10 H 2.803476 2.271343 3.825882 2.765646 3.781496 11 H 4.041559 3.764136 5.108855 3.475990 4.295172 12 C 3.587630 3.107632 4.583668 3.427209 4.361329 13 C 3.582801 3.245175 4.411955 3.520350 4.323270 14 H 4.537805 3.915466 5.530586 4.443800 5.398128 15 H 4.510998 4.094406 5.251260 4.554332 5.322703 16 H 3.022305 2.971048 3.725896 2.914893 3.567066 6 7 8 9 10 6 C 0.000000 7 H 1.090651 0.000000 8 H 1.080889 1.732924 0.000000 9 C 1.543432 2.140615 2.159557 0.000000 10 H 2.151912 2.550867 3.037166 1.083103 0.000000 11 H 2.138083 2.301737 2.564646 1.087033 1.725541 12 C 2.628621 3.490722 2.783907 1.521922 2.147826 13 C 3.112848 4.148546 2.998312 2.555984 3.159520 14 H 3.538318 4.254573 3.692913 2.191845 2.635095 15 H 4.173842 5.196192 3.975871 3.515448 4.065949 16 H 2.869468 3.956417 2.675260 2.851558 3.436839 11 12 13 14 15 11 H 0.000000 12 C 2.106311 0.000000 13 C 3.290637 1.313936 0.000000 14 H 2.360184 1.075164 2.045789 0.000000 15 H 4.130671 2.077834 1.072458 2.358249 0.000000 16 H 3.726735 2.091906 1.067273 3.020042 1.821061 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 1.720921 0.979224 0.564258 2 1 0 0.984663 1.084624 1.335662 3 1 0 2.533051 1.680114 0.581930 4 6 0 1.661696 0.047605 -0.356442 5 1 0 2.437209 -0.004663 -1.095792 6 6 0 0.601078 -1.022586 -0.499975 7 1 0 1.100217 -1.987158 -0.400070 8 1 0 0.213981 -0.992939 -1.508736 9 6 0 -0.572198 -1.002058 0.502614 10 1 0 -0.175326 -0.861206 1.500494 11 1 0 -1.015278 -1.994683 0.506913 12 6 0 -1.710024 -0.022426 0.253776 13 6 0 -1.705324 1.067848 -0.479511 14 1 0 -2.632106 -0.290778 0.737231 15 1 0 -2.589046 1.667833 -0.575524 16 1 0 -0.834256 1.413214 -0.990427 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4001651 2.4988682 2.0575519 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 222.3476429231 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= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.001695 -0.008121 -0.031143 Ang= -3.69 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=4723719. 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) = -231.686060544 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005726333 -0.002749007 -0.000969496 2 1 -0.000287521 0.001394104 0.000342835 3 1 -0.001374399 0.000016640 -0.000252327 4 6 0.003861192 0.004585178 -0.002466302 5 1 0.001032673 -0.001623007 0.002404483 6 6 0.001414754 -0.000883037 -0.000915417 7 1 -0.001283665 0.000657034 0.000788486 8 1 0.001433165 0.003264260 0.002289960 9 6 0.001982487 0.001919452 -0.000528024 10 1 -0.002944687 0.000447907 -0.001953289 11 1 0.000426119 -0.000467104 0.000913597 12 6 0.002016544 -0.002218307 -0.001224970 13 6 -0.000210562 -0.001683637 0.000679901 14 1 -0.000257378 -0.000882741 -0.003202327 15 1 -0.000167491 0.000783820 0.000784953 16 1 0.000085104 -0.002561556 0.003307936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005726333 RMS 0.001972044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010020583 RMS 0.002635504 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.34D-03 DEPred=-1.39D-02 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-01 DXNew= 8.4853D-01 2.3360D+00 Trust test= 6.72D-01 RLast= 7.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00419 0.01435 0.02408 Eigenvalues --- 0.02682 0.03035 0.03085 0.03181 0.03399 Eigenvalues --- 0.03954 0.05146 0.05216 0.09986 0.10277 Eigenvalues --- 0.13392 0.14101 0.15369 0.15851 0.16000 Eigenvalues --- 0.16012 0.16031 0.16158 0.21040 0.21664 Eigenvalues --- 0.22696 0.25247 0.28488 0.28683 0.31518 Eigenvalues --- 0.31746 0.31855 0.31867 0.32250 0.33342 Eigenvalues --- 0.33868 0.33879 0.33882 0.36203 0.44865 Eigenvalues --- 0.60049 0.61283 RFO step: Lambda=-2.74923082D-03 EMin= 2.36013012D-03 Quartic linear search produced a step of -0.06506. Iteration 1 RMS(Cart)= 0.12457501 RMS(Int)= 0.00772504 Iteration 2 RMS(Cart)= 0.01095177 RMS(Int)= 0.00038070 Iteration 3 RMS(Cart)= 0.00006849 RMS(Int)= 0.00037851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02496 0.00062 0.00091 -0.00318 -0.00227 2.02269 R2 2.02749 0.00072 0.00046 -0.00231 -0.00185 2.02563 R3 2.47771 0.00743 0.00203 0.00465 0.00668 2.48439 R4 2.02720 0.00307 0.00240 0.00417 0.00657 2.03377 R5 2.86019 0.00043 0.00088 -0.00573 -0.00485 2.85533 R6 2.06103 -0.00159 0.00027 -0.00941 -0.00914 2.05189 R7 2.04258 0.00401 0.00082 0.00664 0.00747 2.05005 R8 2.91666 -0.00223 -0.00058 -0.00496 -0.00554 2.91113 R9 2.04677 0.00276 0.00094 0.00327 0.00421 2.05097 R10 2.05420 -0.00026 0.00041 -0.00501 -0.00461 2.04959 R11 2.87602 -0.00625 -0.00093 -0.02098 -0.02191 2.85410 R12 2.48298 0.00337 0.00064 0.00548 0.00612 2.48910 R13 2.03177 0.00167 0.00067 0.00042 0.00109 2.03285 R14 2.02665 0.00088 0.00063 -0.00097 -0.00033 2.02632 R15 2.01685 0.00416 0.00156 0.00575 0.00731 2.02416 A1 2.03083 -0.00064 -0.00092 -0.00146 -0.00264 2.02819 A2 2.14643 -0.00113 0.00066 -0.00792 -0.00751 2.13891 A3 2.10590 0.00178 -0.00022 0.00983 0.00936 2.11526 A4 2.07823 -0.00014 -0.00477 0.00670 0.00338 2.08161 A5 2.21511 0.00033 0.00465 -0.02278 -0.01667 2.19843 A6 1.98972 -0.00019 -0.00394 0.01591 0.01342 2.00314 A7 1.87125 0.00154 -0.00182 0.00806 0.00641 1.87766 A8 1.89660 0.00203 0.00088 0.00377 0.00431 1.90090 A9 2.05069 -0.00512 -0.00139 -0.02621 -0.02767 2.02302 A10 1.84798 -0.00028 0.00039 0.01035 0.01070 1.85868 A11 1.87565 0.00170 -0.00070 0.01769 0.01714 1.89279 A12 1.91095 0.00055 0.00256 -0.00941 -0.00705 1.90390 A13 1.89828 0.00432 0.00186 0.00765 0.00842 1.90670 A14 1.87578 0.00225 -0.00040 0.02305 0.02296 1.89874 A15 2.06085 -0.01002 -0.00353 -0.04225 -0.04601 2.01484 A16 1.83844 -0.00091 0.00045 0.01210 0.01238 1.85083 A17 1.91864 0.00111 0.00251 -0.01751 -0.01559 1.90306 A18 1.85844 0.00409 -0.00075 0.02439 0.02420 1.88263 A19 2.24297 -0.00733 -0.00211 -0.03693 -0.03907 2.20389 A20 1.98996 0.00127 -0.00042 0.00876 0.00831 1.99827 A21 2.05005 0.00606 0.00244 0.02856 0.03097 2.08102 A22 2.10742 0.00085 0.00019 0.00585 0.00607 2.11348 A23 2.13956 -0.00050 0.00067 -0.00506 -0.00436 2.13520 A24 2.03604 -0.00033 -0.00093 -0.00066 -0.00156 2.03448 D1 -3.13422 -0.00115 -0.00445 -0.06068 -0.06519 3.08377 D2 -0.01101 -0.00106 0.02368 -0.07296 -0.04920 -0.06021 D3 -0.00176 0.00005 -0.01267 0.00199 -0.01075 -0.01251 D4 3.12145 0.00015 0.01546 -0.01028 0.00524 3.12670 D5 -2.07006 0.00013 -0.01145 -0.01612 -0.02749 -2.09755 D6 2.22310 -0.00132 -0.01140 -0.03410 -0.04547 2.17763 D7 0.04234 0.00014 -0.01459 -0.00417 -0.01873 0.02361 D8 1.05395 0.00022 0.01574 -0.02793 -0.01220 1.04175 D9 -0.93608 -0.00123 0.01579 -0.04591 -0.03018 -0.96626 D10 -3.11684 0.00022 0.01260 -0.01597 -0.00344 -3.12028 D11 -0.80094 0.00110 -0.00154 0.04054 0.03918 -0.76177 D12 -2.78299 -0.00111 -0.00279 0.01099 0.00814 -2.77485 D13 1.39999 -0.00153 0.00069 -0.01110 -0.01017 1.38982 D14 1.30916 0.00101 -0.00530 0.04743 0.04214 1.35130 D15 -0.67289 -0.00120 -0.00655 0.01787 0.01110 -0.66179 D16 -2.77309 -0.00163 -0.00307 -0.00421 -0.00720 -2.78030 D17 -2.97455 0.00186 -0.00390 0.06425 0.06032 -2.91423 D18 1.32659 -0.00035 -0.00515 0.03469 0.02929 1.35587 D19 -0.77362 -0.00077 -0.00167 0.01261 0.01098 -0.76264 D20 -0.35518 0.00079 -0.00483 0.18434 0.17915 -0.17604 D21 2.76399 0.00116 -0.00729 0.20630 0.19852 2.96251 D22 1.83584 -0.00041 -0.00295 0.14413 0.14164 1.97748 D23 -1.32818 -0.00004 -0.00540 0.16609 0.16101 -1.16716 D24 -2.46434 0.00122 -0.00160 0.16263 0.16113 -2.30321 D25 0.65483 0.00159 -0.00406 0.18459 0.18051 0.83534 D26 3.13236 -0.00016 -0.00135 0.00149 0.00023 3.13258 D27 -0.02971 0.00056 0.00378 0.00915 0.01302 -0.01669 D28 0.01385 -0.00049 0.00127 -0.02087 -0.01968 -0.00583 D29 3.13496 0.00024 0.00641 -0.01320 -0.00688 3.12808 Item Value Threshold Converged? Maximum Force 0.010021 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.555460 0.001800 NO RMS Displacement 0.123807 0.001200 NO Predicted change in Energy=-1.701102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.215256 -3.740043 3.106231 2 1 0 -4.604025 -3.130721 2.316762 3 1 0 -4.919317 -4.378347 3.602091 4 6 0 -2.959282 -3.683320 3.490550 5 1 0 -2.637078 -4.280901 4.325619 6 6 0 -1.875887 -2.839201 2.860651 7 1 0 -1.096805 -3.511115 2.513446 8 1 0 -1.426262 -2.215645 3.626088 9 6 0 -2.314952 -1.950960 1.681076 10 1 0 -2.963296 -2.522616 1.024723 11 1 0 -1.441019 -1.696061 1.091486 12 6 0 -3.009056 -0.664459 2.060834 13 6 0 -3.429978 -0.331773 3.263787 14 1 0 -3.153496 0.021931 1.245224 15 1 0 -3.907691 0.611508 3.442110 16 1 0 -3.322846 -0.981763 4.108402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070363 0.000000 3 H 1.071919 1.818805 0.000000 4 C 1.314682 2.094833 2.082604 0.000000 5 H 2.066418 3.037648 2.396165 1.076224 0.000000 6 C 2.518824 2.797059 3.490153 1.510978 2.191812 7 H 3.182537 3.533267 4.068026 2.110263 2.499796 8 H 3.220641 3.556667 4.108441 2.126639 2.494133 9 C 2.973725 2.652506 4.045395 2.586587 3.539209 10 H 2.717022 2.175120 3.729957 2.725353 3.754184 11 H 3.991672 3.682955 5.059283 3.465520 4.309474 12 C 3.465110 2.948198 4.451689 3.340672 4.283255 13 C 3.501113 3.179521 4.325198 3.392027 4.165548 14 H 4.329334 3.632003 5.294846 4.336830 5.316943 15 H 4.375318 3.969329 5.093882 4.398566 5.131347 16 H 3.067386 3.077242 3.787064 2.795055 3.376652 6 7 8 9 10 6 C 0.000000 7 H 1.085813 0.000000 8 H 1.084840 1.739183 0.000000 9 C 1.540503 2.147279 2.154740 0.000000 10 H 2.157155 2.584031 3.037072 1.085329 0.000000 11 H 2.150773 2.331281 2.587353 1.084596 1.733487 12 C 2.579395 3.459048 2.713197 1.510325 2.127997 13 C 2.977400 4.014340 2.774007 2.523891 3.167174 14 H 3.525332 4.280278 3.695754 2.187560 2.561155 15 H 4.046444 5.075384 3.766183 3.493466 4.069199 16 H 2.664704 3.727837 2.313465 2.801269 3.465917 11 12 13 14 15 11 H 0.000000 12 C 2.112482 0.000000 13 C 3.245941 1.317175 0.000000 14 H 2.430578 1.075739 2.067885 0.000000 15 H 4.115189 2.084121 1.072282 2.396398 0.000000 16 H 3.626745 2.095634 1.071139 3.038729 1.823322 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 1.679837 0.934544 0.607202 2 1 0 0.922552 1.017332 1.359095 3 1 0 2.482007 1.643343 0.663206 4 6 0 1.617828 0.051741 -0.365013 5 1 0 2.381250 0.049981 -1.123592 6 6 0 0.550740 -1.003894 -0.538255 7 1 0 1.041433 -1.972339 -0.520191 8 1 0 0.110238 -0.900137 -1.524191 9 6 0 -0.571461 -1.006225 0.517116 10 1 0 -0.135835 -0.877479 1.502811 11 1 0 -1.043326 -1.982778 0.523142 12 6 0 -1.652385 0.029480 0.317115 13 6 0 -1.625983 1.027552 -0.542015 14 1 0 -2.511345 -0.093873 0.952872 15 1 0 -2.447050 1.712766 -0.620229 16 1 0 -0.791387 1.204000 -1.189824 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3758947 2.6015919 2.1929183 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 224.5420864994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000049 -0.000942 0.006403 Ang= 0.74 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=4723821. 