Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3096. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87024 0.45428 0.16891 H 1.89047 1.53102 0.1643 C 0.54381 -0.16909 0.52771 H 0.64919 -1.24602 0.60404 H 0.20988 0.19934 1.49268 C -0.54382 0.1694 -0.52762 H -0.64943 1.24632 -0.60372 H -0.20978 -0.19876 -1.49267 C 2.95613 -0.21925 -0.14643 H 2.9746 -1.29372 -0.15303 H 3.87282 0.27392 -0.40836 C -1.87014 -0.4543 -0.16896 H -1.89027 -1.53104 -0.16494 C -2.95618 0.21895 0.14647 H -2.97485 1.29342 0.1533 H -3.87288 -0.27444 0.40794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,9) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.0848 estimate D2E/DX2 ! ! R5 R(3,5) 1.0856 estimate D2E/DX2 ! ! R6 R(3,6) 1.5528 estimate D2E/DX2 ! ! R7 R(6,7) 1.0848 estimate D2E/DX2 ! ! R8 R(6,8) 1.0856 estimate D2E/DX2 ! ! R9 R(6,12) 1.5089 estimate D2E/DX2 ! ! R10 R(9,10) 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5047 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.6779 estimate D2E/DX2 ! ! A3 A(3,1,9) 124.8091 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9668 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.973 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.35 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.7145 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4072 estimate D2E/DX2 ! ! A9 A(5,3,6) 108.3426 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.407 estimate D2E/DX2 ! ! A11 A(3,6,8) 108.3437 estimate D2E/DX2 ! ! A12 A(3,6,12) 111.3479 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.7151 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.9656 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.975 estimate D2E/DX2 ! ! A16 A(1,9,10) 121.8236 estimate D2E/DX2 ! ! A17 A(1,9,11) 121.8676 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3086 estimate D2E/DX2 ! ! A19 A(6,12,13) 115.5044 estimate D2E/DX2 ! ! A20 A(6,12,14) 124.8095 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6781 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8239 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8682 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3076 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -174.2542 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -55.7975 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 64.3066 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 6.8018 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 125.2584 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -114.6375 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9997 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.1825 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -1.0966 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.0856 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -58.2532 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 58.9208 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 179.9851 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 179.9821 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -62.844 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 58.2204 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 62.8093 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 179.9833 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -58.9524 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -64.3307 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 114.6371 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 174.2324 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -6.7997 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 55.7747 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -125.2575 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 1.0943 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -179.1086 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9779 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1808 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870238 0.454282 0.168905 2 1 0 1.890468 1.531016 0.164300 3 6 0 0.543805 -0.169090 0.527706 4 1 0 0.649194 -1.246024 0.604036 5 1 0 0.209881 0.199336 1.492684 6 6 0 -0.543820 0.169396 -0.527618 7 1 0 -0.649430 1.246324 -0.603717 8 1 0 -0.209776 -0.198762 -1.492666 9 6 0 2.956134 -0.219245 -0.146425 10 1 0 2.974599 -1.293716 -0.153031 11 1 0 3.872818 0.273924 -0.408357 12 6 0 -1.870143 -0.454298 -0.168959 13 1 0 -1.890265 -1.531036 -0.164938 14 6 0 -2.956175 0.218949 0.146465 15 1 0 -2.974851 1.293417 0.153302 16 1 0 -3.872876 -0.274441 0.407937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076934 0.000000 3 C 1.508892 2.199074 0.000000 4 H 2.138066 3.073448 1.084767 0.000000 5 H 2.138732 2.522370 1.085553 1.752643 0.000000 6 C 2.528632 2.873764 1.552807 2.169640 2.156521 7 H 2.751909 2.668704 2.169637 3.058903 2.495896 8 H 2.741121 3.185701 2.156541 2.496146 3.040873 9 C 1.316147 2.072585 2.505254 2.634281 3.225491 10 H 2.092547 3.042228 2.763502 2.446004 3.547005 11 H 2.091910 2.416180 3.486374 3.704988 4.127545 12 C 3.863951 4.265528 2.528603 2.751620 2.741313 13 H 4.265480 4.876321 2.873908 2.668596 3.186301 14 C 4.832199 5.021134 3.542002 3.918444 3.440436 15 H 4.917243 4.871130 3.828844 4.448103 3.624014 16 H 5.794095 6.044433 4.419560 4.629422 4.250888 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.085561 1.752655 0.000000 9 C 3.542037 3.918814 3.440315 0.000000 10 H 3.828875 4.448428 3.624057 1.074650 0.000000 11 H 4.419484 4.629736 4.250498 1.073375 1.824687 12 C 1.508895 2.138053 2.138765 4.832050 4.916950 13 H 2.199073 3.073423 2.522273 5.020829 4.870664 14 C 2.505254 2.634264 3.225514 5.935756 6.127963 15 H 2.763510 2.445992 3.547034 6.128178 6.494848 16 H 3.486383 3.704966 4.127508 6.851696 6.945612 11 12 13 14 15 11 H 0.000000 12 C 5.793895 0.000000 13 H 6.044027 1.076934 0.000000 14 C 6.851715 1.316138 2.072579 0.000000 15 H 6.945891 2.092544 3.042226 1.074652 0.000000 16 H 7.807869 2.091912 2.416188 1.073379 1.824683 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 -1.870238 -0.454282 0.168905 2 1 0 -1.890468 -1.531016 0.164300 3 6 0 -0.543805 0.169090 0.527706 4 1 0 -0.649194 1.246024 0.604036 5 1 0 -0.209881 -0.199336 1.492684 6 6 0 0.543820 -0.169396 -0.527618 7 1 0 0.649430 -1.246324 -0.603717 8 1 0 0.209776 0.198762 -1.492666 9 6 0 -2.956134 0.219245 -0.146425 10 1 0 -2.974599 1.293716 -0.153031 11 1 0 -3.872818 -0.273924 -0.408357 12 6 0 1.870143 0.454298 -0.168959 13 1 0 1.890265 1.531036 -0.164938 14 6 0 2.956175 -0.218949 0.146465 15 1 0 2.974851 -1.293417 0.153302 16 1 0 3.872876 0.274441 0.407937 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9022029 1.3639605 1.3467522 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 213.0975006575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609547709 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03338 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19682 0.20899 0.24100 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48663 0.50986 0.53036 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58117 0.60412 0.60610 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68470 0.69644 0.70104 Alpha virt. eigenvalues -- 0.75212 0.76901 0.79558 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90951 0.91331 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96764 0.97901 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18442 1.19747 1.31245 1.32495 1.34809 Alpha virt. eigenvalues -- 1.37441 1.47138 1.49151 1.60027 1.61913 Alpha virt. eigenvalues -- 1.68264 1.71870 1.75976 1.84558 1.91064 Alpha virt. eigenvalues -- 1.92668 1.95285 2.00604 2.00714 2.02946 Alpha virt. eigenvalues -- 2.10829 2.14557 2.21390 2.25221 2.26403 Alpha virt. eigenvalues -- 2.37026 2.38049 2.43403 2.47896 2.51589 Alpha virt. eigenvalues -- 2.61164 2.64075 2.79171 2.80636 2.87309 Alpha virt. eigenvalues -- 2.94868 4.11923 4.14382 4.19008 4.33374 Alpha virt. eigenvalues -- 4.40025 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758334 0.368937 0.389210 -0.037337 -0.031322 -0.043179 2 H 0.368937 0.610591 -0.057385 0.005550 -0.002381 -0.001887 3 C 0.389210 -0.057385 5.051643 0.369321 0.364673 0.355129 4 H -0.037337 