Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7884. 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 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_APP_3.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; ---- app3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.91863 -0.30512 -0.06618 H 2.71985 0.12039 0.51433 C 0.54721 -0.2671 0.56156 C -0.56917 -0.26717 -0.51762 H 0.44042 0.61683 1.17918 H 0.4146 -1.13536 1.20173 H -0.46234 0.61659 -1.1355 H -0.43676 -1.13562 -1.15755 C -1.94047 -0.30503 0.11021 H -2.00827 -1.18789 -0.50297 C -1.84604 0.92454 0.96417 C 2.0651 -1.22809 -1.10862 H -0.88756 1.31517 1.23548 H -2.73717 1.41099 1.30203 H 3.04254 -1.5263 -1.42576 H 1.1996 -1.6353 -1.58819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,3) 1.5087 estimate D2E/DX2 ! ! R3 R(1,12) 1.4 estimate D2E/DX2 ! ! R4 R(3,4) 1.5527 estimate D2E/DX2 ! ! R5 R(3,5) 1.0836 estimate D2E/DX2 ! ! R6 R(3,6) 1.0869 estimate D2E/DX2 ! ! R7 R(4,7) 1.0836 estimate D2E/DX2 ! ! R8 R(4,8) 1.0868 estimate D2E/DX2 ! ! R9 R(4,9) 1.5087 estimate D2E/DX2 ! ! R10 R(9,10) 1.0771 estimate D2E/DX2 ! ! R11 R(9,11) 1.5 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2308 estimate D2E/DX2 ! ! A2 A(2,1,12) 125.7299 estimate D2E/DX2 ! ! A3 A(3,1,12) 114.93 estimate D2E/DX2 ! ! A4 A(1,3,4) 111.3684 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.3214 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.6244 estimate D2E/DX2 ! ! A7 A(4,3,5) 108.9849 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.7607 estimate D2E/DX2 ! ! A9 A(5,3,6) 107.6928 estimate D2E/DX2 ! ! A10 A(3,4,7) 108.9894 estimate D2E/DX2 ! ! A11 A(3,4,8) 108.7638 estimate D2E/DX2 ! ! A12 A(3,4,9) 111.3638 estimate D2E/DX2 ! ! A13 A(7,4,8) 107.6943 estimate D2E/DX2 ! ! A14 A(7,4,9) 110.3257 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.6159 estimate D2E/DX2 ! ! A16 A(4,9,10) 80.8436 estimate D2E/DX2 ! ! A17 A(4,9,11) 99.1564 estimate D2E/DX2 ! ! A18 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(1,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,12,16) 120.0 estimate D2E/DX2 ! ! A23 A(15,12,16) 120.0 estimate D2E/DX2 ! ! A24 L(10,9,11,4,-1) 180.0 estimate D2E/DX2 ! ! A25 L(10,9,11,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 153.6321 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 32.473 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -85.9592 estimate D2E/DX2 ! ! D4 D(12,1,3,4) -45.1184 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -166.2776 estimate D2E/DX2 ! ! D6 D(12,1,3,6) 75.2902 estimate D2E/DX2 ! ! D7 D(2,1,12,15) -3.5397 estimate D2E/DX2 ! ! D8 D(2,1,12,16) 176.4603 estimate D2E/DX2 ! ! D9 D(3,1,12,15) -162.7338 estimate D2E/DX2 ! ! D10 D(3,1,12,16) 17.2662 estimate D2E/DX2 ! ! D11 D(1,3,4,7) -61.1522 estimate D2E/DX2 ! ! D12 D(1,3,4,8) 56.0014 estimate D2E/DX2 ! ! D13 D(1,3,4,9) 176.9058 estimate D2E/DX2 ! ! D14 D(5,3,4,7) 60.7843 estimate D2E/DX2 ! ! D15 D(5,3,4,8) 177.938 estimate D2E/DX2 ! ! D16 D(5,3,4,9) -61.1576 estimate D2E/DX2 ! ! D17 D(6,3,4,7) 177.932 estimate D2E/DX2 ! ! D18 D(6,3,4,8) -64.9143 estimate D2E/DX2 ! ! D19 D(6,3,4,9) 55.9901 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -122.8662 estimate D2E/DX2 ! ! D21 D(3,4,9,11) 57.1338 estimate D2E/DX2 ! ! D22 D(7,4,9,10) 115.9692 estimate D2E/DX2 ! ! D23 D(7,4,9,11) -64.0308 estimate D2E/DX2 ! ! D24 D(8,4,9,10) -2.4623 estimate D2E/DX2 ! ! D25 D(8,4,9,11) 177.5377 estimate D2E/DX2 ! ! D26 D(4,9,11,13) -21.1437 estimate D2E/DX2 ! ! D27 D(4,9,11,14) 158.8563 estimate D2E/DX2 ! ! D28 D(9,11,13,14) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.918633 -0.305116 -0.066182 2 1 0 2.719845 0.120390 0.514329 3 6 0 0.547214 -0.267104 0.561560 4 6 0 -0.569167 -0.267171 -0.517621 5 1 0 0.440419 0.616826 1.179181 6 1 0 0.414601 -1.135358 1.201735 7 1 0 -0.462345 0.616591 -1.135499 8 1 0 -0.436756 -1.135617 -1.157552 9 6 0 -1.940468 -0.305026 0.110206 10 1 0 -2.008268 -1.187895 -0.502970 11 6 0 -1.846043 0.924538 0.964170 12 6 0 2.065099 -1.228090 -1.108616 13 1 0 -0.887555 1.315173 1.235475 14 1 0 -2.737174 1.410994 1.302026 15 1 0 3.042541 -1.526295 -1.425760 16 1 0 1.199599 -1.635300 -1.588188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077028 0.000000 3 C 1.508740 2.207421 0.000000 4 C 2.528712 3.468822 1.552720 0.000000 5 H 2.141500 2.425749 1.083602 2.163296 0.000000 6 H 2.135188 2.713592 1.086865 2.162807 1.752519 7 H 2.768039 3.618630 2.163362 1.083614 2.484497 8 H 2.725560 3.786406 2.162836 1.086850 3.049724 9 C 3.863130 4.697107 2.528581 1.508664 2.767877 10 H 4.048535 5.010146 2.917459 1.708496 3.476020 11 C 4.092244 4.657934 2.703662 2.290478 2.317073 12 C 1.400000 2.209307 2.452948 2.865658 3.358171 13 H 3.492040 3.867932 2.239715 2.382967 1.501457 14 H 5.147190 5.662613 3.761849 3.290533 3.277635 15 H 2.145437 2.565083 3.429528 3.931227 4.260249 16 H 2.145437 3.132758 2.630396 2.479198 3.647842 6 7 8 9 10 6 H 0.000000 7 H 3.049758 0.000000 8 H 2.508195 1.752534 0.000000 9 C 2.725296 2.141496 2.135004 0.000000 10 H 2.962950 2.458890 1.703192 1.077051 0.000000 11 C 3.067592 2.533390 3.275979 1.500000 2.577051 12 C 2.840856 3.129144 2.504042 4.287440 4.118342 13 H 2.775221 2.508055 3.454877 2.236046 3.247081 14 H 4.053104 3.427456 4.222165 2.236046 3.247081 15 H 3.736660 4.118305 3.511420 5.355471 5.145555 16 H 2.941060 2.835136 1.764310 3.809750 3.415887 11 12 13 14 15 11 C 0.000000 12 C 4.922122 0.000000 13 H 1.070000 4.547650 0.000000 14 H 1.070000 5.986467 1.853294 0.000000 15 H 5.967965 1.070000 5.531887 7.033747 0.000000 16 H 4.726864 1.070000 4.586347 5.755991 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726644 -0.709073 -0.104990 2 1 0 -2.154521 -1.697337 -0.120658 3 6 0 -0.291218 -0.611011 0.349136 4 6 0 0.410543 0.633810 -0.258227 5 1 0 0.256427 -1.500338 0.060387 6 1 0 -0.255406 -0.538393 1.432981 7 1 0 0.409315 0.547295 -1.338381 8 1 0 -0.161951 1.520004 0.002837 9 6 0 1.822431 0.773651 0.254689 10 1 0 1.434664 1.732027 0.556668 11 6 0 2.362469 -0.561072 -0.165873 12 6 0 -2.444446 0.491909 -0.055993 13 1 0 1.692350 -1.372501 -0.359325 14 1 0 3.417817 -0.701746 -0.272422 15 1 0 -3.513881 0.477682 -0.087732 16 1 0 -1.923618 1.424031 0.013194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5554621 1.9196778 1.6832201 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 220.3100668112 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= 9.73D-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=4723411. 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) = -231.498040319 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20004 -11.19026 -11.18427 -11.16795 -11.16703 Alpha occ. eigenvalues -- -11.16334 -1.11500 -1.03719 -0.92476 -0.90016 Alpha occ. eigenvalues -- -0.78663 -0.73475 -0.67432 -0.63322 -0.59978 Alpha occ. eigenvalues -- -0.59483 -0.55850 -0.52193 -0.48915 -0.47292 Alpha occ. eigenvalues -- -0.42489 -0.34138 -0.31350 Alpha virt. eigenvalues -- 0.12748 0.15879 0.22446 0.28585 0.29324 Alpha virt. eigenvalues -- 0.32094 0.33571 0.35139 0.38034 0.38340 Alpha virt. eigenvalues -- 0.39572 0.42327 0.48044 0.50292 0.51515 Alpha virt. eigenvalues -- 0.54251 0.57598 0.91479 0.91897 0.93926 Alpha virt. eigenvalues -- 0.98835 0.99413 1.01635 1.03339 1.04238 Alpha virt. eigenvalues -- 1.06760 1.07734 1.09470 1.10430 1.12575 Alpha virt. eigenvalues -- 1.18929 1.21984 1.26933 1.29907 1.32717 Alpha virt. eigenvalues -- 1.34653 1.38420 1.39247 1.40770 1.44314 Alpha virt. eigenvalues -- 1.45474 1.49173 1.56351 1.63510 1.66484 Alpha virt. eigenvalues -- 1.75310 1.88112 1.99543 2.04264 2.22766 Alpha virt. eigenvalues -- 2.51602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315833 0.399525 0.238131 -0.072549 -0.048606 -0.042364 2 H 0.399525 0.440025 -0.040872 0.002337 -0.001862 0.001176 3 C 0.238131 -0.040872 5.541742 0.205694 0.388546 0.387939 4 C -0.072549 0.002337 0.205694 5.860978 -0.040239 -0.046388 5 H -0.048606 -0.001862 0.388546 -0.040239 0.529448 -0.027837 6 H -0.042364 0.001176 0.387939 -0.046388 -0.027837 0.486115 7 H 0.001788 0.000019 -0.040346 0.384862 -0.002236 0.002868 8 H -0.004081 -0.000009 -0.036197 0.395232 0.002827 -0.001738 9 C 0.005448 -0.000039 -0.080821 0.145726 -0.002518 0.001709 10 H -0.000439 0.000002 0.008596 -0.126217 -0.000134 0.000490 11 C 0.000573 0.000000 -0.030070 -0.164662 -0.013306 0.002147 12 C 0.536743 -0.026495 -0.104546 -0.014281 0.004198 -0.005637 13 H -0.000156 0.000013 -0.004848 -0.016083 -0.005640 0.000712 14 H 0.000001 0.000000 0.000464 0.004929 0.000451 -0.000050 15 H -0.044811 -0.001061 0.002952 0.000267 -0.000049 -0.000069 16 H -0.051044 0.001385 -0.002698 -0.002693 0.000050 0.000277 7 8 9 10 11 12 1 C 0.001788 -0.004081 0.005448 -0.000439 0.000573 0.536743 2 H 0.000019 -0.000009 -0.000039 0.000002 0.000000 -0.026495 3 C -0.040346 -0.036197 -0.080821 0.008596 -0.030070 -0.104546 4 C 0.384862 0.395232 0.145726 -0.126217 -0.164662 -0.014281 5 H -0.002236 0.002827 -0.002518 -0.000134 -0.013306 0.004198 6 H 0.002868 -0.001738 0.001709 0.000490 0.002147 -0.005637 7 H 0.471990 -0.029631 -0.036371 0.004167 -0.015397 0.001304 8 H -0.029631 0.538820 -0.064483 -0.002238 0.005437 -0.003193 9 C -0.036371 -0.064483 5.504661 0.388934 0.555500 0.000049 10 H 0.004167 -0.002238 0.388934 0.393531 0.009187 -0.000029 11 C -0.015397 0.005437 0.555500 0.009187 5.254262 -0.000045 12 C 0.001304 -0.003193 0.000049 -0.000029 -0.000045 5.248011 13 H 0.000558 0.000258 -0.056363 0.001446 0.400294 -0.000020 14 H -0.000051 -0.000062 -0.043198 -0.000857 0.387678 0.000000 15 H -0.000028 0.000113 -0.000001 0.000000 0.000000 0.388621 16 H 0.000261 0.001084 0.000111 -0.000064 -0.000006 0.397787 13 14 15 16 1 C -0.000156 0.000001 -0.044811 -0.051044 2 H 0.000013 0.000000 -0.001061 0.001385 3 C -0.004848 0.000464 0.002952 -0.002698 4 C -0.016083 0.004929 0.000267 -0.002693 5 H -0.005640 0.000451 -0.000049 0.000050 6 H 0.000712 -0.000050 -0.000069 0.000277 7 H 0.000558 -0.000051 -0.000028 0.000261 8 H 0.000258 -0.000062 0.000113 0.001084 9 C -0.056363 -0.043198 -0.000001 0.000111 10 H 0.001446 -0.000857 0.000000 -0.000064 11 C 0.400294 0.387678 0.000000 -0.000006 12 C -0.000020 0.000000 0.388621 0.397787 13 H 0.488420 -0.028616 0.000000 -0.000003 14 H -0.028616 0.468970 0.000000 0.000000 15 H 0.000000 0.000000 0.463216 -0.020689 16 H -0.000003 0.000000 -0.020689 0.462315 Mulliken charges: 1 1 C -0.233991 2 H 0.225858 3 C -0.433666 4 C -0.516912 5 H 0.216905 6 H 0.240650 7 H 0.256242 8 H 0.197861 9 C -0.318345 10 H 0.323624 11 C -0.391593 12 C -0.422468 13 H 0.220027 14 H 0.210342 15 H 0.211537 16 H 0.213927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008133 3 C 0.023890 4 C -0.062809 9 C 0.005279 11 C 0.038777 12 C 0.002996 Electronic spatial extent (au): = 742.3121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7555 Y= -0.0371 Z= 0.0815 Tot= 0.7608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9111 YY= -35.3465 ZZ= -42.5811 XY= -0.9730 XZ= -1.2373 YZ= 1.2866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6315 YY= 4.9331 ZZ= -2.3016 XY= -0.9730 XZ= -1.2373 YZ= 1.2866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9117 YYY= 0.1800 ZZZ= 0.5421 XYY= -2.7076 XXY= -5.9548 XXZ= -2.7251 XZZ= -0.0757 YZZ= 0.1843 YYZ= 0.6472 XYZ= 1.4230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.8716 YYYY= -166.6376 ZZZZ= -70.3622 XXXY= -19.1679 XXXZ= -8.6129 YYYX= 1.5014 YYYZ= 5.1605 ZZZX= -3.5394 ZZZY= -0.4127 XXYY= -159.3712 XXZZ= -164.3876 YYZZ= -44.0884 XXYZ= 4.0877 YYXZ= -0.8032 ZZXY= 0.0686 N-N= 2.203100668112D+02 E-N=-9.781250236741D+02 KE= 2.309004204526D+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 -0.004208174 -0.086148799 -0.048225462 2 1 0.004439037 -0.001378307 -0.011581565 3 6 0.006264693 0.012038558 -0.009249081 4 6 0.065142969 0.002957632 -0.002714301 5 1 0.012073951 -0.011928127 -0.003934404 6 1 0.001110950 0.002335515 0.000156746 7 1 0.002506663 -0.004606781 -0.002780750 8 1 0.003447372 0.006142493 0.001115733 9 6 0.084854566 0.131416644 0.054266357 10 1 -0.094809020 -0.008124193 0.026443220 11 6 -0.089088227 -0.108098931 -0.056477752 12 6 0.016393919 0.065708897 0.061805381 13 1 -0.017873925 0.006231285 -0.013978850 14 1 0.000250382 -0.003628816 0.012931839 15 1 0.000265814 0.001985114 -0.008402921 16 1 0.009229029 -0.004902184 0.000625809 ------------------------------------------------------------------- Cartesian Forces: Max 0.131416644 RMS 0.041870973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159003778 RMS 0.037360446 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00588 0.00650 0.00651 0.00697 Eigenvalues --- 0.00766 0.01524 0.02089 0.02089 0.04204 Eigenvalues --- 0.04205 0.05448 0.05448 0.06849 0.09096 Eigenvalues --- 0.09097 0.12678 0.12678 0.15207 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20994 0.21957 Eigenvalues --- 0.21957 0.22111 0.27421 0.31477 0.31485 Eigenvalues --- 0.32377 0.35177 0.35179 0.35561 0.35563 Eigenvalues --- 0.36353 0.36356 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45621 RFO step: Lambda=-2.35239685D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.13018517 RMS(Int)= 0.00343482 Iteration 2 RMS(Cart)= 0.00525821 RMS(Int)= 0.00013024 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00013003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03529 -0.00348 0.00000 -0.00229 -0.00229 2.03300 R2 2.85110 0.02677 0.00000 0.01915 0.01915 2.87025 R3 2.64562 -0.07892 0.00000 -0.04490 -0.04490 2.60071 R4 2.93421 0.01969 0.00000 0.01521 0.01521 2.94942 R5 2.04771 -0.01316 0.00000 -0.00876 -0.00876 2.03895 R6 2.05388 -0.00191 0.00000 -0.00128 -0.00128 2.05260 R7 2.04773 -0.00192 0.00000 -0.00128 -0.00128 2.04645 R8 2.05385 -0.00515 0.00000 -0.00345 -0.00345 2.05040 R9 2.85096 0.11525 0.00000 0.08243 0.08243 2.93339 R10 2.03533 -0.00243 0.00000 -0.00159 -0.00159 2.03374 R11 2.83459 -0.12594 0.00000 -0.08864 -0.08864 2.74595 R12 2.02201 -0.01728 0.00000 -0.01119 -0.01119 2.01082 R13 2.02201 0.00222 0.00000 0.00144 0.00144 2.02345 R14 2.02201 0.00218 0.00000 0.00141 0.00141 2.02342 R15 2.02201 -0.00588 0.00000 -0.00381 -0.00381 2.01820 A1 2.02861 -0.01691 0.00000 -0.01195 -0.01193 2.01668 A2 2.19440 -0.04118 0.00000 -0.03672 -0.03686 2.15755 A3 2.00591 0.06291 0.00000 0.05469 0.05464 2.06055 A4 1.94375 0.03086 0.00000 0.02734 0.02735 1.97109 A5 1.92547 -0.01669 0.00000 -0.01645 -0.01656 1.90891 A6 1.91331 -0.00894 0.00000 -0.00775 -0.00782 1.90549 A7 1.90215 -0.00101 0.00000 0.00150 0.00158 1.90373 A8 1.89823 -0.00750 0.00000 -0.00534 -0.00532 1.89291 A9 1.87959 0.00249 0.00000 -0.00001 -0.00010 1.87949 A10 1.90222 -0.00760 0.00000 -0.00232 -0.00264 1.89958 A11 1.89829 -0.02972 0.00000 -0.02963 -0.02947 1.86882 A12 1.94367 0.06240 0.00000 0.05533 0.05532 1.99898 A13 1.87962 0.00579 0.00000 0.00047 0.00020 1.87982 A14 1.92555 -0.01676 0.00000 -0.01138 -0.01184 1.91371 A15 1.91316 -0.01615 0.00000 -0.01450 -0.01410 1.89906 A16 1.41099 0.04097 0.00000 0.07596 0.07596 1.48694 A17 1.73061 0.11803 0.00000 0.12436 0.12436 1.85496 A18 2.09440 0.00470 0.00000 0.00468 0.00468 2.09907 A19 2.09440 0.00149 0.00000 0.00149 0.00148 2.09588 A20 2.09440 -0.00619 0.00000 -0.00616 -0.00616 2.08823 A21 2.09440 0.00086 0.00000 0.00085 0.00085 2.09524 A22 2.09440 0.00736 0.00000 0.00733 0.00732 2.10172 A23 2.09440 -0.00822 0.00000 -0.00818 -0.00818 2.08621 A24 3.14159 0.15900 0.00000 0.20031 0.20031 3.34190 A25 3.14159 -0.01936 0.00000 -0.03144 -0.03144 3.11015 D1 2.68139 -0.00336 0.00000 -0.00669 -0.00687 2.67452 D2 0.56676 -0.01138 0.00000 -0.01567 -0.01570 0.55106 D3 -1.50027 0.00117 0.00000 -0.00094 -0.00113 -1.50140 D4 -0.78747 0.00234 0.00000 0.00339 0.00348 -0.78399 D5 -2.90209 -0.00568 0.00000 -0.00559 -0.00535 -2.90744 D6 1.31406 0.00687 0.00000 0.00914 0.00922 1.32328 D7 -0.06178 0.00106 0.00000 0.00006 -0.00012 -0.06190 D8 3.07981 0.00377 0.00000 0.00422 0.00404 3.08385 D9 -2.84024 -0.01341 0.00000 -0.01903 -0.01885 -2.85909 D10 0.30135 -0.01070 0.00000 -0.01487 -0.01469 0.28666 D11 -1.06731 0.01072 0.00000 0.01382 0.01385 -1.05346 D12 0.97741 -0.00327 0.00000 -0.00354 -0.00340 0.97401 D13 3.08759 -0.00365 0.00000 -0.00626 -0.00652 3.08107 D14 1.06089 0.00914 0.00000 0.01194 0.01204 1.07292 D15 3.10560 -0.00485 0.00000 -0.00542 -0.00522 3.10038 D16 -1.06740 -0.00523 0.00000 -0.00815 -0.00833 -1.07573 D17 3.10550 0.00734 0.00000 0.00977 0.00981 3.11531 D18 -1.13297 -0.00665 0.00000 -0.00759 -0.00744 -1.14041 D19 0.97721 -0.00702 0.00000 -0.01032 -0.01055 0.96666 D20 -2.14442 0.00943 0.00000 0.01241 0.01240 -2.13202 D21 0.99717 0.02879 0.00000 0.04385 0.04385 1.04102 D22 2.02404 -0.01131 0.00000 -0.01395 -0.01391 2.01014 D23 -1.11755 0.00805 0.00000 0.01750 0.01754 -1.10001 D24 -0.04297 0.00166 0.00000 0.00127 0.00124 -0.04174 D25 3.09862 0.02101 0.00000 0.03272 0.03268 3.13130 D26 -0.36903 0.02496 0.00000 0.04044 0.04044 -0.32858 D27 2.77257 0.02359 0.00000 0.03821 0.03820 2.81077 D28 3.14159 -0.00137 0.00000 -0.00223 -0.00223 3.13936 Item Value Threshold Converged? Maximum Force 0.159004 0.000450 NO RMS Force 0.037360 0.000300 NO Maximum Displacement 0.453053 0.001800 NO RMS Displacement 0.128139 0.001200 NO Predicted change in Energy=-8.592026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992350 -0.379486 -0.110857 2 1 0 2.811114 0.022942 0.459281 3 6 0 0.626509 -0.283032 0.546525 4 6 0 -0.543384 -0.237317 -0.485588 5 1 0 0.587674 0.601645 1.162967 6 1 0 0.480571 -1.142964 1.193845 7 1 0 -0.418422 0.633250 -1.117449 8 1 0 -0.448840 -1.117122 -1.113509 9 6 0 -1.960851 -0.223948 0.147015 10 1 0 -2.128533 -1.116117 -0.431033 11 6 0 -2.022535 0.962728 0.983361 12 6 0 2.150904 -1.272154 -1.146247 13 1 0 -1.127301 1.443371 1.299273 14 1 0 -2.970846 1.359285 1.283331 15 1 0 3.133257 -1.559692 -1.460577 16 1 0 1.298512 -1.679848 -1.644048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.518873 2.207653 0.000000 4 C 2.567212 3.494734 1.560767 0.000000 5 H 2.135032 2.402865 1.078964 2.168152 0.000000 6 H 2.137901 2.707462 1.086188 2.165450 1.748166 7 H 2.801907 3.645334 2.168009 1.082936 2.492694 8 H 2.740224 3.794827 2.146577 1.085025 3.034940 9 C 3.964655 4.788540 2.618689 1.552282 2.865090 10 H 4.198430 5.146866 3.039721 1.813274 3.587384 11 C 4.372431 4.951971 2.959760 2.405371 2.641179 12 C 1.376237 2.165843 2.483469 2.960835 3.359655 13 H 3.878594 4.270166 2.573508 2.520198 1.915259 14 H 5.440624 5.991321 4.022568 3.401586 3.640270 15 H 2.125159 2.508857 3.455735 4.027030 4.246688 16 H 2.126741 3.100235 2.683522 2.610652 3.686440 6 7 8 9 10 6 H 0.000000 7 H 3.050443 0.000000 8 H 2.487641 1.750640 0.000000 9 C 2.810869 2.170885 2.161679 0.000000 10 H 3.073821 2.540852 1.813048 1.076207 0.000000 11 C 3.277771 2.663670 3.346514 1.453094 2.516614 12 C 2.877974 3.198880 2.604568 4.435966 4.341596 13 H 3.047211 2.645628 3.583008 2.191451 3.247677 14 H 4.263981 3.578510 4.270591 2.194978 3.126684 15 H 3.775760 4.188217 3.625982 5.506224 5.379884 16 H 3.001818 2.928411 1.910856 3.993870 3.678836 11 12 13 14 15 11 C 0.000000 12 C 5.191100 0.000000 13 H 1.064078 4.909305 0.000000 14 H 1.070762 6.249771 1.845531 0.000000 15 H 6.238400 1.070747 5.898094 7.301338 0.000000 16 H 4.991577 1.067985 4.929726 6.002774 1.847807 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 -1.819147 -0.669983 -0.102906 2 1 0 -2.268497 -1.647119 -0.128854 3 6 0 -0.365523 -0.628919 0.335574 4 6 0 0.411237 0.593018 -0.247099 5 1 0 0.126750 -1.538636 0.028579 6 1 0 -0.321146 -0.579371 1.419723 7 1 0 0.393624 0.535260 -1.328350 8 1 0 -0.133141 1.485114 0.044617 9 6 0 1.878081 0.718514 0.245038 10 1 0 1.581132 1.690920 0.597839 11 6 0 2.549782 -0.504649 -0.160143 12 6 0 -2.542114 0.500212 -0.058294 13 1 0 1.983343 -1.369932 -0.410534 14 1 0 3.618835 -0.538675 -0.210133 15 1 0 -3.611464 0.471899 -0.105072 16 1 0 -2.043327 1.441383 0.019167 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1853456 1.7338917 1.5516070 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3420250075 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:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007181 0.001838 -0.000057 Ang= -0.85 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=4722975. 