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) = -231.687090816 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001922985 -0.000362950 0.003202433 2 1 -0.000481617 -0.000684096 -0.001460865 3 1 -0.000965312 -0.000887366 0.000378756 4 6 -0.001558959 0.001272076 -0.000742952 5 1 0.000704438 -0.001330567 -0.000814825 6 6 0.001534312 0.000869093 -0.000434403 7 1 0.001006642 -0.000620726 -0.000252337 8 1 0.001664180 0.000165644 0.000142962 9 6 0.000079565 -0.001825644 0.000422698 10 1 0.000558077 -0.000180661 -0.001655610 11 1 0.001778342 0.000177566 0.000187655 12 6 -0.001898074 0.000786193 0.003092978 13 6 0.001333561 0.001196818 -0.002501204 14 1 -0.000617445 0.000508989 -0.000468498 15 1 -0.000580905 0.000722920 0.000505964 16 1 -0.000633820 0.000192712 0.000397246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202433 RMS 0.001203725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006329147 RMS 0.001689635 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.03D-03 DEPred=-1.70D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 1.4270D+00 1.3586D+00 Trust test= 6.06D-01 RLast= 4.53D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00669 0.01448 0.02546 Eigenvalues --- 0.02687 0.03055 0.03121 0.03274 0.03618 Eigenvalues --- 0.04096 0.05203 0.05292 0.09692 0.09883 Eigenvalues --- 0.13012 0.14736 0.15598 0.15796 0.15985 Eigenvalues --- 0.16012 0.16033 0.16269 0.20226 0.21571 Eigenvalues --- 0.22463 0.25626 0.28242 0.28617 0.31497 Eigenvalues --- 0.31735 0.31843 0.31855 0.32667 0.33530 Eigenvalues --- 0.33868 0.33875 0.33880 0.36839 0.48532 Eigenvalues --- 0.59415 0.60723 RFO step: Lambda=-1.47171673D-03 EMin= 2.02951354D-03 Quartic linear search produced a step of -0.23038. Iteration 1 RMS(Cart)= 0.09747055 RMS(Int)= 0.00404858 Iteration 2 RMS(Cart)= 0.00603986 RMS(Int)= 0.00007383 Iteration 3 RMS(Cart)= 0.00002314 RMS(Int)= 0.00007116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02269 0.00086 0.00052 0.00360 0.00412 2.02681 R2 2.02563 0.00134 0.00043 0.00450 0.00493 2.03056 R3 2.48439 0.00268 -0.00154 0.01253 0.01099 2.49538 R4 2.03377 0.00032 -0.00151 0.00868 0.00716 2.04093 R5 2.85533 0.00438 0.00112 0.01880 0.01992 2.87526 R6 2.05189 0.00119 0.00211 -0.00014 0.00197 2.05386 R7 2.05005 0.00089 -0.00172 0.01026 0.00854 2.05859 R8 2.91113 0.00092 0.00128 0.00131 0.00259 2.91372 R9 2.05097 0.00076 -0.00097 0.00776 0.00680 2.05777 R10 2.04959 0.00137 0.00106 0.00299 0.00405 2.05364 R11 2.85410 0.00426 0.00505 0.00504 0.01008 2.86419 R12 2.48910 -0.00096 -0.00141 0.00043 -0.00098 2.48812 R13 2.03285 0.00076 -0.00025 0.00513 0.00488 2.03774 R14 2.02632 0.00098 0.00008 0.00457 0.00465 2.03097 R15 2.02416 0.00013 -0.00168 0.00448 0.00280 2.02696 A1 2.02819 -0.00047 0.00061 -0.00497 -0.00439 2.02380 A2 2.13891 0.00062 0.00173 -0.00096 0.00075 2.13966 A3 2.11526 -0.00010 -0.00216 0.00654 0.00436 2.11962 A4 2.08161 -0.00290 -0.00078 -0.02158 -0.02261 2.05899 A5 2.19843 0.00633 0.00384 0.04393 0.04751 2.24594 A6 2.00314 -0.00343 -0.00309 -0.02243 -0.02578 1.97736 A7 1.87766 -0.00087 -0.00148 -0.00895 -0.01043 1.86723 A8 1.90090 -0.00083 -0.00099 0.00613 0.00520 1.90610 A9 2.02302 0.00346 0.00637 0.00862 0.01501 2.03803 A10 1.85868 -0.00003 -0.00247 0.00096 -0.00152 1.85717 A11 1.89279 -0.00133 -0.00395 0.00116 -0.00278 1.89001 A12 1.90390 -0.00065 0.00163 -0.00844 -0.00684 1.89705 A13 1.90670 -0.00051 -0.00194 0.00200 0.00029 1.90699 A14 1.89874 -0.00212 -0.00529 -0.00095 -0.00628 1.89246 A15 2.01484 0.00413 0.01060 -0.00184 0.00883 2.02367 A16 1.85083 0.00035 -0.00285 0.00676 0.00394 1.85477 A17 1.90306 -0.00129 0.00359 -0.00559 -0.00189 1.90116 A18 1.88263 -0.00085 -0.00557 0.00041 -0.00526 1.87737 A19 2.20389 0.00409 0.00900 0.00761 0.01662 2.22051 A20 1.99827 -0.00173 -0.00191 -0.01216 -0.01406 1.98421 A21 2.08102 -0.00236 -0.00713 0.00458 -0.00255 2.07847 A22 2.11348 0.00008 -0.00140 0.00347 0.00207 2.11556 A23 2.13520 0.00061 0.00101 0.00305 0.00406 2.13926 A24 2.03448 -0.00069 0.00036 -0.00647 -0.00611 2.02837 D1 3.08377 0.00139 0.01502 0.03589 0.05089 3.13466 D2 -0.06021 0.00092 0.01133 -0.00674 0.00462 -0.05560 D3 -0.01251 0.00005 0.00248 0.01909 0.02155 0.00904 D4 3.12670 -0.00042 -0.00121 -0.02354 -0.02473 3.10197 D5 -2.09755 -0.00035 0.00633 -0.09452 -0.08817 -2.18572 D6 2.17763 0.00056 0.01048 -0.09405 -0.08353 2.09410 D7 0.02361 -0.00043 0.00431 -0.09408 -0.08980 -0.06619 D8 1.04175 -0.00080 0.00281 -0.13548 -0.13267 0.90908 D9 -0.96626 0.00011 0.00695 -0.13501 -0.12803 -1.09429 D10 -3.12028 -0.00088 0.00079 -0.13504 -0.13430 3.02861 D11 -0.76177 -0.00070 -0.00903 -0.09671 -0.10579 -0.86756 D12 -2.77485 0.00031 -0.00188 -0.10533 -0.10720 -2.88206 D13 1.38982 0.00020 0.00234 -0.10388 -0.10159 1.28823 D14 1.35130 -0.00051 -0.00971 -0.10162 -0.11134 1.23996 D15 -0.66179 0.00051 -0.00256 -0.11023 -0.11275 -0.77454 D16 -2.78030 0.00040 0.00166 -0.10878 -0.10713 -2.88743 D17 -2.91423 -0.00161 -0.01390 -0.10437 -0.11825 -3.03248 D18 1.35587 -0.00060 -0.00675 -0.11298 -0.11966 1.23621 D19 -0.76264 -0.00071 -0.00253 -0.11154 -0.11405 -0.87668 D20 -0.17604 -0.00037 -0.04127 0.13207 0.09088 -0.08516 D21 2.96251 -0.00044 -0.04574 0.14110 0.09545 3.05796 D22 1.97748 0.00094 -0.03263 0.12892 0.09619 2.07367 D23 -1.16716 0.00087 -0.03709 0.13795 0.10077 -1.06639 D24 -2.30321 0.00024 -0.03712 0.13422 0.09709 -2.20612 D25 0.83534 0.00018 -0.04159 0.14325 0.10167 0.93701 D26 3.13258 0.00007 -0.00005 0.00101 0.00095 3.13353 D27 -0.01669 -0.00038 -0.00300 0.00764 0.00463 -0.01207 D28 -0.00583 0.00014 0.00453 -0.00838 -0.00383 -0.00966 D29 3.12808 -0.00031 0.00159 -0.00175 -0.00016 3.12793 Item Value Threshold Converged? Maximum Force 0.006329 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.294292 0.001800 NO RMS Displacement 0.097847 0.001200 NO Predicted change in Energy=-1.008629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259156 -3.678139 3.187325 2 1 0 -4.690701 -3.004985 2.472494 3 1 0 -4.943963 -4.344497 3.678866 4 6 0 -2.968969 -3.685777 3.468522 5 1 0 -2.615387 -4.391287 4.205861 6 6 0 -1.855186 -2.856545 2.846520 7 1 0 -1.100035 -3.553608 2.492819 8 1 0 -1.380416 -2.255476 3.621123 9 6 0 -2.247721 -1.933257 1.675698 10 1 0 -2.821137 -2.502682 0.945830 11 1 0 -1.340104 -1.615849 1.169258 12 6 0 -3.024737 -0.685873 2.046517 13 6 0 -3.474420 -0.352426 3.238231 14 1 0 -3.209176 -0.026699 1.213299 15 1 0 -4.011557 0.565322 3.394095 16 1 0 -3.333582 -0.971708 4.102620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072544 0.000000 3 H 1.074526 1.820375 0.000000 4 C 1.320497 2.102359 2.092548 0.000000 5 H 2.061061 3.038638 2.387924 1.080015 0.000000 6 C 2.563248 2.863927 3.528080 1.521521 2.186583 7 H 3.236957 3.632393 4.099755 2.112434 2.435674 8 H 3.240262 3.583169 4.131127 2.143023 2.535499 9 C 3.061944 2.784177 4.134789 2.608782 3.546662 10 H 2.910996 2.465417 3.920225 2.790259 3.773190 11 H 4.104449 3.854170 5.170247 3.496344 4.307013 12 C 3.432039 2.887071 4.442243 3.320337 4.308181 13 C 3.417422 3.016913 4.276721 3.379311 4.241066 14 H 4.281618 3.556779 5.266107 4.304948 5.325189 15 H 4.255704 3.749357 5.005676 4.377713 5.213082 16 H 3.003203 2.938248 3.761463 2.810907 3.495709 6 7 8 9 10 6 C 0.000000 7 H 1.086854 0.000000 8 H 1.089358 1.742650 0.000000 9 C 1.541872 2.147185 2.154234 0.000000 10 H 2.161228 2.541616 3.048603 1.088925 0.000000 11 H 2.148917 2.358889 2.534244 1.086737 1.740647 12 C 2.592233 3.482465 2.765290 1.515662 2.133954 13 C 3.007651 4.054738 2.855355 2.538765 3.210215 14 H 3.536768 4.304036 3.756252 2.184759 2.520437 15 H 4.081537 5.123947 3.864109 3.508120 4.101676 16 H 2.704821 3.774440 2.386369 2.827300 3.545674 11 12 13 14 15 11 H 0.000000 12 C 2.114811 0.000000 13 C 3.229890 1.316656 0.000000 14 H 2.453725 1.078323 2.068043 0.000000 15 H 4.104152 2.086927 1.074742 2.397952 0.000000 16 H 3.604648 2.098725 1.072620 3.042482 1.823216 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 1.647132 1.014616 0.557825 2 1 0 0.838433 1.211018 1.234420 3 1 0 2.480878 1.690233 0.612734 4 6 0 1.624522 0.017206 -0.307263 5 1 0 2.477113 -0.108129 -0.958271 6 6 0 0.561883 -1.055584 -0.494195 7 1 0 1.063792 -2.016498 -0.416831 8 1 0 0.166402 -0.995690 -1.507461 9 6 0 -0.618064 -1.044714 0.498264 10 1 0 -0.231799 -0.992195 1.515023 11 1 0 -1.141529 -1.993855 0.420071 12 6 0 -1.639066 0.058238 0.302607 13 6 0 -1.582484 1.052372 -0.558833 14 1 0 -2.488848 -0.016093 0.962248 15 1 0 -2.369680 1.781485 -0.620372 16 1 0 -0.758302 1.186921 -1.231986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1836061 2.6701418 2.1574169 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 223.6441349777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.013642 0.008571 0.004069 Ang= 1.90 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=4723825. 