Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147303/Gau-2844101.inp" -scrdir="/scratch/webmo-1704971/147303/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844102. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C9H11 3-propylbenzyl radical ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 H 13 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 -180. D8 180. D9 -180. D10 -180. D11 -180. D12 180. D13 60. D14 -60. D15 60. D16 -60. D17 60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,12) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,11) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! R16 R(13,14) 1.54 estimate D2E/DX2 ! ! R17 R(13,17) 1.09 estimate D2E/DX2 ! ! R18 R(13,18) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.09 estimate D2E/DX2 ! ! R20 R(14,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,17) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,18) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A30 A(17,13,18) 109.4712 estimate D2E/DX2 ! ! A31 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A32 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A33 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(20,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,13,17) -60.0 estimate D2E/DX2 ! ! D9 D(2,1,13,18) 60.0 estimate D2E/DX2 ! ! D10 D(19,1,13,14) 60.0 estimate D2E/DX2 ! ! D11 D(19,1,13,17) 180.0 estimate D2E/DX2 ! ! D12 D(19,1,13,18) -60.0 estimate D2E/DX2 ! ! D13 D(20,1,13,14) -60.0 estimate D2E/DX2 ! ! D14 D(20,1,13,17) 60.0 estimate D2E/DX2 ! ! D15 D(20,1,13,18) -180.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D19 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -180.0 estimate D2E/DX2 ! ! D26 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D27 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D36 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D38 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D39 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D40 D(1,13,14,15) 180.0 estimate D2E/DX2 ! ! D41 D(1,13,14,16) 60.0 estimate D2E/DX2 ! ! D42 D(17,13,14,15) 60.0 estimate D2E/DX2 ! ! D43 D(17,13,14,16) -60.0 estimate D2E/DX2 ! ! D44 D(18,13,14,15) -60.0 estimate D2E/DX2 ! ! D45 D(18,13,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 6 0 -1.451926 0.000000 -0.513333 14 6 0 -1.451926 0.000000 -2.053333 15 1 0 -2.479588 0.000000 -2.416667 16 1 0 -0.938095 -0.889981 -2.416667 17 1 0 -1.965757 -0.889981 -0.150000 18 1 0 -1.965757 0.889981 -0.150000 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 C 1.540000 2.514809 3.854969 4.976860 5.112823 14 C 2.514809 3.875582 5.074484 6.328206 6.603919 15 H 3.462461 4.669429 5.965479 7.135677 7.243304 16 H 2.740870 4.162607 5.225643 6.529800 6.927423 17 H 2.163046 2.740870 4.098670 5.066785 5.025812 18 H 2.163046 2.740870 4.098670 5.066785 5.025812 19 H 1.090000 2.163046 2.855081 4.199105 4.862177 20 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 4.195765 2.774184 2.336156 4.790370 6.165724 14 C 5.734239 4.311112 3.829963 6.316906 7.670993 15 H 6.219492 4.832301 4.134957 6.645281 8.275863 16 H 6.165156 4.762164 4.397179 6.811539 8.000853 17 H 3.996506 2.664366 2.070346 4.466447 6.028425 18 H 3.996506 2.664366 2.070346 4.466447 6.028425 19 H 4.490884 3.269104 3.510455 5.390637 5.932027 20 H 4.490884 3.269104 3.510455 5.390637 5.932027 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 5.966123 4.254950 0.000000 14 C 7.249157 5.226433 1.540000 0.000000 15 H 8.109141 6.220634 2.163046 1.090000 0.000000 16 H 7.387038 5.244658 2.163046 1.090000 1.779963 17 H 6.088665 4.626989 1.090000 2.163046 2.488748 18 H 6.088665 4.626989 1.090000 2.163046 2.488748 19 H 4.958150 2.801353 2.163046 2.740870 3.737486 20 H 4.958150 2.801353 2.163046 2.740870 3.737486 16 17 18 19 20 16 H 0.000000 17 H 2.488748 0.000000 18 H 3.059760 1.779963 0.000000 19 H 3.080996 3.059760 2.488748 0.000000 20 H 2.514809 2.488748 3.059760 1.779963 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414706 -0.795085 -0.035992 2 6 0 0.063041 -0.362119 -0.015905 3 6 0 1.093433 -1.345724 -0.012263 4 6 0 2.460350 -0.945231 0.006318 5 6 0 2.796874 0.438868 0.021256 6 6 0 1.766482 1.422473 0.017614 7 6 0 0.399565 1.021979 -0.000966 8 1 0 -0.388871 1.774615 -0.003753 9 1 0 2.023983 2.481558 0.029045 10 1 0 3.842812 0.745318 0.035474 11 1 0 3.248786 -1.697866 0.009104 12 1 0 0.835932 -2.404810 -0.023694 13 6 0 -2.315606 0.453906 -0.036040 14 6 0 -3.793354 0.020940 -0.056127 15 1 0 -4.431004 0.904967 -0.056161 16 1 0 -4.007492 -0.581472 0.826678 17 1 0 -2.121456 1.041970 0.860948 18 1 0 -2.101468 1.056319 -0.918844 19 1 0 -1.608856 -1.383148 -0.932980 20 1 0 -1.628844 -1.397498 0.846813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4676419 0.8933748 0.7532860 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 397.4321215803 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 5.63D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.498190607 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0111 = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7526, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.19765 -10.19691 -10.19206 -10.19168 -10.18990 Alpha occ. eigenvalues -- -10.18873 -10.18762 -10.18728 -10.18660 -0.83857 Alpha occ. eigenvalues -- -0.79238 -0.73523 -0.73014 -0.66749 -0.61026 Alpha occ. eigenvalues -- -0.58328 -0.56300 -0.50280 -0.46899 -0.45501 Alpha occ. eigenvalues -- -0.43771 -0.42596 -0.41299 -0.39849 -0.37796 Alpha occ. eigenvalues -- -0.35704 -0.35209 -0.33968 -0.32920 -0.31726 Alpha occ. eigenvalues -- -0.24241 -0.23639 -0.23031 Alpha virt. eigenvalues -- -0.00189 0.00329 0.09985 0.10096 0.12503 Alpha virt. eigenvalues -- 0.13037 0.15120 0.15689 0.16612 0.16788 Alpha virt. eigenvalues -- 0.17723 0.18822 0.19512 0.21141 0.22459 Alpha virt. eigenvalues -- 0.24759 0.25700 0.29752 0.31339 0.33078 Alpha virt. eigenvalues -- 0.34850 0.46453 0.50415 0.52695 0.53226 Alpha virt. eigenvalues -- 0.54688 0.54808 0.56429 0.57099 0.57661 Alpha virt. eigenvalues -- 0.58341 0.59929 0.60887 0.61401 0.61871 Alpha virt. eigenvalues -- 0.64083 0.66287 0.67568 0.67669 0.69007 Alpha virt. eigenvalues -- 0.71021 0.75931 0.78973 0.82679 0.83300 Alpha virt. eigenvalues -- 0.84289 0.84505 0.87246 0.87516 0.88636 Alpha virt. eigenvalues -- 0.91318 0.93008 0.93767 0.95122 0.96217 Alpha virt. eigenvalues -- 0.96360 0.97504 0.99476 1.03678 1.08789 Alpha virt. eigenvalues -- 1.10768 1.14280 1.15979 1.19005 1.22547 Alpha virt. eigenvalues -- 1.26788 1.31570 1.37890 1.43666 1.44358 Alpha virt. eigenvalues -- 1.44660 1.48031 1.49457 1.51635 1.55691 Alpha virt. eigenvalues -- 1.70861 1.77221 1.77966 1.78420 1.81609 Alpha virt. eigenvalues -- 1.84119 1.87988 1.90539 1.92044 1.95600 Alpha virt. eigenvalues -- 1.97081 1.98650 2.01660 2.02148 2.05607 Alpha virt. eigenvalues -- 2.09757 2.11412 2.12331 2.13158 2.18037 Alpha virt. eigenvalues -- 2.21678 2.25025 2.28451 2.28919 2.31706 Alpha virt. eigenvalues -- 2.35743 2.41109 2.44315 2.55523 2.57444 Alpha virt. eigenvalues -- 2.59666 2.61317 2.64036 2.70522 2.71216 Alpha virt. eigenvalues -- 2.74713 2.78711 2.88871 3.03820 3.33747 Alpha virt. eigenvalues -- 4.06025 4.10303 4.11386 4.12287 4.25185 Alpha virt. eigenvalues -- 4.32672 4.34661 4.51111 4.68610 Beta occ. eigenvalues -- -10.19693 -10.19206 -10.19168 -10.18989 -10.18872 Beta occ. eigenvalues -- -10.18759 -10.18755 -10.18638 -10.18311 -0.83821 Beta occ. eigenvalues -- -0.78784 -0.73249 -0.72583 -0.65778 -0.60425 Beta occ. eigenvalues -- -0.57813 -0.55917 -0.50224 -0.46398 -0.45451 Beta occ. eigenvalues -- -0.43609 -0.42193 -0.41198 -0.39430 -0.37146 Beta occ. eigenvalues -- -0.35472 -0.34753 -0.33930 -0.32786 -0.31422 Beta occ. eigenvalues -- -0.24040 -0.23301 Beta virt. eigenvalues -- -0.06450 -0.00137 0.00341 0.10115 0.10378 Beta virt. eigenvalues -- 0.12600 0.13095 0.15484 0.15771 0.16773 Beta virt. eigenvalues -- 0.17190 0.17918 0.19497 0.19706 0.21264 Beta virt. eigenvalues -- 0.22892 0.25464 0.25998 0.29766 0.31663 Beta virt. eigenvalues -- 0.33146 0.34932 0.46617 0.50669 0.52902 Beta virt. eigenvalues -- 0.53270 0.54786 0.56711 0.57016 0.57432 Beta virt. eigenvalues -- 0.58530 0.60124 0.60814 0.61093 0.61462 Beta virt. eigenvalues -- 0.61940 0.64815 0.67002 0.67598 0.67770 Beta virt. eigenvalues -- 0.69566 0.71532 0.76157 0.79629 0.82751 Beta virt. eigenvalues -- 0.83514 0.84356 0.84574 0.87433 0.87637 Beta virt. eigenvalues -- 0.89323 0.91680 0.93230 0.94153 0.95599 Beta virt. eigenvalues -- 0.96448 0.97149 0.98215 0.99714 1.04009 Beta virt. eigenvalues -- 1.09017 1.10943 1.14507 1.16044 1.19098 Beta virt. eigenvalues -- 1.23354 1.26817 1.31843 1.38841 1.43756 Beta virt. eigenvalues -- 1.44394 1.44715 1.48038 1.49466 1.51644 Beta virt. eigenvalues -- 1.57340 1.71251 1.77424 1.78801 1.78971 Beta virt. eigenvalues -- 1.82287 1.86195 1.89965 1.90694 1.93278 Beta virt. eigenvalues -- 1.95739 1.97897 1.99174 2.02147 2.02610 Beta virt. eigenvalues -- 2.06422 2.11352 2.12273 2.12529 2.13673 Beta virt. eigenvalues -- 2.19046 2.22687 2.25558 2.28488 2.29324 Beta virt. eigenvalues -- 2.32861 2.36183 2.41377 2.44808 2.55874 Beta virt. eigenvalues -- 2.57611 2.59687 2.61324 2.64858 2.70541 Beta virt. eigenvalues -- 2.71357 2.74754 2.78929 2.88987 3.03844 Beta virt. eigenvalues -- 3.33752 4.06063 4.11383 4.11815 4.13465 Beta virt. eigenvalues -- 4.25724 4.32725 4.34950 4.51333 4.68629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142373 0.343177 -0.055441 0.005101 0.000311 0.006969 2 C 0.343177 4.699423 0.529367 -0.015986 -0.031664 -0.024459 3 C -0.055441 0.529367 4.972172 0.514750 -0.036236 -0.038159 4 C 0.005101 -0.015986 0.514750 4.887191 0.538435 -0.026443 5 C 0.000311 -0.031664 -0.036236 0.538435 4.870284 0.540658 6 C 0.006969 -0.024459 -0.038159 -0.026443 0.540658 4.912633 7 C -0.062433 0.553808 -0.037858 -0.039590 -0.033858 0.502214 8 H -0.015334 -0.044497 0.005024 0.000300 0.004048 -0.043785 9 H -0.000176 0.003499 0.000734 0.003993 -0.041818 0.354022 10 H 0.000007 0.000555 0.004173 -0.042031 0.358333 -0.041753 11 H -0.000155 0.003323 -0.038623 0.355007 -0.041742 0.004113 12 H -0.007366 -0.046976 0.358092 -0.044579 0.004343 0.000226 13 C 0.366225 -0.043547 0.003016 -0.000150 0.000004 0.000149 14 C -0.046805 0.004102 -0.000103 0.000002 0.000000 -0.000014 15 H 0.004534 -0.000174 0.000002 -0.000000 -0.000000 0.000000 16 H -0.006635 0.000175 -0.000005 -0.000000 0.000000 0.000000 17 H -0.037789 -0.002765 0.000109 -0.000007 -0.000010 0.000106 18 H -0.036471 -0.003242 0.000068 -0.000007 -0.000010 0.000100 19 H 0.363084 -0.029139 -0.003179 -0.000055 0.000025 -0.000146 20 H 0.361170 -0.028818 -0.003530 -0.000056 0.000026 -0.000156 7 8 9 10 11 12 1 C -0.062433 -0.015334 -0.000176 0.000007 -0.000155 -0.007366 2 C 0.553808 -0.044497 0.003499 0.000555 0.003323 -0.046976 3 C -0.037858 0.005024 0.000734 0.004173 -0.038623 0.358092 4 C -0.039590 0.000300 0.003993 -0.042031 0.355007 -0.044579 5 C -0.033858 0.004048 -0.041818 0.358333 -0.041742 0.004343 6 C 0.502214 -0.043785 0.354022 -0.041753 0.004113 0.000226 7 C 4.962753 0.354702 -0.037567 0.004176 0.000657 0.005065 8 H 0.354702 0.600121 -0.004523 -0.000150 0.000014 -0.000144 9 H -0.037567 -0.004523 0.597640 -0.004751 -0.000158 0.000014 10 H 0.004176 -0.000150 -0.004751 0.598470 -0.004763 -0.000153 11 H 0.000657 0.000014 -0.000158 -0.004763 0.597326 -0.004548 12 H 0.005065 -0.000144 0.000014 -0.000153 -0.004548 0.606889 13 C -0.005012 0.008566 0.000017 -0.000000 0.000002 0.000118 14 C 0.000889 -0.000025 -0.000000 -0.000000 -0.000000 -0.000003 15 H 0.000006 0.000010 0.000000 -0.000000 0.000000 0.000000 16 H -0.000020 0.000016 0.000000 0.000000 -0.000000 0.000001 17 H -0.000340 0.002045 0.000004 0.000000 0.000000 0.000007 18 H -0.000763 0.001808 0.000004 0.000000 0.000000 0.000007 19 H 0.001000 0.000244 0.000002 -0.000000 -0.000001 0.002051 20 H 0.001183 0.000247 0.000002 -0.000000 -0.000001 0.002090 13 14 15 16 17 18 1 C 0.366225 -0.046805 0.004534 -0.006635 -0.037789 -0.036471 2 C -0.043547 0.004102 -0.000174 0.000175 -0.002765 -0.003242 3 C 0.003016 -0.000103 0.000002 -0.000005 0.000109 0.000068 4 C -0.000150 0.000002 -0.000000 -0.000000 -0.000007 -0.000007 5 C 0.000004 0.000000 -0.000000 0.000000 -0.000010 -0.000010 6 C 0.000149 -0.000014 0.000000 0.000000 0.000106 0.000100 7 C -0.005012 0.000889 0.000006 -0.000020 -0.000340 -0.000763 8 H 0.008566 -0.000025 0.000010 0.000016 0.002045 0.001808 9 H 0.000017 -0.000000 0.000000 0.000000 0.000004 0.000004 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000118 -0.000003 0.000000 0.000001 0.000007 