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) = -231.571211729 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006930137 -0.068866478 -0.034182004 2 1 0.003525045 0.000512713 -0.008958891 3 6 -0.005797715 0.012898498 -0.008840074 4 6 0.040509671 0.001083087 0.009734799 5 1 0.000622317 -0.000321553 0.001840913 6 1 0.001468955 0.001572253 0.000579801 7 1 0.000668915 -0.001824004 -0.001527834 8 1 -0.000076712 0.003742038 -0.000923473 9 6 0.089960017 0.106503636 0.036678133 10 1 -0.082478930 0.002711020 0.024948332 11 6 -0.057370539 -0.110015383 -0.063096871 12 6 0.010346133 0.053172705 0.049617660 13 1 0.000746918 0.004789186 -0.010155777 14 1 0.000926725 -0.002273747 0.012502467 15 1 -0.000155458 0.001656609 -0.007429751 16 1 0.004034795 -0.005340579 -0.000787430 ------------------------------------------------------------------- Cartesian Forces: Max 0.110015383 RMS 0.035787332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120391580 RMS 0.025111563 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= -7.32D-02 DEPred=-8.59D-02 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4116D-01 Trust test= 8.52D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19890983 RMS(Int)= 0.02242190 Iteration 2 RMS(Cart)= 0.05491537 RMS(Int)= 0.00178669 Iteration 3 RMS(Cart)= 0.00237863 RMS(Int)= 0.00076724 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00076724 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 -0.00187 -0.00458 0.00000 -0.00458 2.02842 R2 2.87025 0.01168 0.03830 0.00000 0.03830 2.90855 R3 2.60071 -0.06161 -0.08981 0.00000 -0.08981 2.51090 R4 2.94942 0.00007 0.03042 0.00000 0.03042 2.97984 R5 2.03895 0.00077 -0.01753 0.00000 -0.01753 2.02142 R6 2.05260 -0.00110 -0.00256 0.00000 -0.00256 2.05004 R7 2.04645 -0.00050 -0.00256 0.00000 -0.00256 2.04389 R8 2.05040 -0.00251 -0.00690 0.00000 -0.00690 2.04350 R9 2.93339 0.04440 0.16485 0.00000 0.16485 3.09824 R10 2.03374 -0.00280 -0.00319 0.00000 -0.00319 2.03055 R11 2.74595 -0.12039 -0.17728 0.00000 -0.17728 2.56867 R12 2.01082 -0.00022 -0.02238 0.00000 -0.02238 1.98843 R13 2.02345 0.00184 0.00288 0.00000 0.00288 2.02633 R14 2.02342 0.00159 0.00282 0.00000 0.00282 2.02624 R15 2.01820 -0.00081 -0.00762 0.00000 -0.00762 2.01058 A1 2.01668 -0.00871 -0.02386 0.00000 -0.02388 1.99281 A2 2.15755 -0.02645 -0.07371 0.00000 -0.07439 2.08315 A3 2.06055 0.03886 0.10928 0.00000 0.10898 2.16953 A4 1.97109 0.01486 0.05469 0.00000 0.05473 2.02582 A5 1.90891 -0.00517 -0.03311 0.00000 -0.03372 1.87520 A6 1.90549 -0.00495 -0.01563 0.00000 -0.01601 1.88948 A7 1.90373 -0.00389 0.00317 0.00000 0.00365 1.90738 A8 1.89291 -0.00228 -0.01064 0.00000 -0.01049 1.88242 A9 1.87949 0.00091 -0.00021 0.00000 -0.00078 1.87871 A10 1.89958 -0.00082 -0.00528 0.00000 -0.00729 1.89230 A11 1.86882 -0.00287 -0.05893 0.00000 -0.05778 1.81105 A12 1.99898 0.00794 0.11064 0.00000 0.11044 2.10942 A13 1.87982 -0.00061 0.00040 0.00000 -0.00122 1.87860 A14 1.91371 -0.00236 -0.02368 0.00000 -0.02642 1.88728 A15 1.89906 -0.00173 -0.02821 0.00000 -0.02583 1.87323 A16 1.48694 0.06435 0.15191 0.00000 0.15191 1.63886 A17 1.85496 0.04532 0.24871 0.00000 0.24871 2.10367 A18 2.09907 -0.00629 0.00935 0.00000 0.00935 2.10842 A19 2.09588 0.00826 0.00297 0.00000 0.00296 2.09884 A20 2.08823 -0.00197 -0.01233 0.00000 -0.01233 2.07590 A21 2.09524 0.00191 0.00170 0.00000 0.00169 2.09693 A22 2.10172 0.00481 0.01465 0.00000 0.01463 2.11635 A23 2.08621 -0.00673 -0.01636 0.00000 -0.01638 2.06984 A24 3.34190 0.10968 0.40062 0.00000 0.40062 3.74253 A25 3.11015 -0.01019 -0.06289 0.00000 -0.06289 3.04726 D1 2.67452 -0.00444 -0.01374 0.00000 -0.01475 2.65976 D2 0.55106 -0.00578 -0.03140 0.00000 -0.03147 0.51959 D3 -1.50140 -0.00103 -0.00226 0.00000 -0.00337 -1.50477 D4 -0.78399 0.00197 0.00696 0.00000 0.00740 -0.77658 D5 -2.90744 0.00063 -0.01071 0.00000 -0.00932 -2.91676 D6 1.32328 0.00538 0.01844 0.00000 0.01879 1.34207 D7 -0.06190 0.00059 -0.00024 0.00000 -0.00124 -0.06314 D8 3.08385 0.00288 0.00808 0.00000 0.00707 3.09093 D9 -2.85909 -0.01124 -0.03770 0.00000 -0.03669 -2.89578 D10 0.28666 -0.00894 -0.02938 0.00000 -0.02838 0.25829 D11 -1.05346 0.00222 0.02770 0.00000 0.02783 -1.02563 D12 0.97401 -0.00044 -0.00681 0.00000 -0.00599 0.96802 D13 3.08107 0.00032 -0.01303 0.00000 -0.01448 3.06660 D14 1.07292 0.00279 0.02407 0.00000 0.02461 1.09754 D15 3.10038 0.00014 -0.01044 0.00000 -0.00920 3.09118 D16 -1.07573 0.00089 -0.01666 0.00000 -0.01769 -1.09342 D17 3.11531 0.00045 0.01963 0.00000 0.01983 3.13515 D18 -1.14041 -0.00220 -0.01488 0.00000 -0.01398 -1.15439 D19 0.96666 -0.00144 -0.02111 0.00000 -0.02247 0.94419 D20 -2.13202 -0.00258 0.02481 0.00000 0.02472 -2.10730 D21 1.04102 0.00761 0.08769 0.00000 0.08761 1.12863 D22 2.01014 -0.00539 -0.02781 0.00000 -0.02752 1.98262 D23 -1.10001 0.00481 0.03507 0.00000 0.03537 -1.06464 D24 -0.04174 -0.00231 0.00247 0.00000 0.00226 -0.03948 D25 3.13130 0.00789 0.06536 0.00000 0.06515 -3.08674 D26 -0.32858 0.01953 0.08088 0.00000 0.08090 -0.24768 D27 2.81077 0.01987 0.07641 0.00000 0.07639 2.88716 D28 3.13936 0.00035 -0.00446 0.00000 -0.00444 3.13492 Item Value Threshold Converged? Maximum Force 0.120392 0.000450 NO RMS Force 0.025112 0.000300 NO Maximum Displacement 0.901594 0.001800 NO RMS Displacement 0.242303 0.001200 NO Predicted change in Energy=-4.475775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120195 -0.520957 -0.196427 2 1 0 2.970095 -0.161962 0.352177 3 6 0 0.774153 -0.316062 0.521305 4 6 0 -0.491719 -0.171731 -0.407797 5 1 0 0.865948 0.557667 1.131555 6 1 0 0.608279 -1.161545 1.180477 7 1 0 -0.338697 0.673521 -1.065025 8 1 0 -0.469084 -1.066684 -1.014361 9 6 0 -1.996233 -0.054048 0.232990 10 1 0 -2.359050 -0.931040 -0.270838 11 6 0 -2.339868 1.016914 0.996272 12 6 0 2.306673 -1.353730 -1.214853 13 1 0 -1.604404 1.668476 1.372775 14 1 0 -3.370244 1.213464 1.218743 15 1 0 3.300237 -1.616792 -1.520352 16 1 0 1.483896 -1.763951 -1.750350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 C 1.539139 2.207829 0.000000 4 C 2.643621 3.544264 1.576863 0.000000 5 H 2.121344 2.356422 1.069688 2.178276 0.000000 6 H 2.142920 2.695073 1.084834 2.170793 1.739103 7 H 2.868342 3.695212 2.175811 1.081580 2.507898 8 H 2.769694 3.809711 2.113610 1.081376 3.004294 9 C 4.165019 4.968930 2.797645 1.639518 3.061649 10 H 4.498594 5.420278 3.289781 2.020454 3.818844 11 C 4.866183 5.477254 3.420460 2.607670 3.241368 12 C 1.328712 2.077504 2.537640 3.143160 3.351828 13 H 4.596591 5.031715 3.212620 2.791929 2.719324 14 H 5.929236 6.545428 4.472348 3.584732 4.287540 15 H 2.084737 2.394136 3.498766 4.207720 4.205549 16 H 2.089160 3.032454 2.785774 2.870656 3.751952 6 7 8 9 10 6 H 0.000000 7 H 3.050657 0.000000 8 H 2.446840 1.745819 0.000000 9 C 2.984588 2.227471 2.216641 0.000000 10 H 3.311268 2.699477 2.035485 1.074520 0.000000 11 C 3.670312 2.893363 3.447297 1.359281 2.323889 12 C 2.942632 3.336192 2.797753 4.722332 4.778996 13 H 3.597495 2.921441 3.803745 2.102316 3.166771 14 H 4.633658 3.833720 4.313068 2.113339 2.800046 15 H 3.840360 4.323737 3.842711 5.793874 5.836016 16 H 3.117586 3.119741 2.200452 4.355307 4.201301 11 12 13 14 15 11 C 0.000000 12 C 5.665630 0.000000 13 H 1.052234 5.579074 0.000000 14 H 1.072287 6.688816 1.830015 0.000000 15 H 6.714208 1.072241 6.574091 7.746503 0.000000 16 H 5.467935 1.063955 5.574322 6.422086 1.836750 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 -1.989429 -0.581645 -0.097625 2 1 0 -2.483098 -1.533393 -0.149017 3 6 0 -0.506426 -0.661692 0.306408 4 6 0 0.420355 0.497838 -0.225629 5 1 0 -0.130214 -1.601460 -0.039328 6 1 0 -0.448871 -0.662963 1.389713 7 1 0 0.374858 0.503153 -1.306239 8 1 0 -0.064947 1.397509 0.127142 9 6 0 1.995892 0.586356 0.219197 10 1 0 1.892923 1.561208 0.659258 11 6 0 2.872551 -0.385645 -0.147310 12 6 0 -2.718068 0.528680 -0.055906 13 1 0 2.529653 -1.307092 -0.522214 14 1 0 3.928684 -0.220244 -0.063488 15 1 0 -3.786259 0.474932 -0.131929 16 1 0 -2.261983 1.484996 0.041292 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7516041 1.4558603 1.3446988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4665585870 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016562 0.002503 0.002145 Ang= -1.94 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=4722720. 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) = -231.643581780 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0032 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 -0.012237953 -0.029840215 0.001999640 2 1 0.001717367 0.004914864 -0.002576273 3 6 -0.011913935 0.008925941 -0.006222426 4 6 0.006915309 0.002213239 0.017102281 5 1 -0.001883837 0.008021555 0.008007893 6 1 0.001963711 0.000274028 0.001276613 7 1 -0.001166029 0.001313987 -0.000769176 8 1 -0.007898558 0.001075570 -0.004339263 9 6 0.078994898 0.031471880 -0.004779163 10 1 -0.048158634 0.013027882 0.018521903 11 6 -0.017513357 -0.068653773 -0.040843431 12 6 0.003569835 0.021122211 0.013856849 13 1 0.010412508 0.012621546 -0.000081249 14 1 0.000409324 -0.000716957 0.008555583 15 1 -0.000855577 0.000878377 -0.005690674 16 1 -0.002355073 -0.006650136 -0.004019107 ------------------------------------------------------------------- Cartesian Forces: Max 0.078994898 RMS 0.020296369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061196726 RMS 0.013906195 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00590 0.00650 0.00655 0.00706 Eigenvalues --- 0.00785 0.01401 0.02089 0.02091 0.03323 Eigenvalues --- 0.03743 0.05313 0.05341 0.08972 0.09865 Eigenvalues --- 0.10588 0.13161 0.13658 0.15644 0.15897 Eigenvalues --- 0.16000 0.16000 0.16011 0.20458 0.21851 Eigenvalues --- 0.22136 0.23697 0.27521 0.30669 0.31515 Eigenvalues --- 0.34172 0.35178 0.35200 0.35561 0.35725 Eigenvalues --- 0.36352 0.36392 0.37226 0.37230 0.37230 Eigenvalues --- 0.37858 0.45687 RFO step: Lambda=-6.44033828D-02 EMin= 2.29994754D-03 Quartic linear search produced a step of 0.55803. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.09492177 RMS(Int)= 0.04169544 Iteration 2 RMS(Cart)= 0.04670599 RMS(Int)= 0.00767028 Iteration 3 RMS(Cart)= 0.01112624 RMS(Int)= 0.00081127 Iteration 4 RMS(Cart)= 0.00016520 RMS(Int)= 0.00079794 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00079794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00169 -0.00256 0.00804 0.00549 2.03391 R2 2.90855 -0.00928 0.02137 -0.05203 -0.03066 2.87790 R3 2.51090 -0.01275 -0.05012 0.02831 -0.02181 2.48909 R4 2.97984 -0.01445 0.01697 -0.06318 -0.04621 2.93363 R5 2.02142 0.01096 -0.00978 0.03805 0.02827 2.04969 R6 2.05004 0.00026 -0.00143 0.00232 0.00089 2.05093 R7 2.04389 0.00133 -0.00143 0.00529 0.00386 2.04775 R8 2.04350 0.00138 -0.00385 0.00808 0.00423 2.04774 R9 3.09824 -0.03032 0.09199 -0.18058 -0.08859 3.00965 R10 2.03055 -0.00306 -0.00178 -0.00696 -0.00874 2.02181 R11 2.56867 -0.06120 -0.09893 -0.07017 -0.16910 2.39957 R12 1.98843 0.01506 -0.01249 0.05165 0.03916 2.02759 R13 2.02633 0.00125 0.00161 0.00192 0.00352 2.02985 R14 2.02624 0.00061 0.00158 0.00009 0.00167 2.02791 R15 2.01058 0.00641 -0.00425 0.02254 0.01829 2.02888 A1 1.99281 -0.00137 -0.01332 0.01292 -0.00218 1.99062 A2 2.08315 -0.00403 -0.04151 0.03444 -0.00906 2.07410 A3 2.16953 0.00741 0.06081 -0.02549 0.03347 2.20300 A4 2.02582 -0.01134 0.03054 -0.08428 -0.05359 1.97224 A5 1.87520 0.00581 -0.01882 0.04524 0.02638 1.90158 A6 1.88948 0.00182 -0.00893 0.01097 0.00195 1.89143 A7 1.90738 0.00167 0.00204 0.01306 0.01547 1.92285 A8 1.88242 0.00483 -0.00586 0.02759 0.02150 1.90392 A9 1.87871 -0.00243 -0.00044 -0.00904 -0.00996 1.86875 A10 1.89230 0.00678 -0.00407 0.03155 0.02542 1.91772 A11 1.81105 0.01500 -0.03224 0.10763 0.07497 1.88601 A12 2.10942 -0.02441 0.06163 -0.14258 -0.08054 2.02888 A13 1.87860 -0.00394 -0.00068 -0.00669 -0.00963 1.86897 A14 1.88728 0.00690 -0.01474 0.02565 0.00997 1.89725 A15 1.87323 0.00101 -0.01441 -0.00359 -0.01529 1.85794 A16 1.63886 0.05383 0.08477 0.28938 0.37415 2.01301 A17 2.10367 -0.00066 0.13879 -0.02734 0.11145 2.21512 A18 2.10842 -0.00343 0.00522 -0.00921 -0.00401 2.10442 A19 2.09884 0.00583 0.00165 0.02040 0.02204 2.12089 A20 2.07590 -0.00239 -0.00688 -0.01112 -0.01802 2.05788 A21 2.09693 0.00246 0.00094 0.01179 0.01269 2.10962 A22 2.11635 0.00299 0.00817 0.00914 0.01726 2.13361 A23 2.06984 -0.00546 -0.00914 -0.02107 -0.03025 2.03959 A24 3.74253 0.05317 0.22356 0.26204 0.48560 4.22813 A25 3.04726 -0.00508 -0.03509 -0.05939 -0.09448 2.95278 D1 2.65976 -0.00342 -0.00823 -0.03420 -0.04318 2.61658 D2 0.51959 -0.00237 -0.01756 -0.02882 -0.04644 0.47315 D3 -1.50477 -0.00347 -0.00188 -0.04737 -0.04970 -1.55447 D4 -0.77658 0.00341 0.00413 0.05568 0.05989 -0.71669 D5 -2.91676 0.00446 -0.00520 0.06106 0.05664 -2.86012 D6 1.34207 0.00335 0.01049 0.04250 0.05337 1.39545 D7 -0.06314 0.00014 -0.00069 0.00614 0.00499 -0.05815 D8 3.09093 0.00152 0.00395 0.01921 0.02270 3.11363 D9 -2.89578 -0.00756 -0.02048 -0.08402 -0.10404 -2.99982 D10 0.25829 -0.00618 -0.01583 -0.07095 -0.08633 0.17196 D11 -1.02563 -0.00375 0.01553 -0.04424 -0.02933 -1.05496 D12 0.96802 0.00175 -0.00334 0.01255 0.01063 0.97865 D13 3.06660 0.00018 -0.00808 0.00751 -0.00171 3.06489 D14 1.09754 -0.00283 0.01374 -0.03419 -0.02095 1.07659 D15 3.09118 0.00268 -0.00513 0.02260 0.01902 3.11020 D16 -1.09342 0.00110 -0.00987 0.01756 0.00667 -1.08675 D17 3.13515 -0.00214 0.01107 -0.02262 -0.01196 3.12319 D18 -1.15439 0.00336 -0.00780 0.03417 0.02801 -1.12638 D19 0.94419 0.00178 -0.01254 0.02913 0.01566 0.95985 D20 -2.10730 -0.00568 0.01380 -0.06708 -0.05356 -2.16085 D21 1.12863 -0.00059 0.04889 -0.00769 0.04093 1.16955 D22 1.98262 -0.00176 -0.01536 -0.01851 -0.03414 1.94848 D23 -1.06464 0.00332 0.01974 0.04087 0.06034 -1.00430 D24 -0.03948 -0.00117 0.00126 -0.02182 -0.02001 -0.05949 D25 -3.08674 0.00391 0.03636 0.03757 0.07447 -3.01227 D26 -0.24768 0.01161 0.04515 0.13545 0.18054 -0.06714 D27 2.88716 0.01234 0.04263 0.14687 0.18956 3.07671 D28 3.13492 0.00076 -0.00248 0.01139 0.00885 -3.13941 Item Value Threshold Converged? Maximum Force 0.061197 0.000450 NO RMS Force 0.013906 0.000300 NO Maximum Displacement 0.445610 0.001800 NO RMS Displacement 0.123531 0.001200 NO Predicted change in Energy=-4.642691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.095043 -0.564509 -0.156969 2 1 0 2.949503 -0.183456 0.375112 3 6 0 0.767097 -0.326783 0.549660 4 6 0 -0.423905 -0.170626 -0.433756 5 1 0 0.853797 0.555120 1.175113 6 1 0 0.575151 -1.167297 1.208891 7 1 0 -0.253927 0.677427 -1.086563 8 1 0 -0.459379 -1.053336 -1.061281 9 6 0 -1.866891 -0.027088 0.224793 10 1 0 -2.589993 -0.747742 -0.095296 11 6 0 -2.293072 0.943426 0.923979 12 6 0 2.292168 -1.340350 -1.202986 13 1 0 -1.643492 1.757991 1.180422 14 1 0 -3.306427 0.977657 1.278581 15 1 0 3.284291 -1.548224 -1.555224 16 1 0 1.480213 -1.770668 -1.758187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076297 0.000000 3 C 1.522917 2.194062 0.000000 4 C 2.564537 3.469051 1.552411 0.000000 5 H 2.137452 2.361669 1.084648 2.178920 0.000000 6 H 2.130492 2.701977 1.085307 2.165584 1.745138 7 H 2.814997 3.624856 2.174432 1.083624 2.521347 8 H 2.753507 3.800052 2.151106 1.083616 3.051725 9 C 4.016402 4.821276 2.670815 1.592639 2.940106 10 H 4.689023 5.587998 3.444304 2.267059 3.895007 11 C 4.764228 5.390335 3.334394 2.564828 3.180666 12 C 1.317170 2.064192 2.534744 3.055654 3.364085 13 H 4.599920 5.051074 3.248859 2.795090 2.771891 14 H 5.797841 6.426593 4.338950 3.543951 4.182907 15 H 2.082576 2.387650 3.501245 4.111713 4.217356 16 H 2.096839 3.037930 2.814160 2.817785 3.795515 6 7 8 9 10 6 H 0.000000 7 H 3.059327 0.000000 8 H 2.497383 1.743097 0.000000 9 C 2.869162 2.194914 2.165239 0.000000 10 H 3.448922 2.910484 2.359243 1.069895 0.000000 11 C 3.572538 2.875960 3.360171 1.269799 1.996781 12 C 2.965677 3.250781 2.770103 4.589224 5.041195 13 H 3.671580 2.870145 3.785620 2.037067 2.966820 14 H 4.435350 3.873216 4.207799 2.047498 2.319013 15 H 3.889071 4.206204 3.808407 5.658356 6.105683 16 H 3.160181 3.074327 2.182260 4.263259 4.514217 11 12 13 14 15 11 C 0.000000 12 C 5.546534 0.000000 13 H 1.072955 5.547050 0.000000 14 H 1.074152 6.547946 1.839541 0.000000 15 H 6.592552 1.073123 6.534360 7.605793 0.000000 16 H 5.366377 1.073635 5.553772 6.299775 1.829036 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 -1.949247 -0.565233 -0.070649 2 1 0 -2.448636 -1.510159 -0.197690 3 6 0 -0.475747 -0.686044 0.294701 4 6 0 0.377976 0.500734 -0.227500 5 1 0 -0.091901 -1.622773 -0.094742 6 1 0 -0.394174 -0.733209 1.375910 7 1 0 0.320497 0.548353 -1.308551 8 1 0 -0.052979 1.418472 0.154937 9 6 0 1.911228 0.508630 0.203284 10 1 0 2.239773 1.391536 0.710444 11 6 0 2.807801 -0.317021 -0.152872 12 6 0 -2.671581 0.535717 -0.037769 13 1 0 2.558702 -1.163593 -0.763199 14 1 0 3.832812 -0.195866 0.144577 15 1 0 -3.733551 0.502247 -0.188407 16 1 0 -2.233120 1.504296 0.111555 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2253912 1.5161586 1.4040376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9887090259 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= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.019381 -0.001920 0.000086 Ang= -2.23 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=4722848. 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) = -231.676088420 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 0.000894983 -0.011342195 0.011589652 2 1 0.000873011 0.002497523 -0.002693158 3 6 -0.006979206 0.005930581 -0.004437621 4 6 -0.024735677 -0.002439294 0.009805760 5 1 -0.001871652 -0.000127842 -0.000946153 6 1 -0.000218051 0.000255090 0.000798313 7 1 0.000513403 0.001005667 0.001556724 8 1 -0.000852600 0.001528770 -0.000002070 9 6 0.042085361 -0.049526491 -0.058134696 10 1 0.003223091 -0.012242454 0.001196837 11 6 -0.011030801 0.052246040 0.039557016 12 6 -0.001585415 0.006780137 -0.002355081 13 1 -0.002423971 0.003676602 0.005478228 14 1 0.000862197 0.003528597 0.000188340 15 1 -0.000585515 0.000481843 -0.001993728 16 1 0.001830840 -0.002252574 0.000391637 ------------------------------------------------------------------- Cartesian Forces: Max 0.058134696 RMS 0.016719965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074566684 RMS 0.010653458 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.25D-02 DEPred=-4.64D-02 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-01 DXNew= 8.4853D-01 2.2902D+00 Trust test= 7.00D-01 RLast= 7.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00593 0.00650 0.00654 0.00709 Eigenvalues --- 0.00830 0.01320 0.02088 0.02093 0.03729 Eigenvalues --- 0.04011 0.05304 0.05354 0.09000 0.09453 Eigenvalues --- 0.10015 0.12874 0.13263 0.15795 0.15905 Eigenvalues --- 0.15986 0.16002 0.16034 0.20487 0.21529 Eigenvalues --- 0.21926 0.23594 0.27532 0.31430 0.33784 Eigenvalues --- 0.35177 0.35199 0.35560 0.35695 0.36335 Eigenvalues --- 0.36392 0.37223 0.37227 0.37230 0.37683 Eigenvalues --- 0.45347 0.47574 RFO step: Lambda=-1.94147863D-02 EMin= 2.29984218D-03 Quartic linear search produced a step of -0.15010. Iteration 1 RMS(Cart)= 0.09981698 RMS(Int)= 0.00362638 Iteration 2 RMS(Cart)= 0.00605405 RMS(Int)= 0.00067927 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00067922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 0.00025 -0.00082 0.00128 0.00045 2.03436 R2 2.87790 -0.00045 0.00460 -0.00709 -0.00249 2.87541 R3 2.48909 0.00014 0.00327 -0.00345 -0.00018 2.48891 R4 2.93363 -0.00586 0.00694 -0.02856 -0.02163 2.91200 R5 2.04969 -0.00080 -0.00424 0.00599 0.00174 2.05143 R6 2.05093 0.00033 -0.00013 0.00089 0.00076 2.05169 R7 2.04775 -0.00007 -0.00058 0.00062 0.00004 2.04780 R8 2.04774 -0.00122 -0.00064 -0.00179 -0.00243 2.04531 R9 3.00965 -0.03469 0.01330 -0.10999 -0.09669 2.91296 R10 2.02181 0.00571 0.00131 0.01074 0.01205 2.03386 R11 2.39957 0.07457 0.02538 0.13809 0.16347 2.56305 R12 2.02759 0.00263 -0.00588 0.01501 0.00913 2.03672 R13 2.02985 -0.00064 -0.00053 -0.00083 -0.00136 2.02849 R14 2.02791 0.00002 -0.00025 0.00026 0.00001 2.02791 R15 2.02888 -0.00068 -0.00275 0.00190 -0.00085 2.02803 A1 1.99062 0.00135 0.00033 0.01600 0.01332 2.00394 A2 2.07410 -0.00178 0.00136 -0.00539 -0.00707 2.06702 A3 2.20300 0.00113 -0.00502 0.01659 0.00855 2.21155 A4 1.97224 0.00341 0.00804 0.00757 0.01555 1.98779 A5 1.90158 -0.00026 -0.00396 0.00580 0.00191 1.90348 A6 1.89143 -0.00049 -0.00029 0.00550 0.00509 1.89652 A7 1.92285 -0.00249 -0.00232 -0.01701 -0.01937 1.90348 A8 1.90392 -0.00071 -0.00323 0.00515 0.00180 1.90573 A9 1.86875 0.00043 0.00149 -0.00746 -0.00598 1.86277 A10 1.91772 0.00288 -0.00382 0.00628 0.00190 1.91962 A11 1.88601 0.00531 -0.01125 0.04472 0.03403 1.92004 A12 2.02888 -0.01473 0.01209 -0.08192 -0.07001 1.95888 A13 1.86897 -0.00151 0.00145 0.00189 0.00317 1.87214 A14 1.89725 0.00452 -0.00150 0.01281 0.01032 1.90757 A15 1.85794 0.00436 0.00229 0.02264 0.02529 1.88323 A16 2.01301 -0.00150 -0.05616 0.12398 0.06782 2.08083 A17 2.21512 -0.01036 -0.01673 -0.01185 -0.02858 2.18654 A18 2.10442 0.00606 0.00060 0.01780 0.01835 2.12277 A19 2.12089 0.00036 -0.00331 0.01227 0.00891 2.12980 A20 2.05788 -0.00642 0.00270 -0.03011 -0.02745 2.03043 A21 2.10962 0.00057 -0.00190 0.00553 0.00363 2.11325 A22 2.13361 0.00170 -0.00259 0.01115 0.00856 2.14217 A23 2.03959 -0.00227 0.00454 -0.01676 -0.01222 2.02737 A24 4.22813 -0.01186 -0.07289 0.11213 0.03925 4.26737 A25 2.95278 0.00665 0.01418 0.11659 0.13077 3.08356 D1 2.61658 -0.00238 0.00648 -0.08502 -0.07886 2.53772 D2 0.47315 -0.00132 0.00697 -0.07257 -0.06597 0.40718 D3 -1.55447 -0.00142 0.00746 -0.06984 -0.06269 -1.61716 D4 -0.71669 0.00171 -0.00899 0.08114 0.07250 -0.64420 D5 -2.86012 0.00277 -0.00850 0.09359 0.08538 -2.77474 D6 1.39545 0.00267 -0.00801 0.09632 0.08867 1.48411 D7 -0.05815 0.00092 -0.00075 0.02953 0.02834 -0.02981 D8 3.11363 0.00049 -0.00341 0.03347 0.02963 -3.13993 D9 -2.99982 -0.00367 0.01562 -0.14601 -0.12996 -3.12978 D10 0.17196 -0.00410 0.01296 -0.14207 -0.12867 0.04328 D11 -1.05496 -0.00126 0.00440 -0.00449 0.00020 -1.05476 D12 0.97865 0.00152 -0.00160 0.02653 0.02504 1.00369 D13 3.06489 0.00152 0.00026 0.03581 0.03584 3.10073 D14 1.07659 -0.00103 0.00314 -0.00414 -0.00081 1.07578 D15 3.11020 0.00175 -0.00285 0.02688 0.02403 3.13424 D16 -1.08675 0.00174 -0.00100 0.03615 0.03484 -1.05191 D17 3.12319 -0.00237 0.00179 -0.01999 -0.01798 3.10521 D18 -1.12638 0.00041 -0.00420 0.01103 0.00686 -1.11952 D19 0.95985 0.00040 -0.00235 0.02031 0.01766 0.97751 D20 -2.16085 0.00202 0.00804 0.05310 0.06135 -2.09950 D21 1.16955 -0.00463 -0.00614 -0.06349 -0.06942 1.10013 D22 1.94848 0.00544 0.00512 0.09550 0.10066 2.04914 D23 -1.00430 -0.00121 -0.00906 -0.02109 -0.03011 -1.03441 D24 -0.05949 0.00277 0.00300 0.07552 0.07827 0.01878 D25 -3.01227 -0.00388 -0.01118 -0.04107 -0.05250 -3.06477 D26 -0.06714 -0.00325 -0.02710 0.06901 0.04180 -0.02534 D27 3.07671 -0.00273 -0.02845 0.08975 0.06141 3.13812 D28 -3.13941 0.00049 -0.00133 0.01996 0.01851 -3.12090 Item Value Threshold Converged? Maximum Force 0.074567 0.000450 NO RMS Force 0.010653 0.000300 NO Maximum Displacement 0.260725 0.001800 NO RMS Displacement 0.102157 0.001200 NO Predicted change in Energy=-1.251458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052703 -0.587711 -0.104162 2 1 0 2.871087 -0.130339 0.424977 3 6 0 0.683206 -0.361772 0.519296 4 6 0 -0.456273 -0.227105 -0.509308 5 1 0 0.715827 0.534066 1.131567 6 1 0 0.464877 -1.189197 1.187472 7 1 0 -0.269384 0.618665 -1.160491 8 1 0 -0.497886 -1.110212 -1.133671 9 6 0 -1.832621 -0.057405 0.163749 10 1 0 -2.605153 -0.781268 -0.030102 11 6 0 -2.195210 0.983640 0.953889 12 6 0 2.321581 -1.306230 -1.174734 13 1 0 -1.508655 1.780426 1.189252 14 1 0 -3.171676 1.050685 1.394654 15 1 0 3.327968 -1.413585 -1.531468 16 1 0 1.559786 -1.791118 -1.754628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076536 0.000000 3 C 1.521601 2.202109 0.000000 4 C 2.566932 3.457395 1.540965 0.000000 5 H 2.138375 2.363440 1.085572 2.155383 0.000000 6 H 2.133377 2.737230 1.085707 2.157128 1.742337 7 H 2.821925 3.596842 2.165725 1.083648 2.496263 8 H 2.799714 3.839208 2.165050 1.082330 3.050911 9 C 3.930489 4.711521 2.558991 1.541472 2.789462 10 H 4.662464 5.533535 3.360226 2.270335 3.756127 11 C 4.651169 5.214218 3.206911 2.575024 2.950902 12 C 1.317076 2.060037 2.538900 3.053486 3.359190 13 H 4.468138 4.839141 3.137213 2.832454 2.550502 14 H 5.676700 6.232983 4.197785 3.554045 3.930495 15 H 2.084604 2.383933 3.508093 4.095489 4.208133 16 H 2.101236 3.037825 2.825271 2.839269 3.801167 6 7 8 9 10 6 H 0.000000 7 H 3.052938 0.000000 8 H 2.514131 1.744118 0.000000 9 C 2.758162 2.157404 2.138509 0.000000 10 H 3.327758 2.948459 2.401384 1.076272 0.000000 11 C 3.442650 2.883160 3.409257 1.356306 2.061842 12 C 3.006836 3.227774 2.826571 4.539658 5.085123 13 H 3.565599 2.899443 3.843620 2.129374 3.041613 14 H 4.276039 3.890850 4.267442 2.129803 2.388919 15 H 3.954779 4.148325 3.858424 5.598631 6.152711 16 H 3.196418 3.083166 2.254602 4.265484 4.619578 11 12 13 14 15 11 C 0.000000 12 C 5.493263 0.000000 13 H 1.077786 5.457709 0.000000 14 H 1.073432 6.506357 1.827662 0.000000 15 H 6.513769 1.073126 6.402886 7.541896 0.000000 16 H 5.397716 1.073185 5.553169 6.354570 1.821758 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 -1.895322 -0.599749 -0.023117 2 1 0 -2.331013 -1.566196 -0.210428 3 6 0 -0.411680 -0.622501 0.313867 4 6 0 0.368594 0.593801 -0.221256 5 1 0 0.028895 -1.530362 -0.086318 6 1 0 -0.301186 -0.670810 1.392855 7 1 0 0.297283 0.633391 -1.301830 8 1 0 -0.063074 1.508961 0.162912 9 6 0 1.853736 0.561169 0.190360 10 1 0 2.254312 1.369783 0.776913 11 6 0 2.748428 -0.388744 -0.179447 12 6 0 -2.677753 0.459015 -0.061961 13 1 0 2.461152 -1.227871 -0.791786 14 1 0 3.774013 -0.358418 0.136005 15 1 0 -3.719943 0.369190 -0.301482 16 1 0 -2.316451 1.454383 0.112483 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7961228 1.5645247 1.4421110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4551047253 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006234 -0.001543 -0.004669 Ang= 0.91 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=4722879. 