Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2148. 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 08-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\chair_ts_631G.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41243 0. 0.2777 H -1.80421 0.00001 1.27968 C -0.97704 -1.20618 -0.25677 H -1.30075 -2.12576 0.19856 H -0.82282 -1.27804 -1.31744 C -0.97701 1.20616 -0.25679 H -1.30076 2.12578 0.19846 H -0.8228 1.27793 -1.31748 C 1.41245 0.00001 -0.2777 H 1.80422 0.00003 -1.27968 C 0.97703 -1.20616 0.25676 H 1.3008 -2.12576 -0.1985 H 0.82282 -1.27798 1.31745 C 0.977 1.20617 0.25679 H 1.30068 2.1258 -0.19848 H 0.82279 1.27794 1.31749 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,11) 2.0204 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,14) 2.0204 estimate D2E/DX2 ! ! R10 R(9,10) 1.0758 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1918 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1924 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5003 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0073 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8769 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.8478 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8191 estimate D2E/DX2 ! ! A8 A(4,3,11) 100.569 estimate D2E/DX2 ! ! A9 A(5,3,11) 96.437 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0088 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8729 estimate D2E/DX2 ! ! A12 A(1,6,14) 101.8484 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8192 estimate D2E/DX2 ! ! A14 A(7,6,14) 100.5701 estimate D2E/DX2 ! ! A15 A(8,6,14) 96.4395 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1922 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1924 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4989 estimate D2E/DX2 ! ! A19 A(3,11,9) 101.8499 estimate D2E/DX2 ! ! A20 A(3,11,12) 100.5721 estimate D2E/DX2 ! ! A21 A(3,11,13) 96.4373 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0086 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8739 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8177 estimate D2E/DX2 ! ! A25 A(6,14,9) 101.8493 estimate D2E/DX2 ! ! A26 A(6,14,15) 100.5668 estimate D2E/DX2 ! ! A27 A(6,14,16) 96.4397 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0092 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8729 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8199 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.078 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.5007 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.228 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.7703 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.8069 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 68.4643 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.083 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.5016 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 91.2253 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7752 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8062 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -68.4669 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9761 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.879 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.3697 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.8758 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.2213 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.53 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.3722 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.5307 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.282 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9802 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 177.8817 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -66.3652 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 177.8822 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.2164 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.5368 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -66.3648 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.5367 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.2898 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -91.2262 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0853 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.502 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 68.4631 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7747 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8087 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 91.2242 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.0808 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.5018 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -68.4651 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7701 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.809 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412429 0.000004 0.277695 2 1 0 -1.804209 0.000011 1.279675 3 6 0 -0.977040 -1.206176 -0.256770 4 1 0 -1.300753 -2.125761 0.198563 5 1 0 -0.822816 -1.278044 -1.317445 6 6 0 -0.977012 1.206161 -0.256792 7 1 0 -1.300755 2.125782 0.198458 8 1 0 -0.822796 1.277932 -1.317483 9 6 0 1.412451 0.000013 -0.277697 10 1 0 1.804220 0.000029 -1.279679 11 6 0 0.977035 -1.206159 0.256760 12 1 0 1.300802 -2.125763 -0.198497 13 1 0 0.822815 -1.277975 1.317447 14 6 0 0.977001 1.206167 0.256795 15 1 0 1.300679 2.125799 -0.198477 16 1 0 0.822789 1.277935 1.317485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121264 0.000000 4 H 2.130166 2.437454 1.075990 0.000000 5 H 2.127327 3.056402 1.074235 1.801479 0.000000 6 C 1.389274 2.121269 2.412337 3.378441 2.705557 7 H 2.130184 2.437499 3.378457 4.251543 3.756650 8 H 2.127290 3.056384 2.705493 3.756589 2.555976 9 C 2.878959 3.573837 2.676750 3.479542 2.776855 10 H 3.573828 4.423919 3.199481 4.042900 2.921681 11 C 2.676715 3.199456 2.020426 2.457106 2.392228 12 H 3.479550 4.042895 2.457152 2.631681 2.545668 13 H 2.776802 2.921632 2.392236 2.545620 3.106567 14 C 2.676685 3.199410 3.146652 4.036495 3.448025 15 H 3.479469 4.042802 4.036516 5.000086 4.165029 16 H 2.776774 2.921582 3.447966 4.164921 4.022922 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074243 1.801491 0.000000 9 C 2.676708 3.479526 2.776790 0.000000 10 H 3.199423 4.042844 2.921589 1.075849 0.000000 11 C 3.146637 4.036528 3.447947 1.389274 2.121266 12 H 4.036527 5.000130 4.164965 2.130178 2.437493 13 H 3.447976 4.165003 4.022879 2.127300 3.056389 14 C 2.020381 2.457085 2.392231 1.389282 2.121276 15 H 2.457034 2.631543 2.545624 2.130196 2.437509 16 H 2.392234 2.545684 3.106607 2.127297 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074242 1.801472 0.000000 14 C 2.412326 3.378445 2.705497 0.000000 15 H 3.378451 4.251562 3.756602 1.075995 0.000000 16 H 2.705486 3.756575 2.555911 1.074242 1.801498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412429 -0.000004 0.277695 2 1 0 1.804209 -0.000011 1.279675 3 6 0 0.977040 1.206176 -0.256770 4 1 0 1.300753 2.125761 0.198563 5 1 0 0.822816 1.278044 -1.317445 6 6 0 0.977012 -1.206161 -0.256792 7 1 0 1.300755 -2.125782 0.198458 8 1 0 0.822796 -1.277932 -1.317483 9 6 0 -1.412451 -0.000013 -0.277697 10 1 0 -1.804220 -0.000029 -1.279679 11 6 0 -0.977034 1.206159 0.256760 12 1 0 -1.300802 2.125763 -0.198497 13 1 0 -0.822815 1.277975 1.317447 14 6 0 -0.977001 -1.206167 0.256795 15 1 0 -1.300679 -2.125799 -0.198477 16 1 0 -0.822789 -1.277935 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906957 4.0339036 2.4717546 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 231.7616321925 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= 4.05D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.554419883 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0088 ********************************************************************** 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 -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80946 -0.75411 -0.69867 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36276 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19862 Alpha virt. eigenvalues -- 0.00315 0.05042 0.11106 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14414 0.15286 0.15850 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22948 0.31506 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36529 0.50415 0.50718 0.51347 Alpha virt. eigenvalues -- 0.52547 0.57457 0.57527 0.60770 0.63213 Alpha virt. eigenvalues -- 0.63414 0.65706 0.67288 0.73337 0.75329 Alpha virt. eigenvalues -- 0.80035 0.81749 0.82565 0.85338 0.87110 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91304 0.95033 0.95385 Alpha virt. eigenvalues -- 0.96035 0.97171 0.99106 1.07669 1.17182 Alpha virt. eigenvalues -- 1.18931 1.22744 1.23590 1.38002 1.39786 Alpha virt. eigenvalues -- 1.41915 1.54302 1.56241 1.56324 1.73331 Alpha virt. eigenvalues -- 1.74435 1.74774 1.79716 1.81801 1.90161 Alpha virt. eigenvalues -- 1.99385 2.02590 2.04834 2.07414 2.08753 Alpha virt. eigenvalues -- 2.10250 2.24499 2.27062 2.27315 2.27766 Alpha virt. eigenvalues -- 2.30197 2.30997 2.33057 2.50891 2.54261 Alpha virt. eigenvalues -- 2.60302 2.60512 2.77896 2.81349 2.86797 Alpha virt. eigenvalues -- 2.89754 4.17403 4.27040 4.28241 4.41854 Alpha virt. eigenvalues -- 4.42270 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786231 0.379942 0.566672 -0.028269 -0.033452 0.566661 2 H 0.379942 0.617833 -0.054906 -0.007555 0.005997 -0.054909 3 C 0.566672 -0.054906 5.088375 0.362204 0.377047 -0.046229 4 H -0.028269 -0.007555 0.362204 0.574610 -0.042437 0.005824 5 H -0.033452 0.005997 0.377047 -0.042437 0.571778 -0.009274 6 C 0.566661 -0.054909 -0.046229 0.005824 -0.009274 5.088380 7 H -0.028268 -0.007554 0.005824 -0.000231 -0.000096 0.362204 8 H -0.033456 0.005997 -0.009274 -0.000096 0.005322 0.377045 9 C -0.052431 -0.000373 -0.038341 0.001937 -0.006980 -0.038343 10 H -0.000374 0.000027 -0.001124 -0.000045 0.001551 -0.001124 11 C -0.038342 -0.001123 0.137337 -0.008704 -0.020629 -0.023395 12 H 0.001937 -0.000045 -0.008704 -0.000772 -0.002027 0.000595 13 H -0.006981 0.001552 -0.020630 -0.002027 0.002259 -0.000205 14 C -0.038344 -0.001124 -0.023396 0.000595 -0.000205 0.137354 15 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008708 16 H -0.006981 0.001552 -0.000205 -0.000044 0.000080 -0.020631 7 8 9 10 11 12 1 C -0.028268 -0.033456 -0.052431 -0.000374 -0.038342 0.001937 2 H -0.007554 0.005997 -0.000373 0.000027 -0.001123 -0.000045 3 C 0.005824 -0.009274 -0.038341 -0.001124 0.137337 -0.008704 4 H -0.000231 -0.000096 0.001937 -0.000045 -0.008704 -0.000772 5 H -0.000096 0.005322 -0.006980 0.001551 -0.020629 -0.002027 6 C 0.362204 0.377045 -0.038343 -0.001124 -0.023395 0.000595 7 H 0.574608 -0.042435 0.001938 -0.000045 0.000595 -0.000002 8 H -0.042435 0.571786 -0.006981 0.001552 -0.000205 -0.000044 9 C 0.001938 -0.006981 4.786238 0.379943 0.566671 -0.028269 10 H -0.000045 0.001552 0.379943 0.617834 -0.054908 -0.007554 11 C 0.000595 -0.000205 0.566671 -0.054908 5.088381 0.362204 12 H -0.000002 -0.000044 -0.028269 -0.007554 0.362204 0.574611 13 H -0.000044 0.000080 -0.033455 0.005997 0.377046 -0.042438 14 C -0.008707 -0.020631 0.566657 -0.054907 -0.046229 0.005824 15 H -0.000773 -0.002027 -0.028269 -0.007554 0.005824 -0.000231 16 H -0.002027 0.002260 -0.033455 0.005997 -0.009275 -0.000096 13 14 15 16 1 C -0.006981 -0.038344 0.001938 -0.006981 2 H 0.001552 -0.001124 -0.000045 0.001552 3 C -0.020630 -0.023396 0.000595 -0.000205 4 H -0.002027 0.000595 -0.000002 -0.000044 5 H 0.002259 -0.000205 -0.000044 0.000080 6 C -0.000205 0.137354 -0.008708 -0.020631 7 H -0.000044 -0.008707 -0.000773 -0.002027 8 H 0.000080 -0.020631 -0.002027 0.002260 9 C -0.033455 0.566657 -0.028269 -0.033455 10 H 0.005997 -0.054907 -0.007554 0.005997 11 C 0.377046 -0.046229 0.005824 -0.009275 12 H -0.042438 0.005824 -0.000231 -0.000096 13 H 0.571788 -0.009274 -0.000096 0.005323 14 C -0.009274 5.088382 0.362204 0.377045 15 H -0.000096 0.362204 0.574608 -0.042434 16 H 0.005323 0.377045 -0.042434 0.571784 Mulliken charges: 1 1 C -0.036482 2 H 0.114734 3 C -0.335246 4 H 0.145013 5 H 0.151110 6 C -0.335245 7 H 0.145015 8 H 0.151107 9 C -0.036487 10 H 0.114732 11 C -0.335249 12 H 0.145012 13 H 0.151106 14 C -0.335243 15 H 0.145016 16 H 0.151107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078252 3 C -0.039123 6 C -0.039123 9 C 0.078246 11 C -0.039131 14 C -0.039121 Electronic spatial extent (au): = 567.5740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2013 YY= -35.4643 ZZ= -36.1373 XY= -0.0001 XZ= 1.7062 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2670 YY= 2.4700 ZZ= 1.7970 XY= -0.0001 XZ= 1.7062 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0004 ZZZ= -0.0001 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0002 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6947 YYYY= -312.4192 ZZZZ= -90.7571 XXXY= -0.0012 XXXZ= 10.3630 YYYX= -0.0010 YYYZ= 0.0004 ZZZX= 1.5170 ZZZY= -0.0002 XXYY= -110.9268 XXZZ= -72.9716 YYZZ= -69.1454 XXYZ= 0.0001 YYXZ= 3.5257 ZZXY= 0.0002 N-N= 2.317616321925D+02 E-N=-1.005918763789D+03 KE= 2.325128582859D+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 -0.009032692 -0.000006832 -0.004086287 2 1 -0.002581219 0.000000149 0.009815113 3 6 0.005739194 -0.002044642 0.004198541 4 1 -0.003750419 -0.008028018 0.002736465 5 1 0.000681694 -0.001074798 -0.009254269 6 6 0.005742792 0.002049313 0.004189199 7 1 -0.003749301 0.008024673 0.002735757 8 1 0.000682624 0.001078231 -0.009248688 9 6 0.009024871 0.000001133 0.004084999 10 1 0.002582443 0.000000427 -0.009816104 11 6 -0.005733040 -0.002046067 -0.004185397 12 1 0.003748135 -0.008027619 -0.002739421 13 1 -0.000682907 -0.001076052 0.009249555 14 6 -0.005742026 0.002047056 -0.004194896 15 1 0.003752367 0.008024300 -0.002733780 16 1 -0.000682516 0.001078745 0.009249213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009816104 RMS 0.005231944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012607378 RMS 0.004214442 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04464 0.05979 0.05989 0.06169 Eigenvalues --- 0.06636 0.06934 0.06948 0.07008 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08494 0.08686 Eigenvalues --- 0.09235 0.10530 0.11492 0.14266 0.14737 Eigenvalues --- 0.15081 0.16956 0.22074 0.36483 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36501 0.36699 Eigenvalues --- 0.36699 0.36699 0.36700 0.43190 0.44695 Eigenvalues --- 0.47444 0.47445 RFO step: Lambda=-4.39874322D-03 EMin= 7.87198163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02014939 RMS(Int)= 0.00013274 Iteration 2 RMS(Cart)= 0.00007865 RMS(Int)= 0.00005455 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01008 0.00000 0.02729 0.02729 2.06036 R2 2.62535 0.01260 0.00000 0.02631 0.02631 2.65166 R3 2.62535 0.01261 0.00000 0.02633 0.02633 2.65168 R4 2.03333 0.00915 0.00000 0.02478 0.02478 2.05810 R5 2.03001 0.00931 0.00000 0.02506 0.02506 2.05507 R6 3.81805 0.00289 0.00000 0.03239 0.03239 3.85044 R7 2.03334 0.00914 0.00000 0.02477 0.02477 2.05810 R8 2.03003 0.00930 0.00000 0.02504 0.02504 2.05507 R9 3.81797 0.00289 0.00000 0.03236 0.03236 3.85032 R10 2.03306 0.01008 0.00000 0.02730 0.02730 2.06036 R11 2.62535 0.01260 0.00000 0.02632 0.02632 2.65166 R12 2.62536 0.01260 0.00000 0.02632 0.02632 2.65168 R13 2.03333 0.00915 0.00000 0.02478 0.02478 2.05810 R14 2.03002 0.00930 0.00000 0.02505 0.02505 2.05507 R15 2.03334 0.00914 0.00000 0.02477 0.02477 2.05810 R16 2.03002 0.00930 0.00000 0.02505 0.02505 2.05507 A1 2.06284 -0.00023 0.00000 -0.00575 -0.00584 2.05699 A2 2.06285 -0.00023 0.00000 -0.00575 -0.00584 2.05700 A3 2.10313 0.00014 0.00000 0.00259 0.00242 2.10555 A4 2.07707 0.00004 0.00000 0.00077 0.00063 2.07770 A5 2.07479 -0.00030 0.00000 -0.00471 -0.00476 2.07003 A6 1.77758 0.00059 0.00000 0.01091 0.01085 1.78843 A7 1.98652 -0.00043 0.00000 -0.00823 -0.00828 1.97824 A8 1.75526 0.00087 0.00000 0.01018 0.01015 1.76541 A9 1.68314 -0.00027 0.00000 -0.00003 0.00001 1.68315 A10 2.07710 0.00004 0.00000 0.00075 0.00061 2.07771 A11 2.07472 -0.00030 0.00000 -0.00467 -0.00472 2.07000 A12 1.77759 0.00059 0.00000 0.01092 0.01086 1.78845 A13 1.98652 -0.00043 0.00000 -0.00824 -0.00829 1.97823 A14 1.75528 0.00087 0.00000 0.01017 0.01014 1.76542 A15 1.68319 -0.00027 0.00000 -0.00005 -0.00001 1.68318 A16 2.06284 -0.00023 0.00000 -0.00574 -0.00584 2.05700 A17 2.06285 -0.00024 0.00000 -0.00575 -0.00585 2.05700 A18 2.10310 0.00015 0.00000 0.00260 0.00243 2.10553 A19 1.77762 0.00059 0.00000 0.01089 0.01083 1.78845 A20 1.75531 0.00087 0.00000 0.01015 0.01012 1.76544 A21 1.68315 -0.00027 0.00000 -0.00004 0.00000 1.68315 A22 2.07709 0.00004 0.00000 0.00076 0.00062 2.07771 A23 2.07474 -0.00030 0.00000 -0.00467 -0.00472 2.07002 A24 1.98649 -0.00043 0.00000 -0.00822 -0.00827 1.97822 A25 1.77761 0.00059 0.00000 0.01091 0.01085 1.78845 A26 1.75522 0.00087 0.00000 0.01020 0.01018 1.76540 A27 1.68319 -0.00027 0.00000 -0.00004 0.00000 1.68319 A28 2.07710 0.00004 0.00000 0.00075 0.00061 2.07771 A29 2.07472 -0.00030 0.00000 -0.00467 -0.00472 2.07000 A30 1.98653 -0.00043 0.00000 -0.00825 -0.00830 1.97823 D1 0.31552 0.00130 0.00000 0.02647 0.02645 0.34197 D2 2.87108 -0.00011 0.00000 0.00147 0.00150 2.87258 D3 -1.59223 -0.00016 0.00000 0.00655 0.00653 -1.58570 D4 3.10268 0.00023 0.00000 -0.00269 -0.00271 3.09997 D5 -0.62495 -0.00117 0.00000 -0.02769 -0.02766 -0.65261 D6 1.19493 -0.00123 0.00000 -0.02261 -0.02263 1.17230 D7 -0.31561 -0.00130 0.00000 -0.02645 -0.02643 -0.34204 D8 -2.87109 0.00011 0.00000 -0.00147 -0.00150 -2.87259 D9 1.59218 0.00016 0.00000 -0.00654 -0.00652 1.58566 D10 -3.10276 -0.00023 0.00000 0.00272 0.00273 -3.10003 D11 0.62494 0.00117 0.00000 0.02770 0.02766 0.65260 D12 -1.19497 0.00123 0.00000 0.02262 0.02264 -1.17233 D13 -0.95951 0.00064 0.00000 0.01164 0.01172 -0.94780 D14 -3.10457 0.00006 0.00000 0.00316 0.00316 -3.10141 D15 1.15837 0.00039 0.00000 0.00953 0.00958 1.16795 D16 -3.10452 0.00006 0.00000 0.00312 0.00313 -3.10139 D17 1.03361 -0.00051 0.00000 -0.00536 -0.00542 1.02818 D18 -0.98663 -0.00018 0.00000 0.00102 0.00099 -0.98565 D19 1.15841 0.00039 0.00000 0.00950 0.00954 1.16796 D20 -0.98665 -0.00018 0.00000 0.00102 0.00099 -0.98566 D21 -3.00689 0.00015 0.00000 0.00739 0.00740 -2.99948 D22 0.95959 -0.00064 0.00000 -0.01165 -0.01173 0.94785 D23 3.10462 -0.00006 0.00000 -0.00316 -0.00317 3.10145 D24 -1.15829 -0.00039 0.00000 -0.00956 -0.00960 -1.16789 D25 3.10463 -0.00006 0.00000 -0.00317 -0.00317 3.10146 D26 -1.03352 0.00051 0.00000 0.00533 0.00539 -1.02813 D27 0.98675 0.00018 0.00000 -0.00107 -0.00104 0.98571 D28 -1.15828 -0.00039 0.00000 -0.00956 -0.00960 -1.16789 D29 0.98675 0.00018 0.00000 -0.00107 -0.00104 0.98571 D30 3.00702 -0.00015 0.00000 -0.00746 -0.00747 2.99955 D31 -1.59220 -0.00016 0.00000 0.00654 0.00652 -1.58568 D32 0.31565 0.00130 0.00000 0.02641 0.02639 0.34203 D33 2.87110 -0.00011 0.00000 0.00147 0.00150 2.87260 D34 1.19491 -0.00123 0.00000 -0.02260 -0.02261 1.17229 D35 3.10275 0.00023 0.00000 -0.00273 -0.00274 3.10001 D36 -0.62498 -0.00117 0.00000 -0.02766 -0.02763 -0.65261 D37 1.59216 0.00016 0.00000 -0.00654 -0.00651 1.58565 D38 -0.31557 -0.00130 0.00000 -0.02647 -0.02645 -0.34202 D39 -2.87110 0.00011 0.00000 -0.00146 -0.00149 -2.87259 D40 -1.19494 0.00123 0.00000 0.02260 0.02261 -1.17233 D41 -3.10267 -0.00024 0.00000 0.00266 0.00267 -3.10000 D42 0.62498 0.00117 0.00000 0.02767 0.02764 0.65262 Item Value Threshold Converged? Maximum Force 0.012607 0.000450 NO RMS Force 0.004214 0.000300 NO Maximum Displacement 0.044915 0.001800 NO RMS Displacement 0.020133 0.001200 NO Predicted change in Energy=-2.247455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436197 -0.000006 0.274514 2 1 0 -1.827410 0.000001 1.292204 3 6 0 -0.986349 -1.219113 -0.254995 4 1 0 -1.321781 -2.149528 0.201024 5 1 0 -0.834595 -1.295845 -1.329112 6 6 0 -0.986324 1.219091 -0.255022 7 1 0 -1.321782 2.149524 0.200940 8 1 0 -0.834571 1.295770 -1.329144 9 6 0 1.436203 0.000013 -0.274514 10 1 0 1.827407 0.000025 -1.292208 11 6 0 0.986356 -1.219093 0.255005 12 1 0 1.321822 -2.149516 -0.200974 13 1 0 0.834600 -1.295800 1.329126 14 6 0 0.986308 1.219103 0.255017 15 1 0 1.321731 2.149542 -0.200961 16 1 0 0.834563 1.295787 1.329140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090294 0.000000 3 C 1.403198 2.141833 0.000000 4 H 2.153819 2.463090 1.089101 0.000000 5 H 2.147729 3.088074 1.087494 1.818638 