Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6128. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ gauche3-631g ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.27576 -0.96984 -0.13308 C 1.69694 0.13535 0.28714 H 2.04319 -1.40239 -1.08876 H 3.0073 -1.48634 0.45885 H 1.9557 0.53934 1.25168 C 0.65964 0.91666 -0.48198 C -0.70276 0.95814 0.26249 C -1.35249 -0.40207 0.31748 C -2.53753 -0.6836 -0.18164 H -2.95465 -1.67113 -0.12517 H -3.14208 0.06097 -0.66674 H -0.77328 -1.17378 0.79155 H -0.53622 1.32613 1.27187 H -1.36285 1.65945 -0.23582 H 1.01012 1.93662 -0.61528 H 0.51546 0.48335 -1.4647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,4) 1.0735 estimate D2E/DX2 ! ! R4 R(2,5) 1.0773 estimate D2E/DX2 ! ! R5 R(2,6) 1.5093 estimate D2E/DX2 ! ! R6 R(6,7) 1.5531 estimate D2E/DX2 ! ! R7 R(6,15) 1.0867 estimate D2E/DX2 ! ! R8 R(6,16) 1.0836 estimate D2E/DX2 ! ! R9 R(7,8) 1.5084 estimate D2E/DX2 ! ! R10 R(7,13) 1.0872 estimate D2E/DX2 ! ! R11 R(7,14) 1.0844 estimate D2E/DX2 ! ! R12 R(8,9) 1.3163 estimate D2E/DX2 ! ! R13 R(8,12) 1.0751 estimate D2E/DX2 ! ! R14 R(9,10) 1.0735 estimate D2E/DX2 ! ! R15 R(9,11) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7831 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8407 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.376 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6714 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.0365 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2914 estimate D2E/DX2 ! ! A7 A(2,6,7) 111.8664 estimate D2E/DX2 ! ! A8 A(2,6,15) 109.069 estimate D2E/DX2 ! ! A9 A(2,6,16) 110.2781 estimate D2E/DX2 ! ! A10 A(7,6,15) 108.4604 estimate D2E/DX2 ! ! A11 A(7,6,16) 109.1884 estimate D2E/DX2 ! ! A12 A(15,6,16) 107.8774 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.7919 estimate D2E/DX2 ! ! A14 A(6,7,13) 108.6447 estimate D2E/DX2 ! ! A15 A(6,7,14) 109.3284 estimate D2E/DX2 ! ! A16 A(8,7,13) 109.7156 estimate D2E/DX2 ! ! A17 A(8,7,14) 109.7399 estimate D2E/DX2 ! ! A18 A(13,7,14) 107.5171 estimate D2E/DX2 ! ! A19 A(7,8,9) 124.5283 estimate D2E/DX2 ! ! A20 A(7,8,12) 115.5503 estimate D2E/DX2 ! ! A21 A(9,8,12) 119.9152 estimate D2E/DX2 ! ! A22 A(8,9,10) 121.7771 estimate D2E/DX2 ! ! A23 A(8,9,11) 121.9618 estimate D2E/DX2 ! ! A24 A(10,9,11) 116.2611 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9907 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.3189 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1748 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.8465 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 117.1971 estimate D2E/DX2 ! ! D6 D(1,2,6,15) -122.8206 estimate D2E/DX2 ! ! D7 D(1,2,6,16) -4.5273 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -62.4874 estimate D2E/DX2 ! ! D9 D(5,2,6,15) 57.4949 estimate D2E/DX2 ! ! D10 D(5,2,6,16) 175.7882 estimate D2E/DX2 ! ! D11 D(2,6,7,8) -67.6558 estimate D2E/DX2 ! ! D12 D(2,6,7,13) 53.5649 estimate D2E/DX2 ! ! D13 D(2,6,7,14) 170.6285 estimate D2E/DX2 ! ! D14 D(15,6,7,8) 172.006 estimate D2E/DX2 ! ! D15 D(15,6,7,13) -66.7733 estimate D2E/DX2 ! ! D16 D(15,6,7,14) 50.2904 estimate D2E/DX2 ! ! D17 D(16,6,7,8) 54.6931 estimate D2E/DX2 ! ! D18 D(16,6,7,13) 175.9138 estimate D2E/DX2 ! ! D19 D(16,6,7,14) -67.0225 estimate D2E/DX2 ! ! D20 D(6,7,8,9) -120.8121 estimate D2E/DX2 ! ! D21 D(6,7,8,12) 58.2739 estimate D2E/DX2 ! ! D22 D(13,7,8,9) 118.5894 estimate D2E/DX2 ! ! D23 D(13,7,8,12) -62.3246 estimate D2E/DX2 ! ! D24 D(14,7,8,9) 0.6662 estimate D2E/DX2 ! ! D25 D(14,7,8,12) 179.7521 estimate D2E/DX2 ! ! D26 D(7,8,9,10) 179.4524 estimate D2E/DX2 ! ! D27 D(7,8,9,11) -0.6365 estimate D2E/DX2 ! ! D28 D(12,8,9,10) 0.4038 estimate D2E/DX2 ! ! D29 D(12,8,9,11) -179.685 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.275758 -0.969843 -0.133077 2 6 0 1.696943 0.135354 0.287144 3 1 0 2.043187 -1.402391 -1.088760 4 1 0 3.007299 -1.486344 0.458845 5 1 0 1.955702 0.539343 1.251685 6 6 0 0.659636 0.916657 -0.481984 7 6 0 -0.702764 0.958140 0.262490 8 6 0 -1.352494 -0.402074 0.317481 9 6 0 -2.537530 -0.683603 -0.181636 10 1 0 -2.954650 -1.671126 -0.125171 11 1 0 -3.142078 0.060968 -0.666736 12 1 0 -0.773282 -1.173779 0.791548 13 1 0 -0.536216 1.326126 1.271870 14 1 0 -1.362847 1.659447 -0.235816 15 1 0 1.010124 1.936619 -0.615277 16 1 0 0.515463 0.483349 -1.464696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074485 2.092285 0.000000 4 H 1.073452 2.091989 1.825279 0.000000 5 H 2.073075 1.077266 3.042313 2.416166 0.000000 6 C 2.508479 1.509304 2.767739 3.488710 2.197217 7 C 3.570039 2.536962 3.865001 4.447316 2.867288 8 C 3.699943 3.096581 3.809042 4.494822 3.564150 9 C 4.822037 4.338342 4.724670 5.639126 4.872283 10 H 5.277218 5.007064 5.096970 5.993334 5.558188 11 H 5.540786 4.932702 5.404304 6.440182 5.467773 12 H 3.192674 2.840822 3.394160 3.808042 3.254823 13 H 3.892627 2.715626 4.435166 4.596466 2.613253 14 H 4.490341 3.458130 4.658695 5.429248 3.805267 15 H 3.206535 2.128530 3.527095 4.105986 2.516356 16 H 2.642653 2.141481 2.455868 3.713347 3.075085 6 7 8 9 10 6 C 0.000000 7 C 1.553092 0.000000 8 C 2.535126 1.508428 0.000000 9 C 3.587884 2.501786 1.316316 0.000000 10 H 4.459484 3.483433 2.091252 1.073489 0.000000 11 H 3.901201 2.760187 2.094207 1.074796 1.824437 12 H 2.836382 2.197715 1.075060 2.073628 2.417869 13 H 2.161881 1.087198 2.136314 3.186997 4.096835 14 H 2.168588 1.084366 2.134505 2.621583 3.693073 15 H 1.086707 2.159139 3.452750 4.431643 5.382885 16 H 1.083635 2.166258 2.729358 3.511238 4.298578 11 12 13 14 15 11 H 0.000000 12 H 3.043417 0.000000 13 H 3.485589 2.556645 0.000000 14 H 2.430327 3.070868 1.751438 0.000000 15 H 4.556478 3.851529 2.514993 2.419050 0.000000 16 H 3.767327 3.081814 3.050425 2.534048 1.754479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275758 -0.969843 0.133077 2 6 0 -1.696943 0.135354 -0.287144 3 1 0 -2.043187 -1.402391 1.088760 4 1 0 -3.007299 -1.486344 -0.458845 5 1 0 -1.955702 0.539343 -1.251685 6 6 0 -0.659636 0.916657 0.481984 7 6 0 0.702764 0.958140 -0.262490 8 6 0 1.352494 -0.402074 -0.317481 9 6 0 2.537530 -0.683603 0.181636 10 1 0 2.954650 -1.671126 0.125171 11 1 0 3.142078 0.060968 0.666736 12 1 0 0.773282 -1.173779 -0.791548 13 1 0 0.536216 1.326126 -1.271870 14 1 0 1.362847 1.659447 0.235816 15 1 0 -1.010124 1.936619 0.615277 16 1 0 -0.515463 0.483349 1.464696 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062077 1.9304243 1.6597326 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6659123139 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609144110 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18375 -10.18343 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16751 -0.81075 -0.76793 -0.71255 -0.63089 Alpha occ. eigenvalues -- -0.56118 -0.54628 -0.47255 -0.46007 -0.43074 Alpha occ. eigenvalues -- -0.42871 -0.39134 -0.36966 -0.36084 -0.33494 Alpha occ. eigenvalues -- -0.32698 -0.26017 -0.24721 Alpha virt. eigenvalues -- 0.02291 0.03387 0.11777 0.13006 0.13411 Alpha virt. eigenvalues -- 0.13829 0.15498 0.17748 0.18531 0.19423 Alpha virt. eigenvalues -- 0.19711 0.20484 0.23486 0.29614 0.30830 Alpha virt. eigenvalues -- 0.37472 0.38057 0.49147 0.49634 0.52747 Alpha virt. eigenvalues -- 0.53626 0.55806 0.58053 0.61915 0.63037 Alpha virt. eigenvalues -- 0.64234 0.66514 0.68013 0.69391 0.70684 Alpha virt. eigenvalues -- 0.72684 0.76251 0.84175 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87219 0.89830 0.90788 0.93344 0.94098 Alpha virt. eigenvalues -- 0.94856 0.98075 0.99093 1.00418 1.07887 Alpha virt. eigenvalues -- 1.14620 1.15600 1.24297 1.28947 1.39085 Alpha virt. eigenvalues -- 1.42136 1.48840 1.51414 1.57832 1.63362 Alpha virt. eigenvalues -- 1.68713 1.71517 1.81140 1.85471 1.87409 Alpha virt. eigenvalues -- 1.89785 1.96318 1.99664 2.00364 2.06599 Alpha virt. eigenvalues -- 2.10223 2.19127 2.20761 2.25226 2.25896 Alpha virt. eigenvalues -- 2.35250 2.38445 2.44550 2.50470 2.51706 Alpha virt. eigenvalues -- 2.58196 2.62394 2.79505 2.80842 2.89540 Alpha virt. eigenvalues -- 2.91160 4.12434 4.14804 4.19065 4.34170 Alpha virt. eigenvalues -- 4.42720 4.50700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994767 0.694993 0.370984 0.365885 -0.049100 -0.035691 2 C 0.694993 4.755267 -0.034595 -0.025159 0.368509 0.403849 3 H 0.370984 -0.034595 0.570923 -0.045458 0.006637 -0.013594 4 H 0.365885 -0.025159 -0.045458 0.571039 -0.009060 0.005512 5 H -0.049100 0.368509 0.006637 -0.009060 0.612325 -0.058926 6 C -0.035691 0.403849 -0.013594 0.005512 -0.058926 5.050752 7 C -0.002058 -0.047664 0.000265 -0.000137 -0.001324 0.346157 8 C 0.000259 -0.004692 0.000060 -0.000036 -0.000469 -0.047694 9 C 0.000183 0.000239 -0.000015 0.000001 -0.000012 -0.001645 10 H 0.000003 0.000003 0.000000 0.000000 0.000000 -0.000131 11 H -0.000002 0.000010 0.000000 0.000000 0.000000 0.000169 12 H 0.002910 0.008761 0.000088 0.000047 0.000161 -0.003624 13 H 0.000288 -0.005787 0.000030 0.000003 0.004518 -0.045324 14 H -0.000089 0.004441 -0.000010 0.000004 -0.000073 -0.029120 15 H 0.001385 -0.033334 0.000179 -0.000230 -0.002280 0.360662 16 H -0.006638 -0.038795 0.006952 0.000056 0.005511 0.367775 7 8 9 10 11 12 1 C -0.002058 0.000259 0.000183 0.000003 -0.000002 0.002910 2 C -0.047664 -0.004692 0.000239 0.000003 0.000010 0.008761 3 H 0.000265 0.000060 -0.000015 0.000000 0.000000 0.000088 4 H -0.000137 -0.000036 0.000001 0.000000 0.000000 0.000047 5 H -0.001324 -0.000469 -0.000012 0.000000 0.000000 0.000161 6 C 0.346157 -0.047694 -0.001645 -0.000131 0.000169 -0.003624 7 C 5.064331 0.398320 -0.034992 0.005517 -0.013638 -0.059318 8 C 0.398320 4.759301 0.696107 -0.026530 -0.034571 0.368325 9 C -0.034992 0.696107 4.997289 0.368019 0.369148 -0.046924 10 H 0.005517 -0.026530 0.368019 0.571589 -0.046153 -0.008496 