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) = -231.687216063 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005435530 0.002483089 -0.001513904 2 1 0.000651292 0.000018800 -0.000124360 3 1 0.001421092 0.000179394 0.000356872 4 6 -0.001993390 -0.004427628 -0.000165933 5 1 -0.000180987 0.001941096 -0.000395464 6 6 -0.003448394 0.002118064 0.001275287 7 1 0.000260189 0.000254832 -0.000158891 8 1 -0.000635457 -0.002056294 -0.000542675 9 6 -0.003088429 -0.001927197 0.001487621 10 1 0.000724751 0.000734606 0.000791269 11 1 0.000535502 -0.000371542 0.000252179 12 6 -0.001284169 0.000053554 -0.001349598 13 6 0.001782285 0.001390498 0.000164400 14 1 -0.000119372 0.000036293 0.001107090 15 1 0.000440184 -0.000649834 -0.000371430 16 1 -0.000500626 0.000222268 -0.000812464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435530 RMS 0.001584317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007047202 RMS 0.001554282 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.25D-04 DEPred=-1.01D-03 R= 1.24D-01 Trust test= 1.24D-01 RLast= 5.02D-01 DXMaxT set to 1.36D+00 ITU= 0 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00242 0.01103 0.01631 0.02524 Eigenvalues --- 0.02690 0.03045 0.03098 0.03310 0.03559 Eigenvalues --- 0.04077 0.05214 0.05241 0.09819 0.09977 Eigenvalues --- 0.13107 0.14530 0.15358 0.15878 0.15984 Eigenvalues --- 0.16023 0.16068 0.16086 0.21376 0.22320 Eigenvalues --- 0.23230 0.25086 0.28572 0.29246 0.31587 Eigenvalues --- 0.31761 0.31855 0.31883 0.32444 0.33431 Eigenvalues --- 0.33868 0.33872 0.33885 0.36039 0.45743 Eigenvalues --- 0.60335 0.63419 RFO step: Lambda=-4.19730510D-04 EMin= 2.27020270D-03 Quartic linear search produced a step of -0.46858. Iteration 1 RMS(Cart)= 0.05519234 RMS(Int)= 0.00075657 Iteration 2 RMS(Cart)= 0.00125625 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00004289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02681 -0.00017 -0.00193 -0.00012 -0.00205 2.02476 R2 2.03056 -0.00085 -0.00231 -0.00048 -0.00279 2.02777 R3 2.49538 -0.00705 -0.00515 -0.00523 -0.01038 2.48500 R4 2.04093 -0.00160 -0.00336 -0.00360 -0.00696 2.03398 R5 2.87526 -0.00476 -0.00934 -0.00342 -0.01276 2.86250 R6 2.05386 0.00007 -0.00092 0.00074 -0.00018 2.05368 R7 2.05859 -0.00180 -0.00400 -0.00331 -0.00731 2.05128 R8 2.91372 -0.00089 -0.00121 -0.00136 -0.00257 2.91114 R9 2.05777 -0.00130 -0.00318 -0.00250 -0.00568 2.05209 R10 2.05364 0.00022 -0.00190 0.00103 -0.00086 2.05277 R11 2.86419 0.00039 -0.00473 0.00400 -0.00073 2.86346 R12 2.48812 -0.00127 0.00046 -0.00166 -0.00120 2.48692 R13 2.03774 -0.00081 -0.00229 -0.00110 -0.00339 2.03434 R14 2.03097 -0.00083 -0.00218 -0.00121 -0.00339 2.02758 R15 2.02696 -0.00085 -0.00131 -0.00071 -0.00202 2.02494 A1 2.02380 0.00122 0.00206 0.00284 0.00495 2.02875 A2 2.13966 -0.00003 -0.00035 0.00324 0.00293 2.14259 A3 2.11962 -0.00120 -0.00204 -0.00580 -0.00780 2.11182 A4 2.05899 0.00323 0.01060 0.00798 0.01853 2.07752 A5 2.24594 -0.00544 -0.02226 -0.00416 -0.02646 2.21948 A6 1.97736 0.00222 0.01208 -0.00328 0.00876 1.98612 A7 1.86723 -0.00002 0.00489 -0.00133 0.00353 1.87076 A8 1.90610 0.00027 -0.00244 0.00119 -0.00130 1.90481 A9 2.03803 -0.00122 -0.00703 0.00717 0.00011 2.03814 A10 1.85717 -0.00041 0.00071 -0.00879 -0.00804 1.84913 A11 1.89001 0.00017 0.00130 -0.01091 -0.00960 1.88041 A12 1.89705 0.00123 0.00321 0.01069 0.01393 1.91098 A13 1.90699 -0.00102 -0.00014 0.00736 0.00712 1.91410 A14 1.89246 -0.00118 0.00294 -0.01709 -0.01412 1.87834 A15 2.02367 0.00316 -0.00414 0.01584 0.01164 2.03531 A16 1.85477 0.00046 -0.00185 -0.00588 -0.00771 1.84706 A17 1.90116 -0.00032 0.00089 0.00227 0.00302 1.90419 A18 1.87737 -0.00129 0.00246 -0.00466 -0.00215 1.87522 A19 2.22051 0.00065 -0.00779 0.00899 0.00114 2.22165 A20 1.98421 0.00044 0.00659 -0.00066 0.00587 1.99007 A21 2.07847 -0.00109 0.00119 -0.00831 -0.00718 2.07129 A22 2.11556 -0.00031 -0.00097 -0.00207 -0.00309 2.11247 A23 2.13926 0.00009 -0.00190 0.00227 0.00032 2.13958 A24 2.02837 0.00022 0.00286 -0.00026 0.00255 2.03092 D1 3.13466 -0.00003 -0.02385 0.01567 -0.00823 3.12643 D2 -0.05560 0.00032 -0.00216 0.03018 0.02808 -0.02752 D3 0.00904 -0.00003 -0.01010 -0.00678 -0.01694 -0.00790 D4 3.10197 0.00032 0.01159 0.00773 0.01937 3.12134 D5 -2.18572 0.00032 0.04131 -0.01477 0.02658 -2.15914 D6 2.09410 0.00068 0.03914 -0.00438 0.03478 2.12888 D7 -0.06619 -0.00029 0.04208 -0.02524 0.01690 -0.04929 D8 0.90908 0.00070 0.06217 -0.00056 0.06157 0.97065 D9 -1.09429 0.00105 0.05999 0.00984 0.06977 -1.02452 D10 3.02861 0.00009 0.06293 -0.01103 0.05189 3.08049 D11 -0.86756 0.00045 0.04957 -0.01329 0.03627 -0.83129 D12 -2.88206 0.00109 0.05023 -0.00092 0.04932 -2.83274 D13 1.28823 0.00153 0.04760 0.00749 0.05515 1.34338 D14 1.23996 -0.00028 0.05217 -0.01867 0.03349 1.27345 D15 -0.77454 0.00036 0.05283 -0.00630 0.04654 -0.72800 D16 -2.88743 0.00080 0.05020 0.00211 0.05237 -2.83506 D17 -3.03248 -0.00003 0.05541 -0.02920 0.02614 -3.00634 D18 1.23621 0.00062 0.05607 -0.01684 0.03919 1.27540 D19 -0.87668 0.00105 0.05344 -0.00843 0.04502 -0.83167 D20 -0.08516 0.00036 -0.04258 0.06648 0.02391 -0.06125 D21 3.05796 -0.00034 -0.04473 0.04664 0.00186 3.05983 D22 2.07367 0.00107 -0.04508 0.08981 0.04478 2.11846 D23 -1.06639 0.00037 -0.04722 0.06997 0.02274 -1.04365 D24 -2.20612 0.00077 -0.04550 0.08162 0.03615 -2.16997 D25 0.93701 0.00007 -0.04764 0.06178 0.01410 0.95111 D26 3.13353 -0.00037 -0.00044 -0.00868 -0.00909 3.12444 D27 -0.01207 -0.00078 -0.00217 -0.02623 -0.02836 -0.04042 D28 -0.00966 0.00037 0.00180 0.01212 0.01388 0.00421 D29 3.12793 -0.00005 0.00007 -0.00543 -0.00539 3.12253 Item Value Threshold Converged? Maximum Force 0.007047 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.149277 0.001800 NO RMS Displacement 0.055124 0.001200 NO Predicted change in Energy=-5.179383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.241044 -3.728053 3.146663 2 1 0 -4.656226 -3.083979 2.397789 3 1 0 -4.927694 -4.393162 3.634080 4 6 0 -2.966574 -3.713970 3.470337 5 1 0 -2.616215 -4.377615 4.241907 6 6 0 -1.876972 -2.856311 2.860653 7 1 0 -1.103709 -3.528757 2.498815 8 1 0 -1.413505 -2.261526 3.641496 9 6 0 -2.287070 -1.940401 1.691851 10 1 0 -2.871176 -2.505854 0.971921 11 1 0 -1.380336 -1.645435 1.171433 12 6 0 -3.036205 -0.673642 2.052660 13 6 0 -3.433725 -0.295704 3.248924 14 1 0 -3.232210 -0.026688 1.214839 15 1 0 -3.946891 0.635530 3.392750 16 1 0 -3.286695 -0.897919 4.122962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071457 0.000000 3 H 1.073049 1.821008 0.000000 4 C 1.315004 2.098135 2.081851 0.000000 5 H 2.064353 3.039063 2.390110 1.076334 0.000000 6 C 2.535857 2.826717 3.502429 1.514770 2.183737 7 H 3.209719 3.581677 4.081530 2.109130 2.458984 8 H 3.223435 3.569099 4.110164 2.133286 2.506957 9 C 3.021620 2.723787 4.094043 2.601977 3.542757 10 H 2.846017 2.356636 3.857239 2.776821 3.776414 11 H 4.052466 3.782170 5.118435 3.475622 4.291854 12 C 3.460911 2.924604 4.462449 3.355332 4.323032 13 C 3.527498 3.161236 4.378293 3.457136 4.279758 14 H 4.295323 3.574105 5.271954 4.330576 5.336024 15 H 4.380404 3.915080 5.129128 4.459281 5.255795 16 H 3.142229 3.103336 3.892122 2.908357 3.545698 6 7 8 9 10 6 C 0.000000 7 H 1.086760 0.000000 8 H 1.085489 1.734234 0.000000 9 C 1.540510 2.138788 2.160406 0.000000 10 H 2.163001 2.549840 3.051415 1.085917 0.000000 11 H 2.136898 2.320640 2.545953 1.086281 1.732839 12 C 2.600138 3.476389 2.771088 1.515277 2.133596 13 C 3.021745 4.055153 2.846025 2.538567 3.222726 14 H 3.542901 4.294602 3.767075 2.187037 2.517066 15 H 4.093977 5.120946 3.856534 3.504780 4.109242 16 H 2.723242 3.784785 2.366448 2.827777 3.561906 11 12 13 14 15 11 H 0.000000 12 C 2.112544 0.000000 13 C 3.217786 1.316019 0.000000 14 H 2.460014 1.076528 2.061669 0.000000 15 H 4.089529 2.083056 1.072950 2.385916 0.000000 16 H 3.592284 2.097426 1.071551 3.036312 1.822232 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 1.671926 0.997408 0.568354 2 1 0 0.890270 1.139337 1.287305 3 1 0 2.491556 1.688323 0.616063 4 6 0 1.643364 0.041820 -0.334569 5 1 0 2.454752 -0.037225 -1.037346 6 6 0 0.575510 -1.017735 -0.512221 7 1 0 1.069551 -1.984095 -0.456382 8 1 0 0.168819 -0.948267 -1.516244 9 6 0 -0.576869 -1.019947 0.510123 10 1 0 -0.173328 -0.951171 1.515927 11 1 0 -1.065672 -1.988329 0.452557 12 6 0 -1.645298 0.039501 0.330977 13 6 0 -1.669098 1.004656 -0.563348 14 1 0 -2.469700 -0.048973 1.017596 15 1 0 -2.488836 1.695352 -0.610152 16 1 0 -0.874617 1.160834 -1.265225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3179641 2.5743667 2.1441469 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 223.4811201681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.002396 -0.007416 -0.008599 Ang= -1.33 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=4723737. 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) = -231.687661700 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000568305 -0.001121426 -0.000370093 2 1 0.000111162 0.000664834 -0.000132374 3 1 -0.000535445 -0.000096142 0.000184256 4 6 0.000838787 0.001911193 -0.000034492 5 1 -0.000162970 -0.000559902 0.000391106 6 6 -0.000582141 -0.000669632 -0.000908246 7 1 0.000542426 -0.000482988 -0.000118308 8 1 0.000090204 0.000739309 0.000408798 9 6 -0.000184910 0.000247176 0.000929699 10 1 -0.000443003 -0.000706858 0.000153881 11 1 0.000584722 0.000891469 -0.000468947 12 6 0.000343746 -0.000159525 0.000501314 13 6 -0.000051300 -0.000896307 -0.000570575 14 1 -0.000144339 -0.000034155 -0.000639451 15 1 -0.000027949 0.000463035 0.000337649 16 1 0.000189315 -0.000190083 0.000335782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911193 RMS 0.000572864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788057 RMS 0.000542995 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 Update second derivatives using D2CorX and points 7 8 9 DE= -4.46D-04 DEPred=-5.18D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.2849D+00 6.0331D-01 Trust test= 8.60D-01 RLast= 2.01D-01 DXMaxT set to 1.36D+00 ITU= 1 0 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00249 0.01090 0.01623 0.02580 Eigenvalues --- 0.02693 0.03019 0.03114 0.03339 0.03507 Eigenvalues --- 0.04556 0.05212 0.05347 0.09886 0.10065 Eigenvalues --- 0.13135 0.14921 0.15688 0.15867 0.15970 Eigenvalues --- 0.16018 0.16047 0.16874 0.21612 0.21899 Eigenvalues --- 0.23122 0.25594 0.28474 0.29272 0.31596 