0.000007 13 C 5.022604 0.358006 -0.039651 -0.043951 0.370518 0.377275 14 C 0.358006 5.331644 0.354226 0.360886 -0.036798 -0.038074 15 H -0.039651 0.354226 0.594746 -0.042916 -0.000257 -0.003755 16 H -0.043951 0.360886 -0.042916 0.590262 -0.002539 0.005228 17 H 0.370518 -0.036798 -0.000257 -0.002539 0.590221 -0.041663 18 H 0.377275 -0.038074 -0.003755 0.005228 -0.041663 0.584538 19 H -0.034159 0.000473 0.000014 -0.000323 0.005827 -0.006170 20 H -0.035230 -0.003956 -0.000032 0.005388 -0.006313 0.005718 19 20 1 C 0.363084 0.361170 2 C -0.029139 -0.028818 3 C -0.003179 -0.003530 4 C -0.000055 -0.000056 5 C 0.000025 0.000026 6 C -0.000146 -0.000156 7 C 0.001000 0.001183 8 H 0.000244 0.000247 9 H 0.000002 0.000002 10 H -0.000000 -0.000000 11 H -0.000001 -0.000001 12 H 0.002051 0.002090 13 C -0.034159 -0.035230 14 C 0.000473 -0.003956 15 H 0.000014 -0.000032 16 H -0.000323 0.005388 17 H 0.005827 -0.006313 18 H -0.006170 0.005718 19 H 0.575352 -0.035148 20 H -0.035148 0.586665 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020331 -0.003534 0.000085 -0.000001 0.000004 -0.000103 2 C -0.003534 0.000994 0.000236 0.000004 -0.000010 -0.000348 3 C 0.000085 0.000236 0.000621 -0.000081 -0.000045 0.000074 4 C -0.000001 0.000004 -0.000081 0.000134 0.000238 -0.000048 5 C 0.000004 -0.000010 -0.000045 0.000238 0.001093 -0.000207 6 C -0.000103 -0.000348 0.000074 -0.000048 -0.000207 0.000630 7 C -0.000013 -0.000472 0.000094 -0.000040 -0.000037 0.000001 8 H -0.000157 0.000084 -0.000009 -0.000000 -0.000005 0.000138 9 H 0.000000 0.000005 -0.000002 0.000001 0.000007 -0.000013 10 H -0.000000 -0.000012 0.000012 -0.000021 0.000023 -0.000029 11 H 0.000001 0.000019 -0.000048 0.000044 -0.000013 0.000003 12 H -0.000009 0.000024 -0.000063 0.000024 0.000001 0.000001 13 C 0.005200 0.000453 -0.000041 0.000003 0.000001 0.000012 14 C -0.008679 0.000184 -0.000002 0.000000 -0.000000 -0.000002 15 H 0.000234 -0.000011 -0.000000 0.000000 0.000000 -0.000000 16 H 0.001163 -0.000125 0.000001 0.000000 -0.000000 -0.000000 17 H -0.007367 0.001629 -0.000005 -0.000002 0.000002 0.000050 18 H 0.004050 -0.000732 -0.000008 0.000001 -0.000000 -0.000029 19 H -0.005095 0.001756 -0.000089 -0.000005 0.000000 0.000005 20 H 0.000363 0.000023 0.000032 0.000001 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000013 -0.000157 0.000000 -0.000000 0.000001 -0.000009 2 C -0.000472 0.000084 0.000005 -0.000012 0.000019 0.000024 3 C 0.000094 -0.000009 -0.000002 0.000012 -0.000048 -0.000063 4 C -0.000040 -0.000000 0.000001 -0.000021 0.000044 0.000024 5 C -0.000037 -0.000005 0.000007 0.000023 -0.000013 0.000001 6 C 0.000001 0.000138 -0.000013 -0.000029 0.000003 0.000001 7 C 0.002647 -0.000298 0.000019 0.000005 -0.000007 0.000015 8 H -0.000298 -0.000592 -0.000002 0.000001 -0.000000 0.000000 9 H 0.000019 -0.000002 -0.000026 -0.000002 0.000000 -0.000000 10 H 0.000005 0.000001 -0.000002 0.000012 -0.000008 0.000000 11 H -0.000007 -0.000000 0.000000 -0.000008 0.000008 -0.000010 12 H 0.000015 0.000000 -0.000000 0.000000 -0.000010 -0.000044 13 C 0.000022 0.000335 -0.000001 0.000000 -0.000000 -0.000002 14 C 0.000053 -0.000086 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000003 -0.000008 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000002 -0.000009 0.000000 -0.000000 0.000000 -0.000000 17 H -0.001007 0.000962 -0.000001 0.000000 -0.000000 0.000003 18 H 0.000403 -0.000389 0.000000 -0.000000 0.000000 -0.000001 19 H 0.000092 0.000021 -0.000000 0.000000 -0.000000 0.000031 20 H 0.000005 -0.000003 0.000000 -0.000000 0.000000 -0.000009 13 14 15 16 17 18 1 C 0.005200 -0.008679 0.000234 0.001163 -0.007367 0.004050 2 C 0.000453 0.000184 -0.000011 -0.000125 0.001629 -0.000732 3 C -0.000041 -0.000002 -0.000000 0.000001 -0.000005 -0.000008 4 C 0.000003 0.000000 0.000000 0.000000 -0.000002 0.000001 5 C 0.000001 -0.000000 0.000000 -0.000000 0.000002 -0.000000 6 C 0.000012 -0.000002 -0.000000 -0.000000 0.000050 -0.000029 7 C 0.000022 0.000053 0.000003 0.000002 -0.001007 0.000403 8 H 0.000335 -0.000086 -0.000008 -0.000009 0.000962 -0.000389 9 H -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 H -0.000002 0.000000 -0.000000 -0.000000 0.000003 -0.000001 13 C -0.039147 -0.034679 0.002417 0.002660 0.012853 0.003123 14 C -0.034679 1.135806 -0.012282 -0.012904 -0.021679 -0.004893 15 H 0.002417 -0.012282 -0.024482 0.006188 -0.002601 0.001283 16 H 0.002660 -0.012904 0.006188 -0.023611 -0.002404 0.000199 17 H 0.012853 -0.021679 -0.002601 -0.002404 0.069222 -0.006626 18 H 0.003123 -0.004893 0.001283 0.000199 -0.006626 0.010699 19 H -0.000989 0.004413 -0.000084 -0.000292 0.000676 -0.000697 20 H 0.000445 -0.000151 0.000026 0.000075 -0.000484 0.000035 19 20 1 C -0.005095 0.000363 2 C 0.001756 0.000023 3 C -0.000089 0.000032 4 C -0.000005 0.000001 5 C 0.000000 -0.000000 6 C 0.000005 -0.000000 7 C 0.000092 0.000005 8 H 0.000021 -0.000003 9 H -0.000000 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000031 -0.000009 13 C -0.000989 0.000445 14 C 0.004413 -0.000151 15 H -0.000084 0.000026 16 H -0.000292 0.000075 17 H 0.000676 -0.000484 18 H -0.000697 0.000035 19 H 0.001757 -0.000115 20 H -0.000115 -0.000902 Mulliken charges and spin densities: 1 2 1 C -0.324345 0.006478 2 C 0.133839 0.000168 3 C -0.174371 0.000762 4 C -0.135875 0.000252 5 C -0.131128 0.001052 6 C -0.146275 0.000135 7 C -0.169010 0.001486 8 H 0.131316 -0.000016 9 H 0.129061 -0.000014 10 H 0.127888 -0.000020 11 H 0.129551 -0.000009 12 H 0.124866 -0.000039 13 C -0.304802 -0.047334 14 C -0.284451 1.045099 15 H 0.133249 -0.029317 16 H 0.134433 -0.029054 17 H 0.159645 0.043224 18 H 0.155410 0.006420 19 H 0.160248 0.001386 20 H 0.150750 -0.000660 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.013346 0.007204 2 C 0.133839 0.000168 3 C -0.049505 0.000724 4 C -0.006324 0.000243 5 C -0.003240 0.001032 6 C -0.017214 0.000122 7 C -0.037694 0.001470 13 C 0.010253 0.002310 14 C -0.016769 0.986729 Electronic spatial extent (au): = 1519.8579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0657 Y= 0.2290 Z= 0.4466 Tot= 0.5061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3830 YY= -50.4418 ZZ= -57.4037 XY= -1.3694 XZ= -1.8302 YZ= -0.1793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3598 YY= 3.3011 ZZ= -3.6609 XY= -1.3694 XZ= -1.8302 YZ= -0.1793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.2344 