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) = -231.683023722 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.001042029 0.000018148 0.002429227 2 1 0.000033822 -0.000001558 -0.000108077 3 6 0.003033656 -0.000514848 -0.000322439 4 6 -0.016654433 -0.000594068 0.003881819 5 1 -0.000125155 -0.001309036 -0.001373730 6 1 -0.000932875 0.000213929 0.000652143 7 1 0.001495284 0.000422191 0.000717111 8 1 0.001142656 -0.000006641 0.000240554 9 6 -0.013440837 0.039270320 0.023861277 10 1 0.006047264 -0.005158152 -0.002295446 11 6 0.021398587 -0.031459468 -0.024615762 12 6 -0.001846578 0.003511563 -0.001051150 13 1 -0.001616719 -0.001338413 -0.000606298 14 1 -0.000002768 -0.001208964 -0.001804405 15 1 0.000133712 -0.001120927 0.000251021 16 1 0.000292355 -0.000724076 0.000144155 ------------------------------------------------------------------- Cartesian Forces: Max 0.039270320 RMS 0.009959366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047134658 RMS 0.006198708 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.94D-03 DEPred=-1.25D-02 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 1.4270D+00 1.2687D+00 Trust test= 5.54D-01 RLast= 4.23D-01 DXMaxT set to 1.27D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00597 0.00648 0.00655 0.00727 Eigenvalues --- 0.00829 0.01327 0.02085 0.02121 0.03911 Eigenvalues --- 0.04118 0.05319 0.05385 0.09370 0.09558 Eigenvalues --- 0.10284 0.12853 0.12994 0.15687 0.15998 Eigenvalues --- 0.16013 0.16017 0.16088 0.19714 0.21203 Eigenvalues --- 0.21756 0.23666 0.27578 0.29501 0.31946 Eigenvalues --- 0.35177 0.35191 0.35561 0.35696 0.36343 Eigenvalues --- 0.36390 0.37225 0.37227 0.37230 0.37617 Eigenvalues --- 0.45320 0.70613 RFO step: Lambda=-4.57433741D-03 EMin= 2.30061263D-03 Quartic linear search produced a step of -0.25457. Iteration 1 RMS(Cart)= 0.05331285 RMS(Int)= 0.00160396 Iteration 2 RMS(Cart)= 0.00174832 RMS(Int)= 0.00017770 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00017766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03436 -0.00003 -0.00012 -0.00037 -0.00049 2.03387 R2 2.87541 -0.00124 0.00063 -0.00011 0.00052 2.87593 R3 2.48891 -0.00067 0.00005 -0.00713 -0.00708 2.48183 R4 2.91200 0.00161 0.00551 -0.00144 0.00406 2.91607 R5 2.05143 -0.00186 -0.00044 -0.00519 -0.00563 2.04580 R6 2.05169 0.00043 -0.00019 0.00099 0.00079 2.05248 R7 2.04780 0.00016 -0.00001 0.00003 0.00002 2.04781 R8 2.04531 -0.00018 0.00062 -0.00207 -0.00145 2.04386 R9 2.91296 -0.01343 0.02461 -0.05784 -0.03322 2.87974 R10 2.03386 -0.00046 -0.00307 0.00438 0.00131 2.03517 R11 2.56305 -0.04713 -0.04162 -0.04182 -0.08343 2.47962 R12 2.03672 -0.00215 -0.00232 -0.00307 -0.00539 2.03133 R13 2.02849 -0.00081 0.00035 -0.00207 -0.00172 2.02677 R14 2.02791 0.00015 0.00000 0.00046 0.00046 2.02837 R15 2.02803 0.00004 0.00022 -0.00142 -0.00121 2.02682 A1 2.00394 0.00105 -0.00339 0.00591 0.00321 2.00715 A2 2.06702 0.00089 0.00180 -0.00732 -0.00483 2.06219 A3 2.21155 -0.00193 -0.00218 0.00376 0.00227 2.21382 A4 1.98779 0.00086 -0.00396 0.01593 0.01195 1.99974 A5 1.90348 -0.00075 -0.00049 -0.00793 -0.00840 1.89509 A6 1.89652 0.00088 -0.00130 0.01005 0.00875 1.90527 A7 1.90348 -0.00012 0.00493 -0.01164 -0.00669 1.89679 A8 1.90573 -0.00099 -0.00046 -0.00371 -0.00424 1.90149 A9 1.86277 0.00007 0.00152 -0.00383 -0.00231 1.86046 A10 1.91962 -0.00068 -0.00048 -0.00798 -0.00828 1.91135 A11 1.92004 -0.00058 -0.00866 0.00285 -0.00590 1.91414 A12 1.95888 -0.00124 0.01782 -0.02397 -0.00612 1.95276 A13 1.87214 0.00024 -0.00081 0.00436 0.00357 1.87571 A14 1.90757 0.00090 -0.00263 0.00681 0.00437 1.91194 A15 1.88323 0.00147 -0.00644 0.01969 0.01307 1.89630 A16 2.08083 -0.00559 -0.01727 -0.03559 -0.05286 2.02798 A17 2.18654 -0.00453 0.00727 -0.03571 -0.02844 2.15810 A18 2.12277 0.00153 -0.00467 0.01575 0.01077 2.13353 A19 2.12980 -0.00261 -0.00227 -0.00799 -0.01057 2.11923 A20 2.03043 0.00110 0.00699 -0.00698 -0.00030 2.03013 A21 2.11325 0.00032 -0.00092 0.00300 0.00182 2.11506 A22 2.14217 0.00024 -0.00218 0.00559 0.00315 2.14532 A23 2.02737 -0.00052 0.00311 -0.00748 -0.00463 2.02274 A24 4.26737 -0.01013 -0.00999 -0.07130 -0.08129 4.18608 A25 3.08356 0.00163 -0.03329 0.14891 0.11562 3.19917 D1 2.53772 0.00021 0.02008 -0.01351 0.00659 2.54431 D2 0.40718 0.00032 0.01679 -0.00354 0.01331 0.42049 D3 -1.61716 0.00016 0.01596 -0.00018 0.01588 -1.60128 D4 -0.64420 0.00060 -0.01846 0.05647 0.03792 -0.60628 D5 -2.77474 0.00072 -0.02174 0.06644 0.04464 -2.73010 D6 1.48411 0.00056 -0.02257 0.06980 0.04721 1.53132 D7 -0.02981 0.00114 -0.00722 0.04461 0.03748 0.00767 D8 -3.13993 -0.00040 -0.00754 0.00066 -0.00680 3.13646 D9 -3.12978 0.00073 0.03308 -0.02790 0.00510 -3.12468 D10 0.04328 -0.00081 0.03276 -0.07185 -0.03917 0.00411 D11 -1.05476 0.00080 -0.00005 0.03095 0.03086 -1.02390 D12 1.00369 0.00033 -0.00637 0.03319 0.02675 1.03045 D13 3.10073 0.00098 -0.00912 0.04427 0.03522 3.13595 D14 1.07578 0.00034 0.00021 0.02303 0.02320 1.09898 D15 3.13424 -0.00013 -0.00612 0.02527 0.01909 -3.12985 D16 -1.05191 0.00052 -0.00887 0.03635 0.02756 -1.02435 D17 3.10521 -0.00019 0.00458 0.00987 0.01443 3.11964 D18 -1.11952 -0.00066 -0.00175 0.01211 0.01032 -1.10920 D19 0.97751 -0.00001 -0.00450 0.02319 0.01879 0.99630 D20 -2.09950 0.00100 -0.01562 0.09790 0.08224 -2.01726 D21 1.10013 -0.00063 0.01767 -0.05101 -0.03338 1.06676 D22 2.04914 0.00206 -0.02563 0.11937 0.09379 2.14293 D23 -1.03441 0.00043 0.00767 -0.02954 -0.02183 -1.05624 D24 0.01878 0.00049 -0.01993 0.09973 0.07981 0.09859 D25 -3.06477 -0.00114 0.01337 -0.04918 -0.03581 -3.10059 D26 -0.02534 -0.00009 -0.01064 0.00270 -0.00801 -0.03336 D27 3.13812 -0.00083 -0.01563 -0.04163 -0.05719 3.08094 D28 -3.12090 -0.00065 -0.00471 -0.04190 -0.04668 3.11561 Item Value Threshold Converged? Maximum Force 0.047135 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.195405 0.001800 NO RMS Displacement 0.053451 0.001200 NO Predicted change in Energy=-3.613785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029383 -0.585205 -0.087952 2 1 0 2.839195 -0.129643 0.455228 3 6 0 0.649657 -0.376274 0.519348 4 6 0 -0.491719 -0.244477 -0.510747 5 1 0 0.672551 0.518816 1.127868 6 1 0 0.426396 -1.201360 1.189467 7 1 0 -0.288967 0.590752 -1.170743 8 1 0 -0.536693 -1.136649 -1.120489 9 6 0 -1.844298 -0.045635 0.162484 10 1 0 -2.567337 -0.830568 0.017743 11 6 0 -2.128566 0.975843 0.935482 12 6 0 2.316145 -1.259363 -1.177955 13 1 0 -1.405251 1.735165 1.171551 14 1 0 -3.109823 1.109395 1.347305 15 1 0 3.329161 -1.361952 -1.517650 16 1 0 1.570342 -1.747305 -1.774651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076279 0.000000 3 C 1.521878 2.204317 0.000000 4 C 2.578916 3.470054 1.543115 0.000000 5 H 2.130276 2.359510 1.082592 2.150163 0.000000 6 H 2.140330 2.740306 1.086126 2.156220 1.738790 7 H 2.816037 3.598354 2.161611 1.083656 2.492651 8 H 2.820456 3.859218 2.162097 1.081564 3.042687 9 C 3.919089 4.693385 2.540961 1.523893 2.754107 10 H 4.604478 5.469303 3.287406 2.220585 3.681045 11 C 4.557723 5.111887 3.117677 2.502005 2.844670 12 C 1.313327 2.053566 2.537295 3.059290 3.343672 13 H 4.332111 4.691050 3.017647 2.753843 2.408044 14 H 5.598488 6.141810 4.126307 3.484221 3.834487 15 H 2.082497 2.377162 3.507230 4.106303 4.194476 16 H 2.099083 3.033014 2.826627 2.847462 3.790244 6 7 8 9 10 6 H 0.000000 7 H 3.048606 0.000000 8 H 2.503522 1.745798 0.000000 9 C 2.747079 2.145120 2.132173 0.000000 10 H 3.236180 2.936600 2.347930 1.076965 0.000000 11 C 3.366386 2.822872 3.350180 1.312156 2.073134 12 C 3.029719 3.195244 2.856053 4.536430 5.045984 13 H 3.460987 2.835862 3.775600 2.093377 3.043797 14 H 4.227215 3.816646 4.213754 2.083135 2.413603 15 H 3.972444 4.126045 3.892727 5.596447 6.116248 16 H 3.223765 3.047662 2.289197 4.278778 4.601464 11 12 13 14 15 11 C 0.000000 12 C 5.405388 0.000000 13 H 1.074933 5.323173 0.000000 14 H 1.072520 6.436542 1.824292 0.000000 15 H 6.424168 1.073368 6.264072 7.468335 0.000000 16 H 5.333131 1.072546 5.446270 6.309619 1.818788 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 -1.875232 -0.600500 -0.010180 2 1 0 -2.302845 -1.571283 -0.192124 3 6 0 -0.391673 -0.604480 0.329154 4 6 0 0.390684 0.616442 -0.198548 5 1 0 0.052939 -1.503612 -0.078139 6 1 0 -0.272674 -0.660480 1.407289 7 1 0 0.296356 0.668290 -1.276845 8 1 0 -0.033407 1.524311 0.208514 9 6 0 1.865014 0.554030 0.181850 10 1 0 2.218401 1.326854 0.843451 11 6 0 2.674378 -0.405698 -0.199735 12 6 0 -2.662032 0.448037 -0.089826 13 1 0 2.338044 -1.238708 -0.790036 14 1 0 3.718886 -0.385822 0.042972 15 1 0 -3.704701 0.344099 -0.322543 16 1 0 -2.317831 1.449356 0.081172 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7645656 1.6015787 1.4745846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1465645585 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000896 -0.001049 0.001287 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=4722962. 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) = -231.685228161 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.001148337 0.004014071 0.003706285 2 1 -0.000242412 -0.000376543 0.001191468 3 6 0.003715182 -0.001360310 -0.000465981 4 6 -0.003809587 -0.001755339 0.000192556 5 1 0.000067919 0.000284867 0.000217787 6 1 -0.000003405 -0.000078258 0.000392511 7 1 0.001270332 0.000012285 -0.000075821 8 1 0.000902356 -0.000284486 -0.000837546 9 6 0.007035967 -0.007207031 0.000801551 10 1 -0.001601405 0.003898759 -0.003159156 11 6 -0.004770485 0.004970740 0.000554703 12 6 -0.000078954 -0.002791321 -0.003148862 13 1 -0.001369297 0.001668607 -0.002671823 14 1 0.000619117 -0.001266213 0.004161438 15 1 0.000040266 0.000107163 -0.000254409 16 1 -0.000627256 0.000163008 -0.000604702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207031 RMS 0.002487825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006786656 RMS 0.001969467 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 4 5 6 DE= -2.20D-03 DEPred=-3.61D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.1337D+00 8.3506D-01 Trust test= 6.10D-01 RLast= 2.78D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00570 0.00604 0.00654 0.00720 Eigenvalues --- 0.01119 0.01750 0.02116 0.02275 0.03884 Eigenvalues --- 0.04195 0.05351 0.05444 0.09080 0.09648 Eigenvalues --- 0.11699 0.12815 0.13030 0.15602 0.15998 Eigenvalues --- 0.16014 0.16047 0.16255 0.20415 0.21023 Eigenvalues --- 0.22109 0.23688 0.26361 0.27898 0.31851 Eigenvalues --- 0.35177 0.35199 0.35561 0.35697 0.36358 Eigenvalues --- 0.36453 0.37226 0.37229 0.37268 0.37608 Eigenvalues --- 0.45586 0.69907 RFO step: Lambda=-4.27428468D-03 EMin= 2.29257069D-03 Quartic linear search produced a step of -0.25726. Iteration 1 RMS(Cart)= 0.11681383 RMS(Int)= 0.02190252 Iteration 2 RMS(Cart)= 0.03670217 RMS(Int)= 0.00196581 Iteration 3 RMS(Cart)= 0.00215196 RMS(Int)= 0.00010702 Iteration 4 RMS(Cart)= 0.00000691 RMS(Int)= 0.00010689 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03387 0.00026 0.00013 0.00000 0.00013 2.03400 R2 2.87593 -0.00237 -0.00013 -0.00612 -0.00625 2.86968 R3 2.48183 0.00448 0.00182 0.00900 0.01082 2.49265 R4 2.91607 0.00197 -0.00105 0.00485 0.00380 2.91987 R5 2.04580 0.00036 0.00145 -0.00646 -0.00501 2.04079 R6 2.05248 0.00030 -0.00020 0.00190 0.00169 2.05417 R7 2.04781 0.00029 0.00000 0.00048 0.00048 2.04829 R8 2.04386 0.00067 0.00037 -0.00083 -0.00046 2.04340 R9 2.87974 0.00021 0.00855 -0.07418 -0.06563 2.81411 R10 2.03517 -0.00134 -0.00034 0.00351 0.00318 2.03835 R11 2.47962 0.00658 0.02146 -0.00988 0.01158 2.49120 R12 2.03133 -0.00033 0.00139 -0.00584 -0.00445 2.02687 R13 2.02677 0.00087 0.00044 -0.00152 -0.00108 2.02569 R14 2.02837 0.00011 -0.00012 0.00031 0.00019 2.02856 R15 2.02682 0.00070 0.00031 -0.00128 -0.00097 2.02585 A1 2.00715 0.00042 -0.00082 0.00990 0.00874 2.01589 A2 2.06219 0.00211 0.00124 0.00730 0.00820 2.07039 A3 2.21382 -0.00254 -0.00058 -0.01676 -0.01768 2.19613 A4 1.99974 -0.00166 -0.00308 0.01253 0.00944 2.00919 A5 1.89509 0.00027 0.00216 -0.00782 -0.00563 1.88946 A6 1.90527 0.00069 -0.00225 0.01438 0.01212 1.91739 A7 1.89679 0.00094 0.00172 -0.01021 -0.00850 1.88829 A8 1.90149 0.00014 0.00109 -0.00649 -0.00549 1.89601 A9 1.86046 -0.00029 0.00059 -0.00362 -0.00305 1.85741 A10 1.91135 -0.00081 0.00213 -0.01507 -0.01294 1.89840 A11 1.91414 -0.00120 0.00152 -0.00573 -0.00403 1.91010 A12 1.95276 0.00145 0.00157 -0.02412 -0.02253 1.93022 A13 1.87571 0.00006 -0.00092 0.00252 0.00133 1.87704 A14 1.91194 0.00012 -0.00112 0.01312 0.01166 1.92359 A15 1.89630 0.00034 -0.00336 0.03068 0.02722 1.92352 A16 2.02798 -0.00065 0.01360 -0.08954 -0.07594 1.95204 A17 2.15810 0.00385 0.00732 -0.06044 -0.05313 2.10498 A18 2.13353 -0.00037 -0.00277 0.01635 0.01366 2.14720 A19 2.11923 0.00123 0.00272 -0.00811 -0.00531 2.11391 A20 2.03013 -0.00084 0.00008 -0.00856 -0.00839 2.02173 A21 2.11506 0.00025 -0.00047 0.00255 0.00206 2.11713 A22 2.14532 -0.00024 -0.00081 0.00186 0.00104 2.14636 A23 2.02274 0.00000 0.00119 -0.00479 -0.00362 2.01911 A24 4.18608 0.00320 0.02091 -0.14998 -0.12906 4.05701 A25 3.19917 -0.00431 -0.02974 -0.05463 -0.08437 3.11480 D1 2.54431 0.00085 -0.00169 0.02439 0.02268 2.56698 D2 0.42049 0.00056 -0.00343 0.03491 0.03149 0.45198 D3 -1.60128 0.00038 -0.00408 0.03571 0.03168 -1.56960 D4 -0.60628 0.00066 -0.00975 0.08449 0.07469 -0.53159 D5 -2.73010 0.00037 -0.01149 0.09501 0.08350 -2.64659 D6 1.53132 0.00019 -0.01214 0.09581 0.08369 1.61501 D7 0.00767 -0.00030 -0.00964 0.04286 0.03323 0.04090 D8 3.13646 0.00035 0.00175 0.00593 0.00769 -3.13904 D9 -3.12468 -0.00009 -0.00131 -0.01892 -0.02024 3.13826 D10 0.00411 0.00056 0.01008 -0.05586 -0.04579 -0.04168 D11 -1.02390 0.00064 -0.00794 0.04924 0.04137 -0.98253 D12 1.03045 -0.00047 -0.00688 0.04004 0.03314 1.06358 D13 3.13595 0.00008 -0.00906 0.05906 0.04994 -3.09730 D14 1.09898 0.00056 -0.00597 0.04004 0.03412 1.13311 D15 -3.12985 -0.00055 -0.00491 0.03083 0.02588 -3.10397 D16 -1.02435 0.00001 -0.00709 0.04985 0.04269 -0.98167 D17 3.11964 0.00080 -0.00371 0.02667 0.02305 -3.14049 D18 -1.10920 -0.00031 -0.00266 0.01747 0.01481 -1.09438 D19 0.99630 0.00025 -0.00483 0.03648 0.03162 1.02792 D20 -2.01726 -0.00144 -0.02116 0.03321 0.01208 -2.00518 D21 1.06676 0.00287 0.00859 0.08784 0.09645 1.16321 D22 2.14293 -0.00146 -0.02413 0.05926 0.03530 2.17823 D23 -1.05624 0.00285 0.00562 0.11389 0.11967 -0.93657 D24 0.09859 -0.00180 -0.02053 0.03133 0.01061 0.10919 D25 -3.10059 0.00252 0.00921 0.08596 0.09498 -3.00561 D26 -0.03336 0.00631 0.00206 0.30538 0.30746 0.27411 D27 3.08094 0.00679 0.01471 0.29070 0.30539 -2.89686 D28 3.11561 0.00049 0.01201 -0.01399 -0.00195 3.11365 Item Value Threshold Converged? Maximum Force 0.006787 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.726978 0.001800 NO RMS Displacement 0.141952 0.001200 NO Predicted change in Energy=-3.082816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003948 -0.609952 -0.032416 2 1 0 2.803102 -0.185573 0.550489 3 6 0 0.611178 -0.445375 0.549962 4 6 0 -0.520562 -0.289677 -0.490394 5 1 0 0.610255 0.429811 1.182670 6 1 0 0.377776 -1.289922 1.193297 7 1 0 -0.289471 0.551357 -1.133918 8 1 0 -0.562414 -1.173698 -1.111688 9 6 0 -1.829062 -0.074749 0.187274 10 1 0 -2.511058 -0.891721 0.011450 11 6 0 -2.056230 1.027368 0.874011 12 6 0 2.295927 -1.175792 -1.187610 13 1 0 -1.447736 1.906321 0.786851 14 1 0 -2.891039 1.101502 1.542344 15 1 0 3.310100 -1.250868 -1.531341 16 1 0 1.555463 -1.617490 -1.824692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076347 0.000000 3 C 1.518570 2.207267 0.000000 4 C 2.585627 3.484396 1.545127 0.000000 5 H 2.121301 2.363668 1.079941 2.143724 0.000000 6 H 2.146896 2.741349 1.087022 2.154604 1.735408 7 H 2.796733 3.597819 2.154088 1.083911 2.488144 8 H 2.840572 3.881485 2.160753 1.081320 3.034877 9 C 3.876424 4.647704 2.494730 1.489161 2.682473 10 H 4.524002 5.387904 3.199622 2.139248 3.586196 11 C 4.470735 5.018865 3.064155 2.440182 2.749998 12 C 1.319053 2.063674 2.528051 3.033796 3.322300 13 H 4.349362 4.743576 3.134600 2.704332 2.563608 14 H 5.419395 5.921451 3.955146 3.418562 3.583238 15 H 2.088919 2.392889 3.502116 4.084290 4.180873 16 H 2.104406 3.041130 2.811495 2.802377 3.758868 6 7 8 9 10 6 H 0.000000 7 H 3.041621 0.000000 8 H 2.492072 1.746656 0.000000 9 C 2.712722 2.123181 2.121177 0.000000 10 H 3.146536 2.886137 2.266752 1.078646 0.000000 11 C 3.375820 2.716579 3.319516 1.318285 2.152623 12 C 3.059582 3.109696 2.859349 4.485324 4.962413 13 H 3.703196 2.620469 3.724885 2.104647 3.092077 14 H 4.065206 3.772691 4.200348 2.085084 2.541842 15 H 4.002961 4.045105 3.895950 5.545077 6.032833 16 H 3.256148 2.929991 2.278317 4.228837 4.520481 11 12 13 14 15 11 C 0.000000 12 C 5.295797 0.000000 13 H 1.072576 5.235736 0.000000 14 H 1.071947 6.288349 1.817038 0.000000 15 H 6.306629 1.073469 6.162699 7.309946 0.000000 16 H 5.227102 1.072034 5.315694 6.204936 1.816375 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 -1.849442 -0.616305 0.018717 2 1 0 -2.268366 -1.595544 -0.136578 3 6 0 -0.376633 -0.586218 0.387477 4 6 0 0.406294 0.637661 -0.138416 5 1 0 0.088720 -1.478210 -0.005037 6 1 0 -0.265476 -0.631573 1.467849 7 1 0 0.296011 0.685664 -1.215632 8 1 0 -0.020206 1.541889 0.273560 9 6 0 1.846185 0.534992 0.227336 10 1 0 2.143249 1.314812 0.910790 11 6 0 2.605490 -0.408207 -0.293918 12 6 0 -2.620770 0.437600 -0.166318 13 1 0 2.322005 -0.975360 -1.159015 14 1 0 3.569016 -0.634383 0.117827 15 1 0 -3.656118 0.331722 -0.429334 16 1 0 -2.275577 1.443837 -0.033705 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2814774 1.6482595 1.5261427 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 217.4841761676 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= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.008017 0.000047 0.000539 Ang= -0.92 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=4722935. 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) = -231.677614984 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002205141 0.001418453 -0.007652137 2 1 -0.000379165 -0.002037762 0.001600504 3 6 0.003982392 -0.002534234 0.001557967 4 6 0.015317309 0.002431859 -0.016227481 5 1 -0.000904421 0.001764397 0.001420084 6 1 0.001018743 -0.000204717 0.000522665 7 1 0.002908277 0.000185243 -0.001611011 8 1 0.000394614 -0.000390749 -0.001467965 9 6 0.002824420 0.002377521 -0.005725004 10 1 -0.005511140 0.004538815 0.020982940 11 6 -0.019918729 -0.008369182 0.002657589 12 6 0.001629095 -0.001833544 0.004271099 13 1 0.009100980 -0.004370629 0.006483143 14 1 -0.007339352 0.005288656 -0.006048661 15 1 0.000203900 0.000751221 -0.000168250 16 1 -0.001121782 0.000984651 -0.000595484 ------------------------------------------------------------------- Cartesian Forces: Max 0.020982940 RMS 0.006329654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026588404 RMS 0.006327591 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 4 5 7 6 DE= 7.61D-03 DEPred=-3.08D-03 R=-2.47D+00 Trust test=-2.47D+00 RLast= 5.46D-01 DXMaxT set to 6.34D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00580 0.00602 0.00654 0.00807 Eigenvalues --- 0.01440 0.02104 0.02143 0.03803 0.04314 Eigenvalues --- 0.05352 0.05513 0.08555 0.09280 0.09737 Eigenvalues --- 0.11245 0.12694 0.13154 0.15713 0.15997 Eigenvalues --- 0.16011 0.16031 0.16224 0.20634 0.21113 Eigenvalues --- 0.21582 0.23671 0.27418 0.29881 0.31707 Eigenvalues --- 0.35177 0.35187 0.35578 0.35694 0.36357 Eigenvalues --- 0.36384 0.37218 0.37229 0.37248 0.37609 Eigenvalues --- 0.45307 0.67465 RFO step: Lambda=-1.73214996D-03 EMin= 2.31281507D-03 Quartic linear search produced a step of -0.80567. Iteration 1 RMS(Cart)= 0.09069830 RMS(Int)= 0.00963995 Iteration 2 RMS(Cart)= 0.01362897 RMS(Int)= 0.00031298 Iteration 3 RMS(Cart)= 0.00033279 RMS(Int)= 0.00010915 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 -0.00022 -0.00010 0.00075 0.00065 2.03465 R2 2.86968 -0.00066 0.00504 -0.00836 -0.00333 2.86635 R3 2.49265 -0.00287 -0.00872 0.00888 0.00016 2.49281 R4 2.91987 0.00244 -0.00306 0.00564 0.00258 2.92245 R5 2.04079 0.00226 0.00404 0.00219 0.00623 2.04702 R6 2.05417 0.00025 -0.00136 0.00103 -0.00033 2.05384 R7 2.04829 0.00172 -0.00039 0.00173 0.00134 2.04963 R8 2.04340 0.00115 0.00037 0.00221 0.00258 2.04598 R9 2.81411 0.02659 0.05288 0.00313 0.05601 2.87012 R10 2.03835 -0.00337 -0.00256 -0.00425 -0.00681 2.03154 R11 2.49120 -0.00149 -0.00933 0.01375 0.00442 2.49562 R12 2.02687 0.00105 0.00359 0.00076 0.00435 2.03122 R13 2.02569 0.00231 0.00087 0.00271 0.00358 2.02927 R14 2.02856 0.00019 -0.00015 0.00031 0.00015 2.02872 R15 2.02585 0.00072 0.00078 0.00237 0.00315 2.02900 A1 2.01589 -0.00172 -0.00704 -0.00001 -0.00716 2.00873 A2 2.07039 -0.00023 -0.00661 0.01130 0.00458 2.07497 A3 2.19613 0.00200 0.01425 -0.01085 0.00329 2.19943 A4 2.00919 -0.00246 -0.00761 -0.01050 -0.01813 1.99106 A5 1.88946 0.00166 0.00454 0.00466 0.00926 1.89872 A6 1.91739 -0.00028 -0.00977 0.00141 -0.00843 1.90896 A7 1.88829 0.00045 0.00684 0.00622 0.01309 1.90139 A8 1.89601 0.00125 0.00442 -0.00051 0.00381 1.89982 A9 1.85741 -0.00048 0.00246 -0.00049 0.00196 1.85937 A10 1.89840 -0.00139 0.01043 -0.00579 0.00450 1.90291 A11 1.91010 -0.00180 0.00325 -0.00864 -0.00543 1.90468 A12 1.93022 0.00315 0.01816 0.00356 0.02165 1.95187 A13 1.87704 -0.00015 -0.00107 -0.00513 -0.00599 1.87104 A14 1.92359 0.00118 -0.00939 0.01019 0.00087 1.92446 A15 1.92352 -0.00111 -0.02193 0.00532 -0.01650 1.90702 A16 1.95204 0.01059 0.06118 0.02196 0.08314 2.03517 A17 2.10498 0.01462 0.04280 0.02941 0.07221 2.17719 A18 2.14720 -0.00495 -0.01101 -0.00382 -0.01517 2.13202 A19 2.11391 0.00406 0.00428 0.00877 0.01270 2.12661 A20 2.02173 0.00090 0.00676 -0.00379 0.00263 2.02436 A21 2.11713 0.00009 -0.00166 0.00189 0.00001 2.11714 A22 2.14636 -0.00067 -0.00084 -0.00137 -0.00242 2.14394 A23 2.01911 0.00064 0.00292 0.00026 0.00297 2.02208 A24 4.05701 0.02521 0.10398 0.05137 0.15535 4.21236 A25 3.11480 0.00844 0.06798 -0.03778 0.03020 3.14500 D1 2.56698 0.00141 -0.01827 0.07232 0.05395 2.62093 D2 0.45198 0.00124 -0.02537 0.06784 0.04240 0.49439 D3 -1.56960 0.00104 -0.02552 0.06505 0.03949 -1.53011 D4 -0.53159 0.00006 -0.06017 0.05976 -0.00038 -0.53197 D5 -2.64659 -0.00011 -0.06728 0.05528 -0.01192 -2.65852 D6 1.61501 -0.00031 -0.06743 0.05249 -0.01484 1.60017 D7 0.04090 -0.00130 -0.02678 -0.01387 -0.04075 0.00015 D8 -3.13904 0.00040 -0.00619 0.01149 0.00519 -3.13385 D9 3.13826 0.00006 0.01631 -0.00123 0.01518 -3.12974 D10 -0.04168 0.00176 0.03689 0.02413 0.06112 0.01944 D11 -0.98253 0.00076 -0.03333 0.03058 -0.00274 -0.98527 D12 1.06358 -0.00123 -0.02670 0.01623 -0.01043 1.05315 D13 -3.09730 -0.00177 -0.04023 0.01948 -0.02073 -3.11803 D14 1.13311 0.00159 -0.02749 0.03422 0.00670 1.13980 D15 -3.10397 -0.00040 -0.02085 0.01987 -0.00099 -3.10496 D16 -0.98167 -0.00094 -0.03439 0.02312 -0.01129 -0.99296 D17 -3.14049 0.00191 -0.01857 0.03666 0.01807 -3.12242 D18 -1.09438 -0.00008 -0.01194 0.02231 0.01038 -1.08400 D19 1.02792 -0.00062 -0.02547 0.02556 0.00008 1.02800 D20 -2.00518 0.00611 -0.00973 0.06394 0.05425 -1.95093 D21 1.16321 -0.00233 -0.07771 0.10172 0.02405 1.18726 D22 2.17823 0.00504 -0.02844 0.06225 0.03366 2.21189 D23 -0.93657 -0.00340 -0.09642 0.10002 0.00346 -0.93311 D24 0.10919 0.00518 -0.00855 0.05896 0.05052 0.15972 D25 -3.00561 -0.00325 -0.07652 0.09674 0.02032 -2.98528 D26 0.27411 -0.01921 -0.24771 -0.01136 -0.25918 0.01493 D27 -2.89686 -0.01874 -0.24604 0.03795 -0.20799 -3.10484 D28 3.11365 0.00050 0.00157 0.04710 0.04856 -3.12097 Item Value Threshold Converged? Maximum Force 0.026588 0.000450 NO RMS Force 0.006328 0.000300 NO Maximum Displacement 0.415309 0.001800 NO RMS Displacement 0.098498 0.001200 NO Predicted change in Energy=-1.367724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038146 -0.615716 -0.059724 2 1 0 2.857795 -0.233788 0.524715 3 6 0 0.665178 -0.424953 0.556131 4 6 0 -0.475141 -0.276709 -0.477956 5 1 0 0.684875 0.455743 1.186517 6 1 0 0.441876 -1.266251 1.206966 7 1 0 -0.245670 0.550146 -1.141322 8 1 0 -0.521487 -1.171500 -1.085748 9 6 0 -1.820134 -0.055872 0.192102 10 1 0 -2.537422 -0.851996 0.106042 11 6 0 -2.156908 1.029887 0.864232 12 6 0 2.296681 -1.204661 -1.211432 13 1 0 -1.487897 1.863643 0.976626 14 1 0 -3.110811 1.123432 1.348435 15 1 0 3.302721 -1.308148 -1.571550 16 1 0 1.528377 -1.601714 -1.847746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076690 0.000000 3 C 1.516809 2.201159 0.000000 4 C 2.570303 3.480755 1.546493 0.000000 5 H 2.128963 2.373819 1.083235 2.156987 0.000000 6 H 2.139107 2.714427 1.086846 2.158490 1.739175 7 H 2.782966 3.608562 2.159122 1.084620 2.508717 8 H 2.813066 3.859072 2.158998 1.082687 3.044079 9 C 3.906811 4.693113 2.538802 1.518800 2.743297 10 H 4.584662 5.446635 3.262146 2.219236 3.641538 11 C 4.600020 5.182605 3.189930 2.517340 2.917060 12 C 1.319139 2.066797 2.528642 3.013650 3.332420 13 H 4.433308 4.846491 3.170208 2.778955 2.597532 14 H 5.614206 6.176149 4.157323 3.498979 3.857364 15 H 2.089074 2.397193 3.501956 4.065963 4.191821 16 H 2.104538 3.044198 2.812207 2.765150 3.761832 6 7 8 9 10 6 H 0.000000 7 H 3.047372 0.000000 8 H 2.488691 1.744485 0.000000 9 C 2.758924 2.150399 2.136355 0.000000 10 H 3.203101 2.962102 2.363565 1.075045 0.000000 11 C 3.484738 2.811624 3.364986 1.320623 2.064249 12 C 3.048401 3.089953 2.821164 4.498644 5.022815 13 H 3.684199 2.784620 3.794658 2.100094 3.038768 14 H 4.283945 3.838826 4.230433 2.096118 2.403046 15 H 3.988276 4.028577 3.857362 5.560783 6.093411 16 H 3.259492 2.876939 2.228827 4.214634 4.572755 11 12 13 14 15 11 C 0.000000 12 C 5.397782 0.000000 13 H 1.074876 5.340892 0.000000 14 H 1.073841 6.419806 1.822088 0.000000 15 H 6.419267 1.073550 6.285179 7.454682 0.000000 16 H 5.278397 1.073703 5.392930 6.258120 1.819550 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 -1.885596 -0.605117 -0.002640 2 1 0 -2.336968 -1.573167 -0.138308 3 6 0 -0.413369 -0.627215 0.361732 4 6 0 0.378280 0.604693 -0.135596 5 1 0 0.034704 -1.523061 -0.050685 6 1 0 -0.310142 -0.698582 1.441308 7 1 0 0.261240 0.689888 -1.210511 8 1 0 -0.044161 1.499208 0.304401 9 6 0 1.850220 0.514597 0.227763 10 1 0 2.210127 1.218003 0.956741 11 6 0 2.699296 -0.358806 -0.282419 12 6 0 -2.632434 0.472374 -0.148839 13 1 0 2.402682 -1.080094 -1.022095 14 1 0 3.724848 -0.402747 0.032932 15 1 0 -3.673972 0.399443 -0.398617 16 1 0 -2.246746 1.467946 -0.035177 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5970895 1.5960995 1.4804480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9612400391 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.016747 0.001021 0.000707 Ang= -1.