0.000000 6 C 1.403207 2.141848 2.438204 3.415860 2.738904 7 H 2.153830 2.463121 3.415862 4.299052 3.801182 8 H 2.147721 3.088076 2.738881 3.801167 2.591615 9 C 2.924400 3.620191 2.712086 3.528901 2.819211 10 H 3.620183 4.476257 3.237179 4.094839 2.960894 11 C 2.712069 3.237167 2.037564 2.489201 2.414784 12 H 3.528902 4.094834 2.489221 2.673994 2.579067 13 H 2.819186 2.960872 2.414783 2.579040 3.138860 14 C 2.712036 3.237125 3.177481 4.083855 3.485702 15 H 3.528852 4.094772 4.083869 5.062781 4.218194 16 H 2.819161 2.960832 3.485675 4.218135 4.070498 6 7 8 9 10 6 C 0.000000 7 H 1.089101 0.000000 8 H 1.087496 1.818634 0.000000 9 C 2.712042 3.528873 2.819158 0.000000 10 H 3.237122 4.094781 2.960819 1.090295 0.000000 11 C 3.177472 4.083871 3.485662 1.403200 2.141841 12 H 4.083867 5.062798 4.218151 2.153825 2.463114 13 H 3.485680 4.218180 4.070475 2.147723 3.088076 14 C 2.037502 2.489154 2.414756 1.403208 2.141847 15 H 2.489132 2.673890 2.579024 2.153832 2.463119 16 H 2.414763 2.579056 3.138867 2.147721 3.088075 11 12 13 14 15 11 C 0.000000 12 H 1.089102 0.000000 13 H 1.087496 1.818631 0.000000 14 C 2.438196 3.415859 2.738880 0.000000 15 H 3.415857 4.299058 3.801163 1.089101 0.000000 16 H 2.738873 3.801155 2.591587 1.087495 1.818636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436424 -0.000035 0.273320 2 1 0 1.828481 -0.000049 1.290686 3 6 0 0.986171 1.219082 -0.255821 4 1 0 1.322008 2.149490 0.199916 5 1 0 0.833528 1.295814 -1.329812 6 6 0 0.986077 -1.219121 -0.255836 7 1 0 1.321887 -2.149562 0.199852 8 1 0 0.833430 -1.295801 -1.329832 9 6 0 -1.436432 0.000025 -0.273323 10 1 0 -1.828479 0.000020 -1.290693 11 6 0 -0.986110 1.219120 0.255817 12 1 0 -1.321928 2.149551 -0.199888 13 1 0 -0.833461 1.295828 1.329810 14 6 0 -0.986131 -1.219076 0.255840 15 1 0 -1.321959 -2.149507 -0.199855 16 1 0 -0.833497 -1.295759 1.329836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5003637 3.9370930 2.4119343 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 229.1834281859 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= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000601 0.000013 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556587896 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.001450620 -0.000002660 -0.001562625 2 1 0.000565381 0.000000770 0.000278129 3 6 0.002383766 0.000592724 0.001649887 4 1 -0.000598929 0.000219497 -0.000300162 5 1 -0.000195754 -0.000074101 -0.000080817 6 6 0.002390283 -0.000592279 0.001649548 7 1 -0.000599301 -0.000219624 -0.000299350 8 1 -0.000196603 0.000075106 -0.000080476 9 6 0.001447355 -0.000002687 0.001562426 10 1 -0.000564924 -0.000000046 -0.000277846 11 6 -0.002380049 0.000592724 -0.001647382 12 1 0.000597605 0.000219864 0.000298614 13 1 0.000195570 -0.000074094 0.000080051 14 6 -0.002390683 -0.000591019 -0.001650769 15 1 0.000600651 -0.000219521 0.000300089 16 1 0.000196252 0.000075345 0.000080683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390683 RMS 0.000990851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272072 RMS 0.000326163 Search for a local minimum. Step number 2 out of a maximum of 98 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= -2.17D-03 DEPred=-2.25D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4172D-01 Trust test= 9.65D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00781 0.01597 0.02305 0.02339 0.03457 Eigenvalues --- 0.04372 0.04393 0.05902 0.05910 0.06200 Eigenvalues --- 0.06685 0.06878 0.06977 0.06981 0.08016 Eigenvalues --- 0.08027 0.08028 0.08046 0.08555 0.08842 Eigenvalues --- 0.09322 0.10510 0.11583 0.14391 0.14614 Eigenvalues --- 0.14952 0.17044 0.22082 0.36421 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36617 0.36699 Eigenvalues --- 0.36699 0.36700 0.36738 0.43313 0.44806 Eigenvalues --- 0.47445 0.49280 RFO step: Lambda=-1.13697863D-04 EMin= 7.81458053D-03 Quartic linear search produced a step of -0.00101. Iteration 1 RMS(Cart)= 0.00254376 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00001361 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00006 -0.00003 0.00082 0.00079 2.06115 R2 2.65166 -0.00074 -0.00003 -0.00092 -0.00095 2.65071 R3 2.65168 -0.00074 -0.00003 -0.00092 -0.00094 2.65073 R4 2.05810 -0.00013 -0.00003 0.00025 0.00022 2.05833 R5 2.05507 0.00006 -0.00003 0.00076 0.00074 2.05580 R6 3.85044 -0.00127 -0.00003 -0.01411 -0.01414 3.83630 R7 2.05810 -0.00013 -0.00003 0.00025 0.00022 2.05833 R8 2.05507 0.00006 -0.00003 0.00076 0.00074 2.05581 R9 3.85032 -0.00127 -0.00003 -0.01415 -0.01419 3.83613 R10 2.06036 0.00006 -0.00003 0.00082 0.00079 2.06115 R11 2.65166 -0.00074 -0.00003 -0.00093 -0.00095 2.65071 R12 2.65168 -0.00074 -0.00003 -0.00092 -0.00094 2.65073 R13 2.05810 -0.00013 -0.00003 0.00025 0.00022 2.05833 R14 2.05507 0.00006 -0.00003 0.00076 0.00073 2.05580 R15 2.05810 -0.00013 -0.00003 0.00025 0.00023 2.05833 R16 2.05507 0.00006 -0.00003 0.00076 0.00074 2.05581 A1 2.05699 0.00000 0.00001 -0.00205 -0.00208 2.05492 A2 2.05700 0.00000 0.00001 -0.00206 -0.00209 2.05492 A3 2.10555 -0.00012 0.00000 -0.00028 -0.00030 2.10524 A4 2.07770 -0.00024 0.00000 -0.00253 -0.00255 2.07515 A5 2.07003 -0.00006 0.00000 -0.00133 -0.00133 2.06870 A6 1.78843 0.00019 -0.00001 0.00343 0.00342 1.79185 A7 1.97824 -0.00005 0.00001 -0.00198 -0.00199 1.97625 A8 1.76541 0.00044 -0.00001 0.00557 0.00557 1.77098 A9 1.68315 -0.00004 0.00000 0.00099 0.00100 1.68415 A10 2.07771 -0.00024 0.00000 -0.00254 -0.00257 2.07514 A11 2.07000 -0.00006 0.00000 -0.00132 -0.00132 2.06868 A12 1.78845 0.00019 -0.00001 0.00344 0.00343 1.79187 A13 1.97823 -0.00005 0.00001 -0.00199 -0.00199 1.97624 A14 1.76542 0.00044 -0.00001 0.00557 0.00557 1.77099 A15 1.68318 -0.00004 0.00000 0.00100 0.00100 1.68418 A16 2.05700 0.00000 0.00001 -0.00206 -0.00208 2.05492 A17 2.05700 0.00000 0.00001 -0.00206 -0.00208 2.05492 A18 2.10553 -0.00012 0.00000 -0.00028 -0.00030 2.10524 A19 1.78845 0.00019 -0.00001 0.00342 0.00341 1.79185 A20 1.76544 0.00044 -0.00001 0.00556 0.00555 1.77099 A21 1.68315 -0.00004 0.00000 0.00099 0.00100 1.68414 A22 2.07771 -0.00024 0.00000 -0.00253 -0.00256 2.07515 A23 2.07002 -0.00006 0.00000 -0.00132 -0.00132 2.06870 A24 1.97822 -0.00005 0.00001 -0.00197 -0.00198 1.97624 A25 1.78845 0.00019 -0.00001 0.00344 0.00342 1.79187 A26 1.76540 0.00044 -0.00001 0.00558 0.00558 1.77098 A27 1.68319 -0.00004 0.00000 0.00099 0.00100 1.68418 A28 2.07771 -0.00024 0.00000 -0.00254 -0.00257 2.07514 A29 2.07000 -0.00006 0.00000 -0.00132 -0.00132 2.06868 A30 1.97823 -0.00005 0.00001 -0.00199 -0.00200 1.97624 D1 0.34197 0.00059 -0.00003 0.01447 0.01444 0.35641 D2 2.87258 -0.00003 0.00000 0.00362 0.00362 2.87620 D3 -1.58570 0.00002 -0.00001 0.00644 0.00644 -1.57927 D4 3.09997 0.00024 0.00000 0.00132 0.00131 3.10128 D5 -0.65261 -0.00037 0.00003 -0.00954 -0.00951 -0.66211 D6 1.17230 -0.00033 0.00002 -0.00671 -0.00669 1.16561 D7 -0.34204 -0.00059 0.00003 -0.01446 -0.01443 -0.35646 D8 -2.87259 0.00003 0.00000 -0.00359 -0.00360 -2.87619 D9 1.58566 -0.00002 0.00001 -0.00643 -0.00643 1.57923 D10 -3.10003 -0.00024 0.00000 -0.00131 -0.00130 -3.10134 D11 0.65260 0.00037 -0.00003 0.00956 0.00953 0.66212 D12 -1.17233 0.00033 -0.00002 0.00672 0.00669 -1.16564 D13 -0.94780 0.00003 -0.00001 0.00264 0.00263 -0.94517 D14 -3.10141 0.00005 0.00000 0.00190 0.00190 -3.09951 D15 1.16795 0.00001 -0.00001 0.00248 0.00247 1.17042 D16 -3.10139 0.00005 0.00000 0.00189 0.00189 -3.09950 D17 1.02818 0.00006 0.00001 0.00116 0.00116 1.02934 D18 -0.98565 0.00002 0.00000 0.00173 0.00173 -0.98392 D19 1.16796 0.00001 -0.00001 0.00247 0.00246 1.17042 D20 -0.98566 0.00002 0.00000 0.00174 0.00173 -0.98392 D21 -2.99948 -0.00001 -0.00001 0.00231 0.00230 -2.99718 D22 0.94785 -0.00004 0.00001 -0.00266 -0.00265 0.94520 D23 3.10145 -0.00005 0.00000 -0.00192 -0.00191 3.09954 D24 -1.16789 -0.00001 0.00001 -0.00250 -0.00249 -1.17039 D25 3.10146 -0.00005 0.00000 -0.00192 -0.00192 3.09954 D26 -1.02813 -0.00006 -0.00001 -0.00118 -0.00118 -1.02931 D27 0.98571 -0.00002 0.00000 -0.00177 -0.00176 0.98395 D28 -1.16789 -0.00001 0.00001 -0.00250 -0.00250 -1.17038 D29 0.98571 -0.00002 0.00000 -0.00176 -0.00176 0.98395 D30 2.99955 0.00001 0.00001 -0.00235 -0.00234 2.99721 D31 -1.58568 0.00002 -0.00001 0.00643 0.00643 -1.57926 D32 0.34203 0.00059 -0.00003 0.01444 0.01440 0.35644 D33 2.87260 -0.00003 0.00000 0.00361 0.00361 2.87621 D34 1.17229 -0.00033 0.00002 -0.00671 -0.00669 1.16561 D35 3.10001 0.00024 0.00000 0.00129 0.00129 3.10130 D36 -0.65261 -0.00037 0.00003 -0.00953 -0.00950 -0.66211 D37 1.58565 -0.00002 0.00001 -0.00643 -0.00642 1.57923 D38 -0.34202 -0.00059 0.00003 -0.01447 -0.01444 -0.35646 D39 -2.87259 0.00003 0.00000 -0.00360 -0.00360 -2.87619 D40 -1.17233 0.00033 -0.00002 0.00671 0.00669 -1.16564 D41 -3.10000 -0.00024 0.00000 -0.00133 -0.00133 -3.10133 D42 0.65262 0.00037 -0.00003 0.00955 0.00951 0.66213 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.008806 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-5.690251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436308 -0.000010 0.272657 2 1 0 -1.822753 -0.000001 1.292615 3 6 0 -0.982825 -1.218573 -0.253662 4 1 0 -1.323856 -2.147754 0.201003 5 1 0 -0.832542 -1.296561 -1.328290 6 6 0 -0.982796 1.218548 -0.253680 7 1 0 -1.323852 2.147738 0.200947 8 1 0 -0.832530 1.296506 -1.328314 9 6 0 1.436309 0.000009 -0.272654 10 1 0 1.822747 0.000016 -1.292616 11 6 0 0.982839 -1.218553 0.253678 12 1 0 1.323892 -2.147738 -0.200964 13 1 0 0.832555 -1.296525 1.328308 14 6 0 0.982776 1.218565 0.253673 15 1 0 1.323809 2.147757 -0.200967 16 1 0 0.832514 1.296530 1.328306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090713 0.000000 3 C 1.402695 2.140413 0.000000 4 H 2.151879 2.460357 1.089220 0.000000 5 H 2.146767 3.087188 1.087884 1.817871 0.000000 6 C 1.402707 2.140425 2.437121 3.413949 2.739186 7 H 2.151885 2.460371 3.413945 4.295492 3.800415 8 H 2.146767 3.087190 2.739176 3.800413 2.593067 9 C 2.923918 3.615461 2.708784 3.529270 2.818359 10 H 3.615456 4.469126 3.230421 4.092056 2.955155 11 C 2.708779 3.230419 2.030081 2.487374 2.409215 12 H 3.529271 4.092056 2.487382 2.678086 2.577901 13 H 2.818349 2.955149 2.409213 2.577889 3.135292 14 C 2.708736 3.230371 3.171847 4.081106 3.481931 15 H 3.529231 4.092005 4.081117 