Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103760/Gau-16735.inp" -scrdir="/home/scan-user-1/run/103760/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16736. 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: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8471341.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Azulene Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37705 1.03279 0. C -0.01632 1.03279 0. C 0.87241 2.13487 0. C -2.28185 2.12171 0.00081 C 0.56507 3.45615 0.00027 C -2.02102 3.45635 0.00169 C -0.76884 4.10716 0.00136 H -1.86773 0.03717 -0.00058 H 0.4817 0.04265 -0.00034 H 1.94967 1.86949 -0.00041 H -3.35019 1.82599 0.00091 H -2.89396 4.14152 0.00257 C 1.53656 4.54271 -0.00007 H 2.6134 4.38948 -0.00106 C 0.8566 5.74438 0.00092 H 1.29344 6.74218 0.00098 C -0.56431 5.48389 0.00181 H -1.33336 6.25314 0.00275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3607 estimate D2E/DX2 ! ! R2 R(1,4) 1.4158 estimate D2E/DX2 ! ! R3 R(1,8) 1.11 estimate D2E/DX2 ! ! R4 R(2,3) 1.4158 estimate D2E/DX2 ! ! R5 R(2,9) 1.1083 estimate D2E/DX2 ! ! R6 R(3,5) 1.3565 estimate D2E/DX2 ! ! R7 R(3,10) 1.1095 estimate D2E/DX2 ! ! R8 R(4,6) 1.3599 estimate D2E/DX2 ! ! R9 R(4,11) 1.1085 estimate D2E/DX2 ! ! R10 R(5,7) 1.4843 estimate D2E/DX2 ! ! R11 R(5,13) 1.4575 estimate D2E/DX2 ! ! R12 R(6,7) 1.4112 estimate D2E/DX2 ! ! R13 R(6,12) 1.1097 estimate D2E/DX2 ! ! R14 R(7,17) 1.3918 estimate D2E/DX2 ! ! R15 R(13,14) 1.0877 estimate D2E/DX2 ! ! R16 R(13,15) 1.3807 estimate D2E/DX2 ! ! R17 R(15,16) 1.0892 estimate D2E/DX2 ! ! R18 R(15,17) 1.4446 estimate D2E/DX2 ! ! R19 R(17,18) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,4) 129.7237 estimate D2E/DX2 ! ! A2 A(2,1,8) 116.2359 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0405 estimate D2E/DX2 ! ! A4 A(1,2,3) 128.8828 estimate D2E/DX2 ! ! A5 A(1,2,9) 116.7012 estimate D2E/DX2 ! ! A6 A(3,2,9) 114.416 estimate D2E/DX2 ! ! A7 A(2,3,5) 128.0227 estimate D2E/DX2 ! ! A8 A(2,3,10) 115.0433 estimate D2E/DX2 ! ! A9 A(5,3,10) 116.934 estimate D2E/DX2 ! ! A10 A(1,4,6) 129.2184 estimate D2E/DX2 ! ! A11 A(1,4,11) 114.2518 estimate D2E/DX2 ! ! A12 A(6,4,11) 116.5297 estimate D2E/DX2 ! ! A13 A(3,5,7) 129.1091 estimate D2E/DX2 ! ! A14 A(3,5,13) 125.1058 estimate D2E/DX2 ! ! A15 A(7,5,13) 105.7851 estimate D2E/DX2 ! ! A16 A(4,6,7) 128.5204 estimate D2E/DX2 ! ! A17 A(4,6,12) 117.0702 estimate D2E/DX2 ! ! A18 A(7,6,12) 114.4094 estimate D2E/DX2 ! ! A19 A(5,7,6) 126.5229 estimate D2E/DX2 ! ! A20 A(5,7,17) 107.5648 estimate D2E/DX2 ! ! A21 A(6,7,17) 125.9123 estimate D2E/DX2 ! ! A22 A(5,13,14) 123.7007 estimate D2E/DX2 ! ! A23 A(5,13,15) 108.6969 estimate D2E/DX2 ! ! A24 A(14,13,15) 127.6024 estimate D2E/DX2 ! ! A25 A(13,15,16) 126.8525 estimate D2E/DX2 ! ! A26 A(13,15,17) 109.115 estimate D2E/DX2 ! ! A27 A(16,15,17) 124.0325 estimate D2E/DX2 ! ! A28 A(7,17,15) 108.8383 estimate D2E/DX2 ! ! A29 A(7,17,18) 126.5577 estimate D2E/DX2 ! ! A30 A(15,17,18) 124.604 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0424 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 179.9772 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9667 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0138 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 0.0054 estimate D2E/DX2 ! ! D6 D(2,1,4,11) -179.9819 estimate D2E/DX2 ! ! D7 D(8,1,4,6) 179.9965 estimate D2E/DX2 ! ! D8 D(8,1,4,11) 0.0092 estimate D2E/DX2 ! ! D9 D(1,2,3,5) 0.0145 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9765 estimate D2E/DX2 ! ! D11 D(9,2,3,5) 179.9953 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0044 estimate D2E/DX2 ! ! D13 D(2,3,5,7) 0.036 estimate D2E/DX2 ! ! D14 D(2,3,5,13) -179.9847 estimate D2E/DX2 ! ! D15 D(10,3,5,7) -179.9732 estimate D2E/DX2 ! ! D16 D(10,3,5,13) 0.0061 estimate D2E/DX2 ! ! D17 D(1,4,6,7) 0.0355 estimate D2E/DX2 ! ! D18 D(1,4,6,12) -179.9796 estimate D2E/DX2 ! ! D19 D(11,4,6,7) -179.9775 estimate D2E/DX2 ! ! D20 D(11,4,6,12) 0.0074 estimate D2E/DX2 ! ! D21 D(3,5,7,6) -0.0338 estimate D2E/DX2 ! ! D22 D(3,5,7,17) 179.9743 estimate D2E/DX2 ! ! D23 D(13,5,7,6) 179.9838 estimate D2E/DX2 ! ! D24 D(13,5,7,17) -0.0082 estimate D2E/DX2 ! ! D25 D(3,5,13,14) 0.0309 estimate D2E/DX2 ! ! D26 D(3,5,13,15) -179.9755 estimate D2E/DX2 ! ! D27 D(7,5,13,14) -179.9858 estimate D2E/DX2 ! ! D28 D(7,5,13,15) 0.0078 estimate D2E/DX2 ! ! D29 D(4,6,7,5) -0.0162 estimate D2E/DX2 ! ! D30 D(4,6,7,17) 179.9742 estimate D2E/DX2 ! ! D31 D(12,6,7,5) 179.9985 estimate D2E/DX2 ! ! D32 D(12,6,7,17) -0.011 estimate D2E/DX2 ! ! D33 D(5,7,17,15) 0.0056 estimate D2E/DX2 ! ! D34 D(5,7,17,18) -179.9909 estimate D2E/DX2 ! ! D35 D(6,7,17,15) -179.9864 estimate D2E/DX2 ! ! D36 D(6,7,17,18) 0.0171 estimate D2E/DX2 ! ! D37 D(5,13,15,16) 179.9991 estimate D2E/DX2 ! ! D38 D(5,13,15,17) -0.0046 estimate D2E/DX2 ! ! D39 D(14,13,15,16) -0.0075 estimate D2E/DX2 ! ! D40 D(14,13,15,17) 179.9887 estimate D2E/DX2 ! ! D41 D(13,15,17,7) -0.0007 estimate D2E/DX2 ! ! D42 D(13,15,17,18) 179.9959 estimate D2E/DX2 ! ! D43 D(16,15,17,7) 179.9957 estimate D2E/DX2 ! ! D44 D(16,15,17,18) -0.0077 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377049 1.032787 0.000000 2 6 0 -0.016319 1.032787 0.000000 3 6 0 0.872406 2.134874 0.000000 4 6 0 -2.281848 2.121707 0.000805 5 6 0 0.565070 3.456147 0.000270 6 6 0 -2.021019 3.456354 0.001693 7 6 0 -0.768836 4.107158 0.001360 8 1 0 -1.867727 0.037172 -0.000579 9 1 0 0.481697 0.042646 -0.000338 10 1 0 1.949666 1.869486 -0.000413 11 1 0 -3.350193 1.825994 0.000906 12 1 0 -2.893957 4.141517 0.002574 13 6 0 1.536563 4.542715 -0.000068 14 1 0 2.613399 4.389479 -0.001063 15 6 0 0.856597 5.744384 0.000920 16 1 0 1.293438 6.742180 0.000976 17 6 0 -0.564314 5.483894 0.001813 18 1 0 -1.333362 6.253145 0.002745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360730 0.000000 3 C 2.504924 1.415778 0.000000 4 C 1.415771 2.513637 3.154282 0.000000 5 C 3.105560 2.492125 1.356546 3.144149 0.000000 6 C 2.507664 3.145235 3.180915 1.359895 2.586089 7 C 3.133956 3.165129 2.565849 2.496241 1.484292 8 H 1.109961 2.102133 3.450896 2.125273 4.196176 9 H 2.106019 1.108332 2.128396 3.458277 3.414519 10 H 3.430320 2.136624 1.109468 4.239024 2.105849 11 H 2.126611 3.426937 4.233881 1.108516 4.241071 12 H 3.459078 4.236155 4.267565 2.110524 3.526274 13 C 4.561659 3.838103 2.497760 4.521232 1.457542 14 H 5.214505 4.264129 2.848561 5.395020 2.250947 15 C 5.214242 4.791777 3.609545 4.793081 2.306733 16 H 6.303068 5.857699 4.626504 5.842212 3.365789 17 C 4.524698 4.484714 3.644188 3.775477 2.321049 18 H 5.220542 5.383934 4.671785 4.238916 3.380421 6 7 8 9 10 6 C 0.000000 7 C 1.411208 0.000000 8 H 3.422617 4.215727 0.000000 9 H 4.232847 4.252540 2.349430 0.000000 10 H 4.276037 3.520999 4.234367 2.343561 0.000000 11 H 2.103516 3.444868 2.323272 4.226549 5.300038 12 H 1.109716 2.125399 4.230698 5.309971 5.350030 13 C 3.719754 2.346183 5.647044 4.622052 2.704960 14 H 4.727426 3.393998 6.246845 4.841396 2.605937 15 C 3.676378 2.307063 6.324098 5.714050 4.026119 16 H 4.667149 3.346090 7.412833 6.748532 4.916684 17 C 2.496579 1.391845 5.600506 5.540877 4.402732 18 H 2.880089 2.218998 6.238900 6.470297 5.476746 11 12 13 14 15 11 H 0.000000 12 H 2.360043 0.000000 13 C 5.591150 4.448649 0.000000 14 H 6.491216 5.512936 1.087685 0.000000 15 C 5.748988 4.078706 1.380711 2.218586 0.000000 16 H 6.762558 4.929273 2.212862 2.697685 1.089232 17 C 4.597973 2.688720 2.302066 3.360895 1.444591 18 H 4.864903 2.625725 3.340965 4.364652 2.248280 16 17 18 16 H 0.000000 17 C 2.243775 0.000000 18 H 2.671935 1.087742 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492270 -0.037614 0.000299 2 6 0 1.900978 -1.263159 -0.000313 3 6 0 0.522194 -1.584690 -0.000302 4 6 0 1.904703 1.250475 0.000307 5 6 0 -0.534264 -0.733741 0.000059 6 6 0 0.589309 1.595517 -0.000201 7 6 0 -0.540963 0.750536 -0.000188 8 1 0 3.602193 -0.028319 0.000728 9 1 0 2.576343 -2.141954 -0.000568 10 1 0 0.293104 -2.670249 -0.000472 11 1 0 2.635277 2.084183 0.000576 12 1 0 0.351542 2.679462 -0.000434 13 6 0 -1.935037 -1.136561 0.000365 14 1 0 -2.264953 -2.173004 0.000819 15 6 0 -2.721850 -0.001974 0.000131 16 1 0 -3.810342 0.038167 0.000250 17 6 0 -1.869796 1.164580 -0.000220 18 1 0 -2.228442 2.191496 -0.000520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8611931 1.2528776 0.8713328 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.5602669797 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.21D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -385.845243904 A.U. after 18 cycles NFock= 18 Conv=0.48D-09 -V/T= 2.0101 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20962 -10.20681 -10.20637 -10.19824 -10.19670 Alpha occ. eigenvalues -- -10.19573 -10.19163 -10.18608 -10.17428 -10.17305 Alpha occ. eigenvalues -- -0.86810 -0.82005 -0.78520 -0.73466 -0.69741 Alpha occ. eigenvalues -- -0.64308 -0.61251 -0.54632 -0.54021 -0.50987 Alpha occ. eigenvalues -- -0.49010 -0.44872 -0.44698 -0.40202 -0.38916 Alpha occ. eigenvalues -- -0.38423 -0.37435 -0.36356 -0.35173 -0.32723 Alpha occ. eigenvalues -- -0.32675 -0.29903 -0.23197 -0.18948 Alpha virt. eigenvalues -- -0.06688 -0.03446 0.07345 0.08367 0.10878 Alpha virt. eigenvalues -- 0.12861 0.13060 0.14988 0.15532 0.16464 Alpha virt. eigenvalues -- 0.17306 0.19541 0.19882 0.22185 0.27004 Alpha virt. eigenvalues -- 0.27465 0.30865 0.33743 0.36363 0.38680 Alpha virt. eigenvalues -- 0.42210 0.44469 0.45325 0.50207 0.51408 Alpha virt. eigenvalues -- 0.54167 0.55855 0.55927 0.56789 0.58100 Alpha virt. eigenvalues -- 0.60019 0.60303 0.61030 0.61785 0.62058 Alpha virt. eigenvalues -- 0.63021 0.64140 0.64636 0.66803 0.67549 Alpha virt. eigenvalues -- 0.69305 0.70000 0.74435 0.79754 0.80014 Alpha virt. eigenvalues -- 0.80914 0.81681 0.82530 0.83594 0.83856 Alpha virt. eigenvalues -- 0.84688 0.85632 0.89607 0.91841 0.96448 Alpha virt. eigenvalues -- 1.00792 1.01330 1.02639 1.03768 1.06210 Alpha virt. eigenvalues -- 1.07144 1.16196 1.16864 1.18197 1.26288 Alpha virt. eigenvalues -- 1.28503 1.29038 1.31484 1.33752 1.34609 Alpha virt. eigenvalues -- 1.35765 1.38915 1.39456 1.40144 1.42021 Alpha virt. eigenvalues -- 1.43294 1.46232 1.46805 1.58183 1.64646 Alpha virt. eigenvalues -- 1.66584 1.73177 1.76667 1.78791 1.81770 Alpha virt. eigenvalues -- 1.82111 1.84809 1.86820 1.88657 1.91031 Alpha virt. eigenvalues -- 1.93011 1.96647 1.97193 1.97963 1.99048 Alpha virt. eigenvalues -- 2.02714 2.04123 2.05821 2.11243 2.12111 Alpha virt. eigenvalues -- 2.15214 2.19919 2.24786 2.29826 2.33498 Alpha virt. eigenvalues -- 2.33972 2.35699 2.37694 2.38180 2.41425 Alpha virt. eigenvalues -- 2.42928 2.43090 2.44563 2.45590 2.46989 Alpha virt. eigenvalues -- 2.48118 2.48263 2.51355 2.54403 2.54443 Alpha virt. eigenvalues -- 2.58861 2.62489 2.63183 2.64197 2.66085 Alpha virt. eigenvalues -- 2.69038 2.70693 2.73857 2.76382 2.82508 Alpha virt. eigenvalues -- 2.84582 2.94793 3.00344 3.08259 3.11030 Alpha virt. eigenvalues -- 3.17878 3.20163 3.20613 3.22807 3.25384 Alpha virt. eigenvalues -- 3.31503 3.34587 3.51072 3.62387 3.73295 Alpha virt. eigenvalues -- 3.74439 4.07113 4.13309 4.16818 4.17815 Alpha virt. eigenvalues -- 4.21578 4.31503 4.39398 4.67101 4.75999 Alpha virt. eigenvalues -- 4.80354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824594 0.554481 -0.034141 0.491513 -0.016364 -0.035504 2 C 0.554481 4.878558 0.439280 -0.041489 -0.003898 -0.008744 3 C -0.034141 0.439280 5.090704 -0.005688 0.461225 -0.030706 4 C 0.491513 -0.041489 -0.005688 4.885447 -0.009992 0.505342 5 C -0.016364 -0.003898 0.461225 -0.009992 4.834194 -0.046003 6 C -0.035504 -0.008744 -0.030706 0.505342 -0.046003 5.022729 7 C -0.013447 -0.007941 -0.055755 -0.006354 0.385700 0.433638 8 H 0.362745 -0.040557 0.005967 -0.041064 -0.000038 0.006241 9 H -0.040394 0.362034 -0.038861 0.005931 0.005552 -0.000054 10 H 0.006194 -0.046238 0.361201 -0.000061 -0.039055 -0.000257 11 H -0.041917 0.006406 -0.000066 0.361801 0.000021 -0.036640 12 H 0.006002 -0.000079 -0.000302 -0.046054 0.005604 0.361761 13 C 0.000033 0.006274 -0.088038 -0.000518 0.442280 0.015475 14 H 0.000003 0.000075 -0.006267 -0.000002 -0.043780 -0.000154 15 C 0.000002 -0.000237 0.007560 -0.000256 -0.033099 0.005978 16 H 0.000000 0.000003 -0.000164 0.000003 0.004636 -0.000117 17 C 0.000154 -0.000610 0.019029 0.007311 -0.038239 -0.093118 18 H 0.000006 -0.000003 -0.000214 0.000109 0.004980 -0.005671 7 8 9 10 11 12 1 C -0.013447 0.362745 -0.040394 0.006194 -0.041917 0.006002 2 C -0.007941 -0.040557 0.362034 -0.046238 0.006406 -0.000079 3 C -0.055755 0.005967 -0.038861 0.361201 -0.000066 -0.000302 4 C -0.006354 -0.041064 0.005931 -0.000061 0.361801 -0.046054 5 C 0.385700 -0.000038 0.005552 -0.039055 0.000021 0.005604 6 C 0.433638 0.006241 -0.000054 -0.000257 -0.036640 0.361761 7 C 4.828900 -0.000060 0.000000 0.005470 0.005091 -0.041013 8 H -0.000060 0.634797 -0.010817 -0.000197 -0.010095 -0.000199 9 H 0.000000 -0.010817 0.637667 -0.008645 -0.000198 0.000004 10 H 0.005470 -0.000197 -0.008645 0.632425 0.000003 0.000005 11 H 0.005091 -0.010095 -0.000198 0.000003 0.638817 -0.009866 12 H -0.041013 -0.000199 0.000004 0.000005 -0.009866 0.638011 13 C -0.040991 0.000002 -0.000185 -0.011382 0.000001 -0.000110 14 H 0.005272 0.000000 0.000001 0.004604 0.000000 0.000003 15 C -0.036389 0.000000 0.000003 0.000127 0.000003 0.000078 16 H 0.005020 0.000000 0.000000 -0.000008 0.000000 -0.000006 17 C 0.486337 0.000001 0.000001 -0.000096 -0.000207 -0.011072 18 H -0.042488 0.000000 0.000000 0.000003 -0.000003 0.004455 13 14 15 16 17 18 1 C 0.000033 0.000003 0.000002 0.000000 0.000154 0.000006 2 C 0.006274 0.000075 -0.000237 0.000003 -0.000610 -0.000003 3 C -0.088038 -0.006267 0.007560 -0.000164 0.019029 -0.000214 4 C -0.000518 -0.000002 -0.000256 0.000003 0.007311 0.000109 5 C 0.442280 -0.043780 -0.033099 0.004636 -0.038239 0.004980 6 C 0.015475 -0.000154 0.005978 -0.000117 -0.093118 -0.005671 7 C -0.040991 0.005272 -0.036389 0.005020 0.486337 -0.042488 8 H 0.000002 0.000000 0.000000 0.000000 0.000001 0.000000 9 H -0.000185 0.000001 0.000003 0.000000 0.000001 0.000000 10 H -0.011382 0.004604 0.000127 -0.000008 -0.000096 0.000003 11 H 0.000001 0.000000 0.000003 0.000000 -0.000207 -0.000003 12 H -0.000110 0.000003 0.000078 -0.000006 -0.011072 0.004455 13 C 5.041528 0.370988 0.536352 -0.039921 -0.106729 0.005628 14 H 0.370988 0.635036 -0.045095 -0.002789 0.005202 -0.000121 15 C 0.536352 -0.045095 4.864802 0.366019 0.474755 -0.044832 16 H -0.039921 -0.002789 0.366019 0.625671 -0.040971 -0.002384 17 C -0.106729 0.005202 0.474755 -0.040971 5.087056 0.369867 18 H 0.005628 -0.000121 -0.044832 -0.002384 0.369867 0.633426 Mulliken charges: 1 1 C -0.063960 2 C -0.097315 3 C -0.124762 4 C -0.105977 5 C 0.086278 6 C -0.094194 7 C 0.089007 8 H 0.093276 9 H 0.087959 10 H 0.095907 11 H 0.086849 12 H 0.092778 13 C -0.130687 14 H 0.077026 15 C -0.095770 16 H 0.085010 17 C -0.158669 18 H 0.077244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029316 2 C -0.009355 3 C -0.028856 4 C -0.019128 5 C 0.086278 6 C -0.001416 7 C 0.089007 13 C -0.053661 15 C -0.010760 17 C -0.081425 Electronic spatial extent (au): = 1307.1583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0489 Y= -0.1159 Z= 0.0001 Tot= 1.0553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5965 YY= -50.7943 ZZ= -62.2967 XY= -0.2466 XZ= 0.0005 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2993 YY= 4.1016 ZZ= -7.4009 XY= -0.2466 XZ= 0.0005 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3537 YYY= -1.0719 ZZZ= -0.0001 XYY= 1.9589 XXY= 0.9063 XXZ= 0.0075 XZZ= 1.0217 YZZ= -0.0963 YYZ= -0.0029 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.7573 YYYY= -513.3638 ZZZZ= -64.6740 XXXY= -1.7699 XXXZ= 0.0123 YYYX= -1.2838 YYYZ= -0.0038 ZZZX= 0.0008 ZZZY= 0.0002 XXYY= -271.5699 XXZZ= -228.4792 YYZZ= -114.8301 XXYZ= -0.0004 YYXZ= -0.0036 ZZXY= -0.1985 N-N= 4.535602669797D+02 E-N=-1.800092595616D+03 KE= 3.820017343441D+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 -0.025754441 -0.011074646 0.000003434 2 6 0.027914404 -0.014534427 -0.000021286 3 6 0.012364203 -0.021607432 -0.000013049 4 6 -0.019763134 -0.025076932 -0.000002994 5 6 0.019312959 0.036389629 -0.000002521 6 6 -0.001957274 0.029633094 0.000010884 7 6 -0.009170564 0.004427669 0.000009327 8 1 0.007016470 0.011539024 0.000014484 9 1 -0.007000655 0.010933160 0.000000281 10 1 -0.012133370 0.004456865 0.000003521 11 1 0.012325371 0.004523967 -0.000000747 12 1 0.009285545 -0.008706393 -0.000013955 13 6 -0.005766633 -0.018631421 0.000001135 14 1 -0.003142321 0.001230579 0.000012555 15 6 -0.017442271 -0.001167608 0.000003837 16 1 -0.000121085 -0.004056393 -0.000002022 17 6 0.013145933 0.005554396 0.000004380 18 1 0.000886863 -0.003833133 -0.000007264 ------------------------------------------------------------------- Cartesian Forces: Max 0.036389629 RMS 0.012082920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021786231 RMS 0.005653124 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01469 0.01668 0.01785 0.01826 0.01876 Eigenvalues --- 0.01886 0.02047 0.02073 0.02138 0.02252 Eigenvalues --- 0.02264 0.02275 0.02283 0.02413 0.02504 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22201 0.22930 0.24027 0.24743 0.31870 Eigenvalues --- 0.32604 0.32630 0.32656 0.32758 0.32777 Eigenvalues --- 0.34902 0.35075 0.35082 0.35322 0.38143 Eigenvalues --- 0.41508 0.42113 0.43493 0.44222 0.47824 Eigenvalues --- 0.51219 0.51690 0.53330 RFO step: Lambda=-7.35152154D-03 EMin= 1.46869161D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01070679 RMS(Int)= 0.00006765 Iteration 2 RMS(Cart)= 0.00009105 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57141 0.02001 0.00000 0.03783 0.03783 2.60924 R2 2.67542 0.00115 0.00000 0.00303 0.00303 2.67845 R3 2.09752 -0.01345 0.00000 -0.04035 -0.04035 2.05717 R4 2.67543 0.00153 0.00000 0.00379 0.00379 2.67922 R5 2.09444 -0.01291 0.00000 -0.03853 -0.03853 2.05591 R6 2.56350 0.01959 0.00000 0.03586 0.03586 2.59936 R7 2.09659 -0.01285 0.00000 -0.03847 -0.03847 2.05812 R8 2.56983 0.02179 0.00000 0.04054 0.04053 2.61036 R9 2.09479 -0.01309 0.00000 -0.03907 -0.03907 2.05572 R10 2.80490 0.00663 0.00000 0.01903 0.01901 2.82391 R11 2.75436 -0.02130 0.00000 -0.05613 -0.05612 2.69823 R12 2.66680 -0.00100 0.00000 -0.00270 -0.00270 2.66409 R13 2.09706 -0.01268 0.00000 -0.03800 -0.03800 2.05906 R14 2.63021 -0.00397 0.00000 -0.00797 -0.00799 2.62222 R15 2.05543 -0.00328 0.00000 -0.00917 -0.00917 2.04626 R16 2.60917 0.00265 0.00000 0.00484 0.00486 2.61402 R17 2.05835 -0.00376 0.00000 -0.01056 -0.01056 2.04779 R18 2.72988 -0.01412 0.00000 -0.03588 -0.03587 2.69401 R19 2.05553 -0.00334 0.00000 -0.00932 -0.00932 2.04621 A1 2.26411 -0.00014 0.00000 0.00140 0.00140 2.26550 A2 2.02870 -0.00118 0.00000 -0.00817 -0.00817 2.02053 A3 1.99038 0.00132 0.00000 0.00678 0.00678 1.99716 A4 2.24943 -0.00180 0.00000 -0.00610 -0.00610 2.24333 A5 2.03682 -0.00051 0.00000 -0.00534 -0.00534 2.03148 A6 1.99694 0.00230 0.00000 0.01145 0.01144 2.00838 A7 2.23442 0.00254 0.00000 0.01133 0.01133 2.24575 A8 2.00788 0.00022 0.00000 0.00326 0.00326 2.01115 A9 2.04088 -0.00276 0.00000 -0.01459 -0.01459 2.02629 A10 2.25529 -0.00147 0.00000 -0.00576 -0.00576 2.24952 A11 1.99407 0.00186 0.00000 0.00959 0.00959 2.00366 A12 2.03383 -0.00039 0.00000 -0.00383 -0.00383 2.03000 A13 2.25338 -0.00254 0.00000 -0.01144 -0.01144 2.24194 A14 2.18351 0.00085 0.00000 0.00381 0.00382 2.18732 A15 1.84630 0.00169 0.00000 0.00764 0.00762 1.85392 A16 2.24310 0.00197 0.00000 0.00753 0.00751 2.25062 A17 2.04326 -0.00216 0.00000 -0.01075 -0.01075 2.03251 A18 1.99682 0.00018 0.00000 0.00323 0.00323 2.00005 A19 2.20824 0.00144 0.00000 0.00305 0.00306 2.21130 A20 1.87736 -0.00267 0.00000 -0.00829 -0.00832 1.86904 A21 2.19758 0.00124 0.00000 0.00523 0.00526 2.20284 A22 2.15899 0.00149 0.00000 0.00861 0.00859 2.16758 A23 1.89712 -0.00139 0.00000 -0.00769 -0.00766 1.88946 A24 2.22708 -0.00010 0.00000 -0.00092 -0.00093 2.22615 A25 2.21399 -0.00358 0.00000 -0.01726 -0.01727 2.19672 A26 1.90442 0.00405 0.00000 0.01588 0.01590 1.92032 A27 2.16478 -0.00046 0.00000 0.00138 0.00137 2.16615 A28 1.89959 -0.00168 0.00000 -0.00754 -0.00755 1.89204 A29 2.20885 -0.00130 0.00000 -0.00902 -0.00902 2.19983 A30 2.17475 0.00298 0.00000 0.01656 0.01657 2.19132 D1 -0.00074 0.00001 0.00000 0.00035 0.00035 -0.00039 D2 3.14119 0.00001 0.00000 0.00015 0.00015 3.14135 D3 3.14101 0.00001 0.00000 0.00028 0.00028 3.14129 D4 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00016 D5 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D6 -3.14128 0.00000 0.00000 -0.00017 -0.00017 -3.14145 D7 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D8 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00006 D9 0.00025 0.00000 0.00000 -0.00012 -0.00012 0.00013 D10 -3.14118 -0.00001 0.00000 -0.00023 -0.00023 -3.14141 D11 3.14151 0.00000 0.00000 0.00007 0.00007 3.14158 D12 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D13 0.00063 -0.00001 0.00000 -0.00026 -0.00026 0.00037 D14 -3.14132 -0.00001 0.00000 -0.00024 -0.00024 -3.14157 D15 -3.14112 0.00000 0.00000 -0.00015 -0.00015 -3.14127 D16 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D17 0.00062 -0.00001 0.00000 -0.00029 -0.00029 0.00033 D18 -3.14124 0.00000 0.00000 -0.00013 -0.00013 -3.14137 D19 -3.14120 -0.00001 0.00000 -0.00018 -0.00018 -3.14138 D20 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D21 -0.00059 0.00000 0.00000 0.00021 0.00021 -0.00038 D22 3.14114 0.00000 0.00000 0.00021 0.00021 3.14135 D23 3.14131 0.00000 0.00000 0.00019 0.00020 3.14150 D24 -0.00014 0.00000 0.00000 0.00019 0.00020 0.00005 D25 0.00054 -0.00001 0.00000 -0.00022 -0.00022 0.00032 D26 -3.14117 -0.00001 0.00000 -0.00025 -0.00025 -3.14142 D27 -3.14135 -0.00001 0.00000 -0.00021 -0.00021 -3.14156 D28 0.00014 -0.00001 0.00000 -0.00024 -0.00024 -0.00010 D29 -0.00028 0.00001 0.00000 0.00018 0.00018 -0.00010 D30 3.14114 0.00001 0.00000 0.00018 0.00018 3.14132 D31 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D32 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D33 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D34 -3.14143 0.00000 0.00000 -0.00012 -0.00012 -3.14155 D35 -3.14136 0.00000 0.00000 -0.00008 -0.00008 -3.14144 D36 0.00030 0.00000 0.00000 -0.00012 -0.00012 0.00018 D37 3.14158 0.00000 0.00000 0.00007 0.00007 -3.14153 D38 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00012 D39 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D40 3.14140 0.00000 0.00000 0.00017 0.00017 3.14156 D41 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D42 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14149 D43 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D44 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.021786 0.000015 NO RMS Force 0.005653 0.000010 NO Maximum Displacement 0.038321 0.000060 NO RMS Displacement 0.010704 0.000040 NO Predicted change in Energy=-3.747564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385440 1.023722 0.000118 2 6 0 -0.004690 1.022288 -0.000203 3 6 0 0.879697 2.130427 -0.000212 4 6 0 -2.291656 2.113552 0.000942 5 6 0 0.576467 3.472111 0.000236 6 6 0 -2.019389 3.467799 0.001611 7 6 0 -0.769849 4.120580 0.001287 8 1 0 -1.859701 0.043851 -0.000239 9 1 0 0.477950 0.047262 -0.000626 10 1 0 1.939320 1.878720 -0.000680 11 1 0 -3.342710 1.833046 0.001169 12 1 0 -2.880089 4.135957 0.002411 13 6 0 1.530773 4.534200 0.000160 14 1 0 2.603722 4.388234 -0.000547 15 6 0 0.843280 5.734542 0.000944 16 1 0 1.289825 6.721901 0.001038 17 6 0 -0.561629 5.492487 0.001701 18 1 0 -1.331672 6.253743 0.002491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380750 0.000000 3 C 2.521040 1.417784 0.000000 4 C 1.417377 2.533983 3.171398 0.000000 5 C 3.137465 2.517812 1.375524 3.173611 0.000000 6 C 2.524956 3.168523 3.192690 1.381345 2.595860 7 C 3.157448 3.191376 2.584901 2.518741 1.494349 8 H 1.088610 2.097237 3.443559 2.114296 4.205696 9 H 2.103734 1.087942 2.121550 3.455470 3.426266 10 H 3.432936 2.124300 1.089109 4.237488 2.096728 11 H 2.117997 3.435070 4.232866 1.087841 4.248114 12 H 3.452533 4.238261 4.261238 2.106271 3.519726 13 C 4.563743 3.832907 2.490387 4.524434 1.427843 14 H 5.218558 4.258333 2.840766 5.398046 2.224645 15 C 5.211431 4.787942 3.604299 4.789508 2.278110 16 H 6.294941 5.844772 4.609755 5.836427 3.327164 17 C 4.544065 4.504760 3.657988 3.796076 2.318875 18 H 5.230297 5.397129 4.678877 4.250029 3.373199 6 7 8 9 10 6 C 0.000000 7 C 1.409778 0.000000 8 H 3.427670 4.219893 0.000000 9 H 4.235183 4.260155 2.337653 0.000000 10 H 4.265742 3.516467 4.218922 2.343040 0.000000 11 H 2.103234 3.442735 2.323906 4.217401 5.282228 12 H 1.089606 2.110297 4.217408 5.290922 5.321826 13 C 3.706868 2.337508 5.626593 4.608801 2.686725 14 H 4.713848 3.384172 6.228627 4.833522 2.595976 15 C 3.651438 2.281898 6.300005 5.699001 4.008575 16 H 4.641129 3.318001 7.383486 6.723834 4.886538 17 C 2.494881 1.387618 5.601128 5.543573 4.394777 18 H 2.869572 2.205908 6.232301 6.464916 5.462621 11 12 13 14 15 11 H 0.000000 12 H 2.348918 0.000000 13 C 5.571990 4.428805 0.000000 14 H 6.472174 5.489612 1.082832 0.000000 15 C 5.722253 4.052031 1.383281 2.216236 0.000000 16 H 6.735078 4.906658 2.200930 2.678121 1.083642 17 C 4.596294 2.686156 2.301404 3.352436 1.425609 18 H 4.856628 2.623474 3.339225 4.355164 2.236065 16 17 18 16 H 0.000000 17 C 2.222463 0.000000 18 H 2.662972 1.082810 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503995 -0.025407 0.000154 2 6 0 1.909671 -1.271701 -0.000154 3 6 0 0.528436 -1.591551 -0.000125 4 6 0 1.911696 1.262281 0.000157 5 6 0 -0.551191 -0.739218 0.000075 6 6 0 0.572482 1.600834 -0.000120 7 6 0 -0.555458 0.755124 -0.000117 8 1 0 3.592592 -0.020231 0.000353 9 1 0 2.581115 -2.127727 -0.000322 10 1 0 0.298427 -2.656095 -0.000236 11 1 0 2.618157 2.089511 0.000302 12 1 0 0.340970 2.665561 -0.000275 13 6 0 -1.921042 -1.142012 0.000121 14 1 0 -2.252195 -2.172964 0.000284 15 6 0 -2.707392 -0.003979 0.000107 16 1 0 -3.790789 0.019080 0.000185 17 6 0 -1.882977 1.159077 -0.000103 18 1 0 -2.237587 2.182175 -0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8448430 1.2517179 0.8692513 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3526656072 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.51D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001657 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -385.849619313 A.U. after 16 cycles NFock= 16 Conv=0.46D-09 -V/T= 2.0099 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 -0.009613263 0.005162685 0.000009664 2 6 0.010525118 0.004588387 -0.000009836 3 6 -0.005276583 -0.011449705 -0.000002644 4 6 0.002083838 -0.010334325 -0.000002171 5 6 0.007785512 0.010940936 0.000021017 6 6 0.006533358 0.008043672 -0.000002244 7 6 -0.009120700 -0.008534442 -0.000009926 8 1 0.000616247 -0.000183270 0.000003653 9 1 -0.000755723 0.000106909 -0.000002743 10 1 0.000198551 0.000620376 -0.000001043 11 1 0.000173150 0.000836919 0.000000682 12 1 -0.000473493 -0.000730261 -0.000002836 13 6 -0.001913655 -0.012274778 -0.000018535 14 1 0.000065977 0.001137783 0.000002891 15 6 -0.009767391 0.005993977 0.000015718 16 1 0.001035327 0.000157854 -0.000000357 17 6 0.008406056 0.006463458 0.000001591 18 1 -0.000502327 -0.000546176 -0.000002883 ------------------------------------------------------------------- Cartesian Forces: Max 0.012274778 RMS 0.005034440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007161263 