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009996 0.001280 0.000214 Ang= -1.16 deg. Keep R1 ints in memory in canonical form, NReq=4722921. 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) = -231.686600287 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370745 -0.001900010 -0.003033770 2 1 -0.000012142 -0.001205603 0.000137512 3 6 0.000358072 -0.000300773 0.000074736 4 6 -0.000963622 0.000851709 -0.000910820 5 1 -0.000730694 0.000533597 -0.000286887 6 1 0.000427325 0.000123110 0.000463204 7 1 0.000290162 0.000267258 0.000732648 8 1 -0.000839354 0.000332258 0.000009018 9 6 -0.002807108 0.004333339 0.002837526 10 1 0.000790793 -0.001485146 0.000699612 11 6 0.002600155 -0.004067425 -0.001379519 12 6 -0.000012583 0.002285388 0.001798357 13 1 0.000252392 0.000162264 -0.000505009 14 1 -0.000242770 0.000044272 -0.001456906 15 1 0.000024502 -0.000063949 0.000234383 16 1 0.000494125 0.000089709 0.000585916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004333339 RMS 0.001405575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540395 RMS 0.001026919 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 5 7 6 8 DE= -1.37D-03 DEPred=-1.37D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.0668D+00 1.0276D+00 Trust test= 1.00D+00 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00287 0.00653 0.00672 0.00817 Eigenvalues --- 0.01446 0.02107 0.02145 0.03903 0.04175 Eigenvalues --- 0.05350 0.05499 0.09019 0.09428 0.09745 Eigenvalues --- 0.12069 0.12834 0.13213 0.15726 0.15999 Eigenvalues --- 0.16015 0.16077 0.16337 0.20855 0.21276 Eigenvalues --- 0.22921 0.25006 0.27200 0.30170 0.32147 Eigenvalues --- 0.35172 0.35212 0.35595 0.35701 0.36358 Eigenvalues --- 0.36545 0.37228 0.37239 0.37483 0.37615 Eigenvalues --- 0.47713 0.69846 RFO step: Lambda=-1.32060435D-03 EMin= 2.15569379D-03 Quartic linear search produced a step of 0.02914. Iteration 1 RMS(Cart)= 0.13481954 RMS(Int)= 0.00831992 Iteration 2 RMS(Cart)= 0.01113613 RMS(Int)= 0.00045543 Iteration 3 RMS(Cart)= 0.00006478 RMS(Int)= 0.00045222 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03465 -0.00036 0.00002 -0.00049 -0.00047 2.03418 R2 2.86635 0.00100 -0.00028 -0.00427 -0.00455 2.86180 R3 2.49281 -0.00322 0.00032 -0.00109 -0.00077 2.49205 R4 2.92245 0.00070 0.00019 0.00745 0.00764 2.93009 R5 2.04702 0.00025 0.00004 0.00136 0.00139 2.04841 R6 2.05384 0.00009 0.00004 0.00151 0.00155 2.05539 R7 2.04963 -0.00018 0.00005 0.00088 0.00093 2.05057 R8 2.04598 -0.00024 0.00006 0.00065 0.00071 2.04669 R9 2.87012 -0.00059 -0.00028 -0.01719 -0.01747 2.85265 R10 2.03154 0.00052 -0.00011 -0.00082 -0.00093 2.03062 R11 2.49562 -0.00554 0.00047 -0.01172 -0.01126 2.48436 R12 2.03122 0.00023 0.00000 0.00059 0.00059 2.03181 R13 2.02927 -0.00044 0.00007 0.00053 0.00061 2.02987 R14 2.02872 -0.00005 0.00001 0.00024 0.00025 2.02896 R15 2.02900 -0.00073 0.00006 -0.00047 -0.00040 2.02860 A1 2.00873 -0.00073 0.00005 -0.00186 -0.00183 2.00690 A2 2.07497 -0.00127 0.00037 0.00124 0.00160 2.07657 A3 2.19943 0.00200 -0.00042 0.00053 0.00010 2.19953 A4 1.99106 0.00205 -0.00025 0.00612 0.00587 1.99692 A5 1.89872 -0.00020 0.00011 0.00389 0.00400 1.90271 A6 1.90896 -0.00083 0.00011 -0.00028 -0.00017 1.90879 A7 1.90139 -0.00103 0.00013 -0.00402 -0.00391 1.89748 A8 1.89982 -0.00036 -0.00005 -0.00293 -0.00298 1.89684 A9 1.85937 0.00026 -0.00003 -0.00343 -0.00348 1.85590 A10 1.90291 0.00010 -0.00025 -0.00547 -0.00569 1.89722 A11 1.90468 0.00040 -0.00028 -0.00417 -0.00444 1.90024 A12 1.95187 -0.00053 -0.00003 -0.00783 -0.00785 1.94402 A13 1.87104 0.00013 -0.00014 0.00148 0.00128 1.87232 A14 1.92446 0.00023 0.00036 0.01186 0.01220 1.93666 A15 1.90702 -0.00031 0.00031 0.00435 0.00462 1.91164 A16 2.03517 -0.00017 0.00021 -0.00448 -0.00427 2.03091 A17 2.17719 -0.00157 0.00056 0.00080 0.00135 2.17854 A18 2.13202 -0.00016 -0.00004 0.00059 -0.00160 2.13043 A19 2.12661 -0.00041 0.00022 0.00325 0.00131 2.12792 A20 2.02436 0.00059 -0.00017 -0.00161 -0.00391 2.02044 A21 2.11714 -0.00018 0.00006 0.00092 0.00098 2.11812 A22 2.14394 0.00002 -0.00004 0.00014 0.00009 2.14403 A23 2.02208 0.00016 -0.00002 -0.00103 -0.00106 2.02103 A24 4.21236 -0.00174 0.00077 -0.00368 -0.00291 4.20945 A25 3.14500 0.00029 -0.00158 -0.03104 -0.03262 3.11238 D1 2.62093 0.00047 0.00223 0.13317 0.13540 2.75633 D2 0.49439 0.00056 0.00215 0.13133 0.13347 0.62786 D3 -1.53011 0.00081 0.00207 0.13342 0.13549 -1.39462 D4 -0.53197 0.00031 0.00217 0.12383 0.12601 -0.40596 D5 -2.65852 0.00040 0.00209 0.12200 0.12408 -2.53444 D6 1.60017 0.00065 0.00201 0.12409 0.12610 1.72627 D7 0.00015 0.00006 -0.00022 -0.00308 -0.00330 -0.00315 D8 -3.13385 -0.00028 0.00038 -0.00688 -0.00651 -3.14036 D9 -3.12974 0.00023 -0.00015 0.00659 0.00645 -3.12329 D10 0.01944 -0.00011 0.00045 0.00279 0.00324 0.02269 D11 -0.98527 -0.00018 0.00113 0.03374 0.03487 -0.95040 D12 1.05315 0.00026 0.00066 0.03010 0.03076 1.08391 D13 -3.11803 -0.00019 0.00085 0.02769 0.02855 -3.08948 D14 1.13980 0.00020 0.00119 0.03994 0.04113 1.18093 D15 -3.10496 0.00063 0.00073 0.03631 0.03702 -3.06794 D16 -0.99296 0.00018 0.00092 0.03390 0.03481 -0.95814 D17 -3.12242 -0.00025 0.00120 0.03207 0.03328 -3.08914 D18 -1.08400 0.00019 0.00073 0.02843 0.02917 -1.05483 D19 1.02800 -0.00026 0.00092 0.02603 0.02696 1.05496 D20 -1.95093 0.00079 0.00193 0.14033 0.14225 -1.80867 D21 1.18726 0.00049 0.00351 0.17137 0.17487 1.36213 D22 2.21189 0.00085 0.00201 0.14434 0.14639 2.35828 D23 -0.93311 0.00056 0.00359 0.17539 0.17902 -0.75410 D24 0.15972 0.00074 0.00178 0.13297 0.13471 0.29443 D25 -2.98528 0.00045 0.00336 0.16401 0.16734 -2.81795 D26 0.01493 -0.00027 0.00141 0.06184 0.06329 0.07822 D27 -3.10484 -0.00133 0.00284 -0.06618 -0.06339 3.11495 D28 -3.12097 -0.00100 0.00136 -0.12103 -0.11943 3.04279 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.530919 0.001800 NO RMS Displacement 0.134680 0.001200 NO Predicted change in Energy=-8.436629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045609 -0.667200 -0.037518 2 1 0 2.875522 -0.421961 0.602659 3 6 0 0.679051 -0.490611 0.590767 4 6 0 -0.476702 -0.314461 -0.427745 5 1 0 0.700270 0.372960 1.245587 6 1 0 0.458992 -1.348219 1.222510 7 1 0 -0.232459 0.507767 -1.092393 8 1 0 -0.548014 -1.208525 -1.034863 9 6 0 -1.793146 -0.072038 0.270088 10 1 0 -2.472176 -0.903887 0.310280 11 6 0 -2.166022 1.075572 0.791913 12 6 0 2.287502 -1.104469 -1.257904 13 1 0 -1.571626 1.966334 0.695676 14 1 0 -3.125532 1.202626 1.257769 15 1 0 3.291111 -1.216620 -1.622571 16 1 0 1.507799 -1.365728 -1.947965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076441 0.000000 3 C 1.514399 2.197575 0.000000 4 C 2.576578 3.508660 1.550536 0.000000 5 H 2.130311 2.403534 1.083971 2.158206 0.000000 6 H 2.137478 2.661163 1.087666 2.160444 1.738161 7 H 2.771805 3.660211 2.158851 1.085113 2.520776 8 H 2.831009 3.875663 2.159575 1.083064 3.042986 9 C 3.896778 4.693561 2.527805 1.509557 2.714176 10 H 4.537330 5.377324 3.190565 2.207718 3.545356 11 C 4.632822 5.262660 3.253895 2.504707 2.985819 12 C 1.318734 2.067191 2.526167 2.992341 3.312034 13 H 4.534034 5.048736 3.333637 2.768205 2.828915 14 H 5.649311 6.251488 4.217440 3.486948 3.914749 15 H 2.089386 2.399135 3.499830 4.054370 4.179181 16 H 2.104042 3.044183 2.810305 2.711914 3.724771 6 7 8 9 10 6 H 0.000000 7 H 3.046566 0.000000 8 H 2.475744 1.746007 0.000000 9 C 2.758237 2.151342 2.131866 0.000000 10 H 3.101828 2.996096 2.367406 1.074555 0.000000 11 C 3.598733 2.758927 3.342478 1.314666 2.060087 12 C 3.091167 2.996148 2.846178 4.477986 5.015373 13 H 3.922656 2.667954 3.757962 2.094077 3.032769 14 H 4.399644 3.791564 4.208730 2.091778 2.400418 15 H 4.016554 3.958554 3.883858 5.544538 6.086805 16 H 3.339494 2.696384 2.254958 4.182061 4.599258 11 12 13 14 15 11 C 0.000000 12 C 5.365464 0.000000 13 H 1.075186 5.304637 0.000000 14 H 1.074162 6.399393 1.820391 0.000000 15 H 6.392510 1.073681 6.257130 7.437904 0.000000 16 H 5.192672 1.073489 5.251128 6.192006 1.818878 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 -1.904058 -0.591463 -0.010911 2 1 0 -2.398567 -1.543940 -0.094413 3 6 0 -0.439132 -0.662148 0.366447 4 6 0 0.385324 0.590576 -0.027404 5 1 0 0.004924 -1.532499 -0.102911 6 1 0 -0.350101 -0.814511 1.439702 7 1 0 0.253797 0.774114 -1.088764 8 1 0 -0.010468 1.450292 0.499156 9 6 0 1.845630 0.418087 0.313941 10 1 0 2.196415 0.938307 1.186288 11 6 0 2.703103 -0.286643 -0.390646 12 6 0 -2.600016 0.509854 -0.215367 13 1 0 2.432908 -0.747121 -1.323909 14 1 0 3.739441 -0.358431 -0.117379 15 1 0 -3.643668 0.473079 -0.464828 16 1 0 -2.169790 1.491138 -0.149301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4270707 1.5868257 1.4934737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1076776844 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= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998943 -0.045861 0.001116 0.002799 Ang= -5.27 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=4722894. 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) = -231.687373060 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000169968 -0.002901592 -0.002821506 2 1 0.000027487 -0.000718395 0.000112058 3 6 -0.001744623 0.000168386 -0.000205667 4 6 0.005451685 -0.000192460 -0.000666555 5 1 -0.000469432 0.000780379 -0.000630659 6 1 0.000932815 0.000121914 0.000363353 7 1 -0.000864451 0.000548464 0.001369181 8 1 -0.000918455 0.000190126 -0.000264732 9 6 -0.004347440 -0.001015170 -0.001730202 10 1 0.001439634 -0.002502655 0.003388155 11 6 -0.003838140 0.005507450 -0.006037667 12 6 0.000504647 0.001776541 0.001418316 13 1 0.002394352 -0.000931683 0.003268126 14 1 0.001217530 -0.001139714 0.001572602 15 1 -0.000010310 0.000137357 0.000320695 16 1 0.000394669 0.000171051 0.000544502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006037667 RMS 0.002087612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646128 RMS 0.001215417 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.73D-04 DEPred=-8.44D-04 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 1.7281D+00 1.6057D+00 Trust test= 9.16D-01 RLast= 5.35D-01 DXMaxT set to 1.61D+00 ITU= 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00239 0.00654 0.00804 0.01420 Eigenvalues --- 0.02098 0.02144 0.03322 0.03865 0.04274 Eigenvalues --- 0.05385 0.05532 0.09042 0.09618 0.10008 Eigenvalues --- 0.11815 0.12860 0.13184 0.15789 0.16000 Eigenvalues --- 0.16015 0.16071 0.16318 0.20997 0.21345 Eigenvalues --- 0.22772 0.23707 0.27590 0.30816 0.31964 Eigenvalues --- 0.35172 0.35217 0.35593 0.35696 0.36370 Eigenvalues --- 0.36495 0.37229 0.37237 0.37352 0.37610 Eigenvalues --- 0.46140 0.73463 RFO step: Lambda=-2.20780538D-03 EMin= 6.30986898D-04 Quartic linear search produced a step of 0.13736. Iteration 1 RMS(Cart)= 0.14807888 RMS(Int)= 0.01333136 Iteration 2 RMS(Cart)= 0.01827224 RMS(Int)= 0.00032575 Iteration 3 RMS(Cart)= 0.00024799 RMS(Int)= 0.00027212 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03418 -0.00008 -0.00006 -0.00101 -0.00107 2.03310 R2 2.86180 0.00103 -0.00063 -0.00190 -0.00253 2.85927 R3 2.49205 -0.00264 -0.00011 -0.00720 -0.00731 2.48474 R4 2.93009 -0.00094 0.00105 0.00778 0.00883 2.93892 R5 2.04841 0.00023 0.00019 0.00220 0.00240 2.05080 R6 2.05539 -0.00007 0.00021 0.00163 0.00185 2.05724 R7 2.05057 -0.00062 0.00013 -0.00029 -0.00016 2.05041 R8 2.04669 0.00005 0.00010 0.00059 0.00069 2.04739 R9 2.85265 0.00293 -0.00240 -0.01361 -0.01601 2.83664 R10 2.03062 0.00115 -0.00013 0.00106 0.00093 2.03155 R11 2.48436 0.00259 -0.00155 -0.01877 -0.02032 2.46404 R12 2.03181 0.00026 0.00008 0.00117 0.00125 2.03306 R13 2.02987 -0.00054 0.00008 -0.00060 -0.00052 2.02935 R14 2.02896 -0.00013 0.00003 0.00004 0.00007 2.02904 R15 2.02860 -0.00068 -0.00006 -0.00215 -0.00220 2.02640 A1 2.00690 -0.00118 -0.00025 -0.00625 -0.00652 2.00039 A2 2.07657 -0.00139 0.00022 -0.00438 -0.00419 2.07239 A3 2.19953 0.00257 0.00001 0.01045 0.01045 2.20998 A4 1.99692 0.00206 0.00081 0.01516 0.01596 2.01288 A5 1.90271 -0.00022 0.00055 0.00511 0.00568 1.90839 A6 1.90879 -0.00128 -0.00002 -0.00659 -0.00660 1.90220 A7 1.89748 -0.00106 -0.00054 -0.00871 -0.00932 1.88815 A8 1.89684 0.00000 -0.00041 -0.00281 -0.00323 1.89361 A9 1.85590 0.00041 -0.00048 -0.00349 -0.00400 1.85190 A10 1.89722 0.00073 -0.00078 -0.00156 -0.00231 1.89490 A11 1.90024 0.00029 -0.00061 -0.00171 -0.00235 1.89789 A12 1.94402 -0.00020 -0.00108 -0.00963 -0.01073 1.93329 A13 1.87232 0.00029 0.00018 0.00651 0.00666 1.87898 A14 1.93666 -0.00074 0.00168 0.00763 0.00928 1.94594 A15 1.91164 -0.00033 0.00063 -0.00078 -0.00021 1.91143 A16 2.03091 0.00040 -0.00059 -0.01006 -0.01065 2.02026 A17 2.17854 -0.00217 0.00019 -0.00939 -0.00920 2.16934 A18 2.13043 -0.00007 -0.00022 0.00149 -0.00002 2.13041 A19 2.12792 -0.00052 0.00018 0.00275 0.00164 2.12956 A20 2.02044 0.00091 -0.00054 0.00446 0.00264 2.02308 A21 2.11812 -0.00034 0.00013 -0.00049 -0.00037 2.11776 A22 2.14403 0.00002 0.00001 0.00029 0.00030 2.14433 A23 2.02103 0.00031 -0.00014 0.00022 0.00007 2.02110 A24 4.20945 -0.00177 -0.00040 -0.01945 -0.01985 4.18960 A25 3.11238 0.00220 -0.00448 0.01213 0.00765 3.12003 D1 2.75633 0.00029 0.01860 0.17352 0.19216 2.94849 D2 0.62786 0.00042 0.01833 0.17053 0.18881 0.81667 D3 -1.39462 0.00076 0.01861 0.17549 0.19410 -1.20052 D4 -0.40596 0.00050 0.01731 0.16313 0.18049 -0.22547 D5 -2.53444 0.00062 0.01704 0.16014 0.17714 -2.35730 D6 1.72627 0.00097 0.01732 0.16510 0.18243 1.90870 D7 -0.00315 0.00009 -0.00045 -0.00163 -0.00209 -0.00524 D8 -3.14036 0.00008 -0.00089 -0.00913 -0.01003 3.13280 D9 -3.12329 -0.00012 0.00089 0.00914 0.01003 -3.11327 D10 0.02269 -0.00013 0.00045 0.00164 0.00209 0.02478 D11 -0.95040 -0.00074 0.00479 0.00950 0.01432 -0.93609 D12 1.08391 0.00016 0.00422 0.01545 0.01968 1.10359 D13 -3.08948 -0.00019 0.00392 0.00726 0.01120 -3.07828 D14 1.18093 -0.00042 0.00565 0.01998 0.02561 1.20654 D15 -3.06794 0.00049 0.00508 0.02594 0.03098 -3.03696 D16 -0.95814 0.00014 0.00478 0.01774 0.02250 -0.93565 D17 -3.08914 -0.00050 0.00457 0.00970 0.01429 -3.07485 D18 -1.05483 0.00040 0.00401 0.01565 0.01966 -1.03518 D19 1.05496 0.00005 0.00370 0.00745 0.01118 1.06614 D20 -1.80867 0.00193 0.01954 0.20872 0.22824 -1.58043 D21 1.36213 -0.00026 0.02402 0.19659 0.22059 1.58272 D22 2.35828 0.00165 0.02011 0.21205 0.23219 2.59048 D23 -0.75410 -0.00055 0.02459 0.19992 0.22455 -0.52955 D24 0.29443 0.00195 0.01850 0.19987 0.21837 0.51280 D25 -2.81795 -0.00025 0.02299 0.18775 0.21072 -2.60723 D26 0.07822 -0.00365 0.00869 -0.04154 -0.03282 0.04540 D27 3.11495 0.00027 -0.00871 0.06236 0.05363 -3.11460 D28 3.04279 0.00361 -0.01640 0.09782 0.08145 3.12424 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.590701 0.001800 NO RMS Displacement 0.155638 0.001200 NO Predicted change in Energy=-1.621906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045858 -0.740493 -0.022182 2 1 0 2.870978 -0.693051 0.666605 3 6 0 0.685096 -0.546115 0.610191 4 6 0 -0.489734 -0.342799 -0.388362 5 1 0 0.716778 0.311144 1.274907 6 1 0 0.459945 -1.406714 1.237740 7 1 0 -0.236361 0.471854 -1.058757 8 1 0 -0.597098 -1.239564 -0.986780 9 6 0 -1.771247 -0.073053 0.345269 10 1 0 -2.360175 -0.938384 0.590411 11 6 0 -2.198152 1.116702 0.665317 12 6 0 2.293681 -0.988169 -1.289507 13 1 0 -1.667441 2.008970 0.383090 14 1 0 -3.109951 1.266257 1.212573 15 1 0 3.296277 -1.137252 -1.643699 16 1 0 1.521723 -1.057793 -2.030528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.513060 2.191541 0.000000 4 C 2.592580 3.539776 1.555207 0.000000 5 H 2.134206 2.453368 1.085239 2.156333 0.000000 6 H 2.132223 2.578486 1.088642 2.162871 1.737349 7 H 2.784384 3.740244 2.161187 1.085028 2.525923 8 H 2.857401 3.880710 2.162224 1.083430 3.040755 9 C 3.892401 4.694455 2.515471 1.501084 2.683673 10 H 4.452814 5.237456 3.070495 2.193460 3.390795 11 C 4.683316 5.382498 3.328831 2.481748 3.085018 12 C 1.314866 2.060762 2.528203 2.995991 3.278881 13 H 4.638144 5.289475 3.480584 2.740976 3.059812 14 H 5.668689 6.317316 4.248522 3.466640 3.944614 15 H 2.085733 2.390753 3.499676 4.067051 4.155711 16 H 2.099726 3.037771 2.816940 2.693303 3.667127 6 7 8 9 10 6 H 0.000000 7 H 3.047582 0.000000 8 H 2.468555 1.750505 0.000000 9 C 2.748340 2.150369 2.124553 0.000000 10 H 2.931116 3.036299 2.384676 1.075048 0.000000 11 C 3.709552 2.690145 3.293142 1.303915 2.062823 12 C 3.150357 2.930192 2.917439 4.475888 5.019457 13 H 4.113769 2.547477 3.684448 2.084952 3.034758 14 H 4.459772 3.748004 4.175012 2.082810 2.410330 15 H 4.052170 3.925673 3.949732 5.546919 6.084919 16 H 3.454083 2.524880 2.368935 4.178250 4.685372 11 12 13 14 15 11 C 0.000000 12 C 5.331827 0.000000 13 H 1.075848 5.241270 0.000000 14 H 1.073887 6.367267 1.822224 0.000000 15 H 6.371861 1.073721 6.216517 7.414506 0.000000 16 H 5.082664 1.072324 5.039976 6.113208 1.817964 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 -1.931372 -0.554759 -0.088895 2 1 0 -2.483740 -1.469375 -0.214862 3 6 0 -0.466652 -0.743398 0.240290 4 6 0 0.403916 0.542938 0.162038 5 1 0 -0.039863 -1.482462 -0.430067 6 1 0 -0.379558 -1.158902 1.242744 7 1 0 0.264899 0.995394 -0.814304 8 1 0 0.050277 1.248294 0.904488 9 6 0 1.848011 0.224870 0.420256 10 1 0 2.163256 0.284740 1.446299 11 6 0 2.709429 -0.085101 -0.508222 12 6 0 -2.570300 0.589478 -0.195508 13 1 0 2.446106 -0.094932 -1.551301 14 1 0 3.729658 -0.330077 -0.279412 15 1 0 -3.622068 0.624025 -0.408736 16 1 0 -2.087165 1.539130 -0.074600 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2668509 1.5726287 1.5017800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2349814653 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= 8.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991892 -0.127015 0.000787 0.004039 Ang= -14.60 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=4722847. 