YYY= 0.8231 ZZZ= 0.5979 XYY= 4.2176 XXY= 5.8713 XXZ= 8.1659 XZZ= -6.2751 YZZ= -0.6481 YYZ= 0.2350 XYZ= 1.1760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1659.6360 YYYY= -357.3203 ZZZZ= -76.5298 XXXY= -26.7953 XXXZ= -32.3183 YYYX= -1.9482 YYYZ= 0.2128 ZZZX= -3.1923 ZZZY= -0.3466 XXYY= -322.1602 XXZZ= -304.3632 YYZZ= -79.7058 XXYZ= -4.3611 YYXZ= -0.8737 ZZXY= 0.4942 N-N= 3.974321215803D+02 E-N=-1.602875518705D+03 KE= 3.456741613071D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00946 10.63448 3.79465 3.54728 2 C(13) -0.00105 -1.17931 -0.42081 -0.39337 3 C(13) 0.00012 0.13453 0.04800 0.04487 4 C(13) -0.00002 -0.02288 -0.00816 -0.00763 5 C(13) 0.00010 0.11311 0.04036 0.03773 6 C(13) 0.00018 0.20659 0.07372 0.06891 7 C(13) 0.00049 0.55334 0.19745 0.18458 8 H(1) 0.00012 0.55367 0.19756 0.18468 9 H(1) -0.00001 -0.02809 -0.01002 -0.00937 10 H(1) -0.00000 -0.01129 -0.00403 -0.00377 11 H(1) -0.00000 -0.00618 -0.00220 -0.00206 12 H(1) -0.00001 -0.04731 -0.01688 -0.01578 13 C(13) -0.01216 -13.67221 -4.87858 -4.56056 14 C(13) 0.32392 364.14409 129.93567 121.46539 15 H(1) -0.00358 -16.01758 -5.71547 -5.34289 16 H(1) -0.00327 -14.61084 -5.21351 -4.87365 17 H(1) 0.02426 108.43193 38.69121 36.16900 18 H(1) 0.00403 18.01788 6.42923 6.01012 19 H(1) -0.00027 -1.21821 -0.43469 -0.40635 20 H(1) -0.00027 -1.19914 -0.42788 -0.39999 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016061 -0.006022 -0.010040 2 Atom 0.004411 -0.002271 -0.002140 3 Atom 0.001752 -0.001305 -0.000447 4 Atom 0.000975 -0.000746 -0.000229 5 Atom 0.000503 -0.001039 0.000536 6 Atom 0.001792 -0.000843 -0.000949 7 Atom 0.003438 -0.002361 -0.001077 8 Atom 0.003903 -0.001285 -0.002618 9 Atom 0.000919 -0.000293 -0.000626 10 Atom 0.000722 -0.000374 -0.000348 11 Atom 0.000701 -0.000290 -0.000411 12 Atom 0.001339 -0.000291 -0.001048 13 Atom 0.015736 -0.009398 -0.006338 14 Atom -0.434205 -0.061168 0.495373 15 Atom -0.010601 0.033408 -0.022808 16 Atom -0.053003 0.006433 0.046570 17 Atom 0.004877 -0.004194 -0.000683 18 Atom 0.007598 -0.001176 -0.006422 19 Atom 0.008363 -0.002107 -0.006256 20 Atom 0.004244 -0.001422 -0.002822 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.011819 0.006818 -0.003259 2 Atom -0.000794 0.001562 0.000700 3 Atom -0.000879 -0.000587 0.000280 4 Atom -0.000218 -0.000328 -0.000118 5 Atom 0.000046 0.000347 -0.000235 6 Atom 0.000637 0.000708 0.000067 7 Atom 0.000401 -0.001687 0.001057 8 Atom 0.003099 -0.000545 -0.000279 9 Atom 0.000694 0.000036 0.000036 10 Atom 0.000159 0.000013 -0.000009 11 Atom -0.000310 0.000035 -0.000018 12 Atom -0.001231 0.000140 0.000012 13 Atom 0.023239 0.021085 0.015905 14 Atom 0.132743 0.203671 0.635388 15 Atom -0.056772 0.014588 0.013956 16 Atom 0.021805 -0.013103 -0.036716 17 Atom 0.007606 0.005018 0.008074 18 Atom 0.013518 -0.007473 -0.004787 19 Atom -0.008300 -0.003726 0.003427 20 Atom -0.006330 0.005545 -0.003324 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0119 -1.593 -0.568 -0.531 -0.0525 0.4031 0.9136 1 C(13) Bbb -0.0111 -1.484 -0.529 -0.495 0.4463 0.8279 -0.3397 Bcc 0.0229 3.076 1.098 1.026 0.8934 -0.3899 0.2233 Baa -0.0033 -0.439 -0.156 -0.146 -0.2139 -0.6695 0.7114 2 C(13) Bbb -0.0016 -0.208 -0.074 -0.069 -0.0775 0.7376 0.6708 Bcc 0.0048 0.647 0.231 0.216 0.9738 -0.0883 0.2097 Baa -0.0016 -0.209 -0.074 -0.070 0.2354 0.9646 -0.1188 3 C(13) Bbb -0.0006 -0.079 -0.028 -0.026 0.2619 0.0548 0.9635 Bcc 0.0021 0.288 0.103 0.096 0.9360 -0.2579 -0.2398 Baa -0.0008 -0.110 -0.039 -0.037 0.1664 0.9451 0.2812 4 C(13) Bbb -0.0003 -0.035 -0.012 -0.012 0.1928 -0.3109 0.9307 Bcc 0.0011 0.145 0.052 0.048 0.9670 -0.1007 -0.2339 Baa -0.0011 -0.145 -0.052 -0.048 -0.0630 0.9856 0.1569 5 C(13) Bbb 0.0002 0.027 0.010 0.009 0.7367 0.1520 -0.6589 Bcc 0.0009 0.118 0.042 0.039 0.6733 -0.0741 0.7357 Baa -0.0012 -0.156 -0.056 -0.052 -0.2957 0.4119 0.8619 6 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 -0.0890 0.8865 -0.4541 Bcc 0.0021 0.282 0.101 0.094 0.9511 0.2110 0.2255 Baa -0.0032 -0.427 -0.153 -0.143 -0.1910 0.8077 -0.5578 7 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.2493 0.5896 0.7683 Bcc 0.0040 0.537 0.191 0.179 0.9494 0.0077 -0.3140 Baa -0.0027 -1.461 -0.521 -0.487 -0.3857 0.8770 0.2866 8 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.1877 -0.2295 0.9550 Bcc 0.0054 2.880 1.028 0.961 0.9033 0.4222 -0.0761 Baa -0.0006 -0.341 -0.122 -0.114 0.1955 -0.4825 0.8538 9 H(1) Bbb -0.0006 -0.319 -0.114 -0.106 -0.3656 0.7719 0.5200 Bcc 0.0012 0.659 0.235 0.220 0.9100 0.4139 0.0255 Baa -0.0004 -0.213 -0.076 -0.071 -0.1397 0.9674 0.2111 10 H(1) Bbb -0.0003 -0.184 -0.066 -0.062 0.0194 -0.2105 0.9774 Bcc 0.0007 0.397 0.142 0.132 0.9900 0.1406 0.0107 Baa -0.0004 -0.221 -0.079 -0.074 0.0290 0.2151 0.9762 11 H(1) Bbb -0.0004 -0.201 -0.072 -0.067 0.2762 0.9368 -0.2146 Bcc 0.0008 0.422 0.151 0.141 0.9607 -0.2758 0.0322 Baa -0.0011 -0.584 -0.208 -0.195 -0.2548 -0.4040 0.8786 12 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 0.3993 0.7835 0.4761 Bcc 0.0020 1.070 0.382 0.357 0.8807 -0.4721 0.0383 Baa -0.0247 -3.315 -1.183 -1.106 -0.2632 0.8581 -0.4410 13 C(13) Bbb -0.0188 -2.518 -0.898 -0.840 -0.6080 0.2074 0.7663 Bcc 0.0435 5.832 2.081 1.945 0.7490 0.4698 0.4672 Baa -0.4770 -64.013 -22.841 -21.352 0.8097 0.3991 -0.4303 14 C(13) Bbb -0.4763 -63.917 -22.807 -21.321 -0.5610 0.7418 -0.3675 Bcc 0.9533 127.930 45.649 42.673 0.1726 0.5389 0.8245 Baa -0.0601 -32.087 -11.449 -10.703 0.7209 0.5079 -0.4716 15 H(1) Bbb -0.0123 -6.547 -2.336 -2.184 0.4084 0.2384 0.8811 Bcc 0.0724 38.633 13.785 12.887 -0.5599 0.8278 0.0355 Baa -0.0602 -32.097 -11.453 -10.706 0.9522 -0.3052 0.0119 16 H(1) Bbb -0.0122 -6.530 -2.330 -2.178 0.2482 0.7959 0.5522 Bcc 0.0724 38.627 13.783 12.885 -0.1780 -0.5229 0.8336 Baa -0.0114 -6.056 -2.161 -2.020 -0.2265 0.8249 -0.5178 17 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 -0.6855 0.2427 0.6864 Bcc 0.0142 7.571 2.702 2.526 0.6919 0.5105 0.5105 Baa -0.0111 -5.943 -2.121 -1.982 -0.6306 0.7329 -0.2552 18 H(1) Bbb -0.0092 -4.917 -1.755 -1.640 0.0889 0.3949 0.9144 Bcc 0.0204 10.860 3.875 3.623 0.7710 0.5539 -0.3142 Baa -0.0083 -4.424 -1.579 -1.476 -0.1245 -0.6034 0.7877 19 H(1) Bbb -0.0058 -3.116 -1.112 -1.039 0.5210 0.6359 0.5694 Bcc 0.0141 7.540 2.690 2.515 0.8444 -0.4813 -0.2352 Baa -0.0059 -3.144 -1.122 -1.049 -0.5676 -0.2122 0.7955 20 H(1) Bbb -0.0054 -2.886 -1.030 -0.963 0.3013 0.8456 0.4406 Bcc 0.0113 6.030 2.152 2.012 0.7661 -0.4898 0.4161 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020029484 0.000168020 0.027318896 2 6 0.004132980 -0.000247167 0.005980647 3 6 -0.020513475 0.000042226 0.019511535 4 6 -0.018886370 -0.000010544 -0.013063762 5 6 -0.001616864 0.000002786 -0.021385039 6 6 0.021419761 -0.000096058 -0.010173940 7 6 0.020098103 -0.000093568 0.020117542 8 1 0.004412306 0.000102543 0.007103024 9 1 0.002113249 0.000007851 -0.001189425 10 1 0.000037458 0.000022633 -0.002549149 11 1 -0.002095586 -0.000004596 -0.001147037 12 1 -0.002033125 0.000012222 0.000570438 13 6 0.027501560 0.017606163 -0.036642456 14 6 -0.024428052 -0.031777936 0.033145105 15 1 0.000398709 0.012216677 -0.011941152 16 1 0.010625725 0.006096200 -0.010863928 17 1 -0.005433278 -0.004281841 -0.000563085 18 1 -0.004190099 0.000810263 0.002255000 19 1 0.003960893 0.001123707 -0.003261812 20 1 0.004525589 -0.001699579 -0.003221403 ------------------------------------------------------------------- Cartesian Forces: Max 0.036642456 RMS 0.013076535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039957997 RMS 0.009406120 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01154 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03840 0.04356 0.04356 Eigenvalues --- 0.05410 0.05410 0.08669 0.08669 0.12376 Eigenvalues --- 0.12376 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-3.58947751D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.15713436 RMS(Int)= 0.00866895 Iteration 2 RMS(Cart)= 0.01216455 RMS(Int)= 0.00317257 Iteration 3 RMS(Cart)= 0.00005511 RMS(Int)= 0.00317223 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00317223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00377 0.00000 0.01027 0.01027 2.92045 R2 2.91018 0.00399 0.00000 0.01085 0.01085 2.92103 R3 2.05980 0.00387 0.00000 0.00881 0.00881 2.06861 R4 2.05980 0.00459 0.00000 0.01045 0.01045 2.07025 R5 2.69191 -0.01968 0.00000 -0.03760 -0.03757 2.65434 R6 2.69191 -0.01715 0.00000 -0.03255 -0.03254 2.65938 R7 2.69191 -0.02626 0.00000 -0.05073 -0.05071 2.64120 R8 2.05980 -0.00205 0.00000 -0.00465 -0.00465 2.05515 R9 2.69191 -0.02713 0.00000 -0.05269 -0.05270 2.63921 R10 2.05980 -0.00239 0.00000 -0.00543 -0.00543 2.05437 R11 2.69191 -0.02842 0.00000 -0.05498 -0.05501 2.63691 R12 2.05980 -0.00255 0.00000 -0.00580 -0.00580 2.05400 R13 2.69191 -0.02325 0.00000 -0.04457 -0.04459 2.64733 R14 2.05980 -0.00243 0.00000 -0.00552 -0.00552 2.05429 R15 2.05980 -0.00737 0.00000 -0.01677 -0.01677 2.04303 R16 2.91018 -0.01034 0.00000 -0.02813 -0.02813 2.88205 R17 2.05980 0.00587 0.00000 0.01335 0.01335 2.07315 R18 2.05980 0.00339 0.00000 0.00771 0.00771 2.06751 R19 2.05980 0.00361 0.00000 0.00820 0.00820 2.06800 R20 2.05980 0.00365 0.00000 0.00831 0.00831 2.06811 A1 1.91063 0.03996 0.00000 0.14873 0.14803 2.05867 A2 1.91063 -0.01114 0.00000 -0.02906 -0.03008 1.88056 A3 1.91063 -0.01164 0.00000 -0.03236 -0.03337 1.87726 A4 1.91063 -0.01034 0.00000 -0.02960 -0.03063 1.88000 A5 1.91063 -0.00996 0.00000 -0.02799 -0.02886 1.88178 A6 1.91063 0.00311 0.00000 -0.02972 -0.03176 1.87888 A7 2.09440 -0.01233 0.00000 -0.03796 -0.03798 2.05642 A8 2.09440 0.02464 0.00000 0.07500 0.07498 2.16937 A9 2.09440 -0.01232 0.00000 -0.03705 -0.03700 2.05740 A10 2.09440 0.00724 0.00000 0.02417 0.02422 2.11861 A11 2.09440 -0.00416 0.00000 -0.01449 -0.01451 2.07989 A12 2.09440 -0.00308 0.00000 -0.00968 -0.00971 2.08469 A13 2.09440 0.00084 0.00000 0.00094 0.00094 2.09533 A14 2.09440 -0.00036 0.00000 -0.00022 -0.00022 2.09417 A15 2.09440 -0.00048 0.00000 -0.00072 -0.00072 2.09368 A16 2.09440 -0.00230 0.00000 -0.00994 -0.00998 2.08441 A17 2.09440 0.00111 0.00000 0.00479 0.00482 2.09921 A18 2.09440 0.00119 0.00000 0.00514 0.00517 2.09956 A19 2.09440 0.00246 0.00000 0.00751 0.00747 2.10186 A20 2.09440 -0.00126 0.00000 -0.00388 -0.00386 2.09054 A21 2.09440 -0.00120 0.00000 -0.00363 -0.00361 2.09079 A22 2.09440 0.00407 0.00000 0.01436 0.01436 2.10876 A23 2.09440 0.00203 0.00000 0.01094 0.01094 2.10533 A24 2.09440 -0.00610 0.00000 -0.02530 -0.02530 2.06910 A25 1.91063 0.01117 0.00000 0.04266 0.04248 1.95311 A26 1.91063 -0.00057 0.00000 0.00284 0.00322 1.91385 A27 1.91063 -0.00187 0.00000 0.00359 0.00330 1.91393 A28 1.91063 -0.00633 0.00000 -0.03233 -0.03249 1.87814 A29 1.91063 -0.00234 0.00000 -0.00141 -0.00201 1.90862 A30 1.91063 -0.00006 0.00000 -0.01537 -0.01558 1.89505 A31 1.91063 0.02106 0.00000 0.13057 0.11595 2.02658 A32 1.91063 0.01867 0.00000 0.11992 0.10523 2.01586 A33 1.91063 -0.00480 0.00000 0.05189 0.03116 1.94179 D1 3.14159 0.00006 0.00000 0.00012 0.00002 -3.14157 D2 0.00000 0.00008 0.00000 0.00060 0.00051 0.00051 D3 -1.04720 0.00504 0.00000 0.03716 0.03685 -1.01034 D4 2.09440 0.00507 0.00000 0.03763 0.03734 2.13173 D5 1.04720 -0.00509 0.00000 -0.03685 -0.03646 1.01074 D6 -2.09440 -0.00506 0.00000 -0.03638 -0.03598 -2.13037 D7 3.14159 0.00157 0.00000 0.01557 0.01556 -3.12603 D8 -1.04720 0.00031 0.00000 0.00384 0.00390 -1.04330 D9 1.04720 -0.00126 0.00000 -0.01104 -0.01120 1.03599 D10 1.04720 -0.00293 0.00000 -0.02179 -0.02155 1.02564 D11 3.14159 -0.00419 0.00000 -0.03352 -0.03322 3.10838 D12 -1.04720 -0.00576 0.00000 -0.04840 -0.04832 -1.09552 D13 -1.04720 0.00568 0.00000 0.04987 0.04974 -0.99746 D14 1.04720 0.00443 0.00000 0.03815 0.03808 1.08528 D15 3.14159 0.00285 0.00000 0.02327 0.02297 -3.11862 D16 3.14159 0.00004 0.00000 0.00065 0.00063 -3.14096 D17 -0.00000 0.00003 0.00000 0.00054 0.00052 0.00052 D18 0.00000 0.00001 0.00000 0.00017 0.00018 0.00018 D19 3.14159 0.00001 0.00000 0.00006 0.00007 -3.14152 D20 3.14159 -0.00005 0.00000 -0.00086 -0.00087 3.14072 D21 0.00000 -0.00007 0.00000 -0.00122 -0.00123 -0.00123 D22 -0.00000 -0.00003 0.00000 -0.00038 -0.00038 -0.00038 D23 3.14159 -0.00005 0.00000 -0.00074 -0.00074 3.14085 D24 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 D25 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D26 3.14159 0.00001 0.00000 0.00014 0.00013 -3.14146 D27 0.00000 0.00001 0.00000 0.00010 0.00010 0.00010 D28 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D29 3.14159 0.00001 0.00000 0.00017 0.00017 -3.14142 D30 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D31 -0.00000 0.00001 0.00000 