RMS 0.002019378 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.38D-03 DEPred=-3.75D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1913D-01 Trust test= 1.17D+00 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01469 0.01667 0.01783 0.01823 0.01870 Eigenvalues --- 0.01888 0.02047 0.02070 0.02136 0.02250 Eigenvalues --- 0.02261 0.02276 0.02280 0.02412 0.02503 Eigenvalues --- 0.15259 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.21887 0.22000 Eigenvalues --- 0.22364 0.22635 0.23842 0.24570 0.27791 Eigenvalues --- 0.32143 0.32615 0.32644 0.32720 0.32769 Eigenvalues --- 0.34637 0.34997 0.35079 0.35317 0.36965 Eigenvalues --- 0.41526 0.42373 0.43634 0.45529 0.47291 Eigenvalues --- 0.51301 0.51967 0.55949 RFO step: Lambda=-9.74375317D-04 EMin= 1.46905924D-02 Quartic linear search produced a step of 0.21885. Iteration 1 RMS(Cart)= 0.00472525 RMS(Int)= 0.00002164 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60924 0.00538 0.00828 0.00891 0.01719 2.62643 R2 2.67845 -0.00601 0.00066 -0.01734 -0.01668 2.66177 R3 2.05717 -0.00010 -0.00883 0.00350 -0.00533 2.05184 R4 2.67922 -0.00653 0.00083 -0.01869 -0.01786 2.66136 R5 2.05591 -0.00043 -0.00843 0.00211 -0.00633 2.04959 R6 2.59936 0.00567 0.00785 0.00965 0.01750 2.61687 R7 2.05812 0.00005 -0.00842 0.00389 -0.00453 2.05358 R8 2.61036 0.00486 0.00887 0.00732 0.01619 2.62655 R9 2.05572 -0.00038 -0.00855 0.00234 -0.00621 2.04951 R10 2.82391 0.00204 0.00416 0.00535 0.00951 2.83342 R11 2.69823 -0.00637 -0.01228 -0.01589 -0.02817 2.67006 R12 2.66409 -0.00539 -0.00059 -0.01475 -0.01534 2.64876 R13 2.05906 -0.00007 -0.00832 0.00338 -0.00494 2.05412 R14 2.62222 0.00561 -0.00175 0.01552 0.01377 2.63599 R15 2.04626 -0.00009 -0.00201 0.00057 -0.00144 2.04482 R16 2.61402 0.00716 0.00106 0.01725 0.01832 2.63234 R17 2.04779 0.00057 -0.00231 0.00299 0.00068 2.04847 R18 2.69401 -0.00600 -0.00785 -0.01499 -0.02284 2.67117 R19 2.04621 -0.00003 -0.00204 0.00080 -0.00124 2.04497 A1 2.26550 0.00027 0.00031 0.00096 0.00125 2.26676 A2 2.02053 -0.00079 -0.00179 -0.00462 -0.00640 2.01412 A3 1.99716 0.00052 0.00148 0.00366 0.00515 2.00230 A4 2.24333 0.00000 -0.00133 0.00063 -0.00070 2.24263 A5 2.03148 -0.00065 -0.00117 -0.00432 -0.00549 2.02599 A6 2.00838 0.00065 0.00250 0.00368 0.00619 2.01457 A7 2.24575 0.00072 0.00248 0.00314 0.00563 2.25138 A8 2.01115 0.00031 0.00071 0.00253 0.00324 2.01439 A9 2.02629 -0.00103 -0.00319 -0.00567 -0.00887 2.01742 A10 2.24952 -0.00018 -0.00126 -0.00104 -0.00231 2.24721 A11 2.00366 0.00087 0.00210 0.00575 0.00785 2.01151 A12 2.03000 -0.00070 -0.00084 -0.00470 -0.00554 2.02446 A13 2.24194 -0.00198 -0.00250 -0.00778 -0.01028 2.23166 A14 2.18732 0.00145 0.00083 0.00699 0.00783 2.19515 A15 1.85392 0.00053 0.00167 0.00079 0.00245 1.85637 A16 2.25062 0.00046 0.00164 0.00123 0.00288 2.25349 A17 2.03251 -0.00112 -0.00235 -0.00663 -0.00898 2.02354 A18 2.00005 0.00066 0.00071 0.00539 0.00610 2.00615 A19 2.21130 0.00070 0.00067 0.00286 0.00353 2.21484 A20 1.86904 -0.00119 -0.00182 -0.00468 -0.00651 1.86253 A21 2.20284 0.00049 0.00115 0.00183 0.00298 2.20582 A22 2.16758 0.00069 0.00188 0.00578 0.00766 2.17524 A23 1.88946 0.00095 -0.00168 0.00502 0.00335 1.89280 A24 2.22615 -0.00164 -0.00020 -0.01080 -0.01101 2.21514 A25 2.19672 -0.00063 -0.00378 -0.00366 -0.00744 2.18928 A26 1.92032 -0.00054 0.00348 -0.00430 -0.00081 1.91951 A27 2.16615 0.00117 0.00030 0.00796 0.00825 2.17440 A28 1.89204 0.00025 -0.00165 0.00318 0.00153 1.89357 A29 2.19983 -0.00088 -0.00197 -0.00596 -0.00793 2.19190 A30 2.19132 0.00063 0.00363 0.00278 0.00641 2.19772 D1 -0.00039 0.00001 0.00008 0.00019 0.00027 -0.00012 D2 3.14135 0.00000 0.00003 0.00013 0.00017 3.14151 D3 3.14129 0.00000 0.00006 0.00014 0.00020 3.14149 D4 -0.00016 0.00000 0.00002 0.00008 0.00010 -0.00006 D5 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D6 -3.14145 0.00000 -0.00004 -0.00008 -0.00012 -3.14157 D7 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D8 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00000 D9 0.00013 0.00000 -0.00003 -0.00006 -0.00008 0.00005 D10 -3.14141 0.00000 -0.00005 -0.00004 -0.00009 -3.14150 D11 3.14158 0.00000 0.00002 0.00000 0.00001 -3.14159 D12 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00005 D13 0.00037 0.00000 -0.00006 -0.00018 -0.00024 0.00013 D14 -3.14157 0.00000 -0.00005 0.00013 0.00008 -3.14148 D15 -3.14127 0.00000 -0.00003 -0.00020 -0.00024 -3.14151 D16 -0.00002 0.00000 -0.00003 0.00011 0.00008 0.00006 D17 0.00033 0.00000 -0.00006 -0.00014 -0.00021 0.00012 D18 -3.14137 0.00000 -0.00003 -0.00007 -0.00010 -3.14147 D19 -3.14138 0.00000 -0.00004 -0.00009 -0.00013 -3.14151 D20 0.00011 0.00000 0.00000 -0.00002 -0.00003 0.00008 D21 -0.00038 0.00000 0.00005 0.00018 0.00023 -0.00015 D22 3.14135 0.00000 0.00005 0.00004 0.00009 3.14144 D23 3.14150 0.00000 0.00004 -0.00009 -0.00004 3.14146 D24 0.00005 0.00000 0.00004 -0.00022 -0.00018 -0.00013 D25 0.00032 0.00000 -0.00005 -0.00016 -0.00021 0.00010 D26 -3.14142 0.00000 -0.00005 0.00007 0.00001 -3.14140 D27 -3.14156 0.00000 -0.00005 0.00010 0.00005 -3.14151 D28 -0.00010 0.00000 -0.00005 0.00033 0.00027 0.00017 D29 -0.00010 0.00000 0.00004 0.00004 0.00008 -0.00002 D30 3.14132 0.00000 0.00004 0.00021 0.00025 3.14157 D31 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14158 D32 -0.00016 0.00000 0.00001 0.00014 0.00014 -0.00002 D33 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D34 -3.14155 0.00000 -0.00003 0.00003 0.00001 -3.14155 D35 -3.14144 0.00000 -0.00002 -0.00010 -0.00012 -3.14155 D36 0.00018 0.00000 -0.00003 -0.00011 -0.00013 0.00005 D37 -3.14153 0.00000 0.00002 -0.00013 -0.00012 3.14154 D38 0.00012 0.00000 0.00004 -0.00031 -0.00027 -0.00015 D39 -0.00008 0.00000 0.00001 0.00011 0.00012 0.00003 D40 3.14156 0.00000 0.00004 -0.00007 -0.00004 3.14153 D41 -0.00008 0.00000 -0.00002 0.00017 0.00015 0.00007 D42 3.14149 0.00000 -0.00001 0.00018 0.00017 -3.14153 D43 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D44 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.007161 0.000015 NO RMS Force 0.002019 0.000010 NO Maximum Displacement 0.015995 0.000060 NO RMS Displacement 0.004723 0.000040 NO Predicted change in Energy=-6.455435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389665 1.025592 0.000232 2 6 0 0.000177 1.022374 -0.000268 3 6 0 0.879301 2.122620 -0.000263 4 6 0 -2.290212 2.108655 0.001002 5 6 0 0.582413 3.475207 0.000289 6 6 0 -2.013073 3.470658 0.001481 7 6 0 -0.771077 4.120351 0.001189 8 1 0 -1.857681 0.045851 0.000016 9 1 0 0.474747 0.047116 -0.000766 10 1 0 1.937255 1.874288 -0.000808 11 1 0 -3.340257 1.837255 0.001292 12 1 0 -2.876117 4.131498 0.002178 13 6 0 1.525046 4.527742 0.000131 14 1 0 2.598549 4.391839 -0.000540 15 6 0 0.834816 5.737686 0.001090 16 1 0 1.290540 6.721240 0.001266 17 6 0 -0.558402 5.498950 0.001680 18 1 0 -1.332149 6.255501 0.002401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389845 0.000000 3 C 2.520253 1.408333 0.000000 4 C 1.408549 2.534933 3.169544 0.000000 5 C 3.144790 2.520990 1.384787 3.181106 0.000000 6 C 2.523289 3.169744 3.191087 1.389913 2.595490 7 C 3.155976 3.192538 2.591270 2.520851 1.499382 8 H 1.085787 2.098865 3.435701 2.107664 4.208865 9 H 2.105575 1.084594 2.114564 3.448904 3.429782 10 H 3.433465 2.116136 1.086709 4.233959 2.097270 11 H 2.112725 3.438391 4.229197 1.084552 4.250909 12 H 3.443283 4.235532 4.258963 2.105987 3.520248 13 C 4.556380 3.822674 2.490301 4.517541 1.412936 14 H 5.218953 4.254978 2.846958 5.395638 2.214728 15 C 5.210771 4.788611 3.615339 4.789119 2.276514 16 H 6.294752 5.843126 4.616971 5.839326 3.322375 17 C 4.549937 4.511291 3.669686 3.807002 2.323143 18 H 5.230225 5.400066 4.687346 4.256080 3.375734 6 7 8 9 10 6 C 0.000000 7 C 1.401662 0.000000 8 H 3.428331 4.216902 0.000000 9 H 4.232008 4.259498 2.332428 0.000000 10 H 4.260692 3.518503 4.212449 2.340404 0.000000 11 H 2.104619 3.437036 2.325331 4.214126 5.277643 12 H 1.086994 2.105070 4.210669 5.283037 5.316348 13 C 3.692657 2.331984 5.615175 4.602080 2.685281 14 H 4.702727 3.380546 6.224597 4.836027 2.602954 15 C 3.640039 2.279180 6.296549 5.701950 4.017613 16 H 4.634668 3.318869 7.380523 6.723798 4.889907 17 C 2.496004 1.394907 5.605749 5.548864 4.400737 18 H 2.866881 2.207638 6.231849 6.465982 5.466629 11 12 13 14 15 11 H 0.000000 12 H 2.340722 0.000000 13 C 5.559667 4.418965 0.000000 14 H 6.464930 5.480854 1.082072 0.000000 15 C 5.713545 4.043620 1.392976 2.218572 0.000000 16 H 6.730349 4.905894 2.205998 2.671517 1.084004 17 C 4.598557 2.691045 2.298696 3.345451 1.413525 18 H 4.853184 2.625876 3.338969 4.350130 2.227974 16 17 18 16 H 0.000000 17 C 2.216435 0.000000 18 H 2.663721 1.082152 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504115 -0.012545 0.000037 2 6 0 1.911526 -1.269728 -0.000091 3 6 0 0.540715 -1.592652 -0.000074 4 6 0 1.911356 1.265206 0.000084 5 6 0 -0.554221 -0.744860 0.000023 6 6 0 0.561963 1.598365 -0.000001 7 6 0 -0.557224 0.754518 -0.000021 8 1 0 3.589897 -0.009449 0.000091 9 1 0 2.589392 -2.116393 -0.000178 10 1 0 0.311802 -2.654977 -0.000100 11 1 0 2.606489 2.097698 0.000165 12 1 0 0.334638 2.661322 -0.000058 13 6 0 -1.909133 -1.145611 0.000157 14 1 0 -2.246294 -2.173815 0.000292 15 6 0 -2.706649 -0.003530 -0.000031 16 1 0 -3.790609 0.006114 -0.000038 17 6 0 -1.893992 1.153035 -0.000084 18 1 0 -2.246058 2.176315 -0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8460417 1.2516105 0.8693114 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4454485653 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001545 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.850515328 A.U. after 14 cycles NFock= 14 Conv=0.36D-09 -V/T= 2.0098 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 -0.004153157 0.004644316 0.000004273 2 6 0.003988480 0.005192545 0.000000353 3 6 -0.004581755 -0.005062924 -0.000004613 4 6 0.004102810 -0.004915046 -0.000002920 5 6 0.001548633 0.003079807 -0.000011963 6 6 0.004912525 0.003310791 0.000000496 7 6 -0.004466812 -0.006605787 0.000006417 8 1 -0.000524532 -0.001801472 0.000000375 9 1 0.000497082 -0.001703531 -0.000001809 10 1 0.001857529 -0.000118454 -0.000000466 11 1 -0.001813616 -0.000102985 0.000001472 12 1 -0.001552216 0.000851850 -0.000001574 13 6 0.000628885 -0.005168271 0.000012871 14 1 0.000623817 0.000595354 0.000003038 15 6 -0.004357797 0.003719959 -0.000009844 16 1 0.000499254 0.000084433 -0.000000065 17 6 0.003387073 0.003894649 0.000003995 18 1 -0.000596203 0.000104766 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006605787 RMS 0.002667997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004288180 RMS 0.001129552 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.96D-04 DEPred=-6.46D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 7.0489D-01 2.1053D-01 Trust test= 1.39D+00 RLast= 7.02D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01469 0.01665 0.01781 0.01822 0.01864 Eigenvalues --- 0.01892 0.02046 0.02068 0.02135 0.02248 Eigenvalues --- 0.02259 0.02276 0.02277 0.02411 0.02502 Eigenvalues --- 0.12305 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16019 0.20447 0.22004 Eigenvalues --- 0.22052 0.22442 0.23210 0.24213 0.25853 Eigenvalues --- 0.32093 0.32615 0.32644 0.32719 0.32769 Eigenvalues --- 0.34796 0.34997 0.35079 0.35483 0.37047 Eigenvalues --- 0.41526 0.42331 0.43120 0.45776 0.46023 Eigenvalues --- 0.51352 0.51950 0.60135 RFO step: Lambda=-2.00607523D-04 EMin= 1.46933197D-02 Quartic linear search produced a step of 0.67728. Iteration 1 RMS(Cart)= 0.00409751 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 0.00209 0.01164 0.00243 0.01407 2.64049 R2 2.66177 -0.00400 -0.01130 -0.00603 -0.01734 2.64443 R3 2.05184 0.00185 -0.00361 0.00663 0.00302 2.05486 R4 2.66136 -0.00405 -0.01210 -0.00542 -0.01752 2.64384 R5 2.04959 0.00175 -0.00428 0.00681 0.00253 2.05211 R6 2.61687 0.00179 0.01186 0.00110 0.01296 2.62983 R7 2.05358 0.00184 -0.00307 0.00637 0.00330 2.05688 R8 2.62655 0.00198 0.01097 0.00287 0.01383 2.64039 R9 2.04951 0.00178 -0.00421 0.00685 0.00264 2.05215 R10 2.83342 0.00038 0.00644 -0.00084 0.00560 2.83902 R11 2.67006 -0.00086 -0.01908 0.00320 -0.01588 2.65419 R12 2.64876 -0.00374 -0.01039 -0.00618 -0.01657 2.63219 R13 2.05412 0.00175 -0.00334 0.00623 0.00288 2.05700 R14 2.63599 0.00396 0.00933 0.00551 0.01484 2.65084 R15 2.04482 0.00054 -0.00097 0.00203 0.00106 2.04588 R16 2.63234 0.00429 0.01241 0.00540 0.01781 2.65015 R17 2.04847 0.00029 0.00046 -0.00036 0.00010 2.04857 R18 2.67117 -0.00204 -0.01547 -0.00107 -0.01654 2.65464 R19 2.04497 0.00050 -0.00084 0.00171 0.00087 2.04584 A1 2.26676 -0.00005 0.00085 -0.00107 -0.00023 2.26653 A2 2.01412 -0.00029 -0.00434 -0.00053 -0.00486 2.00926 A3 2.00230 0.00033 0.00349 0.00160 0.00509 2.00740 A4 2.24263 0.00034 -0.00048 0.00200 0.00152 2.24415 A5 2.02599 -0.00048 -0.00372 -0.00209 -0.00581 2.02018 A6 2.01457 0.00013 0.00419 0.00009 0.00429 2.01886 A7 2.25138 0.00004 0.00381 -0.00104 0.00278 2.25416 A8 2.01439 0.00030 0.00220 0.00168 0.00387 2.01826 A9 2.01742 -0.00034 -0.00601 -0.00065 -0.00666 2.01077 A10 2.24721 0.00004 -0.00157 0.00039 -0.00118 2.24603 A11 2.01151 0.00034 0.00532 0.00083 0.00615 2.01766 A12 2.02446 -0.00038 -0.00375 -0.00122 -0.00496 2.01950 A13 2.23166 -0.00092 -0.00696 -0.00163 -0.00858 2.22308 A14 2.19515 0.00063 0.00530 0.00078 0.00608 2.20123 A15 1.85637 0.00030 0.00166 0.00084 0.00250 1.85887 A16 2.25349 -0.00008 0.00195 -0.00136 0.00059 2.25409 A17 2.02354 -0.00023 -0.00608 0.00092 -0.00516 2.01838 A18 2.00615 0.00032 0.00413 0.00044 0.00457 2.01072 A19 2.21484 0.00063 0.00239 0.00270 0.00510 2.21994 A20 1.86253 -0.00025 -0.00441 0.00039 -0.00402 1.85851 A21 2.20582 -0.00038 0.00202 -0.00309 -0.00108 2.20474 A22 2.17524 