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) = -231.688929283 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0015 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 -0.001562272 -0.002346218 0.001599708 2 1 0.000210872 0.000242899 0.000801391 3 6 -0.004402165 0.000270319 -0.000179249 4 6 0.011338496 -0.002812217 -0.001732177 5 1 0.000714523 0.000665881 -0.000823065 6 1 0.001122078 0.000225188 0.000033970 7 1 -0.001926440 0.000790247 0.001459996 8 1 0.000168729 -0.000121651 -0.001313766 9 6 -0.000330699 -0.012647455 -0.006348451 10 1 0.001023127 -0.000660163 0.004159903 11 6 -0.007448634 0.016291773 0.004089349 12 6 0.000828462 0.000115171 -0.002599279 13 1 0.000939819 -0.000612109 0.001379805 14 1 -0.000203571 -0.000001036 -0.000613874 15 1 -0.000020636 0.000472282 0.000231111 16 1 -0.000451688 0.000127088 -0.000145373 ------------------------------------------------------------------- Cartesian Forces: Max 0.016291773 RMS 0.003952115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017695319 RMS 0.002494839 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.56D-03 DEPred=-1.62D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 2.7004D+00 2.1662D+00 Trust test= 9.60D-01 RLast= 7.22D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00242 0.00657 0.00820 0.01483 Eigenvalues --- 0.02106 0.02138 0.02925 0.03770 0.04340 Eigenvalues --- 0.05401 0.05523 0.08486 0.09140 0.09804 Eigenvalues --- 0.11715 0.12872 0.13191 0.15711 0.15995 Eigenvalues --- 0.16011 0.16070 0.16358 0.20868 0.21309 Eigenvalues --- 0.22316 0.23972 0.27797 0.30480 0.32478 Eigenvalues --- 0.35173 0.35258 0.35577 0.35699 0.36356 Eigenvalues --- 0.36493 0.37228 0.37251 0.37459 0.37614 Eigenvalues --- 0.46843 0.91081 RFO step: Lambda=-1.75288137D-03 EMin= 7.72131091D-04 Quartic linear search produced a step of 0.38494. Iteration 1 RMS(Cart)= 0.12039914 RMS(Int)= 0.01249347 Iteration 2 RMS(Cart)= 0.01455558 RMS(Int)= 0.00023060 Iteration 3 RMS(Cart)= 0.00020970 RMS(Int)= 0.00009518 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00069 -0.00041 0.00153 0.00112 2.03422 R2 2.85927 -0.00067 -0.00097 -0.00387 -0.00485 2.85442 R3 2.48474 0.00236 -0.00281 0.00293 0.00011 2.48485 R4 2.93892 -0.00335 0.00340 -0.00780 -0.00440 2.93451 R5 2.05080 0.00004 0.00092 0.00132 0.00224 2.05305 R6 2.05724 -0.00039 0.00071 -0.00046 0.00025 2.05749 R7 2.05041 -0.00076 -0.00006 -0.00241 -0.00248 2.04793 R8 2.04739 0.00081 0.00027 0.00282 0.00308 2.05047 R9 2.83664 0.00687 -0.00616 0.01643 0.01026 2.84690 R10 2.03155 0.00092 0.00036 0.00160 0.00196 2.03350 R11 2.46404 0.01770 -0.00782 0.01324 0.00542 2.46946 R12 2.03306 -0.00041 0.00048 -0.00102 -0.00054 2.03252 R13 2.02935 -0.00014 -0.00020 -0.00093 -0.00113 2.02823 R14 2.02904 -0.00016 0.00003 -0.00043 -0.00040 2.02864 R15 2.02640 0.00042 -0.00085 0.00068 -0.00016 2.02623 A1 2.00039 -0.00059 -0.00251 -0.00564 -0.00824 1.99215 A2 2.07239 0.00046 -0.00161 0.00371 0.00201 2.07440 A3 2.20998 0.00015 0.00402 0.00269 0.00663 2.21660 A4 2.01288 -0.00123 0.00614 -0.00379 0.00235 2.01524 A5 1.90839 0.00010 0.00219 -0.00051 0.00168 1.91007 A6 1.90220 -0.00047 -0.00254 -0.00943 -0.01195 1.89024 A7 1.88815 0.00054 -0.00359 0.00269 -0.00093 1.88722 A8 1.89361 0.00107 -0.00124 0.00639 0.00514 1.89875 A9 1.85190 0.00010 -0.00154 0.00558 0.00402 1.85592 A10 1.89490 0.00148 -0.00089 0.01010 0.00917 1.90407 A11 1.89789 -0.00039 -0.00090 0.00048 -0.00045 1.89744 A12 1.93329 0.00006 -0.00413 -0.00123 -0.00538 1.92792 A13 1.87898 0.00008 0.00256 0.00491 0.00745 1.88643 A14 1.94594 -0.00173 0.00357 -0.01718 -0.01360 1.93234 A15 1.91143 0.00053 -0.00008 0.00347 0.00338 1.91481 A16 2.02026 0.00028 -0.00410 0.00098 -0.00312 2.01715 A17 2.16934 0.00088 -0.00354 0.00078 -0.00276 2.16657 A18 2.13041 -0.00049 -0.00001 -0.00566 -0.00611 2.12430 A19 2.12956 0.00023 0.00063 -0.00067 -0.00047 2.12909 A20 2.02308 0.00027 0.00101 0.00614 0.00672 2.02980 A21 2.11776 -0.00021 -0.00014 -0.00149 -0.00164 2.11612 A22 2.14433 -0.00013 0.00012 -0.00134 -0.00123 2.14310 A23 2.02110 0.00034 0.00003 0.00285 0.00287 2.02396 A24 4.18960 0.00117 -0.00764 0.00176 -0.00588 4.18372 A25 3.12003 0.00217 0.00294 0.06847 0.07141 3.19144 D1 2.94849 -0.00003 0.07397 0.06931 0.14332 3.09181 D2 0.81667 0.00005 0.07268 0.06885 0.14154 0.95821 D3 -1.20052 0.00014 0.07472 0.06769 0.14243 -1.05809 D4 -0.22547 0.00061 0.06948 0.09774 0.16721 -0.05826 D5 -2.35730 0.00069 0.06819 0.09729 0.16544 -2.19186 D6 1.90870 0.00078 0.07022 0.09613 0.16633 2.07503 D7 -0.00524 -0.00004 -0.00080 0.00808 0.00731 0.00207 D8 3.13280 0.00042 -0.00386 0.01792 0.01410 -3.13628 D9 -3.11327 -0.00069 0.00386 -0.02125 -0.01742 -3.13069 D10 0.02478 -0.00023 0.00081 -0.01141 -0.01064 0.01414 D11 -0.93609 -0.00098 0.00551 -0.07041 -0.06491 -1.00100 D12 1.10359 -0.00029 0.00758 -0.05874 -0.05116 1.05243 D13 -3.07828 0.00016 0.00431 -0.05491 -0.05058 -3.12886 D14 1.20654 -0.00129 0.00986 -0.07162 -0.06180 1.14475 D15 -3.03696 -0.00059 0.01192 -0.05995 -0.04804 -3.08500 D16 -0.93565 -0.00015 0.00866 -0.05612 -0.04746 -0.98311 D17 -3.07485 -0.00034 0.00550 -0.06038 -0.05489 -3.12974 D18 -1.03518 0.00035 0.00757 -0.04871 -0.04113 -1.07631 D19 1.06614 0.00079 0.00430 -0.04488 -0.04055 1.02559 D20 -1.58043 0.00211 0.08786 0.16090 0.24878 -1.33165 D21 1.58272 -0.00007 0.08491 0.09243 0.17737 1.76009 D22 2.59048 0.00136 0.08938 0.16058 0.24994 2.84042 D23 -0.52955 -0.00081 0.08644 0.09211 0.17853 -0.35102 D24 0.51280 0.00200 0.08406 0.16295 0.24701 0.75981 D25 -2.60723 -0.00017 0.08111 0.09448 0.17560 -2.43163 D26 0.04540 -0.00233 -0.01263 0.03104 0.01843 0.06383 D27 -3.11460 -0.00167 0.02064 0.01790 0.03852 -3.07608 D28 3.12424 0.00062 0.03135 -0.01244 0.01894 -3.14000 Item Value Threshold Converged? Maximum Force 0.017695 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.474681 0.001800 NO RMS Displacement 0.127160 0.001200 NO Predicted change in Energy=-1.372713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042158 -0.829614 -0.019144 2 1 0 2.850353 -0.944241 0.682607 3 6 0 0.699438 -0.569653 0.622040 4 6 0 -0.476216 -0.330686 -0.363941 5 1 0 0.772569 0.294306 1.276675 6 1 0 0.455292 -1.417488 1.260006 7 1 0 -0.233112 0.505041 -1.009622 8 1 0 -0.594684 -1.212661 -0.984782 9 6 0 -1.752198 -0.066406 0.392113 10 1 0 -2.222350 -0.931358 0.826592 11 6 0 -2.259574 1.122908 0.581283 12 6 0 2.298516 -0.933040 -1.304685 13 1 0 -1.815507 2.002256 0.149561 14 1 0 -3.139675 1.277604 1.175794 15 1 0 3.292083 -1.130070 -1.660251 16 1 0 1.543084 -0.825357 -2.057957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076464 0.000000 3 C 1.510494 2.184129 0.000000 4 C 2.590371 3.540872 1.552877 0.000000 5 H 2.134058 2.490804 1.086426 2.154461 0.000000 6 H 2.121312 2.508718 1.088776 2.164729 1.741030 7 H 2.817659 3.804184 2.164934 1.083718 2.506583 8 H 2.834099 3.836732 2.161039 1.085061 3.042124 9 C 3.892140 4.694513 2.513293 1.506516 2.699446 10 H 4.348752 5.074762 2.951189 2.197079 3.267165 11 C 4.762117 5.513141 3.409132 2.487318 3.219324 12 C 1.314926 2.062518 2.530093 2.991148 3.240110 13 H 4.788478 5.544026 3.628071 2.738613 3.299335 14 H 5.720109 6.407829 4.296254 3.471512 4.035183 15 H 2.084662 2.391368 3.499246 4.064420 4.123389 16 H 2.099011 3.038713 2.821260 2.681784 3.600988 6 7 8 9 10 6 H 0.000000 7 H 3.053069 0.000000 8 H 2.486660 1.755520 0.000000 9 C 2.729775 2.144536 2.132974 0.000000 10 H 2.755710 3.064636 2.451429 1.076084 0.000000 11 C 3.779521 2.649394 3.267920 1.306784 2.069196 12 C 3.195278 2.926479 2.924232 4.476434 4.998057 13 H 4.252560 2.467657 3.621164 2.083795 3.038089 14 H 4.493819 3.717662 4.164912 2.084614 2.417218 15 H 4.081408 3.940039 3.945888 5.548724 6.052507 16 H 3.541580 2.454351 2.423171 4.175851 4.744508 11 12 13 14 15 11 C 0.000000 12 C 5.344154 0.000000 13 H 1.075561 5.258895 0.000000 14 H 1.073291 6.372884 1.825294 0.000000 15 H 6.396974 1.073510 6.258942 7.430179 0.000000 16 H 5.022104 1.072237 4.914128 6.066946 1.819345 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 -1.960914 -0.504977 -0.163803 2 1 0 -2.555744 -1.374805 -0.383692 3 6 0 -0.492046 -0.795300 0.035525 4 6 0 0.405990 0.446549 0.286066 5 1 0 -0.106396 -1.321672 -0.833110 6 1 0 -0.389607 -1.477805 0.877620 7 1 0 0.298531 1.135027 -0.543931 8 1 0 0.064132 0.947614 1.185746 9 6 0 1.844722 0.031369 0.451191 10 1 0 2.095369 -0.407828 1.401053 11 6 0 2.747940 0.126763 -0.488374 12 6 0 -2.553716 0.666199 -0.086579 13 1 0 2.526470 0.571005 -1.442540 14 1 0 3.749646 -0.234023 -0.352830 15 1 0 -3.612070 0.765549 -0.236374 16 1 0 -2.022188 1.573321 0.123899 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3328980 1.5588764 1.4856790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9206426081 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= 8.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990341 -0.138601 0.001695 0.003378 Ang= -15.94 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=4722722. 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) = -231.690336510 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000198487 -0.000056653 0.001448194 2 1 0.000335583 -0.000268469 0.000193583 3 6 -0.004886494 -0.000141081 -0.000209076 4 6 0.005417241 -0.003306884 -0.000574065 5 1 0.001012833 -0.000092801 -0.000509294 6 1 -0.000059396 0.000679736 -0.000002234 7 1 -0.000958857 0.000567691 0.000395307 8 1 0.000201741 0.000466280 -0.000958359 9 6 0.005732238 -0.009915771 -0.000326105 10 1 -0.000140207 0.000162657 0.001000522 11 6 -0.005975721 0.011562399 0.001734231 12 6 0.000413690 0.000346334 -0.001866365 13 1 -0.000043556 -0.000117235 0.000865823 14 1 -0.000860388 0.000185376 -0.000970642 15 1 -0.000016457 0.000188305 0.000056914 16 1 -0.000370738 -0.000259884 -0.000278434 ------------------------------------------------------------------- Cartesian Forces: Max 0.011562399 RMS 0.002823146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013492040 RMS 0.001830209 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.41D-03 DEPred=-1.37D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 3.6431D+00 2.0269D+00 Trust test= 1.03D+00 RLast= 6.76D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00235 0.00648 0.01004 0.01595 Eigenvalues --- 0.02104 0.02129 0.02957 0.03800 0.04339 Eigenvalues --- 0.05316 0.05515 0.07338 0.09038 0.09830 Eigenvalues --- 0.11869 0.12735 0.13307 0.15633 0.15995 Eigenvalues --- 0.16009 0.16097 0.16375 0.20950 0.21237 Eigenvalues --- 0.22294 0.24059 0.26735 0.29900 0.32465 Eigenvalues --- 0.35175 0.35250 0.35588 0.35701 0.36341 Eigenvalues --- 0.36492 0.37228 0.37239 0.37434 0.37592 Eigenvalues --- 0.46824 0.66273 RFO step: Lambda=-9.18865825D-04 EMin= 1.05270756D-03 Quartic linear search produced a step of 0.42959. Iteration 1 RMS(Cart)= 0.08978843 RMS(Int)= 0.00362997 Iteration 2 RMS(Cart)= 0.00580061 RMS(Int)= 0.00004969 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00004763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03422 0.00041 0.00048 0.00106 0.00154 2.03576 R2 2.85442 0.00070 -0.00208 0.00310 0.00102 2.85544 R3 2.48485 0.00202 0.00005 0.00356 0.00361 2.48846 R4 2.93451 -0.00335 -0.00189 -0.01409 -0.01598 2.91853 R5 2.05305 -0.00031 0.00096 -0.00125 -0.00028 2.05276 R6 2.05749 -0.00052 0.00011 -0.00156 -0.00145 2.05604 R7 2.04793 -0.00001 -0.00106 -0.00030 -0.00136 2.04657 R8 2.05047 0.00015 0.00132 0.00024 0.00157 2.05204 R9 2.84690 0.00258 0.00441 -0.00040 0.00401 2.85091 R10 2.03350 0.00033 0.00084 0.00147 0.00231 2.03582 R11 2.46946 0.01349 0.00233 0.02060 0.02293 2.49240 R12 2.03252 -0.00046 -0.00023 -0.00181 -0.00204 2.03047 R13 2.02823 0.00019 -0.00048 -0.00020 -0.00068 2.02754 R14 2.02864 -0.00007 -0.00017 -0.00025 -0.00042 2.02822 R15 2.02623 0.00043 -0.00007 0.00079 0.00072 2.02696 A1 1.99215 0.00049 -0.00354 0.00321 -0.00041 1.99174 A2 2.07440 0.00028 0.00087 0.00012 0.00090 2.07530 A3 2.21660 -0.00077 0.00285 -0.00326 -0.00050 2.21611 A4 2.01524 -0.00154 0.00101 -0.00519 -0.00419 2.01105 A5 1.91007 -0.00029 0.00072 -0.00911 -0.00839 1.90168 A6 1.89024 0.00073 -0.00514 0.00700 0.00187 1.89212 A7 1.88722 0.00106 -0.00040 0.00389 0.00345 1.89067 A8 1.89875 0.00031 0.00221 0.00256 0.00476 1.90351 A9 1.85592 -0.00018 0.00173 0.00137 0.00308 1.85900 A10 1.90407 0.00089 0.00394 0.00635 0.01016 1.91423 A11 1.89744 0.00000 -0.00019 0.00500 0.00479 1.90223 A12 1.92792 -0.00025 -0.00231 -0.00453 -0.00685 1.92106 A13 1.88643 -0.00022 0.00320 -0.00059 0.00257 1.88900 A14 1.93234 -0.00084 -0.00584 -0.01204 -0.01785 1.91450 A15 1.91481 0.00043 0.00145 0.00620 0.00769 1.92249 A16 2.01715 -0.00038 -0.00134 -0.00361 -0.00495 2.01220 A17 2.16657 0.00189 -0.00119 0.00194 0.00076 2.16733 A18 2.12430 0.00024 -0.00262 0.00262 -0.00015 2.12415 A19 2.12909 0.00019 -0.00020 -0.00227 -0.00262 2.12646 A20 2.02980 -0.00043 0.00289 -0.00038 0.00236 2.03216 A21 2.11612 -0.00005 -0.00070 -0.00049 -0.00125 2.11487 A22 2.14310 0.00001 -0.00053 0.00035 -0.00024 2.14286 A23 2.02396 0.00004 0.00123 0.00020 0.00138 2.02534 A24 4.18372 0.00152 -0.00253 -0.00167 -0.00419 4.17953 A25 3.19144 0.00007 0.03068 -0.08539 -0.05471 3.13673 D1 3.09181 0.00008 0.06157 0.01490 0.07649 -3.11489 D2 0.95821 0.00001 0.06080 0.02065 0.08145 1.03966 D3 -1.05809 -0.00001 0.06119 0.02005 0.08125 -0.97684 D4 -0.05826 0.00019 0.07183 0.02333 0.09516 0.03690 D5 -2.19186 0.00013 0.07107 0.02908 0.10012 -2.09174 D6 2.07503 0.00010 0.07145 0.02848 0.09992 2.17495 D7 0.00207 -0.00010 0.00314 0.00454 0.00770 0.00977 D8 -3.13628 -0.00021 0.00606 -0.01852 -0.01244 3.13446 D9 -3.13069 -0.00021 -0.00748 -0.00426 -0.01176 3.14073 D10 0.01414 -0.00032 -0.00457 -0.02731 -0.03190 -0.01776 D11 -1.00100 -0.00020 -0.02789 -0.03150 -0.05943 -1.06043 D12 1.05243 0.00003 -0.02198 -0.02579 -0.04774 1.00470 D13 -3.12886 0.00041 -0.02173 -0.01777 -0.03947 3.11485 D14 1.14475 -0.00084 -0.02655 -0.04402 -0.07063 1.07412 D15 -3.08500 -0.00060 -0.02064 -0.03831 -0.05893 3.13925 D16 -0.98311 -0.00022 -0.02039 -0.03029 -0.05067 -1.03378 D17 -3.12974 -0.00032 -0.02358 -0.03902 -0.06263 3.09081 D18 -1.07631 -0.00008 -0.01767 -0.03330 -0.05094 -1.12725 D19 1.02559 0.00030 -0.01742 -0.02528 -0.04268 0.98291 D20 -1.33165 0.00055 0.10687 0.02376 0.13069 -1.20096 D21 1.76009 0.00048 0.07619 0.10915 0.18540 1.94550 D22 2.84042 0.00015 0.10737 0.02676 0.13407 2.97449 D23 -0.35102 0.00008 0.07669 0.11215 0.18878 -0.16224 D24 0.75981 0.00067 0.10611 0.03105 0.13718 0.89699 D25 -2.43163 0.00060 0.07544 0.11644 0.19189 -2.23974 D26 0.06383 -0.00148 0.00792 -0.09507 -0.08711 -0.02328 D27 -3.07608 -0.00184 0.01655 -0.07324 -0.05673 -3.13281 D28 -3.14000 -0.00034 0.00814 0.02065 0.02883 -3.11118 Item Value Threshold Converged? Maximum Force 0.013492 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.317077 0.001800 NO RMS Displacement 0.089911 0.001200 NO Predicted change in Energy=-7.189184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042264 -0.894034 -0.025809 2 1 0 2.840182 -1.112031 0.664359 3 6 0 0.719710 -0.585829 0.636823 4 6 0 -0.451467 -0.305661 -0.330176 5 1 0 0.842148 0.277765 1.284285 6 1 0 0.455744 -1.421149 1.282059 7 1 0 -0.220133 0.556873 -0.942874 8 1 0 -0.581873 -1.162221 -0.984743 9 6 0 -1.717210 -0.050301 0.450001 10 1 0 -2.120187 -0.905736 0.966170 11 6 0 -2.322875 1.119395 0.517297 12 6 0 2.296575 -0.908000 -1.317778 13 1 0 -1.928769 1.988584 0.023640 14 1 0 -3.218571 1.260796 1.090803 15 1 0 3.276619 -1.140248 -1.688609 16 1 0 1.548022 -0.706661 -2.059158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077278 0.000000 3 C 1.511033 2.184959 0.000000 4 C 2.580216 3.531895 1.544421 0.000000 5 H 2.128318 2.511570 1.086275 2.149491 0.000000 6 H 2.122595 2.482468 1.088010 2.160242 1.742303 7 H 2.839819 3.838484 2.164374 1.082996 2.483260 8 H 2.806701 3.799015 2.157735 1.085890 3.041362 9 C 3.882257 4.684340 2.502053 1.508638 2.711820 10 H 4.279037 4.973822 2.876773 2.196640 3.205822 11 C 4.837695 5.626548 3.489899 2.500232 3.363626 12 C 1.316834 2.065430 2.531948 2.981594 3.208134 13 H 4.907243 5.724266 3.744067 2.751576 3.492006 14 H 5.793660 6.520786 4.373349 3.482791 4.182490 15 H 2.085464 2.393268 3.500400 4.054689 4.095792 16 H 2.100926 3.041635 2.822944 2.673600 3.556117 6 7 8 9 10 6 H 0.000000 7 H 3.052819 0.000000 8 H 2.506408 1.757240 0.000000 9 C 2.700606 2.133073 2.140992 0.000000 10 H 2.645913 3.064944 2.497651 1.077307 0.000000 11 C 3.841868 2.621079 3.239287 1.318919 2.084160 12 C 3.226628 2.936021 2.908780 4.468910 4.972344 13 H 4.346930 2.429689 3.571910 2.093703 3.049933 14 H 4.553021 3.690797 4.138971 2.093726 2.432251 15 H 4.106228 3.957728 3.922228 5.540755 6.019001 16 H 3.587100 2.443149 2.428653 4.169943 4.758991 11 12 13 14 15 11 C 0.000000 12 C 5.368160 0.000000 13 H 1.074480 5.295576 0.000000 14 H 1.072928 6.397013 1.825404 0.000000 15 H 6.428557 1.073286 6.310108 7.461745 0.000000 16 H 4.995642 1.072620 4.867286 6.042644 1.820262 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 -1.985669 -0.470859 -0.177539 2 1 0 -2.614052 -1.312990 -0.415188 3 6 0 -0.516520 -0.807512 -0.070371 4 6 0 0.403785 0.374301 0.305915 5 1 0 -0.177933 -1.215717 -1.018380 6 1 0 -0.398214 -1.598791 0.666953 7 1 0 0.332309 1.147037 -0.449498 8 1 0 0.073053 0.792396 1.251944 9 6 0 1.832517 -0.097208 0.417238 10 1 0 2.038598 -0.748671 1.250134 11 6 0 2.792760 0.244058 -0.420031 12 6 0 -2.540092 0.713573 -0.023306 13 1 0 2.604917 0.879153 -1.266125 14 1 0 3.795867 -0.120324 -0.309682 15 1 0 -3.600428 0.847691 -0.121502 16 1 0 -1.974807 1.592102 0.219910 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4676767 1.5498160 1.4646518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5815310213 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997630 -0.068709 0.001313 0.003423 Ang= -7.89 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=4722650. 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) = -231.690775171 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744249 0.000728648 0.000020138 2 1 0.000122384 -0.000001926 -0.000457462 3 6 -0.000239733 -0.000564643 -0.000930060 4 6 0.001888514 0.000007496 0.002668371 5 1 0.000442326 -0.000105411 0.000328441 6 1 -0.000156650 0.000343334 -0.000080725 7 1 0.000570825 -0.000008694 -0.000620876 8 1 -0.000821179 0.000539351 0.000131446 9 6 -0.003530881 0.002141645 -0.004283861 10 1 -0.000782098 0.001476491 0.000608748 11 6 0.002609095 -0.003731979 0.003463587 12 6 -0.000752784 -0.001537055 0.000679948 13 1 -0.000930934 -0.000371384 -0.001382397 14 1 -0.000385413 0.000150590 0.000003054 15 1 0.000124340 0.000341967 -0.000078386 16 1 0.000097939 0.000591570 -0.000069967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004283861 RMS 0.001415420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992855 RMS 0.000899880 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 Update second derivatives using D2CorX and points 11 12 DE= -4.39D-04 DEPred=-7.19D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 3.6431D+00 1.5095D+00 Trust test= 6.10D-01 RLast= 5.03D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00241 0.00634 0.01241 0.01685 Eigenvalues --- 0.02123 0.02230 0.03095 0.03811 0.04457 Eigenvalues --- 0.05304 0.05520 0.07068 0.09217 0.09830 Eigenvalues --- 0.11705 0.12871 0.13245 0.15614 0.15995 Eigenvalues --- 0.16008 0.16078 0.16371 0.20945 0.21070 Eigenvalues --- 0.22851 0.24071 0.25766 0.30016 0.32469 Eigenvalues --- 0.35165 0.35264 0.35588 0.35697 0.36371 Eigenvalues --- 0.36492 0.37228 0.37263 0.37385 0.37576 Eigenvalues --- 0.46807 0.68296 RFO step: Lambda=-3.52548287D-04 EMin= 1.11940500D-03 Quartic linear search produced a step of -0.21806. Iteration 1 RMS(Cart)= 0.04125240 RMS(Int)= 0.00108817 Iteration 2 RMS(Cart)= 0.00120124 RMS(Int)= 0.00007442 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00007442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03576 -0.00020 -0.00034 0.00004 -0.00029 2.03547 R2 2.85544 0.00110 -0.00022 0.00283 0.00261 2.85805 R3 2.48846 -0.00062 -0.00079 0.00032 -0.00046 2.48799 R4 2.91853 0.00072 0.00348 -0.00354 -0.00005 2.91848 R5 2.05276 0.00016 0.00006 0.00077 0.00083 2.05359 R6 2.05604 -0.00027 0.00032 -0.00095 -0.00064 2.05540 R7 2.04657 0.00047 0.00030 0.00109 0.00139 2.04795 R8 2.05204 -0.00041 -0.00034 -0.00047 -0.00082 2.05122 R9 2.85091 0.00165 -0.00087 0.00040 -0.00048 2.85043 R10 2.03582 -0.00059 -0.00050 -0.00078 -0.00128 2.03453 R11 2.49240 -0.00399 -0.00500 0.00140 -0.00360 2.48879 R12 2.03047 -0.00001 0.00045 0.00020 0.00065 2.03112 R13 2.02754 0.00034 0.00015 0.00083 0.00098 2.02852 R14 2.02822 0.00007 0.00009 0.00005 0.00014 2.02836 R15 2.02696 0.00009 -0.00016 0.00064 0.00049 2.02744 A1 1.99174 0.00082 0.00009 0.00368 0.00376 1.99550 A2 2.07530 -0.00005 -0.00020 -0.00018 -0.00039 2.07491 A3 2.21611 -0.00077 0.00011 -0.00343 -0.00333 2.21277 A4 2.01105 0.00002 0.00091 -0.00171 -0.00079 2.01025 A5 1.90168 -0.00036 0.00183 -0.00444 -0.00260 1.89908 A6 1.89212 0.00021 -0.00041 0.00375 0.00334 1.89546 A7 1.89067 0.00044 -0.00075 0.00407 0.00332 1.89400 A8 1.90351 -0.00021 -0.00104 -0.00016 -0.00119 1.90232 A9 1.85900 -0.00012 -0.00067 -0.00158 -0.00225 1.85676 A10 1.91423 -0.00101 -0.00221 0.00135 -0.00088 1.91335 A11 1.90223 -0.00023 -0.00104 0.00244 0.00142 1.90365 A12 1.92106 0.00289 0.00149 0.00697 0.00845 1.92951 A13 1.88900 0.00020 -0.00056 -0.00299 -0.00354 1.88545 A14 1.91450 -0.00023 0.00389 0.00016 0.00402 1.91852 A15 1.92249 -0.00167 -0.00168 -0.00806 -0.00974 1.91275 A16 2.01220 0.00073 0.00108 0.00607 0.00715 2.01935 A17 2.16733 0.00186 -0.00017 0.01094 0.01078 2.17811 A18 2.12415 -0.00004 0.00003 0.00180 0.00148 2.12563 A19 2.12646 0.00017 0.00057 0.00052 0.00074 2.12721 A20 2.03216 -0.00010 -0.00052 -0.00112 -0.00198 2.03018 A21 2.11487 0.00008 0.00027 0.00027 0.00049 2.11536 A22 2.14286 0.00001 0.00005 0.00032 0.00032 2.14318 A23 2.02534 -0.00007 -0.00030 -0.00035 -0.00070 2.02464 A24 4.17953 0.00259 0.00091 0.01702 0.01793 4.19746 A25 3.13673 0.00012 0.01193 0.02549 0.03742 3.17416 D1 -3.11489 0.00014 -0.01668 0.05053 0.03386 -3.08103 D2 1.03966 -0.00017 -0.01776 0.04982 0.03207 1.07173 D3 -0.97684 0.00005 -0.01772 0.05203 0.03432 -0.94251 D4 0.03690 0.00001 -0.02075 0.04225 0.02149 0.05839 D5 -2.09174 -0.00030 -0.02183 0.04153 0.01970 -2.07204 D6 2.17495 -0.00008 -0.02179 0.04375 0.02195 2.19690 D7 0.00977 -0.00038 -0.00168 -0.01420 -0.01588 -0.00611 D8 3.13446 0.00044 0.00271 0.00321 0.00592 3.14039 D9 3.14073 -0.00024 0.00257 -0.00554 -0.00298 3.13775 D10 -0.01776 0.00058 0.00696 0.01187 0.01882 0.00106 D11 -1.06043 0.00053 0.01296 -0.00998 0.00299 -1.05744 D12 1.00470 0.00004 0.01041 -0.01138 -0.00098 1.00372 D13 3.11485 -0.00037 0.00861 -0.01545 -0.00685 3.10800 D14 1.07412 0.00041 0.01540 -0.01382 0.00160 1.07572 D15 3.13925 -0.00007 0.01285 -0.01522 -0.00237 3.13688 D16 -1.03378 -0.00049 0.01105 -0.01929 -0.00824 -1.04202 D17 3.09081 0.00039 0.01366 -0.01357 0.00009 3.09090 D18 -1.12725 -0.00009 0.01111 -0.01497 -0.00387 -1.13112 D19 0.98291 -0.00050 0.00931 -0.01904 -0.00974 0.97317 D20 -1.20096 0.00019 -0.02850 0.10983 0.08134 -1.11962 D21 1.94550 0.00007 -0.04043 0.08433 0.04392 1.98941 D22 2.97449 -0.00024 -0.02923 0.10364 0.07441 3.04889 D23 -0.16224 -0.00036 -0.04116 0.07815 0.03698 -0.12526 D24 0.89699 0.00068 -0.02991 0.11216 0.08223 0.97923 D25 -2.23974 0.00056 -0.04184 0.08667 0.04481 -2.19493 D26 -0.02328 0.00190 0.01900 0.04858 0.06759 0.04431 D27 -3.13281 0.00075 0.01237 0.00241 0.01477 -3.11805 D28 -3.11118 -0.00110 -0.00629 -0.04382 -0.05009 3.12192 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.156611 0.001800 NO RMS Displacement 0.041246 0.001200 NO Predicted change in Energy=-2.281023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046331 -0.915747 -0.027179 2 1 0 2.837833 -1.181130 0.653475 3 6 0 0.728806 -0.596334 0.643268 4 6 0 -0.441626 -0.294924 -0.318186 5 1 0 0.867238 0.260150 1.297655 6 1 0 0.454379 -1.431057 1.284328 7 1 0 -0.199360 0.568080 -0.927286 8 1 0 -0.584715 -1.143522 -0.979720 9 6 0 -1.710247 -0.037699 0.456193 10 1 0 -2.086353 -0.870159 1.026000 11 6 0 -2.341778 1.117115 0.501955 12 6 0 2.297482 -0.900025 -1.319496 13 1 0 -2.004549 1.969517 -0.059235 14 1 0 -3.231673 1.253857 1.086490 15 1 0 3.272155 -1.140282 -1.699490 16 1 0 1.556254 -0.646298 -2.052482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077123 0.000000 3 C 1.512414 2.188627 0.000000 4 C 2.580704 3.533318 1.544394 0.000000 5 H 2.127951 2.524975 1.086715 2.152248 0.000000 6 H 2.126006 2.478163 1.087672 2.159091 1.740922 7 H 2.838144 3.844877 2.164253 1.083730 2.486527 8 H 2.807422 3.792436 2.158435 1.085459 3.043830 9 C 3.887993 4.693760 2.509192 1.508385 2.727673 10 H 4.265013 4.948038 2.854222 2.200650 3.174129 11 C 4.864978 5.668621 3.519143 2.505407 3.415453 12 C 1.316590 2.064852 2.530892 2.978504 3.200169 13 H 4.973470 5.820927 3.814227 2.763598 3.606972 14 H 5.814186 6.554050 4.393751 3.486574 4.222928 15 H 2.085590 2.393062 3.500431 4.051518 4.089953 16 H 2.101103 3.041495 2.820326 2.668853 3.538335 6 7 8 9 10 6 H 0.000000 7 H 3.052074 0.000000 8 H 2.507650 1.755229 0.000000 9 C 2.704229 2.136296 2.133427 0.000000 10 H 2.614701 3.073207 2.520429 1.076627 0.000000 11 C 3.863132 2.633273 3.223835 1.317013 2.071021 12 C 3.234026 2.922906 2.912353 4.467501 4.971947 13 H 4.406290 2.444636 3.543195 2.093131 3.041083 14 H 4.564525 3.704120 4.125898 2.092876 2.413889 15 H 4.114314 3.945404 3.923458 5.539583 6.017879 16 H 3.600594 2.413082 2.445772 4.163397 4.774490 11 12 13 14 15 11 C 0.000000 12 C 5.376735 0.000000 13 H 1.074824 5.322594 0.000000 14 H 1.073449 6.403088 1.825017 0.000000 15 H 6.438824 1.073362 6.340733 7.469496 0.000000 16 H 4.982914 1.072877 4.847148 6.032246 1.820148 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 -1.997466 -0.461980 -0.176225 2 1 0 -2.641224 -1.297221 -0.395635 3 6 0 -0.528534 -0.812316 -0.093156 4 6 0 0.403636 0.353579 0.302948 5 1 0 -0.205934 -1.200467 -1.055558 6 1 0 -0.405033 -1.622832 0.621576 7 1 0 0.326704 1.146791 -0.431468 8 1 0 0.086195 0.751465 1.261665 9 6 0 1.832375 -0.120248 0.399991 10 1 0 2.031762 -0.848076 1.167870 11 6 0 2.807800 0.265277 -0.396527 12 6 0 -2.534852 0.728076 -0.007730 13 1 0 2.652594 0.996397 -1.168939 14 1 0 3.805308 -0.118949 -0.298340 15 1 0 -3.594659 0.876439 -0.090822 16 1 0 -1.953472 1.602128 0.213844 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5142475 1.5455832 1.4546093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4342432603 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.016171 0.000158 0.001515 Ang= -1.86 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=4722622. 