0.005550 0.369321 0.594868 -0.035780 -0.038308 5 H -0.031322 -0.002381 0.364673 -0.035780 0.592136 -0.043129 6 C -0.043179 -0.001887 0.355129 -0.038308 -0.043129 5.051632 7 H -0.002161 0.003951 -0.038299 0.005538 -0.004717 0.369315 8 H 0.000364 -0.000183 -0.043137 -0.004712 0.006384 0.364677 9 C 0.696106 -0.049094 -0.032580 -0.007221 0.001493 -0.002438 10 H -0.035492 0.006652 -0.013610 0.007239 0.000174 0.000233 11 H -0.024941 -0.008986 0.005339 0.000047 -0.000224 -0.000113 12 C 0.004245 0.000007 -0.043183 -0.002161 0.000362 0.389223 13 H 0.000007 0.000006 -0.001888 0.003953 -0.000183 -0.057383 14 C -0.000024 0.000001 -0.002435 0.000078 0.002031 -0.032581 15 H -0.000013 0.000000 0.000233 0.000025 0.000101 -0.013610 16 H 0.000002 0.000000 -0.000113 0.000005 -0.000066 0.005339 7 8 9 10 11 12 1 C -0.002161 0.000364 0.696106 -0.035492 -0.024941 0.004245 2 H 0.003951 -0.000183 -0.049094 0.006652 -0.008986 0.000007 3 C -0.038299 -0.043137 -0.032580 -0.013610 0.005339 -0.043183 4 H 0.005538 -0.004712 -0.007221 0.007239 0.000047 -0.002161 5 H -0.004717 0.006384 0.001493 0.000174 -0.000224 0.000362 6 C 0.369315 0.364677 -0.002438 0.000233 -0.000113 0.389223 7 H 0.594871 -0.035781 0.000078 0.000025 0.000005 -0.037337 8 H -0.035781 0.592127 0.002033 0.000101 -0.000066 -0.031315 9 C 0.000078 0.002033 4.993745 0.370519 0.366702 -0.000024 10 H 0.000025 0.000101 0.370519 0.575952 -0.045749 -0.000013 11 H 0.000005 -0.000066 0.366702 -0.045749 0.570549 0.000002 12 C -0.037337 -0.031315 -0.000024 -0.000013 0.000002 4.758316 13 H 0.005550 -0.002383 0.000001 0.000000 0.000000 0.368940 14 C -0.007222 0.001492 -0.000002 0.000000 0.000000 0.696105 15 H 0.007240 0.000174 0.000000 0.000000 0.000000 -0.035492 16 H 0.000047 -0.000224 0.000000 0.000000 0.000000 -0.024940 13 14 15 16 1 C 0.000007 -0.000024 -0.000013 0.000002 2 H 0.000006 0.000001 0.000000 0.000000 3 C -0.001888 -0.002435 0.000233 -0.000113 4 H 0.003953 0.000078 0.000025 0.000005 5 H -0.000183 0.002031 0.000101 -0.000066 6 C -0.057383 -0.032581 -0.013610 0.005339 7 H 0.005550 -0.007222 0.007240 0.000047 8 H -0.002383 0.001492 0.000174 -0.000224 9 C 0.000001 -0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.368940 0.696105 -0.035492 -0.024940 13 H 0.610584 -0.049094 0.006652 -0.008986 14 C -0.049094 4.993748 0.370518 0.366701 15 H 0.006652 0.370518 0.575952 -0.045750 16 H -0.008986 0.366701 -0.045750 0.570547 Mulliken charges: 1 1 C -0.042738 2 H 0.124221 3 C -0.302920 4 H 0.138895 5 H 0.150449 6 C -0.302922 7 H 0.138895 8 H 0.150450 9 C -0.339316 10 H 0.133969 11 H 0.137435 12 C -0.042736 13 H 0.124226 14 C -0.339316 15 H 0.133970 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081483 3 C -0.013575 6 C -0.013576 9 C -0.067911 12 C 0.081490 14 C -0.067910 Electronic spatial extent (au): = 908.1350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0004 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4336 YY= -35.6265 ZZ= -40.3331 XY= 0.1187 XZ= 1.2074 YZ= -0.2586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3025 YY= 2.5045 ZZ= -2.2020 XY= 0.1187 XZ= 1.2074 YZ= -0.2586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= 0.0003 ZZZ= -0.0007 XYY= 0.0005 XXY= 0.0008 XXZ= -0.0048 XZZ= -0.0009 YZZ= -0.0004 YYZ= -0.0005 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8641 YYYY= -98.7757 ZZZZ= -86.3583 XXXY= 6.2784 XXXZ= 27.8296 YYYX= -0.9403 YYYZ= -0.2227 ZZZX= -0.0985 ZZZY= -1.1452 XXYY= -182.6244 XXZZ= -209.6439 YYZZ= -33.1650 XXYZ= 1.1817 YYXZ= 0.2573 ZZXY= 0.1619 N-N= 2.130975006575D+02 E-N=-9.683955617237D+02 KE= 2.325013004652D+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 -0.019018196 -0.001561200 0.007162029 2 1 0.000422913 0.010241475 -0.000319301 3 6 0.003622440 0.008481724 -0.012498844 4 1 0.000984382 -0.008108163 0.001385367 5 1 -0.002847347 0.002121226 0.007755204 6 6 -0.003614775 -0.008482125 0.012508307 7 1 -0.000982862 0.008109040 -0.001385492 8 1 0.002841221 -0.002121119 -0.007749246 9 6 0.010352897 -0.004745754 -0.002942493 10 1 0.000125755 -0.010014884 0.000033868 11 1 0.008668858 0.004420409 -0.002537843 12 6 0.019019598 0.001559615 -0.007191861 13 1 -0.000418402 -0.010241742 0.000327477 14 6 -0.010369145 0.004750327 0.002932807 15 1 -0.000124266 0.010013707 -0.000022960 16 1 -0.008663070 -0.004422538 0.002542982 ------------------------------------------------------------------- Cartesian Forces: Max 0.019019598 RMS 0.007197983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405554 RMS 0.005333754 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27414 0.31462 0.31462 Eigenvalues --- 0.35331 0.35332 0.35424 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36649 0.36806 0.36807 Eigenvalues --- 0.62901 0.62903 RFO step: Lambda=-4.26701082D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358817 RMS(Int)= 0.00008707 Iteration 2 RMS(Cart)= 0.00008958 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R2 2.85139 -0.00053 0.00000 -0.00165 -0.00165 2.84974 R3 2.48716 0.02240 0.00000 0.03536 0.03536 2.52252 R4 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R5 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R6 2.93438 0.00009 0.00000 0.00033 0.00033 2.93471 R7 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R8 2.05141 0.00848 0.00000 0.02372 0.02372 2.07514 R9 2.85140 -0.00053 0.00000 -0.00166 -0.00166 2.84974 R10 2.03079 0.01001 0.00000 0.02701 0.02701 2.05781 R11 2.02838 0.01005 0.00000 0.02700 0.02700 2.05539 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.48714 0.02241 0.00000 0.03538 0.03538 2.52252 R14 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.01594 -0.00048 0.00000 -0.00168 -0.00168 2.01425 A2 2.08877 -0.00109 0.00000 -0.00535 -0.00535 2.08343 A3 2.17833 0.00157 0.00000 0.00699 0.00699 2.18531 A4 1.91928 -0.00119 0.00000 -0.00427 -0.00434 1.91494 A5 1.91939 -0.00055 0.00000 -0.00055 -0.00056 1.91883 A6 1.94342 0.00304 0.00000 0.01628 0.01625 1.95967 A7 1.87997 -0.00007 0.00000 -0.00960 -0.00962 1.87036 A8 1.90952 -0.00025 0.00000 0.00227 0.00224 1.91176 A9 1.89094 -0.00107 0.00000 -0.00497 -0.00498 1.88595 A10 1.90951 -0.00025 0.00000 0.00227 0.00225 1.91176 A11 1.89095 -0.00107 0.00000 -0.00497 -0.00499 1.88597 A12 1.94339 0.00304 0.00000 0.01632 0.01628 1.95967 A13 1.87998 -0.00007 0.00000 -0.00960 -0.00961 1.87037 A14 1.91926 -0.00119 0.00000 -0.00425 -0.00432 1.91494 A15 1.91943 -0.00056 0.00000 -0.00061 -0.00062 1.91881 A16 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A17 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A18 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02933 A19 2.01593 -0.00048 0.00000 -0.00168 -0.00168 2.01425 A20 2.17834 0.00157 0.00000 0.00698 0.00698 2.18531 A21 2.08878 -0.00108 0.00000 -0.00535 -0.00535 2.08343 A22 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A23 2.12700 0.00035 0.00000 0.00213 0.00213 2.12913 A24 2.02995 -0.00010 0.00000 -0.00062 -0.00062 2.02933 D1 -3.04131 0.00053 0.00000 -0.00364 -0.00365 -3.04496 D2 -0.97385 -0.00061 0.00000 -0.01836 -0.01837 -0.99222 D3 1.12236 -0.00036 0.00000 -0.01442 -0.01441 1.10795 D4 0.11871 0.00060 0.00000 -0.00084 -0.00085 0.11787 D5 2.18617 -0.00055 0.00000 -0.01556 -0.01556 2.17061 D6 -2.00080 -0.00030 0.00000 -0.01162 -0.01160 -2.01240 D7 -3.14159 -0.00004 0.00000 -0.00040 -0.00040 3.14120 D8 0.00319 -0.00003 0.00000 -0.00007 -0.00007 0.00311 D9 -0.01914 -0.00009 0.00000 -0.00327 -0.00327 -0.02241 D10 3.12563 -0.00008 0.00000 -0.00294 -0.00294 3.12269 D11 -1.01671 0.00032 0.00000 0.00698 0.00701 -1.00970 D12 1.02836 -0.00050 0.00000 -0.00606 -0.00604 1.02233 D13 3.14133 0.00000 0.00000 0.00008 0.00008 3.14141 D14 3.14128 0.00000 0.00000 0.00013 0.00013 3.14141 D15 -1.09683 -0.00082 0.00000 -0.01291 -0.01292 -1.10975 D16 1.01614 -0.00032 0.00000 -0.00677 -0.00680 1.00933 D17 1.09623 0.00083 0.00000 0.01317 0.01318 1.10941 D18 3.14130 0.00000 0.00000 0.00013 0.00013 3.14143 D19 -1.02891 0.00050 0.00000 0.00627 0.00625 -1.02267 D20 -1.12278 0.00036 0.00000 0.01473 0.01472 -1.10807 D21 2.00079 0.00029 0.00000 0.01146 0.01145 2.01224 D22 3.04093 -0.00053 0.00000 0.00391 0.00392 3.04485 D23 -0.11868 -0.00060 0.00000 0.00064 0.00065 -0.11803 D24 0.97345 0.00062 0.00000 0.01865 0.01865 0.99211 