5.061929 4.217112 16 H 2.818327 2.955116 3.481928 4.217088 4.068665 6 7 8 9 10 6 C 0.000000 7 H 1.089220 0.000000 8 H 1.087885 1.817865 0.000000 9 C 2.708739 3.529239 2.818324 0.000000 10 H 3.230368 4.092008 2.955106 1.090713 0.000000 11 C 3.171844 4.081118 3.481922 1.402696 2.140416 12 H 4.081111 5.061936 4.217094 2.151882 2.460367 13 H 3.481921 4.217106 4.068654 2.146765 3.087189 14 C 2.029995 2.487303 2.409168 1.402708 2.140425 15 H 2.487294 2.677992 2.577855 2.151887 2.460372 16 H 2.409173 2.577869 3.135283 2.146767 3.087190 11 12 13 14 15 11 C 0.000000 12 H 1.089220 0.000000 13 H 1.087885 1.817869 0.000000 14 C 2.437118 3.413949 2.739175 0.000000 15 H 3.413943 4.295495 3.800407 1.089220 0.000000 16 H 2.739172 3.800407 2.593054 1.087885 1.817866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436672 -0.000012 0.270727 2 1 0 1.824485 -0.000021 1.290166 3 6 0 0.982500 1.218555 -0.254989 4 1 0 1.324154 2.147733 0.199213 5 1 0 0.830776 1.296540 -1.329415 6 6 0 0.982436 -1.218566 -0.254994 7 1 0 1.324089 -2.147759 0.199181 8 1 0 0.830727 -1.296527 -1.329425 9 6 0 -1.436675 0.000007 -0.270729 10 1 0 -1.824481 0.000001 -1.290171 11 6 0 -0.982481 1.218566 0.254988 12 1 0 -1.324130 2.147753 -0.199201 13 1 0 -0.830754 1.296541 1.329414 14 6 0 -0.982453 -1.218551 0.254996 15 1 0 -1.324109 -2.147742 -0.199181 16 1 0 -0.830751 -1.296513 1.329427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5063442 3.9498760 2.4170011 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 229.3787204485 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= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000376 -0.000007 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556681636 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0102 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 -0.001171142 -0.000003802 -0.000151879 2 1 0.000262667 0.000000326 -0.000033045 3 6 0.002222523 -0.000211254 0.000625807 4 1 -0.000280445 0.000135243 -0.000227618 5 1 -0.000283566 -0.000069189 0.000064986 6 6 0.002233364 0.000214088 0.000626383 7 1 -0.000281094 -0.000135191 -0.000227513 8 1 -0.000285122 0.000069536 0.000064570 9 6 0.001169827 -0.000003643 0.000151978 10 1 -0.000262399 0.000000043 0.000033164 11 6 -0.002221197 -0.000211501 -0.000625106 12 1 0.000279858 0.000135478 0.000227075 13 1 0.000283611 -0.000069160 -0.000065140 14 6 -0.002233400 0.000214708 -0.000626853 15 1 0.000281621 -0.000135232 0.000227728 16 1 0.000284894 0.000069549 -0.000064536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233400 RMS 0.000728575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266440 RMS 0.000232362 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.37D-05 DEPred=-5.69D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 7.4288D-01 1.4468D-01 Trust test= 1.65D+00 RLast= 4.82D-02 DXMaxT set to 4.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01226 0.01649 0.02309 0.03088 Eigenvalues --- 0.03461 0.04375 0.05805 0.05883 0.05890 Eigenvalues --- 0.06219 0.06693 0.06975 0.06998 0.07427 Eigenvalues --- 0.08019 0.08032 0.08052 0.08179 0.09334 Eigenvalues --- 0.09351 0.10513 0.11618 0.14552 0.14741 Eigenvalues --- 0.14890 0.17070 0.22087 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36523 0.36609 0.36699 Eigenvalues --- 0.36699 0.36700 0.37492 0.43319 0.44808 Eigenvalues --- 0.47445 0.55591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.10234125D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83350 -1.83350 Iteration 1 RMS(Cart)= 0.00757112 RMS(Int)= 0.00010401 Iteration 2 RMS(Cart)= 0.00007056 RMS(Int)= 0.00008497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06115 -0.00012 0.00145 -0.00026 0.00119 2.06234 R2 2.65071 0.00024 -0.00174 0.00371 0.00196 2.65267 R3 2.65073 0.00024 -0.00173 0.00373 0.00200 2.65273 R4 2.05833 -0.00012 0.00041 0.00015 0.00056 2.05888 R5 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05702 R6 3.83630 -0.00126 -0.02593 -0.02702 -0.05295 3.78335 R7 2.05833 -0.00012 0.00041 0.00015 0.00056 2.05889 R8 2.05581 -0.00010 0.00135 -0.00014 0.00121 2.05702 R9 3.83613 -0.00127 -0.02601 -0.02717 -0.05319 3.78295 R10 2.06115 -0.00012 0.00145 -0.00026 0.00119 2.06234 R11 2.65071 0.00024 -0.00175 0.00371 0.00196 2.65267 R12 2.65073 0.00024 -0.00173 0.00373 0.00199 2.65273 R13 2.05833 -0.00012 0.00041 0.00014 0.00055 2.05888 R14 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05701 R15 2.05833 -0.00012 0.00041 0.00015 0.00056 2.05889 R16 2.05581 -0.00010 0.00135 -0.00014 0.00121 2.05702 A1 2.05492 0.00000 -0.00381 -0.00046 -0.00446 2.05046 A2 2.05492 0.00000 -0.00382 -0.00046 -0.00448 2.05044 A3 2.10524 -0.00006 -0.00056 -0.00092 -0.00162 2.10362 A4 2.07515 -0.00011 -0.00468 -0.00104 -0.00594 2.06921 A5 2.06870 -0.00005 -0.00244 -0.00154 -0.00410 2.06460 A6 1.79185 0.00008 0.00626 0.00197 0.00822 1.80007 A7 1.97625 -0.00007 -0.00365 -0.00299 -0.00681 1.96943 A8 1.77098 0.00021 0.01021 0.00311 0.01335 1.78433 A9 1.68415 0.00010 0.00182 0.00435 0.00620 1.69035 A10 2.07514 -0.00011 -0.00471 -0.00106 -0.00598 2.06916 A11 2.06868 -0.00005 -0.00243 -0.00155 -0.00410 2.06459 A12 1.79187 0.00008 0.00628 0.00199 0.00826 1.80014 A13 1.97624 -0.00007 -0.00366 -0.00300 -0.00683 1.96940 A14 1.77099 0.00021 0.01021 0.00311 0.01335 1.78434 A15 1.68418 0.00010 0.00183 0.00439 0.00624 1.69042 A16 2.05492 0.00000 -0.00382 -0.00046 -0.00447 2.05045 A17 2.05492 0.00000 -0.00382 -0.00046 -0.00447 2.05044 A18 2.10524 -0.00006 -0.00054 -0.00091 -0.00160 2.10363 A19 1.79185 0.00008 0.00624 0.00197 0.00820 1.80006 A20 1.77099 0.00021 0.01018 0.00310 0.01332 1.78431 A21 1.68414 0.00010 0.00183 0.00436 0.00621 1.69035 A22 2.07515 -0.00011 -0.00469 -0.00104 -0.00595 2.06920 A23 2.06870 -0.00005 -0.00242 -0.00154 -0.00408 2.06462 A24 1.97624 -0.00007 -0.00363 -0.00299 -0.00680 1.96945 A25 1.79187 0.00008 0.00627 0.00199 0.00826 1.80013 A26 1.77098 0.00021 0.01023 0.00311 0.01338 1.78436 A27 1.68418 0.00010 0.00183 0.00438 0.00623 1.69042 A28 2.07514 -0.00011 -0.00471 -0.00106 -0.00598 2.06916 A29 2.06868 -0.00005 -0.00243 -0.00155 -0.00410 2.06458 A30 1.97624 -0.00007 -0.00366 -0.00300 -0.00684 1.96940 D1 0.35641 0.00030 0.02647 0.00636 0.03275 0.38915 D2 2.87620 -0.00012 0.00664 -0.00418 0.00250 2.87870 D3 -1.57927 0.00003 0.01180 0.00168 0.01348 -1.56578 D4 3.10128 0.00014 0.00240 0.00115 0.00349 3.10478 D5 -0.66211 -0.00027 -0.01743 -0.00939 -0.02676 -0.68887 D6 1.16561 -0.00012 -0.01226 -0.00352 -0.01577 1.14984 D7 -0.35646 -0.00030 -0.02645 -0.00639 -0.03276 -0.38922 D8 -2.87619 0.00012 -0.00660 0.00421 -0.00243 -2.87861 D9 1.57923 -0.00004 -0.01179 -0.00170 -0.01348 1.56575 D10 -3.10134 -0.00014 -0.00239 -0.00119 -0.00351 -3.10485 D11 0.66212 0.00027 0.01747 0.00942 0.02682 0.68895 D12 -1.16564 0.00012 0.01227 0.00351 0.01577 -1.14987 D13 -0.94517 0.00000 0.00482 0.00073 0.00559 -0.93958 D14 -3.09951 0.00000 0.00348 -0.00015 0.00333 -3.09618 D15 1.17042 0.00000 0.00453 0.00107 0.00562 1.17603 D16 -3.09950 0.00000 0.00346 -0.00015 0.00330 -3.09620 D17 1.02934 0.00001 0.00212 -0.00103 0.00104 1.03038 D18 -0.98392 0.00000 0.00316 0.00019 0.00333 -0.98059 D19 1.17042 0.00000 0.00452 0.00107 0.00560 1.17602 D20 -0.98392 0.00000 0.00318 0.00019 0.00334 -0.98058 D21 -2.99718 0.00000 0.00422 0.00141 0.00563 -2.99155 D22 0.94520 0.00000 -0.00486 -0.00072 -0.00562 0.93958 D23 3.09954 0.00000 -0.00351 0.00016 -0.00335 3.09619 D24 -1.17039 0.00000 -0.00457 -0.00106 -0.00565 -1.17604 D25 3.09954 0.00000 -0.00352 0.00016 -0.00335 3.09619 D26 -1.02931 -0.00001 -0.00216 0.00103 -0.00108 -1.03038 D27 0.98395 -0.00001 -0.00323 -0.00019 -0.00339 0.98057 D28 -1.17038 0.00000 -0.00458 -0.00107 -0.00566 -1.17604 D29 0.98395 -0.00001 -0.00322 -0.00019 -0.00339 0.98057 D30 2.99721 0.00000 -0.00429 -0.00141 -0.00570 2.99152 D31 -1.57926 0.00003 0.01178 0.00167 0.01346 -1.56580 D32 0.35644 0.00030 0.02640 0.00635 0.03267 0.38911 D33 2.87621 -0.00012 0.00662 -0.00419 0.00248 2.87869 D34 1.16561 -0.00012 -0.01226 -0.00353 -0.01577 1.14984 D35 3.10130 0.00014 0.00236 0.00115 0.00344 3.10474 D36 -0.66211 -0.00027 -0.01742 -0.00939 -0.02675 -0.68886 D37 1.57923 -0.00004 -0.01178 -0.00169 -0.01347 1.56576 D38 -0.35646 -0.00030 -0.02647 -0.00639 -0.03278 -0.38924 D39 -2.87619 0.00012 -0.00660 0.00422 -0.00243 -2.87861 D40 -1.16564 0.00012 0.01226 0.00351 0.01576 -1.14988 D41 -3.10133 -0.00014 -0.00243 -0.00119 -0.00355 -3.10488 D42 0.66213 0.00027 0.01744 0.00941 0.02680 0.68893 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.025647 0.001800 NO RMS Displacement 0.007587 0.001200 NO Predicted change in Energy=-1.182431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432762 -0.000017 0.269623 2 1 0 -1.810150 -0.000003 1.293637 3 6 0 -0.969308 -1.218922 -0.249945 4 1 0 -1.323867 -2.145489 0.200391 5 1 0 -0.825913 -1.299924 -1.325941 6 6 0 -0.969231 1.218893 -0.249944 7 1 0 -1.323820 2.145451 0.200389 8 1 0 -0.825912 1.299905 -1.325949 9 6 0 1.432752 0.000004 -0.269614 10 1 0 1.810144 0.000003 -1.293627 11 6 0 0.969334 -1.218904 0.249973 12 1 0 1.323892 -2.145465 -0.200376 13 1 0 0.825942 -1.299908 1.325968 14 6 0 0.969204 1.218916 0.249930 15 1 0 1.323795 2.145472 -0.200409 16 1 0 0.825880 1.299944 1.325934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091342 0.000000 3 C 1.403734 2.139024 0.000000 4 H 2.149349 2.456577 1.089514 0.000000 5 H 2.145658 3.085564 1.088527 1.814559 0.000000 6 C 1.403763 2.139040 2.437815 3.412863 2.742763 7 H 2.149348 2.456559 3.412842 4.290940 3.801080 8 H 2.145674 3.085566 2.742779 3.801107 2.599830 9 C 2.915810 3.600023 2.693708 3.524627 2.811976 10 H 3.600026 4.449771 3.209424 4.081329 2.939328 11 C 2.693723 3.209437 2.002062 2.473821 2.390185 12 H 3.524626 4.081335 2.473803 2.677917 2.569727 13 H 2.811997 2.939350 2.390184 2.569749 3.124299 14 C 2.693628 3.209345 3.154483 4.071836 3.471365 15 H 3.524579 4.081279 4.071845 5.057973 4.214122 16 H 2.811967 2.939312 3.471423 4.214174 4.064502 6 7 8 9 10 6 C 0.000000 7 H 1.089515 0.000000 8 H 1.088527 1.814544 0.000000 9 C 2.693622 3.524562 2.811965 0.000000 10 H 3.209345 4.081270 2.939316 1.091342 0.000000 11 C 3.154490 4.071843 3.471432 1.403733 2.139018 12 H 4.071827 5.057959 4.214160 2.149345 2.456557 13 H 3.471383 4.214131 4.064519 