11 H -0.013638 -0.034571 0.369148 -0.046153 0.578646 0.006398 12 H -0.059318 0.368325 -0.046924 -0.008496 0.006398 0.593130 13 H 0.367096 -0.035595 0.000536 -0.000235 0.000220 -0.001238 14 H 0.364094 -0.039358 -0.006401 0.000043 0.007407 0.005615 15 H -0.036945 0.005494 -0.000020 0.000004 -0.000019 0.000069 16 H -0.036830 -0.002367 0.001740 -0.000062 0.000071 0.000063 13 14 15 16 1 C 0.000288 -0.000089 0.001385 -0.006638 2 C -0.005787 0.004441 -0.033334 -0.038795 3 H 0.000030 -0.000010 0.000179 0.006952 4 H 0.000003 0.000004 -0.000230 0.000056 5 H 0.004518 -0.000073 -0.002280 0.005511 6 C -0.045324 -0.029120 0.360662 0.367775 7 C 0.367096 0.364094 -0.036945 -0.036830 8 C -0.035595 -0.039358 0.005494 -0.002367 9 C 0.000536 -0.006401 -0.000020 0.001740 10 H -0.000235 0.000043 0.000004 -0.000062 11 H 0.000220 0.007407 -0.000019 0.000071 12 H -0.001238 0.005615 0.000069 0.000063 13 H 0.601770 -0.034826 -0.001915 0.005886 14 H -0.034826 0.594747 -0.003789 -0.002015 15 H -0.001915 -0.003789 0.600804 -0.033932 16 H 0.005886 -0.002015 -0.033932 0.585872 Mulliken charges: 1 1 C -0.338078 2 C -0.046045 3 H 0.137554 4 H 0.137534 5 H 0.123583 6 C -0.299125 7 C -0.312873 8 C -0.036553 9 C -0.343253 10 H 0.136428 11 H 0.132313 12 H 0.134033 13 H 0.144573 14 H 0.139330 15 H 0.143866 16 H 0.146713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062990 2 C 0.077538 6 C -0.008546 7 C -0.028970 8 C 0.097479 9 C -0.074512 Electronic spatial extent (au): = 769.8148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1661 Y= 0.3532 Z= -0.0792 Tot= 0.3983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0791 YY= -36.6576 ZZ= -38.0387 XY= 0.6047 XZ= 1.6766 YZ= -0.1250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1540 YY= 1.2675 ZZ= -0.1136 XY= 0.6047 XZ= 1.6766 YZ= -0.1250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8451 YYY= -0.1046 ZZZ= -0.2199 XYY= 0.1613 XXY= -3.5179 XXZ= 0.5142 XZZ= -3.2133 YZZ= 0.7169 YYZ= 0.0051 XYZ= 1.4431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9177 YYYY= -213.7310 ZZZZ= -91.2169 XXXY= 8.4076 XXXZ= 23.9216 YYYX= -3.4390 YYYZ= 1.1521 ZZZX= 1.3450 ZZZY= -2.0950 XXYY= -149.1107 XXZZ= -142.7199 YYZZ= -51.2207 XXYZ= 1.4469 YYXZ= -0.2785 ZZXY= 2.7067 N-N= 2.176659123139D+02 E-N=-9.775678496059D+02 KE= 2.325029658615D+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 0.005891379 -0.009890751 -0.002436663 2 6 -0.011834984 0.015354906 -0.005810437 3 1 -0.002137076 -0.003920440 -0.008880601 4 1 0.006854745 -0.005001145 0.005374587 5 1 0.002553859 0.003476619 0.009325590 6 6 -0.001337088 -0.004696197 0.013221774 7 6 0.004384725 -0.010864598 -0.006596116 8 6 0.012388975 0.014974682 0.004298611 9 6 -0.010217070 -0.003770721 -0.004014523 10 1 -0.004104811 -0.009177761 0.000382219 11 1 -0.005573916 0.007003131 -0.004468977 12 1 0.005345711 -0.007818194 0.004535806 13 1 0.001074243 0.003626084 0.007640442 14 1 -0.005191779 0.005628554 -0.003075077 15 1 0.002347928 0.007882676 -0.001618101 16 1 -0.000444840 -0.002806845 -0.007878535 ------------------------------------------------------------------- Cartesian Forces: Max 0.015354906 RMS 0.007006645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022354885 RMS 0.005360548 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 0.00643 0.00654 0.01712 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04154 Eigenvalues --- 0.04156 0.05423 0.05439 0.09173 0.09182 Eigenvalues --- 0.12728 0.12729 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27390 0.31421 0.31509 Eigenvalues --- 0.35138 0.35196 0.35472 0.35559 0.36327 Eigenvalues --- 0.36598 0.36631 0.36669 0.36793 0.36797 Eigenvalues --- 0.62821 0.62858 RFO step: Lambda=-4.38395494D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03799997 RMS(Int)= 0.00019915 Iteration 2 RMS(Cart)= 0.00033364 RMS(Int)= 0.00002512 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48775 0.02235 0.00000 0.03534 0.03534 2.52309 R2 2.03048 0.00994 0.00000 0.02679 0.02679 2.05727 R3 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R4 2.03574 0.01027 0.00000 0.02792 0.02792 2.06366 R5 2.85217 -0.00034 0.00000 -0.00107 -0.00107 2.85111 R6 2.93492 0.00103 0.00000 0.00371 0.00371 2.93863 R7 2.05358 0.00835 0.00000 0.02344 0.02344 2.07702 R8 2.04777 0.00833 0.00000 0.02313 0.02313 2.07091 R9 2.85051 -0.00013 0.00000 -0.00041 -0.00041 2.85010 R10 2.05451 0.00849 0.00000 0.02385 0.02385 2.07836 R11 2.04916 0.00821 0.00000 0.02287 0.02287 2.07203 R12 2.48748 0.02225 0.00000 0.03516 0.03516 2.52263 R13 2.03157 0.01049 0.00000 0.02833 0.02833 2.05990 R14 2.02860 0.01006 0.00000 0.02702 0.02702 2.05562 R15 2.03107 0.01000 0.00000 0.02698 0.02698 2.05805 A1 2.12552 -0.00024 0.00000 -0.00145 -0.00145 2.12406 A2 2.12652 0.00036 0.00000 0.00218 0.00218 2.12870 A3 2.03114 -0.00012 0.00000 -0.00073 -0.00073 2.03041 A4 2.08866 -0.00122 0.00000 -0.00603 -0.00604 2.08262 A5 2.18230 0.00172 0.00000 0.00766 0.00765 2.18995 A6 2.01221 -0.00050 0.00000 -0.00163 -0.00163 2.01058 A7 1.95244 0.00428 0.00000 0.02217 0.02212 1.97456 A8 1.90361 -0.00089 0.00000 -0.00247 -0.00245 1.90116 A9 1.92472 -0.00159 0.00000 -0.00492 -0.00504 1.91968 A10 1.89299 -0.00153 0.00000 -0.00806 -0.00808 1.88492 A11 1.90570 -0.00053 0.00000 0.00203 0.00198 1.90767 A12 1.88282 0.00013 0.00000 -0.00997 -0.01000 1.87282 A13 1.95114 0.00425 0.00000 0.02220 0.02216 1.97329 A14 1.89621 -0.00131 0.00000 -0.00532 -0.00537 1.89084 A15 1.90814 -0.00084 0.00000 -0.00167 -0.00171 1.90643 A16 1.91490 -0.00094 0.00000 -0.00123 -0.00125 1.91365 A17 1.91532 -0.00140 0.00000 -0.00460 -0.00466 1.91066 A18 1.87653 0.00009 0.00000 -0.01067 -0.01071 1.86582 A19 2.17343 0.00130 0.00000 0.00581 0.00581 2.17924 A20 2.01673 -0.00022 0.00000 -0.00026 -0.00026 2.01647 A21 2.09291 -0.00109 0.00000 -0.00556 -0.00556 2.08735 A22 2.12541 0.00041 0.00000 0.00247 0.00247 2.12788 A23 2.12863 -0.00030 0.00000 -0.00182 -0.00182 2.12682 A24 2.02914 -0.00011 0.00000 -0.00065 -0.00065 2.02849 D1 3.14143 0.00003 0.00000 0.00035 0.00035 -3.14140 D2 0.00557 0.00009 0.00000 0.00305 0.00305 0.00862 D3 -0.00305 -0.00002 0.00000 -0.00106 -0.00106 -0.00411 D4 -3.13891 0.00004 0.00000 0.00164 0.00164 -3.13727 D5 2.04548 0.00038 0.00000 0.01146 0.01144 2.05692 D6 -2.14362 0.00057 0.00000 0.01374 0.01374 -2.12989 D7 -0.07902 -0.00075 0.00000 -0.00282 -0.00281 -0.08182 D8 -1.09061 0.00044 0.00000 0.01407 0.01406 -1.07655 D9 1.00348 0.00063 0.00000 0.01635 0.01635 1.01983 D10 3.06808 -0.00070 0.00000 -0.00021 -0.00019 3.06789 D11 -1.18082 -0.00004 0.00000 -0.00134 -0.00137 -1.18219 D12 0.93488 0.00061 0.00000 0.00769 0.00764 0.94253 D13 2.97803 -0.00049 0.00000 -0.00903 -0.00907 2.96896 D14 3.00207 -0.00058 0.00000 -0.00673 -0.00670 2.99537 D15 -1.16541 0.00007 0.00000 0.00230 0.00231 -1.16311 D16 0.87773 -0.00103 0.00000 -0.01442 -0.01441 0.86332 D17 0.95458 0.00043 0.00000 0.00860 0.00864 0.96322 D18 3.07028 0.00108 0.00000 0.01764 0.01765 3.08793 D19 -1.16976 -0.00002 0.00000 0.00092 0.00094 -1.16882 D20 -2.10857 -0.00009 0.00000 -0.00068 -0.00067 -2.10923 D21 1.01707 -0.00012 0.00000 -0.00191 -0.00189 1.01518 D22 2.06978 -0.00058 0.00000 -0.00765 -0.00766 2.06212 D23 -1.08777 -0.00061 0.00000 -0.00887 -0.00888 -1.09666 D24 0.01163 0.00071 0.00000 0.00882 0.00881 0.02044 D25 3.13727 0.00068 0.00000 0.00759 0.00759 -3.13833 D26 3.13203 -0.00003 0.00000 -0.00124 -0.00124 3.13079 D27 -0.01111 -0.00004 0.00000 -0.00148 -0.00148 -0.01259 D28 0.00705 -0.00001 0.00000 -0.00002 -0.00002 0.00703 D29 -3.13610 -0.00002 0.00000 -0.00026 -0.00026 -3.13636 Item Value Threshold Converged? Maximum Force 0.022355 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136323 0.001800 NO RMS Displacement 0.038139 0.001200 NO Predicted change in Energy=-2.219723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329136 -0.969278 -0.144013 2 6 0 1.717156 0.136599 0.286305 3 1 0 2.106016 -1.405049 -1.116383 4 1 0 3.079438 -1.481927 0.453794 5 1 0 1.971005 0.540591 1.268602 6 6 0 0.664453 0.906383 -0.472343 7 6 0 -0.707578 0.947727 0.258425 8 6 0 -1.381595 -0.399781 0.326376 9 6 0 -2.584690 -0.677605 -0.180958 10 1 0 -3.021996 -1.671301 -0.113069 11 1 0 -3.184631 0.078787 -0.684968 12 1 0 -0.810389 -1.186563 0.819240 13 1 0 -0.546095 1.332099 1.276161 14 1 0 -1.366655 1.660827 -0.250841 15 1 0 1.008229 1.941483 -0.608126 16 1 0 0.530448 0.473852 -1.470292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335162 0.000000 3 H 1.088661 2.120241 0.000000 4 H 1.087720 2.122144 1.849031 0.000000 5 H 2.098438 1.092043 3.080892 2.446040 0.000000 6 C 2.529244 1.508740 2.799216 3.520498 2.207209 7 C 3.613654 2.556959 3.916882 4.503652 2.891544 8 C 3.783533 3.145086 3.905835 4.592178 3.607218 9 C 4.922614 4.403083 4.838070 5.756058 4.933517 10 H 5.397074 5.087982 5.232020 6.130636 5.633076 11 H 5.638502 4.997422 5.511700 6.555240 5.532657 12 H 3.291153 2.902285 3.507106 3.918105 3.304715 13 H 3.947174 2.744329 4.499993 4.662566 2.638624 14 H 4.537371 3.481621 4.712557 5.490096 3.834529 15 H 3.229973 2.135460 3.558473 4.139724 2.532103 16 H 2.660248 2.146543 2.477486 3.744934 3.095351 6 7 8 9 10 6 C 0.000000 7 C 1.555056 0.000000 8 C 2.555451 1.508210 0.000000 9 C 3.626411 2.521570 1.334920 0.000000 10 H 4.512587 3.514804 2.121506 1.087786 0.000000 11 H 3.942788 2.789416 2.121976 1.089074 1.848330 12 H 2.867711 2.209135 1.090053 2.099424 2.448545 13 H 2.168853 1.099820 2.144658 3.212160 4.132850 14 H 2.177991 1.096470 2.139979 2.637566 3.723199 15 H 1.099113 2.163897 3.473625 4.466672 5.435071 16 H 1.095876 2.178470 2.765350 3.562628 4.366187 11 12 13 14 15 11 H 0.000000 12 H 3.082333 0.000000 13 H 3.518336 2.573380 0.000000 14 H 2.448746 3.092270 1.764402 0.000000 15 H 4.588640 3.889655 2.517500 2.417952 0.000000 16 H 