0.00059 0.00519 0.00339 0.00858 2.18382 A23 1.89280 0.00018 0.00227 -0.00152 0.00074 1.89355 A24 2.21514 -0.00077 -0.00745 -0.00187 -0.00932 2.20582 A25 2.18928 -0.00028 -0.00504 -0.00181 -0.00685 2.18243 A26 1.91951 -0.00030 -0.00055 0.00082 0.00027 1.91978 A27 2.17440 0.00058 0.00559 0.00099 0.00658 2.18098 A28 1.89357 0.00008 0.00103 -0.00053 0.00051 1.89407 A29 2.19190 -0.00039 -0.00537 -0.00112 -0.00650 2.18540 A30 2.19772 0.00031 0.00434 0.00165 0.00599 2.20371 D1 -0.00012 0.00000 0.00018 -0.00001 0.00017 0.00005 D2 3.14151 0.00000 0.00011 -0.00004 0.00008 3.14159 D3 3.14149 0.00000 0.00014 0.00000 0.00013 -3.14156 D4 -0.00006 0.00000 0.00007 -0.00003 0.00004 -0.00002 D5 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 D6 -3.14157 0.00000 -0.00008 0.00000 -0.00008 3.14153 D7 3.14156 0.00000 0.00001 0.00001 0.00003 3.14159 D8 0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 D9 0.00005 0.00000 -0.00006 -0.00001 -0.00006 -0.00002 D10 -3.14150 0.00000 -0.00006 -0.00015 -0.00021 3.14148 D11 -3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D12 0.00005 0.00000 0.00001 -0.00012 -0.00011 -0.00006 D13 0.00013 0.00000 -0.00016 0.00002 -0.00014 -0.00001 D14 -3.14148 0.00000 0.00005 -0.00040 -0.00034 3.14136 D15 -3.14151 0.00000 -0.00016 0.00016 0.00000 -3.14151 D16 0.00006 0.00000 0.00006 -0.00026 -0.00020 -0.00014 D17 0.00012 0.00000 -0.00014 -0.00001 -0.00015 -0.00003 D18 -3.14147 0.00000 -0.00007 -0.00012 -0.00019 3.14152 D19 -3.14151 0.00000 -0.00009 0.00001 -0.00008 -3.14159 D20 0.00008 0.00000 -0.00002 -0.00010 -0.00012 -0.00003 D21 -0.00015 0.00000 0.00015 -0.00001 0.00014 -0.00001 D22 3.14144 0.00000 0.00006 0.00021 0.00027 -3.14148 D23 3.14146 0.00000 -0.00003 0.00034 0.00031 -3.14141 D24 -0.00013 0.00000 -0.00012 0.00056 0.00044 0.00031 D25 0.00010 0.00000 -0.00014 0.00001 -0.00013 -0.00003 D26 -3.14140 0.00000 0.00001 -0.00045 -0.00044 3.14134 D27 -3.14151 0.00000 0.00003 -0.00033 -0.00030 3.14138 D28 0.00017 -0.00001 0.00019 -0.00079 -0.00061 -0.00043 D29 -0.00002 0.00000 0.00006 0.00001 0.00006 0.00004 D30 3.14157 0.00000 0.00017 -0.00025 -0.00008 3.14149 D31 3.14158 0.00000 -0.00001 0.00011 0.00010 -3.14151 D32 -0.00002 0.00000 0.00010 -0.00015 -0.00005 -0.00007 D33 0.00004 0.00000 0.00001 -0.00011 -0.00010 -0.00006 D34 -3.14155 0.00000 0.00000 -0.00015 -0.00015 3.14149 D35 -3.14155 0.00000 -0.00008 0.00010 0.00002 -3.14153 D36 0.00005 0.00000 -0.00009 0.00006 -0.00003 0.00002 D37 3.14154 0.00000 -0.00008 0.00029 0.00021 -3.14144 D38 -0.00015 0.00001 -0.00018 0.00075 0.00057 0.00041 D39 0.00003 0.00000 0.00008 -0.00018 -0.00010 -0.00007 D40 3.14153 0.00000 -0.00002 0.00028 0.00025 -3.14140 D41 0.00007 0.00000 0.00010 -0.00038 -0.00028 -0.00021 D42 -3.14153 0.00000 0.00011 -0.00035 -0.00023 3.14142 D43 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14155 D44 -0.00004 0.00000 0.00001 0.00011 0.00012 0.00009 Item Value Threshold Converged? Maximum Force 0.004288 0.000015 NO RMS Force 0.001130 0.000010 NO Maximum Displacement 0.013855 0.000060 NO RMS Displacement 0.004095 0.000040 NO Predicted change in Energy=-2.766921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393959 1.028149 0.000271 2 6 0 0.003324 1.024122 -0.000467 3 6 0 0.878939 2.115301 -0.000457 4 6 0 -2.287784 2.104869 0.001154 5 6 0 0.587200 3.476024 0.000265 6 6 0 -2.006477 3.473490 0.001556 7 6 0 -0.771356 4.117407 0.001218 8 1 0 -1.858444 0.044960 0.000122 9 1 0 0.472245 0.044653 -0.001087 10 1 0 1.939037 1.868464 -0.001013 11 1 0 -3.341045 1.840425 0.001550 12 1 0 -2.872834 4.132506 0.002191 13 6 0 1.522958 4.523437 0.000495 14 1 0 2.598295 4.397985 0.000159 15 6 0 0.827484 5.741240 0.000934 16 1 0 1.289493 6.721919 0.001051 17 6 0 -0.557060 5.503704 0.001540 18 1 0 -1.335806 6.255770 0.002119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397289 0.000000 3 C 2.519517 1.399061 0.000000 4 C 1.399374 2.533217 3.166740 0.000000 5 C 3.149140 2.520463 1.391646 3.185216 0.000000 6 C 2.520888 3.168392 3.189092 1.397233 2.593679 7 C 3.151373 3.188815 2.594591 2.519894 1.502347 8 H 1.087385 2.103554 3.432138 2.104176 4.213475 9 H 2.109499 1.085932 2.110209 3.444163 3.433296 10 H 3.437295 2.111847 1.088456 4.233427 2.100408 11 H 2.109724 3.442550 4.228927 1.085951 4.255149 12 H 3.438620 4.234895 4.259685 2.110355 3.521762 13 C 4.552521 3.815035 2.492766 4.513449 1.404534 14 H 5.224356 4.256387 2.857768 5.397421 2.212356 15 C 5.210378 4.788574 3.626304 4.788328 2.277924 16 H 6.294436 5.841157 4.624877 5.840724 3.321001 17 C 4.553130 4.514497 3.680132 3.814117 2.328265 18 H 5.227945 5.400316 4.695593 4.258667 3.380081 6 7 8 9 10 6 C 0.000000 7 C 1.392894 0.000000 8 H 3.431724 4.215042 0.000000 9 H 4.230957 4.258389 2.330690 0.000000 10 H 4.259483 3.521928 4.212604 2.340462 0.000000 11 H 2.109022 3.433358 2.328476 4.214972 5.280157 12 H 1.088520 2.101532 4.211534 5.282055 5.317894 13 C 3.682296 2.329965 5.611651 4.600381 2.687379 14 H 4.696661 3.381313 6.229876 4.844749 2.614020 15 C 3.629604 2.278842 6.297762 5.707653 4.029137 16 H 4.627711 3.321232 7.381821 6.727092 4.896727 17 C 2.494509 1.402762 5.611727 5.555242 4.409702 18 H 2.861972 2.211606 6.232761 6.468929 5.474766 11 12 13 14 15 11 H 0.000000 12 H 2.339414 0.000000 13 C 5.554915 4.413141 0.000000 14 H 6.466597 5.477567 1.082631 0.000000 15 C 5.709027 4.034895 1.402401 2.222635 0.000000 16 H 6.728362 4.902043 2.210843 2.667139 1.084059 17 C 4.601107 2.691281 2.299434 3.343483 1.404772 18 H 4.849356 2.621203 3.342681 4.350693 2.223639 16 17 18 16 H 0.000000 17 C 2.212195 0.000000 18 H 2.666363 1.082613 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503640 -0.001346 -0.000006 2 6 0 1.911571 -1.266996 0.000081 3 6 0 0.551224 -1.593839 0.000088 4 6 0 1.910746 1.266221 -0.000056 5 6 0 -0.555260 -0.749818 0.000030 6 6 0 0.552808 1.595253 -0.000057 7 6 0 -0.556233 0.752529 -0.000043 8 1 0 3.591025 -0.000357 -0.000023 9 1 0 2.597647 -2.108749 0.000104 10 1 0 0.322546 -2.658002 0.000056 11 1 0 2.598995 2.106222 -0.000066 12 1 0 0.326044 2.659890 -0.000034 13 6 0 -1.901660 -1.149722 -0.000228 14 1 0 -2.246636 -2.175920 -0.000440 15 6 0 -2.706737 -0.001428 0.000129 16 1 0 -3.790796 -0.001248 0.000178 17 6 0 -1.901590 1.149712 0.000074 18 1 0 -2.249876 2.174772 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8466732 1.2515951 0.8693629 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4378015674 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001144 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.850821313 A.U. after 13 cycles NFock= 13 Conv=0.57D-09 -V/T= 2.0098 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 -0.000250843 0.001083944 -0.000001525 2 6 -0.000134991 0.001621967 0.000000077 3 6 -0.000888405 -0.000185984 0.000010013 4 6 0.001546411 -0.000386582 -0.000001911 5 6 -0.001494017 -0.000802663 0.000042446 6 6 0.000651117 0.000080168 -0.000003464 7 6 0.000466165 -0.002513779 -0.000026316 8 1 -0.000282096 -0.000730205 -0.000000274 9 1 0.000320793 -0.000771246 -0.000001264 10 1 0.000747651 -0.000187062 -0.000003040 11 1 -0.000824715 -0.000140983 0.000001483 12 1 -0.000586063 0.000461931 0.000003729 13 6 0.000839094 -0.000208328 -0.000041335 14 1 0.000176195 0.000070909 -0.000006890 15 6 -0.000291508 0.001013836 0.000036818 16 1 0.000119193 0.000203392 -0.000000570 17 6 0.000029590 0.001261661 -0.000007272 18 1 -0.000143571 0.000129025 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513779 RMS 0.000664493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574544 RMS 0.000340993 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-04 DEPred=-2.77D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 7.0489D-01 1.7369D-01 Trust test= 1.11D+00 RLast= 5.79D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01469 0.01663 0.01778 0.01820 0.01858 Eigenvalues --- 0.01895 0.02045 0.02066 0.02134 0.02246 Eigenvalues --- 0.02258 0.02275 0.02277 0.02410 0.02502 Eigenvalues --- 0.12019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16019 0.20489 0.22013 Eigenvalues --- 0.22054 0.22457 0.23131 0.24144 0.26110 Eigenvalues --- 0.32068 0.32615 0.32644 0.32722 0.32769 Eigenvalues --- 0.34455 0.35005 0.35080 0.35262 0.36270 Eigenvalues --- 0.40918 0.41626 0.42398 0.44613 0.45819 Eigenvalues --- 0.51376 0.51844 0.54264 RFO step: Lambda=-2.14140325D-05 EMin= 1.46943333D-02 Quartic linear search produced a step of 0.12303. Iteration 1 RMS(Cart)= 0.00108704 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 -0.00002 0.00173 -0.00054 0.00119 2.64169 R2 2.64443 -0.00078 -0.00213 -0.00051 -0.00265 2.64179 R3 2.05486 0.00078 0.00037 0.00161 0.00198 2.05684 R4 2.64384 -0.00064 -0.00216 -0.00016 -0.00232 2.64152 R5 2.05211 0.00083 0.00031 0.00183 0.00214 2.05426 R6 2.62983 -0.00026 0.00159 -0.00094 0.00065 2.63048 R7 2.05688 0.00077 0.00041 0.00158 0.00199 2.05887 R8 2.64039 -0.00006 0.00170 -0.00055 0.00116 2.64154 R9 2.05215 0.00083 0.00033 0.00182 0.00214 2.05429 R10 2.83902 -0.00077 0.00069 -0.00267 -0.00198 2.83704 R11 2.65419 0.00114 -0.00195 0.00347 0.00152 2.65570 R12 2.63219 -0.00047 -0.00204 0.00014 -0.00190 2.63029 R13 2.05700 0.00075 0.00035 0.00155 0.00190 2.05890 R14 2.65084 0.00157 0.00183 0.00229 0.00411 2.65495 R15 2.04588 0.00017 0.00013 0.00026 0.00039 2.04626 R16 2.65015 0.00102 0.00219 0.00097 0.00316 2.65331 R17 2.04857 0.00023 0.00001 0.00055 0.00057 2.04914 R18 2.65464 0.00014 -0.00203 0.00117 -0.00087 2.65377 R19 2.04584 0.00019 0.00011 0.00035 0.00046 2.04630 A1 2.26653 -0.00012 -0.00003 -0.00049 -0.00051 2.26601 A2 2.00926 0.00000 -0.00060 0.00012 -0.00048 2.00878 A3 2.00740 0.00012 0.00063 0.00037 0.00100 2.00839 A4 2.24415 0.00025 0.00019 0.00093 0.00112 2.24526 A5 2.02018 -0.00017 -0.00071 -0.00051 -0.00122 2.01896 A6 2.01886 -0.00008 0.00053 -0.00042 0.00011 2.01896 A7 2.25416 -0.00022 0.00034 -0.00115 -0.00081 2.25335 A8 2.01826 0.00010 0.00048 0.00023 0.00070 2.01896 A9 2.01077 0.00012 -0.00082 0.00093 0.00011 2.01087 A10 2.24603 0.00002 -0.00015 0.00014 -0.00001 2.24602 A11 2.01766 0.00006 0.00076 0.00005 0.00081 2.01847 A12 2.01950 -0.00008 -0.00061 -0.00019 -0.00080 2.01870 A13 2.22308 0.00000 -0.00106 0.00054 -0.00051 2.22257 A14 2.20123 0.00001 0.00075 -0.00019 0.00056 2.20179 A15 1.85887 -0.00001 0.00031 -0.00035 -0.00005 1.85882 A16 2.25409 -0.00020 0.00007 -0.00086 -0.00078 2.25330 A17 2.01838 0.00011 -0.00063 0.00076 0.00013 2.01850 A18 2.01072 0.00009 0.00056 0.00010 0.00066 2.01138 A19 2.21994 0.00028 0.00063 0.00089 0.00152 2.22145 A20 1.85851 0.00020 -0.00049 0.00087 0.00038 1.85889 A21 2.20474 -0.00048 -0.00013 -0.00176 -0.00189 2.20285 A22 2.18382 0.00004 0.00106 -0.00020 0.00085 2.18467 A23 1.89355 0.00011 0.00009 0.00039 0.00048 1.89403 A24 2.20582 -0.00015 -0.00115 -0.00019 -0.00134 2.20449 A25 2.18243 0.00013 -0.00084 0.00071 -0.00014 2.18230 A26 1.91978 -0.00031 0.00003 -0.00097 -0.00093 1.91884 A27 2.18098 0.00017 0.00081 0.00026 0.00107 2.18205 A28 1.89407 0.00001 0.00006 0.00006 0.00012 1.89420 A29 2.18540 -0.00001 -0.00080 0.00020 -0.00060 2.18480 A30 2.20371 0.00000 0.00074 -0.00026 0.00048 2.20419 D1 0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00002 D2 3.14159 0.00000 0.00001 0.00005 0.00006 -3.14153 D3 -3.14156 0.00000 0.00002 -0.00003 -0.00001 -3.14157 D4 -0.00002 0.00000 0.00000 0.00007 0.00008 0.00006 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D6 3.14153 0.00000 -0.00001 0.00010 0.00009 -3.14156 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00004 0.00000 -0.00001 0.00008 0.00007 0.00003 D9 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 D10 3.14148 0.00000 -0.00003 0.00027 0.00024 -3.14146 D11 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D12 -0.00006 0.00000 -0.00001 0.00017 0.00015 0.00009 D13 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 D14 3.14136 0.00001 -0.00004 0.00059 0.00054 -3.14129 D15 -3.14151 0.00000 0.00000 -0.00024 -0.00024 3.14143 D16 -0.00014 0.00001 -0.00003 0.00035 0.00033 0.00018 D17 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00001 D18 3.14152 0.00000 -0.00002 0.00018 0.00015 -3.14151 D19 -3.14159 0.00000 -0.00001 -0.00005 -0.00006 3.14154 D20 -0.00003 0.00000 -0.00001 0.00010 0.00008 0.00005 D21 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00003 D22 -3.14148 0.00000 0.00003 -0.00030 -0.00027 3.14144 D23 -3.14141 -0.00001 0.00004 -0.00048 -0.00044 3.14134 D24 0.00031 -0.00001 0.00005 -0.00080 -0.00075 -0.00044 D25 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 D26 3.14134 0.00001 -0.00005 0.00065 0.00060 -3.14125 D27 3.14138 0.00001 -0.00004 0.00052 0.00049 -3.14132 D28 -0.00043 0.00002 -0.00007 0.00114 0.00107 0.00063 D29 0.00004 0.00000 0.00001 -0.00005 -0.00004 0.00000 D30 3.14149 0.00000 -0.00001 0.00034 0.00033 -3.14137 D31 -3.14151 0.00000 0.00001 -0.00019 -0.00018 3.14149 D32 -0.00007 0.00000 -0.00001 0.00019 0.00019 0.00012 D33 -0.00006 0.00000 -0.00001 0.00016 0.00014 0.00008 D34 3.14149 0.00000 -0.00002 0.00023 0.00021 -3.14148 D35 -3.14153 0.00000 0.00000 -0.00017 -0.00016 3.14149 D36 0.00002 0.00000 0.00000 -0.00009 -0.00010 -0.00007 D37 -3.14144 -0.00001 0.00003 -0.00040 -0.00037 3.14138 D38 0.00041 -0.00002 0.00007 -0.00109 -0.00102 -0.00061 D39 -0.00007 0.00000 -0.00001 0.00023 0.00022 0.00015 D40 -3.14140 -0.00001 0.00003 -0.00046 -0.00043 3.14135 D41 -0.00021 0.00001 -0.00003 0.00056 0.00053 0.00031 D42 3.14142 0.00001 -0.00003 0.00049 0.00046 -3.14130 D43 -3.14155 0.00000 0.00001 -0.00013 -0.00012 3.14152 D44 0.00009 0.00000 0.00001 -0.00020 -0.00019 -0.00010 Item Value Threshold Converged? Maximum Force 0.001575 0.000015 NO RMS Force 0.000341 0.000010 NO Maximum Displacement 0.003529 0.000060 NO RMS Displacement 0.001087 0.000040 NO Predicted