2.145663 3.085563 14 C 2.001850 2.473637 2.390062 1.403763 2.139041 15 H 2.473655 2.677779 2.569642 2.149347 2.456562 16 H 2.390059 2.569619 3.124244 2.145673 3.085567 11 12 13 14 15 11 C 0.000000 12 H 1.089514 0.000000 13 H 1.088525 1.814565 0.000000 14 C 2.437821 3.412864 2.742783 0.000000 15 H 3.412845 4.290937 3.801095 1.089516 0.000000 16 H 2.742784 3.801115 2.599851 1.088528 1.814541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433739 0.000036 0.264370 2 1 0 1.814874 0.000034 1.286995 3 6 0 0.968367 1.218930 -0.253506 4 1 0 1.324559 2.145506 0.195522 5 1 0 0.821031 1.299922 -1.328970 6 6 0 0.968325 -1.218885 -0.253486 7 1 0 1.324575 -2.145435 0.195552 8 1 0 0.821068 -1.299907 -1.328959 9 6 0 -1.433732 -0.000031 -0.264369 10 1 0 -1.814871 -0.000043 -1.286992 11 6 0 -0.968432 1.218888 0.253509 12 1 0 -1.324650 2.145440 -0.195545 13 1 0 -0.821101 1.299901 1.328971 14 6 0 -0.968266 -1.218933 0.253483 15 1 0 -1.324490 -2.145497 -0.195547 16 1 0 -0.821001 -1.299950 1.328956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107154 4.0062456 2.4358476 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 229.9841526623 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= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001352 -0.000015 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556828788 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0102 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 -0.000755874 -0.000009381 0.001756481 2 1 -0.000334297 -0.000000517 -0.000528048 3 6 0.001468693 -0.000690299 -0.001013878 4 1 0.000269739 0.000014495 0.000068908 5 1 -0.000461171 -0.000003203 0.000161173 6 6 0.001498191 0.000701375 -0.001011539 7 1 0.000267817 -0.000014168 0.000067202 8 1 -0.000465539 0.000002250 0.000159192 9 6 0.000758696 -0.000009590 -0.001756201 10 1 0.000334032 0.000000170 0.000527897 11 6 -0.001472135 -0.000690442 0.001011305 12 1 -0.000268600 0.000014307 -0.000067535 13 1 0.000461550 -0.000003162 -0.000160350 14 6 -0.001497769 0.000700468 0.001012784 15 1 -0.000268996 -0.000014303 -0.000067966 16 1 0.000465663 0.000002000 -0.000159423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756481 RMS 0.000710267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006968 RMS 0.000289191 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.47D-04 DEPred=-1.18D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.4288D-01 3.8620D-01 Trust test= 1.24D+00 RLast= 1.29D-01 DXMaxT set to 4.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00936 0.01622 0.02319 0.02970 Eigenvalues --- 0.03470 0.04327 0.05808 0.05834 0.05839 Eigenvalues --- 0.06264 0.06701 0.06957 0.07066 0.07380 Eigenvalues --- 0.08028 0.08045 0.08066 0.08228 0.09423 Eigenvalues --- 0.10365 0.10524 0.11708 0.14410 0.14747 Eigenvalues --- 0.14902 0.17121 0.22097 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36535 0.36613 0.36699 Eigenvalues --- 0.36699 0.36700 0.37818 0.43308 0.44794 Eigenvalues --- 0.47445 0.58987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70847489D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71437 -1.70051 0.98614 Iteration 1 RMS(Cart)= 0.00426691 RMS(Int)= 0.00003636 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06234 -0.00038 0.00007 -0.00036 -0.00029 2.06204 R2 2.65267 0.00100 0.00234 0.00085 0.00319 2.65586 R3 2.65273 0.00101 0.00236 0.00088 0.00324 2.65597 R4 2.05888 -0.00007 0.00018 0.00021 0.00039 2.05927 R5 2.05702 -0.00022 0.00014 0.00021 0.00035 2.05737 R6 3.78335 -0.00067 -0.02388 -0.01078 -0.03466 3.74869 R7 2.05889 -0.00007 0.00018 0.00021 0.00039 2.05927 R8 2.05702 -0.00022 0.00014 0.00021 0.00035 2.05737 R9 3.78295 -0.00069 -0.02400 -0.01104 -0.03504 3.74791 R10 2.06234 -0.00038 0.00007 -0.00036 -0.00029 2.06204 R11 2.65267 0.00100 0.00234 0.00085 0.00319 2.65586 R12 2.65273 0.00101 0.00236 0.00088 0.00324 2.65597 R13 2.05888 -0.00007 0.00018 0.00021 0.00039 2.05927 R14 2.05701 -0.00022 0.00014 0.00021 0.00035 2.05736 R15 2.05889 -0.00007 0.00018 0.00021 0.00039 2.05927 R16 2.05702 -0.00022 0.00014 0.00021 0.00035 2.05737 A1 2.05046 0.00012 -0.00114 0.00162 0.00053 2.05099 A2 2.05044 0.00012 -0.00114 0.00162 0.00053 2.05097 A3 2.10362 -0.00022 -0.00086 -0.00453 -0.00541 2.09822 A4 2.06921 -0.00004 -0.00172 -0.00193 -0.00365 2.06556 A5 2.06460 0.00001 -0.00161 -0.00152 -0.00321 2.06139 A6 1.80007 0.00000 0.00250 0.00291 0.00544 1.80551 A7 1.96943 -0.00003 -0.00290 -0.00100 -0.00395 1.96548 A8 1.78433 -0.00020 0.00405 -0.00008 0.00395 1.78829 A9 1.69035 0.00031 0.00345 0.00441 0.00786 1.69821 A10 2.06916 -0.00004 -0.00174 -0.00194 -0.00368 2.06549 A11 2.06459 0.00001 -0.00162 -0.00155 -0.00324 2.06134 A12 1.80014 0.00000 0.00253 0.00295 0.00550 1.80564 A13 1.96940 -0.00003 -0.00291 -0.00102 -0.00398 1.96543 A14 1.78434 -0.00020 0.00405 -0.00007 0.00396 1.78830 A15 1.69042 0.00031 0.00347 0.00447 0.00794 1.69836 A16 2.05045 0.00012 -0.00114 0.00162 0.00053 2.05098 A17 2.05044 0.00012 -0.00114 0.00162 0.00053 2.05097 A18 2.10363 -0.00023 -0.00085 -0.00453 -0.00540 2.09823 A19 1.80006 0.00000 0.00250 0.00291 0.00544 1.80550 A20 1.78431 -0.00020 0.00404 -0.00007 0.00396 1.78827 A21 1.69035 0.00031 0.00345 0.00441 0.00786 1.69821 A22 2.06920 -0.00004 -0.00172 -0.00193 -0.00365 2.06556 A23 2.06462 0.00001 -0.00161 -0.00153 -0.00321 2.06141 A24 1.96945 -0.00003 -0.00290 -0.00101 -0.00395 1.96550 A25 1.80013 0.00000 0.00252 0.00295 0.00550 1.80563 A26 1.78436 -0.00020 0.00406 -0.00008 0.00396 1.78833 A27 1.69042 0.00031 0.00347 0.00447 0.00793 1.69835 A28 2.06916 -0.00004 -0.00174 -0.00194 -0.00368 2.06548 A29 2.06458 0.00001 -0.00162 -0.00155 -0.00324 2.06134 A30 1.96940 -0.00003 -0.00291 -0.00102 -0.00398 1.96542 D1 0.38915 -0.00021 0.00916 0.00024 0.00939 0.39855 D2 2.87870 -0.00030 -0.00178 -0.00725 -0.00902 2.86967 D3 -1.56578 0.00006 0.00328 -0.00074 0.00254 -1.56324 D4 3.10478 -0.00015 0.00120 -0.00262 -0.00141 3.10337 D5 -0.68887 -0.00024 -0.00974 -0.01011 -0.01983 -0.70869 D6 1.14984 0.00012 -0.00467 -0.00359 -0.00826 1.14158 D7 -0.38922 0.00020 -0.00918 -0.00031 -0.00948 -0.39871 D8 -2.87861 0.00030 0.00181 0.00729 0.00909 -2.86952 D9 1.56575 -0.00007 -0.00329 0.00069 -0.00260 1.56315 D10 -3.10485 0.00014 -0.00122 0.00254 0.00132 -3.10353 D11 0.68895 0.00025 0.00977 0.01014 0.01989 0.70884 D12 -1.14987 -0.00013 0.00466 0.00355 0.00820 -1.14167 D13 -0.93958 -0.00026 0.00140 -0.00238 -0.00098 -0.94056 D14 -3.09618 -0.00013 0.00050 -0.00143 -0.00092 -3.09710 D15 1.17603 -0.00014 0.00158 -0.00166 -0.00008 1.17596 D16 -3.09620 -0.00013 0.00050 -0.00142 -0.00092 -3.09712 D17 1.03038 0.00000 -0.00040 -0.00047 -0.00085 1.02953 D18 -0.98059 -0.00001 0.00067 -0.00070 -0.00001 -0.98060 D19 1.17602 -0.00014 0.00157 -0.00166 -0.00008 1.17595 D20 -0.98058 -0.00001 0.00068 -0.00070 -0.00001 -0.98059 D21 -2.99155 -0.00003 0.00175 -0.00093 0.00083 -2.99072 D22 0.93958 0.00026 -0.00140 0.00242 0.00103 0.94061 D23 3.09619 0.00013 -0.00050 0.00146 0.00095 3.09715 D24 -1.17604 0.00014 -0.00158 0.00170 0.00011 -1.17593 D25 3.09619 0.00013 -0.00050 0.00146 0.00095 3.09714 D26 -1.03038 0.00000 0.00039 0.00050 0.00088 -1.02951 D27 0.98057 0.00002 -0.00068 0.00074 0.00004 0.98060 D28 -1.17604 0.00014 -0.00158 0.00170 0.00011 -1.17594 D29 0.98057 0.00002 -0.00069 0.00074 0.00003 0.98060 D30 2.99152 0.00003 -0.00176 0.00097 -0.00081 2.99071 D31 -1.56580 0.00006 0.00328 -0.00074 0.00254 -1.56326 D32 0.38911 -0.00020 0.00914 0.00026 0.00939 0.39850 D33 2.87869 -0.00030 -0.00179 -0.00725 -0.00903 2.86966 D34 1.14984 0.00012 -0.00467 -0.00360 -0.00826 1.14158 D35 3.10474 -0.00015 0.00119 -0.00261 -0.00141 3.10333 D36 -0.68886 -0.00024 -0.00974 -0.01011 -0.01983 -0.70869 D37 1.56576 -0.00007 -0.00329 0.00069 -0.00259 1.56316 D38 -0.38924 0.00020 -0.00918 -0.00030 -0.00948 -0.39872 D39 -2.87861 0.00030 0.00182 0.00729 0.00909 -2.86952 D40 -1.14988 -0.00013 0.00466 0.00355 0.00821 -1.14168 D41 -3.10488 0.00015 -0.00123 0.00256 0.00132 -3.10356 D42 0.68893 0.00025 0.00976 0.01015 0.01989 0.70882 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.017177 0.001800 NO RMS Displacement 0.004268 0.001200 NO Predicted change in Energy=-3.171632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431715 -0.000015 0.269873 2 1 0 -1.809868 0.000010 1.293439 3 6 0 -0.960321 -1.218511 -0.248068 4 1 0 -1.319004 -2.144673 0.200326 5 1 0 -0.824931 -1.299897 -1.325258 6 6 0 -0.960142 1.218480 -0.248062 7 1 0 -1.318871 2.144640 0.200304 8 1 0 -0.824889 1.299862 -1.325273 9 6 0 1.431705 0.000006 -0.269864 10 1 0 1.809866 0.000016 -1.293427 11 6 0 0.960346 -1.218494 0.248096 12 1 0 1.319028 -2.144649 -0.200312 13 1 0 0.824960 -1.299881 1.325285 14 6 0 0.960115 1.218503 0.248048 15 1 0 1.318846 2.144659 -0.200325 16 1 0 0.824854 1.299901 1.325257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091186 0.000000 3 C 1.405420 2.140740 0.000000 4 H 2.148743 2.456727 1.089718 0.000000 5 H 2.145302 3.085034 1.088712 1.812501 0.000000 6 C 1.405478 2.140777 2.436991 3.411836 2.742417 7 H 2.148748 2.456717 3.411800 4.289312 3.799493 8 H 2.145322 3.085036 2.742428 3.799528 2.599758 9 C 2.913845 3.598848 2.684594 3.519535 2.809984 10 H 3.598854 4.449084 3.201799 4.076863 2.938187 11 C 2.684608 3.201809 1.983719 2.460798 2.381026 12 H 3.519533 4.076867 2.460781 2.668281 2.564307 13 H 2.810005 2.938205 2.381027 2.564330 3.122102 14 C 2.684421 3.201620 3.142172 4.062956 3.464682 15 H 3.519418 4.076727 4.062979 5.051449 4.210252 16 H 2.809932 2.938109 3.464765 4.210307 4.062754 6 7 8 9 10 6 C 0.000000 7 H 1.089721 0.000000 8 H 1.088715 1.812471 0.000000 9 C 2.684415 3.519401 2.809935 0.000000 10 H 3.201622 4.076719 2.938120 1.091186 0.000000 11 C 3.142178 4.062977 3.464775 1.405419 2.140734 12 H 4.062946 5.051435 4.210293 2.148738 2.456706 13 H 3.464701 4.210264 4.062773 2.145308 3.085032 14 C 1.983308 2.460444 2.380798 1.405477 2.140779 15 H 2.460462 2.667969 2.564136 2.148746 2.456719 16 H 2.380792 2.564110 3.122012 2.145322 3.085037 11 12 13 14 15 11 C 0.000000 12 H 1.089718 0.000000 13 H 1.088710 1.812507 0.000000 14 C 2.436997 3.411837 2.742438 0.000000 15 H 3.411803 4.289308 3.799509 1.089721 0.000000 16 H 2.742434 3.799538 2.599782 1.088715 1.812470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433228 