3.817673 3.129981 3.072220 2.548523 1.767921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331537 -0.964157 0.136661 2 6 0 -1.716588 0.141848 -0.289067 3 1 0 -2.111251 -1.403264 1.108176 4 1 0 -3.081564 -1.473593 -0.464231 5 1 0 -1.967643 0.549265 -1.270668 6 6 0 -0.664011 0.907364 0.474061 7 6 0 0.709604 0.948311 -0.253746 8 6 0 1.381225 -0.400257 -0.324354 9 6 0 2.582742 -0.681872 0.184626 10 1 0 3.018317 -1.676184 0.114654 11 1 0 3.183061 0.071869 0.692143 12 1 0 0.809561 -1.184477 -0.820757 13 1 0 0.550952 1.336039 -1.270653 14 1 0 1.368966 1.658634 0.259021 15 1 0 -1.006119 1.942699 0.612244 16 1 0 -0.532886 0.471588 1.470981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0436684 1.8630092 1.6131201 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5325155217 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001026 0.000632 0.000818 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259359 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0104 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 -0.000202595 0.000815358 0.000772284 2 6 -0.001078719 -0.000027056 -0.001910447 3 1 -0.000217155 0.000319100 0.000218280 4 1 -0.000282141 0.000541543 -0.000127625 5 1 0.000406262 -0.000644681 0.000227849 6 6 -0.000304550 -0.001562145 0.002810191 7 6 0.000595632 -0.002602841 -0.001951392 8 6 -0.000228827 0.002074836 -0.000400418 9 6 0.000972600 -0.000358392 0.000531724 10 1 0.000372224 0.000414283 0.000220797 11 1 0.000439161 0.000039786 0.000150458 12 1 -0.000414812 -0.000586977 -0.000154427 13 1 -0.000136298 0.000431644 0.000510801 14 1 0.000094046 0.000547468 0.000003481 15 1 -0.000090067 0.000434434 -0.000304735 16 1 0.000075240 0.000163640 -0.000596821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810191 RMS 0.000879708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002002079 RMS 0.000605395 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3630D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01709 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09394 Eigenvalues --- 0.12854 0.12885 0.15898 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21779 0.21976 Eigenvalues --- 0.22000 0.22010 0.27336 0.30920 0.31469 Eigenvalues --- 0.34849 0.35179 0.35424 0.35521 0.36321 Eigenvalues --- 0.36566 0.36645 0.36698 0.36795 0.37707 Eigenvalues --- 0.62840 0.66907 RFO step: Lambda=-1.01340019D-04 EMin= 2.29960981D-03 Quartic linear search produced a step of -0.02057. Iteration 1 RMS(Cart)= 0.01790390 RMS(Int)= 0.00012760 Iteration 2 RMS(Cart)= 0.00023254 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52309 -0.00199 -0.00073 -0.00161 -0.00233 2.52076 R2 2.05727 -0.00028 -0.00055 0.00038 -0.00017 2.05710 R3 2.05549 -0.00052 -0.00055 -0.00025 -0.00081 2.05468 R4 2.06366 0.00006 -0.00057 0.00133 0.00076 2.06442 R5 2.85111 -0.00189 0.00002 -0.00593 -0.00591 2.84520 R6 2.93863 -0.00200 -0.00008 -0.00700 -0.00708 2.93155 R7 2.07702 0.00042 -0.00048 0.00215 0.00166 2.07869 R8 2.07091 0.00047 -0.00048 0.00227 0.00179 2.07270 R9 2.85010 -0.00191 0.00001 -0.00594 -0.00593 2.84417 R10 2.07836 0.00060 -0.00049 0.00268 0.00219 2.08055 R11 2.07203 0.00030 -0.00047 0.00178 0.00131 2.07334 R12 2.52263 -0.00197 -0.00072 -0.00159 -0.00231 2.52032 R13 2.05990 0.00014 -0.00058 0.00156 0.00097 2.06088 R14 2.05562 -0.00051 -0.00056 -0.00023 -0.00079 2.05483 R15 2.05805 -0.00029 -0.00056 0.00037 -0.00019 2.05786 A1 2.12406 -0.00025 0.00003 -0.00162 -0.00159 2.12248 A2 2.12870 -0.00019 -0.00004 -0.00107 -0.00112 2.12758 A3 2.03041 0.00044 0.00002 0.00268 0.00269 2.03311 A4 2.08262 -0.00076 0.00012 -0.00496 -0.00483 2.07779 A5 2.18995 -0.00008 -0.00016 -0.00004 -0.00020 2.18976 A6 2.01058 0.00084 0.00003 0.00500 0.00504 2.01562 A7 1.97456 0.00031 -0.00046 0.00317 0.00271 1.97727 A8 1.90116 0.00016 0.00005 0.00178 0.00183 1.90299 A9 1.91968 -0.00015 0.00010 -0.00001 0.00009 1.91977 A10 1.88492 -0.00031 0.00017 -0.00270 -0.00254 1.88238 A11 1.90767 0.00010 -0.00004 0.00141 0.00137 1.90904 A12 1.87282 -0.00015 0.00021 -0.00409 -0.00389 1.86893 A13 1.97329 0.00043 -0.00046 0.00373 0.00327 1.97656 A14 1.89084 -0.00001 0.00011 -0.00100 -0.00088 1.88995 A15 1.90643 -0.00033 0.00004 -0.00129 -0.00127 1.90516 A16 1.91365 -0.00025 0.00003 -0.00192 -0.00190 1.91175 A17 1.91066 0.00025 0.00010 0.00400 0.00410 1.91476 A18 1.86582 -0.00012 0.00022 -0.00402 -0.00380 1.86202 A19 2.17924 -0.00001 -0.00012 0.00019 0.00007 2.17931 A20 2.01647 0.00074 0.00001 0.00452 0.00452 2.02099 A21 2.08735 -0.00073 0.00011 -0.00468 -0.00457 2.08278 A22 2.12788 -0.00013 -0.00005 -0.00070 -0.00075 2.12713 A23 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A24 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 D1 -3.14140 -0.00005 -0.00001 -0.00111 -0.00112 3.14066 D2 0.00862 -0.00007 -0.00006 -0.00238 -0.00244 0.00618 D3 -0.00411 -0.00012 0.00002 -0.00356 -0.00354 -0.00765 D4 -3.13727 -0.00015 -0.00003 -0.00482 -0.00485 3.14106 D5 2.05692 0.00017 -0.00024 0.01003 0.00980 2.06672 D6 -2.12989 0.00010 -0.00028 0.00989 0.00961 -2.12028 D7 -0.08182 -0.00008 0.00006 0.00598 0.00604 -0.07579 D8 -1.07655 0.00015 -0.00029 0.00886 0.00856 -1.06799 D9 1.01983 0.00008 -0.00034 0.00871 0.00837 1.02820 D10 3.06789 -0.00010 0.00000 0.00480 0.00480 3.07270 D11 -1.18219 0.00023 0.00003 0.02742 0.02744 -1.15474 D12 0.94253 0.00018 -0.00016 0.02671 0.02655 0.96907 D13 2.96896 -0.00014 0.00019 0.02068 0.02087 2.98983 D14 2.99537 0.00004 0.00014 0.02505 0.02518 3.02055 D15 -1.16311 -0.00001 -0.00005 0.02434 0.02429 -1.13882 D16 0.86332 -0.00034 0.00030 0.01831 0.01861 0.88194 D17 0.96322 0.00034 -0.00018 0.03064 0.03047 0.99368 D18 3.08793 0.00029 -0.00036 0.02993 0.02957 3.11750 D19 -1.16882 -0.00004 -0.00002 0.02391 0.02389 -1.14493 D20 -2.10923 -0.00004 0.00001 -0.00796 -0.00795 -2.11718 D21 1.01518 -0.00001 0.00004 -0.00612 -0.00609 1.00909 D22 2.06212 -0.00013 0.00016 -0.00782 -0.00766 2.05445 D23 -1.09666 -0.00011 0.00018 -0.00599 -0.00580 -1.10246 D24 0.02044 0.00002 -0.00018 -0.00417 -0.00435 0.01609 D25 -3.13833 0.00004 -0.00016 -0.00234 -0.00249 -3.14082 D26 3.13079 0.00014 0.00003 0.00471 0.00474 3.13553 D27 -0.01259 0.00006 0.00003 0.00209 0.00212 -0.01047 D28 0.00703 0.00010 0.00000 0.00272 0.00273 0.00976 D29 -3.13636 0.00002 0.00001 0.00010 0.00011 -3.13625 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.056896 0.001800 NO RMS Displacement 0.017881 0.001200 NO Predicted change in Energy=-5.234033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324227 -0.970384 -0.152054 2 6 0 1.707443 0.126927 0.289360 3 1 0 2.110718 -1.388962 -1.133989 4 1 0 3.069624 -1.490083 0.445022 5 1 0 1.953240 0.510483 1.282285 6 6 0 0.666699 0.908367 -0.467657 7 6 0 -0.709029 0.951133 0.247961 8 6 0 -1.377415 -0.394806 0.331321 9 6 0 -2.577658 -0.682610 -0.173977 10 1 0 -3.012843 -1.675578 -0.090302 11 1 0 -3.176853 0.066355 -0.689616 12 1 0 -0.808649 -1.176665 0.835844 13 1 0 -0.558301 1.350811 1.262699 14 1 0 -1.365042 1.658256 -0.274908 15 1 0 1.015160 1.944428 -0.590697 16 1 0 0.540931 0.489171 -1.473381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333927 0.000000 3 H 1.088573 2.118129 0.000000 4 H 1.087292 2.120022 1.850136 0.000000 5 H 2.094738 1.092444 3.077510 2.439178 0.000000 6 C 2.525215 1.505613 2.794084 3.515622 2.208121 7 C 3.612877 2.553500 3.916223 4.502954 2.889926 8 C 3.777181 3.128947 3.911847 4.581344 3.580103 9 C 4.910375 4.385444 4.837502 5.738203 4.906446 10 H 5.383812 5.066977 5.236631 6.108796 5.596859 11 H 5.623672 4.981807 5.502165 6.536695 5.513937 12 H 3.291414 2.885951 3.528174 3.910496 3.267080 13 H 3.962126 2.752976 4.513771 4.679863 2.648466 14 H 4.531617 3.479013 4.701539 5.486038 3.840993 15 H 3.225243 2.134729 3.550620 4.133934 2.538554 16 H 2.656380 2.144581 2.471195 3.740590 3.096574 6 7 8 9 10 6 C 0.000000 7 C 1.551311 0.000000 8 C 2.552455 1.505072 0.000000 9 C 3.625371 2.517723 1.333695 0.000000 10 H 4.512006 3.510213 2.119615 1.087369 0.000000 11 H 3.940957 2.784249 2.119660 1.088975 1.849434 12 H 2.867599 2.209764 1.090569 2.096002 2.442361 13 H 2.165759 1.100979 2.141399 3.205721 4.124854 14 H 2.174272 1.097163 2.140731 2.638235 3.723409 15 H 1.099994 2.159354 3.470814 4.470272 5.438717 16 H 1.096824 2.176884 2.778203 3.575908 4.385014 11 12 13 14 15 11 H 0.000000 12 H 3.079044 0.000000 13 H 3.509726 2.575464 0.000000 14 H 2.447201 3.095177 1.763403 0.000000 15 H 4.594553 3.886196 2.502646 2.418053 0.000000 16 H 3.822954 3.151015 3.071949 2.536894 1.766861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328259 -0.961669 0.143690 2 6 0 -1.706364 0.133266 -0.296451 3 1 0 -2.120237 -1.379590 1.127082 4 1 0 -3.072571 -1.479970 -0.455949 5 1 0 -1.946728 0.516246 -1.290928 6 6 0 -0.666640 0.912654 0.464075 7 6 0 0.712300 0.950483 -0.245613 8 6 0 1.377111 -0.397505 -0.324336 9 6 0 2.574304 -0.688148 0.186542 10 1 0 3.006948 -1.682486 0.106037 11 1 0 3.173438 0.059738 0.703815 12 1 0 0.808261 -1.178359 -0.830319 13 1 0 0.567146 1.349279 -1.261510 14 1 0 1.368099 1.656371 0.279190 15 1 0 -1.012607 1.949885 0.584266 16 1 0 -0.546463 0.494401 1.470874 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0288330 1.8724546 1.6193567 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7953373772 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001940 0.000754 0.000359 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319699 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 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 0.000235483 -0.000040227 0.000032743 2 6 -0.000126774 0.000265922 -0.000345893 3 1 -0.000026768 0.000090034 0.000190353 4 1 -0.000186157 0.000174367 -0.000092154 5 1 0.000043289 -0.000248306 -0.000051796 6 6 -0.000155517 -0.000205437 0.000721265 7 6 0.000313616 -0.000637527 -0.000406618 8 6 -0.000085888 0.000480012 0.000008008 9 6 -0.000176502 -0.000226963 0.000078743 10 1 0.000136113 0.000228080 0.000028703 11 1 0.000179563 -0.000105205 0.000055497 12 1 -0.000200141 0.000021398 -0.000187238 13 1 -0.000105262 0.000153112 0.000063804 14 1 0.000058262 -0.000012241 0.000108652 15 1 0.000013426 -0.000001260 -0.000175222 16 1 0.000083257 0.000064242 -0.000028848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721265 RMS 0.000219986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571692 RMS 0.000156857 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-05 DEPred=-5.23D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 5.6558D-01 2.4856D-01 Trust test= 1.15D+00 RLast= 8.29D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00605 0.00652 0.01702 0.01710 Eigenvalues --- 0.03145 0.03195 0.03195 0.03208 0.03958 Eigenvalues --- 0.04048 0.04887 0.05394 0.09411 0.09471 Eigenvalues --- 0.12761 0.12940 0.14512 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20742 0.21971 Eigenvalues --- 0.22001 0.22023 0.27794 0.30975 0.31479 Eigenvalues --- 0.34910 0.35185 0.35506 0.35531 0.36340 Eigenvalues --- 0.36636 0.36654 0.36712 0.36795 0.37456 Eigenvalues --- 0.62839 0.66183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.56935541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18182 -0.18182 Iteration 1 RMS(Cart)= 0.01144916 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52076 -0.00022 -0.00042 -0.00010 -0.00053 2.52023 R2 2.05710 -0.00020 -0.00003 -0.00047 -0.00050 2.05660 R3 2.05468 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R4 2.06442 -0.00013 0.00014 -0.00026 -0.00013 2.06429 R5 2.84520 -0.00031 -0.00107 -0.00095 -0.00203 2.84317 R6 2.93155 -0.00022 -0.00129 -0.00068 -0.00196 2.92959 R7 2.07869 0.00002 0.00030 0.00016 0.00047 2.07915 R8 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07308 R9 2.84417 -0.00029 -0.00108 -0.00088 -0.00196 2.84221 R10 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R11 2.07334 -0.00009 0.00024 -0.00022 0.00002 2.07336 R12 2.52032 -0.00017 -0.00042 -0.00001 -0.00043 2.51989 R13 2.06088 -0.00021 0.00018 -0.00052 -0.00035 2.06053 R14 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R15 2.05786 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 A1 2.12248 -0.00002 -0.00029 -0.00012 -0.00041 2.12206 A2 2.12758 -0.00006 -0.00020 -0.00039 -0.00060 2.12699 A3 2.03311 0.00008 0.00049 0.00052 0.00101 2.03412 A4 2.07779 -0.00024 -0.00088 -0.00161 -0.00249 2.07530 A5 2.18976 0.00006 -0.00004 0.00040 0.00036 2.19012 A6 2.01562 0.00018 0.00092 0.00122 0.00213 2.01775 A7 1.97727 0.00046 0.00049 0.00309 0.00358 1.98085 A8 1.90299 -0.00012 0.00033 -0.00073 -0.00040 1.90259 A9 1.91977 -0.00017 0.00002 -0.00051 -0.00050 1.91927 A10 1.88238 -0.00012 -0.00046 -0.00061 -0.00107 1.88131 A11 1.90904 -0.00004 0.00025 0.00056 0.00080 1.90984 A12 1.86893 -0.00003 -0.00071 -0.00209 -0.00279 1.86614 A13 1.97656 0.00057 0.00059 0.00370 0.00429 1.98085 A14 1.88995 -0.00012 -0.00016 0.00019 0.00003 1.88998 A15 1.90516 -0.00015 -0.00023 -0.00096 -0.00119 1.90397 A16 1.91175 -0.00013 -0.00034 0.00033 -0.00001 1.91174 A17 1.91476 -0.00020 0.00075 -0.00153 -0.00078 1.91398 A18 1.86202 0.00000 -0.00069 -0.00207 -0.00276 1.85926 A19 2.17931 0.00016 0.00001 0.00088 0.00089 2.18020 A20 2.02099 0.00009 0.00082 0.00068 0.00150 2.02249 A21 2.08278 -0.00025 -0.00083 -0.00155 -0.00238 2.08041 A22 2.12713 -0.00003 -0.00014 -0.00019 -0.00032 2.12681 A23 2.12488 -0.00005 -0.00035 -0.00032 -0.00068 2.12420 A24 2.03117 0.00008 0.00049 0.00051 0.00100 2.03217 D1 3.14066 -0.00004 -0.00020 -0.00117 -0.00138 3.13928 D2 0.00618 -0.00004 -0.00044 -0.00157 -0.00202 0.00417 D3 -0.00765 0.00000 -0.00064 0.00022 -0.00043 -0.00807 D4 3.14106 -0.00001 -0.00088 -0.00018 -0.00107 3.13999 D5 2.06672 0.00008 0.00178 0.00869 0.01047 2.07719 D6 -2.12028 0.00013 0.00175 0.00941 0.01116 -2.10912 D7 -0.07579 -0.00007 0.00110 0.00616 0.00726 -0.06852 D8 -1.06799 0.00007 0.00156 0.00831 0.00987 -1.05812 D9 1.02820 0.00013 0.00152 0.00903 0.01056 1.03876 D10 3.07270 -0.00007 0.00087 0.00578 0.00666 3.07935 D11 -1.15474 -0.00006 0.00499 -0.01269 -0.00771 -1.16245 D12 0.96907 0.00006 0.00483 -0.00971 -0.00489 0.96419 D13 2.98983 -0.00008 0.00379 -0.01257 -0.00878 2.98105 D14 3.02055 -0.00011 0.00458 -0.01330 -0.00872 3.01183 D15 -1.13882 0.00001 0.00442 -0.01032 -0.00590 -1.14472 D16 0.88194 -0.00013 0.00338 -0.01317 -0.00979 0.87215 D17 0.99368 0.00001 0.00554 -0.01078 -0.00524 0.98844 D18 3.11750 0.00014 0.00538 -0.00780 -0.00242 3.11508 D19 -1.14493 -0.00001 0.00434 -0.01066 -0.00631 -1.15125 D20 -2.11718 0.00000 -0.00145 -0.00408 -0.00553 -2.12271 D21 1.00909 0.00001 -0.00111 -0.00354 -0.00465 1.00444 D22 2.05445 -0.00014 -0.00139 -0.00705 -0.00845 2.04601 D23 -1.10246 -0.00014 -0.00105 -0.00652 -0.00757 -1.11003 D24 0.01609 0.00005 -0.00079 -0.00386 -0.00465 0.01144 D25 -3.14082 0.00006 -0.00045 -0.00333 -0.00378 3.13859 D26 3.13553 0.00003 0.00086 0.00111 0.00197 3.13750 D27 -0.01047 0.00005 0.00039 0.00194 0.00232 -0.00815 D28 0.00976 0.00002 0.00050 0.00054 0.00104 0.01080 D29 -3.13625 0.00004 0.00002 0.00137 0.00139 -3.13486 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.037328 0.001800 NO RMS Displacement 0.011432 0.001200 NO Predicted change in Energy=-8.896635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338344 -0.964007 -0.152381 2 6 0 1.710606 0.126251 0.290224 3 1 0 2.130471 -1.381836 -1.135550 4 1 0 3.086350 -1.478004 0.445601 5 1 0 1.951656 0.506968 1.285331 6 6 0 0.666617 0.900944 -0.467128 7 6 0 -0.708998 0.944957 0.246378 8 6 0 -1.384746 -0.396180 0.329074 9 6 0 -2.588635 -0.676387 -0.171195 10 1 0 -3.029027 -1.666473 -0.086023 11 1 0 -3.184632 0.076695 -0.683972 12 1 0 -0.820219 -1.183526 0.829410 13 1 0 -0.559141 1.345060 1.261541 14 1 0 -1.361602 1.655596 -0.276010 15 1 0 1.012246 1.937614 -0.595132 16 1 0 0.542964 0.479173 -1.472260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333649 0.000000 3 H 1.088307 2.117415 0.000000 4 H 1.086871 2.119068 1.850132 0.000000 5 H 2.092919 1.092377 3.075746 2.435732 0.000000 6 C 2.524238 1.504540 2.792980 3.513911 2.208541 7 C 3.617933 2.554737 3.922534 4.507227 2.889695 8 C 3.796792 3.139371 3.933623 4.601589 3.586319 9 C 4.935403 4.397796 4.868018 5.764415 4.912844 10 H 5.413551 5.081294 5.272850 6.141334 5.604611 11 H 5.645256 4.991480 5.530059 6.558829 5.517676 12 H 3.314909 2.900226 3.550628 3.936408 3.278555 13 H 3.965651 2.753307 4.518409 4.682420 2.647086 14 H 4.535108 3.478214 4.707374 5.488574 3.838594 15 H 3.220865 2.133681 3.544182 4.129344 2.542712 16 H 2.654852 2.143429 2.469191 3.738655 3.096691 6 7 8 9 10 6 C 0.000000 7 C 1.550272 0.000000 8 C 2.554322 1.504035 0.000000 9 C 3.629355 2.517173 1.333467 0.000000 10 H 4.516045 3.508931 2.118870 1.086954 0.000000 11 H 3.944431 2.783559 2.118835 1.088709 1.849430 12 H 2.869966 2.209691 1.090386 2.094205 2.439281 13 H 2.165183 1.101406 2.140803 3.202785 4.121360 14 H 2.172487 1.097173 2.139263 2.637185 3.721901 15 H 1.100240 2.157820 3.470781 4.469795 5.438798 16 H 1.097028 2.176713 2.779768 3.582597 4.391420 11 12 13 14 15 11 H 0.000000 12 H 3.077163 0.000000 13 H 3.505279 2.578498 0.000000 14 H 2.445977 3.094457 1.761942 0.000000 15 H 4.591808 3.889571 2.503520 2.411747 0.000000 16 H 3.831234 3.149685 3.072143 2.538180 1.765398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342935 -0.953768 0.144085 2 6 0 -1.709452 0.133265 -0.298267 3 1 0 -2.141171 -1.369773 1.129298 4 1 0 -3.089776 -1.466803 -0.456175 5 1 0 -1.944459 0.512237 -1.295483 6 6 0 -0.666528 0.906418 0.462120 7 6 0 0.712630 0.944039 -0.244883 8 6 0 1.384292 -0.399542 -0.320929 9 6 0 2.584829 -0.682468 0.185824 10 1 0 3.022321 -1.674225 0.105281 11 1 0 3.180869 0.069938 0.699544 12 1 0 0.819547 -1.186284 -0.821969 13 1 0 0.568975 1.342044 -1.261766 14 1 0 1.365088 1.653839 0.278827 15 1 0 -1.009308 1.944554 0.585832 16 1 0 -0.549100 0.486807 1.468901 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0999657 1.8577778 1.6115774 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7006304221 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 0.000223 0.000233 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327535 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0103 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 0.000079484 -0.000143605 -0.000137164 2 6 0.000010467 -0.000010724 0.000237820 3 1 0.000021363 -0.000031929 0.000017303 4 1 0.000015924 -0.000004736 -0.000010696 5 1 -0.000075906 0.000010891 -0.000041392 6 6 -0.000054016 0.000200513 -0.000091720 7 6 0.000044738 0.000282393 0.000029049 8 6 0.000119997 -0.000160313 0.000058571 9 6 -0.000173525 0.000024797 -0.000047722 10 1 -0.000000927 0.000003507 -0.000007730 11 1 -0.000024736 -0.000028234 -0.000006382 12 1 0.000057796 0.000019174 -0.000003253 13 1 -0.000029508 -0.000046464 -0.000066598 14 1 -0.000006963 -0.000050176 0.000010517 15 1 0.000002520 -0.000055434 -0.000013367 16 1 0.000013292 -0.000009658 0.000072763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282393 RMS 0.000085044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246825 RMS 0.000059219 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.84D-06 DEPred=-8.90D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.6558D-01 1.0839D-01 Trust test= 8.81D-01 RLast= 3.61D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.00511 0.00652 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05150 0.05394 0.09448 0.09474 Eigenvalues --- 0.12765 0.12980 0.15514 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16105 0.21561 0.21973 Eigenvalues --- 0.22011 0.22206 0.27705 0.31464 0.31753 Eigenvalues --- 0.35010 0.35185 0.35506 0.35552 0.36355 