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) = -231.690912832 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000220963 -0.000965814 -0.000179753 2 1 -0.000006752 0.000486632 -0.000133766 3 6 -0.000333258 0.000218394 -0.000059799 4 6 0.000210902 -0.000169064 0.000079218 5 1 0.000017713 -0.000032650 0.000104179 6 1 0.000213376 -0.000077731 -0.000249128 7 1 -0.000188105 0.000003183 -0.000092079 8 1 0.000289899 -0.000222601 -0.000228899 9 6 -0.000878914 0.002274065 0.001582360 10 1 0.000181673 -0.000494400 -0.000120068 11 6 -0.000305601 -0.001228126 -0.001716614 12 6 -0.000065259 0.000402411 0.000139038 13 1 0.000456417 0.000173165 0.000794273 14 1 0.000110320 -0.000059297 0.000025954 15 1 -0.000013362 -0.000129553 -0.000030392 16 1 0.000089988 -0.000178614 0.000085474 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274065 RMS 0.000582565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133396 RMS 0.000295571 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 12 13 DE= -1.38D-04 DEPred=-2.28D-04 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.6431D+00 5.9454D-01 Trust test= 6.04D-01 RLast= 1.98D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00240 0.00611 0.01399 0.01741 Eigenvalues --- 0.02122 0.02323 0.03326 0.03826 0.04408 Eigenvalues --- 0.05322 0.05446 0.07107 0.09433 0.09817 Eigenvalues --- 0.12132 0.13108 0.13278 0.15617 0.15996 Eigenvalues --- 0.16008 0.16065 0.16398 0.20123 0.20957 Eigenvalues --- 0.21758 0.24043 0.25760 0.29427 0.32465 Eigenvalues --- 0.35165 0.35311 0.35566 0.35699 0.36346 Eigenvalues --- 0.36531 0.37228 0.37249 0.37389 0.37589 Eigenvalues --- 0.46807 0.65328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.97112112D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72856 0.27144 Iteration 1 RMS(Cart)= 0.04104275 RMS(Int)= 0.00094268 Iteration 2 RMS(Cart)= 0.00120013 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03547 -0.00021 0.00008 -0.00057 -0.00049 2.03497 R2 2.85805 0.00033 -0.00071 0.00338 0.00267 2.86072 R3 2.48799 -0.00019 0.00013 -0.00086 -0.00073 2.48726 R4 2.91848 -0.00005 0.00001 -0.00090 -0.00088 2.91760 R5 2.05359 0.00004 -0.00023 0.00020 -0.00003 2.05357 R6 2.05540 -0.00014 0.00017 -0.00097 -0.00079 2.05461 R7 2.04795 0.00001 -0.00038 0.00034 -0.00004 2.04792 R8 2.05122 0.00028 0.00022 -0.00012 0.00011 2.05133 R9 2.85043 0.00077 0.00013 0.00783 0.00796 2.85840 R10 2.03453 0.00026 0.00035 0.00012 0.00047 2.03500 R11 2.48879 -0.00113 0.00098 -0.00199 -0.00101 2.48779 R12 2.03112 -0.00013 -0.00018 -0.00001 -0.00019 2.03093 R13 2.02852 -0.00008 -0.00027 0.00005 -0.00021 2.02831 R14 2.02836 0.00003 -0.00004 0.00005 0.00001 2.02837 R15 2.02744 -0.00016 -0.00013 -0.00016 -0.00029 2.02716 A1 1.99550 0.00003 -0.00102 0.00210 0.00107 1.99657 A2 2.07491 -0.00005 0.00010 -0.00107 -0.00097 2.07394 A3 2.21277 0.00002 0.00090 -0.00102 -0.00013 2.21264 A4 2.01025 -0.00001 0.00022 -0.00161 -0.00140 2.00886 A5 1.89908 0.00009 0.00071 -0.00085 -0.00015 1.89893 A6 1.89546 -0.00025 -0.00091 -0.00151 -0.00242 1.89304 A7 1.89400 -0.00005 -0.00090 0.00257 0.00167 1.89566 A8 1.90232 0.00020 0.00032 0.00104 0.00136 1.90368 A9 1.85676 0.00003 0.00061 0.00053 0.00113 1.85789 A10 1.91335 -0.00004 0.00024 0.00109 0.00135 1.91469 A11 1.90365 -0.00044 -0.00038 0.00007 -0.00032 1.90333 A12 1.92951 0.00080 -0.00229 0.01051 0.00822 1.93773 A13 1.88545 0.00005 0.00096 -0.00301 -0.00206 1.88340 A14 1.91852 -0.00040 -0.00109 -0.00273 -0.00383 1.91469 A15 1.91275 0.00001 0.00264 -0.00625 -0.00362 1.90914 A16 2.01935 -0.00045 -0.00194 -0.00007 -0.00201 2.01734 A17 2.17811 -0.00003 -0.00293 0.00269 -0.00023 2.17788 A18 2.12563 0.00010 -0.00040 0.00075 0.00040 2.12603 A19 2.12721 -0.00012 -0.00020 -0.00085 -0.00100 2.12620 A20 2.03018 0.00003 0.00054 0.00018 0.00077 2.03095 A21 2.11536 0.00000 -0.00013 -0.00013 -0.00025 2.11511 A22 2.14318 0.00002 -0.00009 0.00008 0.00001 2.14319 A23 2.02464 -0.00002 0.00019 0.00002 0.00023 2.02487 A24 4.19746 -0.00048 -0.00487 0.00263 -0.00224 4.19522 A25 3.17416 -0.00006 -0.01016 0.00601 -0.00415 3.17000 D1 -3.08103 -0.00025 -0.00919 -0.04963 -0.05883 -3.13985 D2 1.07173 -0.00024 -0.00871 -0.05121 -0.05992 1.01182 D3 -0.94251 -0.00019 -0.00932 -0.05056 -0.05988 -1.00239 D4 0.05839 -0.00009 -0.00583 -0.04114 -0.04697 0.01142 D5 -2.07204 -0.00008 -0.00535 -0.04271 -0.04806 -2.12010 D6 2.19690 -0.00003 -0.00596 -0.04207 -0.04802 2.14888 D7 -0.00611 0.00020 0.00431 0.00217 0.00647 0.00036 D8 3.14039 -0.00004 -0.00161 0.00877 0.00715 -3.13565 D9 3.13775 0.00003 0.00081 -0.00667 -0.00586 3.13189 D10 0.00106 -0.00021 -0.00511 -0.00008 -0.00518 -0.00412 D11 -1.05744 -0.00002 -0.00081 -0.00803 -0.00884 -1.06628 D12 1.00372 -0.00025 0.00027 -0.01099 -0.01073 0.99299 D13 3.10800 -0.00002 0.00186 -0.01213 -0.01028 3.09773 D14 1.07572 0.00004 -0.00043 -0.00829 -0.00872 1.06700 D15 3.13688 -0.00018 0.00064 -0.01125 -0.01061 3.12626 D16 -1.04202 0.00005 0.00224 -0.01239 -0.01016 -1.05218 D17 3.09090 0.00015 -0.00003 -0.00572 -0.00574 3.08517 D18 -1.13112 -0.00007 0.00105 -0.00868 -0.00763 -1.13875 D19 0.97317 0.00016 0.00264 -0.00982 -0.00718 0.96599 D20 -1.11962 0.00002 -0.02208 -0.02732 -0.04941 -1.16903 D21 1.98941 0.00008 -0.01192 -0.03333 -0.04526 1.94416 D22 3.04889 -0.00019 -0.02020 -0.03373 -0.05392 2.99498 D23 -0.12526 -0.00013 -0.01004 -0.03974 -0.04976 -0.17502 D24 0.97923 -0.00002 -0.02232 -0.02462 -0.04695 0.93228 D25 -2.19493 0.00004 -0.01216 -0.03063 -0.04280 -2.23773 D26 0.04431 -0.00104 -0.01835 -0.00350 -0.02185 0.02246 D27 -3.11805 -0.00043 -0.00401 0.00108 -0.00293 -3.12098 D28 3.12192 0.00058 0.01360 0.00433 0.01792 3.13985 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.158296 0.001800 NO RMS Displacement 0.041162 0.001200 NO Predicted change in Energy=-6.034314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050735 -0.899795 -0.025646 2 1 0 2.856461 -1.107068 0.658076 3 6 0 0.729528 -0.583799 0.642358 4 6 0 -0.437900 -0.286316 -0.323211 5 1 0 0.864397 0.272490 1.297719 6 1 0 0.457829 -1.420612 1.281138 7 1 0 -0.200944 0.582324 -0.926325 8 1 0 -0.568818 -1.131357 -0.991873 9 6 0 -1.722799 -0.044054 0.437251 10 1 0 -2.122868 -0.897434 0.958158 11 6 0 -2.338961 1.116362 0.520299 12 6 0 2.292043 -0.931360 -1.319155 13 1 0 -1.967420 1.992151 0.020318 14 1 0 -3.240571 1.238952 1.089616 15 1 0 3.270762 -1.158880 -1.696596 16 1 0 1.538704 -0.730065 -2.055836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076862 0.000000 3 C 1.513827 2.190412 0.000000 4 C 2.580350 3.534031 1.543926 0.000000 5 H 2.129071 2.506121 1.086701 2.153057 0.000000 6 H 2.125155 2.497989 1.087252 2.159373 1.741312 7 H 2.842175 3.835635 2.164806 1.083711 2.485421 8 H 2.801656 3.802033 2.157830 1.085515 3.044195 9 C 3.896938 4.706207 2.519384 1.512600 2.744847 10 H 4.287987 4.992766 2.886911 2.203290 3.226108 11 C 4.861314 5.652878 3.510138 2.508595 3.402647 12 C 1.316203 2.063706 2.531755 2.976672 3.214880 13 H 4.950862 5.769031 3.781002 2.765656 3.550799 14 H 5.815150 6.547048 4.391371 3.489625 4.222335 15 H 2.085106 2.391404 3.501328 4.049905 4.099432 16 H 2.100633 3.040384 2.820711 2.665683 3.564567 6 7 8 9 10 6 H 0.000000 7 H 3.052643 0.000000 8 H 2.510827 1.753947 0.000000 9 C 2.713336 2.137225 2.134548 0.000000 10 H 2.652928 3.071604 2.504478 1.076874 0.000000 11 C 3.851902 2.636102 3.236095 1.316479 2.072147 12 C 3.219508 2.942879 2.886458 4.471155 4.967770 13 H 4.372465 2.450343 3.568882 2.092797 3.041941 14 H 4.559399 3.706010 4.133911 2.091725 2.414681 15 H 4.104631 3.959527 3.903815 5.543626 6.017252 16 H 3.574988 2.454493 2.394724 4.162150 4.745448 11 12 13 14 15 11 C 0.000000 12 C 5.387295 0.000000 13 H 1.074723 5.337052 0.000000 14 H 1.073336 6.412663 1.825272 0.000000 15 H 6.446731 1.073368 6.349437 7.477301 0.000000 16 H 5.008198 1.072725 4.900386 6.050815 1.820154 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 -1.995456 -0.471117 -0.172269 2 1 0 -2.630580 -1.307600 -0.410061 3 6 0 -0.524622 -0.813193 -0.065959 4 6 0 0.400791 0.374149 0.276876 5 1 0 -0.197238 -1.247762 -1.006644 6 1 0 -0.404655 -1.586595 0.688743 7 1 0 0.331883 1.127131 -0.499461 8 1 0 0.070370 0.823564 1.208107 9 6 0 1.836292 -0.080494 0.420390 10 1 0 2.038485 -0.724433 1.259507 11 6 0 2.809106 0.230209 -0.410402 12 6 0 -2.541683 0.716089 -0.015521 13 1 0 2.645534 0.864433 -1.262477 14 1 0 3.809084 -0.134691 -0.272770 15 1 0 -3.600317 0.859064 -0.120261 16 1 0 -1.969135 1.593035 0.216627 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5546571 1.5407264 1.4548266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3342657712 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.022970 0.000125 -0.000660 Ang= 2.63 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=4722622. 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) = -231.690936235 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107251 0.000745437 0.000268485 2 1 -0.000205763 -0.000165776 0.000145201 3 6 -0.000049791 -0.000113364 -0.000109711 4 6 -0.001715837 0.000436115 0.000086594 5 1 -0.000060035 -0.000138159 -0.000054730 6 1 -0.000114946 -0.000192942 0.000184018 7 1 0.000408426 0.000020980 -0.000017236 8 1 0.000052779 -0.000101662 -0.000083831 9 6 0.001477400 0.000284206 0.000828513 10 1 -0.000020635 -0.000182281 -0.000288108 11 6 0.000439538 -0.000497195 -0.000449599 12 6 0.000018340 0.000287757 -0.000322190 13 1 -0.000136585 -0.000059567 -0.000079988 14 1 -0.000022636 0.000050797 -0.000027856 15 1 -0.000046511 -0.000250677 -0.000065521 16 1 0.000083507 -0.000123669 -0.000014040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715837 RMS 0.000413756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548866 RMS 0.000296870 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.34D-05 DEPred=-6.03D-05 R= 3.88D-01 Trust test= 3.88D-01 RLast= 1.82D-01 DXMaxT set to 2.17D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00280 0.00492 0.01376 0.01765 Eigenvalues --- 0.02173 0.02391 0.03341 0.03846 0.04344 Eigenvalues --- 0.05337 0.05393 0.08329 0.09449 0.09797 Eigenvalues --- 0.12152 0.13151 0.13283 0.15624 0.15995 Eigenvalues --- 0.16010 0.16133 0.16518 0.20723 0.21401 Eigenvalues --- 0.22344 0.24043 0.25997 0.31999 0.33132 Eigenvalues --- 0.35216 0.35381 0.35562 0.35704 0.36333 Eigenvalues --- 0.36543 0.37225 0.37242 0.37425 0.37570 Eigenvalues --- 0.47048 0.65956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.36763609D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52379 0.35886 0.11734 Iteration 1 RMS(Cart)= 0.02357475 RMS(Int)= 0.00027224 Iteration 2 RMS(Cart)= 0.00041333 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03497 -0.00003 0.00027 -0.00044 -0.00017 2.03480 R2 2.86072 -0.00033 -0.00158 0.00053 -0.00105 2.85967 R3 2.48726 0.00041 0.00040 0.00035 0.00075 2.48802 R4 2.91760 -0.00035 0.00043 -0.00046 -0.00003 2.91756 R5 2.05357 -0.00015 -0.00008 0.00013 0.00005 2.05361 R6 2.05461 0.00029 0.00045 0.00001 0.00047 2.05507 R7 2.04792 0.00012 -0.00015 0.00053 0.00038 2.04830 R8 2.05133 0.00012 0.00005 0.00046 0.00051 2.05183 R9 2.85840 -0.00155 -0.00374 -0.00082 -0.00456 2.85384 R10 2.03500 0.00001 -0.00007 0.00009 0.00002 2.03502 R11 2.48779 -0.00061 0.00090 -0.00246 -0.00156 2.48622 R12 2.03093 -0.00006 0.00001 -0.00012 -0.00010 2.03083 R13 2.02831 0.00001 -0.00001 0.00016 0.00014 2.02846 R14 2.02837 0.00003 -0.00002 0.00013 0.00011 2.02848 R15 2.02716 -0.00007 0.00008 -0.00019 -0.00011 2.02704 A1 1.99657 -0.00032 -0.00095 0.00027 -0.00067 1.99590 A2 2.07394 0.00012 0.00051 0.00050 0.00101 2.07495 A3 2.21264 0.00019 0.00045 -0.00079 -0.00033 2.21232 A4 2.00886 0.00006 0.00076 -0.00024 0.00052 2.00938 A5 1.89893 -0.00006 0.00037 -0.00033 0.00004 1.89897 A6 1.89304 0.00008 0.00076 -0.00070 0.00006 1.89309 A7 1.89566 -0.00002 -0.00118 0.00094 -0.00025 1.89541 A8 1.90368 -0.00006 -0.00051 0.00055 0.00005 1.90373 A9 1.85789 -0.00001 -0.00028 -0.00022 -0.00050 1.85739 A10 1.91469 0.00005 -0.00054 -0.00069 -0.00122 1.91347 A11 1.90333 0.00018 -0.00001 -0.00127 -0.00129 1.90204 A12 1.93773 -0.00098 -0.00491 0.00297 -0.00193 1.93580 A13 1.88340 -0.00010 0.00140 -0.00167 -0.00027 1.88312 A14 1.91469 0.00050 0.00135 0.00152 0.00289 1.91758 A15 1.90914 0.00037 0.00287 -0.00101 0.00185 1.91099 A16 2.01734 0.00002 0.00012 -0.00091 -0.00079 2.01655 A17 2.17788 -0.00040 -0.00115 0.00087 -0.00028 2.17760 A18 2.12603 0.00002 -0.00037 0.00060 0.00026 2.12629 A19 2.12620 0.00005 0.00039 0.00016 0.00058 2.12679 A20 2.03095 -0.00007 -0.00013 -0.00075 -0.00085 2.03010 A21 2.11511 0.00001 0.00006 0.00022 0.00028 2.11539 A22 2.14319 0.00008 -0.00004 0.00037 0.00033 2.14352 A23 2.02487 -0.00009 -0.00003 -0.00057 -0.00060 2.02427 A24 4.19522 -0.00038 -0.00104 -0.00003 -0.00107 4.19415 A25 3.17000 -0.00034 -0.00241 -0.01135 -0.01377 3.15624 D1 -3.13985 0.00009 0.02404 -0.00638 0.01767 -3.12219 D2 1.01182 0.00011 0.02477 -0.00717 0.01759 1.02941 D3 -1.00239 0.00012 0.02449 -0.00636 0.01813 -0.98426 D4 0.01142 -0.00009 0.01984 -0.00483 0.01502 0.02644 D5 -2.12010 -0.00007 0.02057 -0.00563 0.01495 -2.10515 D6 2.14888 -0.00007 0.02029 -0.00481 0.01548 2.16436 D7 0.00036 0.00013 -0.00122 0.00440 0.00318 0.00355 D8 -3.13565 -0.00018 -0.00410 0.00121 -0.00289 -3.13854 D9 3.13189 0.00032 0.00314 0.00279 0.00593 3.13782 D10 -0.00412 0.00001 0.00026 -0.00040 -0.00014 -0.00426 D11 -1.06628 0.00010 0.00386 0.00550 0.00935 -1.05693 D12 0.99299 0.00012 0.00523 0.00232 0.00755 1.00054 D13 3.09773 0.00008 0.00570 0.00210 0.00780 3.10553 D14 1.06700 0.00006 0.00396 0.00561 0.00957 1.07657 D15 3.12626 0.00007 0.00533 0.00244 0.00778 3.13404 D16 -1.05218 0.00003 0.00580 0.00222 0.00803 -1.04415 D17 3.08517 0.00001 0.00272 0.00616 0.00887 3.09404 D18 -1.13875 0.00002 0.00409 0.00298 0.00707 -1.13168 D19 0.96599 -0.00002 0.00456 0.00276 0.00733 0.97332 D20 -1.16903 -0.00009 0.01398 0.01656 0.03054 -1.13849 D21 1.94416 0.00024 0.01640 0.02791 0.04430 1.98846 D22 2.99498 0.00014 0.01694 0.01446 0.03140 3.02638 D23 -0.17502 0.00048 0.01936 0.02581 0.04517 -0.12985 D24 0.93228 -0.00025 0.01271 0.01620 0.02891 0.96119 D25 -2.23773 0.00009 0.01512 0.02755 0.04268 -2.19505 D26 0.02246 0.00017 0.00247 -0.00783 -0.00535 0.01710 D27 -3.12098 0.00006 -0.00034 -0.00696 -0.00730 -3.12827 D28 3.13985 -0.00010 -0.00266 0.00082 -0.00184 3.13801 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.091084 0.001800 NO RMS Displacement 0.023515 0.001200 NO Predicted change in Energy=-2.803431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050137 -0.908702 -0.027244 2 1 0 2.851996 -1.140102 0.653130 3 6 0 0.731740 -0.594313 0.645793 4 6 0 -0.437416 -0.286119 -0.314281 5 1 0 0.870375 0.256524 1.307478 6 1 0 0.459225 -1.435207 1.279264 7 1 0 -0.194514 0.581154 -0.917358 8 1 0 -0.576388 -1.129642 -0.983671 9 6 0 -1.713763 -0.036360 0.453325 10 1 0 -2.100577 -0.880769 0.998329 11 6 0 -2.345584 1.116555 0.503650 12 6 0 2.292167 -0.915585 -1.321389 13 1 0 -1.991178 1.980720 -0.027881 14 1 0 -3.245183 1.245117 1.074972 15 1 0 3.267598 -1.149641 -1.703482 16 1 0 1.541543 -0.692091 -2.054346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076769 0.000000 3 C 1.513271 2.189389 0.000000 4 C 2.580295 3.533469 1.543908 0.000000 5 H 2.128632 2.511087 1.086725 2.152878 0.000000 6 H 2.124893 2.490879 1.087498 2.159573 1.741204 7 H 2.837328 3.835411 2.164050 1.083913 2.487824 8 H 2.803961 3.799084 2.157064 1.085783 3.043672 9 C 3.893439 4.701523 2.515718 1.510186 2.737357 10 H 4.275630 4.971357 2.868512 2.200605 3.196180 11 C 4.868868 5.668305 3.523804 2.505516 3.424643 12 C 1.316601 2.064593 2.531393 2.976762 3.210339 13 H 4.967996 5.801693 3.807744 2.763107 3.597849 14 H 5.821875 6.560702 4.402682 3.486870 4.239008 15 H 2.085674 2.392997 3.501151 4.050021 4.097543 16 H 2.101127 3.041123 2.820655 2.666255 3.556993 6 7 8 9 10 6 H 0.000000 7 H 3.052579 0.000000 8 H 2.507337 1.754152 0.000000 9 C 2.713084 2.137338 2.133974 0.000000 10 H 2.634182 3.072484 2.512651 1.076886 0.000000 11 C 3.870403 2.633063 3.222977 1.315653 2.072207 12 C 3.223830 2.930366 2.896287 4.468794 4.967747 13 H 4.402461 2.444986 3.548171 2.092159 3.041907 14 H 4.576955 3.703621 4.123100 2.091381 2.415655 15 H 4.106735 3.949665 3.910850 5.541224 6.015761 16 H 3.582819 2.434705 2.413178 4.161180 4.755993 11 12 13 14 15 11 C 0.000000 12 C 5.382294 0.000000 13 H 1.074668 5.329989 0.000000 14 H 1.073413 6.408855 1.824808 0.000000 15 H 6.443204 1.073426 6.345196 7.474689 0.000000 16 H 4.992425 1.072666 4.871406 6.038059 1.819814 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 -1.998934 -0.462916 -0.176679 2 1 0 -2.640761 -1.293782 -0.415746 3 6 0 -0.530445 -0.815800 -0.081790 4 6 0 0.403258 0.357266 0.286675 5 1 0 -0.207586 -1.230140 -1.033134 6 1 0 -0.413374 -1.607898 0.654095 7 1 0 0.329423 1.132265 -0.467508 8 1 0 0.081308 0.780987 1.233107 9 6 0 1.834635 -0.109572 0.404498 10 1 0 2.032909 -0.801388 1.205598 11 6 0 2.811479 0.256195 -0.397334 12 6 0 -2.535892 0.727060 -0.006181 13 1 0 2.652627 0.945570 -1.206308 14 1 0 3.811641 -0.114696 -0.277628 15 1 0 -3.594695 0.877765 -0.098205 16 1 0 -1.956099 1.597915 0.230595 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5388474 1.5425824 1.4528783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3747564543 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014874 -0.000050 0.000758 Ang= -1.71 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=4722622. 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) = -231.690965357 A.U. after 10 cycles NFock= 10 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 -0.000010711 0.000462030 -0.000298214 2 1 -0.000029288 -0.000094897 0.000042738 3 6 -0.000021564 0.000032211 0.000033961 4 6 -0.000082077 0.000072331 0.000006862 5 1 -0.000006865 -0.000080696 -0.000006311 6 1 -0.000078290 -0.000097126 0.000006691 7 1 -0.000000514 0.000002092 0.000092785 8 1 -0.000043286 -0.000055896 -0.000017307 9 6 0.000413399 -0.000493722 -0.000137976 10 1 0.000088246 -0.000014455 0.000099778 11 6 -0.000293787 0.000491469 -0.000068804 12 6 -0.000010086 -0.000211910 0.000154092 13 1 0.000028911 -0.000011726 0.000065437 14 1 0.000024201 0.000000031 -0.000009899 15 1 0.000007931 0.000028211 0.000017547 16 1 0.000013783 -0.000027945 0.000018620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493722 RMS 0.000159844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535502 RMS 0.000096797 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.91D-05 DEPred=-2.