Eigenvalues --- 0.31693 0.31835 0.31860 0.32964 0.33625 Eigenvalues --- 0.33868 0.33877 0.33886 0.38667 0.46061 Eigenvalues --- 0.60222 0.64074 RFO step: Lambda=-7.92401953D-05 EMin= 2.20886938D-03 Quartic linear search produced a step of -0.12972. Iteration 1 RMS(Cart)= 0.01878433 RMS(Int)= 0.00017092 Iteration 2 RMS(Cart)= 0.00025016 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02476 0.00045 0.00027 0.00064 0.00090 2.02566 R2 2.02777 0.00049 0.00036 0.00059 0.00095 2.02872 R3 2.48500 0.00105 0.00135 -0.00078 0.00056 2.48556 R4 2.03398 0.00057 0.00090 0.00017 0.00108 2.03505 R5 2.86250 -0.00021 0.00165 -0.00216 -0.00050 2.86200 R6 2.05368 0.00072 0.00002 0.00155 0.00157 2.05525 R7 2.05128 0.00074 0.00095 0.00055 0.00150 2.05277 R8 2.91114 -0.00074 0.00033 -0.00191 -0.00158 2.90956 R9 2.05209 0.00050 0.00074 0.00024 0.00097 2.05306 R10 2.05277 0.00095 0.00011 0.00223 0.00234 2.05512 R11 2.86346 -0.00084 0.00009 -0.00081 -0.00072 2.86274 R12 2.48692 -0.00012 0.00016 -0.00063 -0.00048 2.48644 R13 2.03434 0.00050 0.00044 0.00051 0.00095 2.03529 R14 2.02758 0.00046 0.00044 0.00054 0.00098 2.02856 R15 2.02494 0.00041 0.00026 -0.00002 0.00024 2.02518 A1 2.02875 0.00008 -0.00064 0.00141 0.00076 2.02951 A2 2.14259 -0.00070 -0.00038 -0.00306 -0.00345 2.13914 A3 2.11182 0.00061 0.00101 0.00160 0.00261 2.11443 A4 2.07752 -0.00011 -0.00240 0.00093 -0.00147 2.07606 A5 2.21948 -0.00058 0.00343 -0.00518 -0.00174 2.21774 A6 1.98612 0.00069 -0.00114 0.00420 0.00307 1.98919 A7 1.87076 0.00061 -0.00046 0.00276 0.00231 1.87307 A8 1.90481 0.00060 0.00017 0.00024 0.00039 1.90520 A9 2.03814 -0.00179 -0.00001 -0.00598 -0.00600 2.03214 A10 1.84913 -0.00014 0.00104 0.00082 0.00186 1.85099 A11 1.88041 0.00071 0.00125 0.00366 0.00491 1.88532 A12 1.91098 0.00016 -0.00181 -0.00076 -0.00258 1.90840 A13 1.91410 -0.00027 -0.00092 -0.00416 -0.00507 1.90903 A14 1.87834 0.00101 0.00183 0.00402 0.00585 1.88419 A15 2.03531 -0.00130 -0.00151 -0.00089 -0.00240 2.03291 A16 1.84706 0.00005 0.00100 0.00257 0.00358 1.85064 A17 1.90419 0.00066 -0.00039 0.00100 0.00061 1.90479 A18 1.87522 -0.00002 0.00028 -0.00206 -0.00179 1.87343 A19 2.22165 -0.00115 -0.00015 -0.00234 -0.00248 2.21916 A20 1.99007 0.00022 -0.00076 0.00080 0.00004 1.99012 A21 2.07129 0.00093 0.00093 0.00149 0.00243 2.07372 A22 2.11247 0.00036 0.00040 0.00151 0.00191 2.11438 A23 2.13958 -0.00021 -0.00004 -0.00074 -0.00079 2.13879 A24 2.03092 -0.00014 -0.00033 -0.00069 -0.00102 2.02990 D1 3.12643 -0.00023 0.00107 -0.00142 -0.00035 3.12607 D2 -0.02752 -0.00037 -0.00364 -0.00663 -0.01027 -0.03779 D3 -0.00790 0.00021 0.00220 0.00606 0.00826 0.00037 D4 3.12134 0.00007 -0.00251 0.00086 -0.00165 3.11969 D5 -2.15914 0.00016 -0.00345 0.01343 0.00998 -2.14916 D6 2.12888 -0.00030 -0.00451 0.01091 0.00640 2.13528 D7 -0.04929 0.00036 -0.00219 0.01637 0.01417 -0.03512 D8 0.97065 0.00002 -0.00799 0.00844 0.00046 0.97111 D9 -1.02452 -0.00044 -0.00905 0.00593 -0.00312 -1.02764 D10 3.08049 0.00022 -0.00673 0.01138 0.00465 3.08514 D11 -0.83129 -0.00001 -0.00471 -0.01111 -0.01581 -0.84710 D12 -2.83274 -0.00047 -0.00640 -0.01417 -0.02056 -2.85330 D13 1.34338 -0.00035 -0.00715 -0.01400 -0.02114 1.32224 D14 1.27345 0.00013 -0.00434 -0.00867 -0.01302 1.26043 D15 -0.72800 -0.00033 -0.00604 -0.01174 -0.01778 -0.74577 D16 -2.83506 -0.00021 -0.00679 -0.01156 -0.01836 -2.85342 D17 -3.00634 0.00043 -0.00339 -0.00613 -0.00952 -3.01586 D18 1.27540 -0.00004 -0.00508 -0.00919 -0.01428 1.26112 D19 -0.83167 0.00009 -0.00584 -0.00901 -0.01486 -0.84652 D20 -0.06125 0.00042 -0.00310 0.03356 0.03046 -0.03079 D21 3.05983 0.00050 -0.00024 0.03039 0.03016 3.08999 D22 2.11846 -0.00039 -0.00581 0.02808 0.02226 2.14072 D23 -1.04365 -0.00031 -0.00295 0.02491 0.02196 -1.02170 D24 -2.16997 -0.00001 -0.00469 0.03051 0.02582 -2.14414 D25 0.95111 0.00007 -0.00183 0.02734 0.02552 0.97663 D26 3.12444 -0.00017 0.00118 -0.00644 -0.00527 3.11918 D27 -0.04042 0.00016 0.00368 -0.00258 0.00109 -0.03933 D28 0.00421 -0.00025 -0.00180 -0.00313 -0.00492 -0.00071 D29 3.12253 0.00008 0.00070 0.00073 0.00143 3.12397 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.074494 0.001800 NO RMS Displacement 0.018730 0.001200 NO Predicted change in Energy=-4.980334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.240947 -3.715762 3.136974 2 1 0 -4.645069 -3.070390 2.382504 3 1 0 -4.937022 -4.372598 3.623352 4 6 0 -2.969116 -3.703449 3.472103 5 1 0 -2.628233 -4.367156 4.248642 6 6 0 -1.872205 -2.856681 2.860966 7 1 0 -1.101096 -3.534932 2.502888 8 1 0 -1.407972 -2.258332 3.639727 9 6 0 -2.282802 -1.942570 1.692030 10 1 0 -2.859223 -2.515871 0.971336 11 1 0 -1.377737 -1.632933 1.174650 12 6 0 -3.048355 -0.686361 2.053672 13 6 0 -3.429261 -0.305922 3.254264 14 1 0 -3.271631 -0.051539 1.212753 15 1 0 -3.953110 0.619101 3.403412 16 1 0 -3.252468 -0.898091 4.129808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071934 0.000000 3 H 1.073554 1.822275 0.000000 4 C 1.315301 2.096856 2.084056 0.000000 5 H 2.064212 3.038371 2.391971 1.076903 0.000000 6 C 2.534786 2.821944 3.503190 1.514503 2.186037 7 H 3.208338 3.576316 4.083069 2.111226 2.464224 8 H 3.225309 3.566349 4.113950 2.133925 2.511365 9 C 3.011047 2.707220 4.084107 2.596225 3.540368 10 H 2.835293 2.342676 3.846801 2.770606 3.771120 11 H 4.048069 3.768376 5.115703 3.478192 4.299900 12 C 3.431193 2.888117 4.429368 3.334823 4.306118 13 C 3.507078 3.143316 4.352864 3.435459 4.257236 14 H 4.250732 3.516832 5.220734 4.304953 5.315556 15 H 4.352571 3.890168 5.092496 4.433666 5.228047 16 H 3.146757 3.116295 3.894409 2.895324 3.526785 6 7 8 9 10 6 C 0.000000 7 H 1.087591 0.000000 8 H 1.086280 1.736746 0.000000 9 C 1.539675 2.142320 2.158370 0.000000 10 H 2.158948 2.544631 3.048405 1.086433 0.000000 11 H 2.141429 2.336310 2.543353 1.087520 1.736582 12 C 2.597179 3.479650 2.770834 1.514898 2.134088 13 C 3.014212 4.051102 2.836564 2.536446 3.228092 14 H 3.541725 4.302290 3.772713 2.187118 2.510238 15 H 4.087232 5.118683 3.848791 3.504413 4.115779 16 H 2.711303 3.772030 2.343631 2.823819 3.570407 11 12 13 14 15 11 H 0.000000 12 C 2.111787 0.000000 13 C 3.208505 1.315768 0.000000 14 H 2.467609 1.077031 2.063328 0.000000 15 H 4.083085 2.084373 1.073466 2.390222 0.000000 16 H 3.575972 2.096863 1.071680 3.037471 1.822202 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 1.655255 1.000246 0.571310 2 1 0 0.869470 1.131365 1.288522 3 1 0 2.466098 1.702096 0.620890 4 6 0 1.633704 0.048623 -0.336416 5 1 0 2.447630 -0.020931 -1.038134 6 6 0 0.577400 -1.022556 -0.511115 7 1 0 1.079874 -1.985345 -0.452709 8 1 0 0.167038 -0.958270 -1.514845 9 6 0 -0.573727 -1.023230 0.511385 10 1 0 -0.164011 -0.958735 1.515531 11 1 0 -1.073982 -1.987059 0.452414 12 6 0 -1.632352 0.046317 0.337322 13 6 0 -1.660004 0.996283 -0.572647 14 1 0 -2.443974 -0.021228 1.042093 15 1 0 -2.472794 1.695870 -0.620407 16 1 0 -0.877007 1.128135 -1.292389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2936851 2.5999418 2.1646752 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 223.7890150344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001596 0.000391 -0.000924 Ang= 0.22 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=4723737. 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) = -231.687713038 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629638 -0.000276998 -0.000139220 2 1 -0.000044998 0.000073710 0.000119206 3 1 -0.000072829 -0.000010177 -0.000060369 4 6 0.000555438 0.000114968 -0.000126452 5 1 -0.000074874 -0.000014385 0.000249626 6 6 -0.000069844 0.000225238 -0.000108285 7 1 0.000045964 0.000081776 -0.000079952 8 1 0.000153171 0.000044184 0.000173272 9 6 -0.000030896 -0.000131504 0.000018643 10 1 -0.000018608 -0.000054755 -0.000075602 11 1 0.000041541 0.000061278 -0.000060277 12 6 0.000104080 0.000023733 0.000072356 13 6 0.000123000 -0.000012040 -0.000094717 14 1 -0.000011080 -0.000080252 -0.000181675 15 1 -0.000021060 0.000050631 0.000087633 16 1 -0.000049367 -0.000095407 0.000205813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629638 RMS 0.000161302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745241 RMS 0.000137639 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 7 8 9 10 DE= -5.13D-05 DEPred=-4.98D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 2.2849D+00 2.5849D-01 Trust test= 1.03D+00 RLast= 8.62D-02 DXMaxT set to 1.36D+00 ITU= 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00216 0.00252 0.01097 0.01621 0.02543 Eigenvalues --- 0.02698 0.03011 0.03104 0.03421 0.03585 Eigenvalues --- 0.04613 0.05210 0.05361 0.09831 0.10031 Eigenvalues --- 0.12938 0.14974 0.15576 0.15881 0.15992 Eigenvalues --- 0.16026 0.16096 0.16504 0.21525 0.22362 Eigenvalues --- 0.23368 0.25466 0.28404 0.29504 0.31621 Eigenvalues --- 0.31775 0.31806 0.31878 0.32846 0.33753 Eigenvalues --- 0.33869 0.33875 0.33948 0.37372 0.45315 Eigenvalues --- 0.60221 0.63655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.39236788D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03247 -0.03247 Iteration 1 RMS(Cart)= 0.00333801 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02566 -0.00002 0.00003 -0.00029 -0.00026 2.02540 R2 2.02872 0.00003 0.00003 -0.00019 -0.00016 2.02857 R3 2.48556 0.00075 0.00002 0.00109 0.00111 2.48667 R4 2.03505 0.00017 0.00003 0.00041 0.00045 2.03550 R5 2.86200 0.00027 -0.00002 0.00069 0.00068 2.86267 R6 2.05525 0.00001 0.00005 -0.00028 -0.00022 2.05502 R7 2.05277 0.00021 0.00005 0.00030 0.00035 2.05312 R8 2.90956 -0.00016 -0.00005 -0.00060 -0.00065 2.90891 R9 2.05306 0.00009 0.00003 -0.00004 0.00000 2.05306 R10 2.05512 0.00008 0.00008 -0.00002 0.00006 2.05518 R11 2.86274 -0.00015 -0.00002 -0.00079 -0.00081 2.86193 R12 2.48644 0.00015 -0.00002 0.00025 0.00023 2.48667 R13 2.03529 0.00010 0.00003 0.00006 0.00009 2.03539 R14 2.02856 0.00007 0.00003 -0.00002 0.00001 2.02857 R15 2.02518 0.00021 0.00001 0.00048 0.00048 2.02567 A1 2.02951 -0.00008 0.00002 -0.00041 -0.00039 2.02913 A2 2.13914 -0.00002 -0.00011 0.00005 -0.00006 2.13908 A3 2.11443 