Eigenvalues --- 0.36631 0.36652 0.36711 0.36795 0.37322 Eigenvalues --- 0.62854 0.68263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96955529D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84389 0.21092 -0.05481 Iteration 1 RMS(Cart)= 0.00403677 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52023 0.00025 -0.00005 0.00034 0.00029 2.52052 R2 2.05660 -0.00001 0.00007 -0.00012 -0.00005 2.05655 R3 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R4 2.06429 -0.00005 0.00006 -0.00020 -0.00013 2.06416 R5 2.84317 0.00016 -0.00001 0.00029 0.00028 2.84345 R6 2.92959 0.00000 -0.00008 -0.00003 -0.00011 2.92948 R7 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R8 2.07308 -0.00006 0.00004 -0.00016 -0.00013 2.07296 R9 2.84221 0.00014 -0.00002 0.00025 0.00023 2.84245 R10 2.08136 -0.00008 -0.00001 -0.00013 -0.00014 2.08122 R11 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R12 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 0.00000 0.00007 -0.00012 -0.00005 2.05731 A1 2.12206 0.00004 -0.00002 0.00023 0.00021 2.12227 A2 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12690 A3 2.03412 -0.00004 -0.00001 -0.00011 -0.00012 2.03400 A4 2.07530 0.00007 0.00012 0.00004 0.00017 2.07547 A5 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19014 A6 2.01775 -0.00006 -0.00006 -0.00013 -0.00019 2.01756 A7 1.98085 -0.00007 -0.00041 0.00036 -0.00005 1.98080 A8 1.90259 0.00004 0.00016 0.00024 0.00040 1.90299 A9 1.91927 -0.00002 0.00008 -0.00064 -0.00056 1.91871 A10 1.88131 0.00003 0.00003 0.00031 0.00034 1.88165 A11 1.90984 0.00003 -0.00005 0.00002 -0.00003 1.90981 A12 1.86614 -0.00001 0.00022 -0.00031 -0.00009 1.86605 A13 1.98085 -0.00012 -0.00049 0.00029 -0.00020 1.98065 A14 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A15 1.90397 0.00008 0.00012 0.00044 0.00055 1.90453 A16 1.91174 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A17 1.91398 0.00003 0.00035 -0.00018 0.00016 1.91414 A18 1.85926 -0.00001 0.00022 -0.00023 -0.00001 1.85925 A19 2.18020 0.00004 -0.00014 0.00034 0.00021 2.18041 A20 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02222 A21 2.08041 0.00004 0.00012 -0.00005 0.00007 2.08047 A22 2.12681 -0.00002 0.00001 -0.00015 -0.00014 2.12667 A23 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 D1 3.13928 0.00000 0.00015 -0.00029 -0.00014 3.13915 D2 0.00417 -0.00001 0.00018 -0.00076 -0.00058 0.00358 D3 -0.00807 -0.00001 -0.00013 -0.00002 -0.00015 -0.00822 D4 3.13999 -0.00002 -0.00010 -0.00050 -0.00060 3.13940 D5 2.07719 0.00000 -0.00110 0.00388 0.00278 2.07997 D6 -2.10912 0.00003 -0.00122 0.00468 0.00347 -2.10565 D7 -0.06852 0.00003 -0.00080 0.00408 0.00327 -0.06525 D8 -1.05812 0.00000 -0.00107 0.00342 0.00235 -1.05577 D9 1.03876 0.00002 -0.00119 0.00422 0.00303 1.04179 D10 3.07935 0.00002 -0.00078 0.00362 0.00284 3.08219 D11 -1.16245 0.00007 0.00271 0.00341 0.00612 -1.15633 D12 0.96419 0.00001 0.00222 0.00318 0.00540 0.96959 D13 2.98105 0.00006 0.00251 0.00312 0.00564 2.98669 D14 3.01183 0.00004 0.00274 0.00266 0.00540 3.01723 D15 -1.14472 -0.00002 0.00225 0.00243 0.00469 -1.14003 D16 0.87215 0.00003 0.00255 0.00237 0.00492 0.87707 D17 0.98844 0.00001 0.00249 0.00284 0.00533 0.99377 D18 3.11508 -0.00004 0.00200 0.00262 0.00462 3.11969 D19 -1.15125 0.00000 0.00230 0.00256 0.00485 -1.14639 D20 -2.12271 -0.00005 0.00043 -0.00405 -0.00362 -2.12633 D21 1.00444 -0.00004 0.00039 -0.00358 -0.00319 1.00126 D22 2.04601 -0.00001 0.00090 -0.00398 -0.00308 2.04292 D23 -1.11003 0.00000 0.00086 -0.00351 -0.00264 -1.11267 D24 0.01144 -0.00001 0.00049 -0.00342 -0.00293 0.00851 D25 3.13859 -0.00001 0.00045 -0.00295 -0.00249 3.13610 D26 3.13750 0.00000 -0.00005 0.00033 0.00028 3.13779 D27 -0.00815 0.00000 -0.00025 0.00060 0.00036 -0.00779 D28 0.01080 -0.00001 -0.00001 -0.00015 -0.00017 0.01063 D29 -3.13486 0.00000 -0.00021 0.00012 -0.00009 -3.13495 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012004 0.001800 NO RMS Displacement 0.004036 0.001200 NO Predicted change in Energy=-1.109124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337771 -0.964736 -0.153815 2 6 0 1.708639 0.123904 0.291257 3 1 0 2.133131 -1.378726 -1.139251 4 1 0 3.083830 -1.481126 0.444492 5 1 0 1.946341 0.500616 1.288612 6 6 0 0.667508 0.902243 -0.466581 7 6 0 -0.709510 0.946813 0.244047 8 6 0 -1.383702 -0.395083 0.329315 9 6 0 -2.587977 -0.677578 -0.169072 10 1 0 -3.026943 -1.668064 -0.081672 11 1 0 -3.185628 0.073752 -0.682436 12 1 0 -0.817633 -1.180844 0.830401 13 1 0 -0.561925 1.349435 1.258467 14 1 0 -1.362151 1.655344 -0.281058 15 1 0 1.015081 1.938509 -0.592164 16 1 0 0.545421 0.482385 -1.472632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333804 0.000000 3 H 1.088278 2.117650 0.000000 4 H 1.086845 2.119139 1.850015 0.000000 5 H 2.093100 1.092306 3.075928 2.435923 0.000000 6 C 2.524523 1.504688 2.793448 3.514131 2.208489 7 C 3.619149 2.554772 3.924571 4.508270 2.888556 8 C 3.795693 3.135821 3.936033 4.599087 3.579345 9 C 4.934135 4.394905 4.870494 5.761210 4.906426 10 H 5.411103 5.077004 5.275278 6.136232 5.595927 11 H 5.644984 4.990436 5.532411 6.556960 5.514014 12 H 3.312394 2.893976 3.553265 3.931985 3.267539 13 H 3.969656 2.755519 4.522747 4.686807 2.648169 14 H 4.535464 3.478880 4.707342 5.489136 3.839711 15 H 3.220325 2.134068 3.543076 4.128956 2.544033 16 H 2.654423 2.143103 2.468947 3.738217 3.096349 6 7 8 9 10 6 C 0.000000 7 C 1.550213 0.000000 8 C 2.554207 1.504158 0.000000 9 C 3.630775 2.517529 1.333593 0.000000 10 H 4.517035 3.509155 2.118875 1.086919 0.000000 11 H 3.947107 2.784200 2.119053 1.088681 1.849330 12 H 2.868286 2.209622 1.090386 2.094360 2.439327 13 H 2.165012 1.101332 2.140557 3.201801 4.120386 14 H 2.172808 1.097128 2.139456 2.637747 3.722408 15 H 1.100193 2.157991 3.471158 4.472688 5.441133 16 H 1.096961 2.176588 2.781813 3.586497 4.395565 11 12 13 14 15 11 H 0.000000 12 H 3.077352 0.000000 13 H 3.504039 2.578941 0.000000 14 H 2.446958 3.094480 1.761840 0.000000 15 H 4.596893 3.887531 2.501758 2.414167 0.000000 16 H 3.835638 3.150907 3.071952 2.536634 1.765248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342826 -0.953518 0.145422 2 6 0 -1.707346 0.131186 -0.300239 3 1 0 -2.144918 -1.364677 1.133415 4 1 0 -3.087614 -1.469337 -0.454958 5 1 0 -1.938389 0.505146 -1.300192 6 6 0 -0.667370 0.908449 0.460286 7 6 0 0.713537 0.945391 -0.243201 8 6 0 1.383220 -0.399268 -0.320056 9 6 0 2.583797 -0.684365 0.185715 10 1 0 3.019566 -1.676764 0.104215 11 1 0 3.181495 0.066626 0.699521 12 1 0 0.816912 -1.184762 -0.821292 13 1 0 0.572794 1.344868 -1.259833 14 1 0 1.366003 1.653425 0.282792 15 1 0 -1.011779 1.946430 0.580286 16 1 0 -0.552143 0.491799 1.468477 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909341 1.8591141 1.6120181 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7047519179 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 0.000172 0.000116 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611328845 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0103 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 -0.000008046 0.000019054 -0.000051311 2 6 0.000063681 -0.000038383 0.000116564 3 1 0.000003714 -0.000018380 -0.000001567 4 1 0.000020048 -0.000013705 0.000009741 5 1 -0.000032449 0.000009676 0.000004954 6 6 -0.000068317 0.000067101 -0.000108906 7 6 0.000055465 0.000151031 0.000065317 8 6 -0.000027185 -0.000121768 -0.000014332 9 6 -0.000014816 0.000048439 0.000005086 10 1 -0.000013282 -0.000018749 0.000000514 11 1 -0.000014787 -0.000005524 -0.000016487 12 1 0.000032289 0.000012690 -0.000012393 13 1 -0.000015466 -0.000022630 -0.000011453 14 1 0.000008662 -0.000021864 -0.000013118 15 1 0.000014957 -0.000028988 0.000010683 16 1 -0.000004468 -0.000018000 0.000016711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151031 RMS 0.000045586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092476 RMS 0.000022431 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-06 DEPred=-1.11D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.6558D-01 5.6729D-02 Trust test= 1.18D+00 RLast= 1.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00301 0.00410 0.00649 0.01690 0.01705 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04368 0.05104 0.05399 0.09418 0.09468 Eigenvalues --- 0.12880 0.12999 0.15145 0.15934 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21407 0.21933 Eigenvalues --- 0.21973 0.22172 0.27522 0.30947 0.31491 Eigenvalues --- 0.34946 0.35188 0.35483 0.35559 0.36353 Eigenvalues --- 0.36642 0.36665 0.36718 0.36795 0.37540 Eigenvalues --- 0.62868 0.67643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.74885131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34635 -0.28630 -0.09748 0.03742 Iteration 1 RMS(Cart)= 0.00257238 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52052 0.00003 0.00016 -0.00008 0.00008 2.52060 R2 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R3 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R4 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R5 2.84345 0.00009 0.00020 0.00012 0.00031 2.84376 R6 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92929 R7 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07898 R8 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R9 2.84245 0.00009 0.00018 0.00014 0.00032 2.84277 R10 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R11 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R12 2.52013 0.00003 0.00014 -0.00008 0.00007 2.52019 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.05398 0.00002 -0.00004 0.00008 0.00003 2.05401 R15 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 A1 2.12227 0.00002 0.00011 0.00005 0.00015 2.12242 A2 2.12690 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A3 2.03400 