0.000039 0.261705 2 1 0 1.817208 0.000028 1.283100 3 6 0 0.958868 1.218522 -0.253549 4 1 0 1.320084 2.144693 0.192786 5 1 0 0.817340 1.299897 -1.329951 6 6 0 0.958733 -1.218469 -0.253524 7 1 0 1.320028 -2.144619 0.192796 8 1 0 0.817344 -1.299861 -1.329946 9 6 0 -1.433222 -0.000038 -0.261703 10 1 0 -1.817210 -0.000062 -1.283094 11 6 0 -0.958940 1.218474 0.253553 12 1 0 -1.320189 2.144619 -0.192810 13 1 0 -0.817419 1.299872 1.329952 14 6 0 -0.958665 -1.218523 0.253522 15 1 0 -1.319930 -2.144689 -0.192793 16 1 0 -0.817266 -1.299910 1.329943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151140 4.0389098 2.4480758 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 230.3323802075 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001034 -0.000002 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556895880 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 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 -0.000140102 -0.000018460 0.001391925 2 1 -0.000303945 -0.000000424 -0.000451538 3 6 0.000657627 -0.000613626 -0.000897542 4 1 0.000318956 -0.000050811 0.000106921 5 1 -0.000251815 0.000019305 0.000147622 6 6 0.000713205 0.000633477 -0.000894365 7 1 0.000315073 0.000051216 0.000104411 8 1 -0.000259643 -0.000020098 0.000144773 9 6 0.000142832 -0.000018751 -0.001391866 10 1 0.000303552 0.000000235 0.000451413 11 6 -0.000660729 -0.000613499 0.000895263 12 1 -0.000317784 -0.000051140 -0.000105602 13 1 0.000251990 0.000019296 -0.000146922 14 6 -0.000712885 0.000632300 0.000895520 15 1 -0.000316231 0.000051225 -0.000105054 16 1 0.000259899 -0.000020245 -0.000144959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391925 RMS 0.000499213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826026 RMS 0.000227842 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.71D-05 DEPred=-3.17D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 7.4288D-01 2.2644D-01 Trust test= 2.12D+00 RLast= 7.55D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00779 0.00789 0.01624 0.02322 0.02557 Eigenvalues --- 0.03476 0.04302 0.05781 0.05816 0.05822 Eigenvalues --- 0.06279 0.06695 0.06933 0.07116 0.07185 Eigenvalues --- 0.08044 0.08064 0.08077 0.08260 0.08845 Eigenvalues --- 0.09459 0.10535 0.11762 0.14343 0.14681 Eigenvalues --- 0.15212 0.17117 0.22099 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36530 0.36586 0.36699 Eigenvalues --- 0.36699 0.36700 0.37005 0.43307 0.44771 Eigenvalues --- 0.47445 0.54219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.17066463D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05544 -0.93853 -1.16743 1.05051 Iteration 1 RMS(Cart)= 0.00504922 RMS(Int)= 0.00006495 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00006152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06204 -0.00032 -0.00100 -0.00024 -0.00124 2.06080 R2 2.65586 0.00080 0.00459 -0.00066 0.00393 2.65979 R3 2.65597 0.00083 0.00464 -0.00059 0.00406 2.66003 R4 2.05927 -0.00002 0.00024 0.00012 0.00036 2.05963 R5 2.05737 -0.00018 -0.00026 0.00007 -0.00020 2.05717 R6 3.74869 -0.00045 -0.02792 -0.00242 -0.03034 3.71834 R7 2.05927 -0.00002 0.00024 0.00013 0.00037 2.05964 R8 2.05737 -0.00018 -0.00026 0.00007 -0.00019 2.05719 R9 3.74791 -0.00048 -0.02830 -0.00291 -0.03121 3.71670 R10 2.06204 -0.00032 -0.00100 -0.00024 -0.00124 2.06080 R11 2.65586 0.00080 0.00459 -0.00066 0.00394 2.65979 R12 2.65597 0.00083 0.00464 -0.00059 0.00406 2.66003 R13 2.05927 -0.00002 0.00024 0.00013 0.00036 2.05963 R14 2.05736 -0.00018 -0.00026 0.00007 -0.00019 2.05717 R15 2.05927 -0.00002 0.00024 0.00013 0.00037 2.05964 R16 2.05737 -0.00018 -0.00026 0.00007 -0.00019 2.05719 A1 2.05099 0.00005 0.00222 -0.00013 0.00228 2.05327 A2 2.05097 0.00005 0.00222 -0.00014 0.00228 2.05325 A3 2.09822 -0.00006 -0.00558 0.00031 -0.00520 2.09302 A4 2.06556 0.00007 -0.00186 0.00028 -0.00142 2.06414 A5 2.06139 0.00000 -0.00247 -0.00015 -0.00262 2.05877 A6 1.80551 -0.00006 0.00312 0.00012 0.00328 1.80879 A7 1.96548 -0.00001 -0.00287 0.00049 -0.00230 1.96319 A8 1.78829 -0.00024 -0.00011 -0.00094 -0.00109 1.78719 A9 1.69821 0.00021 0.00797 -0.00018 0.00778 1.70598 A10 2.06549 0.00007 -0.00188 0.00024 -0.00149 2.06400 A11 2.06134 -0.00001 -0.00251 -0.00019 -0.00272 2.05862 A12 1.80564 -0.00006 0.00317 0.00019 0.00341 1.80904 A13 1.96543 -0.00001 -0.00290 0.00045 -0.00236 1.96306 A14 1.78830 -0.00024 -0.00010 -0.00092 -0.00106 1.78724 A15 1.69836 0.00022 0.00806 -0.00008 0.00796 1.70632 A16 2.05098 0.00005 0.00223 -0.00013 0.00229 2.05327 A17 2.05097 0.00005 0.00222 -0.00014 0.00227 2.05325 A18 2.09823 -0.00006 -0.00558 0.00031 -0.00520 2.09302 A19 1.80550 -0.00006 0.00313 0.00012 0.00329 1.80879 A20 1.78827 -0.00024 -0.00010 -0.00094 -0.00108 1.78719 A21 1.69821 0.00021 0.00798 -0.00018 0.00778 1.70599 A22 2.06556 0.00007 -0.00186 0.00028 -0.00142 2.06414 A23 2.06141 0.00000 -0.00248 -0.00015 -0.00264 2.05877 A24 1.96550 -0.00001 -0.00288 0.00049 -0.00231 1.96319 A25 1.80563 -0.00006 0.00318 0.00019 0.00341 1.80904 A26 1.78833 -0.00024 -0.00011 -0.00093 -0.00108 1.78724 A27 1.69835 0.00022 0.00806 -0.00008 0.00796 1.70632 A28 2.06548 0.00007 -0.00188 0.00025 -0.00149 2.06400 A29 2.06134 -0.00001 -0.00251 -0.00019 -0.00272 2.05862 A30 1.96542 -0.00001 -0.00290 0.00045 -0.00236 1.96306 D1 0.39855 -0.00026 -0.00142 -0.00153 -0.00290 0.39565 D2 2.86967 -0.00018 -0.01304 -0.00039 -0.01344 2.85624 D3 -1.56324 0.00004 -0.00250 -0.00059 -0.00310 -1.56634 D4 3.10337 -0.00015 -0.00246 -0.00147 -0.00387 3.09950 D5 -0.70869 -0.00006 -0.01407 -0.00032 -0.01440 -0.72310 D6 1.14158 0.00015 -0.00354 -0.00052 -0.00406 1.13751 D7 -0.39871 0.00026 0.00132 0.00140 0.00266 -0.39604 D8 -2.86952 0.00018 0.01309 0.00046 0.01356 -2.85596 D9 1.56315 -0.00004 0.00244 0.00051 0.00295 1.56611 D10 -3.10353 0.00015 0.00235 0.00133 0.00363 -3.09990 D11 0.70884 0.00007 0.01412 0.00039 0.01453 0.72336 D12 -1.14167 -0.00015 0.00347 0.00044 0.00392 -1.13775 D13 -0.94056 -0.00012 -0.00315 0.00052 -0.00266 -0.94322 D14 -3.09710 -0.00007 -0.00258 0.00056 -0.00200 -3.09911 D15 1.17596 -0.00007 -0.00202 0.00034 -0.00168 1.17428 D16 -3.09712 -0.00007 -0.00256 0.00057 -0.00199 -3.09911 D17 1.02953 -0.00002 -0.00199 0.00061 -0.00133 1.02819 D18 -0.98060 -0.00002 -0.00143 0.00038 -0.00101 -0.98161 D19 1.17595 -0.00007 -0.00201 0.00034 -0.00167 1.17428 D20 -0.98059 -0.00002 -0.00144 0.00038 -0.00101 -0.98161 D21 -2.99072 -0.00002 -0.00088 0.00015 -0.00069 -2.99141 D22 0.94061 0.00012 0.00321 -0.00047 0.00278 0.94339 D23 3.09715 0.00007 0.00262 -0.00051 0.00210 3.09925 D24 -1.17593 0.00007 0.00207 -0.00029 0.00178 -1.17415 D25 3.09714 0.00007 0.00263 -0.00051 0.00211 3.09925 D26 -1.02951 0.00002 0.00204 -0.00056 0.00143 -1.02808 D27 0.98060 0.00002 0.00149 -0.00034 0.00111 0.98171 D28 -1.17594 0.00007 0.00208 -0.00029 0.00178 -1.17415 D29 0.98060 0.00002 0.00149 -0.00034 0.00111 0.98171 D30 2.99071 0.00002 0.00094 -0.00012 0.00078 2.99149 D31 -1.56326 0.00004 -0.00250 -0.00058 -0.00309 -1.56635 D32 0.39850 -0.00026 -0.00140 -0.00152 -0.00286 0.39564 D33 2.86966 -0.00018 -0.01304 -0.00038 -0.01343 2.85623 D34 1.14158 0.00015 -0.00354 -0.00052 -0.00407 1.13751 D35 3.10333 -0.00015 -0.00244 -0.00146 -0.00384 3.09949 D36 -0.70869 -0.00007 -0.01408 -0.00031 -0.01441 -0.72310 D37 1.56316 -0.00004 0.00244 0.00051 0.00295 1.56611 D38 -0.39872 0.00026 0.00133 0.00141 0.00268 -0.39604 D39 -2.86952 0.00018 0.01309 0.00046 0.01356 -2.85596 D40 -1.14168 -0.00015 0.00348 0.00044 0.00393 -1.13775 D41 -3.10356 0.00015 0.00237 0.00134 0.00365 -3.09990 D42 0.70882 0.00007 0.01413 0.00039 0.01454 0.72336 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.017005 0.001800 NO RMS Displacement 0.005051 0.001200 NO Predicted change in Energy=-2.284420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429491 -0.000008 0.271447 2 1 0 -1.813007 0.000043 1.292313 3 6 0 -0.952350 -1.218520 -0.246845 4 1 0 -1.310214 -2.145413 0.201157 5 1 0 -0.824484 -1.299448 -1.324883 6 6 0 -0.951927 1.218485 -0.246836 7 1 0 -1.309882 2.145402 0.201056 8 1 0 -0.824327 1.299354 -1.324919 9 6 0 1.429487 0.000012 -0.271440 10 1 0 1.813009 0.000055 -1.292304 11 6 0 0.952367 -1.218502 0.246865 12 1 0 1.310244 -2.145393 -0.201131 13 1 0 0.824504 -1.299423 1.324905 14 6 0 0.951903 1.218504 0.246825 15 1 0 1.309847 2.145419 -0.201078 16 1 0 0.824298 1.299385 1.324907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407502 2.143509 0.000000 4 H 2.149868 2.458944 1.089910 0.000000 5 H 2.145425 3.084732 1.088608 1.811185 0.000000 6 C 1.407625 2.143604 2.437005 3.412459 2.741972 7 H 2.149894 2.458971 3.412391 4.290815 3.798827 8 H 2.145449 3.084737 2.741956 3.798870 2.598801 9 C 2.910066 3.599874 2.675551 3.511717 2.806906 10 H 3.599878 4.452891 3.197674 4.072834 2.940432 11 C 2.675552 3.197672 1.967662 2.445511 2.373635 12 H 3.511717 4.072833 2.445509 2.651158 2.556464 13 H 2.806911 2.940432 2.373637 2.556468 3.120984 14 C 2.675148 3.197252 3.131928 4.054035 3.459176 15 H 3.511426 4.072478 4.054099 5.043586 4.205403 16 H 2.806736 2.940192 3.459296 4.205424 4.061257 6 7 8 9 10 6 C 0.000000 7 H 1.089915 0.000000 8 H 1.088616 1.811121 0.000000 9 C 2.675148 3.511423 2.806740 0.000000 10 H 3.197256 4.072479 2.940201 1.090528 0.000000 11 C 3.131929 4.054099 3.459299 1.407502 2.143508 12 H 4.054033 5.043583 4.205422 2.149866 2.458939 13 H 3.459181 4.205408 4.061262 2.145426 3.084731 14 C 1.966792 2.444771 2.373165 1.407625 2.143604 15 H 2.444775 2.650414 2.556081 2.149893 2.458970 16 H 2.373162 2.556073 3.120825 2.145449 3.084737 11 12 13 14 15 11 C 0.000000 12 H 1.089910 0.000000 13 H 1.088607 1.811185 0.000000 14 C 2.437006 3.412459 2.741978 0.000000 15 H 3.412391 4.290812 3.798831 1.089914 0.000000 16 H 2.741958 3.798872 2.598808 1.088616 1.811122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431562 0.000005 0.260294 2 1 0 1.823023 -0.000039 1.278140 3 6 0 0.950395 1.218514 -0.254271 4 1 0 1.311740 2.145410 0.190922 5 1 0 0.814130 1.299435 -1.331280 6 6 0 0.949972 -1.218490 -0.254243 7 1 0 1.311408 -2.145404 0.190851 8 1 0 0.813974 -1.299366 -1.331299 9 6 0 -1.431561 -0.000018 -0.260293 10 1 0 -1.823028 -0.000068 -1.278136 11 6 0 -0.950415 1.218499 0.254271 12 1 0 -1.311774 2.145387 -0.190928 13 1 0 -0.814154 1.299427 1.331280 14 6 