D25 -2.18616 0.00055 0.00000 0.01538 0.01539 -2.17077 D26 0.01910 0.00009 0.00000 0.00329 0.00328 0.02238 D27 -3.12603 0.00010 0.00000 0.00344 0.00343 -3.12260 D28 -3.14121 0.00003 0.00000 -0.00006 -0.00006 -3.14127 D29 -0.00316 0.00003 0.00000 0.00009 0.00009 -0.00307 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078382 0.001800 NO RMS Displacement 0.023553 0.001200 NO Predicted change in Energy=-2.160477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879383 0.452565 0.167570 2 1 0 1.898356 1.544033 0.157991 3 6 0 0.551185 -0.168411 0.520266 4 1 0 0.660834 -1.257008 0.598962 5 1 0 0.216309 0.195278 1.500801 6 6 0 -0.551233 0.168608 -0.520330 7 1 0 -0.661012 1.257203 -0.598888 8 1 0 -0.216296 -0.194926 -1.500899 9 6 0 2.986553 -0.224262 -0.145373 10 1 0 3.010967 -1.312930 -0.147787 11 1 0 3.914296 0.278692 -0.408706 12 6 0 -1.879371 -0.452573 -0.167764 13 1 0 -1.898240 -1.544045 -0.158434 14 6 0 -2.986586 0.224080 0.145392 15 1 0 -3.011086 1.312745 0.148123 16 1 0 -3.914260 -0.279017 0.408699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091675 0.000000 3 C 1.508018 2.208751 0.000000 4 H 2.143269 3.093824 1.096932 0.000000 5 H 2.146978 2.539992 1.098116 1.766367 0.000000 6 C 2.541993 2.890051 1.552980 2.180436 2.162129 7 H 2.772815 2.684306 2.180436 3.082755 2.511189 8 H 2.755886 3.201195 2.162138 2.511333 3.057713 9 C 1.334861 2.098349 2.525314 2.651333 3.249639 10 H 2.120591 3.081175 2.794056 2.466554 3.578079 11 H 2.122074 2.446681 3.517586 3.736146 4.162726 12 C 3.880715 4.285297 2.541994 2.772656 2.756028 13 H 4.285226 4.904130 2.890101 2.684194 3.201503 14 C 4.871381 5.060147 3.579162 3.962703 3.478002 15 H 4.965579 4.914897 3.875834 4.504430 3.673493 16 H 5.844626 6.096956 4.468207 4.682323 4.298749 6 7 8 9 10 6 C 0.000000 7 H 1.096932 0.000000 8 H 1.098114 1.766373 0.000000 9 C 3.579227 3.962971 3.478010 0.000000 10 H 3.875953 4.504720 3.673700 1.088944 0.000000 11 H 4.468280 4.682638 4.298720 1.087665 1.848605 12 C 1.508019 2.143269 2.146963 4.871328 4.965482 13 H 2.208751 3.093820 2.539935 5.059960 4.914656 14 C 2.525313 2.651338 3.249668 5.996994 6.198306 15 H 2.794058 2.466569 3.578155 6.198403 6.576234 16 H 3.517586 3.736151 4.162760 6.923237 7.024060 11 12 13 14 15 11 H 0.000000 12 C 5.844602 0.000000 13 H 6.096768 1.091675 0.000000 14 C 6.923307 1.334860 2.098350 0.000000 15 H 7.024261 2.120593 3.081177 1.088944 0.000000 16 H 7.890848 2.122076 2.446686 1.087665 1.848601 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 -1.878478 -0.455567 0.169728 2 1 0 -1.895325 -1.547099 0.164422 3 6 0 -0.551429 0.169372 0.519742 4 1 0 -0.663187 1.258053 0.594200 5 1 0 -0.215667 -0.189826 1.501628 6 6 0 0.551454 -0.169566 -0.519737 7 1 0 0.663341 -1.258244 -0.594057 8 1 0 0.215632 0.189476 -1.501657 9 6 0 -2.987022 0.217872 -0.145650 10 1 0 -3.013560 1.306472 -0.152318 11 1 0 -3.913831 -0.287915 -0.406839 12 6 0 1.878442 0.455577 -0.169854 13 1 0 1.895185 1.547112 -0.164797 14 6 0 2.987031 -0.217686 0.145737 15 1 0 3.013655 -1.306283 0.152721 16 1 0 3.913771 0.288243 0.406898 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8610457 1.3409099 1.3228110 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 211.4203801099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001873 0.000005 -0.000659 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612100 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950451 -0.001780810 0.000353611 2 1 0.000667395 -0.000004895 -0.000374827 3 6 0.001041279 0.001713069 -0.002964580 4 1 -0.000186525 -0.000441711 0.000372963 5 1 0.000043327 -0.000277204 0.000765671 6 6 -0.001043916 -0.001714727 0.002962093 7 1 0.000187707 0.000441459 -0.000373852 8 1 -0.000041753 0.000277210 -0.000766207 9 6 -0.000546740 0.000957869 0.000249102 10 1 -0.000348587 0.000287809 0.000043110 11 1 -0.000531154 0.000032692 0.000318256 12 6 0.000951481 0.001782451 -0.000349222 13 1 -0.000667671 0.000004731 0.000373846 14 6 0.000546626 -0.000956878 -0.000242843 15 1 0.000348488 -0.000288025 -0.000045854 16 1 0.000530493 -0.000033039 -0.000321269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964580 RMS 0.000924116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972882 RMS 0.000581028 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3655D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27321 0.30860 0.31462 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37729 Eigenvalues --- 0.62902 0.67101 RFO step: Lambda=-9.82998121D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01829. Iteration 1 RMS(Cart)= 0.00882440 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00004626 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R2 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R5 2.07514 0.00058 -0.00043 0.00252 0.00208 2.07722 R6 2.93471 -0.00152 -0.00001 -0.00544 -0.00545 2.92926 R7 2.07290 0.00044 -0.00042 0.00212 0.00169 2.07460 R8 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R9 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R10 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R11 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 A1 2.01425 0.00077 0.00003 0.00468 0.00470 2.01896 A2 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A3 2.18531 -0.00001 -0.00013 0.00024 0.00012 2.18543 A4 1.91494 0.00003 0.00008 0.00119 0.00127 1.91621 A5 1.91883 -0.00021 0.00001 -0.00111 -0.00111 1.91772 A6 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A7 1.87036 -0.00024 0.00018 -0.00540 -0.00522 1.86514 A8 1.91176 -0.00009 -0.00004 0.00035 0.00030 1.91206 A9 1.88595 0.00012 0.00009 0.00117 0.00126 1.88721 A10 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91206 A11 1.88597 0.00012 0.00009 0.00116 0.00125 1.88722 A12 1.95967 0.00036 -0.00030 0.00337 0.00307 1.96274 A13 1.87037 -0.00024 0.00018 -0.00540 -0.00523 1.86514 A14 1.91494 0.00003 0.00008 0.00119 0.00127 1.91621 A15 1.91881 -0.00021 0.00001 -0.00109 -0.00108 1.91772 A16 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A17 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A18 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A19 2.01425 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 -3.04496 0.00010 0.00007 -0.01082 -0.01074 -3.05571 D2 -0.99222 -0.00030 0.00034 -0.01734 -0.01700 -1.00922 D3 1.10795 -0.00005 0.00026 -0.01440 -0.01413 1.09382 D4 0.11787 0.00005 0.00002 -0.01394 -0.01392 0.10394 D5 2.17061 -0.00035 0.00028 -0.02046 -0.02018 2.15043 D6 -2.01240 -0.00010 0.00021 -0.01752 -0.01731 -2.02972 D7 3.14120 0.00001 0.00001 -0.00030 -0.00029 3.14091 D8 0.00311 0.00010 0.00000 0.00244 0.00245 0.00556 D9 -0.02241 0.00008 0.00006 0.00304 0.00310 -0.01931 D10 3.12269 0.00017 0.00005 0.00579 0.00584 3.12853 D11 -1.00970 0.00022 -0.00013 0.00424 0.00411 -1.00558 D12 1.02233 -0.00005 0.00011 -0.00136 -0.00125 1.02108 D13 3.14141 0.00000 0.00000 0.00020 0.00020 -3.14158 D14 3.14141 0.00000 0.00000 0.00019 0.00019 -3.14159 D15 -1.10975 -0.00027 0.00024 -0.00541 -0.00517 -1.11493 D16 1.00933 -0.00022 0.00012 -0.00386 -0.00373 1.00560 D17 1.10941 0.00027 -0.00024 0.00577 0.00554 1.11495 D18 3.14143 0.00000 0.00000 0.00018 0.00017 -3.14158 D19 -1.02267 0.00005 -0.00011 0.00173 0.00162 -1.02105 D20 -1.10807 0.00005 -0.00027 0.01440 0.01413 -1.09394 D21 2.01224 0.00010 -0.00021 0.01758 0.01737 2.02962 D22 3.04485 -0.00010 -0.00007 0.01083 0.01075 3.05560 D23 -0.11803 -0.00005 -0.00001 0.01400 0.01399 -0.10403 D24 0.99211 0.00030 -0.00034 0.01735 0.01700 1.00911 D25 -2.17077 0.00035 -0.00028 0.02052 0.02024 -2.15053 D26 0.02238 -0.00008 -0.00006 -0.00301 -0.00307 0.01932 D27 -3.12260 -0.00017 -0.00006 -0.00589 -0.00595 -3.12855 D28 -3.14127 -0.00001 0.00000 0.00039 0.00039 -3.14088 D29 -0.00307 -0.00010 0.00000 -0.00249 -0.00249 -0.00556 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025626 0.001800 NO RMS Displacement 0.008825 0.001200 NO Predicted change in Energy=-5.073424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878178 0.450600 0.161315 2 1 0 1.899119 1.542260 0.144700 3 6 0 0.553841 -0.170924 0.514469 4 1 0 0.662721 -1.260818 0.588673 5 1 0 0.225412 0.184674 1.501367 6 6 0 -0.553875 0.170916 -0.514566 7 1 0 -0.662749 1.260811 -0.588770 8 1 0 -0.225459 -0.184690 -1.501464 9 6 0 2.987655 -0.224056 -0.142690 10 1 0 3.013542 -1.312553 -0.138557 11 1 0 3.914876 0.281025 -0.401955 12 6 0 -1.878214 -0.450595 -0.161392 13 1 0 -1.899190 -1.542256 -0.144873 14 6 0 -2.987657 0.224071 0.142721 15 1 0 -3.013515 1.312569 0.138665 16 1 0 -3.914884 -0.281001 0.401981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091987 0.000000 3 C 1.504951 2.209413 0.000000 4 H 2.142177 3.095649 1.097830 0.000000 5 H 2.144316 2.546544 1.099219 1.764567 0.000000 6 C 2.539669 2.886589 1.550098 2.178785 2.161357 7 H 2.770447 2.679620 2.178782 3.082508 2.513080 8 H 2.755670 3.194690 2.161362 2.513084 3.058874 9 C 1.333612 2.094607 2.521534 2.648601 3.240366 10 H 2.118416 3.077683 2.789245 2.461280 3.564367 11 H 2.119946 2.439841 3.512926 3.732979 4.152597 12 C 3.876438 4.281753 2.539664 2.770453 2.755644 13 H 4.281791 4.901555 2.886632 2.679680 3.194734 14 C 4.871140 5.061443 3.582796 3.965984 3.488736 15 H 4.967108 4.918005 3.881753 4.509938 3.690495 16 H 5.844033 6.098615 4.471496 4.685015 4.309009 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099219 1.764570 0.000000 9 C 3.582839 3.966015 3.488828 0.000000 10 H 3.881821 4.509990 3.690626 1.088812 0.000000 11 H 4.471526 4.685033 4.309081 1.087227 1.849668 12 C 1.504953 2.142175 2.144318 4.871176 4.967170 13 H 2.209412 3.095644 2.546507 5.061513 4.918103 14 C 2.521536 2.648604 3.240397 5.998886 6.201187 15 H 2.789249 2.461288 3.564417 6.201163 6.579782 16 H 3.512929 3.732981 4.152618 6.924230 7.025623 11 12 13 14 15 11 H 0.000000 12 C 5.844060 0.000000 13 H 6.098672 1.091987 0.000000 14 C 6.924224 1.333613 2.094608 0.000000 15 H 7.025593 2.118417 3.077684 1.088812 0.000000 16 H 7.890965 2.119947 2.439844 1.087227 1.849666 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 -1.877108 -0.450689 0.173233 2 1 0 -1.895514 -1.542463 0.184506 3 6 0 -0.554159 0.182723 0.510090 4 1 0 -0.665561 1.273901 0.556463 5 1 0 -0.224731 -0.146793 1.505670 6 6 0 0.554169 -0.182713 -0.510140 7 1 0 0.665565 -1.273891 -0.556512 8 1 0 0.224753 0.146812 -1.505720 9 6 0 -2.988206 0.213408 -0.147641 10 1 0 -3.016623 1.301592 -0.171300 11 1 0 -3.914294 -0.300280 -0.393706 12 6 0 1.877121 0.450687 -0.173263 13 1 0 1.895560 1.542459 -0.184632 14 6 0 2.988183 -0.213417 0.147720 15 1 0 3.016572 -1.301600 0.171456 16 1 0 3.914278 0.300262 0.393780 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0015326 1.3411586 1.3223070 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 211.5722591928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010630 0.000186 -0.000113 Ang= 1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681090 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000285370 -0.000292934 0.000188981 2 1 0.000115542 -0.000135815 -0.000179463 3 6 0.000112933 0.000546687 -0.000957757 4 1 -0.000016577 0.000017845 0.000093488 5 1 0.000045065 -0.000187734 0.000190229 6 6 -0.000113558 -0.000546702 0.000959298 7 1 0.000016853 -0.000017579 -0.000093636 8 1 -0.000045110 0.000187976 -0.000190249 9 6 0.000276801 0.000056703 0.000120492 10 1 -0.000071276 0.000190118 -0.000046819 11 1 -0.000231402 -0.000049440 0.000103257 12 6 0.000285330 0.000292623 -0.000191044 13 1 -0.000115548 0.000135647 0.000180554 14 6 -0.000277100 -0.000056505 -0.000121991 15 1 0.000071609 -0.000190126 0.000047251 16 1 0.000231808 0.000049233 -0.000102592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959298 RMS 0.000272756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408087 RMS 0.000141207 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.90D-05 DEPred=-5.07D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 5.6600D-01 1.7822D-01 Trust test= 1.36D+00 RLast= 5.94D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04061 0.04989 0.05406 0.09172 0.09291 Eigenvalues --- 0.12813 0.12885 0.15550 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21291 0.21948 Eigenvalues --- 0.22000 0.22036 0.27162 0.31462 0.31915 Eigenvalues --- 0.35070 0.35331 0.35424 0.35487 0.36367 Eigenvalues --- 0.36431 0.36648 0.36713 0.36807 0.37331 Eigenvalues --- 0.62902 0.68190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72718186D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50898 -0.50898 Iteration 1 RMS(Cart)= 0.01162001 RMS(Int)= 0.00004793 Iteration 2 RMS(Cart)= 0.00006757 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R2 2.84395 -0.00031 -0.00295 0.00055 -0.00240 2.84154 R3 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R4 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R5 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R6 2.92926 -0.00041 -0.00277 -0.00034 -0.00311 2.92615 R7 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R8 2.07722 0.00010 0.00106 -0.00005 0.00102 2.07824 R9 2.84395 -0.00031 -0.00295 0.00054 -0.00241 2.84154 R10 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R11 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R14 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.01896 0.00009 0.00239 -0.00059 0.00180 2.02076 A2 2.07866 -0.00024 -0.00243 -0.00047 -0.00289 2.07577 A3 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A4 1.91621 -0.00012 0.00065 -0.00113 -0.00049 1.91572 A5 1.91772 -0.00010 -0.00056 -0.00007 -0.00064 1.91708 A6 1.96275 0.00033 0.00157 0.00218 0.00374 1.96648 A7 1.86514 -0.00006 -0.00266 -0.00138 -0.00403 1.86111 A8 1.91206 -0.00003 0.00015 0.00042 0.00057 1.91263 A9 1.88721 -0.00004 0.00064 -0.00018 0.00046 1.88767 A10 1.91206 -0.00003 0.00015 0.00042 0.00057 1.91263 A11 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A12 1.96274 0.00033 0.00156 0.00219 0.00374 1.96648 A13 1.86514 -0.00006 -0.00266 -0.00138 -0.00404 1.86110 A14 1.91621 -0.00012 0.00065 -0.00112 -0.00048 1.91573 A15 1.91772 -0.00010 -0.00055 -0.00009 -0.00065 1.91708 A16 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A17 2.12803 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A18 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A19 2.01896 0.00009 0.00239 -0.00058 0.00181 2.02076 A20 2.18543 0.00015 0.00006 0.00106 0.00111 2.18655 A21 2.07866 -0.00024 -0.00243 -0.00047 -0.00290 2.07577 A22 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A23 2.12804 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A24 2.03203 0.00009 0.00137 -0.00015 0.00122 2.03325 D1 -3.05571 0.00003 -0.00547 -0.01147 -0.01694 -3.07265 D2 -1.00922 -0.00017 -0.00865 -0.01386 -0.02251 -1.03173 D3 1.09382 -0.00007 -0.00719 -0.01270 -0.01989 1.07393 D4 0.10394 0.00002 -0.00709 -0.01175 -0.01884 0.08510 D5 2.15043 -0.00019 -0.01027 -0.01413 -0.02441 2.12602 D6 -2.02972 -0.00009 -0.00881 -0.01297 -0.02179 -2.05150 D7 3.14091 0.00005 -0.00015 0.00196 0.00181 -3.14046 D8 0.00556 0.00002 0.00125 -0.00032 0.00093 0.00649 D9 -0.01931 0.00006 0.00158 0.00224 0.00381 -0.01550 D10 3.12853 0.00004 0.00297 -0.00004 0.00293 3.13146 D11 -1.00558 0.00005 0.00209 0.00025 0.00234 -1.00324 D12 1.02108 -0.00006 -0.00064 -0.00127 -0.00191 1.01917 D13 -3.14158 0.00000 0.00010 -0.00012 -0.00002 3.14159 D14 -3.14159 0.00000 0.00009 -0.00010 0.00000 -3.14159 D15 -1.11493 -0.00011 -0.00263 -0.00161 -0.00425 -1.11918 D16 1.00560 -0.00005 -0.00190 -0.00046 -0.00236 1.00324 D17 1.11495 0.00011 0.00282 0.00142 0.00424 1.11918 D18 -3.14158 0.00000 0.00009 -0.00010 -0.00001 -3.14159 D19 -1.02105 0.00006 0.00082 0.00105 0.00188 -1.01917 D20 -1.09394 0.00007 0.00719 0.01279 0.01998 -1.07396 D21 2.02962 0.00009 0.00884 0.01299 0.02184 2.05146 D22 3.05560 -0.00003 0.00547 0.01155 0.01702 3.07262 D23 -0.10403 -0.00002 0.00712 0.01175 0.01888 -0.08515 D24 1.00911 0.00018 0.00865 0.01394 0.02259 1.03170 D25 -2.15053 0.00019 0.01030 0.01414 0.02445 -2.12608 D26 0.01932 -0.00006 -0.00156 -0.00225 -0.00381 0.01551 D27 -3.12855 -0.00004 -0.00303 0.00013 -0.00289 -3.13144 D28 -3.14088 -0.00005 0.00020 -0.00204 -0.00185 3.14046 D29 -0.00556 -0.00002 -0.00127 0.00034 -0.00093 -0.00649 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031878 0.001800 NO RMS Displacement 0.011612 0.001200 NO Predicted change in Energy=-1.687011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879797 0.447657 0.154372 2 1 0 1.899226 1.539084 0.127911 3 6 0 0.557386 -0.174524 0.508168 4 1 0 0.666216 -1.265149 0.575027 5 1 0 0.236018 0.171255 1.501458 6 6 0 -0.557418 0.174530 -0.508236 7 1 0 -0.666246 1.265155 -0.575097 8 1 0 -0.236049 -0.171250 -1.501525 9 6 0 2.993538 -0.224643 -0.138262 10 1 0 3.023091 -1.312713 -0.126394 11 1 0 3.919411 0.282769 -0.395962 12 6 0 -1.879828 -0.447654 -0.154442 13 1 0 -1.899263 -1.539081 -0.128004 14 6 0 -2.993555 0.224647 0.138242 15 1 0 -3.023100 1.312717 0.126406 16 1 0 -3.919423 -0.282766 0.395960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091921 0.000000 3 C 1.503680 2.209430 0.000000 4 H 2.140895 3.095795 1.098078 0.000000 5 H 2.143140 2.554182 1.099757 1.762555 0.000000 6 C 2.540406 2.881282 1.548452 2.177938 2.160653 7 H 2.771779 2.674117 2.177937 3.082316 2.514513 8 H 2.757144 3.184290 2.160651 2.514511 3.059095 9 C 1.333432 2.092630 2.520956 2.647236 3.232542 10 H 2.117746 3.075790 2.788878 2.459494 3.552441 11 H 2.118980 2.435963 3.511378 3.731238 4.144878 12 C 3.877078 4.278796 2.540406 2.771780 2.757147 13 H 4.278804 4.895826 2.881294 2.674131 3.184309 14 C 4.878479 5.066276 3.592404 3.975450 3.505902 15 H 4.978705 4.927528 3.895832 4.523019 3.716928 16 H 5.850028 6.103086 4.479523 4.693104 4.323881 6 7 8 9 10 6 C 0.000000 7 H 1.098078 0.000000 8 H 1.099757 1.762554 0.000000 9 C 3.592423 3.975467 3.505933 0.000000 10 H 3.895861 4.523045 3.716977 1.088535 0.000000 11 H 4.479544 4.693124 4.323916 1.086792 1.849761 12 C 1.503680 2.140899 2.143139 4.878493 4.978728 13 H 2.209432 3.095798 2.554174 5.066296 4.927557 14 C 2.520954 2.647240 3.232555 6.010291 6.215588 15 H 2.788875 2.459498 3.552459 6.215581 6.596454 16 H 3.511377 3.731243 4.144892 6.933815 7.037907 11 12 13 14 15 11 H 0.000000 12 C 5.850045 0.000000 13 H 6.103106 1.091921 0.000000 14 C 6.933819 1.333431 2.092630 0.000000 15 H 7.037905 2.117746 3.075790 1.088535 0.000000 16 H 7.899005 2.118980 2.435962 1.086792 1.849762 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 -1.878396 -0.445019 0.177501 2 1 0 -1.894379 -1.536414 0.207387 3 6 0 -0.557972 0.198754 0.498575 4 1 0 -0.670247 1.291027 0.509090 5 1 0 -0.235563 -0.094303 1.508346 6 6 0 0.557978 -0.198757 -0.498593 7 1 0 0.670250 -1.291029 -0.509109 8 1 0 0.235568 0.094301 -1.508362 9 6 0 -2.994238 0.207771 -0.149302 10 1 0 -3.027225 1.294905 -0.193582 11 1 0 -3.918492 -0.315178 -0.380375 12 6 0 1.878401 0.445020 -0.177520 13 1 0 1.894390 1.536413 -0.207430 14 6 0 2.994229 -0.207769 0.149333 15 1 0 3.027208 -1.294902 0.193645 16 1 0 3.918478 0.315181 0.380424 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1684211 1.3376303 1.3179386 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 211.5521690550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012870 0.000205 -0.000244 Ang= 1.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703483 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000199783 0.000255725 -0.000143683 2 1 -0.000116844 -0.000030933 -0.000013567 3 6 -0.000342085 -0.000227984 0.000260674 4 1 0.000024138 0.000067503 -0.000083006 5 1 0.000067453 -0.000007016 -0.000051615 6 6 0.000342059 0.000227363 -0.000261486 7 1 -0.000024505 -0.000067654 0.000083241 8 1 -0.000067237 0.000007122 0.000051244 9 6 0.000035346 -0.000157714 0.000071710 10 1 0.000049931 0.000000597 -0.000031374 11 1 0.000039542 0.000000232 0.000022254 12 6 -0.000199246 -0.000255201 0.000145344 13 1 0.000116968 0.000031043 0.000013191 14 6 -0.000035448 0.000157724 -0.000071543 15 1 -0.000050033 -0.000000630 0.000031336 16 1 -0.000039821 -0.000000176 -0.000022721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342085 RMS 0.000134457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239331 RMS 0.000066285 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-05 DEPred=-1.69D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 5.6600D-01 2.2193D-01 Trust test= 1.33D+00 RLast= 7.40D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01694 0.01704 Eigenvalues --- 0.03132 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09186 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16908 0.21806 0.21943 Eigenvalues --- 0.22000 0.22047 0.27192 0.31462 0.33744 Eigenvalues --- 0.35303 0.35331 0.35424 0.35879 0.36367 Eigenvalues --- 0.36539 0.36648 0.36764 0.36807 0.37488 Eigenvalues --- 0.62902 0.69695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.52596548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37523 -0.50371 0.12848 Iteration 1 RMS(Cart)= 0.00636599 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R2 2.84154 0.00024 -0.00016 0.00037 0.00022 2.84176 R3 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R4 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R5 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R6 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R7 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R9 2.84154 0.00024 -0.00016 0.00037 0.00021 2.84176 R10 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R11 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.02076 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A2 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07596 A3 2.18655 0.00000 0.00040 -0.00030 0.00011 2.18666 A4 1.91572 -0.00001 -0.00035 0.00008 -0.00026 1.91546 A5 1.91708 -0.00001 -0.00010 -0.00047 -0.00056 1.91652 A6 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A7 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A8 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A9 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A10 1.91263 0.00002 0.00018 0.00015 0.00032 1.91295 A11 1.88767 0.00003 0.00001 0.00043 0.00043 1.88810 A12 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A13 1.86110 0.00002 -0.00084 0.00068 -0.00017 1.86094 A14 1.91573 -0.00001 -0.00034 0.00007 -0.00027 1.91546 A15 1.91708 -0.00001 -0.00010 -0.00045 -0.00056 1.91652 A16 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A17 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A18 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A19 2.02076 -0.00011 0.00007 -0.00036 -0.00028 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00015 -0.00003 2.03322 D1 -3.07265 -0.00003 -0.00498 -0.00484 -0.00982 -3.08246 D2 -1.03173 -0.00002 -0.00626 -0.00424 -0.01051 -1.04223 D3 1.07393 -0.00003 -0.00565 -0.00455 -0.01020 1.06373 D4 0.08510 -0.00006 -0.00528 -0.00680 -0.01208 0.07303 D5 2.12602 -0.00004 -0.00656 -0.00620 -0.01277 2.11326 D6 -2.05150 -0.00005 -0.00595 -0.00651 -0.01246 -2.06396 D7 -3.14046 0.00000 0.00072 -0.00085 -0.00014 -3.14060 D8 0.00649 0.00001 0.00004 0.00034 0.00037 0.00686 D9 -0.01550 0.00003 0.00103 0.00115 0.00219 -0.01331 D10 3.13146 0.00003 0.00035 0.00234 0.00269 3.13415 D11 -1.00324 -0.00003 0.00035 -0.00028 0.00007 -1.00318 D12 1.01917 0.00003 -0.00056 0.00083 0.00028 1.01945 D13 3.14159 0.00000 -0.00003 0.00006 0.00002 -3.14157 D14 -3.14159 0.00000 -0.00002 0.00004 0.00001 -3.14158 D15 -1.11918 0.00005 -0.00093 0.00116 0.00023 -1.11895 D16 1.00324 0.00003 -0.00041 0.00038 -0.00003 1.00321 D17 1.11918 -0.00005 0.00088 -0.00108 -0.00020 1.11899 D18 -3.14159 0.00000 -0.00003 0.00004 0.00001 -3.14158 D19 -1.01917 -0.00003 0.00050 -0.00074 -0.00024 -1.01941 D20 -1.07396 0.00003 0.00568 0.00452 0.01020 -1.06376 D21 2.05146 0.00005 0.00596 0.00654 0.01250 2.06395 D22 3.07262 0.00003 0.00500 0.00482 0.00982 3.08244 D23 -0.08515 0.00006 0.00529 0.00684 0.01212 -0.07303 D24 1.03170 0.00002 0.00629 0.00422 0.01051 1.04221 D25 -2.12608 0.00004 0.00657 0.00624 0.01281 -2.11326 D26 0.01551 -0.00003 -0.00103 -0.00116 -0.00220 0.01331 D27 -3.13144 -0.00003 -0.00032 -0.00242 -0.00274 -3.13417 D28 3.14046 0.00000 -0.00074 0.00091 0.00016 3.14062 D29 -0.00649 -0.00001 -0.00003 -0.00035 -0.00038 -0.00687 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016852 0.001800 NO RMS Displacement 0.006364 0.001200 NO Predicted change in Energy=-2.608863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880571 0.446194 0.150112 2 1 0 1.897652 1.537521 0.119043 3 6 0 0.558896 -0.177027 0.505311 4 1 0 0.667757 -1.267934 0.567056 5 1 0 0.241572 0.164388 1.501449 6 6 0 -0.558921 0.177009 -0.505367 7 1 0 -0.667770 1.267917 -0.567124 8 1 0 -0.241603 -0.164419 -1.501502 9 6 0 2.996637 -0.225121 -0.136181 10 1 