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A4 2.07547 0.00004 0.00009 0.00015 0.00024 2.07571 A5 2.19014 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A6 2.01756 -0.00002 -0.00013 0.00003 -0.00010 2.01746 A7 1.98080 -0.00003 0.00010 -0.00027 -0.00018 1.98063 A8 1.90299 -0.00001 0.00005 -0.00020 -0.00016 1.90283 A9 1.91871 0.00001 -0.00023 0.00016 -0.00007 1.91864 A10 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A11 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A12 1.86605 0.00000 -0.00005 0.00018 0.00012 1.86617 A13 1.98065 -0.00004 0.00007 -0.00030 -0.00024 1.98042 A14 1.88989 0.00002 0.00000 0.00013 0.00013 1.89002 A15 1.90453 0.00001 0.00017 -0.00001 0.00016 1.90468 A16 1.91133 0.00000 -0.00007 -0.00010 -0.00017 1.91116 A17 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A18 1.85925 0.00000 -0.00003 0.00018 0.00015 1.85941 A19 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18048 A20 2.02222 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A21 2.08047 0.00003 0.00005 0.00013 0.00018 2.08065 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00013 2.12654 A23 2.12442 0.00002 0.00011 0.00009 0.00020 2.12462 A24 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 3.13915 0.00000 -0.00009 -0.00008 -0.00017 3.13898 D2 0.00358 -0.00001 -0.00023 -0.00043 -0.00066 0.00292 D3 -0.00822 0.00000 0.00005 -0.00014 -0.00008 -0.00831 D4 3.13940 -0.00001 -0.00009 -0.00049 -0.00058 3.13881 D5 2.07997 0.00001 0.00122 0.00224 0.00346 2.08343 D6 -2.10565 0.00001 0.00151 0.00191 0.00342 -2.10223 D7 -0.06525 0.00002 0.00134 0.00210 0.00344 -0.06181 D8 -1.05577 0.00001 0.00108 0.00190 0.00298 -1.05279 D9 1.04179 0.00001 0.00137 0.00157 0.00294 1.04473 D10 3.08219 0.00001 0.00120 0.00175 0.00296 3.08515 D11 -1.15633 -0.00001 0.00063 -0.00109 -0.00046 -1.15680 D12 0.96959 -0.00002 0.00058 -0.00132 -0.00074 0.96885 D13 2.98669 0.00000 0.00064 -0.00104 -0.00040 2.98629 D14 3.01723 0.00001 0.00040 -0.00066 -0.00025 3.01698 D15 -1.14003 0.00000 0.00036 -0.00089 -0.00053 -1.14056 D16 0.87707 0.00002 0.00042 -0.00061 -0.00019 0.87688 D17 0.99377 -0.00001 0.00039 -0.00095 -0.00056 0.99322 D18 3.11969 -0.00002 0.00035 -0.00118 -0.00083 3.11886 D19 -1.14639 0.00000 0.00041 -0.00090 -0.00050 -1.14689 D20 -2.12633 -0.00001 -0.00129 -0.00235 -0.00364 -2.12997 D21 1.00126 -0.00001 -0.00115 -0.00204 -0.00319 0.99806 D22 2.04292 -0.00001 -0.00129 -0.00223 -0.00352 2.03940 D23 -1.11267 -0.00001 -0.00115 -0.00192 -0.00308 -1.11575 D24 0.00851 -0.00002 -0.00113 -0.00247 -0.00360 0.00490 D25 3.13610 -0.00002 -0.00100 -0.00216 -0.00316 3.13294 D26 3.13779 0.00001 0.00004 0.00045 0.00049 3.13828 D27 -0.00779 0.00001 0.00018 0.00036 0.00054 -0.00725 D28 0.01063 0.00000 -0.00010 0.00013 0.00004 0.01067 D29 -3.13495 0.00000 0.00005 0.00004 0.00009 -3.13486 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008922 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-2.955843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339969 -0.963824 -0.153639 2 6 0 1.708263 0.123121 0.292049 3 1 0 2.137852 -1.376707 -1.140061 4 1 0 3.085762 -1.479954 0.445264 5 1 0 1.943296 0.498743 1.290429 6 6 0 0.667694 0.901384 -0.466967 7 6 0 -0.709550 0.946627 0.242970 8 6 0 -1.384137 -0.395278 0.327963 9 6 0 -2.589913 -0.676584 -0.167556 10 1 0 -3.029072 -1.666993 -0.080026 11 1 0 -3.188658 0.075479 -0.678570 12 1 0 -0.816999 -1.181787 0.826676 13 1 0 -0.562373 1.349043 1.257488 14 1 0 -1.361785 1.655249 -0.282455 15 1 0 1.015748 1.937404 -0.592840 16 1 0 0.546156 0.480921 -1.472815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333844 0.000000 3 H 1.088279 2.117775 0.000000 4 H 1.086868 2.119158 1.849985 0.000000 5 H 2.093271 1.092288 3.076109 2.436139 0.000000 6 C 2.524615 1.504853 2.793586 3.514255 2.208556 7 C 3.620316 2.554680 3.926622 4.509281 2.887103 8 C 3.797914 3.135756 3.939886 4.601117 3.577349 9 C 4.938262 4.396030 4.877264 5.764914 4.904803 10 H 5.415392 5.077922 5.282523 6.140205 5.594015 11 H 5.649904 4.992415 5.540175 6.561305 5.512991 12 H 3.312850 2.892328 3.554883 3.932674 3.264732 13 H 3.970419 2.755131 4.524287 4.687411 2.646219 14 H 4.536421 3.478888 4.709109 5.489968 3.838624 15 H 3.219252 2.134063 3.541454 4.128069 2.544955 16 H 2.654294 2.143189 2.468806 3.738135 3.096423 6 7 8 9 10 6 C 0.000000 7 C 1.550115 0.000000 8 C 2.554067 1.504328 0.000000 9 C 3.632028 2.517759 1.333629 0.000000 10 H 4.518005 3.509348 2.118850 1.086938 0.000000 11 H 3.949474 2.784621 2.119202 1.088683 1.849306 12 H 2.866605 2.209616 1.090392 2.094505 2.439426 13 H 2.164996 1.101293 2.140554 3.200755 4.119469 14 H 2.172818 1.097099 2.139573 2.637981 3.722649 15 H 1.100147 2.157979 3.471129 4.473767 5.441988 16 H 1.096947 2.176603 2.781467 3.588655 4.397232 11 12 13 14 15 11 H 0.000000 12 H 3.077540 0.000000 13 H 3.502522 2.579832 0.000000 14 H 2.447457 3.094468 1.761887 0.000000 15 H 4.599038 3.886302 2.502070 2.414252 0.000000 16 H 3.839798 3.148087 3.071975 2.536975 1.765281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345300 -0.951932 0.145662 2 6 0 -1.706946 0.130571 -0.301365 3 1 0 -2.150127 -1.361247 1.134965 4 1 0 -3.089866 -1.467790 -0.454999 5 1 0 -1.935116 0.502700 -1.302640 6 6 0 -0.667449 0.908116 0.459852 7 6 0 0.713773 0.944869 -0.242810 8 6 0 1.383548 -0.400014 -0.318263 9 6 0 2.585522 -0.683824 0.185005 10 1 0 3.021266 -1.676311 0.104199 11 1 0 3.184442 0.068149 0.695949 12 1 0 0.816034 -1.186500 -0.816584 13 1 0 0.573650 1.343378 -1.259866 14 1 0 1.365933 1.653256 0.283024 15 1 0 -1.012118 1.946027 0.579293 16 1 0 -0.552988 0.491621 1.468178 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1007538 1.8571979 1.6108838 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6873275251 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 0.000068 0.000096 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 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 -0.000013823 0.000036942 0.000011862 2 6 0.000034185 -0.000033462 -0.000004388 3 1 -0.000002185 -0.000002010 -0.000002750 4 1 0.000006727 -0.000011591 0.000005909 5 1 -0.000010516 0.000006267 0.000009280 6 6 -0.000015377 0.000000784 -0.000020573 7 6 0.000009397 0.000023168 0.000017195 8 6 -0.000049791 -0.000029456 -0.000018265 9 6 0.000031845 0.000019673 0.000018600 10 1 -0.000008616 -0.000011064 -0.000007180 11 1 -0.000002280 0.000002955 -0.000008029 12 1 0.000011143 0.000003628 -0.000007472 13 1 -0.000005195 0.000000051 0.000004684 14 1 -0.000004931 -0.000004478 -0.000003634 15 1 0.000018823 0.000002720 0.000001383 16 1 0.000000594 -0.000004125 0.000003379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049791 RMS 0.000016136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027363 RMS 0.000008320 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.38D-07 DEPred=-2.96D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.16D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00349 0.00649 0.01701 0.01712 Eigenvalues --- 0.03132 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04361 0.05019 0.05400 0.09366 0.09470 Eigenvalues --- 0.12787 0.13013 0.14773 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16132 0.21389 0.21960 Eigenvalues --- 0.21975 0.22174 0.27916 0.30513 0.31477 Eigenvalues --- 0.35082 0.35219 0.35504 0.35579 0.36377 Eigenvalues --- 0.36642 0.36667 0.36722 0.36797 0.38116 Eigenvalues --- 0.62867 0.69528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.29641325D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35745 -0.39905 0.05061 -0.01435 0.00535 Iteration 1 RMS(Cart)= 0.00113876 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52060 -0.00003 0.00002 -0.00007 -0.00004 2.52056 R2 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R3 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R4 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R5 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R6 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R7 2.07898 0.00001 -0.00003 0.00005 0.00002 2.07900 R8 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R9 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R10 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R11 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00005 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R15 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 A1 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A2 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A3 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A4 2.07571 0.00001 0.00008 0.00002 0.00011 2.07582 A5 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A6 2.01746 -0.00001 -0.00004 -0.00006 -0.00010 2.01736 A7 1.98063 0.00000 -0.00004 0.00000 -0.00005 1.98058 A8 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A9 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A10 1.88179 0.00001 0.00004 0.00011 0.00016 1.88195 A11 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A12 1.86617 0.00000 0.00004 -0.00002 0.00003 1.86620 A13 1.98042 -0.00001 -0.00006 -0.00002 -0.00008 1.98034 A14 1.89002 0.00000 0.00006 0.00000 0.00005 1.89007 A15 1.90468 0.00001 0.00003 0.00009 0.00012 1.90481 A16 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A17 1.91413 -0.00001 -0.00004 -0.00005 -0.00009 1.91405 A18 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A19 2.18048 0.00000 0.00002 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00009 -0.00003 -0.00012 2.02186 A21 2.08065 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12654 0.00001 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 3.13898 0.00000 -0.00006 -0.00007 -0.00013 3.13885 D2 0.00292 0.00000 -0.00022 0.00006 -0.00016 0.00276 D3 -0.00831 0.00000 -0.00001 0.00000 -0.00001 -0.00832 D4 