0.00009 0.00008 0.00033 0.00041 2.11484 A4 2.07606 -0.00022 -0.00005 -0.00087 -0.00092 2.07514 A5 2.21774 0.00023 -0.00006 0.00054 0.00048 2.21822 A6 1.98919 -0.00001 0.00010 0.00036 0.00046 1.98966 A7 1.87307 0.00007 0.00008 0.00050 0.00058 1.87365 A8 1.90520 0.00001 0.00001 0.00010 0.00011 1.90531 A9 2.03214 -0.00003 -0.00019 0.00010 -0.00010 2.03205 A10 1.85099 -0.00003 0.00006 -0.00064 -0.00058 1.85041 A11 1.88532 -0.00009 0.00016 -0.00125 -0.00109 1.88423 A12 1.90840 0.00007 -0.00008 0.00108 0.00099 1.90939 A13 1.90903 0.00006 -0.00016 0.00075 0.00058 1.90962 A14 1.88419 0.00014 0.00019 0.00047 0.00066 1.88485 A15 2.03291 -0.00030 -0.00008 -0.00139 -0.00147 2.03145 A16 1.85064 -0.00005 0.00012 -0.00010 0.00002 1.85066 A17 1.90479 0.00015 0.00002 0.00082 0.00084 1.90563 A18 1.87343 0.00002 -0.00006 -0.00049 -0.00054 1.87289 A19 2.21916 -0.00014 -0.00008 -0.00089 -0.00097 2.21819 A20 1.99012 -0.00009 0.00000 -0.00045 -0.00045 1.98967 A21 2.07372 0.00023 0.00008 0.00135 0.00143 2.07516 A22 2.11438 0.00006 0.00006 0.00031 0.00037 2.11475 A23 2.13879 0.00004 -0.00003 0.00030 0.00027 2.13907 A24 2.02990 -0.00010 -0.00003 -0.00063 -0.00067 2.02923 D1 3.12607 -0.00014 -0.00001 -0.00470 -0.00471 3.12136 D2 -0.03779 -0.00011 -0.00033 -0.00306 -0.00339 -0.04118 D3 0.00037 -0.00005 0.00027 -0.00208 -0.00181 -0.00145 D4 3.11969 -0.00001 -0.00005 -0.00043 -0.00049 3.11920 D5 -2.14916 0.00004 0.00032 0.00475 0.00507 -2.14409 D6 2.13528 0.00004 0.00021 0.00519 0.00540 2.14068 D7 -0.03512 -0.00004 0.00046 0.00357 0.00403 -0.03109 D8 0.97111 0.00007 0.00001 0.00631 0.00632 0.97743 D9 -1.02764 0.00007 -0.00010 0.00675 0.00665 -1.02099 D10 3.08514 -0.00001 0.00015 0.00513 0.00528 3.09043 D11 -0.84710 0.00004 -0.00051 0.00076 0.00024 -0.84685 D12 -2.85330 0.00000 -0.00067 0.00023 -0.00044 -2.85374 D13 1.32224 0.00007 -0.00069 0.00144 0.00075 1.32299 D14 1.26043 0.00005 -0.00042 0.00051 0.00009 1.26052 D15 -0.74577 0.00000 -0.00058 -0.00002 -0.00059 -0.74637 D16 -2.85342 0.00008 -0.00060 0.00119 0.00060 -2.85282 D17 -3.01586 0.00000 -0.00031 -0.00036 -0.00067 -3.01653 D18 1.26112 -0.00005 -0.00046 -0.00089 -0.00135 1.25977 D19 -0.84652 0.00003 -0.00048 0.00032 -0.00016 -0.84669 D20 -0.03079 0.00001 0.00099 0.00109 0.00208 -0.02870 D21 3.08999 0.00002 0.00098 0.00192 0.00290 3.09288 D22 2.14072 0.00000 0.00072 0.00174 0.00246 2.14318 D23 -1.02170 0.00001 0.00071 0.00256 0.00328 -1.01842 D24 -2.14414 0.00003 0.00084 0.00178 0.00262 -2.14153 D25 0.97663 0.00003 0.00083 0.00261 0.00343 0.98006 D26 3.11918 -0.00001 -0.00017 -0.00008 -0.00025 3.11893 D27 -0.03933 -0.00005 0.00004 -0.00209 -0.00205 -0.04138 D28 -0.00071 -0.00002 -0.00016 -0.00092 -0.00108 -0.00179 D29 3.12397 -0.00005 0.00005 -0.00293 -0.00288 3.12108 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011047 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-3.214733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.241716 -3.718356 3.134396 2 1 0 -4.645945 -3.074812 2.378618 3 1 0 -4.937668 -4.374947 3.621098 4 6 0 -2.970162 -3.701837 3.472683 5 1 0 -2.630743 -4.361311 4.253784 6 6 0 -1.872947 -2.855108 2.861149 7 1 0 -1.101690 -3.532951 2.502979 8 1 0 -1.408210 -2.256753 3.639865 9 6 0 -2.283287 -1.942485 1.691416 10 1 0 -2.859455 -2.516120 0.970787 11 1 0 -1.378451 -1.632263 1.173920 12 6 0 -3.048264 -0.686612 2.053647 13 6 0 -3.425863 -0.306203 3.255426 14 1 0 -3.274374 -0.053361 1.212237 15 1 0 -3.949589 0.618593 3.406432 16 1 0 -3.247883 -0.898962 4.130644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071798 0.000000 3 H 1.073471 1.821870 0.000000 4 C 1.315887 2.097233 2.084751 0.000000 5 H 2.064377 3.038481 2.392150 1.077139 0.000000 6 C 2.535927 2.823229 3.504276 1.514861 2.186854 7 H 3.208243 3.575906 4.083366 2.111880 2.467691 8 H 3.228085 3.569718 4.116330 2.134458 2.510109 9 C 3.011868 2.708609 4.084885 2.596157 3.540787 10 H 2.834999 2.342152 3.846864 2.770860 3.772944 11 H 4.048893 3.769452 5.116544 3.478648 4.301337 12 C 3.432756 2.891659 4.430639 3.333369 4.303294 13 C 3.510420 3.150014 4.355910 3.432957 4.251215 14 H 4.250015 3.517217 5.219699 4.302736 5.312598 15 H 4.355280 3.896479 5.094882 4.430551 5.220805 16 H 3.151063 3.123860 3.898396 2.892431 3.519075 6 7 8 9 10 6 C 0.000000 7 H 1.087472 0.000000 8 H 1.086465 1.736417 0.000000 9 C 1.539330 2.141119 2.158929 0.000000 10 H 2.159069 2.543874 3.049157 1.086431 0.000000 11 H 2.141639 2.335724 2.543964 1.087552 1.736617 12 C 2.595343 3.477455 2.769694 1.514469 2.134323 13 C 3.010634 4.047203 2.832553 2.535552 3.228642 14 H 3.540154 4.300478 3.772384 2.186470 2.509110 15 H 4.083671 5.114887 3.844569 3.503849 4.116695 16 H 2.707134 3.767405 2.338559 2.822981 3.570823 11 12 13 14 15 11 H 0.000000 12 C 2.111031 0.000000 13 C 3.206711 1.315889 0.000000 14 H 2.467575 1.077081 2.064340 0.000000 15 H 4.081815 2.084700 1.073471 2.392055 0.000000 16 H 3.574175 2.097346 1.071936 3.038560 1.822045 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 1.659387 0.996569 0.572801 2 1 0 0.876004 1.127876 1.292397 3 1 0 2.471229 1.697211 0.621335 4 6 0 1.632154 0.047722 -0.338520 5 1 0 2.442436 -0.018759 -1.045097 6 6 0 0.573886 -1.022189 -0.512200 7 1 0 1.074470 -1.985880 -0.454669 8 1 0 0.162503 -0.957429 -1.515682 9 6 0 -0.574947 -1.022204 0.512358 10 1 0 -0.163746 -0.958894 1.515970 11 1 0 -1.077364 -1.984966 0.453747 12 6 0 -1.631634 0.048766 0.339001 13 6 0 -1.658673 0.996689 -0.573291 14 1 0 -2.441007 -0.015755 1.046712 15 1 0 -2.469718 1.698267 -0.621590 16 1 0 -0.875841 1.126212 -1.294017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940521 2.5986437 2.1663020 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 223.7923310038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000395 0.000758 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715640 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000145622 -0.000008856 0.000139179 2 1 -0.000027198 0.000030558 -0.000108684 3 1 -0.000044480 -0.000056747 0.000018785 4 6 -0.000052410 0.000048793 -0.000109812 5 1 -0.000010124 -0.000010339 -0.000010206 6 6 -0.000010497 0.000001380 -0.000033679 7 1 0.000060657 -0.000131952 0.000011569 8 1 0.000022096 0.000032082 0.000024143 9 6 0.000018655 -0.000023439 0.000092366 10 1 -0.000032735 -0.000048622 -0.000028344 11 1 0.000080133 -0.000034673 -0.000042812 12 6 -0.000142853 0.000074795 0.000152331 13 6 -0.000025172 -0.000041042 -0.000135256 14 1 0.000006589 0.000068446 -0.000009445 15 1 -0.000022705 0.000063361 0.000030823 16 1 0.000034424 0.000036255 0.000009044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152331 RMS 0.000065762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254339 RMS 0.000057876 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 7 8 9 10 11 DE= -2.60D-06 DEPred=-3.21D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 2.2849D+00 5.2128D-02 Trust test= 8.09D-01 RLast= 1.74D-02 DXMaxT set to 1.36D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00202 0.00250 0.01101 0.01591 0.02533 Eigenvalues --- 0.02714 0.03003 0.03083 0.03523 0.03866 Eigenvalues --- 0.04577 0.05278 0.05353 0.09887 0.10026 Eigenvalues --- 0.13187 0.14961 0.15306 0.15802 0.16000 Eigenvalues --- 0.16050 0.16159 0.16420 0.21441 0.22383 Eigenvalues --- 0.23579 0.25402 0.28210 0.30576 0.31637 Eigenvalues --- 0.31799 0.31848 0.32222 0.32807 0.33758 Eigenvalues --- 0.33853 0.33876 0.34185 0.36899 0.49915 Eigenvalues --- 0.59897 0.62289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.80746832D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83329 0.18275 -0.01604 Iteration 1 RMS(Cart)= 0.00141215 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02540 0.00011 0.00006 0.00013 0.00019 2.02560 R2 2.02857 0.00007 0.00004 0.00007 0.00011 2.02867 R3 2.48667 -0.00008 -0.00018 0.00011 -0.00007 2.48660 R4 2.03550 0.00000 -0.00006 0.00006 0.00000 2.03550 R5 2.86267 -0.00004 -0.00012 -0.00002 -0.00014 2.86253 R6 2.05502 0.00012 0.00006 0.00018 0.00024 2.05526 R7 2.05312 0.00004 -0.00003 0.00012 0.00009 2.05321 R8 2.90891 0.00003 0.00008 -0.00013 -0.00004 2.90887 R9 2.05306 0.00006 0.00002 0.00009 0.00010 2.05316 R10 2.05518 0.00008 0.00003 0.00013 0.00016 2.05533 R11 2.86193 0.00025 0.00012 0.00039 0.00052 2.86245 R12 2.48667 -0.00007 -0.00005 -0.00003 -0.00008 2.48659 R13 2.03539 0.00005 0.00000 0.00009 0.00009 2.03547 R14 2.02857 0.00007 0.00001 0.00011 0.00013 2.02869 R15 2.02567 -0.00001 -0.00008 0.00010 0.00002 2.02569 A1 2.02913 0.00000 0.00008 -0.00007 0.00001 2.02913 A2 2.13908 -0.00001 -0.00004 0.00002 -0.00002 2.13906 A3 2.11484 0.00001 -0.00003 0.00006 0.00004 2.11487 A4 2.07514 -0.00004 0.00013 -0.00025 -0.00012 2.07502 A5 2.21822 0.00006 -0.00011 0.00017 0.00006 2.21829 A6 1.98966 -0.00002 -0.00003 0.00008 0.00006 1.98971 A7 1.87365 -0.00006 -0.00006 -0.00021 -0.00026 1.87338 A8 1.90531 0.00005 -0.00001 0.00006 0.00005 1.90536 A9 2.03205 -0.00005 -0.00008 -0.00024 -0.00032 2.03173 A10 1.85041 -0.00001 0.00013 -0.00008 0.00004 1.85045 A11 1.88423 0.00009 0.00026 0.00019 0.00045 1.88468 A12 1.90939 -0.00002 -0.00021 0.00029 0.00008 1.90947 A13 1.90962 -0.00006 -0.00018 -0.00013 -0.00030 1.90931 A14 1.88485 -0.00007 -0.00002 -0.00011 -0.00012 1.88473 A15 2.03145 0.00015 0.00021 0.00013 0.00034 2.03179 A16 1.85066 0.00002 0.00005 -0.00017 -0.00012 1.85054 A17 1.90563 -0.00004 -0.00013 -0.00003 -0.00016 1.90547 A18 1.87289 -0.00001 0.00006 0.00028 0.00034 1.87323 A19 2.21819 0.00012 0.00012 0.00012 0.00024 2.21843 A20 1.98967 -0.00002 0.00007 -0.00012 -0.00004 1.98963 A21 2.07516 -0.00010 -0.00020 -0.00001 -0.00021 2.07494 A22 2.11475 0.00002 -0.00003 0.00015 0.00012 2.11486 A23 2.13907 0.00001 -0.00006 0.00012 0.00006 2.13913 A24 2.02923 -0.00002 0.00009 -0.00025 -0.00016 2.02907 D1 3.12136 0.00005 0.00078 0.00016 0.00094 3.12230 D2 -0.04118 0.00003 0.00040 0.00024 0.00064 -0.04055 D3 -0.00145 -0.00001 0.00043 -0.00085 -0.00041 -0.00186 D4 3.11920 -0.00002 0.00005 -0.00077 -0.00071 3.11848 D5 -2.14409 0.00000 -0.00069 0.00362 0.00293 -2.14115 D6 2.14068 0.00002 -0.00080 0.00380 0.00300 2.14367 D7 -0.03109 0.00004 -0.00044 0.00354 0.00310 -0.02799 D8 0.97743 -0.00001 -0.00105 0.00369 0.00265 0.98008 D9 -1.02099 0.00001 -0.00116 0.00387 0.00271 -1.01828 D10 3.09043 0.00003 -0.00081 0.00362 0.00281 3.09324 D11 -0.84685 0.00001 -0.00029 -0.00065 -0.00094 -0.84779 D12 -2.85374 0.00006 -0.00026 -0.00032 -0.00058 -2.85431 D13 1.32299 0.00002 -0.00046 -0.00069 -0.00115 1.32184 D14 1.26052 -0.00004 -0.00022 -0.00093 -0.00116 1.25936 D15 -0.74637 0.00001 -0.00019 -0.00061 -0.00079 -0.74716 D16 -2.85282 -0.00003 -0.00039 -0.00098 -0.00137 -2.85419 D17 -3.01653 0.00000 -0.00004 -0.00078 -0.00082 -3.01736 D18 1.25977 0.00005 0.00000 -0.00045 -0.00046 1.25931 D19 -0.84669 0.00001 -0.00021 -0.00082 -0.00104 -0.84772 D20 -0.02870 0.00002 0.00014 0.00034 0.00048 -0.02823 D21 3.09288 0.00000 0.00000 -0.00037 -0.00037 3.09251 D22 2.14318 0.00002 -0.00005 0.00024 0.00019 2.14337 D23 -1.01842 -0.00001 -0.00019 -0.00046 -0.00066 -1.01907 D24 -2.14153 0.00001 -0.00002 0.00017 0.00015 -2.14138 D25 0.98006 -0.00001 -0.00016 -0.00053 -0.00070 0.97936 D26 3.11893 -0.00002 -0.00004 -0.00085 -0.00089 3.11804 D27 -0.04138 0.00003 0.00036 -0.00012 0.00024 -0.04114 D28 -0.00179 0.00000 0.00010 -0.00011 -0.00001 -0.00179 D29 3.12108 0.00005 0.00050 0.00062 0.00112 3.12221 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005608 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-4.436727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.241437 -3.718872 3.133657 2 1 0 -4.645084 -3.077418 2.375651 3 1 0 -4.937555 -4.375167 3.620649 4 6 0 -2.970249 -3.701164 3.473112 5 1 0 -2.631404 -4.359096 4.255765 6 6 0 -1.872752 -2.855416 2.860917 7 1 0 -1.102371 -3.534223 2.502300 8 1 0 -1.406910 -2.257470 3.639351 9 6 0 -2.283557 -1.942440 1.691653 10 1 0 -2.860017 -2.516146 0.971232 11 1 0 -1.378814 -1.632409 1.173705 12 6 0 -3.048792 -0.686465 2.054131 13 6 0 -3.425992 -0.305700 3.255878 14 1 0 -3.274752 -0.053004 1.212780 15 1 0 -3.949183 0.619461 3.406977 16 1 0 -3.247379 -0.897957 4.131322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071899 0.000000 3 H 1.073529 1.822008 0.000000 4 C 1.315851 2.097273 2.084787 0.000000 5 H 2.064272 3.038492 2.392061 1.077142 0.000000 6 C 2.535866 2.823224 3.504262 1.514785 2.186826 7 H 3.207249 3.574287 4.082466 2.111709 2.468399 8 H 3.228927 3.571418 4.117092 2.134460 2.509220 9 C 3.011375 2.707921 4.084469 2.595815 3.540606 10 H 2.833894 2.339633 3.845976 2.770528 3.773179 11 H 4.048376 3.768454 5.116140 3.478460 4.301499 12 C 3.432677 2.892781 4.430342 3.332880 4.302281 13 C 3.511358 3.153317 4.356425 3.432793 4.249842 14 H 4.250040 3.518119 5.219563 4.302429 5.311881 15 H 4.356748 3.900619 5.095963 4.430631 5.219484 16 H 3.152943 3.128261 3.899804 2.892752 3.517726 6 7 8 9 10 6 C 0.000000 7 H 1.087599 0.000000 8 H 1.086512 1.736584 0.000000 9 C 1.539306 2.141524 2.159000 0.000000 10 H 2.158866 2.543613 3.049146 1.086485 0.000000 11 H 2.141589 2.336340 2.543796 1.087635 1.736648 12 C 2.595828 3.478381 2.770696 1.514743 2.134488 13 C 3.011578 4.048513 2.834282 2.535917 3.228933 14 H 3.540547 4.301277 3.773162 2.186722 2.509466 15 H 4.084669 5.116236 3.846282 3.504280 4.117179 16 H 2.708353 3.768908 2.340436 2.823452 3.571380 11 12 13 14 15 11 H 0.000000 12 C 2.111583 0.000000 13 C 3.207264 1.315849 0.000000 14 H 2.467919 1.077127 2.064214 0.000000 15 H 4.082305 2.084787 1.073537 2.391979 0.000000 16 H 3.574696 2.097353 1.071948 3.038517 1.822022 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 1.659438 0.996375 0.573211 2 1 0 0.877570 1.125308 1.295032 3 1 0 2.470805 1.697673 0.621452 4 6 0 1.631555 0.048759 -0.339319 5 1 0 2.440652 -0.015760 -1.047439 6 6 0 0.574437 -1.022288 -0.512324 7 1 0 1.076311 -1.985410 -0.454101 8 1 0 0.163019 -0.958682 -1.515916 9 6 0 -0.574330 -1.022276 0.512274 10 1 0 -0.162765 -0.958645 1.515776 11 1 0 -1.076291 -1.985394 0.454077 12 6 0 -1.631513 0.048649 0.339265 13 6 0 -1.659544 0.996434 -0.573081 14 1 0 -2.440886 -0.016397 1.046999 15 1 0 -2.471259 1.697334 -0.621464 16 1 0 -0.877416 1.126058 -1.294570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2932698 2.5981560 2.1663094 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 223.7825234948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000102 -0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716084 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000073593 -0.000051111 0.000014408 2 1 -0.000021841 0.000016484 -0.000013057 3 1 -0.000021768 -0.000005034 0.000018214 4 6 -0.000049016 0.000011850 -0.000029449 5 1 -0.000002713 -0.000004314 -0.000003731 6 6 -0.000006398 0.000021912 0.000022216 7 1 0.000020441 -0.000035749 -0.000004452 8 1 0.000000985 0.000016631 -0.000000086 9 6 -0.000001513 -0.000019835 0.000014204 10 1 -0.000010851 -0.000009329 -0.000024831 11 1 0.000007314 0.000002221 -0.000010013 12 6 0.000013603 0.000035266 0.000066196 13 6 0.000028101 -0.000004069 -0.000037007 14 1 -0.000007784 0.000009353 -0.000007638 15 1 -0.000027575 0.000007433 0.000000508 16 1 0.000005421 0.000008292 -0.000005482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073593 RMS 0.000023787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067440 RMS 0.000020339 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 7 8 9 10 11 12 DE= -4.44D-07 DEPred=-4.44D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.04D-03 DXMaxT set to 1.36D+00 ITU= 0 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00198 0.00261 0.01089 0.01635 0.02523 Eigenvalues --- 0.02805 0.03034 0.03171 0.03556 0.04004 Eigenvalues --- 0.04578 0.05256 0.05351 0.09833 0.10116 Eigenvalues --- 0.13101 0.14850 0.15367 0.15803 0.15999 Eigenvalues --- 0.16051 0.16161 0.16447 0.21431 0.22151 Eigenvalues --- 0.24251 0.25669 0.28263 0.31254 0.31634 Eigenvalues --- 0.31813 0.31872 0.32560 0.32831 0.33681 Eigenvalues --- 0.33853 0.33875 0.34213 0.37011 0.41365 Eigenvalues --- 0.59432 0.62477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.42946901D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02528 -0.02610 -0.00495 0.00576 Iteration 1 RMS(Cart)= 0.00057112 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02560 0.00003 0.00000 0.00008 0.00008 2.02568 R2 2.02867 0.00003 0.00000 0.00006 0.00006 2.02873 R3 2.48660 -0.00003 -0.00001 -0.00008 -0.00008 2.48651 R4 2.03550 0.00000 -0.00001 0.00000 0.00000 2.03550 R5 2.86253 0.00003 0.00000 0.00001 0.00001 2.86254 R6 2.05526 0.00004 0.00000 0.00012 0.00012 2.05539 R7 2.05321 0.00001 -0.00001 0.00002 0.00001 2.05322 R8 2.90887 0.00002 0.00001 -0.00001 0.00000 2.90887 R9 2.05316 0.00003 0.00000 0.00007 0.00007 2.05323 R10 2.05533 0.00001 -0.00001 0.00004 0.00003 2.05536 R11 2.86245 0.00004 0.00002 0.00009 0.00011 2.86256 R12 2.48659 -0.00004 0.00000 -0.00007 -0.00007 2.48653 R13 2.03547 0.00001 0.00000 0.00003 0.00003 2.03551 R14 2.02869 0.00002 0.00000 0.00005 0.00005 2.02874 R15 2.02569 -0.00001 0.00000 0.00000 -0.00001 2.02568 A1 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02907 A2 2.13906 0.00001 0.00002 0.00006 0.00008 2.13914 A3 2.11487 0.00000 -0.00001 -0.00001 -0.00003 2.11485 A4 2.07502 -0.00004 0.00001 -0.00011 -0.00011 2.07491 A5 2.21829 0.00007 0.00001 0.00017 0.00018 2.21846 A6 1.98971 -0.00003 -0.00002 -0.00005 -0.00007 1.98964 A7 1.87338 -0.00004 -0.00002 -0.00017 -0.00019 1.87320 A8 1.90536 0.00001 0.00000 0.00004 0.00004 1.90539 A9 2.03173 0.00005 0.00003 0.00005 0.00008 2.03181 A10 1.85045 0.00001 -0.00001 0.00005 0.00004 1.85049 A11 1.88468 0.00000 -0.00002 0.00010 0.00009 1.88476 A12 1.90947 -0.00003 0.00002 -0.00007 -0.00006 1.90941 A13 1.90931 -0.00001 0.00002 0.00004 0.00006 1.90937 A14 1.88473 0.00000 -0.00004 0.00004 0.00000 1.88473 A15 2.03179 0.00003 0.00002 0.00000 0.00003 2.03182 A16 1.85054 0.00000 -0.00002 -0.00006 -0.00008 1.85046 A17 1.90547 0.00000 -0.00001 0.00001 0.00000 1.90547 A18 1.87323 -0.00002 0.00002 -0.00004 -0.00002 1.87321 A19 2.21843 0.00004 0.00002 0.00005 0.00007 2.21851 A20 1.98963 -0.00001 0.00000 -0.00001 -0.00002 1.98961 A21 2.07494 -0.00002 -0.00002 -0.00003 -0.00005 2.07489 A22 2.11486 0.00000 -0.00001 0.00003 0.00002 2.11488 A23 2.13913 0.00000 0.00001 0.00000 0.00001 2.13913 A24 2.02907 0.00000 0.00000 -0.00003 -0.00003 2.02904 D1 3.12230 0.00000 0.00003 -0.00017 -0.00014 3.12216 D2 -0.04055 -0.00001 0.00008 -0.00025 -0.00017 -0.04071 D3 -0.00186 0.00001 -0.00006 0.00043 0.00038 -0.00148 D4 3.11848 0.00001 -0.00001 0.00035 0.00034 3.11883 D5 -2.14115 0.00000 0.00001 0.00046 0.00047 -2.14068 D6 2.14367 0.00001 0.00003 0.00047 0.00051 2.14418 D7 -0.02799 0.00001 -0.00001 0.00050 0.00049 -0.02750 D8 0.98008 0.00000 0.00006 0.00038 0.00044 0.98052 D9 -1.01828 0.00000 0.00008 0.00039 0.00048 -1.01781 D10 3.09324 0.00000 0.00004 0.00042 0.00046 3.09370 D11 -0.84779 0.00001 0.00007 0.00007 0.00013 -0.84766 D12 -2.85431 0.00002 0.00010 0.00009 0.00020 -2.85411 D13 1.32184 0.00003 0.00009 0.00011 0.00021 1.32205 D14 1.25936 0.00000 0.00005 -0.00004 0.00001 1.25937 D15 -0.74716 0.00000 0.00008 -0.00001 0.00007 -0.74708 D16 -2.85419 0.00001 0.00007 0.00001 0.00008 -2.85411 D17 -3.01736 0.00000 0.00003 0.00004 0.00007 -3.01728 D18 1.25931 0.00000 0.00007 0.00007 0.00014 1.25945 D19 -0.84772 0.00001 0.00006 0.00009 0.00015 -0.84758 D20 -0.02823 0.00000 -0.00017 0.00059 0.00043 -0.02780 D21 3.09251 0.00001 -0.00019 0.00107 0.00089 3.09340 D22 2.14337 0.00001 -0.00013 0.00066 0.00053 2.14390 D23 -1.01907 0.00002 -0.00015 0.00114 0.00099 -1.01808 D24 -2.14138 0.00000 -0.00015 0.00057 0.00042 -2.14095 D25 0.97936 0.00000 -0.00017 0.00105 0.00088 0.98025 D26 3.11804 0.00002 0.00001 0.00069 0.00070 3.11874 D27 -0.04114 0.00001 0.00000 0.00047 0.00047 -0.04067 D28 -0.00179 0.00002 0.00003 0.00019 0.00021 -0.00158 D29 3.12221 0.00000 0.00002 -0.00003 -0.00001 3.12220 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002083 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-7.308168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.241482 -3.719583 3.133314 2 1 0 -4.645334 -3.078419 2.375108 3 1 0 -4.937513 -4.375795 3.620606 4 6 0 -2.970416 -3.701288 3.473026 5 1 0 -2.631594 -4.358909 4.255946 6 6 0 -1.872925 -2.855421 2.860974 7 1 0 -1.102531 -3.534351 2.502423 8 1 0 -1.407140 -2.257502 3.639469 9 6 0 -2.283588 -1.942338 1.691745 10 1 0 -2.860090 -2.515911 0.971200 11 1 0 -1.378783 -1.632407 1.173815 12 6 0 -3.048672 -0.686207 2.054241 13 6 0 -3.425485 -0.305115 3.255967 14 1 0 -3.275269 -0.053125 1.212755 15 1 0 -3.949150 0.619832 3.406920 16 1 0 -3.246276 -0.896948 4.131572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071944 0.000000 3 H 1.073558 1.822037 0.000000 4 C 1.315807 2.097318 2.084756 0.000000 5 H 2.064166 3.038479 2.391904 1.077139 0.000000 6 C 2.535943 2.823481 3.504322 1.514789 2.186779 7 H 3.207077 3.574287 4.082333 2.111618 2.468354 8 H 3.229144 3.571892 4.117166 2.134492 2.509033 9 C 3.011655 2.708414 4.084792 2.595881 3.540629 10 H 2.834044 2.339758 3.846323 2.770636 3.773382 11 H 4.048578 3.768873 5.116397 3.478496 4.301498 12 C 3.433447 2.893953 4.431058 3.333135 4.302348 13 C 3.512760 3.155180 4.357709 3.433395 4.250115 14 H 4.250297 3.518600 5.219796 4.302425 5.311789 15 H 4.357848 3.902098 5.096941 4.431069 5.219642 16 H 3.155031 3.130710 3.901762 2.893805 3.518307 6 7 8 9 10 6 C 0.000000 7 H 1.087663 0.000000 8 H 1.086516 1.736665 0.000000 9 C 1.539306 2.141635 2.158962 0.000000 10 H 2.158937 2.543792 3.049180 1.086520 0.000000 11 H 2.141599 2.336430 2.543816 1.087650 1.736635 12 C 2.595899 3.478542 2.770657 1.514800 2.134563 13 C 3.011732 4.048693 2.834186 2.535984 3.229156 14 H 3.540630 4.301508 3.773344 2.186775 2.509190 15 H 4.084869 5.116502 3.846420 3.504374 4.117241 16 H 2.708530 3.769040 2.340021 2.823537 3.571853 11 12 13 14 15 11 H 0.000000 12 C 2.111628 0.000000 13 C 3.207188 1.315813 0.000000 14 H 2.468260 1.077144 2.064165 0.000000 15 H 4.082417 2.084788 1.073563 2.391934 0.000000 16 H 3.574459 2.097323 1.071945 3.038481 1.822024 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 1.660227 0.996108 0.573219 2 1 0 0.878792 1.125110 1.295563 3 1 0 2.471618 1.697461 0.620925 4 6 0 1.631595 0.048810 -0.339553 5 1 0 2.440280 -0.015545 -1.048155 6 6 0 0.574325 -1.022118 -0.512407 7 1 0 1.076322 -1.985257 -0.454331 8 1 0 0.162698 -0.958449 -1.515914 9 6 0 -0.574285 -1.022138 0.512365 10 1 0 -0.162618 -0.958493 1.515862 11 1 0 -1.076191 -1.985310 0.454291 12 6 0 -1.631639 0.048719 0.339486 13 6 0 -1.660228 0.996202 -0.573105 14 1 0 -2.440453 -0.015869 1.047926 15 1 0 -2.471729 1.697430 -0.620900 16 1 0 -0.878694 1.125426 -1.295303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938778 2.5970627 2.1658806 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 223.7716834767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche1attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000093 0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716158 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000014195 -0.000000520 0.000009564 2 1 -0.000002120 -0.000003626 -0.000000675 3 1 -0.000004271 -0.000006717 -0.000007151 4 6 -0.000001103 0.000014666 -0.000002847 5 1 0.000004124 -0.000004290 0.000000738 6 6 0.000013046 -0.000010852 0.000005388 7 1 0.000002311 0.000009213 0.000000510 8 1 0.000000171 0.000002219 0.000001015 9 6 0.000009606 -0.000001877 -0.000006826 10 1 -0.000007189 0.000007038 0.000000858 11 1 0.000003544 -0.000001450 -0.000004145 12 6 -0.000009595 -0.000012612 -0.000000549 13 6 -0.000000493 0.000004720 0.000007210 14 1 0.000003071 0.000001223 -0.000002262 15 1 0.000003465 0.000001559 -0.000000487 16 1 -0.000000373 0.000001308 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014666 RMS 0.000006011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019614 RMS 0.000005384 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 7 8 9 10 11 12 13 DE= -7.38D-08 DEPred=-7.31D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.44D-03 DXMaxT set to 1.36D+00 ITU= 0 0 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00212 0.00269 0.00987 0.01639 0.02395 Eigenvalues --- 0.02837 0.03096 0.03337 0.03588 0.04093 Eigenvalues --- 0.04577 0.05274 0.05366 0.09886 0.10134 Eigenvalues --- 0.12992 0.14998 0.15418 0.15819 0.16004 Eigenvalues --- 0.16056 0.16177 0.16471 0.20820 0.21626 Eigenvalues --- 0.23947 0.25611 0.28321 0.31186 0.31547 Eigenvalues --- 0.31850 0.31974 0.32357 0.32833 0.33697 Eigenvalues --- 0.33870 0.33885 0.34247 0.37219 0.39494 Eigenvalues --- 0.59265 0.63695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.26438394D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97772 0.07434 -0.03540 -0.02159 0.00493 Iteration 1 RMS(Cart)= 0.00030236 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00000 0.00000 0.00001 0.00001 2.02569 R2 2.02873 0.00000 0.00000 0.00002 0.00001 2.02875 R3 2.48651 0.00002 0.00001 0.00000 0.00002 2.48653 R4 2.03550 0.00000 0.00000 0.00001 0.00001 2.03551 R5 2.86254 0.00001 0.00001 0.00002 0.00002 2.86256 R6 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R7 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R8 2.90887 0.00000 -0.00001 0.00001 0.00001 2.90887 R9 2.05323 0.00000 0.00000 0.00001 0.00000 2.05323 R10 2.05536 0.00000 0.00000 0.00002 0.00001 2.05537 R11 2.86256 0.00000 0.00001 -0.00001 0.00000 2.86256 R12 2.48653 0.00001 0.00000 0.00000 0.00000 2.48653 R13 2.03551 0.00000 0.00000 0.00001 0.00001 2.03551 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02568 0.00000 0.00001 -0.00001 0.00000 2.02568 A1 2.02907 -0.00001 -0.00001 -0.00003 -0.00004 2.02903 A2 2.13914 0.00000 0.00001 0.00001 0.00002 2.13916 A3 2.11485 0.00000 0.00000 0.00003 0.00002 2.11487 A4 2.07491 -0.00001 -0.00001 -0.00001 -0.00003 2.07488 A5 2.21846 0.00002 0.00002 0.00006 0.00007 2.21854 A6 1.98964 -0.00001 0.00000 -0.00005 -0.00005 1.98959 A7 1.87320 0.00000 -0.00001 0.00003 0.00002 1.87321 A8 1.90539 0.00000 0.00000 0.00001 0.00002 1.90541 A9 2.03181 0.00000 0.00001 -0.00001 0.00000 2.03180 A10 1.85049 0.00000 -0.00002 0.00001 -0.00001 1.85048 A11 1.88476 0.00000 -0.00002 0.00002 0.00000 1.88476 A12 1.90941 0.00000 0.00003 -0.00005 -0.00002 1.90939 A13 1.90937 0.00001 0.00002 0.00003 0.00004 1.90942 A14 1.88473 0.00000 -0.00002 0.00006 0.00003 1.88476 A15 2.03182 0.00000 0.00000 -0.00004 -0.00004 2.03178 A16 1.85046 0.00000 -0.00002 0.00003 0.00001 1.85046 A17 1.90547 0.00000 0.00000 -0.00008 -0.00008 1.90540 A18 1.87321 0.00000 0.00002 0.00002 0.00004 1.87324 A19 2.21851 0.00001 0.00001 0.00001 0.00002 2.21852 A20 1.98961 -0.00001 -0.00001 -0.00001 -0.00002 1.98959 A21 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A22 2.11488 0.00000 0.00000 -0.00001 0.00000 2.11488 A23 2.13913 0.00000 0.00001 0.00000 0.00001 2.13915 A24 2.02904 0.00000 -0.00001 0.00001 -0.00001 2.02903 D1 3.12216 0.00000 -0.00002 0.00009 0.00007 3.12223 D2 -0.04071 0.00000 0.00003 -0.00006 -0.00003 -0.04074 D3 -0.00148 -0.00001 -0.00010 -0.00008 -0.00018 -0.00166 D4 3.11883 -0.00001 -0.00004 -0.00023 -0.00028 3.11855 D5 -2.14068 0.00000 0.00018 -0.00036 -0.00018 -2.14086 D6 2.14418 0.00000 0.00020 -0.00039 -0.00018 2.14399 D7 -0.02750 0.00000 0.00015 -0.00032 -0.00017 -0.02767 D8 0.98052 0.00000 0.00023 -0.00050 -0.00027 0.98024 D9 -1.01781 0.00000 0.00026 -0.00054 -0.00028 -1.01809 D10 3.09370 0.00000 0.00020 -0.00047 -0.00026 3.09343 D11 -0.84766 0.00001 0.00003 0.00037 0.00040 -0.84726 D12 -2.85411 0.00000 0.00006 0.00029 0.00035 -2.85376 D13 1.32205 0.00000 0.00005 0.00025 0.00031 1.32235 D14 1.25937 0.00001 0.00001 0.00041 0.00042 1.25979 D15 -0.74708 0.00000 0.00003 0.00034 0.00037 -0.74671 D16 -2.85411 0.00000 0.00003 0.00030 0.00032 -2.85379 D17 -3.01728 0.00000 -0.00001 0.00041 0.00040 -3.01688 D18 1.25945 0.00000 0.00002 0.00033 0.00035 1.25980 D19 -0.84758 0.00000 0.00001 0.00029 0.00030 -0.84727 D20 -0.02780 0.00000 -0.00010 0.00026 0.00016 -0.02764 D21 3.09340 0.00000 -0.00014 0.00010 -0.00004 3.09336 D22 2.14390 0.00001 -0.00007 0.00019 0.00012 2.14403 D23 -1.01808 0.00000 -0.00011 0.00004 -0.00007 -1.01815 D24 -2.14095 0.00000 -0.00009 0.00019 0.00011 -2.14084 D25 0.98025 0.00000 -0.00012 0.00004 -0.00009 0.98016 D26 3.11874 -0.00001 -0.00004 -0.00011 -0.00015 3.11859 D27 -0.04067 0.00000 -0.00004 -0.00003 -0.00007 -0.04074 D28 -0.00158 0.00000 0.00000 0.00005 0.00005 -0.00153 D29 3.12220 0.00000 0.00000 0.00013 0.00013 3.12233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.212385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0876 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5636 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1718 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8835 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1087 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.998 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.3262 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.171 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.414 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0252 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4013 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3991 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.9869 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4145 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0233 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1756 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.3269 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.111 -DE/DX = 0.0 ! ! A20 A(9,12,14) 113.9965 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8825 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1739 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5634 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2554 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3327 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.085 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6958 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.652 