0 -0.949952 -1.218507 0.254242 15 1 0 -1.311376 -2.145425 -0.190852 16 1 0 -0.813948 -1.299381 1.331297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153437 4.0710311 2.4595654 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 230.6333364243 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000969 0.000009 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556930901 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0102 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 -0.000049179 -0.000039435 0.000009359 2 1 -0.000027176 0.000000228 -0.000012264 3 6 -0.000042310 0.000011863 -0.000008647 4 1 0.000021121 0.000017363 0.000016063 5 1 -0.000002550 -0.000013598 0.000013580 6 6 0.000071838 0.000026911 -0.000003509 7 1 0.000012684 -0.000017041 0.000012307 8 1 -0.000018334 0.000013789 0.000009009 9 6 0.000049813 -0.000039475 -0.000009463 10 1 0.000027001 0.000000336 0.000012132 11 6 0.000041998 0.000011818 0.000008501 12 1 -0.000020956 0.000017202 -0.000015873 13 1 0.000002397 -0.000013587 -0.000013540 14 6 -0.000072054 0.000026730 0.000003680 15 1 -0.000012829 -0.000016919 -0.000012335 16 1 0.000018536 0.000013816 -0.000008998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072054 RMS 0.000025382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043576 RMS 0.000013357 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.50D-05 DEPred=-2.28D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 7.4288D-01 1.9443D-01 Trust test= 1.53D+00 RLast= 6.48D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00864 0.01657 0.02071 0.02323 Eigenvalues --- 0.03475 0.04290 0.05816 0.05824 0.05855 Eigenvalues --- 0.06279 0.06496 0.06686 0.06908 0.07150 Eigenvalues --- 0.07852 0.08058 0.08079 0.08084 0.08351 Eigenvalues --- 0.09475 0.10547 0.11792 0.14324 0.14663 Eigenvalues --- 0.14979 0.17096 0.22097 0.36290 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36626 0.36699 Eigenvalues --- 0.36699 0.36700 0.37132 0.43296 0.44745 Eigenvalues --- 0.47445 0.51571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.83136576D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00299 0.06047 -0.10262 0.08457 -0.04541 Iteration 1 RMS(Cart)= 0.00032577 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 -0.00003 0.00000 -0.00003 2.06077 R2 2.65979 -0.00001 0.00009 -0.00001 0.00008 2.65988 R3 2.66003 0.00004 0.00010 0.00009 0.00019 2.66022 R4 2.05963 -0.00002 0.00001 -0.00004 -0.00003 2.05960 R5 2.05717 -0.00001 0.00001 -0.00003 -0.00003 2.05714 R6 3.71834 0.00004 -0.00086 0.00032 -0.00054 3.71780 R7 2.05964 -0.00001 0.00001 -0.00004 -0.00002 2.05962 R8 2.05719 -0.00001 0.00001 -0.00003 -0.00002 2.05717 R9 3.71670 -0.00002 -0.00088 -0.00038 -0.00126 3.71544 R10 2.06080 0.00000 -0.00003 0.00000 -0.00003 2.06077 R11 2.65979 -0.00001 0.00009 -0.00001 0.00008 2.65988 R12 2.66003 0.00004 0.00010 0.00009 0.00019 2.66022 R13 2.05963 -0.00002 0.00001 -0.00004 -0.00003 2.05960 R14 2.05717 -0.00001 0.00001 -0.00003 -0.00003 2.05714 R15 2.05964 -0.00001 0.00001 -0.00004 -0.00002 2.05962 R16 2.05719 -0.00001 0.00001 -0.00003 -0.00002 2.05717 A1 2.05327 0.00001 0.00012 -0.00011 0.00002 2.05329 A2 2.05325 0.00001 0.00012 -0.00012 0.00001 2.05325 A3 2.09302 -0.00002 -0.00031 0.00019 -0.00013 2.09290 A4 2.06414 -0.00001 -0.00012 -0.00006 -0.00017 2.06396 A5 2.05877 0.00001 -0.00011 0.00016 0.00005 2.05882 A6 1.80879 0.00001 0.00019 0.00009 0.00028 1.80907 A7 1.96319 0.00000 -0.00008 0.00001 -0.00007 1.96312 A8 1.78719 0.00000 -0.00002 -0.00008 -0.00010 1.78709 A9 1.70598 -0.00002 0.00032 -0.00020 0.00012 1.70610 A10 2.06400 -0.00001 -0.00012 -0.00012 -0.00024 2.06376 A11 2.05862 0.00000 -0.00011 0.00010 -0.00002 2.05860 A12 1.80904 0.00002 0.00019 0.00020 0.00039 1.80944 A13 1.96306 0.00000 -0.00008 -0.00004 -0.00013 1.96294 A14 1.78724 -0.00001 -0.00002 -0.00005 -0.00007 1.78717 A15 1.70632 0.00000 0.00033 -0.00006 0.00026 1.70658 A16 2.05327 0.00001 0.00012 -0.00011 0.00002 2.05328 A17 2.05325 0.00001 0.00012 -0.00012 0.00001 2.05325 A18 2.09302 -0.00002 -0.00031 0.00019 -0.00013 2.09290 A19 1.80879 0.00001 0.00019 0.00009 0.00028 1.80907 A20 1.78719 0.00000 -0.00002 -0.00008 -0.00010 1.78709 A21 1.70599 -0.00002 0.00032 -0.00021 0.00012 1.70610 A22 2.06414 -0.00001 -0.00012 -0.00005 -0.00017 2.06396 A23 2.05877 0.00001 -0.00011 0.00016 0.00005 2.05882 A24 1.96319 0.00000 -0.00008 0.00001 -0.00007 1.96312 A25 1.80904 0.00002 0.00019 0.00020 0.00040 1.80944 A26 1.78724 -0.00001 -0.00002 -0.00005 -0.00008 1.78717 A27 1.70632 0.00000 0.00033 -0.00006 0.00027 1.70658 A28 2.06400 -0.00001 -0.00012 -0.00012 -0.00024 2.06376 A29 2.05862 0.00000 -0.00011 0.00010 -0.00002 2.05860 A30 1.96306 0.00000 -0.00008 -0.00004 -0.00013 1.96294 D1 0.39565 -0.00002 -0.00004 -0.00039 -0.00043 0.39521 D2 2.85624 0.00000 -0.00055 -0.00021 -0.00076 2.85548 D3 -1.56634 -0.00001 -0.00008 -0.00033 -0.00041 -1.56675 D4 3.09950 -0.00002 -0.00018 -0.00051 -0.00069 3.09881 D5 -0.72310 -0.00001 -0.00069 -0.00033 -0.00101 -0.72411 D6 1.13751 -0.00002 -0.00022 -0.00045 -0.00067 1.13684 D7 -0.39604 0.00001 0.00003 0.00022 0.00025 -0.39579 D8 -2.85596 0.00001 0.00055 0.00032 0.00087 -2.85509 D9 1.56611 0.00000 0.00008 0.00023 0.00031 1.56642 D10 -3.09990 0.00001 0.00017 0.00033 0.00050 -3.09940 D11 0.72336 0.00002 0.00069 0.00044 0.00112 0.72449 D12 -1.13775 0.00001 0.00022 0.00035 0.00057 -1.13719 D13 -0.94322 -0.00001 -0.00017 0.00039 0.00022 -0.94301 D14 -3.09911 0.00000 -0.00011 0.00044 0.00033 -3.09877 D15 1.17428 0.00000 -0.00012 0.00051 0.00040 1.17468 D16 -3.09911 0.00000 -0.00011 0.00044 0.00034 -3.09878 D17 1.02819 0.00000 -0.00005 0.00050 0.00045 1.02864 D18 -0.98161 0.00001 -0.00006 0.00057 0.00052 -0.98109 D19 1.17428 0.00000 -0.00012 0.00051 0.00040 1.17467 D20 -0.98161 0.00001 -0.00006 0.00057 0.00052 -0.98109 D21 -2.99141 0.00001 -0.00006 0.00064 0.00058 -2.99083 D22 0.94339 0.00001 0.00017 -0.00032 -0.00014 0.94325 D23 3.09925 0.00000 0.00011 -0.00039 -0.00027 3.09898 D24 -1.17415 0.00000 0.00012 -0.00046 -0.00034 -1.17450 D25 3.09925 0.00000 0.00011 -0.00039 -0.00027 3.09897 D26 -1.02808 -0.00001 0.00005 -0.00045 -0.00041 -1.02848 D27 0.98171 -0.00001 0.00006 -0.00053 -0.00048 0.98123 D28 -1.17415 0.00000 0.00012 -0.00046 -0.00034 -1.17450 D29 0.98171 -0.00001 0.00006 -0.00053 -0.00047 0.98123 D30 2.99149 -0.00001 0.00007 -0.00061 -0.00055 2.99095 D31 -1.56635 -0.00001 -0.00008 -0.00033 -0.00041 -1.56676 D32 0.39564 -0.00001 -0.00004 -0.00039 -0.00043 0.39521 D33 2.85623 0.00000 -0.00055 -0.00020 -0.00075 2.85548 D34 1.13751 -0.00002 -0.00022 -0.00045 -0.00067 1.13684 D35 3.09949 -0.00002 -0.00018 -0.00051 -0.00068 3.09881 D36 -0.72310 -0.00001 -0.00069 -0.00032 -0.00101 -0.72411 D37 1.56611 0.00000 0.00008 0.00023 0.00031 1.56642 D38 -0.39604 0.00001 0.00003 0.00022 0.00025 -0.39579 D39 -2.85596 0.00001 0.00055 0.00032 0.00087 -2.85509 D40 -1.13775 0.00001 0.00022 0.00035 0.00056 -1.13718 D41 -3.09990 0.00001 0.00017 0.00033 0.00051 -3.09940 D42 0.72336 0.00002 0.00069 0.00044 0.00113 0.72449 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.528388D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9677 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9668 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6437 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6423 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9213 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2664 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9588 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6359 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4824 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3986 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7457 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2584 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9503 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6506 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.4013 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7649 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6436 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6423 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9215 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6359 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3984 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7458 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2663 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9589 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4824 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6506 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.4015 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7647 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2583 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9503 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6689 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6503 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7446 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5882 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4304 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1747 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6916 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6347 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7314 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.6113 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4457 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1883 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0427 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5657 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.2812 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5659 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9111 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.242 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.281 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.2419 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.395 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0523 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.5739 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -67.2739 