0 3.028776 -1.313031 -0.119492 11 1 0 3.922187 0.283384 -0.392844 12 6 0 -1.880602 -0.446189 -0.150150 13 1 0 -1.897702 -1.537515 -0.119086 14 6 0 -2.996656 0.225145 0.136148 15 1 0 -3.028779 1.313055 0.119446 16 1 0 -3.922215 -0.283345 0.392806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091903 0.000000 3 C 1.503794 2.209331 0.000000 4 H 2.140793 3.095793 1.098063 0.000000 5 H 2.142859 2.557175 1.099795 1.762461 0.000000 6 C 2.540322 2.876740 1.548008 2.177772 2.160615 7 H 2.771948 2.669251 2.177771 3.082294 2.514691 8 H 2.757590 3.177921 2.160615 2.514679 3.059295 9 C 1.333503 2.092800 2.521192 2.646825 3.228612 10 H 2.118002 3.076034 2.789478 2.459225 3.546649 11 H 2.118845 2.435904 3.511465 3.730859 4.141188 12 C 3.877232 4.275836 2.540320 2.771964 2.757572 13 H 4.275853 4.890528 2.876747 2.669278 3.177908 14 C 4.882254 5.067236 3.597217 3.980313 3.514805 15 H 4.985389 4.931543 3.903927 4.530589 3.731563 16 H 5.853500 6.104208 4.483784 4.697619 4.332052 6 7 8 9 10 6 C 0.000000 7 H 1.098062 0.000000 8 H 1.099795 1.762461 0.000000 9 C 3.597222 3.980296 3.514824 0.000000 10 H 3.903933 4.530576 3.731573 1.088513 0.000000 11 H 4.483783 4.697593 4.332067 1.086782 1.849715 12 C 1.503793 2.140791 2.142863 4.882266 4.985413 13 H 2.209331 3.095791 2.557172 5.067270 4.931590 14 C 2.521192 2.646823 3.228618 6.016350 6.223919 15 H 2.789478 2.459223 3.546654 6.223903 6.606617 16 H 3.511465 3.730857 4.141190 6.939290 7.045494 11 12 13 14 15 11 H 0.000000 12 C 5.853506 0.000000 13 H 6.104239 1.091902 0.000000 14 C 6.939280 1.333504 2.092801 0.000000 15 H 7.045466 2.118002 3.076034 1.088512 0.000000 16 H 7.903991 2.118845 2.435904 1.086782 1.849716 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 -1.878935 -0.442326 0.179363 2 1 0 -1.891994 -1.533401 0.219801 3 6 0 -0.559587 0.207669 0.492763 4 1 0 -0.672470 1.299870 0.482986 5 1 0 -0.241065 -0.066636 1.509055 6 6 0 0.559587 -0.207649 -0.492777 7 1 0 0.672458 -1.299851 -0.483011 8 1 0 0.241071 0.066672 -1.509067 9 6 0 -2.997451 0.204697 -0.150056 10 1 0 -3.033599 1.291240 -0.204609 11 1 0 -3.921106 -0.322922 -0.372713 12 6 0 1.878941 0.442325 -0.179357 13 1 0 1.892019 1.533400 -0.219800 14 6 0 2.997445 -0.204716 0.150068 15 1 0 3.033577 -1.291260 0.204609 16 1 0 3.921109 0.322887 0.372721 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2454859 1.3358249 1.3156282 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 211.5177769802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006847 0.000083 -0.000159 Ang= 0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611708794 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000237722 0.000136011 -0.000051322 2 1 -0.000085372 -0.000017155 -0.000002700 3 6 -0.000193335 -0.000192777 0.000233628 4 1 0.000016036 0.000051727 -0.000060836 5 1 0.000033555 0.000012910 -0.000056567 6 6 0.000193907 0.000193202 -0.000232851 7 1 -0.000016003 -0.000051560 0.000060898 8 1 -0.000034039 -0.000012957 0.000056754 9 6 -0.000030545 -0.000050422 0.000067355 10 1 0.000025836 -0.000005638 -0.000021927 11 1 0.000044775 -0.000006960 -0.000021534 12 6 -0.000238276 -0.000136339 0.000049883 13 1 0.000085401 0.000017069 0.000003285 14 6 0.000030679 0.000050160 -0.000068677 15 1 -0.000025766 0.000005709 0.000022442 16 1 -0.000044576 0.000007019 0.000022170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238276 RMS 0.000099463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205796 RMS 0.000048625 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.31D-06 DEPred=-2.61D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.6600D-01 1.1928D-01 Trust test= 2.04D+00 RLast= 3.98D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05344 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16208 0.21781 0.21943 Eigenvalues --- 0.22000 0.22074 0.27522 0.31462 0.32621 Eigenvalues --- 0.35127 0.35331 0.35424 0.35462 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37813 Eigenvalues --- 0.62902 0.68577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.52780679D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50079 -0.45424 -0.15960 0.11306 Iteration 1 RMS(Cart)= 0.00313434 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R2 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.07504 -0.00006 -0.00018 0.00000 -0.00018 2.07486 R5 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R6 2.92531 0.00010 0.00005 0.00009 0.00014 2.92545 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R9 2.84176 0.00021 0.00065 0.00013 0.00079 2.84254 R10 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R11 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A2 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A3 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A4 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A5 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A6 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A7 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A8 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A9 1.88810 0.00000 0.00010 0.00009 0.00018 1.88828 A10 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A11 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A12 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A13 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A14 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A15 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A16 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A17 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A18 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A19 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -3.08246 -0.00003 -0.00449 -0.00147 -0.00596 -3.08843 D2 -1.04223 -0.00001 -0.00439 -0.00128 -0.00567 -1.04790 D3 1.06373 -0.00002 -0.00444 -0.00141 -0.00584 1.05789 D4 0.07303 -0.00002 -0.00535 -0.00057 -0.00592 0.06711 D5 2.11326 0.00000 -0.00525 -0.00037 -0.00562 2.10764 D6 -2.06396 -0.00001 -0.00530 -0.00050 -0.00580 -2.06976 D7 -3.14060 0.00002 0.00005 0.00077 0.00082 -3.13978 D8 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D9 -0.01331 0.00001 0.00092 -0.00016 0.00077 -0.01254 D10 3.13415 -0.00002 0.00082 -0.00099 -0.00017 3.13399 D11 -1.00318 -0.00002 -0.00032 -0.00001 -0.00034 -1.00351 D12 1.01945 0.00002 0.00019 0.00031 0.00050 1.01995 D13 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D14 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 D15 -1.11895 0.00004 0.00050 0.00032 0.00082 -1.11814 D16 1.00321 0.00002 0.00030 0.00000 0.00029 1.00351 D17 1.11899 -0.00004 -0.00053 -0.00032 -0.00085 1.11813 D18 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 D19 -1.01941 -0.00002 -0.00022 -0.00032 -0.00054 -1.01995 D20 -1.06376 0.00002 0.00444 0.00143 0.00587 -1.05788 D21 2.06395 0.00001 0.00531 0.00050 0.00581 2.06976 D22 3.08244 0.00003 0.00450 0.00149 0.00599 3.08843 D23 -0.07303 0.00002 0.00537 0.00056 0.00592 -0.06711 D24 1.04221 0.00001 0.00439 0.00130 0.00569 1.04790 D25 -2.11326 0.00000 0.00526 0.00036 0.00563 -2.10764 D26 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D27 -3.13417 0.00002 -0.00083 0.00103 0.00019 -3.13398 D28 3.14062 -0.00002 -0.00005 -0.00080 -0.00085 3.13977 D29 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008262 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-7.920695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881198 0.445489 0.148535 2 1 0 1.896392 1.536726 0.114671 3 6 0 0.559508 -0.178438 0.504195 4 1 0 0.668397 -1.269410 0.562984 5 1 0 0.243993 0.161035 1.501475 6 6 0 -0.559533 0.178445 -0.504242 7 1 0 -0.668423 1.269416 -0.563030 8 1 0 -0.244018 -0.161028 -1.501522 9 6 0 2.998317 -0.225347 -0.134837 10 1 0 3.031709 -1.313177 -0.115927 11 1 0 3.923596 0.283475 -0.392117 12 6 0 -1.881223 -0.445486 -0.148585 13 1 0 -1.896414 -1.536723 -0.114715 14 6 0 -2.998342 0.225349 0.134787 15 1 0 -3.031735 1.313179 0.115880 16 1 0 -3.923619 -0.283474 0.392074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 C 1.504209 2.209248 0.000000 4 H 2.140919 3.095700 1.097967 0.000000 5 H 2.142849 2.558549 1.099709 1.762684 0.000000 6 C 2.540591 2.873944 1.548084 2.177858 2.160754 7 H 2.772319 2.666273 2.177858 3.082309 2.514596 8 H 