3.13881 0.00000 -0.00017 0.00014 -0.00003 3.13878 D5 2.08343 0.00000 0.00116 -0.00005 0.00111 2.08454 D6 -2.10223 0.00001 0.00113 0.00004 0.00116 -2.10107 D7 -0.06181 0.00000 0.00113 -0.00004 0.00109 -0.06072 D8 -1.05279 0.00000 0.00101 0.00008 0.00109 -1.05171 D9 1.04473 0.00001 0.00097 0.00017 0.00114 1.04587 D10 3.08515 0.00000 0.00097 0.00009 0.00107 3.08622 D11 -1.15680 -0.00001 -0.00064 0.00001 -0.00063 -1.15743 D12 0.96885 -0.00001 -0.00067 -0.00001 -0.00068 0.96817 D13 2.98629 0.00000 -0.00057 0.00001 -0.00056 2.98573 D14 3.01698 0.00000 -0.00053 0.00002 -0.00051 3.01648 D15 -1.14056 0.00000 -0.00057 0.00001 -0.00056 -1.14112 D16 0.87688 0.00001 -0.00046 0.00003 -0.00043 0.87645 D17 0.99322 -0.00001 -0.00063 -0.00002 -0.00065 0.99256 D18 3.11886 0.00000 -0.00067 -0.00003 -0.00070 3.11816 D19 -1.14689 0.00000 -0.00056 -0.00001 -0.00058 -1.14746 D20 -2.12997 0.00000 -0.00116 -0.00036 -0.00152 -2.13149 D21 0.99806 -0.00001 -0.00102 -0.00053 -0.00155 0.99652 D22 2.03940 0.00000 -0.00117 -0.00034 -0.00151 2.03789 D23 -1.11575 -0.00001 -0.00103 -0.00051 -0.00154 -1.11729 D24 0.00490 0.00000 -0.00119 -0.00029 -0.00148 0.00343 D25 3.13294 0.00000 -0.00105 -0.00046 -0.00151 3.13143 D26 3.13828 0.00000 0.00016 -0.00020 -0.00005 3.13823 D27 -0.00725 0.00000 0.00019 -0.00008 0.00011 -0.00714 D28 0.01067 0.00000 0.00001 -0.00003 -0.00001 0.01065 D29 -3.13486 0.00000 0.00005 0.00009 0.00014 -3.13472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003914 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-4.489283D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340942 -0.963377 -0.153366 2 6 0 1.708302 0.123013 0.292284 3 1 0 2.139618 -1.376088 -1.140028 4 1 0 3.086675 -1.479316 0.445811 5 1 0 1.942376 0.498509 1.290941 6 6 0 0.667756 0.900953 -0.467192 7 6 0 -0.709555 0.946399 0.242634 8 6 0 -1.384393 -0.395467 0.327295 9 6 0 -2.590832 -0.676063 -0.166943 10 1 0 -3.030110 -1.666474 -0.079764 11 1 0 -3.190026 0.076541 -0.676645 12 1 0 -0.816717 -1.182481 0.824605 13 1 0 -0.562424 1.348562 1.257261 14 1 0 -1.361702 1.655173 -0.282692 15 1 0 1.015965 1.936890 -0.593414 16 1 0 0.546378 0.480071 -1.472879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.088285 2.117747 0.000000 4 H 1.086887 2.119184 1.849989 0.000000 5 H 2.093320 1.092293 3.076139 2.436279 0.000000 6 C 2.524632 1.504902 2.793564 3.514317 2.208540 7 C 3.620717 2.554693 3.927274 4.509627 2.886570 8 C 3.798905 3.136050 3.941232 4.602089 3.577038 9 C 4.940156 4.396813 4.879968 5.766695 4.904592 10 H 5.417376 5.078704 5.285317 6.142175 5.593890 11 H 5.652156 4.993456 5.543462 6.563351 5.512804 12 H 3.312891 2.891955 3.554882 3.932946 3.264321 13 H 3.970449 2.754876 4.524570 4.687351 2.645325 14 H 4.536860 3.478941 4.709863 5.490336 3.838114 15 H 3.218813 2.133996 3.540792 4.127747 2.545186 16 H 2.654264 2.143212 2.468710 3.738139 3.096426 6 7 8 9 10 6 C 0.000000 7 C 1.550130 0.000000 8 C 2.554062 1.504386 0.000000 9 C 3.632565 2.517805 1.333605 0.000000 10 H 4.518407 3.509419 2.118854 1.086959 0.000000 11 H 3.950444 2.784684 2.119198 1.088689 1.849309 12 H 2.865851 2.209594 1.090396 2.094544 2.439516 13 H 2.165048 1.101295 2.140586 3.200298 4.119169 14 H 2.172921 1.097098 2.139561 2.637958 3.722647 15 H 1.100158 2.158116 3.471212 4.474191 5.442315 16 H 1.096942 2.176652 2.781199 3.589457 4.397691 11 12 13 14 15 11 H 0.000000 12 H 3.077578 0.000000 13 H 3.501760 2.580317 0.000000 14 H 2.447457 3.094413 1.761905 0.000000 15 H 4.599803 3.885869 2.502486 2.414376 0.000000 16 H 3.841554 3.146513 3.072032 2.537356 1.765303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346344 -0.951292 0.145621 2 6 0 -1.706983 0.130478 -0.301675 3 1 0 -2.152005 -1.360144 1.135286 4 1 0 -3.090870 -1.467095 -0.455171 5 1 0 -1.934154 0.502188 -1.303339 6 6 0 -0.667475 0.907866 0.459783 7 6 0 0.713826 0.944522 -0.242760 8 6 0 1.383768 -0.400385 -0.317464 9 6 0 2.586390 -0.683418 0.184628 10 1 0 3.022188 -1.675958 0.104479 11 1 0 3.185807 0.069204 0.694041 12 1 0 0.815665 -1.187482 -0.814153 13 1 0 0.573789 1.342481 -1.260045 14 1 0 1.365937 1.653179 0.282770 15 1 0 -1.012236 1.945754 0.579254 16 1 0 -0.553215 0.491248 1.468077 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057809 1.8562615 1.6103292 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792585303 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche3-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 0.000016 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0103 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 -0.000001536 0.000003235 0.000012844 2 6 -0.000002826 -0.000007725 -0.000006091 3 1 0.000000523 0.000000671 -0.000001085 4 1 -0.000000401 -0.000001364 0.000000332 5 1 -0.000000189 0.000002557 0.000004666 6 6 -0.000000399 -0.000005218 0.000006133 7 6 0.000001039 -0.000005774 0.000001639 8 6 -0.000002972 -0.000000061 -0.000010596 9 6 0.000007641 -0.000001375 0.000000045 10 1 -0.000003014 0.000001859 -0.000003834 11 1 -0.000000308 0.000002557 -0.000003936 12 1 0.000000216 -0.000000446 -0.000000863 13 1 -0.000000193 0.000003743 0.000002083 14 1 0.000001484 0.000002405 -0.000001332 15 1 0.000000400 0.000002835 0.000001942 16 1 0.000000533 0.000002102 -0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012844 RMS 0.000003812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005801 RMS 0.000002118 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.57D-08 DEPred=-4.49D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.96D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00255 0.00325 0.00643 0.01701 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03240 0.03978 Eigenvalues --- 0.04289 0.05056 0.05396 0.09450 0.09544 Eigenvalues --- 0.12591 0.13023 0.14638 0.15996 0.16000 Eigenvalues --- 0.16004 0.16011 0.16093 0.21360 0.21974 Eigenvalues --- 0.21979 0.22207 0.28174 0.31054 0.31474 Eigenvalues --- 0.35064 0.35214 0.35512 0.35604 0.36389 Eigenvalues --- 0.36641 0.36663 0.36761 0.36796 0.37847 Eigenvalues --- 0.62866 0.68739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97279 0.06458 -0.06106 0.02182 0.00186 Iteration 1 RMS(Cart)= 0.00013374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R2 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R3 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R4 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R5 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R6 2.92932 -0.00001 0.00000 -0.00002 -0.00002 2.92930 R7 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R8 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R9 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R10 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R11 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A2 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A3 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A4 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A5 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A6 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A7 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A8 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A9 1.91862 0.00000 0.00001 0.00001 0.00003 1.91865 A10 1.88195 0.00000 -0.00001 0.00000 0.00000 1.88194 A11 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A12 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A13 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A14 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A15 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A16 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A17 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 3.13885 0.00000 0.00000 0.00005 0.00005 3.13890 D2 0.00276 0.00000 0.00000 0.00001 0.00000 0.00277 D3 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D4 3.13878 0.00000 0.00000 -0.00004 -0.00005 3.13873 D5 2.08454 0.00000 0.00001 -0.00005 -0.00004 2.08450 D6 -2.10107 0.00000 -0.00001 -0.00005 -0.00006 -2.10113 D7 -0.06072 0.00000 0.00001 -0.00006 -0.00005 -0.06077 D8 -1.05171 0.00000 0.00001 -0.00009 -0.00008 -1.05179 D9 1.04587 0.00000 -0.00001 -0.00009 -0.00010 1.04576 D10 3.08622 0.00000 0.00000 -0.00010 -0.00009 3.08612 D11 -1.15743 0.00000 -0.00013 -0.00001 -0.00014 -1.15757 D12 0.96817 0.00000 -0.00013 0.00001 -0.00011 0.96805 D13 2.98573 0.00000 -0.00012 -0.00001 -0.00013 2.98560 D14 3.01648 0.00000 -0.00011 -0.00002 -0.00013 3.01635 D15 -1.14112 0.00000 -0.00010 0.00000 -0.00010 -1.14122 D16 0.87645 0.00000 -0.00009 -0.00002 -0.00012 0.87633 D17 0.99256 0.00000 -0.00012 0.00000 -0.00012 0.99245 D18 3.11816 0.00000 -0.00012 0.00003 -0.00009 3.11807 D19 -1.14746 0.00000 -0.00011 0.00000 -0.00011 -1.14757 D20 -2.13149 0.00000 0.00000 -0.00016 -0.00016 -2.13164 D21 0.99652 0.00000 0.00001 -0.00010 -0.00009 0.99642 D22 2.03789 0.00000 0.00000 -0.00016 -0.00016 2.03773 D23 -1.11729 0.00000 0.00000 -0.00010 -0.00010 -1.11739 D24 0.00343 0.00000 -0.00002 -0.00016 -0.00017 0.00325 D25 3.13143 0.00000 -0.00001 -0.00010 -0.00011 3.13132 D26 3.13823 0.00000 0.00001 0.00007 0.00008 3.13831 D27 -0.00714 0.00000 0.00000 0.00002 0.00002 -0.00712 D28 0.01065 0.00000 0.00000 0.00001 0.00001 0.01066 D29 -3.13472 0.00000 0.00000 -0.00004 -0.00004 -3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.517277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3338 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5049 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5501 -DE/DX = 0.0 ! ! R7 R(6,15) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,16) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5044 -DE/DX = 0.0 ! ! R10 R(7,13) 1.1013 -DE/DX = 0.0 ! ! R11 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3336 