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.5739 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9044 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.2478 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -67.2739 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.2478 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3999 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.745 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6682 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6497 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1746 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5878 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4307 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7318 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6915 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.6345 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1882 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.6114 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.4455 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429491 -0.000008 0.271447 2 1 0 -1.813007 0.000043 1.292313 3 6 0 -0.952350 -1.218520 -0.246845 4 1 0 -1.310214 -2.145413 0.201157 5 1 0 -0.824484 -1.299448 -1.324883 6 6 0 -0.951927 1.218485 -0.246836 7 1 0 -1.309882 2.145402 0.201056 8 1 0 -0.824327 1.299354 -1.324919 9 6 0 1.429487 0.000012 -0.271440 10 1 0 1.813009 0.000055 -1.292304 11 6 0 0.952367 -1.218502 0.246865 12 1 0 1.310244 -2.145393 -0.201131 13 1 0 0.824504 -1.299423 1.324905 14 6 0 0.951903 1.218504 0.246825 15 1 0 1.309847 2.145419 -0.201078 16 1 0 0.824298 1.299385 1.324907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407502 2.143509 0.000000 4 H 2.149868 2.458944 1.089910 0.000000 5 H 2.145425 3.084732 1.088608 1.811185 0.000000 6 C 1.407625 2.143604 2.437005 3.412459 2.741972 7 H 2.149894 2.458971 3.412391 4.290815 3.798827 8 H 2.145449 3.084737 2.741956 3.798870 2.598801 9 C 2.910066 3.599874 2.675551 3.511717 2.806906 10 H 3.599878 4.452891 3.197674 4.072834 2.940432 11 C 2.675552 3.197672 1.967662 2.445511 2.373635 12 H 3.511717 4.072833 2.445509 2.651158 2.556464 13 H 2.806911 2.940432 2.373637 2.556468 3.120984 14 C 2.675148 3.197252 3.131928 4.054035 3.459176 15 H 3.511426 4.072478 4.054099 5.043586 4.205403 16 H 2.806736 2.940192 3.459296 4.205424 4.061257 6 7 8 9 10 6 C 0.000000 7 H 1.089915 0.000000 8 H 1.088616 1.811121 0.000000 9 C 2.675148 3.511423 2.806740 0.000000 10 H 3.197256 4.072479 2.940201 1.090528 0.000000 11 C 3.131929 4.054099 3.459299 1.407502 2.143508 12 H 4.054033 5.043583 4.205422 2.149866 2.458939 13 H 3.459181 4.205408 4.061262 2.145426 3.084731 14 C 1.966792 2.444771 2.373165 1.407625 2.143604 15 H 2.444775 2.650414 2.556081 2.149893 2.458970 16 H 2.373162 2.556073 3.120825 2.145449 3.084737 11 12 13 14 15 11 C 0.000000 12 H 1.089910 0.000000 13 H 1.088607 1.811185 0.000000 14 C 2.437006 3.412459 2.741978 0.000000 15 H 3.412391 4.290812 3.798831 1.089914 0.000000 16 H 2.741958 3.798872 2.598808 1.088616 1.811122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431562 0.000005 0.260294 2 1 0 1.823023 -0.000039 1.278140 3 6 0 0.950395 1.218514 -0.254271 4 1 0 1.311740 2.145410 0.190922 5 1 0 0.814130 1.299435 -1.331280 6 6 0 0.949972 -1.218490 -0.254243 7 1 0 1.311408 -2.145404 0.190851 8 1 0 0.813974 -1.299366 -1.331299 9 6 0 -1.431561 -0.000018 -0.260293 10 1 0 -1.823028 -0.000068 -1.278136 11 6 0 -0.950415 1.218499 0.254271 12 1 0 -1.311774 2.145387 -0.190928 13 1 0 -0.814154 1.299427 1.331280 14 6 0 -0.949952 -1.218507 0.254242 15 1 0 -1.311376 -2.145425 -0.190852 16 1 0 -0.813948 -1.299381 1.331297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153437 4.0710311 2.4595654 ********************************************************************** 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 -- -10.18658 -10.18656 -10.18656 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80657 -0.74815 -0.69942 -0.62954 Alpha occ. eigenvalues -- -0.55620 -0.54156 -0.46975 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40019 -0.37177 -0.36424 -0.35738 -0.34736 Alpha occ. eigenvalues -- -0.33451 -0.26421 -0.19348 Alpha virt. eigenvalues -- -0.01130 0.06364 0.10950 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15196 0.15427 0.18915 0.19156 Alpha virt. eigenvalues -- 0.19788 0.19919 0.22329 0.30415 0.31673 Alpha virt. eigenvalues -- 0.35233 0.35271 0.50256 0.51128 0.51634 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63430 0.64902 0.66886 0.74349 0.74742 Alpha virt. eigenvalues -- 0.79553 0.80632 0.81016 0.83905 0.85951 Alpha virt. eigenvalues -- 0.86125 0.87830 0.90602 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94250 0.96055 0.97655 1.04795 1.16431 Alpha virt. eigenvalues -- 1.17973 1.22326 1.24515 1.37531 1.39592 Alpha virt. eigenvalues -- 1.40535 1.52900 1.56372 1.58539 1.71468 Alpha virt. eigenvalues -- 1.73388 1.74588 1.80030 1.80967 1.89183 Alpha virt. eigenvalues -- 1.95326 2.01555 2.04004 2.08527 2.08582 Alpha virt. eigenvalues -- 2.09160 2.24236 2.24531 2.26420 2.27479 Alpha virt. eigenvalues -- 2.28723 2.29568 2.31025 2.47270 2.51643 Alpha virt. eigenvalues -- 2.58647 2.59393 2.76201 2.79160 2.81289 Alpha virt. eigenvalues -- 2.84684 4.14458 4.25289 4.26655 4.42191 Alpha virt. eigenvalues -- 4.42280 4.50731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831788 0.377859 0.552943 -0.028098 -0.033091 0.552636 2 H 0.377859 0.616889 -0.053259 -0.007261 0.005617 -0.053267 3 C 0.552943 -0.053259 5.092156 0.359557 0.375404 -0.047611 4 H -0.028098 -0.007261 0.359557 0.577370 -0.041734 0.005478 5 H -0.033091 0.005617 0.375404 -0.041734 0.575634 -0.008060 6 C 0.552636 -0.053267 -0.047611 0.005478 -0.008060 5.092162 7 H -0.028095 -0.007257 0.005478 -0.000204 -0.000121 0.359560 8 H -0.033087 0.005617 -0.008057 -0.000121 0.004815 0.375394 9 C -0.055240 -0.000547 -0.040060 0.002170 -0.007665 -0.040094 10 H -0.000547 0.000027 -0.001126 -0.000048 0.001526 -0.001126 11 C -0.040060 -0.001126 0.148620 -0.009381 -0.023412 -0.021655 12 H 0.002170 -0.000048 -0.009381 -0.000789 -0.002087 0.000564 13 H -0.007665 0.001526 -0.023412 -0.002087 0.002411 -0.000151 14 C -0.040094 -0.001126 -0.021655 0.000564 -0.000151 0.149040 15 H 0.002174 -0.000048 0.000565 -0.000002 -0.000044 -0.009427 16 H -0.007668 0.001528 -0.000151 -0.000044 0.000066 -0.023454 7 8 9 10 11 12 1 C -0.028095 -0.033087 -0.055240 -0.000547 -0.040060 0.002170 2 H -0.007257 0.005617 -0.000547 0.000027 -0.001126 -0.000048 3 C 0.005478 -0.008057 -0.040060 -0.001126 0.148620 -0.009381 4 H -0.000204 -0.000121 0.002170 -0.000048 -0.009381 -0.000789 5 H -0.000121 0.004815 -0.007665 0.001526 -0.023412 -0.002087 6 C 0.359560 0.375394 -0.040094 -0.001126 -0.021655 0.000564 7 H 0.577387 -0.041720 0.002174 -0.000048 0.000565 -0.000002 8 H -0.041720 0.575669 -0.007668 0.001528 -0.000151 -0.000044 9 C 0.002174 -0.007668 4.831788 0.377859 0.552943 -0.028098 10 H -0.000048 0.001528 0.377859 0.616889 -0.053259 -0.007261 11 C 0.000565 -0.000151 0.552943 -0.053259 5.092156 0.359557 12 H -0.000002 -0.000044 -0.028098 -0.007261 0.359557 0.577370 13 H -0.000044 0.000066 -0.033091 0.005617 0.375404 -0.041734 14 C -0.009427 -0.023454 0.552637 -0.053267 -0.047611 0.005478 15 H -0.000790 -0.002091 -0.028095 -0.007257 0.005478 -0.000204 16 H -0.002091 0.002417 -0.033087 0.005617 -0.008057 -0.000121 13 14 15 16 1 C -0.007665 -0.040094 0.002174 -0.007668 2 H 0.001526 -0.001126 -0.000048 0.001528 3 C -0.023412 -0.021655 0.000565 -0.000151 4 H -0.002087 0.000564 -0.000002 -0.000044 5 H 0.002411 -0.000151 -0.000044 0.000066 6 C -0.000151 0.149040 -0.009427 -0.023454 7 H -0.000044 -0.009427 -0.000790 -0.002091 8 H 0.000066 -0.023454 -0.002091 0.002417 9 C -0.033091 0.552637 -0.028095 -0.033087 10 H 0.005617 -0.053267 -0.007257 0.005617 11 C 0.375404 -0.047611 0.005478 -0.008057 12 H -0.041734 0.005478 -0.000204 -0.000121 13 H 0.575633 -0.008060 -0.000121 0.004815 14 C -0.008060 5.092162 0.359560 0.375395 15 H -0.000121 0.359560 0.577387 -0.041720 16 H 0.004815 0.375395 -0.041720 0.575669 Mulliken charges: 1 1 C -0.045925 2 H 0.114877 3 C -0.330011 4 H 0.144630 5 H 0.150893 6 C -0.329990 7 H 0.144637 8 H 0.150888 9 C -0.045925 10 H 0.114877 11 C -0.330011 12 H 0.144630 13 H 0.150893 14 C -0.329990 15 H 0.144637 16 H 0.150888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068953 3 C -0.034488 6 C -0.034465 9 C 0.068952 11 C -0.034488 14 C -0.034465 Electronic spatial extent (au): = 571.0176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3991 YY= -35.5133 ZZ= -36.3857 XY= -0.0001 XZ= 1.6700 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2997 YY= 2.5860 ZZ= 1.7137 XY= -0.0001 XZ= 1.6700 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0018 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9994 YYYY= -319.7541 ZZZZ= -91.3089 XXXY= -0.0003 XXXZ= 10.2004 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.4190 ZZZY= 0.0000 XXYY= -111.3918 XXZZ= -73.1122 YYZZ= -70.6324 XXYZ= 0.0000 YYXZ= 3.3094 ZZXY= 0.0000 N-N= 2.306333364243D+02 E-N=-1.003401455101D+03 KE= 2.321953763812D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C6H10|JOH13|08-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,-1.4294910893,-0.0000076677,0.2714472794 |H,-1.8130066774,0.0000434444,1.2923132478|C,-0.9523498493,-1.21851956 14,-0.2468445557|H,-1.3102138563,-2.1454128418,0.2011571913|H,-0.82448 38934,-1.2994475206,-1.324883247|C,-0.9519266459,1.2184849135,-0.24683 5689|H,-1.3098819261,2.1454017743,0.2010558925|H,-0.8243274611,1.29935 37319,-1.324919339|C,1.4294872886,0.0000118501,-0.2714402514|H,1.81300 89064,0.0000553718,-1.2923039013|C,0.9523667692,-1.2185020621,0.246865 2107|H,1.310244251,-2.1453928365,-0.201130575|H,0.8245042505,-1.299422 7217,1.3249047241|C,0.9519034277,1.2185040057,0.2468250678|H,1.3098474 563,2.1454194793,-0.2010781109|H,0.8242984691,1.2993854809,1.324907065 7||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569309|RMSD=4.766e-009| RMSF=2.538e-005|Dipole=0.0000012,0.0000903,-0.0000003|Quadrupole=-3.21 58338,1.9226584,1.2931754,-0.0000465,-1.20664,-0.0000113|PG=C01 [X(C6H 10)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 09:18:42 2015.