change in Energy=-1.444653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394752 1.028463 0.000306 2 6 0 0.003163 1.024701 -0.000248 3 6 0 0.879018 2.114111 -0.000223 4 6 0 -2.287332 2.104395 0.001003 5 6 0 0.587362 3.475206 0.000361 6 6 0 -2.005449 3.473522 0.001336 7 6 0 -0.770503 4.115597 0.001078 8 1 0 -1.859023 0.044015 0.000173 9 1 0 0.471561 0.043724 -0.000804 10 1 0 1.940087 1.866799 -0.000856 11 1 0 -3.341991 1.840869 0.001365 12 1 0 -2.872304 4.133542 0.001973 13 6 0 1.523186 4.523636 0.000000 14 1 0 2.598889 4.399560 -0.000775 15 6 0 0.826926 5.742914 0.001290 16 1 0 1.289230 6.723786 0.001540 17 6 0 -0.556952 5.504211 0.001693 18 1 0 -1.336909 6.255373 0.002388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397920 0.000000 3 C 2.519655 1.397833 0.000000 4 C 1.397973 2.532215 3.166366 0.000000 5 C 3.148861 2.519179 1.391992 3.184806 0.000000 6 C 2.520171 3.167215 3.188754 1.397844 2.592812 7 C 3.149616 3.186252 2.593621 2.519069 1.501299 8 H 1.088433 2.104633 3.432516 2.104427 4.214008 9 H 2.110174 1.087066 2.110101 3.443524 3.433435 10 H 3.438598 2.112062 1.089509 4.234091 2.101627 11 H 2.109916 3.443282 4.229845 1.087084 4.255687 12 H 3.438703 4.234762 4.260343 2.111784 3.521746 13 C 4.553086 3.814842 2.494145 4.513622 1.405337 14 H 5.226228 4.257637 2.860285 5.398421 2.213747 15 C 5.211708 4.789585 3.629177 4.789304 2.280327 16 H 6.296067 5.842392 4.627891 5.842138 3.323536 17 C 4.553485 4.514393 3.681683 3.814835 2.329446 18 H 5.227231 5.399605 4.696849 4.258395 3.381147 6 7 8 9 10 6 C 0.000000 7 C 1.391888 0.000000 8 H 3.432631 4.214577 0.000000 9 H 4.230732 4.257098 2.330584 0.000000 10 H 4.260143 3.521987 4.213761 2.340977 0.000000 11 H 2.109953 3.433211 2.329781 4.215794 5.282142 12 H 1.089525 2.101878 4.213190 5.282808 5.319515 13 C 3.681577 2.329701 5.613051 4.601687 2.689347 14 H 4.696539 3.381337 6.232476 4.847560 2.617040 15 C 3.629393 2.280338 6.300141 5.710259 4.032790 16 H 4.628080 3.323424 7.384499 6.729920 4.900402 17 C 2.494362 1.404938 5.613299 5.556506 4.412026 18 H 2.861057 2.213472 6.233264 6.469557 5.477070 11 12 13 14 15 11 H 0.000000 12 H 2.340290 0.000000 13 C 5.555825 4.412767 0.000000 14 H 6.468459 5.477657 1.082835 0.000000 15 C 5.710151 4.034152 1.404073 2.223614 0.000000 16 H 6.729865 4.901808 2.212555 2.667816 1.084359 17 C 4.601794 2.690647 2.299675 3.343590 1.404315 18 H 4.848526 2.619085 3.343511 4.351386 2.223690 16 17 18 16 H 0.000000 17 C 2.212635 0.000000 18 H 2.667586 1.082856 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503672 0.000067 -0.000037 2 6 0 1.911316 -1.266146 -0.000096 3 6 0 0.552523 -1.594197 -0.000093 4 6 0 1.910739 1.266068 0.000061 5 6 0 -0.554480 -0.750286 -0.000037 6 6 0 0.552040 1.594556 0.000120 7 6 0 -0.555113 0.751013 0.000081 8 1 0 3.592105 0.000516 -0.000073 9 1 0 2.599127 -2.107948 -0.000115 10 1 0 0.324048 -2.659481 -0.000018 11 1 0 2.598607 2.107846 0.000060 12 1 0 0.324393 2.660034 0.000111 13 6 0 -1.901758 -1.150053 0.000311 14 1 0 -2.247955 -2.176055 0.000568 15 6 0 -2.708036 -0.000559 -0.000216 16 1 0 -3.792395 -0.000752 -0.000298 17 6 0 -1.902318 1.149622 -0.000104 18 1 0 -2.249450 2.175330 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8473229 1.2512129 0.8692390 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3901081198 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000088 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.850837431 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0099 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 0.000039331 0.000069812 0.000001001 2 6 -0.000155671 0.000179071 0.000003466 3 6 0.000079989 0.000185075 -0.000014442 4 6 0.000173610 0.000009361 0.000000287 5 6 -0.000462309 0.000059302 -0.000060587 6 6 -0.000080541 0.000098234 0.000006997 7 6 0.000502754 -0.000630044 0.000035625 8 1 -0.000010592 -0.000066202 -0.000000771 9 1 0.000033135 -0.000085417 0.000001459 10 1 0.000047058 -0.000035633 0.000004077 11 1 -0.000086062 -0.000012831 -0.000001042 12 1 -0.000027678 0.000043800 -0.000004757 13 6 0.000128537 -0.000075825 0.000061434 14 1 0.000023385 -0.000019963 0.000008476 15 6 -0.000098945 -0.000028108 -0.000054194 16 1 0.000002471 -0.000007428 0.000001517 17 6 -0.000079884 0.000325211 0.000009095 18 1 -0.000028588 -0.000008415 0.000002357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630044 RMS 0.000149217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377821 RMS 0.000067759 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-05 DEPred=-1.44D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-03 DXNew= 7.0489D-01 2.9931D-02 Trust test= 1.12D+00 RLast= 9.98D-03 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01473 0.01663 0.01781 0.01820 0.01859 Eigenvalues --- 0.01902 0.02044 0.02066 0.02134 0.02245 Eigenvalues --- 0.02258 0.02275 0.02278 0.02410 0.02502 Eigenvalues --- 0.11628 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16034 0.20042 0.21725 Eigenvalues --- 0.22025 0.22382 0.22770 0.24122 0.26049 Eigenvalues --- 0.29920 0.32615 0.32644 0.32717 0.32769 Eigenvalues --- 0.34495 0.35034 0.35082 0.35337 0.36129 Eigenvalues --- 0.41490 0.42375 0.42766 0.43985 0.45943 Eigenvalues --- 0.51235 0.51946 0.53334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.44624125D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13357 -0.13357 Iteration 1 RMS(Cart)= 0.00052457 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64169 -0.00006 0.00016 -0.00017 -0.00001 2.64168 R2 2.64179 -0.00006 -0.00035 0.00005 -0.00030 2.64149 R3 2.05684 0.00006 0.00026 0.00001 0.00027 2.05711 R4 2.64152 0.00000 -0.00031 0.00015 -0.00016 2.64137 R5 2.05426 0.00009 0.00029 0.00008 0.00037 2.05462 R6 2.63048 -0.00018 0.00009 -0.00038 -0.00029 2.63019 R7 2.05887 0.00005 0.00027 -0.00003 0.00024 2.05911 R8 2.64154 -0.00005 0.00015 -0.00015 0.00001 2.64155 R9 2.05429 0.00009 0.00029 0.00006 0.00035 2.05464 R10 2.83704 -0.00038 -0.00026 -0.00107 -0.00134 2.83571 R11 2.65570 0.00001 0.00020 -0.00025 -0.00004 2.65566 R12 2.63029 -0.00004 -0.00025 0.00003 -0.00022 2.63006 R13 2.05890 0.00005 0.00025 -0.00004 0.00021 2.05912 R14 2.65495 0.00021 0.00055 0.00018 0.00073 2.65568 R15 2.04626 0.00003 0.00005 0.00004 0.00009 2.04635 R16 2.65331 0.00008 0.00042 -0.00005 0.00038 2.65369 R17 2.04914 -0.00001 0.00008 -0.00008 0.00000 2.04914 R18 2.65377 -0.00003 -0.00012 -0.00006 -0.00018 2.65359 R19 2.04630 0.00001 0.00006 0.00000 0.00006 2.04636 A1 2.26601 -0.00002 -0.00007 -0.00001 -0.00008 2.26594 A2 2.00878 -0.00001 -0.00006 -0.00008 -0.00015 2.00863 A3 2.00839 0.00003 0.00013 0.00009 0.00022 2.00862 A4 2.24526 0.00006 0.00015 0.00023 0.00038 2.24565 A5 2.01896 -0.00004 -0.00016 -0.00013 -0.00029 2.01867 A6 2.01896 -0.00003 0.00001 -0.00011 -0.00009 2.01887 A7 2.25335 -0.00009 -0.00011 -0.00040 -0.00051 2.25284 A8 2.01896 0.00002 0.00009 0.00002 0.00012 2.01908 A9 2.01087 0.00007 0.00001 0.00038 0.00039 2.01127 A10 2.24602 -0.00004 0.00000 -0.00013 -0.00014 2.24588 A11 2.01847 0.00003 0.00011 0.00008 0.00019 2.01865 A12 2.01870 0.00001 -0.00011 0.00006 -0.00005 2.01865 A13 2.22257 0.00002 -0.00007 0.00011 0.00004 2.22261 A14 2.20179 -0.00010 0.00007 -0.00041 -0.00034 2.20146 A15 1.85882 0.00008 -0.00001 0.00030 0.00030 1.85912 A16 2.25330 -0.00009 -0.00010 -0.00037 -0.00047 2.25283 A17 2.01850 0.00007 0.00002 0.00031 0.00033 2.01883 A18 2.01138 0.00003 0.00009 0.00005 0.00014 2.01152 A19 2.22145 0.00016 0.00020 0.00057 0.00077 2.22222 A20 1.85889 0.00007 0.00005 0.00024 0.00029 1.85918 A21 2.20285 -0.00023 -0.00025 -0.00081 -0.00106 2.20178 A22 2.18467 0.00001 0.00011 -0.00003 0.00008 2.18475 A23 1.89403 -0.00005 0.00006 -0.00033 -0.00026 1.89377 A24 2.20449 0.00004 -0.00018 0.00036 0.00018 2.20467 A25 2.18230 -0.00001 -0.00002 -0.00014 -0.00016 2.18214 A26 1.91884 0.00001 -0.00012 0.00025 0.00013 1.91897 A27 2.18205 0.00000 0.00014 -0.00011 0.00003 2.18207 A28 1.89420 -0.00011 0.00002 -0.00047 -0.00045 1.89374 A29 2.18480 0.00003 -0.00008 0.00007 -0.00001 2.18479 A30 2.20419 0.00008 0.00006 0.00040 0.00046 2.20465 D1 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 D2 -3.14153 0.00000 0.00001 -0.00012 -0.00011 3.14154 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00006 0.00000 0.00001 -0.00013 -0.00012 -0.00006 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -3.14156 0.00000 0.00001 -0.00011 -0.00010 3.14153 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00003 0.00000 0.00001 -0.00010 -0.00009 -0.00006 D9 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D10 -3.14146 -0.00001 0.00003 -0.00038 -0.00035 3.14137 D11 3.14156 0.00000 -0.00001 0.00009 0.00009 -3.14154 D12 0.00009 0.00000 0.00002 -0.00026 -0.00024 -0.00014 D13 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D14 -3.14129 -0.00001 0.00007 -0.00087 -0.00079 3.14110 D15 3.14143 0.00001 -0.00003 0.00040 0.00037 -3.14138 D16 0.00018 -0.00001 0.00004 -0.00052 -0.00047 -0.00029 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -3.14151 0.00000 0.00002 -0.00026 -0.00024 3.14144 D19 3.14154 0.00000 -0.00001 0.00010 0.00009 -3.14155 D20 0.00005 0.00000 0.00001 -0.00016 -0.00015 -0.00010 D21 0.00003 0.00000 0.00001 -0.00005 -0.00005 -0.00001 D22 3.14144 0.00000 -0.00004 0.00045 0.00041 -3.14133 D23 3.14134 0.00001 -0.00006 0.00072 0.00066 -3.14119 D24 -0.00044 0.00002 -0.00010 0.00122 0.00113 0.00068 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D26 -3.14125 -0.00001 0.00008 -0.00099 -0.00091 3.14103 D27 -3.14132 -0.00001 0.00006 -0.00077 -0.00071 3.14116 D28 0.00063 -0.00003 0.00014 -0.00175 -0.00161 -0.00098 D29 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D30 -3.14137 -0.00001 0.00004 -0.00057 -0.00053 3.14129 D31 3.14149 0.00001 -0.00002 0.00029 0.00026 -3.14143 D32 0.00012 0.00000 0.00003 -0.00031 -0.00029 -0.00017 D33 0.00008 0.00000 0.00002 -0.00023 -0.00021 -0.00013 D34 -3.14148 0.00000 0.00003 -0.00031 -0.00028 3.14142 D35 3.14149 0.00000 -0.00002 0.00027 0.00024 -3.14145 D36 -0.00007 0.00000 -0.00001 0.00018 0.00017 0.00010 D37 3.14138 0.00001 -0.00005 0.00060 0.00055 -3.14126 D38 -0.00061 0.00003 -0.00014 0.00168 0.00154 0.00093 D39 0.00015 -0.00001 0.00003 -0.00040 -0.00037 -0.00022 D40 3.14135 0.00001 -0.00006 0.00068 0.00062 -3.14121 D41 0.00031 -0.00001 0.00007 -0.00087 -0.00080 -0.00048 D42 -3.14130 -0.00001 0.00006 -0.00078 -0.00072 3.14116 D43 3.14152 0.00000 -0.00002 0.00021 0.00020 -3.14147 D44 -0.00010 0.00000 -0.00003 0.00030 0.00027 0.00017 Item Value Threshold Converged? Maximum Force 0.000378 0.000015 NO RMS Force 0.000068 0.000010 NO Maximum Displacement 0.002618 0.000060 NO RMS Displacement 0.000525 0.000040 NO Predicted change in Energy=-9.130319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394784 1.028754 0.000233 2 6 0 0.003126 1.025143 -0.000568 3 6 0 0.879230 2.114248 -0.000556 4 6 0 -2.287298 2.104535 0.001227 5 6 0 0.587287 3.475123 0.000231 6 6 0 -2.005271 3.473637 0.001686 7 6 0 -0.770063 4.114949 0.001293 8 1 0 -1.858864 0.044058 0.000050 9 1 0 0.471427 0.043905 -0.001227 10 1 0 1.940382 1.866740 -0.001065 11 1 0 -3.342177 1.841126 0.001648 12 1 0 -2.871931 4.134102 0.002323 13 6 0 1.523204 4.523440 0.000746 14 1 0 2.598952 4.399340 0.000611 15 6 0 0.826650 5.742780 0.000737 16 1 0 1.288950 6.723654 0.000785 17 6 0 -0.557130 5.504047 0.001454 18 1 0 -1.337482 6.254843 0.001992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397915 0.000000 3 C 2.519809 1.397751 0.000000 4 C 1.397815 2.532021 3.166543 0.000000 5 C 3.148544 2.518660 1.391838 3.184612 0.000000 6 C 2.519950 3.166826 3.188776 1.397849 2.592559 7 C 3.148790 3.185079 2.592870 2.518684 1.500592 8 H 1.088576 2.104646 3.432615 2.104548 4.213771 9 H 2.110136 1.087260 2.110124 3.443365 3.433174 10 H 3.438830 2.112167 1.089635 4.234363 2.101848 11 H 2.110045 3.443383 4.230234 1.087269 4.255660 12 H 3.438772 4.234571 4.260402 2.112094 3.521427 13 C 4.552744 3.814279 2.493775 4.513427 1.405314 14 H 5.225971 4.257173 2.859911 5.398293 2.213814 15 C 5.211219 4.788977 3.628914 4.788893 2.280255 16 H 6.295578 5.841778 4.627580 5.841730 3.323444 17 C 4.553011 4.513809 3.681559 3.814468 2.329425 18 H 5.226404 5.398797 4.696632 4.257607 3.381062 6 7 8 9 10 6 C 0.000000 7 C 1.391769 0.000000 8 H 3.432703 4.213982 0.000000 9 H 4.230497 4.256137 2.330291 0.000000 10 H 4.260318 3.521500 4.213839 2.341059 0.000000 11 H 2.110073 3.433081 2.330166 4.215873 5.282622 12 H 1.089639 2.101956 4.213641 5.282780 5.319709 13 C 3.681334 2.329364 5.612775 4.601356 2.689256 14 H 4.696360 3.380997 6.232223 4.847286 2.616826 15 C 3.628882 2.280203 6.299795 5.709936 4.032877 16 H 4.627581 3.323383 7.384154 6.729591 4.900406 17 C 2.493928 1.405323 5.613020 5.556176 4.412208 18 H 2.860254 2.213846 6.232632 6.468997 5.477213 11 12 13 14 15 11 H 0.000000 12 H 2.340699 0.000000 13 C 5.555784 4.412346 0.000000 14 H 6.468498 5.477309 1.082883 0.000000 15 C 5.709818 4.033280 1.404271 2.223935 0.000000 16 H 6.729518 4.900889 2.212649 2.668059 1.084359 17 C 4.601465 2.689806 2.299864 3.343835 1.404222 18 H 4.847649 2.617648 3.343842 4.351828 2.223888 16 17 18 16 H 0.000000 17 C 2.212566 0.000000 18 H 2.667945 1.082887 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503425 0.000111 0.000034 2 6 0 1.910868 -1.266002 0.000167 3 6 0 0.552228 -1.594338 0.000164 4 6 0 1.910667 1.266019 -0.000111 5 6 0 -0.554411 -0.750202 0.000051 6 6 0 0.551946 1.594438 -0.000167 7 6 0 -0.554672 0.750390 -0.000112 8 1 0 3.592001 0.000223 0.000052 9 1 0 2.598912 -2.107864 0.000217 10 1 0 0.323839 -2.659769 0.000070 11 1 0 2.598566 2.108009 -0.000132 12 1 0 0.323870 2.659940 -0.000131 13 6 0 -1.901647 -1.150030 -0.000499 14 1 0 -2.247894 -2.176065 -0.000925 15 6 0 -2.707794 -0.000203 0.000321 16 1 