0.00020 0.00020 0.00020 D32 -0.00000 -0.00001 0.00000 -0.00019 -0.00019 -0.00019 D33 3.14159 0.00002 0.00000 0.00029 0.00029 -3.14130 D34 3.14159 -0.00002 0.00000 -0.00038 -0.00038 3.14121 D35 -0.00000 0.00001 0.00000 0.00010 0.00010 0.00010 D36 0.00000 0.00002 0.00000 0.00039 0.00040 0.00040 D37 3.14159 0.00005 0.00000 0.00075 0.00075 -3.14085 D38 3.14159 -0.00001 0.00000 -0.00009 -0.00009 3.14151 D39 -0.00000 0.00002 0.00000 0.00027 0.00026 0.00026 D40 3.14159 0.00893 0.00000 0.10161 0.10577 -3.03582 D41 1.04720 -0.00952 0.00000 -0.11534 -0.11998 0.92722 D42 1.04720 0.00666 0.00000 0.09180 0.09652 1.14372 D43 -1.04720 -0.01179 0.00000 -0.12515 -0.12923 -1.17643 D44 -1.04720 0.01205 0.00000 0.13128 0.13560 -0.91160 D45 3.14159 -0.00640 0.00000 -0.08568 -0.09016 3.05144 Item Value Threshold Converged? Maximum Force 0.039958 0.000450 NO RMS Force 0.009406 0.000300 NO Maximum Displacement 0.591737 0.001800 NO RMS Displacement 0.157446 0.001200 NO Predicted change in Energy=-2.125170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126041 -0.014551 0.071907 2 6 0 -0.109295 -0.005186 1.617221 3 6 0 1.139950 -0.006335 2.259356 4 6 0 1.241928 0.001008 3.653274 5 6 0 0.087347 0.009690 4.439018 6 6 0 -1.163227 0.010969 3.820003 7 6 0 -1.263237 0.003849 2.422691 8 1 0 -2.247349 0.005775 1.975085 9 1 0 -2.065646 0.017986 4.426085 10 1 0 0.162450 0.015580 5.523335 11 1 0 2.220656 -0.000067 4.126490 12 1 0 2.045481 -0.013189 1.657106 13 6 0 -1.499205 -0.013284 -0.637834 14 6 0 -1.355140 -0.045157 -2.155792 15 1 0 -2.281175 0.057566 -2.729800 16 1 0 -0.729457 -0.850482 -2.552877 17 1 0 -2.069438 -0.901870 -0.339838 18 1 0 -2.063690 0.877262 -0.345782 19 1 0 0.428084 0.864184 -0.273135 20 1 0 0.421619 -0.903730 -0.259177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545433 0.000000 3 C 2.527396 1.404618 0.000000 4 C 3.833767 2.443636 1.397663 0.000000 5 C 4.372388 2.828679 2.420570 1.396612 0.000000 6 C 3.889040 2.441983 2.782183 2.410947 1.395390 7 C 2.611463 1.407283 2.408753 2.791092 2.426867 8 H 2.849991 2.167824 3.399229 3.871873 3.394376 9 H 4.766759 3.423092 3.869257 3.396700 2.153047 10 H 5.459140 3.915611 3.407279 2.159309 1.086931 11 H 4.684745 3.424197 2.157348 1.087125 2.156102 12 H 2.688562 2.155161 1.087538 2.151880 3.402036 13 C 1.545740 2.648997 3.919042 5.091917 5.319031 14 C 2.544458 3.973582 5.071539 6.363344 6.750948 15 H 3.535444 4.859794 6.049782 7.291028 7.550109 16 H 2.819997 4.299866 5.231143 6.567169 7.091802 17 H 2.175698 2.911406 4.225869 5.265480 5.321666 18 H 2.173540 2.907189 4.222652 5.261880 5.317325 19 H 1.094661 2.148959 2.770932 4.101720 4.801109 20 H 1.095531 2.147119 2.768452 4.098626 4.797823 6 7 8 9 10 6 C 0.000000 7 C 1.400905 0.000000 8 H 2.139877 1.081125 0.000000 9 H 1.087081 2.158158 2.457756 0.000000 10 H 2.158421 3.412729 4.289209 2.483622 0.000000 11 H 3.397751 3.878202 4.958996 4.296797 2.487495 12 H 3.869692 3.396178 4.304633 4.956771 4.300507 13 C 4.470546 3.069655 2.717982 5.095596 6.381374 14 C 5.979140 4.579668 4.226438 6.620416 7.827884 15 H 6.644690 5.252356 4.705292 7.159240 8.607399 16 H 6.445453 5.076523 4.851764 7.158600 8.171339 17 H 4.354167 3.016928 2.492858 4.853882 6.340335 18 H 4.349145 3.011314 2.485888 4.848615 6.335987 19 H 4.473704 3.296698 3.598514 5.386781 5.864278 20 H 4.470808 3.294671 3.597571 5.384025 5.860866 11 12 13 14 15 11 H 0.000000 12 H 2.475624 0.000000 13 C 6.044527 4.222742 0.000000 14 C 7.228790 5.109152 1.525113 0.000000 15 H 8.202348 6.161973 2.234462 1.094339 0.000000 16 H 7.351212 5.111292 2.227286 1.094396 1.806566 17 H 6.258293 4.659410 1.097066 2.131167 2.584042 18 H 6.255120 4.657225 1.094079 2.151520 2.530365 19 H 4.828762 2.666756 2.148813 2.747942 3.745119 20 H 4.825683 2.664983 2.150776 2.737000 3.785916 16 17 18 19 20 16 H 0.000000 17 H 2.587612 0.000000 18 H 3.104279 1.779151 0.000000 19 H 3.078506 3.059577 2.492867 0.000000 20 H 2.566880 2.492363 3.058789 1.767980 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408291 -0.648107 -0.035842 2 6 0 0.085693 -0.253161 -0.015990 3 6 0 1.037082 -1.286510 -0.017745 4 6 0 2.407805 -1.014008 0.000215 5 6 0 2.857926 0.307925 0.020475 6 6 0 1.928469 1.348703 0.022557 7 6 0 0.555002 1.073407 0.004286 8 1 0 -0.138317 1.902948 0.005757 9 1 0 2.272523 2.379787 0.038008 10 1 0 3.923079 0.523977 0.034319 11 1 0 3.124386 -1.831535 -0.001554 12 1 0 0.697551 -2.319570 -0.033324 13 6 0 -2.457821 0.486704 -0.033991 14 6 0 -3.882977 -0.056342 -0.032768 15 1 0 -4.681139 0.685296 -0.135178 16 1 0 -4.111335 -0.778479 0.757216 17 1 0 -2.335833 1.100692 0.866948 18 1 0 -2.313116 1.123352 -0.911914 19 1 0 -1.580060 -1.259245 -0.927632 20 1 0 -1.595073 -1.278895 0.840175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7336145 0.8483278 0.7273171 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 396.6813874086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.72D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999949 -0.003394 -0.000150 0.009487 Ang= -1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.513820463 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008237643 -0.000407720 0.011248284 2 6 -0.004168553 -0.000186947 -0.006168794 3 6 -0.001196377 0.000052888 0.003270004 4 6 -0.000861510 -0.000016768 -0.003090121 5 6 -0.001031834 -0.000008134 -0.000634261 6 6 0.001859167 0.000005479 -0.001784315 7 6 0.007024158 -0.000009106 -0.000171979 8 1 -0.002723991 -0.000032725 -0.003049116 9 1 -0.000408601 -0.000000803 -0.000587606 10 1 -0.000053051 -0.000003743 -0.000087775 11 1 0.000204890 -0.000001761 -0.000499297 12 1 0.000477056 0.000005246 -0.000374277 13 6 0.013965497 0.007027431 -0.011771158 14 6 -0.012098742 -0.018266645 0.012412915 15 1 0.003264928 0.007514593 0.000099105 16 1 0.005362250 0.006132507 -0.000635313 17 1 -0.004032189 -0.001242447 0.003241849 18 1 -0.003758180 -0.000417360 0.002119905 19 1 0.003099721 -0.000412304 -0.001769497 20 1 0.003313004 0.000268320 -0.001768553 ------------------------------------------------------------------- Cartesian Forces: Max 0.018266645 RMS 0.005120241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186971 RMS 0.002923914 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-02 DEPred=-2.13D-02 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D-01 1.2474D+00 