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8525 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5756 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.1794 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -58.3161 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2558 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -48.5673 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -163.5286 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7477 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1566 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -42.8048 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -163.5284 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -172.8776 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1611 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -48.5626 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -1.5928 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 177.2388 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.8366 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -58.3318 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -122.6675 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 56.1641 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 178.6905 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -2.3303 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0905 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.241482 -3.719583 3.133314 2 1 0 -4.645334 -3.078419 2.375108 3 1 0 -4.937513 -4.375795 3.620606 4 6 0 -2.970416 -3.701288 3.473026 5 1 0 -2.631594 -4.358909 4.255946 6 6 0 -1.872925 -2.855421 2.860974 7 1 0 -1.102531 -3.534351 2.502423 8 1 0 -1.407140 -2.257502 3.639469 9 6 0 -2.283588 -1.942338 1.691745 10 1 0 -2.860090 -2.515911 0.971200 11 1 0 -1.378783 -1.632407 1.173815 12 6 0 -3.048672 -0.686207 2.054241 13 6 0 -3.425485 -0.305115 3.255967 14 1 0 -3.275269 -0.053125 1.212755 15 1 0 -3.949150 0.619832 3.406920 16 1 0 -3.246276 -0.896948 4.131572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071944 0.000000 3 H 1.073558 1.822037 0.000000 4 C 1.315807 2.097318 2.084756 0.000000 5 H 2.064166 3.038479 2.391904 1.077139 0.000000 6 C 2.535943 2.823481 3.504322 1.514789 2.186779 7 H 3.207077 3.574287 4.082333 2.111618 2.468354 8 H 3.229144 3.571892 4.117166 2.134492 2.509033 9 C 3.011655 2.708414 4.084792 2.595881 3.540629 10 H 2.834044 2.339758 3.846323 2.770636 3.773382 11 H 4.048578 3.768873 5.116397 3.478496 4.301498 12 C 3.433447 2.893953 4.431058 3.333135 4.302348 13 C 3.512760 3.155180 4.357709 3.433395 4.250115 14 H 4.250297 3.518600 5.219796 4.302425 5.311789 15 H 4.357848 3.902098 5.096941 4.431069 5.219642 16 H 3.155031 3.130710 3.901762 2.893805 3.518307 6 7 8 9 10 6 C 0.000000 7 H 1.087663 0.000000 8 H 1.086516 1.736665 0.000000 9 C 1.539306 2.141635 2.158962 0.000000 10 H 2.158937 2.543792 3.049180 1.086520 0.000000 11 H 2.141599 2.336430 2.543816 1.087650 1.736635 12 C 2.595899 3.478542 2.770657 1.514800 2.134563 13 C 3.011732 4.048693 2.834186 2.535984 3.229156 14 H 3.540630 4.301508 3.773344 2.186775 2.509190 15 H 4.084869 5.116502 3.846420 3.504374 4.117241 16 H 2.708530 3.769040 2.340021 2.823537 3.571853 11 12 13 14 15 11 H 0.000000 12 C 2.111628 0.000000 13 C 3.207188 1.315813 0.000000 14 H 2.468260 1.077144 2.064165 0.000000 15 H 4.082417 2.084788 1.073563 2.391934 0.000000 16 H 3.574459 2.097323 1.071945 3.038481 1.822024 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 1.660227 0.996108 0.573219 2 1 0 0.878792 1.125110 1.295563 3 1 0 2.471618 1.697461 0.620925 4 6 0 1.631595 0.048810 -0.339553 5 1 0 2.440280 -0.015545 -1.048155 6 6 0 0.574325 -1.022118 -0.512407 7 1 0 1.076322 -1.985257 -0.454331 8 1 0 0.162698 -0.958449 -1.515914 9 6 0 -0.574285 -1.022138 0.512365 10 1 0 -0.162618 -0.958493 1.515862 11 1 0 -1.076191 -1.985310 0.454291 12 6 0 -1.631639 0.048719 0.339486 13 6 0 -1.660228 0.996202 -0.573105 14 1 0 -2.440453 -0.015869 1.047926 15 1 0 -2.471729 1.697430 -0.620900 16 1 0 -0.878694 1.125426 -1.295303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938778 2.5970627 2.1658806 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54559 -0.53765 -0.49747 -0.47442 Alpha occ. eigenvalues -- -0.45868 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19973 0.26775 0.29717 0.31370 Alpha virt. eigenvalues -- 0.32283 0.34370 0.36160 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40768 0.51506 0.52364 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85310 0.90945 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99227 1.03980 1.05956 1.07817 Alpha virt. eigenvalues -- 1.09172 1.09404 1.11298 1.11754 1.15052 Alpha virt. eigenvalues -- 1.19445 1.21600 1.33704 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37470 1.38144 1.40895 1.42920 1.43968 Alpha virt. eigenvalues -- 1.44882 1.48465 1.51473 1.63187 1.65933 Alpha virt. eigenvalues -- 1.70904 1.78143 1.99487 2.04430 2.26750 Alpha virt. eigenvalues -- 2.65531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202881 0.396643 0.397007 0.548266 -0.044973 -0.069832 2 H 0.396643 0.455040 -0.021465 -0.049627 0.002265 -0.002900 3 H 0.397007 -0.021465 0.468725 -0.052365 -0.002728 0.002538 4 C 0.548266 -0.049627 -0.052365 5.255933 0.403816 0.268256 5 H -0.044973 0.002265 -0.002728 0.403816 0.465878 -0.042419 6 C -0.069832 -0.002900 0.002538 0.268256 -0.042419 5.429625 7 H 0.001056 0.000025 -0.000058 -0.050677 -0.000821 0.390264 8 H 0.000876 0.000042 -0.000053 -0.048612 -0.000361 0.382913 9 C -0.003160 -0.001319 0.000014 -0.072126 0.002273 0.257392 10 H 0.002150 0.000035 -0.000044 -0.002276 0.000023 -0.042177 11 H -0.000034 0.000093 0.000000 0.003274 -0.000028 -0.041966 12 C -0.001535 0.001306 0.000007 0.003949 -0.000068 -0.072125 13 C -0.002608 0.001271 0.000034 -0.001536 0.000024 -0.003158 14 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 15 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 16 H 0.001272 0.000022 0.000010 0.001307 0.000027 -0.001318 7 8 9 10 11 12 1 C 0.001056 0.000876 -0.003160 0.002150 -0.000034 -0.001535 2 H 0.000025 0.000042 -0.001319 0.000035 0.000093 0.001306 3 H -0.000058 -0.000053 0.000014 -0.000044 0.000000 0.000007 4 C -0.050677 -0.048612 -0.072126 -0.002276 0.003274 0.003949 5 H -0.000821 -0.000361 0.002273 0.000023 -0.000028 -0.000068 6 C 0.390264 0.382913 0.257392 -0.042177 -0.041966 -0.072125 7 H 0.506709 -0.028474 -0.041964 -0.001064 -0.003292 0.003273 8 H -0.028474 0.509668 -0.042174 0.003378 -0.001065 -0.002274 9 C -0.041964 -0.042174 5.429610 0.382910 0.390265 0.268269 10 H -0.001064 0.003378 0.382910 0.509669 -0.028479 -0.048602 11 H -0.003292 -0.001065 0.390265 -0.028479 0.506708 -0.050673 12 C 0.003273 -0.002274 0.268269 -0.048602 -0.050673 5.255893 13 C -0.000034 0.002151 -0.069822 0.000874 0.001057 0.548272 14 H -0.000028 0.000023 -0.042421 -0.000360 -0.000822 0.403813 15 H 0.000000 -0.000044 0.002538 -0.000053 -0.000058 -0.052360 16 H 0.000093 0.000035 -0.002900 0.000042 0.000025 -0.049627 13 14 15 16 1 C -0.002608 0.000024 0.000034 0.001272 2 H 0.001271 0.000027 0.000010 0.000022 3 H 0.000034 0.000000 0.000000 0.000010 4 C -0.001536 -0.000068 0.000007 0.001307 5 H 0.000024 0.000000 0.000000 0.000027 6 C -0.003158 0.002273 0.000014 -0.001318 7 H -0.000034 -0.000028 0.000000 0.000093 8 H 0.002151 0.000023 -0.000044 0.000035 9 C -0.069822 -0.042421 0.002538 -0.002900 10 H 0.000874 -0.000360 -0.000053 0.000042 11 H 0.001057 -0.000822 -0.000058 0.000025 12 C 0.548272 0.403813 -0.052360 -0.049627 13 C 5.202873 -0.044975 0.397004 0.396639 14 H -0.044975 0.465886 -0.002728 0.002265 15 H 0.397004 -0.002728 0.468725 -0.021467 16 H 0.396639 0.002265 -0.021467 0.455042 Mulliken charges: 1 1 C -0.428067 2 H 0.218532 3 H 0.208376 4 C -0.207519 5 H 0.217094 6 C -0.457381 7 H 0.224992 8 H 0.223973 9 C -0.457386 10 H 0.223973 11 H 0.224996 12 C -0.207518 13 C -0.428066 14 H 0.217091 15 H 0.208377 16 H 0.218533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001159 4 C 0.009575 6 C -0.008416 9 C -0.008417 12 C 0.009573 13 C -0.001156 Electronic spatial extent (au): = 654.9237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4554 Z= -0.0001 Tot= 0.4554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6954 YY= -38.4486 ZZ= -38.4993 XY= 0.0003 XZ= -2.1568 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1476 YY= 0.0992 ZZ= 0.0485 XY= 0.0003 XZ= -2.1568 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -2.3569 ZZZ= 0.0000 XYY= 0.0004 XXY= 4.9973 XXZ= -0.0011 XZZ= 0.0012 YZZ= 0.5485 YYZ= -0.0004 XYZ= 3.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.5960 YYYY= -243.2633 ZZZZ= -130.5426 XXXY= 0.0013 XXXZ= -19.6818 YYYX= 0.0007 YYYZ= -0.0016 ZZZX= -5.0585 ZZZY= -0.0003 XXYY= -117.4422 XXZZ= -111.0280 YYZZ= -63.4274 XXYZ= -0.0023 YYXZ= 4.3250 ZZXY= 0.0008 N-N= 2.237716834767D+02 E-N=-9.858014026974D+02 KE= 2.312702466575D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|LKB10|31-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.241 4815264,-3.7195825729,3.1333136628|H,-4.6453335018,-3.0784190808,2.375 1076299|H,-4.9375126853,-4.3757947863,3.6206056519|C,-2.9704156228,-3. 7012884679,3.4730260977|H,-2.6315942165,-4.3589092224,4.255946081|C,-1 .8729247452,-2.8554214299,2.8609741586|H,-1.1025312645,-3.5343512666,2 .5024231869|H,-1.4071395893,-2.2575017016,3.6394688327|C,-2.283588483, -1.9423377699,1.6917452973|H,-2.8600897755,-2.51591105,0.9712000494|H, -1.3787829784,-1.6324074523,1.1738145223|C,-3.0486716788,-0.6862071788 ,2.0542410181|C,-3.4254853755,-0.3051145482,3.2559665435|H,-3.27526886 24,-0.0531251474,1.2127547512|H,-3.9491499678,0.6198319106,3.406920486 5|H,-3.2462763668,-0.8969476356,4.1315717303||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6877162|RMSD=2.965e-009|RMSF=6.011e-006|Dipole=0.15 58409,-0.0343026,-0.0814945|Quadrupole=-0.0577367,-0.6804409,0.7381776 ,-0.7934499,0.0830808,-1.199412|PG=C01 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:05:20 2013.