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.6431D+00 3.1751D-01 Trust test= 1.04D+00 RLast= 1.06D-01 DXMaxT set to 2.17D+00 ITU= 1 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00261 0.00396 0.01544 0.01700 Eigenvalues --- 0.02180 0.02492 0.03357 0.03843 0.04374 Eigenvalues --- 0.05367 0.05462 0.08398 0.09381 0.09855 Eigenvalues --- 0.12161 0.13163 0.13289 0.15669 0.15992 Eigenvalues --- 0.16010 0.16116 0.16517 0.20750 0.21414 Eigenvalues --- 0.22580 0.24071 0.26003 0.31770 0.32566 Eigenvalues --- 0.35218 0.35253 0.35575 0.35709 0.36349 Eigenvalues --- 0.36527 0.37228 0.37252 0.37417 0.37523 Eigenvalues --- 0.47644 0.69558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.45821427D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94498 -0.00925 0.03285 0.03141 Iteration 1 RMS(Cart)= 0.00474872 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03480 0.00003 0.00005 -0.00004 0.00001 2.03481 R2 2.85967 -0.00003 -0.00020 0.00027 0.00007 2.85974 R3 2.48802 -0.00018 0.00002 -0.00025 -0.00023 2.48779 R4 2.91756 -0.00012 0.00006 -0.00110 -0.00104 2.91653 R5 2.05361 -0.00007 -0.00003 -0.00012 -0.00015 2.05346 R6 2.05507 0.00010 0.00005 0.00018 0.00022 2.05530 R7 2.04830 -0.00005 -0.00006 0.00000 -0.00006 2.04824 R8 2.05183 0.00006 -0.00001 0.00030 0.00029 2.05213 R9 2.85384 -0.00025 -0.00025 -0.00049 -0.00074 2.85310 R10 2.03502 0.00003 0.00001 0.00012 0.00013 2.03515 R11 2.48622 0.00054 0.00026 0.00055 0.00081 2.48703 R12 2.03083 -0.00003 0.00000 -0.00011 -0.00011 2.03072 R13 2.02846 -0.00003 -0.00003 -0.00004 -0.00006 2.02839 R14 2.02848 -0.00001 -0.00001 0.00002 0.00001 2.02849 R15 2.02704 -0.00003 0.00001 -0.00007 -0.00006 2.02698 A1 1.99590 -0.00015 -0.00015 -0.00043 -0.00058 1.99531 A2 2.07495 -0.00007 0.00002 -0.00010 -0.00009 2.07486 A3 2.21232 0.00021 0.00013 0.00057 0.00070 2.21301 A4 2.00938 0.00008 0.00009 -0.00007 0.00002 2.00939 A5 1.89897 -0.00003 0.00009 -0.00054 -0.00045 1.89853 A6 1.89309 0.00001 0.00005 0.00007 0.00012 1.89321 A7 1.89541 -0.00002 -0.00020 0.00044 0.00025 1.89566 A8 1.90373 -0.00006 -0.00005 0.00005 0.00000 1.90373 A9 1.85739 0.00002 0.00003 0.00005 0.00007 1.85747 A10 1.91347 0.00004 0.00001 0.00014 0.00015 1.91363 A11 1.90204 0.00006 0.00005 0.00036 0.00040 1.90244 A12 1.93580 -0.00020 -0.00069 0.00027 -0.00042 1.93538 A13 1.88312 0.00001 0.00026 -0.00001 0.00025 1.88337 A14 1.91758 0.00004 -0.00004 -0.00035 -0.00039 1.91719 A15 1.91099 0.00006 0.00044 -0.00041 0.00003 1.91102 A16 2.01655 -0.00002 -0.00005 0.00039 0.00034 2.01689 A17 2.17760 -0.00004 -0.00031 0.00031 0.00000 2.17760 A18 2.12629 -0.00001 -0.00009 0.00008 0.00000 2.12629 A19 2.12679 0.00001 0.00001 -0.00001 0.00000 2.12679 A20 2.03010 0.00000 0.00006 -0.00006 0.00000 2.03010 A21 2.11539 -0.00002 -0.00001 -0.00008 -0.00009 2.11530 A22 2.14352 0.00001 -0.00003 0.00018 0.00015 2.14367 A23 2.02427 0.00001 0.00004 -0.00010 -0.00006 2.02422 A24 4.19415 -0.00006 -0.00036 0.00070 0.00034 4.19448 A25 3.15624 0.00006 -0.00015 0.00080 0.00065 3.15689 D1 -3.12219 0.00001 0.00174 -0.00847 -0.00673 -3.12891 D2 1.02941 0.00001 0.00187 -0.00859 -0.00672 1.02269 D3 -0.98426 0.00000 0.00177 -0.00840 -0.00663 -0.99089 D4 0.02644 -0.00009 0.00152 -0.01556 -0.01404 0.01239 D5 -2.10515 -0.00009 0.00165 -0.01568 -0.01403 -2.11918 D6 2.16436 -0.00010 0.00154 -0.01549 -0.01394 2.15042 D7 0.00355 -0.00008 -0.00009 -0.00425 -0.00435 -0.00080 D8 -3.13854 -0.00007 -0.00049 -0.00422 -0.00470 3.13995 D9 3.13782 0.00003 0.00014 0.00312 0.00327 3.14109 D10 -0.00426 0.00003 -0.00025 0.00316 0.00291 -0.00135 D11 -1.05693 -0.00002 -0.00004 0.00406 0.00402 -1.05291 D12 1.00054 0.00005 0.00030 0.00434 0.00465 1.00518 D13 3.10553 0.00003 0.00045 0.00423 0.00468 3.11021 D14 1.07657 -0.00002 -0.00002 0.00366 0.00364 1.08021 D15 3.13404 0.00005 0.00033 0.00393 0.00426 3.13830 D16 -1.04415 0.00003 0.00047 0.00382 0.00429 -1.03986 D17 3.09404 -0.00004 -0.00012 0.00398 0.00386 3.09790 D18 -1.13168 0.00002 0.00022 0.00426 0.00448 -1.12719 D19 0.97332 0.00001 0.00036 0.00415 0.00452 0.97783 D20 -1.13849 0.00004 -0.00106 0.00778 0.00672 -1.13177 D21 1.98846 -0.00002 -0.00091 0.00699 0.00608 1.99453 D22 3.02638 0.00009 -0.00060 0.00766 0.00706 3.03344 D23 -0.12985 0.00003 -0.00045 0.00686 0.00641 -0.12344 D24 0.96119 0.00003 -0.00116 0.00813 0.00698 0.96817 D25 -2.19505 -0.00003 -0.00101 0.00733 0.00633 -2.18872 D26 0.01710 -0.00007 -0.00042 -0.00194 -0.00237 0.01474 D27 -3.12827 -0.00003 0.00013 0.00007 0.00020 -3.12808 D28 3.13801 0.00004 0.00052 0.00190 0.00243 3.14044 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.018600 0.001800 NO RMS Displacement 0.004750 0.001200 NO Predicted change in Energy=-3.934188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050978 -0.904455 -0.027538 2 1 0 2.853488 -1.132284 0.653284 3 6 0 0.731071 -0.596415 0.645565 4 6 0 -0.436826 -0.284302 -0.313892 5 1 0 0.867810 0.250496 1.312532 6 1 0 0.458965 -1.441662 1.273596 7 1 0 -0.192978 0.584632 -0.914135 8 1 0 -0.576868 -1.125758 -0.985908 9 6 0 -1.712588 -0.035150 0.454119 10 1 0 -2.097292 -0.878658 1.002143 11 6 0 -2.346705 1.117084 0.502317 12 6 0 2.292046 -0.917470 -1.321693 13 1 0 -1.993239 1.981170 -0.029851 14 1 0 -3.245883 1.245381 1.074300 15 1 0 3.268307 -1.149134 -1.703132 16 1 0 1.539892 -0.701934 -2.055418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076776 0.000000 3 C 1.513311 2.189034 0.000000 4 C 2.579876 3.532800 1.543359 0.000000 5 H 2.128282 2.507908 1.086647 2.152520 0.000000 6 H 2.125099 2.492839 1.087615 2.159176 1.741283 7 H 2.835273 3.832174 2.163655 1.083882 2.488969 8 H 2.805890 3.801885 2.156991 1.085939 3.043681 9 C 3.892571 4.700257 2.514585 1.509797 2.734395 10 H 4.274231 4.969532 2.864689 2.200535 3.187971 11 C 4.868982 5.667844 3.525522 2.505537 3.426446 12 C 1.316481 2.064436 2.531763 2.977131 3.214301 13 H 4.968151 5.800951 3.810773 2.763234 3.603169 14 H 5.821733 6.559945 4.403656 3.486805 4.238988 15 H 2.085515 2.392708 3.501348 4.050424 4.100680 16 H 2.101077 3.041020 2.821460 2.667348 3.563973 6 7 8 9 10 6 H 0.000000 7 H 3.052386 0.000000 8 H 2.505614 1.754410 0.000000 9 C 2.713938 2.136694 2.133768 0.000000 10 H 2.631560 3.072417 2.514974 1.076956 0.000000 11 C 3.874769 2.632182 3.221409 1.316081 2.072443 12 C 3.220324 2.932193 2.895997 4.468679 4.966689 13 H 4.407727 2.444016 3.545864 2.092495 3.042113 14 H 4.581028 3.702795 4.121941 2.091740 2.415783 15 H 4.103521 3.950817 3.911563 5.541120 6.015091 16 H 3.577421 2.441438 2.409181 4.161851 4.754894 11 12 13 14 15 11 C 0.000000 12 C 5.383719 0.000000 13 H 1.074610 5.332413 0.000000 14 H 1.073380 6.409942 1.824733 0.000000 15 H 6.444231 1.073429 6.346852 7.475460 0.000000 16 H 4.995646 1.072634 4.876985 6.040763 1.819756 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 -1.998382 -0.461791 -0.180358 2 1 0 -2.639501 -1.292308 -0.422544 3 6 0 -0.530688 -0.816284 -0.078771 4 6 0 0.403369 0.357260 0.284944 5 1 0 -0.206052 -1.237046 -1.026595 6 1 0 -0.416928 -1.604024 0.662465 7 1 0 0.330071 1.129415 -0.472158 8 1 0 0.082355 0.784816 1.230147 9 6 0 1.834065 -0.110230 0.403484 10 1 0 2.031314 -0.804494 1.202810 11 6 0 2.812374 0.257157 -0.396521 12 6 0 -2.536496 0.726791 -0.004781 13 1 0 2.654342 0.946760 -1.205384 14 1 0 3.812187 -0.114483 -0.276509 15 1 0 -3.595063 0.877413 -0.099643 16 1 0 -1.958173 1.596530 0.239432 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5446759 1.5423962 1.4526034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3790299016 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000062 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690969094 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155242 -0.000257386 -0.000061869 2 1 0.000061972 0.000158560 0.000035891 3 6 0.000260994 0.000137357 0.000047733 4 6 -0.000164055 0.000063086 -0.000138942 5 1 -0.000049805 -0.000034730 0.000014053 6 1 -0.000003958 -0.000059366 -0.000015460 7 1 0.000053593 -0.000021245 0.000030764 8 1 -0.000027330 0.000023998 0.000036656 9 6 -0.000121537 0.000003060 0.000008297 10 1 0.000053936 -0.000021188 -0.000018007 11 6 0.000089458 0.000033894 0.000083523 12 6 0.000018225 -0.000073987 0.000029469 13 1 -0.000020228 -0.000023716 -0.000063489 14 1 -0.000002435 -0.000020564 -0.000013008 15 1 0.000002544 0.000018231 0.000015699 16 1 0.000003867 0.000073997 0.000008689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260994 RMS 0.000083116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158561 RMS 0.000040876 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.74D-06 DEPred=-3.93D-06 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 3.6431D+00 1.0505D-01 Trust test= 9.50D-01 RLast= 3.50D-02 DXMaxT set to 2.17D+00 ITU= 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00207 0.00328 0.01687 0.02047 Eigenvalues --- 0.02220 0.02769 0.03537 0.03905 0.04386 Eigenvalues --- 0.05369 0.05462 0.08512 0.09488 0.09902 Eigenvalues --- 0.12251 0.13176 0.13393 0.15693 0.15995 Eigenvalues --- 0.16009 0.16101 0.16524 0.20778 0.21416 Eigenvalues --- 0.22153 0.23948 0.26276 0.31843 0.32919 Eigenvalues --- 0.35151 0.35375 0.35580 0.35720 0.36353 Eigenvalues --- 0.36559 0.37229 0.37252 0.37422 0.37530 Eigenvalues --- 0.47477 0.70733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.09704134D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01081 0.11870 -0.05852 -0.05347 -0.01752 Iteration 1 RMS(Cart)= 0.00376791 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03481 0.00004 -0.00006 0.00012 0.00006 2.03487 R2 2.85974 -0.00006 0.00010 -0.00022 -0.00012 2.85963 R3 2.48779 -0.00005 0.00003 -0.00013 -0.00010 2.48769 R4 2.91653 0.00016 -0.00008 0.00020 0.00012 2.91664 R5 2.05346 -0.00002 0.00002 -0.00011 -0.00010 2.05337 R6 2.05530 0.00004 0.00000 0.00020 0.00019 2.05549 R7 2.04824 -0.00002 0.00007 -0.00008 -0.00001 2.04823 R8 2.05213 -0.00004 0.00006 0.00000 0.00006 2.05219 R9 2.85310 -0.00001 -0.00004 -0.00024 -0.00028 2.85282 R10 2.03515 -0.00001 0.00001 -0.00002 -0.00001 2.03514 R11 2.48703 -0.00004 -0.00033 0.00027 -0.00006 2.48698 R12 2.03072 0.00001 -0.00002 0.00000 -0.00002 2.03070 R13 2.02839 -0.00001 0.00002 -0.00003 -0.00001 2.02839 R14 2.02849 -0.00001 0.00002 -0.00002 0.00000 2.02848 R15 2.02698 0.00001 -0.00003 0.00002 -0.00001 2.02698 A1 1.99531 -0.00004 0.00005 -0.00041 -0.00036 1.99495 A2 2.07486 -0.00002 0.00005 -0.00003 0.00002 2.07488 A3 2.21301 0.00005 -0.00010 0.00045 0.00034 2.21335 A4 2.00939 0.00009 -0.00005 0.00032 0.00027 2.00966 A5 1.89853 0.00002 -0.00006 0.00034 0.00029 1.89882 A6 1.89321 -0.00005 -0.00010 -0.00031 -0.00041 1.89280 A7 1.89566 -0.00005 0.00015 -0.00009 0.00005 1.89571 A8 1.90373 -0.00002 0.00008 -0.00027 -0.00018 1.90355 A9 1.85747 0.00001 -0.00002 -0.00001 -0.00004 1.85743 A10 1.91363 -0.00003 -0.00008 -0.00024 -0.00032 1.91330 A11 1.90244 0.00003 -0.00016 0.00030 0.00014 1.90258 A12 1.93538 -0.00005 0.00048 -0.00061 -0.00014 1.93525 A13 1.88337 0.00001 -0.00024 0.00035 0.00011 1.88348 A14 1.91719 0.00005 0.00017 0.00029 0.00046 1.91765 A15 1.91102 -0.00001 -0.00019 -0.00006 -0.00025 1.91077 A16 2.01689 -0.00005 -0.00012 -0.00025 -0.00036 2.01652 A17 2.17760 -0.00003 0.00014 -0.00024 -0.00011 2.17749 A18 2.12629 -0.00002 0.00009 -0.00017 -0.00009 2.12621 A19 2.12679 -0.00001 0.00002 -0.00001 0.00000 2.12679 A20 2.03010 0.00002 -0.00009 0.00018 0.00008 2.03018 A21 2.11530 -0.00001 0.00003 -0.00009 -0.00006 2.11524 A22 2.14367 -0.00001 0.00005 -0.00004 0.00001 2.14368 A23 2.02422 0.00002 -0.00007 0.00012 0.00005 2.02426 A24 4.19448 -0.00007 0.00002 -0.00049 -0.00047 4.19402 A25 3.15689 -0.00001 -0.00141 0.00030 -0.00111 3.15577 D1 -3.12891 -0.00006 -0.00137 -0.00751 -0.00887 -3.13779 D2 1.02269 -0.00006 -0.00149 -0.00787 -0.00936 1.01334 D3 -0.99089 -0.00006 -0.00137 -0.00787 -0.00924 -1.00013 D4 0.01239 0.00002 -0.00116 -0.00518 -0.00634 0.00605 D5 -2.11918 0.00002 -0.00128 -0.00554 -0.00682 -2.12601 D6 2.15042 0.00002 -0.00117 -0.00554 -0.00671 2.14371 D7 -0.00080 0.00002 0.00055 0.00027 0.00082 0.00002 D8 3.13995 0.00010 0.00019 0.00382 0.00400 -3.13924 D9 3.14109 -0.00006 0.00034 -0.00215 -0.00182 3.13927 D10 -0.00135 0.00002 -0.00002 0.00139 0.00137 0.00002 D11 -1.05291 -0.00001 0.00068 0.00294 0.00362 -1.04929 D12 1.00518 0.00000 0.00025 0.00340 0.00365 1.00883 D13 3.11021 -0.00003 0.00021 0.00313 0.00334 3.11355 D14 1.08021 0.00003 0.00069 0.00353 0.00422 1.08443 D15 3.13830 0.00004 0.00026 0.00400 0.00425 -3.14063 D16 -1.03986 0.00001 0.00022 0.00373 0.00395 -1.03591 D17 3.09790 0.00001 0.00079 0.00332 0.00411 3.10201 D18 -1.12719 0.00001 0.00036 0.00378 0.00414 -1.12305 D19 0.97783 -0.00001 0.00032 0.00352 0.00384 0.98167 D20 -1.13177 -0.00001 0.00195 0.00307 0.00502 -1.12675 D21 1.99453 0.00000 0.00336 0.00277 0.00613 2.00066 D22 3.03344 0.00003 0.00162 0.00358 0.00520 3.03865 D23 -0.12344 0.00004 0.00303 0.00328 0.00632 -0.11712 D24 0.96817 0.00000 0.00193 0.00302 0.00495 0.97311 D25 -2.18872 0.00000 0.00334 0.00272 0.00606 -2.18266 D26 0.01474 0.00007 -0.00109 0.00069 -0.00039 0.01434 D27 -3.12808 0.00002 -0.00089 -0.00013 -0.00102 -3.12910 D28 3.14044 -0.00005 0.00018 -0.00078 -0.00059 3.13984 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011693 0.001800 NO RMS Displacement 0.003766 0.001200 NO Predicted change in Energy=-1.426675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051175 -0.904245 -0.027895 2 1 0 2.855228 -1.126096 0.653130 3 6 0 0.730816 -0.599345 0.645611 4 6 0 -0.436893 -0.283642 -0.312999 5 1 0 0.866695 0.244536 1.316501 6 1 0 0.458750 -1.447657 1.269691 7 1 0 -0.191291 0.585662 -0.911976 8 1 0 -0.578964 -1.123863 -0.986184 9 6 0 -1.711732 -0.033508 0.455935 10 1 0 -2.094754 -0.876092 1.006543 11 6 0 -2.347239 1.118056 0.500879 12 6 0 2.291838 -0.918540 -1.322059 13 1 0 -1.995388 1.980698 -0.034674 14 1 0 -3.246251 1.247031 1.072960 15 1 0 3.269110 -1.146148 -1.703346 16 1 0 1.539078 -0.705307 -2.055830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076808 0.000000 3 C 1.513249 2.188756 0.000000 4 C 2.580100 3.532874 1.543420 0.000000 5 H 2.128401 2.504588 1.086596 2.152576 0.000000 6 H 2.124816 2.495327 1.087717 2.159171 1.741300 7 H 2.833739 3.828962 2.163469 1.083874 2.490344 8 H 2.807878 3.805395 2.157173 1.085971 3.043813 9 C 3.892524 4.699975 2.514396 1.509649 2.732429 10 H 4.273123 4.968876 2.861941 2.200157 3.181519 11 C 4.869840 5.667898 3.527723 2.505309 3.428942 12 C 1.316428 2.064427 2.531877 2.977796 3.216485 13 H 4.969669 5.801183 3.814655 2.762898 3.609910 14 H 5.822594 6.560186 4.405541 3.486594 4.240358 15 H 2.085430 2.392630 3.501361 4.051104 4.101838 16 H 2.101033 3.041016 2.821755 2.668281 3.567481 6 7 8 9 10 6 H 0.000000 7 H 3.052313 0.000000 8 H 2.504129 1.754501 0.000000 9 C 2.715329 2.136889 2.133482 0.000000 10 H 2.629889 3.072559 2.515943 1.076951 0.000000 11 C 3.879115 2.632055 3.219371 1.316051 2.072697 12 C 3.218282 2.932016 2.897666 4.469129 4.966526 13 H 4.413364 2.443471 3.542588 2.092411 3.042246 14 H 4.585530 3.702724 4.120150 2.091710 2.416198 15 H 4.102192 3.949659 3.914395 5.541592 6.015602 16 H 3.574533 2.443191 2.409447 4.162697 4.755212 11 12 13 14 15 11 C 0.000000 12 C 5.384409 0.000000 13 H 1.074601 5.333221 0.000000 14 H 1.073376 6.410635 1.824768 0.000000 15 H 6.444269 1.073427 6.346382 7.475635 0.000000 16 H 4.996486 1.072630 4.877720 6.041551 1.819779 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 -1.998594 -0.460743 -0.181906 2 1 0 -2.639099 -1.289520 -0.431701 3 6 0 -0.531535 -0.816809 -0.077625 4 6 0 0.403851 0.356132 0.284878 5 1 0 -0.206004 -1.240424 -1.023812 6 1 0 -0.420120 -1.602942 0.665821 7 1 0 0.329703 1.128233 -0.472186 8 1 0 0.084630 0.783870 1.230643 9 6 0 1.834165 -0.112512 0.401564 10 1 0 2.030515 -0.810627 1.197746 11 6 0 2.812983 0.259215 -0.395759 12 6 0 -2.536649 0.727330 -0.003120 13 1 0 2.655420 0.953284 -1.200872 14 1 0 3.812813 -0.112708 -0.276816 15 1 0 -3.594676 0.879096 -0.102070 16 1 0 -1.958503 1.596061 0.245053 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5444788 1.5421446 1.4520993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3727066273 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000857 0.000009 0.000065 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970233 A.U. after 9 cycles NFock= 9 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 -0.000057269 -0.000006045 0.000050273 2 1 0.000019890 -0.000015731 0.000001676 3 6 0.000166635 -0.000033136 0.000040994 4 6 -0.000014010 0.000003424 -0.000113952 5 1 -0.000004639 -0.000003285 -0.000013417 6 1 -0.000017259 -0.000001288 -0.000003967 7 1 0.000003160 -0.000009304 0.000022002 8 1 0.000005034 0.000031528 0.000030007 9 6 -0.000148877 -0.000018058 -0.000079928 10 1 0.000016972 0.000013577 0.000016258 11 6 0.000031681 0.000027339 0.000094379 12 6 0.000060115 0.000141663 -0.000013982 13 1 -0.000010881 -0.000011080 -0.000037190 14 1 0.000003845 -0.000008759 0.000002068 15 1 -0.000016973 -0.000050301 0.000005767 16 1 -0.000037424 -0.000060542 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166635 RMS 0.000051447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132627 RMS 0.000027555 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.14D-06 DEPred=-1.43D-06 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 3.6431D+00 8.1529D-02 Trust test= 7.98D-01 RLast= 2.72D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00204 0.00310 0.01890 0.02091 Eigenvalues --- 0.02245 0.03249 0.03515 0.03985 0.04390 Eigenvalues --- 0.05370 0.05449 0.08436 0.09441 0.09906 Eigenvalues --- 0.12198 0.13148 0.13399 0.15690 0.16003 Eigenvalues --- 0.16011 0.16126 0.16537 0.20807 0.21365 Eigenvalues --- 0.22351 0.24023 0.25986 0.31943 0.33676 Eigenvalues --- 0.35133 0.35465 0.35582 0.35728 0.36351 Eigenvalues --- 0.36556 0.37229 0.37254 0.37449 0.37541 Eigenvalues --- 0.47518 0.72000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.54883342D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86917 0.18733 -0.06822 0.01595 -0.00423 Iteration 1 RMS(Cart)= 0.00214422 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03487 0.00002 -0.00001 0.00006 0.00005 2.03492 R2 2.85963 -0.00005 0.00004 -0.00019 -0.00015 2.85948 R3 2.48769 0.00001 -0.00001 0.00002 0.00000 2.48769 R4 2.91664 0.00013 -0.00008 0.00047 0.00039 2.91704 R5 2.05337 -0.00001 0.00000 -0.00006 -0.00005 2.05332 R6 2.05549 0.00000 -0.00002 0.00008 0.00006 2.05555 R7 2.04823 -0.00002 -0.00001 -0.00003 -0.00004 2.04819 R8 2.05219 -0.00004 0.00000 -0.00009 -0.00009 2.05210 R9 2.85282 0.00009 0.00008 0.00011 0.00019 2.85302 R10 2.03514 -0.00001 0.00001 -0.00003 -0.00002 2.03512 R11 2.48698 0.00000 0.00007 -0.00008 -0.00001 2.48697 R12 2.03070 0.00001 0.00000 0.00003 0.00002 2.03072 R13 2.02839 0.00000 0.00000 0.00000 -0.00001 2.02838 R14 2.02848 -0.00001 0.00000 -0.00001 -0.00001 2.02847 R15 2.02698 0.00001 0.00000 0.00003 0.00003 2.02701 A1 1.99495 0.00003 0.00003 -0.00001 0.00001 1.99496 A2 2.07488 0.00000 -0.00002 0.00002 -0.00001 2.07487 A3 2.21335 -0.00003 0.00000 0.00000 0.00000 2.21335 A4 2.00966 0.00002 -0.00005 0.00013 0.00009 2.00975 A5 1.89882 0.00000 -0.00006 0.00019 0.00013 1.89894 A6 1.89280 0.00000 0.00005 -0.00009 -0.00004 1.89275 A7 1.89571 -0.00001 0.00002 -0.00010 -0.00009 1.89563 A8 1.90355 -0.00001 0.00003 -0.00015 -0.00012 1.90343 A9 1.85743 0.00001 0.00002 0.00001 0.00003 1.85746 A10 1.91330 -0.00002 0.00007 -0.00024 -0.00017 1.91313 A11 1.90258 0.00000 0.00002 0.00004 0.00006 1.90264 A12 1.93525 0.00001 0.00005 -0.00011 -0.00006 1.93518 A13 1.88348 0.00001 -0.00001 0.00009 0.00009 1.88357 A14 1.91765 0.00000 -0.00013 0.00032 0.00019 1.91784 A15 1.91077 -0.00001 0.00000 -0.00009 -0.00010 1.91067 A16 2.01652 -0.00001 0.00007 -0.00010 -0.00003 2.01649 A17 2.17749 0.00002 0.00002 0.00003 0.00004 2.17753 A18 2.12621 -0.00001 0.00001 -0.00007 -0.00007 2.12614 A19 2.12679 -0.00001 -0.00001 -0.00001 -0.00002 2.12677 A20 2.03018 0.00001 0.00000 0.00008 0.00008 2.03027 A21 2.11524 0.00000 0.00000 0.00001 0.00000 2.11524 A22 2.14368 -0.00002 0.00000 -0.00008 -0.00008 2.14360 A23 2.02426 0.00001 0.00000 0.00008 0.00008 2.02434 A24 4.19402 0.00001 0.00008 -0.00007 0.00001 4.19403 A25 3.15577 0.00002 0.00033 0.00104 0.00137 3.15714 D1 -3.13779 0.00000 0.00033 -0.00356 -0.00323 -3.14102 D2 1.01334 0.00000 0.00038 -0.00366 -0.00328 1.01006 D3 -1.00013 -0.00001 0.00037 -0.00373 -0.00336 -1.00349 D4 0.00605 -0.00001 -0.00034 -0.00312 -0.00346 0.00259 D5 -2.12601 -0.00001 -0.00028 -0.00322 -0.00350 -2.12951 D6 2.14371 -0.00002 -0.00029 -0.00329 -0.00359 2.14012 D7 0.00002 0.00004 -0.00036 0.00217 0.00180 0.00182 D8 -3.13924 -0.00006 -0.00073 -0.00112 -0.00185 -3.14109 D9 3.13927 0.00005 0.00033 0.00171 0.00204 3.14131 D10 0.00002 -0.00005 -0.00003 -0.00158 -0.00161 -0.00160 D11 -1.04929 0.00000 -0.00039 -0.00012 -0.00052 -1.04981 D12 1.00883 0.00000 -0.00035 -0.00013 -0.00048 1.00835 D13 3.11355 -0.00001 -0.00031 -0.00029 -0.00060 3.11296 D14 1.08443 0.00000 -0.00050 0.00014 -0.00036 1.08408 D15 -3.14063 0.00000 -0.00045 0.00014 -0.00032 -3.14095 D16 -1.03591 0.00000 -0.00041 -0.00002 -0.00044 -1.03634 D17 3.10201 -0.00001 -0.00045 0.00002 -0.00043 3.10158 D18 -1.12305 -0.00001 -0.00040 0.00002 -0.00039 -1.12344 D19 0.98167 -0.00001 -0.00036 -0.00015 -0.00051 0.98116 D20 -1.12675 0.00001 -0.00084 0.00132 0.00048 -1.12627 D21 2.00066 -0.00001 -0.00117 0.00028 -0.00089 1.99977 D22 3.03865 0.00001 -0.00088 0.00149 0.00061 3.03926 D23 -0.11712 -0.00001 -0.00120 0.00044 -0.00076 -0.11788 D24 0.97311 0.00001 -0.00079 0.00124 0.00045 0.97356 D25 -2.18266 -0.00001 -0.00112 0.00020 -0.00092 -2.18358 D26 0.01434 0.00005 -0.00011 0.00176 0.00165 0.01599 D27 -3.12910 0.00002 0.00022 0.00066 0.00088 -3.12821 D28 3.13984 -0.00002 0.00031 -0.00104 -0.00073 3.13911 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010199 0.001800 NO RMS Displacement 0.002145 0.001200 NO Predicted change in Energy=-4.140035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051499 -0.903108 -0.027711 2 1 0 2.855977 -1.122478 0.653660 3 6 0 0.730841 -0.598826 0.645316 4 6 0 -0.436595 -0.282237 -0.313670 5 1 0 0.866222 0.244410 1.317071 6 1 0 0.458415 -1.447788 1.268408 7 1 0 -0.190788 0.587915 -0.911294 8 1 0 -0.578074 -1.121589 -0.987986 9 6 0 -1.712014 -0.033626 0.454996 10 1 0 -2.094717 -0.876987 1.004612 11 6 0 -2.347509 1.117857 0.501982 12 6 0 2.291977 -0.919802 -1.321882 13 1 0 -1.996045 1.981196 -0.032725 14 1 0 -3.246450 1.245835 1.074393 15 1 0 3.269085 -1.148527 -1.702900 16 1 0 1.538354 -0.710704 -2.055980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076835 0.000000 3 C 1.513172 2.188718 0.000000 4 C 2.580283 3.533095 1.543629 0.000000 5 H 2.128407 2.503522 1.086568 2.152674 0.000000 6 H 2.124739 2.496407 1.087748 2.159288 1.741324 7 H 2.834028 3.828485 2.163513 1.083854 2.490155 8 H 2.807937 3.806272 2.157362 1.085923 3.043884 9 C 3.892689 4.700171 2.514599 1.509751 2.732723 10 H 4.272877 4.969186 2.861860 2.200219 3.181559 11 C 4.869923 5.667308 3.527575 2.505424 3.428607 12 C 1.316430 2.064447 2.531806 2.977933 3.217490 13 H 4.970095 5.800520 3.814729 2.762960 3.609840 14 H 5.822444 6.559386 4.405193 3.486691 4.239789 15 H 2.085427 2.392637 3.501281 4.051231 4.102956 16 H 2.101003 3.041025 2.821630 2.668267 3.569521 6 7 8 9 10 6 H 0.000000 7 H 3.052319 0.000000 8 H 2.504401 1.754502 0.000000 9 C 2.715190 2.137098 2.133467 0.000000 10 H 2.629427 3.072715 2.516045 1.076939 0.000000 11 C 3.878551 2.632420 3.219632 1.316046 2.072666 12 C 3.217192 2.933583 2.896445 4.469289 4.965631 13 H 4.413077 2.443782 3.542660 2.092380 3.042205 14 H 4.584678 3.703091 4.120478 2.091690 2.416140 15 H 4.100987 3.951277 3.913113 5.541738 6.014543 16 H 3.572271 2.446763 2.405973 4.162731 4.753323 11 12 13 14 15 11 C 0.000000 12 C 5.385478 0.000000 13 H 1.074613 5.335246 0.000000 14 H 1.073372 6.411419 1.824823 0.000000 15 H 6.445474 1.073419 6.348720 7.476531 0.000000 16 H 4.998675 1.072645 4.881789 6.043313 1.819830 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 -1.998451 -0.461220 -0.182027 2 1 0 -2.638371 -1.290282 -0.432491 3 6 0 -0.531437 -0.816667 -0.076121 4 6 0 0.403845 0.357668 0.283010 5 1 0 -0.205398 -1.243276 -1.020756 6 1 0 -0.420159 -1.600339 0.669982 7 1 0 0.330133 1.127012 -0.476869 8 1 0 0.084043 0.788700 1.227027 9 6 0 1.834118 -0.110737 0.402447 10 1 0 2.029664 -0.806406 1.200947 11 6 0 2.813418 0.257308 -0.395983 12 6 0 -2.537209 0.726598 -0.003654 13 1 0 2.656659 0.949041 -1.203277 14 1 0 3.812935 -0.114910 -0.275368 15 1 0 -3.595402 0.877565 -0.101976 16 1 0 -1.959807 1.595201 0.246751 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5506287 1.5418208 1.4519503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3671821070 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001090 0.000031 -0.000025 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970448 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 -0.000006623 0.000043078 0.000033193 2 1 0.000004689 -0.000007688 -0.000008423 3 6 0.000041427 -0.000021327 0.000022868 4 6 -0.000011179 -0.000022447 -0.000059226 5 1 -0.000005903 0.000004712 -0.000010156 6 1 -0.000006634 0.000012474 -0.000001522 7 1 -0.000004361 -0.000000726 0.000007624 8 1 0.000007282 0.000008318 0.000012781 9 6 -0.000013998 0.000015161 0.000011402 10 1 0.000004884 -0.000003379 -0.000000864 11 6 -0.000000285 0.000011609 0.000004744 12 6 -0.000026275 -0.000136438 -0.000020083 13 1 0.000001342 -0.000001514 0.000004892 14 1 -0.000001512 -0.000004728 -0.000004299 15 1 0.000011225 0.000055853 0.000003350 16 1 0.000005924 0.000047042 0.000003719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136438 RMS 0.000027673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050982 RMS 0.000013457 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.15D-07 DEPred=-4.14D-07 R= 5.18D-01 Trust test= 5.18D-01 RLast= 9.70D-03 DXMaxT set to 2.17D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00208 0.00306 0.01885 0.02105 Eigenvalues --- 0.02333 0.03460 0.03900 0.04395 0.05028 Eigenvalues --- 0.05372 0.05417 0.08362 0.09450 0.09957 Eigenvalues --- 0.12112 0.13180 0.13403 0.15661 0.15992 Eigenvalues --- 0.16011 0.16130 0.16545 0.20793 0.21062 Eigenvalues --- 0.22329 0.24141 0.25738 0.31941 0.32985 Eigenvalues --- 0.35136 0.35327 0.35573 0.35627 0.36342 Eigenvalues --- 0.36537 0.37226 0.37250 0.37425 0.37529 Eigenvalues --- 0.47679 0.71332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.66229840D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65688 