2.758097 3.174241 2.160753 2.514596 3.059390 9 C 1.333519 2.093178 2.521577 2.646799 3.226934 10 H 2.118142 3.076373 2.789975 2.459284 3.544101 11 H 2.118948 2.436602 3.511955 3.730950 4.140067 12 C 3.877877 4.274207 2.540591 2.772318 2.758099 13 H 4.274204 4.887135 2.873941 2.666269 3.174239 14 C 4.884523 5.067400 3.599695 3.982792 3.519192 15 H 4.989075 4.933195 3.908036 4.534385 3.738677 16 H 5.855476 6.104311 4.485759 4.699775 4.335591 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 3.599695 3.982794 3.519190 0.000000 10 H 3.908036 4.534387 3.738677 1.088507 0.000000 11 H 4.485761 4.699780 4.335593 1.086846 1.849606 12 C 1.504209 2.140919 2.142847 4.884522 4.989074 13 H 2.209249 3.095700 2.558550 5.067396 4.933191 14 C 2.521576 2.646800 3.226933 6.019613 6.228277 15 H 2.789974 2.459284 3.544100 6.228278 6.611871 16 H 3.511954 3.730950 4.140068 6.942205 7.049464 11 12 13 14 15 11 H 0.000000 12 C 5.855477 0.000000 13 H 6.104309 1.091868 0.000000 14 C 6.942207 1.333519 2.093178 0.000000 15 H 7.049467 2.118141 3.076373 1.088507 0.000000 16 H 7.906653 2.118948 2.436601 1.086846 1.849606 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 -1.879457 -0.441045 0.180569 2 1 0 -1.890329 -1.531932 0.225541 3 6 0 -0.560299 0.212146 0.490101 4 1 0 -0.673512 1.304076 0.470025 5 1 0 -0.243597 -0.053226 1.509237 6 6 0 0.560300 -0.212148 -0.490100 7 1 0 0.673513 -1.304078 -0.470023 8 1 0 0.243597 0.053223 -1.509236 9 6 0 -2.999176 0.203169 -0.150326 10 1 0 -3.036874 1.289387 -0.209962 11 1 0 -3.922396 -0.326549 -0.370096 12 6 0 1.879457 0.441045 -0.180570 13 1 0 1.890326 1.531932 -0.225537 14 6 0 2.999177 -0.203167 0.150324 15 1 0 3.036876 -1.289385 0.209963 16 1 0 3.922394 0.326553 0.370100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773196 1.3347683 1.3143443 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 211.4859340103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\BN711HEXANTI2631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003358 0.000035 -0.000082 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710351 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000022119 -0.000006639 -0.000027493 2 1 -0.000008665 0.000001471 0.000017230 3 6 -0.000015323 -0.000016011 0.000035930 4 1 0.000000760 0.000003694 -0.000008943 5 1 -0.000008551 -0.000003808 -0.000002110 6 6 0.000015248 0.000015870 -0.000036305 7 1 -0.000000812 -0.000003785 0.000008962 8 1 0.000008708 0.000003868 0.000002034 9 6 -0.000014866 0.000013654 -0.000005644 10 1 0.000002429 -0.000005748 0.000005247 11 1 0.000009598 -0.000007590 0.000010095 12 6 -0.000022027 0.000006768 0.000028187 13 1 0.000008672 -0.000001452 -0.000017502 14 6 0.000014916 -0.000013627 0.000006107 15 1 -0.000002504 0.000005736 -0.000005439 16 1 -0.000009703 0.000007598 -0.000010354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036305 RMS 0.000013589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015594 RMS 0.000006617 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.92D-07 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6600D-01 6.1092D-02 Trust test= 1.96D+00 RLast= 2.04D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09214 0.09337 Eigenvalues --- 0.12842 0.12935 0.14591 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21609 0.21944 Eigenvalues --- 0.22000 0.22055 0.27258 0.30154 0.31462 Eigenvalues --- 0.35067 0.35331 0.35424 0.35424 0.36367 Eigenvalues --- 0.36422 0.36648 0.36709 0.36807 0.37869 Eigenvalues --- 0.62902 0.68095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.12074293D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90135 0.20118 -0.13744 0.03067 0.00425 Iteration 1 RMS(Cart)= 0.00009034 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R2 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R5 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R6 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R9 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R10 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R11 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A2 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A3 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A4 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A5 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A10 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A11 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A12 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A13 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A14 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A15 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A16 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A17 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A18 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A19 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -3.08843 0.00000 0.00022 -0.00003 0.00019 -3.08824 D2 -1.04790 0.00001 0.00034 -0.00002 0.00032 -1.04757 D3 1.05789 0.00000 0.00029 0.00001 0.00029 1.05819 D4 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D5 2.10764 0.00000 0.00018 -0.00006 0.00012 2.10776 D6 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D7 -3.13978 -0.00001 -0.00016 -0.00010 -0.00025 -3.14003 D8 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D9 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D10 3.13399 0.00001 0.00017 0.00004 0.00021 3.13420 D11 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D12 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11814 0.00000 0.00011 -0.00003 0.00009 -1.11805 D16 1.00351 0.00001 0.00007 0.00005 0.00012 1.00362 D17 1.11813 0.00000 -0.00011 0.00002 -0.00009 1.11805 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01995 0.00000 -0.00004 0.00007 0.00003 -1.01992 D20 -1.05788 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D21 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D22 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D23 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D24 1.04790 -0.00001 -0.00035 0.00001 -0.00033 1.04757 D25 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D26 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D27 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D28 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D29 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.680322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.098 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,7) 1.098 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7286 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.9809 -DE/DX = 0.0 ! ! A3 A(3,1,9) 125.2858 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7347 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7838 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6749 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.656 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.6109 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.1906 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.6109 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.1906 -DE/DX = 0.0 ! ! A12 A(3,6,12) 112.675 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.656 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.7348 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.7837 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.6515 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.869 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4789 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -176.9538 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -60.0401 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 60.6127 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 3.8451 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 120.7588 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -118.5884 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.896 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.387 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -0.7187 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 179.5643 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -57.497 