Trust test= 7.35D-01 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01132 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.02373 0.03450 0.04070 Eigenvalues --- 0.05250 0.05374 0.09124 0.10014 0.12681 Eigenvalues --- 0.13293 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16257 0.21974 0.22000 Eigenvalues --- 0.22000 0.23255 0.23967 0.25828 0.28317 Eigenvalues --- 0.28519 0.32003 0.34506 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35498 0.38220 0.38743 Eigenvalues --- 0.41331 0.41790 0.41790 0.44172 RFO step: Lambda=-8.98559916D-03 EMin= 2.36823179D-03 Quartic linear search produced a step of 0.13217. Iteration 1 RMS(Cart)= 0.05591009 RMS(Int)= 0.00619168 Iteration 2 RMS(Cart)= 0.00572163 RMS(Int)= 0.00440018 Iteration 3 RMS(Cart)= 0.00004125 RMS(Int)= 0.00440004 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00440004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92045 -0.01319 0.00136 -0.05107 -0.04972 2.87073 R2 2.92103 -0.00491 0.00143 -0.01973 -0.01830 2.90273 R3 2.06861 0.00180 0.00116 0.00472 0.00588 2.07449 R4 2.07025 0.00197 0.00138 0.00510 0.00648 2.07674 R5 2.65434 -0.00171 -0.00497 -0.00087 -0.00583 2.64852 R6 2.65938 -0.00751 -0.00430 -0.01679 -0.02108 2.63830 R7 2.64120 -0.00372 -0.00670 -0.00430 -0.01100 2.63020 R8 2.05515 0.00060 -0.00062 0.00236 0.00175 2.05690 R9 2.63921 0.00007 -0.00697 0.00611 -0.00086 2.63835 R10 2.05437 -0.00003 -0.00072 0.00045 -0.00027 2.05410 R11 2.63691 -0.00112 -0.00727 0.00299 -0.00429 2.63262 R12 2.05400 -0.00009 -0.00077 0.00031 -0.00046 2.05354 R13 2.64733 -0.00296 -0.00589 -0.00338 -0.00928 2.63805 R14 2.05429 0.00001 -0.00073 0.00060 -0.00013 2.05415 R15 2.04303 0.00374 -0.00222 0.01341 0.01119 2.05422 R16 2.88205 -0.01205 -0.00372 -0.04291 -0.04663 2.83541 R17 2.07315 0.00398 0.00176 0.01109 0.01286 2.08601 R18 2.06751 0.00217 0.00102 0.00598 0.00700 2.07451 R19 2.06800 -0.00211 0.00108 -0.00743 -0.00635 2.06166 R20 2.06811 -0.00122 0.00110 -0.00465 -0.00355 2.06456 A1 2.05867 -0.00890 0.01956 -0.05400 -0.03435 2.02432 A2 1.88056 0.00295 -0.00398 0.01905 0.01507 1.89562 A3 1.87726 0.00279 -0.00441 0.01817 0.01376 1.89103 A4 1.88000 0.00307 -0.00405 0.02015 0.01606 1.89606 A5 1.88178 0.00326 -0.00381 0.02160 0.01776 1.89954 A6 1.87888 -0.00299 -0.00420 -0.02476 -0.02933 1.84954 A7 2.05642 0.00365 -0.00502 0.02007 0.01504 2.07146 A8 2.16937 -0.00584 0.00991 -0.03204 -0.02214 2.14723 A9 2.05740 0.00219 -0.00489 0.01197 0.00710 2.06449 A10 2.11861 -0.00100 0.00320 -0.00716 -0.00395 2.11466 A11 2.07989 0.00045 -0.00192 0.00349 0.00156 2.08145 A12 2.08469 0.00055 -0.00128 0.00368 0.00239 2.08707 A13 2.09533 -0.00046 0.00012 -0.00080 -0.00068 2.09465 A14 2.09417 -0.00032 -0.00003 -0.00328 -0.00330 2.09087 A15 2.09368 0.00078 -0.00009 0.00408 0.00398 2.09766 A16 2.08441 -0.00052 -0.00132 0.00006 -0.00128 2.08313 A17 2.09921 0.00031 0.00064 0.00031 0.00095 2.10016 A18 2.09956 0.00021 0.00068 -0.00036 0.00033 2.09989 A19 2.10186 -0.00027 0.00099 -0.00178 -0.00080 2.10106 A20 2.09054 0.00087 -0.00051 0.00576 0.00525 2.09579 A21 2.09079 -0.00060 -0.00048 -0.00398 -0.00445 2.08634 A22 2.10876 0.00006 0.00190 -0.00229 -0.00039 2.10837 A23 2.10533 -0.00171 0.00145 -0.01169 -0.01024 2.09509 A24 2.06910 0.00165 -0.00334 0.01397 0.01063 2.07972 A25 1.95311 -0.00017 0.00561 0.00286 0.00831 1.96142 A26 1.91385 -0.00018 0.00043 -0.00337 -0.00295 1.91090 A27 1.91393 0.00095 0.00044 0.00967 0.00989 1.92382 A28 1.87814 0.00102 -0.00429 0.01390 0.00959 1.88773 A29 1.90862 0.00047 -0.00027 0.01102 0.01052 1.91914 A30 1.89505 -0.00217 -0.00206 -0.03543 -0.03749 1.85756 A31 2.02658 0.00292 0.01532 0.07160 0.06311 2.08969 A32 2.01586 0.00418 0.01391 0.08123 0.07131 2.08717 A33 1.94179 0.00094 0.00412 0.09623 0.07395 2.01574 D1 -3.14157 0.00007 0.00000 0.00283 0.00282 -3.13875 D2 0.00051 0.00006 0.00007 0.00195 0.00201 0.00251 D3 -1.01034 0.00029 0.00487 0.00714 0.01194 -0.99840 D4 2.13173 0.00028 0.00494 0.00626 0.01112 2.14286 D5 1.01074 -0.00028 -0.00482 -0.00284 -0.00758 1.00316 D6 -2.13037 -0.00030 -0.00475 -0.00372 -0.00840 -2.13877 D7 -3.12603 0.00009 0.00206 0.00593 0.00803 -3.11800 D8 -1.04330 0.00114 0.00052 0.02291 0.02343 -1.01987 D9 1.03599 -0.00105 -0.00148 -0.01663 -0.01815 1.01784 D10 1.02564 -0.00007 -0.00285 0.00216 -0.00057 1.02507 D11 3.10838 0.00098 -0.00439 0.01914 0.01482 3.12320 D12 -1.09552 -0.00121 -0.00639 -0.02040 -0.02676 -1.12227 D13 -0.99746 0.00019 0.00657 0.00971 0.01625 -0.98120 D14 1.08528 0.00124 0.00503 0.02669 0.03165 1.11693 D15 -3.11862 -0.00096 0.00304 -0.01284 -0.00993 -3.12855 D16 -3.14096 -0.00001 0.00008 -0.00045 -0.00038 -3.14134 D17 0.00052 -0.00000 0.00007 -0.00033 -0.00027 0.00025 D18 0.00018 0.00001 0.00002 0.00037 0.00039 0.00057 D19 -3.14152 0.00001 0.00001 0.00048 0.00049 -3.14103 D20 3.14072 0.00001 -0.00011 0.00069 0.00057 3.14130 D21 -0.00123 0.00002 -0.00016 0.00112 0.00095 -0.00028 D22 -0.00038 -0.00000 -0.00005 -0.00019 -0.00024 -0.00063 D23 3.14085 0.00001 -0.00010 0.00023 0.00013 3.14099 D24 0.00002 -0.00000 0.00000 -0.00022 -0.00021 -0.00019 D25 3.14158 -0.00000 -0.00000 -0.00008 -0.00008 3.14150 D26 -3.14146 -0.00001 0.00002 -0.00033 -0.00032 3.14140 D27 0.00010 -0.00000 0.00001 -0.00019 -0.00018 -0.00009 D28 -0.00002 -0.00000 -0.00000 -0.00012 -0.00012 -0.00014 D29 -3.14142 -0.00000 0.00002 -0.00001 0.00001 -3.14141 D30 -3.14158 -0.00001 0.00000 -0.00025 -0.00025 3.14135 D31 0.00020 -0.00000 0.00003 -0.00015 -0.00012 0.00008 D32 -0.00019 0.00001 -0.00002 0.00029 0.00027 0.00008 D33 -3.14130 0.00000 0.00004 0.00002 0.00006 -3.14124 D34 3.14121 0.00000 -0.00005 0.00019 0.00014 3.14135 D35 0.00010 -0.00000 0.00001 -0.00008 -0.00007 0.00003 D36 0.00040 -0.00000 0.00005 -0.00014 -0.00008 0.00031 D37 -3.14085 -0.00001 0.00010 -0.00055 -0.00045 -3.14130 D38 3.14151 0.00000 -0.00001 0.00014 0.00013 -3.14155 D39 0.00026 -0.00001 0.00003 -0.00027 -0.00024 0.00002 D40 -3.03582 0.00430 0.01398 0.15239 0.16962 -2.86620 D41 0.92722 -0.00507 -0.01586 -0.16849 -0.18769 0.73953 D42 1.14372 0.00396 0.01276 0.14573 0.16178 1.30550 D43 -1.17643 -0.00541 -0.01708 -0.17515 -0.19553 -1.37195 D44 -0.91160 0.00571 0.01792 0.17411 0.19537 -0.71623 D45 3.05144 -0.00366 -0.01192 -0.14677 -0.16193 2.88950 Item Value Threshold Converged? Maximum Force 0.013187 