0 -3.792153 -0.000335 0.000438 17 6 0 -1.902032 1.149834 0.000171 18 1 0 -2.248610 2.175763 0.000300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8474708 1.2515011 0.8693919 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4163035928 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.850838300 A.U. after 11 cycles NFock= 11 Conv=0.62D-09 -V/T= 2.0099 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 0.000023671 -0.000049775 -0.000002086 2 6 -0.000026945 -0.000064953 -0.000004329 3 6 0.000100015 0.000019269 0.000022234 4 6 -0.000077331 0.000010372 -0.000000462 5 6 -0.000127327 0.000077403 0.000092920 6 6 -0.000098043 0.000046799 -0.000010233 7 6 0.000157286 -0.000118572 -0.000055382 8 1 0.000016255 0.000030420 0.000000434 9 1 -0.000013383 0.000026510 -0.000001861 10 1 -0.000042906 -0.000002926 -0.000005983 11 1 0.000034183 -0.000000121 0.000001476 12 1 0.000039663 -0.000018012 0.000007801 13 6 0.000037601 0.000042506 -0.000094255 14 1 -0.000017833 -0.000007625 -0.000013823 15 6 -0.000001239 -0.000026148 0.000083956 16 1 0.000003843 -0.000000385 -0.000002361 17 6 -0.000013137 0.000059456 -0.000014772 18 1 0.000005626 -0.000024218 -0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157286 RMS 0.000051215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102461 RMS 0.000021780 Search for a local minimum. Step number 6 out of a maximum of 103 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= -8.69D-07 DEPred=-9.13D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 4.37D-03 DXMaxT set to 4.19D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01533 0.01663 0.01804 0.01823 0.01869 Eigenvalues --- 0.02044 0.02047 0.02133 0.02236 0.02245 Eigenvalues --- 0.02263 0.02275 0.02403 0.02415 0.02505 Eigenvalues --- 0.11486 0.15056 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16015 0.16023 0.18022 0.20411 Eigenvalues --- 0.22072 0.22144 0.22770 0.24156 0.25626 Eigenvalues --- 0.28287 0.32616 0.32644 0.32716 0.32769 Eigenvalues --- 0.34760 0.35052 0.35083 0.35707 0.36426 Eigenvalues --- 0.41538 0.42330 0.42853 0.44307 0.45975 Eigenvalues --- 0.51426 0.51973 0.55672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.20933214D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85381 0.20260 -0.05641 Iteration 1 RMS(Cart)= 0.00041677 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 0.00000 0.00007 -0.00011 -0.00004 2.64164 R2 2.64149 0.00004 -0.00011 0.00014 0.00003 2.64152 R3 2.05711 -0.00003 0.00007 -0.00008 -0.00001 2.05710 R4 2.64137 0.00005 -0.00011 0.00019 0.00008 2.64145 R5 2.05462 -0.00003 0.00007 -0.00004 0.00002 2.05465 R6 2.63019 0.00002 0.00008 -0.00014 -0.00006 2.63013 R7 2.05911 -0.00004 0.00008 -0.00011 -0.00003 2.05908 R8 2.64155 0.00001 0.00006 -0.00008 -0.00002 2.64153 R9 2.05464 -0.00003 0.00007 -0.00006 0.00001 2.05465 R10 2.83571 -0.00010 0.00008 -0.00063 -0.00054 2.83517 R11 2.65566 0.00003 0.00009 0.00001 0.00010 2.65576 R12 2.63006 0.00005 -0.00007 0.00013 0.00006 2.63012 R13 2.05912 -0.00004 0.00008 -0.00012 -0.00004 2.05908 R14 2.65568 0.00003 0.00013 0.00007 0.00020 2.65587 R15 2.04635 -0.00002 0.00001 -0.00002 -0.00002 2.04634 R16 2.65369 -0.00002 0.00012 -0.00010 0.00002 2.65371 R17 2.04914 0.00000 0.00003 -0.00002 0.00001 2.04915 R18 2.65359 0.00000 -0.00002 0.00002 0.00000 2.65359 R19 2.04636 -0.00002 0.00002 -0.00005 -0.00003 2.04633 A1 2.26594 0.00001 -0.00002 0.00004 0.00003 2.26596 A2 2.00863 -0.00001 -0.00001 -0.00005 -0.00005 2.00858 A3 2.00862 0.00000 0.00002 0.00000 0.00003 2.00864 A4 2.24565 0.00001 0.00001 0.00010 0.00011 2.24575 A5 2.01867 0.00000 -0.00003 -0.00004 -0.00007 2.01860 A6 2.01887 0.00000 0.00002 -0.00006 -0.00004 2.01883 A7 2.25284 -0.00001 0.00003 -0.00020 -0.00017 2.25266 A8 2.01908 -0.00001 0.00002 -0.00004 -0.00002 2.01906 A9 2.01127 0.00002 -0.00005 0.00024 0.00019 2.01146 A10 2.24588 -0.00002 0.00002 -0.00013 -0.00011 2.24578 A11 2.01865 0.00000 0.00002 0.00001 0.00002 2.01868 A12 2.01865 0.00002 -0.00004 0.00012 0.00008 2.01873 A13 2.22261 -0.00001 -0.00003 0.00003 -0.00001 2.22260 A14 2.20146 -0.00001 0.00008 -0.00019 -0.00011 2.20135 A15 1.85912 0.00002 -0.00005 0.00016 0.00011 1.85923 A16 2.25283 -0.00002 0.00002 -0.00019 -0.00016 2.25267 A17 2.01883 0.00002 -0.00004 0.00020 0.00016 2.01899 A18 2.01152 0.00000 0.00002 -0.00001 0.00000 2.01152 A19 2.22222 0.00005 -0.00003 0.00034 0.00031 2.22253 A20 1.85918 0.00000 -0.00002 0.00009 0.00007 1.85925 A21 2.20178 -0.00005 0.00005 -0.00043 -0.00039 2.20140 A22 2.18475 -0.00001 0.00004 -0.00006 -0.00003 2.18473 A23 1.89377 -0.00001 0.00007 -0.00015 -0.00008 1.89368 A24 2.20467 0.00001 -0.00010 0.00021 0.00011 2.20478 A25 2.18214 0.00000 0.00002 -0.00004 -0.00002 2.18212 A26 1.91897 -0.00001 -0.00007 0.00007 0.00000 1.91897 A27 2.18207 0.00001 0.00006 -0.00003 0.00003 2.18210 A28 1.89374 0.00000 0.00007 -0.00017 -0.00009 1.89365 A29 2.18479 -0.00001 -0.00003 -0.00003 -0.00006 2.18473 A30 2.20465 0.00002 -0.00004 0.00019 0.00015 2.20481 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 3.14154 0.00000 0.00002 0.00007 0.00009 -3.14156 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 -0.00006 0.00000 0.00002 0.00008 0.00010 0.00004 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14153 0.00000 0.00002 0.00008 0.00010 -3.14156 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00006 0.00000 0.00002 0.00008 0.00009 0.00003 D9 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 D10 3.14137 0.00001 0.00006 0.00028 0.00034 -3.14147 D11 -3.14154 0.00000 -0.00002 -0.00007 -0.00009 3.14156 D12 -0.00014 0.00001 0.00004 0.00018 0.00022 0.00008 D13 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 D14 3.14110 0.00002 0.00015 0.00062 0.00077 -3.14131 D15 -3.14138 -0.00001 -0.00007 -0.00027 -0.00034 3.14146 D16 -0.00029 0.00001 0.00009 0.00037 0.00046 0.00017 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 3.14144 0.00001 0.00004 0.00020 0.00024 -3.14151 D19 -3.14155 0.00000 -0.00002 -0.00006 -0.00008 3.14156 D20 -0.00010 0.00000 0.00003 0.00012 0.00015 0.00005 D21 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D22 -3.14133 -0.00001 -0.00008 -0.00033 -0.00040 3.14145 D23 -3.14119 -0.00002 -0.00012 -0.00052 -0.00064 3.14136 D24 0.00068 -0.00003 -0.00021 -0.00087 -0.00108 -0.00039 D25 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D26 3.14103 0.00002 0.00017 0.00071 0.00088 -3.14127 D27 3.14116 0.00002 0.00013 0.00056 0.00069 -3.14134 D28 -0.00098 0.00004 0.00030 0.00125 0.00154 0.00056 D29 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 D30 3.14129 0.00001 0.00010 0.00039 0.00049 -3.14141 D31 -3.14143 -0.00001 -0.00005 -0.00021 -0.00025 3.14150 D32 -0.00017 0.00000 0.00005 0.00021 0.00026 0.00010 D33 -0.00013 0.00000 0.00004 0.00016 0.00020 0.00007 D34 3.14142 0.00001 0.00005 0.00022 0.00028 -3.14149 D35 -3.14145 -0.00001 -0.00004 -0.00019 -0.00023 3.14150 D36 0.00010 0.00000 -0.00003 -0.00012 -0.00015 -0.00006 D37 -3.14126 -0.00001 -0.00010 -0.00042 -0.00052 3.14140 D38 0.00093 -0.00004 -0.00028 -0.00119 -0.00148 -0.00054 D39 -0.00022 0.00001 0.00007 0.00028 0.00034 0.00012 D40 -3.14121 -0.00002 -0.00012 -0.00049 -0.00061 3.14137 D41 -0.00048 0.00002 0.00015 0.00062 0.00077 0.00028 D42 3.14116 0.00002 0.00013 0.00055 0.00069 -3.14134 D43 -3.14147 0.00000 -0.00004 -0.00015 -0.00019 3.14152 D44 0.00017 -0.00001 -0.00005 -0.00022 -0.00027 -0.00010 Item Value Threshold Converged? Maximum Force 0.000102 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.002549 0.000060 NO RMS Displacement 0.000417 0.000040 NO Predicted change in Energy=-2.395403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394796 1.028832 0.000293 2 6 0 0.003093 1.025248 -0.000252 3 6 0 0.879318 2.114309 -0.000228 4 6 0 -2.287369 2.104584 0.001008 5 6 0 0.587267 3.475130 0.000355 6 6 0 -2.005262 3.473661 0.001361 7 6 0 -0.769881 4.114711 0.001092 8 1 0 -1.858804 0.044106 0.000140 9 1 0 0.471352 0.043976 -0.000806 10 1 0 1.940428 1.866692 -0.000845 11 1 0 -3.342249 1.841151 0.001365 12 1 0 -2.871759 4.134305 0.002006 13 6 0 1.523239 4.523465 0.000025 14 1 0 2.598973 4.399312 -0.000738 15 6 0 0.826605 5.742770 0.001262 16 1 0 1.288871 6.723666 0.001498 17 6 0 -0.557156 5.503946 0.001685 18 1 0 -1.337661 6.254559 0.002381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397893 0.000000 3 C 2.519892 1.397793 0.000000 4 C 1.397830 2.532031 3.166703 0.000000 5 C 3.148483 2.518567 1.391807 3.184639 0.000000 6 C 2.519893 3.166736 3.188832 1.397840 2.592530 7 C 3.148518 3.184693 2.592580 2.518607 1.500305 8 H 1.088572 2.104590 3.432645 2.104576 4.213690 9 H 2.110083 1.087273 2.110146 3.443349 3.433111 10 H 3.438856 2.112178 1.089618 4.234485 2.101932 11 H 2.110079 3.443401 4.230396 1.087276 4.255700 12 H 3.438806 4.234502 4.260396 2.112174 3.521275 13 C 4.552734 3.814232 2.493726 4.513504 1.405365 14 H 5.225928 4.257100 2.859800 5.398344 2.213838 15 C 5.211126 4.788861 3.628845 4.788866 2.280236 16 H 6.295490 5.841677 4.627517 5.841696 3.323438 17 C 4.552832 4.513603 3.681454 3.814354 2.329334 18 H 5.226039 5.398455 4.696454 4.257257 3.380914 6 7 8 9 10 6 C 0.000000 7 C 1.391801 0.000000 8 H 3.432681 4.213737 0.000000 9 H 4.230409 4.255766 2.330156 0.000000 10 H 4.260378 3.521274 4.213785 2.341042 0.000000 11 H 2.110124 3.433097 2.330232 4.215850 5.282739 12 H 1.089618 2.101969 4.213764 5.282725 5.319701 13 C 3.681360 2.329267 5.612742 4.601336 2.689329 14 H 4.696362 3.380855 6.232142 4.847239 2.616839 15 C 3.628819 2.280208 6.299698 5.709857 4.032938 16 H 4.627509 3.323418 7.384063 6.729532 4.900482 17 C 2.493806 1.405427 5.612855 5.555997 4.412204 18 H 2.859910 2.213894 6.232280 6.468684 5.477157 11 12 13 14 15 11 H 0.000000 12 H 2.340923 0.000000 13 C 5.555879 4.412194 0.000000 14 H 6.468564 5.477148 1.082875 0.000000 15 C 5.709814 4.032996 1.404281 2.223999 0.000000 16 H 6.729504 4.900575 2.212649 2.668144 1.084364 17 C 4.601392 2.689480 2.299867 3.343856 1.404219 18 H 4.847324 2.617047 3.343866 4.351901 2.223955 16 17 18 16 H 0.000000 17 C 2.212585 0.000000 18 H 2.668095 1.082871 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503363 0.000044 -0.000023 2 6 0 1.910731 -1.266010 -0.000092 3 6 0 0.552063 -1.594411 -0.000091 4 6 0 1.910715 1.266021 0.000060 5 6 0 -0.554440 -0.750148 -0.000032 6 6 0 0.551999 1.594421 0.000099 7 6 0 -0.554495 0.750157 0.000067 8 1 0 3.591935 0.000028 -0.000038 9 1 0 2.598783 -2.107880 -0.000115 10 1 0 0.323740 -2.659838 -0.000033 11 1 0 2.598677 2.107970 0.000066 12 1 0 0.323742 2.659863 0.000083 13 6 0 -1.901735 -1.149955 0.000283 14 1 0 -2.247977 -2.175984 0.000527 15 6 0 -2.707763 -0.000031 -0.000188 16 1 0 -3.792128 -0.000072 -0.000257 17 6 0 -1.901871 1.149912 -0.000094 18 1 0 -2.248170 2.175917 -0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8475107 1.2515603 0.8694242 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4222154289 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.850838422 A.U. after 10 cycles NFock= 10 Conv=0.43D-09 -V/T= 2.0099 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 0.000008672 -0.000039541 0.000001147 2 6 0.000016139 -0.000074910 0.000002423 3 6 0.000044578 -0.000027826 -0.000012790 4 6 -0.000085942 0.000003465 0.000000378 5 6 0.000021807 0.000048756 -0.000053877 6 6 -0.000040407 0.000014194 0.000005931 7 6 0.000000067 0.000048011 0.000031923 8 1 0.000011232 0.000030175 -0.000000312 9 1 -0.000014571 0.000033234 0.000001232 10 1 -0.000034159 0.000004884 0.000003528 11 1 0.000038376 0.000001986 -0.000000993 12 1 0.000029468 -0.000017982 -0.000004396 13 6 -0.000005434 0.000033678 0.000054527 14 1 -0.000014432 -0.000002644 0.000008031 15 6 0.000012108 -0.000016642 -0.000048772 16 1 0.000001146 -0.000001814 0.000001368 17 6 0.000006302 -0.000024421 0.000008721 18 1 0.000005052 -0.000012605 0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085942 RMS 0.000028272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051436 RMS 0.000014248 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.22D-07 DEPred=-2.40D-07 R= 5.09D-01 Trust test= 5.09D-01 RLast= 3.48D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.01556 0.01663 0.01807 0.01824 0.01870 Eigenvalues --- 0.02044 0.02053 0.02133 0.02245 0.02254 Eigenvalues --- 0.02269 0.02275 0.02409 0.02502 0.03965 Eigenvalues --- 0.11273 0.14025 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16017 0.16031 0.17811 0.20524 Eigenvalues --- 0.22105 0.22149 0.23002 0.24151 0.25228 Eigenvalues --- 0.28558 0.32619 0.32644 0.32720 0.32769 Eigenvalues --- 0.34590 0.35056 0.35085 0.35599 0.35974 Eigenvalues --- 0.41155 0.41669 0.42359 0.43414 0.45981 Eigenvalues --- 0.51562 0.51971 0.55598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.78429154D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75620 0.29673 -0.08237 0.02944 Iteration 1 RMS(Cart)= 0.00015357 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 0.00001 -0.00003 0.00001 -0.00001 2.64162 R2 2.64152 0.00004 0.00005 0.00005 0.00010 2.64162 R3 2.05710 -0.00003 -0.00004 -0.00004 -0.00008 2.05702 R4 2.64145 0.00003 0.00004 0.00005 0.00009 2.64153 R5 2.05465 -0.00004 -0.00005 -0.00005 -0.00010 2.05455 R6 2.63013 0.00005 -0.00002 0.00008 0.00006 2.63020 R7 2.05908 -0.00003 -0.00004 -0.00005 -0.00009 2.05899 R8 2.64153 0.00002 -0.00003 0.00003 0.00000 2.64153 R9 2.05465 -0.00004 -0.00005 -0.00005 -0.00010 2.05455 R10 2.83517 0.00001 0.00012 -0.00009 0.00003 2.83520 R11 2.65576 0.00000 -0.00007 0.00012 0.00005 2.65581 R12 2.63012 0.00003 0.00003 0.00006 0.00009 2.63022 R13 2.05908 -0.00003 -0.00003 -0.00006 -0.00009 2.05899 R14 2.65587 -0.00003 -0.00013 0.00005 -0.00008 2.65580 R15 2.04634 -0.00001 0.00000 -0.00003 -0.00004 2.04630 R16 2.65371 -0.00003 -0.00008 -0.00001 -0.00008 2.65362 R17 2.04915 0.00000 -0.00002 0.00002 0.00000 2.04915 R18 2.65359 0.00000 0.00002 0.00002 0.00003 2.65362 R19 2.04633 -0.00001 0.00000 -0.00003 -0.00003 2.04630 A1 2.26596 0.00001 0.00000 0.00005 0.00005 2.26601 A2 2.00858 0.00000 0.00002 -0.00002 0.00000 2.00858 A3 2.00864 -0.00001 -0.00002 -0.00003 -0.00005 2.00859 A4 2.24575 -0.00001 -0.00004 0.00000 -0.00004 2.24571 A5 2.01860 0.00001 0.00004 0.00000 0.00004 2.01864 A6 2.01883 0.00000 0.00000 0.00000 0.00000 2.01884 A7 2.25266 0.00001 0.00004 -0.00001 0.00003 2.25269 A8 2.01906 -0.00001 -0.00001 -0.00003 -0.00004 2.01902 A9 2.01146 0.00000 -0.00003 0.00004 0.00001 2.01147 A10 2.24578 -0.00001 0.00002 -0.00006 -0.00005 2.24573 A11 2.01868 0.00000 -0.00002 -0.00001 -0.00003 2.01864 A12 2.01873 0.00001 0.00000 0.00008 0.00008 2.01881 A13 2.22260 -0.00001 0.00002 -0.00005 -0.00003 2.22258 A14 2.20135 0.00001 -0.00001 0.00004 0.00004 2.20139 A15 1.85923 0.00000 -0.00001 0.00000 -0.00001 1.85922 A16 2.25267 0.00001 0.00004 -0.00001 0.00003 2.25269 A17 2.01899 0.00000 -0.00003 0.00004 0.00002 2.01901 A18 2.01152 -0.00001 -0.00001 -0.00003 -0.00004 2.01148 A19 2.22253 0.00000 -0.00008 0.00008 0.00000 2.22254 A20 1.85925 -0.00001 -0.00001 -0.00002 -0.00003 1.85922 A21 2.20140 0.00001 0.00009 -0.00006 0.00003 2.20143 A22 2.18473 -0.00001 -0.00001 -0.00003 -0.00004 2.18468 A23 1.89368 0.00000 -0.00001 0.00002 0.00002 1.89370 A24 2.20478 0.00000 0.00002 0.00001 0.00003 2.20481 A25 2.18212 0.00000 0.00000 0.00001 0.00002 2.18213 A26 1.91897 0.00000 0.00004 -0.00006 -0.00003 1.91894 A27 2.18210 0.00000 -0.00004 0.00005 0.00001 2.18212 A28 1.89365 0.00001 0.00000 0.00006 0.00006 1.89370 A29 2.18473 -0.00001 0.00003 -0.00008 -0.00005 2.18468 A30 2.20481 0.00000 -0.00003 0.00002 -0.00001 2.20480 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00000 D9 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D10 -3.14147 0.00000 -0.00011 -0.00002 -0.00013 3.14159 D11 3.14156 0.00000 0.00003 0.00001 0.00003 -3.14159 D12 0.00008 0.00000 -0.00007 -0.00001 -0.00008 0.00000 D13 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D14 -3.14131 -0.00001 -0.00025 -0.00004 -0.00029 3.14159 D15 3.14146 0.00001 0.00011 0.00002 0.00013 -3.14159 D16 0.00017 -0.00001 -0.00015 -0.00003 -0.00017 0.00000 D17 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D18 -3.14151 0.00000 -0.00008 -0.00001 -0.00009 3.14159 D19 3.14156 0.00000 0.00003 0.00001 0.00003 3.14159 D20 0.00005 0.00000 -0.00005 -0.00001 -0.00005 0.00000 D21 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 D22 3.14145 0.00000 0.00013 0.00002 0.00015 -3.14159 D23 3.14136 0.00001 0.00020 0.00003 0.00024 -3.14159 D24 -0.00039 0.00002 0.00034 0.00006 0.00040 0.00001 D25 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D26 -3.14127 -0.00001 -0.00028 -0.00005 -0.00033 3.14158 D27 -3.14134 -0.00001 -0.00022 -0.00004 -0.00026 3.14159 D28 0.00056 -0.00002 -0.00049 -0.00009 -0.00058 -0.00001 D29 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D30 -3.14141 -0.00001 -0.00016 -0.00003 -0.00018 3.14159 D31 3.14150 0.00000 0.00008 0.00001 0.00009 -3.14159 D32 0.00010 0.00000 -0.00009 -0.00001 -0.00010 0.00000 D33 0.00007 0.00000 -0.00006 -0.00001 -0.00007 0.00000 D34 -3.14149 0.00000 -0.00009 -0.00001 -0.00010 3.14159 D35 3.14150 0.00000 0.00007 0.00002 0.00009 -3.14159 D36 -0.00006 0.00000 0.00005 0.00001 0.00006 0.00000 D37 3.14140 0.00001 0.00017 0.00003 0.00020 -3.14159 D38 -0.00054 0.00002 0.00047 0.00009 0.00056 0.00002 D39 0.00012 0.00000 -0.00011 -0.00002 -0.00013 0.00000 D40 3.14137 0.00001 0.00019 0.00004 0.00023 -3.14159 D41 0.00028 -0.00001 -0.00024 -0.00005 -0.00029 -0.00001 D42 -3.14134 -0.00001 -0.00022 -0.00004 -0.00026 3.14158 D43 3.14152 0.00000 0.00006 0.00001 0.00007 -3.14159 D44 -0.00010 0.00000 0.00009 0.00002 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000950 0.000060 NO RMS Displacement 0.000154 0.000040 NO Predicted change in Energy=-5.079507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394796 1.028812 0.000269 2 6 0 0.003087 1.025192 -0.000369 3 6 0 0.879326 2.114302 -0.000349 4 6 0 -2.287432 2.104581 0.001088 5 6 0 0.587290 3.475160 0.000307 6 6 0 -2.005301 3.473652 0.001484 7 6 0 -0.769880 4.114733 0.001168 8 1 0 -1.858811 0.044138 0.000102 9 1 0 0.471336 0.043971 -0.000959 10 1 0 1.940381 1.866665 -0.000924 11 1 0 -3.342245 1.841097 0.001467 12 1 0 -2.871736 4.134297 0.002129 13 6 0 1.523259 4.523535 0.000293 14 1 0 2.598971 4.399358 -0.000236 15 6 0 0.826641 5.742798 0.001062 16 1 0 1.288887 6.723705 0.001227 17 6 0 -0.557129 5.503923 0.001601 18 1 0 -1.337639 6.254506 0.002241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397887 0.000000 3 C 2.519904 1.397839 0.000000 4 C 1.397884 2.532106 3.166773 0.000000 5 C 3.148536 2.518658 1.391841 3.184731 0.000000 6 C 2.519913 3.166793 3.188872 1.397839 2.592591 7 C 3.148560 3.184768 2.592607 2.518665 1.500322 8 H 1.088528 2.104550 3.432633 2.104553 4.213706 9 H 2.110062 1.087222 2.110148 3.443388 3.433148 10 H 3.438808 2.112152 1.089570 4.234503 2.101931 11 H 2.110064 3.443392 4.230403 1.087223 4.255750 12 H 3.438807 4.234518 4.260382 2.112145 3.521267 13 C 4.552816 3.814358 2.493803 4.513613 1.405393 14 H 5.225969 4.257183 2.859836 5.398420 2.213821 15 C 5.211185 4.788951 3.628879 4.788953 2.280235 16 H 6.295551 5.841775 4.627563 5.841777 3.323444 17 C 4.552835 4.513632 3.681432 3.814377 2.329286 18 H 5.226007 5.398451 4.696406 4.257227 3.380846 6 7 8 9 10 6 C 0.000000 7 C 1.391851 0.000000 8 H 3.432642 4.213730 0.000000 9 H 4.230419 4.255788 2.330147 0.000000 10 H 4.260378 3.521269 4.213723 2.341006 0.000000 11 H 2.110132 3.433145 2.330159 4.215812 5.282689 12 H 1.089570 2.101947 4.213719 5.282699 5.319646 13 C 3.681438 2.329294 5.612788 4.601417 2.689414 14 H 4.696408 3.380854 6.232155 4.847291 2.616921 15 C 3.628900 2.280236 6.299713 5.709893 4.032968 16 H 4.627582 3.323440 7.384079 6.729579 4.900539 17 C 2.493833 1.405387 5.612810 5.555972 4.412166 18 H 2.859881 2.213815 6.232198 6.468628 5.477096 11 12 13 14 15 11 H 0.000000 12 H 2.340971 0.000000 13 C 5.555953 4.412198 0.000000 14 H 6.468597 5.477125 1.082855 0.000000 15 C 5.709894 4.033023 1.404237 2.223957 0.000000 16 H 6.729580 4.900594 2.212618 2.668129 1.084366 17 C 4.601431 2.689476 2.299822 3.343805 1.404237 18 H 4.847331 2.617009 3.343801 4.351837 2.223951 16 17 18 16 H 0.000000 17 C 2.212610 0.000000 18 H 2.668106 1.082853 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503384 -0.000003 0.000000 2 6 0 1.910768 -1.266057 0.000003 3 6 0 0.552045 -1.594429 0.000003 4 6 0 1.910766 1.266048 -0.000002 5 6 0 -0.554486 -0.750148 0.000000 6 6 0 0.552049 1.594443 -0.000002 7 6 0 -0.554502 0.750173 -0.000001 8 1 0 3.591912 -0.000006 0.000000 9 1 0 2.598766 -2.107907 0.000005 10 1 0 0.323748 -2.659813 0.000002 11 1 0 2.598758 2.107905 -0.000004 12 1 0 0.323781 2.659833 -0.000001 13 6 0 -1.901821 -1.149916 -0.000008 14 1 0 -2.248047 -2.175929 -0.000015 15 6 0 -2.707801 -0.000013 0.000005 16 1 0 -3.792167 -0.000015 0.000007 17 6 0 -1.901843 1.149905 0.000002 18 1 0 -2.248097 2.175907 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8474766 1.2515232 0.8694031 Standard basis: 6-31G(d,p) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4187405264 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 190 RedAO= T EigKep= 7.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=168242845. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.850838475 A.U. after 10 cycles NFock= 10 Conv=0.41D-09 -V/T= 2.0099 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 0.000003737 0.000000297 -0.000000011 2 6 0.000003489 -0.000008286 -0.000000085 3 6 0.000001194 -0.000005849 0.000000341 4 6 -0.000013363 0.000001054 -0.000000034 5 6 0.000017613 0.000013603 0.000001244 6 6 0.000000867 0.000002195 -0.000000120 7 6 -0.000003937 0.000011240 -0.000000584 8 1 0.000000036 0.000001664 0.000000003 9 1 -0.000001333 0.000003718 -0.000000014 10 1 -0.000001793 0.000000678 -0.000000066 11 1 0.000004504 -0.000000418 -0.000000006 12 1 0.000002318 -0.000000049 0.000000132 13 6 -0.000006604 -0.000001611 -0.000001520 14 1 -0.000000151 -0.000001967 -0.000000197 15 6 -0.000002507 -0.000007740 0.000001467 16 1 -0.000000720 -0.000003029 -0.000000047 17 6 -0.000000517 -0.000005078 -0.000000415 18 1 -0.000002834 -0.000000424 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017613 RMS 0.000004650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012703 RMS 0.000002672 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.30D-08 DEPred=-5.08D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.31D-03 DXMaxT set to 4.19D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.01556 0.01663 0.01807 0.01824 0.01870 Eigenvalues --- 0.02044 0.02053 0.02133 0.02245 0.02254 Eigenvalues --- 0.02269 0.02275 0.02409 0.02502 0.04108 Eigenvalues --- 0.11691 0.14101 0.15967 0.16000 0.16000 Eigenvalues --- 0.16002 0.16019 0.16032 0.18333 0.20586 Eigenvalues --- 0.21749 0.22114 0.23184 0.24198 0.25438 Eigenvalues --- 0.28725 0.32607 0.32644 0.32703 0.32769 Eigenvalues --- 0.34199 0.35059 0.35097 0.35394 0.36282 Eigenvalues --- 0.41029 0.41648 0.42409 0.44118 0.46559 Eigenvalues --- 0.51435 0.52233 0.53916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95955 0.03690 0.00438 -0.00749 0.00667 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64162 0.00000 -0.00001 0.00001 0.00001 2.64163 R2 2.64162 0.00000 0.00001 0.00000 0.00001 2.64163 R3 2.05702 0.00000 -0.00001 0.00000 0.00000 2.05701 R4 2.64153 0.00000 0.00001 -0.00001 0.00000 2.64153 R5 2.05455 0.00000 -0.00001 0.00000 -0.00001 2.05454 R6 2.63020 0.00001 -0.00001 0.00002 0.00002 2.63021 R7 2.05899 0.00000 -0.00001 0.00000 -0.00001 2.05898 R8 2.64153 0.00000 -0.00001 0.00001 0.00000 2.64154 R9 2.05455 0.00000 -0.00001 0.00000 -0.00001 2.05454 R10 2.83520 0.00001 0.00001 0.00001 0.00003 2.83522 R11 2.65581 -0.00001 -0.00001 -0.00002 -0.00003 2.65577 R12 2.63022 0.00000 0.00001 -0.00001 0.00000 2.63021 R13 2.05899 0.00000 -0.00001 0.00000 -0.00001 2.05898 R14 2.65580 -0.00001 -0.00002 0.00000 -0.00002 2.65577 R15 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R16 2.65362 0.00000 -0.00002 0.00001 -0.00001 2.65362 R17 2.04915 0.00000 0.00000 0.00000 -0.00001 2.04915 R18 2.65362 0.00000 0.00000 -0.00001 -0.00001 2.65362 R19 2.04630 0.00000 0.00000 0.00001 0.00000 2.04630 A1 2.26601 0.00000 0.00000 0.00002 0.00002 2.26603 A2 2.00858 0.00000 0.00000 -0.00001 -0.00001 2.00858 A3 2.00859 0.00000 0.00000 -0.00001 -0.00001 2.00858 A4 2.24571 0.00000 -0.00001 0.00000 -0.00001 2.24571 A5 2.01864 0.00000 0.00001 0.00000 0.00001 2.01864 A6 2.01884 0.00000 0.00000 0.00000 0.00000 2.01884 A7 2.25269 0.00000 0.00000 0.00000 0.00000 2.25270 A8 2.01902 0.00000 0.00000 0.00000 0.00000 2.01902 A9 2.01147 0.00000 0.00000 0.00000 0.00000 2.01147 A10 2.24573 0.00000 0.00000 -0.00002 -0.00002 2.24572 A11 2.01864 0.00000 0.00000 0.00000 0.00000 2.01864 A12 2.01881 0.00000 0.00000 0.00002 0.00002 2.01883 A13 2.22258 0.00000 0.00000 -0.00002 -0.00001 2.22256 A14 2.20139 0.00000 -0.00001 0.00002 0.00001 2.20140 A15 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A16 2.25269 0.00000 0.00000 0.00000 0.00000 2.25270 A17 2.01901 0.00000 0.00000 0.00001 0.00001 2.01902 A18 2.01148 0.00000 0.00000 -0.00001 -0.00001 2.01147 A19 2.22254 0.00000 -0.00001 0.00002 0.00001 2.22255 A20 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A21 2.20143 0.00000 0.00001 -0.00002 -0.00001 2.20142 A22 2.18468 0.00000 0.00000 0.00000 -0.00001 2.18467 A23 1.89370 0.00000 0.00000 0.00000 -0.00001 1.89369 A24 2.20481 0.00000 0.00001 0.00001 0.00001 2.20482 A25 2.18213 0.00000 0.00000 -0.00001 -0.00001 2.18212 A26 1.91894 0.00000 0.00001 0.00001 0.00002 1.91895 A27 2.18212 0.00000 -0.00001 0.00000 0.00000 2.18211 A28 1.89370 0.00000 0.00000 -0.00001 -0.00001 1.89369 A29 2.18468 0.00000 0.00001 -0.00001 -0.00001 2.18467 A30 2.20480 0.00000 0.00000 0.00002 0.00002 2.20482 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.038334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3979 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3978 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3918 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3978 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R10 R(5,7) 1.5003 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4054 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3919 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R14 R(7,17) 1.4054 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0829 -DE/DX = 0.0 ! ! R16 R(13,15) 1.4042 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0844 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4042 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,4) 129.8331 -DE/DX = 0.0 ! ! A2 A(2,1,8) 115.0832 -DE/DX = 0.0 ! ! A3 A(4,1,8) 115.0837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.6699 -DE/DX = 0.0 ! ! A5 A(1,2,9) 115.6593 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.6707 -DE/DX = 0.0 ! ! A7 A(2,3,5) 129.0699 -DE/DX = 0.0 ! ! A8 A(2,3,10) 115.6813 -DE/DX = 0.0 ! ! A9 A(5,3,10) 115.2488 -DE/DX = 0.0 ! ! A10 A(1,4,6) 128.671 -DE/DX = 0.0 ! ! A11 A(1,4,11) 115.6597 -DE/DX = 0.0 ! ! A12 A(6,4,11) 115.6693 -DE/DX = 0.0 ! ! A13 A(3,5,7) 127.3442 -DE/DX = 0.0 ! ! A14 A(3,5,13) 126.1303 -DE/DX = 0.0 ! ! A15 A(7,5,13) 106.5255 -DE/DX = 0.0 ! ! A16 A(4,6,7) 129.0698 -DE/DX = 0.0 ! ! A17 A(4,6,12) 115.6808 -DE/DX = 0.0 ! ! A18 A(7,6,12) 115.2494 -DE/DX = 0.0 ! ! A19 A(5,7,6) 127.342 -DE/DX = 0.0 ! ! A20 A(5,7,17) 106.5253 -DE/DX = 0.0 ! ! A21 A(6,7,17) 126.1326 -DE/DX = 0.0 ! ! A22 A(5,13,14) 125.173 -DE/DX = 0.0 ! ! A23 