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(9,10) 1.087 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.5327 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9357 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.4772 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5864 -DE/DX = 0.0 ! ! A7 A(2,6,7) 113.479 -DE/DX = 0.0 ! ! A8 A(2,6,15) 109.0151 -DE/DX = 0.0 ! ! A9 A(2,6,16) 109.9287 -DE/DX = 0.0 ! ! A10 A(7,6,15) 107.8275 -DE/DX = 0.0 ! ! A11 A(7,6,16) 109.436 -DE/DX = 0.0 ! ! A12 A(15,6,16) 106.9253 -DE/DX = 0.0 ! ! A13 A(6,7,8) 113.465 -DE/DX = 0.0 ! ! A14 A(6,7,13) 108.2932 -DE/DX = 0.0 ! ! A15 A(6,7,14) 109.1374 -DE/DX = 0.0 ! ! A16 A(8,7,13) 109.4999 -DE/DX = 0.0 ! ! A17 A(8,7,14) 109.6668 -DE/DX = 0.0 ! ! A18 A(13,7,14) 106.5377 -DE/DX = 0.0 ! ! A19 A(7,8,9) 124.9334 -DE/DX = 0.0 ! ! A20 A(7,8,12) 115.8442 -DE/DX = 0.0 ! ! A21 A(9,8,12) 119.218 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.8427 -DE/DX = 0.0 ! ! A23 A(8,9,11) 121.7327 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.8428 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.1582 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.4764 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.839 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 119.4356 -DE/DX = 0.0 ! ! D6 D(1,2,6,15) -120.3824 -DE/DX = 0.0 ! ! D7 D(1,2,6,16) -3.4789 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -60.2583 -DE/DX = 0.0 ! ! D9 D(5,2,6,15) 59.9237 -DE/DX = 0.0 ! ! D10 D(5,2,6,16) 176.8272 -DE/DX = 0.0 ! ! D11 D(2,6,7,8) -66.3156 -DE/DX = 0.0 ! ! D12 D(2,6,7,13) 55.4719 -DE/DX = 0.0 ! ! D13 D(2,6,7,14) 171.0698 -DE/DX = 0.0 ! ! D14 D(15,6,7,8) 172.8313 -DE/DX = 0.0 ! ! D15 D(15,6,7,13) -65.3812 -DE/DX = 0.0 ! ! D16 D(15,6,7,14) 50.2167 -DE/DX = 0.0 ! ! D17 D(16,6,7,8) 56.8697 -DE/DX = 0.0 ! ! D18 D(16,6,7,13) 178.6573 -DE/DX = 0.0 ! ! D19 D(16,6,7,14) -65.7449 -DE/DX = 0.0 ! ! D20 D(6,7,8,9) -122.1252 -DE/DX = 0.0 ! ! D21 D(6,7,8,12) 57.0962 -DE/DX = 0.0 ! ! D22 D(13,7,8,9) 116.7627 -DE/DX = 0.0 ! ! D23 D(13,7,8,12) -64.0159 -DE/DX = 0.0 ! ! D24 D(14,7,8,9) 0.1964 -DE/DX = 0.0 ! ! D25 D(14,7,8,12) 179.4178 -DE/DX = 0.0 ! ! D26 D(7,8,9,10) 179.8075 -DE/DX = 0.0 ! ! D27 D(7,8,9,11) -0.4093 -DE/DX = 0.0 ! ! D28 D(12,8,9,10) 0.6103 -DE/DX = 0.0 ! ! D29 D(12,8,9,11) -179.6064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340942 -0.963377 -0.153366 2 6 0 1.708302 0.123013 0.292284 3 1 0 2.139618 -1.376088 -1.140028 4 1 0 3.086675 -1.479316 0.445811 5 1 0 1.942376 0.498509 1.290941 6 6 0 0.667756 0.900953 -0.467192 7 6 0 -0.709555 0.946399 0.242634 8 6 0 -1.384393 -0.395467 0.327295 9 6 0 -2.590832 -0.676063 -0.166943 10 1 0 -3.030110 -1.666474 -0.079764 11 1 0 -3.190026 0.076541 -0.676645 12 1 0 -0.816717 -1.182481 0.824605 13 1 0 -0.562424 1.348562 1.257261 14 1 0 -1.361702 1.655173 -0.282692 15 1 0 1.015965 1.936890 -0.593414 16 1 0 0.546378 0.480071 -1.472879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 H 1.088285 2.117747 0.000000 4 H 1.086887 2.119184 1.849989 0.000000 5 H 2.093320 1.092293 3.076139 2.436279 0.000000 6 C 2.524632 1.504902 2.793564 3.514317 2.208540 7 C 3.620717 2.554693 3.927274 4.509627 2.886570 8 C 3.798905 3.136050 3.941232 4.602089 3.577038 9 C 4.940156 4.396813 4.879968 5.766695 4.904592 10 H 5.417376 5.078704 5.285317 6.142175 5.593890 11 H 5.652156 4.993456 5.543462 6.563351 5.512804 12 H 3.312891 2.891955 3.554882 3.932946 3.264321 13 H 3.970449 2.754876 4.524570 4.687351 2.645325 14 H 4.536860 3.478941 4.709863 5.490336 3.838114 15 H 3.218813 2.133996 3.540792 4.127747 2.545186 16 H 2.654264 2.143212 2.468710 3.738139 3.096426 6 7 8 9 10 6 C 0.000000 7 C 1.550130 0.000000 8 C 2.554062 1.504386 0.000000 9 C 3.632565 2.517805 1.333605 0.000000 10 H 4.518407 3.509419 2.118854 1.086959 0.000000 11 H 3.950444 2.784684 2.119198 1.088689 1.849309 12 H 2.865851 2.209594 1.090396 2.094544 2.439516 13 H 2.165048 1.101295 2.140586 3.200298 4.119169 14 H 2.172921 1.097098 2.139561 2.637958 3.722647 15 H 1.100158 2.158116 3.471212 4.474191 5.442315 16 H 1.096942 2.176652 2.781199 3.589457 4.397691 11 12 13 14 15 11 H 0.000000 12 H 3.077578 0.000000 13 H 3.501760 2.580317 0.000000 14 H 2.447457 3.094413 1.761905 0.000000 15 H 4.599803 3.885869 2.502486 2.414376 0.000000 16 H 3.841554 3.146513 3.072032 2.537356 1.765303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346344 -0.951292 0.145621 2 6 0 -1.706983 0.130478 -0.301675 3 1 0 -2.152005 -1.360144 1.135286 4 1 0 -3.090870 -1.467095 -0.455171 5 1 0 -1.934154 0.502188 -1.303339 6 6 0 -0.667475 0.907866 0.459783 7 6 0 0.713826 0.944522 -0.242760 8 6 0 1.383768 -0.400385 -0.317464 9 6 0 2.586390 -0.683418 0.184628 10 1 0 3.022188 -1.675958 0.104479 11 1 0 3.185807 0.069204 0.694041 12 1 0 0.815665 -1.187482 -0.814153 13 1 0 0.573789 1.342481 -1.260045 14 1 0 1.365937 1.653179 0.282770 15 1 0 -1.012236 1.945754 0.579254 16 1 0 -0.553215 0.491248 1.468077 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057809 1.8562615 1.6103292 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72194 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007558 0.684269 0.369255 0.364646 -0.047392 -0.035079 2 C 0.684269 4.767295 -0.034785 -0.024837 0.366366 0.402617 3 H 0.369255 -0.034785 0.570651 -0.043572 0.006123 -0.012320 4 H 0.364646 -0.024837 -0.043572 0.568992 -0.008274 0.005031 5 H -0.047392 0.366366 0.006123 -0.008274 0.612346 -0.058211 6 C -0.035079 0.402617 -0.012320 0.005031 -0.058211 5.052026 7 C -0.001487 -0.046794 0.000224 -0.000124 -0.001344 0.344350 8 C 0.000576 -0.003544 0.000022 -0.000029 -0.000439 -0.046181 9 C 0.000122 0.000197 -0.000009 0.000001 -0.000007 -0.000981 10 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.000119 11 H -0.000001 0.000009 0.000000 0.000000 0.000000 0.000134 12 H 0.002269 0.008092 0.000054 0.000036 0.000132 -0.003506 13 H 0.000216 -0.005499 0.000022 0.000004 0.004442 -0.045820 14 H -0.000091 0.004308 -0.000008 0.000003 -0.000071 -0.029086 15 H 0.000964 -0.034318 0.000149 -0.000211 -0.002071 0.359605 16 H -0.006400 -0.039244 0.006851 0.000060 0.005396 0.365763 7 8 9 10 11 12 1 C -0.001487 0.000576 0.000122 0.000002 -0.000001 0.002269 2 C -0.046794 -0.003544 0.000197 0.000002 0.000009 0.008092 3 H 0.000224 0.000022 -0.000009 0.000000 0.000000 0.000054 4 H -0.000124 -0.000029 0.000001 0.000000 0.000000 0.000036 5 H -0.001344 -0.000439 -0.000007 0.000000 0.000000 0.000132 6 C 0.344350 -0.046181 -0.000981 -0.000119 0.000134 -0.003506 7 C 5.066794 0.395991 -0.034875 0.005046 -0.012368 -0.058080 8 C 0.395991 4.771146 0.685401 -0.026045 -0.034917 0.366789 9 C -0.034875 0.685401 5.009171 0.366551 0.367732 -0.045464 10 H 0.005046 -0.026045 0.366551 0.569431 -0.044167 -0.007781 11 H -0.012368 -0.034917 0.367732 -0.044167 0.577877 0.005910 12 H -0.058080 0.366789 -0.045464 -0.007781 0.005910 0.593643 13 H 0.365010 -0.036259 0.000224 -0.000217 0.000193 -0.001114 14 H 0.363186 -0.039719 -0.006152 0.000048 0.007215 0.005396 15 H -0.037634 0.005399 -0.000035 0.000003 -0.000015 0.000061 16 H -0.036372 -0.002275 0.001506 -0.000046 0.000049 0.000036 13 14 15 16 1 C 0.000216 -0.000091 0.000964 -0.006400 2 C -0.005499 0.004308 -0.034318 -0.039244 3 H 0.000022 -0.000008 0.000149 0.006851 4 H 0.000004 0.000003 -0.000211 0.000060 5 H 0.004442 -0.000071 -0.002071 0.005396 6 C -0.045820 -0.029086 0.359605 0.365763 7 C 0.365010 0.363186 -0.037634 -0.036372 8 C -0.036259 -0.039719 0.005399 -0.002275 9 C 0.000224 -0.006152 -0.000035 0.001506 10 H -0.000217 0.000048 0.000003 -0.000046 11 H 0.000193 0.007215 -0.000015 0.000049 12 H -0.001114 0.005396 0.000061 0.000036 13 H 0.606817 -0.034637 -0.002237 0.005776 14 H -0.034637 0.596557 -0.003733 -0.002256 15 H -0.002237 -0.003733 0.604318 -0.033752 16 H 0.005776 -0.002256 -0.033752 0.589717 Mulliken charges: 1 1 C -0.339426 2 C -0.044134 3 H 0.137343 4 H 0.138275 5 H 0.123005 6 C -0.298223 7 C -0.311523 8 C -0.035918 9 C -0.343382 10 H 0.137291 11 H 0.132350 12 H 0.133529 13 H 0.143079 14 H 0.139041 15 H 0.143505 16 H 0.145189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063808 2 C 0.078871 6 C -0.009529 7 C -0.029404 8 C 0.097611 9 C -0.073742 Electronic spatial extent (au): = 790.1889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4412 XXY= -4.3094 XXZ= 0.8178 XZZ= -3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0837 YYYY= -212.0985 ZZZZ= -92.1656 XXXY= 9.6282 XXXZ= 24.4499 YYYX= -3.9227 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7128 XXZZ= -148.1179 YYZZ= -51.0895 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792585303D+02 E-N=-9.733602562476D+02 KE= 2.322205843544D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RB3LYP|6-31G(d)|C6H10|MYH11|06-N ov-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||gauche3-631g||0,1|C ,2.3409424392,-0.9633769318,-0.1533659648|C,1.7083017049,0.1230132279, 0.2922837169|H,2.1396182828,-1.3760877159,-1.1400278818|H,3.0866751174 ,-1.4793157402,0.445811441|H,1.9423758768,0.498509138,1.2909413665|C,0 .6677559925,0.9009530986,-0.4671918101|C,-0.7095546658,0.9463985434,0. 242634012|C,-1.3843928421,-0.3954672042,0.3272954064|C,-2.590832468,-0 .6760634015,-0.1669433222|H,-3.0301100183,-1.6664744346,-0.0797638526| H,-3.1900262957,0.0765414513,-0.676644611|H,-0.8167172514,-1.182481495 4,0.8246052455|H,-0.5624235449,1.3485618939,1.2572606888|H,-1.36170175 34,1.6551725035,-0.2826916726|H,1.0159645893,1.9368901226,-0.593413787 4|H,0.5463775768,0.4800706743,-1.4728791346||Version=EM64W-G09RevD.01| State=1-A|HF=-234.6113293|RMSD=4.380e-009|RMSF=3.812e-006|Dipole=0.060 2318,0.1406262,0.0293271|Quadrupole=-0.8247703,0.8799427,-0.0551724,-0 .4893705,1.2003247,0.0287392|PG=C01 [X(C6H10)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 23:35:22 2014.