0.31895 -0.00140 0.00237 0.02320 Iteration 1 RMS(Cart)= 0.00077173 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00000 -0.00002 0.00002 0.00000 2.03493 R2 2.85948 -0.00002 0.00008 -0.00013 -0.00006 2.85943 R3 2.48769 0.00001 -0.00001 0.00004 0.00003 2.48772 R4 2.91704 0.00003 -0.00011 0.00025 0.00014 2.91718 R5 2.05332 0.00000 0.00002 -0.00003 -0.00001 2.05331 R6 2.05555 -0.00001 -0.00004 0.00001 -0.00003 2.05552 R7 2.04819 -0.00001 0.00001 -0.00002 -0.00002 2.04817 R8 2.05210 -0.00002 0.00001 -0.00007 -0.00006 2.05204 R9 2.85302 0.00002 0.00007 0.00000 0.00006 2.85308 R10 2.03512 0.00000 0.00000 -0.00001 0.00000 2.03512 R11 2.48697 0.00001 0.00002 -0.00004 -0.00002 2.48695 R12 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R13 2.02838 0.00000 0.00000 -0.00001 0.00000 2.02837 R14 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R15 2.02701 0.00000 -0.00001 0.00001 0.00001 2.02701 A1 1.99496 0.00002 0.00003 0.00007 0.00011 1.99507 A2 2.07487 0.00000 -0.00002 0.00000 -0.00002 2.07486 A3 2.21335 -0.00002 -0.00002 -0.00007 -0.00009 2.21326 A4 2.00975 -0.00001 -0.00005 0.00003 -0.00002 2.00973 A5 1.89894 0.00000 -0.00004 0.00003 -0.00001 1.89893 A6 1.89275 0.00001 0.00002 0.00013 0.00015 1.89290 A7 1.89563 0.00000 0.00003 -0.00015 -0.00012 1.89551 A8 1.90343 0.00000 0.00004 -0.00006 -0.00002 1.90341 A9 1.85746 0.00000 0.00000 0.00002 0.00002 1.85748 A10 1.91313 0.00000 0.00009 -0.00011 -0.00002 1.91311 A11 1.90264 0.00000 0.00000 -0.00001 -0.00001 1.90262 A12 1.93518 -0.00001 0.00008 -0.00020 -0.00012 1.93507 A13 1.88357 0.00000 -0.00003 0.00010 0.00006 1.88363 A14 1.91784 0.00000 -0.00013 0.00009 -0.00005 1.91779 A15 1.91067 0.00001 0.00000 0.00014 0.00013 1.91081 A16 2.01649 -0.00001 0.00003 -0.00010 -0.00007 2.01642 A17 2.17753 0.00001 -0.00001 -0.00001 -0.00002 2.17751 A18 2.12614 0.00000 0.00002 -0.00001 0.00001 2.12615 A19 2.12677 0.00000 -0.00001 -0.00002 -0.00002 2.12675 A20 2.03027 0.00000 -0.00001 0.00003 0.00002 2.03028 A21 2.11524 0.00000 0.00000 0.00002 0.00002 2.11526 A22 2.14360 -0.00001 0.00002 -0.00006 -0.00004 2.14356 A23 2.02434 0.00000 -0.00001 0.00004 0.00002 2.02437 A24 4.19403 0.00000 0.00002 -0.00011 -0.00009 4.19394 A25 3.15714 0.00000 -0.00014 0.00027 0.00013 3.15727 D1 -3.14102 0.00000 0.00109 0.00010 0.00119 -3.13983 D2 1.01006 0.00001 0.00111 0.00025 0.00136 1.01142 D3 -1.00349 0.00000 0.00113 0.00014 0.00126 -1.00223 D4 0.00259 0.00000 0.00135 -0.00024 0.00111 0.00371 D5 -2.12951 0.00001 0.00138 -0.00009 0.00129 -2.12822 D6 2.14012 0.00000 0.00139 -0.00020 0.00119 2.14131 D7 0.00182 -0.00005 -0.00060 -0.00059 -0.00119 0.00063 D8 -3.14109 0.00004 0.00073 -0.00010 0.00062 -3.14046 D9 3.14131 -0.00005 -0.00088 -0.00024 -0.00112 3.14019 D10 -0.00160 0.00004 0.00045 0.00025 0.00070 -0.00090 D11 -1.04981 0.00000 -0.00023 -0.00013 -0.00036 -1.05016 D12 1.00835 0.00000 -0.00022 -0.00008 -0.00030 1.00806 D13 3.11296 0.00001 -0.00018 -0.00003 -0.00021 3.11275 D14 1.08408 0.00000 -0.00030 -0.00018 -0.00047 1.08361 D15 -3.14095 0.00000 -0.00028 -0.00013 -0.00041 -3.14136 D16 -1.03634 0.00000 -0.00024 -0.00008 -0.00033 -1.03667 D17 3.10158 -0.00001 -0.00026 -0.00026 -0.00052 3.10106 D18 -1.12344 0.00000 -0.00025 -0.00022 -0.00046 -1.12390 D19 0.98116 0.00000 -0.00020 -0.00017 -0.00038 0.98079 D20 -1.12627 0.00000 -0.00117 -0.00012 -0.00129 -1.12756 D21 1.99977 -0.00001 -0.00103 -0.00039 -0.00142 1.99836 D22 3.03926 0.00000 -0.00124 0.00009 -0.00116 3.03810 D23 -0.11788 0.00000 -0.00110 -0.00018 -0.00129 -0.11917 D24 0.97356 0.00000 -0.00112 -0.00017 -0.00129 0.97227 D25 -2.18358 -0.00001 -0.00098 -0.00044 -0.00142 -2.18500 D26 0.01599 -0.00001 -0.00037 0.00049 0.00012 0.01611 D27 -3.12821 -0.00001 -0.00011 0.00014 0.00003 -3.12819 D28 3.13911 0.00000 0.00025 -0.00033 -0.00008 3.13903 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001954 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-1.181777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051357 -0.903303 -0.027610 2 1 0 2.855693 -1.123231 0.653750 3 6 0 0.730762 -0.598552 0.645262 4 6 0 -0.436803 -0.282779 -0.313957 5 1 0 0.866122 0.245340 1.316191 6 1 0 0.458334 -1.446906 1.269154 7 1 0 -0.191208 0.587110 -0.912032 8 1 0 -0.578073 -1.122542 -0.987757 9 6 0 -1.712196 -0.033920 0.454735 10 1 0 -2.095282 -0.877396 1.003904 11 6 0 -2.347056 1.117881 0.502301 12 6 0 2.291907 -0.919860 -1.321787 13 1 0 -1.995119 1.981299 -0.031961 14 1 0 -3.245972 1.246016 1.074710 15 1 0 3.269172 -1.147947 -1.702775 16 1 0 1.538538 -0.709670 -2.055838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076837 0.000000 3 C 1.513143 2.188764 0.000000 4 C 2.580307 3.533178 1.543705 0.000000 5 H 2.128372 2.504038 1.086564 2.152651 0.000000 6 H 2.124811 2.496160 1.087733 2.159329 1.741322 7 H 2.834189 3.828909 2.163559 1.083844 2.489926 8 H 2.807819 3.805955 2.157398 1.085894 3.043843 9 C 3.892662 4.700193 2.514588 1.509783 2.732730 10 H 4.273091 4.969426 2.862325 2.200200 3.182448 11 C 4.869500 5.666932 3.526974 2.505433 3.427573 12 C 1.316447 2.064452 2.531738 2.977827 3.217062 13 H 4.969398 5.799887 3.813751 2.762955 3.608015 14 H 5.822060 6.559029 4.404688 3.486695 4.238984 15 H 2.085450 2.392653 3.501234 4.051121 4.102445 16 H 2.100996 3.041020 2.821488 2.668026 3.568581 6 7 8 9 10 6 H 0.000000 7 H 3.052327 0.000000 8 H 2.504595 1.754511 0.000000 9 C 2.714960 2.137086 2.133570 0.000000 10 H 2.629764 3.072635 2.515698 1.076937 0.000000 11 C 3.877681 2.632440 3.220104 1.316038 2.072710 12 C 3.217568 2.933380 2.896453 4.469202 4.965690 13 H 4.411907 2.443846 3.543360 2.092374 3.042234 14 H 4.583833 3.703092 4.120865 2.091668 2.416191 15 H 4.101529 3.950940 3.913207 5.541654 6.014705 16 H 3.572944 2.445804 2.406513 4.162558 4.753399 11 12 13 14 15 11 C 0.000000 12 C 5.385134 0.000000 13 H 1.074610 5.334695 0.000000 14 H 1.073369 6.411110 1.824828 0.000000 15 H 6.445026 1.073416 6.347957 7.476135 0.000000 16 H 4.998186 1.072649 4.880997 6.042896 1.819844 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 -1.998340 -0.461445 -0.181799 2 1 0 -2.638294 -1.290702 -0.431538 3 6 0 -0.531247 -0.816552 -0.076253 4 6 0 0.403779 0.357904 0.283474 5 1 0 -0.205160 -1.242366 -1.021225 6 1 0 -0.419533 -1.600667 0.669297 7 1 0 0.330026 1.127486 -0.476146 8 1 0 0.083764 0.788473 1.227596 9 6 0 1.834136 -0.110387 0.402752 10 1 0 2.029914 -0.805442 1.201728 11 6 0 2.813089 0.256979 -0.396404 12 6 0 -2.537160 0.726420 -0.003804 13 1 0 2.656004 0.948078 -1.204176 14 1 0 3.812650 -0.115138 -0.275876 15 1 0 -3.595278 0.877452 -0.102787 16 1 0 -1.959637 1.595310 0.245338 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5488674 1.5419488 1.4521445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3696343754 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 -0.000008 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970565 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 -0.000004755 -0.000007427 -0.000003047 2 1 0.000002058 0.000005371 -0.000003932 3 6 0.000005651 -0.000010425 0.000006000 4 6 0.000004684 -0.000005207 -0.000011267 5 1 -0.000002012 0.000002882 0.000000039 6 1 -0.000002650 0.000004961 -0.000002277 7 1 -0.000000614 0.000001159 0.000001359 8 1 -0.000002046 0.000000235 0.000003877 9 6 0.000013179 -0.000008235 -0.000004603 10 1 -0.000003629 0.000003569 0.000002824 11 6 -0.000013160 0.000008477 0.000001454 12 6 0.000003685 0.000009791 0.000004049 13 1 0.000001133 -0.000000614 0.000002861 14 1 -0.000000458 0.000000382 0.000000717 15 1 -0.000001990 -0.000005941 0.000000569 16 1 0.000000923 0.000001020 0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013179 RMS 0.000005172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013420 RMS 0.000003167 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.18D-07 DEPred=-1.18D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 4.96D-03 DXMaxT set to 2.17D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00207 0.00319 0.01876 0.02105 Eigenvalues --- 0.02535 0.03462 0.03895 0.04384 0.05210 Eigenvalues --- 0.05370 0.05386 0.08374 0.09452 0.09820 Eigenvalues --- 0.12258 0.13181 0.13410 0.15629 0.15964 Eigenvalues --- 0.16010 0.16063 0.16543 0.20657 0.20951 Eigenvalues --- 0.22337 0.24035 0.25840 0.31860 0.32307 Eigenvalues --- 0.35145 0.35195 0.35574 0.35643 0.36345 Eigenvalues --- 0.36539 0.37222 0.37253 0.37403 0.37543 Eigenvalues --- 0.47716 0.71042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.81308744D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92376 0.04767 0.01706 -0.00025 0.01175 Iteration 1 RMS(Cart)= 0.00019354 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03493 0.00000 0.00000 0.00000 0.00000 2.03492 R2 2.85943 0.00000 0.00001 -0.00001 0.00000 2.85942 R3 2.48772 -0.00001 0.00000 -0.00001 -0.00001 2.48771 R4 2.91718 0.00000 -0.00001 0.00002 0.00001 2.91719 R5 2.05331 0.00000 0.00000 0.00000 0.00001 2.05331 R6 2.05552 0.00000 0.00000 -0.00001 -0.00002 2.05550 R7 2.04817 0.00000 0.00000 -0.00001 0.00000 2.04817 R8 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R9 2.85308 0.00000 0.00000 0.00002 0.00002 2.85309 R10 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R11 2.48695 0.00001 -0.00001 0.00003 0.00003 2.48698 R12 2.03072 0.00000 0.00000 -0.00001 0.00000 2.03072 R13 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R14 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R15 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 A1 1.99507 0.00000 0.00000 0.00002 0.00003 1.99509 A2 2.07486 0.00000 0.00000 -0.00003 -0.00003 2.07483 A3 2.21326 0.00000 -0.00001 0.00001 0.00000 2.21326 A4 2.00973 0.00000 0.00000 0.00000 -0.00001 2.00972 A5 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A6 1.89290 0.00000 -0.00001 0.00006 0.00006 1.89296 A7 1.89551 0.00000 0.00001 -0.00004 -0.00003 1.89548 A8 1.90341 0.00000 0.00001 -0.00002 -0.00002 1.90339 A9 1.85748 0.00000 0.00000 0.00001 0.00000 1.85749 A10 1.91311 0.00000 0.00001 0.00000 0.00001 1.91313 A11 1.90262 0.00000 -0.00001 0.00002 0.00001 1.90264 A12 1.93507 0.00000 0.00002 -0.00005 -0.00003 1.93504 A13 1.88363 0.00000 -0.00001 0.00005 0.00004 1.88367 A14 1.91779 0.00000 0.00000 -0.00002 -0.00002 1.91777 A15 1.91081 0.00000 0.00000 0.00000 0.00000 1.91080 A16 2.01642 0.00000 0.00001 0.00002 0.00003 2.01645 A17 2.17751 0.00001 0.00000 0.00005 0.00005 2.17757 A18 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 A19 2.12675 0.00000 0.00000 -0.00001 0.00000 2.12674 A20 2.03028 0.00000 0.00000 0.00001 0.00000 2.03029 A21 2.11526 0.00000 0.00000 0.00000 0.00000 2.11526 A22 2.14356 0.00000 0.00000 -0.00001 0.00000 2.14355 A23 2.02437 0.00000 0.00000 0.00001 0.00001 2.02437 A24 4.19394 0.00001 0.00001 0.00007 0.00008 4.19402 A25 3.15727 0.00000 -0.00004 0.00010 0.00005 3.15732 D1 -3.13983 0.00000 0.00018 -0.00001 0.00017 -3.13966 D2 1.01142 0.00000 0.00018 0.00005 0.00022 1.01164 D3 -1.00223 0.00000 0.00018 0.00000 0.00019 -1.00204 D4 0.00371 0.00000 0.00025 0.00004 0.00030 0.00400 D5 -2.12822 0.00000 0.00025 0.00010 0.00034 -2.12788 D6 2.14131 0.00000 0.00025 0.00006 0.00031 2.14162 D7 0.00063 0.00001 0.00008 0.00015 0.00023 0.00086 D8 -3.14046 0.00000 0.00001 0.00012 0.00014 -3.14033 D9 3.14019 0.00000 0.00001 0.00010 0.00011 3.14030 D10 -0.00090 0.00000 -0.00006 0.00007 0.00001 -0.00088 D11 -1.05016 0.00000 -0.00005 0.00016 0.00011 -1.05005 D12 1.00806 0.00000 -0.00006 0.00023 0.00017 1.00823 D13 3.11275 0.00000 -0.00006 0.00021 0.00015 3.11290 D14 1.08361 0.00000 -0.00005 0.00012 0.00008 1.08369 D15 -3.14136 0.00000 -0.00006 0.00019 0.00013 -3.14122 D16 -1.03667 0.00000 -0.00006 0.00018 0.00012 -1.03655 D17 3.10106 0.00000 -0.00004 0.00010 0.00006 3.10112 D18 -1.12390 0.00000 -0.00005 0.00017 0.00011 -1.12379 D19 0.98079 0.00000 -0.00005 0.00015 0.00010 0.98089 D20 -1.12756 0.00000 -0.00005 -0.00013 -0.00018 -1.12774 D21 1.99836 0.00000 -0.00001 -0.00023 -0.00023 1.99812 D22 3.03810 0.00000 -0.00007 -0.00009 -0.00016 3.03794 D23 -0.11917 0.00000 -0.00003 -0.00018 -0.00021 -0.11938 D24 0.97227 0.00000 -0.00005 -0.00013 -0.00019 0.97208 D25 -2.18500 0.00000 -0.00001 -0.00023 -0.00024 -2.18524 D26 0.01611 0.00000 -0.00002 0.00001 -0.00002 0.01609 D27 -3.12819 0.00000 -0.00002 0.00004 0.00003 -3.12816 D28 3.13903 0.00000 0.00001 0.00004 0.00004 3.13907 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-4.167128D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.5437 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0859 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.316 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3089 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8805 -DE/DX = 0.0 ! ! A3 A(3,1,12) 126.8105 -DE/DX = 0.0 ! ! A4 A(1,3,4) 115.1492 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.801 -DE/DX = 0.0 ! ! A6 A(1,3,6) 108.4552 -DE/DX = 0.0 ! ! A7 A(4,3,5) 108.6047 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.0572 -DE/DX = 0.0 ! ! A9 A(5,3,6) 106.4259 -DE/DX = 0.0 ! ! A10 A(3,4,7) 109.6133 -DE/DX = 0.0 ! ! A11 A(3,4,8) 109.0123 -DE/DX = 0.0 ! ! A12 A(3,4,9) 110.8713 -DE/DX = 0.0 ! ! A13 A(7,4,8) 107.9242 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.8814 -DE/DX = 0.0 ! ! A15 A(8,4,9) 109.4811 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5326 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.7623 -DE/DX = 0.0 ! ! A18 A(9,11,13) 121.8194 -DE/DX = 0.0 ! ! A19 A(9,11,14) 121.8537 -DE/DX = 0.0 ! ! A20 A(13,11,14) 116.3267 -DE/DX = 0.0 ! ! A21 A(1,12,15) 121.1954 -DE/DX = 0.0 ! ! A22 A(1,12,16) 122.8169 -DE/DX = 0.0 ! ! A23 A(15,12,16) 115.9877 -DE/DX = 0.0 ! ! A24 L(10,9,11,4,-1) 240.2949 -DE/DX = 0.0 ! ! A25 L(10,9,11,4,-2) 180.8981 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.8992 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 57.9503 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -57.4236 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 0.2123 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -121.9383 -DE/DX = 0.0 ! ! D6 D(12,1,3,6) 122.6879 -DE/DX = 0.0 ! ! D7 D(2,1,12,15) 0.0359 -DE/DX = 0.0 ! ! D8 D(2,1,12,16) -179.9354 -DE/DX = 0.0 ! ! D9 D(3,1,12,15) 179.9199 -DE/DX = 0.0 ! ! D10 D(3,1,12,16) -0.0514 -DE/DX = 0.0 ! ! D11 D(1,3,4,7) -60.1698 -DE/DX = 0.0 ! ! D12 D(1,3,4,8) 57.7575 -DE/DX = 0.0 ! ! D13 D(1,3,4,9) 178.3473 -DE/DX = 0.0 ! ! D14 D(5,3,4,7) 62.0862 -DE/DX = 0.0 ! ! D15 D(5,3,4,8) -179.9865 -DE/DX = 0.0 ! ! D16 D(5,3,4,9) -59.3967 -DE/DX = 0.0 ! ! D17 D(6,3,4,7) 177.6778 -DE/DX = 0.0 ! ! D18 D(6,3,4,8) -64.3949 -DE/DX = 0.0 ! ! D19 D(6,3,4,9) 56.1949 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -64.6045 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 114.4974 -DE/DX = 0.0 ! ! D22 D(7,4,9,10) 174.0702 -DE/DX = 0.0 ! ! D23 D(7,4,9,11) -6.8279 -DE/DX = 0.0 ! ! D24 D(8,4,9,10) 55.7069 -DE/DX = 0.0 ! ! D25 D(8,4,9,11) -125.1913 -DE/DX = 0.0 ! ! D26 D(4,9,11,13) 0.923 -DE/DX = 0.0 ! ! D27 D(4,9,11,14) -179.232 -DE/DX = 0.0 ! ! D28 D(9,11,13,14) 179.8532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051357 -0.903303 -0.027610 2 1 0 2.855693 -1.123231 0.653750 3 6 0 0.730762 -0.598552 0.645262 4 6 0 -0.436803 -0.282779 -0.313957 5 1 0 0.866122 0.245340 1.316191 6 1 0 0.458334 -1.446906 1.269154 7 1 0 -0.191208 0.587110 -0.912032 8 1 0 -0.578073 -1.122542 -0.987757 9 6 0 -1.712196 -0.033920 0.454735 10 1 0 -2.095282 -0.877396 1.003904 11 6 0 -2.347056 1.117881 0.502301 12 6 0 2.291907 -0.919860 -1.321787 13 1 0 -1.995119 1.981299 -0.031961 14 1 0 -3.245972 1.246016 1.074710 15 1 0 3.269172 -1.147947 -1.702775 16 1 0 1.538538 -0.709670 -2.055838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076837 0.000000 3 C 1.513143 2.188764 0.000000 4 C 2.580307 3.533178 1.543705 0.000000 5 H 2.128372 2.504038 1.086564 2.152651 0.000000 6 H 2.124811 2.496160 1.087733 2.159329 1.741322 7 H 2.834189 3.828909 2.163559 1.083844 2.489926 8 H 2.807819 3.805955 2.157398 1.085894 3.043843 9 C 3.892662 4.700193 2.514588 1.509783 2.732730 10 H 4.273091 4.969426 2.862325 2.200200 3.182448 11 C 4.869500 5.666932 3.526974 2.505433 3.427573 12 C 1.316447 2.064452 2.531738 2.977827 3.217062 13 H 4.969398 5.799887 3.813751 2.762955 3.608015 14 H 5.822060 6.559029 4.404688 3.486695 4.238984 15 H 2.085450 2.392653 3.501234 4.051121 4.102445 16 H 2.100996 3.041020 2.821488 2.668026 3.568581 6 7 8 9 10 6 H 0.000000 7 H 3.052327 0.000000 8 H 2.504595 1.754511 0.000000 9 C 2.714960 2.137086 2.133570 0.000000 10 H 2.629764 3.072635 2.515698 1.076937 0.000000 11 C 3.877681 2.632440 3.220104 1.316038 2.072710 12 C 3.217568 2.933380 2.896453 4.469202 4.965690 13 H 4.411907 2.443846 3.543360 2.092374 3.042234 14 H 4.583833 3.703092 4.120865 2.091668 2.416191 15 H 4.101529 3.950940 3.913207 5.541654 6.014705 16 H 3.572944 2.445804 2.406513 4.162558 4.753399 11 12 13 14 15 11 C 0.000000 12 C 5.385134 0.000000 13 H 1.074610 5.334695 0.000000 14 H 1.073369 6.411110 1.824828 0.000000 15 H 6.445026 1.073416 6.347957 7.476135 0.000000 16 H 4.998186 1.072649 4.880997 6.042896 1.819844 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 -1.998340 -0.461445 -0.181799 2 1 0 -2.638294 -1.290702 -0.431538 3 6 0 -0.531247 -0.816552 -0.076253 4 6 0 0.403779 0.357904 0.283474 5 1 0 -0.205160 -1.242366 -1.021225 6 1 0 -0.419533 -1.600667 0.669297 7 1 0 0.330026 1.127486 -0.476146 8 1 0 0.083764 0.788473 1.227596 9 6 0 1.834136 -0.110387 0.402752 10 1 0 2.029914 -0.805442 1.201728 11 6 0 2.813089 0.256979 -0.396404 12 6 0 -2.537160 0.726420 -0.003804 13 1 0 2.656004 0.948078 -1.204176 14 1 0 3.812650 -0.115138 -0.275876 15 1 0 -3.595278 0.877452 -0.102787 16 1 0 -1.959637 1.595310 0.245338 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5488674 1.5419488 1.4521445 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50329 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31641 0.33334 0.34889 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97534 0.99315 1.03591 1.07128 Alpha virt. eigenvalues -- 1.07810 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39778 1.40967 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49761 1.62178 1.63101 1.67515 Alpha virt. eigenvalues -- 1.73417 1.76179 1.99738 2.08582 2.22872 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243220 0.403691 0.270210 -0.065705 -0.046844 -0.048994 2 H 0.403691 0.461659 -0.041555 0.002252 -0.000704 -0.000779 3 C 0.270210 -0.041555 5.454874 0.243074 0.381414 0.384059 4 C -0.065705 0.002252 0.243074 5.442586 -0.043916 -0.044982 5 H -0.046844 -0.000704 0.381414 -0.043916 0.503667 -0.027955 6 H -0.048994 -0.000779 0.384059 -0.044982 -0.027955 0.515708 7 H -0.000166 -0.000008 -0.042664 0.391872 -0.002019 0.003087 8 H 0.000400 -0.000012 -0.049087 0.385756 0.003378 -0.001964 9 C 0.003910 -0.000037 -0.087229 0.281990 0.000278 -0.000282 10 H -0.000039 0.000000 -0.000212 -0.040224 0.000202 0.001522 11 C -0.000027 0.000000 0.000866 -0.080895 0.000936 0.000221 12 C 0.546098 -0.044306 -0.070856 -0.005000 0.000890 0.001087 13 H -0.000002 0.000000 0.000070 -0.001942 0.000070 0.000004 14 H 0.000001 0.000000 -0.000070 0.002644 -0.000011 0.000000 15 H -0.051177 -0.002687 0.002538 0.000052 -0.000050 -0.000052 16 H -0.051095 0.002226 -0.002891 0.000924 0.000057 0.000055 7 8 9 10 11 12 1 C -0.000166 0.000400 0.003910 -0.000039 -0.000027 0.546098 2 H -0.000008 -0.000012 -0.000037 0.000000 0.000000 -0.044306 3 C -0.042664 -0.049087 -0.087229 -0.000212 0.000866 -0.070856 4 C 0.391872 0.385756 0.281990 -0.040224 -0.080895 -0.005000 5 H -0.002019 0.003378 0.000278 0.000202 0.000936 0.000890 6 H 0.003087 -0.001964 -0.000282 0.001522 0.000221 0.001087 7 H 0.492991 -0.024289 -0.048439 0.002179 0.001750 0.000925 8 H -0.024289 0.505933 -0.046795 -0.000627 0.001044 0.000794 9 C -0.048439 -0.046795 5.262783 0.398013 0.545341 -0.000019 10 H 0.002179 -0.000627 0.398013 0.459677 -0.041034 0.000000 11 C 0.001750 0.001044 0.545341 -0.041034 5.195995 0.000000 12 C 0.000925 0.000794 -0.000019 0.000000 0.000000 5.208908 13 H 0.002215 0.000060 -0.054690 0.002308 0.399762 0.000000 14 H 0.000056 -0.000061 -0.051233 -0.002104 0.395944 0.000000 15 H -0.000016 -0.000017 0.000000 0.000000 0.000000 0.397239 16 H 0.000386 0.000507 0.000034 0.000000 -0.000001 0.398958 13 14 15 16 1 C -0.000002 0.000001 -0.051177 -0.051095 2 H 0.000000 0.000000 -0.002687 0.002226 3 C 0.000070 -0.000070 0.002538 -0.002891 4 C -0.001942 0.002644 0.000052 0.000924 5 H 0.000070 -0.000011 -0.000050 0.000057 6 H 0.000004 0.000000 -0.000052 0.000055 7 H 0.002215 0.000056 -0.000016 0.000386 8 H 0.000060 -0.000061 -0.000017 0.000507 9 C -0.054690 -0.051233 0.000000 0.000034 10 H 0.002308 -0.002104 0.000000 0.000000 11 C 0.399762 0.395944 0.000000 -0.000001 12 C 0.000000 0.000000 0.397239 0.398958 13 H 0.468381 -0.021590 0.000000 0.000000 14 H -0.021590 0.466398 0.000000 0.000000 15 H 0.000000 0.000000 0.465275 -0.022204 16 H 0.000000 0.000000 -0.022204 0.464370 Mulliken charges: 1 1 C -0.203481 2 H 0.220260 3 C -0.442539 4 C -0.468485 5 H 0.230606 6 H 0.219266 7 H 0.222140 8 H 0.224982 9 C -0.203624 10 H 0.220338 11 C -0.419901 12 C -0.434716 13 H 0.205356 14 H 0.210027 15 H 0.211098 16 H 0.208674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016779 3 C 0.007333 4 C -0.021364 9 C 0.016714 11 C -0.004518 12 C -0.014945 Electronic spatial extent (au): = 851.0076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= -0.2909 Z= 0.0435 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1413 ZZ= -40.2044 XY= -0.2803 XZ= 0.0044 YZ= -0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.7785 ZZ= -1.2846 XY= -0.2803 XZ= 0.0044 YZ= -0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5950 YYY= -0.0921 ZZZ= 0.7309 XYY= -4.5081 XXY= -2.5061 XXZ= -3.7591 XZZ= 4.2698 YZZ= -0.6310 YYZ= -0.0364 XYZ= -5.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0098 YYYY= -142.4357 ZZZZ= -81.5442 XXXY= -13.2874 XXXZ= -0.6375 YYYX= -0.3545 YYYZ= -1.4698 ZZZX= -1.0811 ZZZY= -1.8011 XXYY= -182.6128 XXZZ= -185.1241 YYZZ= -35.7205 XXYZ= -5.6823 YYXZ= -0.7696 ZZXY= 1.9130 N-N= 2.153696343754D+02 E-N=-9.689067006189D+02 KE= 2.312797753991D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||app3||0,1|C,2.0513570159,-0.9033 03075,-0.0276103397|H,2.8556929097,-1.1232307324,0.6537504112|C,0.7307 62384,-0.5985516602,0.6452623164|C,-0.4368033117,-0.2827791212,-0.3139 570798|H,0.8661221371,0.2453404051,1.3161910641|H,0.4583344724,-1.4469 060498,1.2691536946|H,-0.1912076561,0.5871101928,-0.9120317903|H,-0.57 8072602,-1.1225422654,-0.9877570676|C,-1.7121957804,-0.0339196709,0.45 47354079|H,-2.095282239,-0.8773962051,1.0039036639|C,-2.3470562276,1.1 178808941,0.5023011793|C,2.2919074657,-0.919859801,-1.321787368|H,-1.9 951190567,1.9812994716,-0.0319610488|H,-3.2459723172,1.2460158731,1.07 47103697|H,3.2691718903,-1.1479470102,-1.7027750392|H,1.5385383255,-0. 7096704154,-2.0558384837||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6 909706|RMSD=8.294e-009|RMSF=5.172e-006|Dipole=0.0207452,-0.0505583,0.1 02583|Quadrupole=0.0505591,-0.4158334,0.3652743,-0.4276346,-0.4966484, -0.7420351|PG=C01 [X(C6H10)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:45:26 2013.