A(5,13,15) 108.5009 -DE/DX = 0.0 ! ! A24 A(14,13,15) 126.3261 -DE/DX = 0.0 ! ! A25 A(13,15,16) 125.0269 -DE/DX = 0.0 ! ! A26 A(13,15,17) 109.947 -DE/DX = 0.0 ! ! A27 A(16,15,17) 125.0261 -DE/DX = 0.0 ! ! A28 A(7,17,15) 108.5013 -DE/DX = 0.0 ! ! A29 A(7,17,18) 125.1731 -DE/DX = 0.0 ! ! A30 A(15,17,18) 126.3256 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,4,6) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,4,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9998 -DE/DX = 0.0 ! ! D11 D(9,2,3,5) -180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,5,7) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,5,13) 179.9996 -DE/DX = 0.0 ! ! D15 D(10,3,5,7) -179.9999 -DE/DX = 0.0 ! ! D16 D(10,3,5,13) -0.0002 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D18 D(1,4,6,12) 179.9998 -DE/DX = 0.0 ! ! D19 D(11,4,6,7) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,6,12) -0.0001 -DE/DX = 0.0 ! ! D21 D(3,5,7,6) 0.0001 -DE/DX = 0.0 ! ! D22 D(3,5,7,17) -179.9997 -DE/DX = 0.0 ! ! D23 D(13,5,7,6) -179.9996 -DE/DX = 0.0 ! ! D24 D(13,5,7,17) 0.0005 -DE/DX = 0.0 ! ! D25 D(3,5,13,14) 0.0 -DE/DX = 0.0 ! ! D26 D(3,5,13,15) 179.9994 -DE/DX = 0.0 ! ! D27 D(7,5,13,14) 179.9997 -DE/DX = 0.0 ! ! D28 D(7,5,13,15) -0.0008 -DE/DX = 0.0 ! ! D29 D(4,6,7,5) 0.0 -DE/DX = 0.0 ! ! D30 D(4,6,7,17) 179.9999 -DE/DX = 0.0 ! ! D31 D(12,6,7,5) -179.9999 -DE/DX = 0.0 ! ! D32 D(12,6,7,17) -0.0001 -DE/DX = 0.0 ! ! D33 D(5,7,17,15) 0.0 -DE/DX = 0.0 ! ! D34 D(5,7,17,18) 179.9999 -DE/DX = 0.0 ! ! D35 D(6,7,17,15) 180.0001 -DE/DX = 0.0 ! ! D36 D(6,7,17,18) 0.0001 -DE/DX = 0.0 ! ! D37 D(5,13,15,16) -179.9997 -DE/DX = 0.0 ! ! D38 D(5,13,15,17) 0.0009 -DE/DX = 0.0 ! ! D39 D(14,13,15,16) -0.0003 -DE/DX = 0.0 ! ! D40 D(14,13,15,17) -179.9997 -DE/DX = 0.0 ! ! D41 D(13,15,17,7) -0.0005 -DE/DX = 0.0 ! ! D42 D(13,15,17,18) 179.9995 -DE/DX = 0.0 ! ! D43 D(16,15,17,7) -179.9999 -DE/DX = 0.0 ! ! D44 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394796 1.028812 0.000269 2 6 0 0.003087 1.025192 -0.000369 3 6 0 0.879326 2.114302 -0.000349 4 6 0 -2.287432 2.104581 0.001088 5 6 0 0.587290 3.475160 0.000307 6 6 0 -2.005301 3.473652 0.001484 7 6 0 -0.769880 4.114733 0.001168 8 1 0 -1.858811 0.044138 0.000102 9 1 0 0.471336 0.043971 -0.000959 10 1 0 1.940381 1.866665 -0.000924 11 1 0 -3.342245 1.841097 0.001467 12 1 0 -2.871736 4.134297 0.002129 13 6 0 1.523259 4.523535 0.000293 14 1 0 2.598971 4.399358 -0.000236 15 6 0 0.826641 5.742798 0.001062 16 1 0 1.288887 6.723705 0.001227 17 6 0 -0.557129 5.503923 0.001601 18 1 0 -1.337639 6.254506 0.002241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397887 0.000000 3 C 2.519904 1.397839 0.000000 4 C 1.397884 2.532106 3.166773 0.000000 5 C 3.148536 2.518658 1.391841 3.184731 0.000000 6 C 2.519913 3.166793 3.188872 1.397839 2.592591 7 C 3.148560 3.184768 2.592607 2.518665 1.500322 8 H 1.088528 2.104550 3.432633 2.104553 4.213706 9 H 2.110062 1.087222 2.110148 3.443388 3.433148 10 H 3.438808 2.112152 1.089570 4.234503 2.101931 11 H 2.110064 3.443392 4.230403 1.087223 4.255750 12 H 3.438807 4.234518 4.260382 2.112145 3.521267 13 C 4.552816 3.814358 2.493803 4.513613 1.405393 14 H 5.225969 4.257183 2.859836 5.398420 2.213821 15 C 5.211185 4.788951 3.628879 4.788953 2.280235 16 H 6.295551 5.841775 4.627563 5.841777 3.323444 17 C 4.552835 4.513632 3.681432 3.814377 2.329286 18 H 5.226007 5.398451 4.696406 4.257227 3.380846 6 7 8 9 10 6 C 0.000000 7 C 1.391851 0.000000 8 H 3.432642 4.213730 0.000000 9 H 4.230419 4.255788 2.330147 0.000000 10 H 4.260378 3.521269 4.213723 2.341006 0.000000 11 H 2.110132 3.433145 2.330159 4.215812 5.282689 12 H 1.089570 2.101947 4.213719 5.282699 5.319646 13 C 3.681438 2.329294 5.612788 4.601417 2.689414 14 H 4.696408 3.380854 6.232155 4.847291 2.616921 15 C 3.628900 2.280236 6.299713 5.709893 4.032968 16 H 4.627582 3.323440 7.384079 6.729579 4.900539 17 C 2.493833 1.405387 5.612810 5.555972 4.412166 18 H 2.859881 2.213815 6.232198 6.468628 5.477096 11 12 13 14 15 11 H 0.000000 12 H 2.340971 0.000000 13 C 5.555953 4.412198 0.000000 14 H 6.468597 5.477125 1.082855 0.000000 15 C 5.709894 4.033023 1.404237 2.223957 0.000000 16 H 6.729580 4.900594 2.212618 2.668129 1.084366 17 C 4.601431 2.689476 2.299822 3.343805 1.404237 18 H 4.847331 2.617009 3.343801 4.351837 2.223951 16 17 18 16 H 0.000000 17 C 2.212610 0.000000 18 H 2.668106 1.082853 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503384 -0.000003 0.000000 2 6 0 1.910768 -1.266057 0.000003 3 6 0 0.552045 -1.594429 0.000003 4 6 0 1.910766 1.266048 -0.000002 5 6 0 -0.554486 -0.750148 0.000000 6 6 0 0.552049 1.594443 -0.000002 7 6 0 -0.554502 0.750173 -0.000001 8 1 0 3.591912 -0.000006 0.000000 9 1 0 2.598766 -2.107907 0.000005 10 1 0 0.323748 -2.659813 0.000002 11 1 0 2.598758 2.107905 -0.000004 12 1 0 0.323781 2.659833 -0.000001 13 6 0 -1.901821 -1.149916 -0.000008 14 1 0 -2.248047 -2.175929 -0.000015 15 6 0 -2.707801 -0.000013 0.000005 16 1 0 -3.792167 -0.000015 0.000007 17 6 0 -1.901843 1.149905 0.000002 18 1 0 -2.248097 2.175907 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8474766 1.2515232 0.8694031 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20763 -10.20763 -10.20636 -10.19695 -10.19693 Alpha occ. eigenvalues -- -10.19387 -10.19361 -10.18442 -10.17079 -10.17078 Alpha occ. eigenvalues -- -0.86876 -0.81889 -0.78345 -0.73305 -0.69972 Alpha occ. eigenvalues -- -0.64331 -0.61483 -0.54649 -0.54207 -0.50950 Alpha occ. eigenvalues -- -0.49133 -0.45131 -0.44749 -0.40376 -0.39003 Alpha occ. eigenvalues -- -0.38293 -0.37140 -0.36938 -0.35451 -0.32870 Alpha occ. eigenvalues -- -0.32643 -0.29725 -0.22903 -0.19084 Alpha virt. eigenvalues -- -0.06780 -0.03555 0.08101 0.08590 0.11480 Alpha virt. eigenvalues -- 0.12790 0.12986 0.15346 0.15456 0.16719 Alpha virt. eigenvalues -- 0.17689 0.19963 0.20013 0.22219 0.26919 Alpha virt. eigenvalues -- 0.28670 0.30008 0.33751 0.36101 0.38246 Alpha virt. eigenvalues -- 0.41888 0.44334 0.45520 0.50424 0.51509 Alpha virt. eigenvalues -- 0.54275 0.55884 0.56054 0.56893 0.58267 Alpha virt. eigenvalues -- 0.59960 0.61034 0.61118 0.61766 0.62073 Alpha virt. eigenvalues -- 0.63071 0.63123 0.63890 0.66837 0.67574 Alpha virt. eigenvalues -- 0.69475 0.69907 0.74429 0.80052 0.80505 Alpha virt. eigenvalues -- 0.81863 0.82819 0.83453 0.83917 0.84827 Alpha virt. eigenvalues -- 0.84903 0.86729 0.90023 0.91895 0.96403 Alpha virt. eigenvalues -- 1.00385 1.00713 1.02205 1.03291 1.06159 Alpha virt. eigenvalues -- 1.06502 1.15918 1.16502 1.18715 1.26081 Alpha virt. eigenvalues -- 1.28401 1.29012 1.31639 1.34204 1.34518 Alpha virt. eigenvalues -- 1.35813 1.39155 1.39713 1.39827 1.41677 Alpha virt. eigenvalues -- 1.42701 1.45994 1.46874 1.59746 1.64412 Alpha virt. eigenvalues -- 1.65820 1.73232 1.76404 1.80758 1.81787 Alpha virt. eigenvalues -- 1.85242 1.85279 1.86335 1.89056 1.90792 Alpha virt. eigenvalues -- 1.94241 1.96162 1.96205 1.97067 1.99281 Alpha virt. eigenvalues -- 2.03755 2.04238 2.05188 2.11693 2.13051 Alpha virt. eigenvalues -- 2.14973 2.20869 2.25029 2.30387 2.32864 Alpha virt. eigenvalues -- 2.34241 2.37364 2.37659 2.39988 2.41769 Alpha virt. eigenvalues -- 2.43334 2.44453 2.44842 2.46245 2.48141 Alpha virt. eigenvalues -- 2.48912 2.49356 2.51525 2.54172 2.54855 Alpha virt. eigenvalues -- 2.58885 2.61379 2.64288 2.65073 2.67711 Alpha virt. eigenvalues -- 2.70595 2.70949 2.75049 2.75120 2.83190 Alpha virt. eigenvalues -- 2.85808 2.96116 3.01531 3.09606 3.11989 Alpha virt. eigenvalues -- 3.18513 3.22628 3.24020 3.24889 3.29004 Alpha virt. eigenvalues -- 3.35173 3.36998 3.52543 3.63423 3.75214 Alpha virt. eigenvalues -- 3.75375 4.06225 4.13430 4.16308 4.17631 Alpha virt. eigenvalues -- 4.21672 4.31345 4.39259 4.67327 4.76409 Alpha virt. eigenvalues -- 4.80198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825308 0.520498 -0.033546 0.520496 -0.013929 -0.033547 2 C 0.520498 4.881476 0.472431 -0.039872 -0.005560 -0.007365 3 C -0.033546 0.472431 5.053197 -0.007366 0.448187 -0.028991 4 C 0.520496 -0.039872 -0.007366 4.881470 -0.008675 0.472439 5 C -0.013929 -0.005560 0.448187 -0.008675 4.831358 -0.048747 6 C -0.033547 -0.007365 -0.028991 0.472439 -0.048747 5.053200 7 C -0.013928 -0.008674 -0.048748 -0.005560 0.380957 0.448179 8 H 0.364879 -0.041763 0.006138 -0.041762 -0.000039 0.006138 9 H -0.042141 0.365548 -0.038267 0.006067 0.005286 -0.000055 10 H 0.006179 -0.047492 0.363043 -0.000067 -0.040592 -0.000276 11 H -0.042141 0.006067 -0.000055 0.365548 -0.000003 -0.038268 12 H 0.006179 -0.000067 -0.000276 -0.047491 0.005680 0.363042 13 C 0.000058 0.006660 -0.093649 -0.000542 0.467673 0.017395 14 H 0.000005 0.000080 -0.006320 -0.000003 -0.044193 -0.000179 15 C 0.000005 -0.000243 0.006917 -0.000243 -0.034188 0.006917 16 H 0.000000 0.000003 -0.000159 0.000003 0.005202 -0.000159 17 C 0.000058 -0.000542 0.017395 0.006660 -0.039676 -0.093653 18 H 0.000005 -0.000003 -0.000179 0.000080 0.005311 -0.006320 7 8 9 10 11 12 1 C -0.013928 0.364879 -0.042141 0.006179 -0.042141 0.006179 2 C -0.008674 -0.041763 0.365548 -0.047492 0.006067 -0.000067 3 C -0.048748 0.006138 -0.038267 0.363043 -0.000055 -0.000276 4 C -0.005560 -0.041762 0.006067 -0.000067 0.365548 -0.047491 5 C 0.380957 -0.000039 0.005286 -0.040592 -0.000003 0.005680 6 C 0.448179 0.006138 -0.000055 -0.000276 -0.038268 0.363042 7 C 4.831357 -0.000039 -0.000003 0.005680 0.005286 -0.040592 8 H -0.000039 0.633905 -0.010132 -0.000206 -0.010132 -0.000206 9 H -0.000003 -0.010132 0.634499 -0.009180 -0.000196 0.000004 10 H 0.005680 -0.000206 -0.009180 0.636698 0.000004 0.000005 11 H 0.005286 -0.010132 -0.000196 0.000004 0.634501 -0.009181 12 H -0.040592 -0.000206 0.000004 0.000005 -0.009181 0.636698 13 C -0.039678 0.000001 -0.000189 -0.011505 0.000001 -0.000117 14 H 0.005311 0.000000 -0.000001 0.004587 0.000000 0.000003 15 C -0.034185 0.000000 0.000003 0.000098 0.000003 0.000098 16 H 0.005202 0.000000 0.000000 -0.000006 0.000000 -0.000006 17 C 0.467675 0.000001 0.000001 -0.000117 -0.000189 -0.011503 18 H -0.044193 0.000000 0.000000 0.000003 -0.000001 0.004586 13 14 15 16 17 18 1 C 0.000058 0.000005 0.000005 0.000000 0.000058 0.000005 2 C 0.006660 0.000080 -0.000243 0.000003 -0.000542 -0.000003 3 C -0.093649 -0.006320 0.006917 -0.000159 0.017395 -0.000179 4 C -0.000542 -0.000003 -0.000243 0.000003 0.006660 0.000080 5 C 0.467673 -0.044193 -0.034188 0.005202 -0.039676 0.005311 6 C 0.017395 -0.000179 0.006917 -0.000159 -0.093653 -0.006320 7 C -0.039678 0.005311 -0.034185 0.005202 0.467675 -0.044193 8 H 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 9 H -0.000189 -0.000001 0.000003 0.000000 0.000001 0.000000 10 H -0.011505 0.004587 0.000098 -0.000006 -0.000117 0.000003 11 H 0.000001 0.000000 0.000003 0.000000 -0.000189 -0.000001 12 H -0.000117 0.000003 0.000098 -0.000006 -0.011503 0.004586 13 C 5.061144 0.371985 0.506832 -0.041691 -0.109366 0.005486 14 H 0.371985 0.634758 -0.045531 -0.002792 0.005486 -0.000115 15 C 0.506832 -0.045531 4.864232 0.366180 0.506828 -0.045532 16 H -0.041691 -0.002792 0.366180 0.629980 -0.041692 -0.002792 17 C -0.109366 0.005486 0.506828 -0.041692 5.061151 0.371984 18 H 0.005486 -0.000115 -0.045532 -0.002792 0.371984 0.634759 Mulliken charges: 1 1 C -0.064438 2 C -0.101182 3 C -0.109750 4 C -0.101182 5 C 0.085948 6 C -0.109749 7 C 0.085954 8 H 0.093217 9 H 0.088758 10 H 0.093145 11 H 0.088758 12 H 0.093145 13 C -0.140499 14 H 0.076920 15 C -0.098191 16 H 0.082726 17 C -0.140500 18 H 0.076920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028779 2 C -0.012424 3 C -0.016605 4 C -0.012424 5 C 0.085948 6 C -0.016604 7 C 0.085954 13 C -0.063578 15 C -0.015465 17 C -0.063580 Electronic spatial extent (au): = 1308.2435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0546 Y= 0.0000 Z= 0.0000 Tot= 1.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4457 YY= -50.6508 ZZ= -62.2427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3340 YY= 4.1290 ZZ= -7.4630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3243 YYY= 0.0000 ZZZ= 0.0000 XYY= 2.1922 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.8575 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.4986 YYYY= -513.7097 ZZZZ= -64.6644 XXXY= -0.0012 XXXZ= -0.0002 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -270.4058 XXZZ= -227.8964 YYZZ= -114.7032 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 4.534187405264D+02 E-N=-1.799881038326D+03 KE= 3.820818462042D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\6-31G(d,p)\C10H8\SCAN-USER-1\15-Dec-2 014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\Azulene Optimisation\\0,1\C,-1.3947955679,1.0288 117411,0.0002686847\C,0.0030867242,1.0251920325,-0.0003691812\C,0.8793 258184,2.1143017752,-0.0003488033\C,-2.2874322127,2.1045812529,0.00108 7876\C,0.5872895978,3.4751600949,0.0003073725\C,-2.0053005444,3.473652 2949,0.0014838782\C,-0.7698803035,4.1147331851,0.0011684211\H,-1.85881 06979,0.0441376489,0.0001021113\H,0.4713359314,0.0439708462,-0.0009588 587\H,1.9403810714,1.8666648273,-0.000923627\H,-3.3422453161,1.8410970 529,0.0014665653\H,-2.871736196,4.1342970063,0.0021285092\C,1.52325939 12,4.5235345197,0.0002932156\H,2.5989710121,4.3993578551,-0.0002355211 \C,0.8266412912,5.7427980131,0.0010622543\H,1.2888871412,6.723704644,0 .0012268199\C,-0.5571289991,5.5039231849,0.0016007015\H,-1.3376393811, 6.2545056849,0.0022405817\\Version=ES64L-G09RevD.01\State=1-A\HF=-385. 8508385\RMSD=4.145e-10\RMSF=4.650e-06\Dipole=-0.1768663,-0.3753281,-0. 0000639\Quadrupole=2.9623677,2.586178,-5.5485456,-0.227917,-0.003941,0 .0032141\PG=C01 [X(C10H8)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 28 minutes 21.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 12:51:56 2014.