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.4386 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 179.9998 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 179.9999 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -64.0645 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) 57.4967 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 64.0643 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 179.9999 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -58.4389 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -60.6122 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 118.5884 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 176.9542 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -3.8452 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 60.0405 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -120.7588 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 0.7187 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -179.5637 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8956 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881198 0.445489 0.148535 2 1 0 1.896392 1.536726 0.114671 3 6 0 0.559508 -0.178438 0.504195 4 1 0 0.668397 -1.269410 0.562984 5 1 0 0.243993 0.161035 1.501475 6 6 0 -0.559533 0.178445 -0.504242 7 1 0 -0.668423 1.269416 -0.563030 8 1 0 -0.244018 -0.161028 -1.501522 9 6 0 2.998317 -0.225347 -0.134837 10 1 0 3.031709 -1.313177 -0.115927 11 1 0 3.923596 0.283475 -0.392117 12 6 0 -1.881223 -0.445486 -0.148585 13 1 0 -1.896414 -1.536723 -0.114715 14 6 0 -2.998342 0.225349 0.134787 15 1 0 -3.031735 1.313179 0.115880 16 1 0 -3.923619 -0.283474 0.392074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091868 0.000000 3 C 1.504209 2.209248 0.000000 4 H 2.140919 3.095700 1.097967 0.000000 5 H 2.142849 2.558549 1.099709 1.762684 0.000000 6 C 2.540591 2.873944 1.548084 2.177858 2.160754 7 H 2.772319 2.666273 2.177858 3.082309 2.514596 8 H 2.758097 3.174241 2.160753 2.514596 3.059390 9 C 1.333519 2.093178 2.521577 2.646799 3.226934 10 H 2.118142 3.076373 2.789975 2.459284 3.544101 11 H 2.118948 2.436602 3.511955 3.730950 4.140067 12 C 3.877877 4.274207 2.540591 2.772318 2.758099 13 H 4.274204 4.887135 2.873941 2.666269 3.174239 14 C 4.884523 5.067400 3.599695 3.982792 3.519192 15 H 4.989075 4.933195 3.908036 4.534385 3.738677 16 H 5.855476 6.104311 4.485759 4.699775 4.335591 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 3.599695 3.982794 3.519190 0.000000 10 H 3.908036 4.534387 3.738677 1.088507 0.000000 11 H 4.485761 4.699780 4.335593 1.086846 1.849606 12 C 1.504209 2.140919 2.142847 4.884522 4.989074 13 H 2.209249 3.095700 2.558550 5.067396 4.933191 14 C 2.521576 2.646800 3.226933 6.019613 6.228277 15 H 2.789974 2.459284 3.544100 6.228278 6.611871 16 H 3.511954 3.730950 4.140068 6.942205 7.049464 11 12 13 14 15 11 H 0.000000 12 C 5.855477 0.000000 13 H 6.104309 1.091868 0.000000 14 C 6.942207 1.333519 2.093178 0.000000 15 H 7.049467 2.118141 3.076373 1.088507 0.000000 16 H 7.906653 2.118948 2.436601 1.086846 1.849606 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 -1.879457 -0.441045 0.180569 2 1 0 -1.890329 -1.531932 0.225541 3 6 0 -0.560299 0.212146 0.490101 4 1 0 -0.673512 1.304076 0.470025 5 1 0 -0.243597 -0.053226 1.509237 6 6 0 0.560300 -0.212148 -0.490100 7 1 0 0.673513 -1.304078 -0.470023 8 1 0 0.243597 0.053223 -1.509236 9 6 0 -2.999176 0.203169 -0.150326 10 1 0 -3.036874 1.289387 -0.209962 11 1 0 -3.922396 -0.326549 -0.370096 12 6 0 1.879457 0.441045 -0.180570 13 1 0 1.890326 1.531932 -0.225537 14 6 0 2.999177 -0.203167 0.150324 15 1 0 3.036876 -1.289385 0.209963 16 1 0 3.922394 0.326553 0.370100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773196 1.3347683 1.3143443 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770391 0.367101 0.388361 -0.037947 -0.032391 -0.041030 2 H 0.367101 0.610143 -0.056899 0.005400 -0.001951 -0.002107 3 C 0.388361 -0.056899 5.054533 0.367802 0.363104 0.351928 4 H -0.037947 0.005400 0.367802 0.597702 -0.035495 -0.038447 5 H -0.032391 -0.001951 0.363104 -0.035495 0.596271 -0.044004 6 C -0.041030 -0.002107 0.351928 -0.038447 -0.044004 5.054533 7 H -0.002065 0.004042 -0.038447 0.005350 -0.004591 0.367802 8 H 0.000502 -0.000168 -0.044004 -0.004591 0.006301 0.363104 9 C 0.684987 -0.047489 -0.032343 -0.006775 0.000816 -0.001595 10 H -0.035268 0.006120 -0.012413 0.007093 0.000154 0.000191 11 H -0.024702 -0.008201 0.004904 0.000054 -0.000207 -0.000103 12 C 0.003959 0.000030 -0.041030 -0.002065 0.000502 0.388361 13 H 0.000030 0.000006 -0.002107 0.004042 -0.000168 -0.056899 14 C -0.000045 0.000000 -0.001595 0.000082 0.001651 -0.032343 15 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.012413 16 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 0.004904 7 8 9 10 11 12 1 C -0.002065 0.000502 0.684987 -0.035268 -0.024702 0.003959 2 H 0.004042 -0.000168 -0.047489 0.006120 -0.008201 0.000030 3 C -0.038447 -0.044004 -0.032343 -0.012413 0.004904 -0.041030 4 H 0.005350 -0.004591 -0.006775 0.007093 0.000054 -0.002065 5 H -0.004591 0.006301 0.000816 0.000154 -0.000207 0.000502 6 C 0.367802 0.363104 -0.001595 0.000191 -0.000103 0.388361 7 H 0.597702 -0.035495 0.000082 0.000020 0.000005 -0.037947 8 H -0.035495 0.596271 0.001651 0.000066 -0.000051 -0.032391 9 C 0.000082 0.001651 5.007051 0.368717 0.365379 -0.000045 10 H 0.000020 0.000066 0.368717 0.574892 -0.043773 -0.000008 11 H 0.000005 -0.000051 0.365379 -0.043773 0.568439 0.000002 12 C -0.037947 -0.032391 -0.000045 -0.000008 0.000002 4.770391 13 H 0.005400 -0.001951 0.000000 0.000000 0.000000 0.367101 14 C -0.006775 0.000816 -0.000001 0.000000 0.000000 0.684987 15 H 0.007093 0.000154 0.000000 0.000000 0.000000 -0.035268 16 H 0.000054 -0.000207 0.000000 0.000000 0.000000 -0.024702 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C -0.002107 -0.001595 0.000191 -0.000103 4 H 0.004042 0.000082 0.000020 0.000005 5 H -0.000168 0.001651 0.000066 -0.000051 6 C -0.056899 -0.032343 -0.012413 0.004904 7 H 0.005400 -0.006775 0.007093 0.000054 8 H -0.001951 0.000816 0.000154 -0.000207 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610144 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007051 0.368717 0.365379 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365379 -0.043773 0.568439 Mulliken charges: 1 1 C -0.041879 2 H 0.123972 3 C -0.301883 4 H 0.137768 5 H 0.149994 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.340435 10 H 0.134209 11 H 0.138254 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082093 3 C -0.014121 6 C -0.014121 9 C -0.067972 12 C 0.082093 14 C -0.067972 Electronic spatial extent (au): = 926.2724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1433 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1433 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5353 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= 8.2919 XXXZ= 27.3126 YYYX= -1.1986 YYYZ= -0.9523 ZZZX= -0.3391 ZZZY= -0.9001 XXYY= -187.1081 XXZZ= -215.9069 YYZZ= -33.4082 XXYZ= -0.2015 YYXZ= 0.4447 ZZXY= 0.0973 N-N= 2.114859340103D+02 E-N=-9.649384468346D+02 KE= 2.322230949270D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP84|FOpt|RB3LYP|6-31G(d)|C6H10|BN711|21-O ct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,1.8811983382,0.4454893537,0.1485353024|H,1.8963920855,1.536726 453,0.1146708381|C,0.5595080564,-0.1784384281,0.5041945454|H,0.6683970 39,-1.2694095581,0.5629838952|H,0.2439932709,0.1610352922,1.501474765| C,-0.559533446,0.1784446815,-0.5042415695|H,-0.6684232914,1.2694158551 ,-0.5630304724|H,-0.2440179963,-0.1610282965,-1.5015217327|C,2.9983166 134,-0.2253465544,-0.1348365552|H,3.0317087495,-1.313177404,-0.1159274 701|H,3.923595659,0.2834751095,-0.392117344|C,-1.8812231851,-0.4454856 319,-0.148585183|H,-1.8964141822,-1.5367226287,-0.1147152182|C,-2.9983 423735,0.2253486233,0.1347867198|H,-3.0317354095,1.3131794853,0.115879 7234|H,-3.9236189279,-0.2834743521,0.3920737559||Version=EM64W-G09RevD .01|State=1-A|HF=-234.6117104|RMSD=8.047e-009|RMSF=1.359e-005|Dipole=0 .0000017,0.0000002,0.0000036|Quadrupole=-0.1052856,1.8404053,-1.735119 7,0.0625817,-0.8556416,0.0725247|PG=C01 [X(C6H10)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:02:11 2013.