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.208406 0.001800 NO RMS Displacement 0.057966 0.001200 NO Predicted change in Energy=-5.518960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105416 -0.039090 0.076379 2 6 0 -0.085326 -0.016914 1.595208 3 6 0 1.152977 -0.009815 2.251604 4 6 0 1.231472 0.010047 3.641089 5 6 0 0.063861 0.023524 4.406434 6 6 0 -1.173001 0.017040 3.765404 7 6 0 -1.245684 -0.002829 2.371444 8 1 0 -2.221252 -0.007290 1.891948 9 1 0 -2.089543 0.027711 4.349725 10 1 0 0.119170 0.039221 5.491599 11 1 0 2.203699 0.015114 4.127177 12 1 0 2.067760 -0.020053 1.661844 13 6 0 -1.494957 -0.041931 -0.578330 14 6 0 -1.420786 -0.096985 -2.075921 15 1 0 -2.300657 0.152534 -2.670738 16 1 0 -0.702712 -0.765784 -2.556206 17 1 0 -2.064549 -0.920820 -0.229554 18 1 0 -2.064611 0.842139 -0.263616 19 1 0 0.455175 0.828993 -0.294129 20 1 0 0.448994 -0.924794 -0.264027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519124 0.000000 3 C 2.513169 1.401535 0.000000 4 C 3.807472 2.433170 1.391842 0.000000 5 C 4.333815 2.815472 2.414658 1.396155 0.000000 6 C 3.840806 2.427743 2.775334 2.407694 1.393122 7 C 2.562976 1.396127 2.401663 2.783607 2.420080 8 H 2.788200 2.156461 3.393343 3.870543 3.397842 9 H 4.711975 3.406793 3.862311 3.395823 2.154155 10 H 5.420441 3.902157 3.401283 2.159272 1.086687 11 H 4.663038 3.413434 2.149980 1.086984 2.158000 12 H 2.690123 2.154120 1.088463 2.148882 3.398571 13 C 1.536058 2.590744 3.875708 5.023905 5.223224 14 C 2.523082 3.907307 5.035805 6.303184 6.651287 15 H 3.521711 4.809854 6.015264 7.234321 7.462838 16 H 2.795594 4.263356 5.208657 6.538306 7.049042 17 H 2.170079 2.839740 4.163958 5.168380 5.187899 18 H 2.174995 2.847941 4.171934 5.177187 5.197104 19 H 1.097773 2.139461 2.769708 4.093807 4.785101 20 H 1.098962 2.136936 2.767883 4.090981 4.781300 6 7 8 9 10 6 C 0.000000 7 C 1.395995 0.000000 8 H 2.146919 1.087046 0.000000 9 H 1.087012 2.150959 2.461552 0.000000 10 H 2.156374 3.405872 4.293859 2.486447 0.000000 11 H 3.396025 3.870552 4.957514 4.299025 2.491484 12 H 3.863790 3.388619 4.295199 4.950773 4.297388 13 C 4.356049 2.960546 2.575069 4.964283 6.281404 14 C 5.847690 4.451806 4.048799 6.461556 7.723819 15 H 6.535586 5.153708 4.566175 7.024745 8.514232 16 H 6.387232 5.015840 4.761024 7.088357 8.129618 17 H 4.199301 2.877227 2.315138 4.676551 6.198540 18 H 4.208178 2.885854 2.322180 4.684744 6.207744 19 H 4.448599 3.269576 3.555497 5.355653 5.849042 20 H 4.444573 3.266138 3.552500 5.351461 5.845112 11 12 13 14 15 11 H 0.000000 12 H 2.469329 0.000000 13 C 5.985408 4.208540 0.000000 14 C 7.185255 5.113390 1.500437 0.000000 15 H 8.155965 6.155008 2.250587 1.090981 0.000000 16 H 7.329709 5.101331 2.250246 1.092518 1.846579 17 H 6.170497 4.633007 1.103869 2.121840 2.677165 18 H 6.179119 4.639749 1.097785 2.140307 2.515056 19 H 4.823659 2.673414 2.154598 2.747989 3.701415 20 H 4.821316 2.673563 2.158050 2.732088 3.809656 16 17 18 19 20 16 H 0.000000 17 H 2.700360 0.000000 18 H 3.113864 1.763288 0.000000 19 H 3.000168 3.068391 2.520005 0.000000 20 H 2.570175 2.513783 3.072501 1.754056 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389211 -0.681062 -0.028069 2 6 0 0.076739 -0.282962 -0.012467 3 6 0 1.048269 -1.293111 -0.017970 4 6 0 2.405896 -0.986717 -0.003992 5 6 0 2.820869 0.346197 0.015677 6 6 0 1.864519 1.359190 0.020932 7 6 0 0.504188 1.045980 0.006779 8 1 0 -0.225014 1.852155 0.010925 9 1 0 2.174448 2.400975 0.035867 10 1 0 3.879510 0.591253 0.026480 11 1 0 3.140528 -1.787859 -0.008539 12 1 0 0.732637 -2.334691 -0.033454 13 6 0 -2.400608 0.475027 -0.024968 14 6 0 -3.820912 -0.008468 -0.008302 15 1 0 -4.629382 0.678714 -0.262071 16 1 0 -4.099068 -0.842988 0.639617 17 1 0 -2.240192 1.102223 0.869134 18 1 0 -2.236333 1.125360 -0.893998 19 1 0 -1.573216 -1.305769 -0.911805 20 1 0 -1.582407 -1.323822 0.842133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7296737 0.8745676 0.7460003 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.6900357204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.56D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000392 0.000079 -0.003118 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.518425237 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002415888 -0.000094187 0.002273450 2 6 0.001101510 -0.000116235 -0.002942252 3 6 0.001419886 0.000048721 0.000911179 4 6 0.001039673 0.000003801 0.000253860 5 6 -0.000688692 0.000019242 0.001112390 6 6 -0.000618927 0.000028030 0.001864890 7 6 -0.002524167 0.000037269 0.000074661 8 1 0.000864317 -0.000021410 0.000907594 9 1 -0.000065454 0.000006791 0.000176601 10 1 0.000021884 -0.000001727 0.000072097 11 1 0.000073740 -0.000000104 0.000163379 12 1 -0.000033089 -0.000005439 -0.000122300 13 6 0.003622814 0.000005406 -0.008344470 14 6 -0.003508968 -0.004486009 -0.000549114 15 1 0.002508184 0.001547240 0.001598233 16 1 -0.000151529 0.003212340 0.001803412 17 1 -0.000775511 0.000080263 0.002770149 18 1 -0.000623859 -0.000309161 0.000260098 19 1 0.000482040 -0.000128578 -0.001064241 20 1 0.000272036 0.000173746 -0.001219617 ------------------------------------------------------------------- Cartesian Forces: Max 0.008344470 RMS 0.001782503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003553161 RMS 0.001014750 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.60D-03 DEPred=-5.52D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 8.4853D-01 1.4168D+00 Trust test= 8.34D-01 RLast= 4.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01136 0.01732 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03565 0.03964 Eigenvalues --- 0.04843 0.05330 0.09290 0.09815 0.12791 Eigenvalues --- 0.13146 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16081 0.16576 0.21833 0.21997 Eigenvalues --- 0.22003 0.23172 0.23448 0.25077 0.28009 Eigenvalues --- 0.28533 0.33103 0.34272 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34951 0.35978 0.38225 0.40223 Eigenvalues --- 0.41350 0.41790 0.41859 0.44648 RFO step: Lambda=-9.52867337D-04 EMin= 2.36806954D-03 Quartic linear search produced a step of 0.22127. Iteration 1 RMS(Cart)= 0.02173600 RMS(Int)= 0.00190166 Iteration 2 RMS(Cart)= 0.00107258 RMS(Int)= 0.00159333 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00159333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87073 0.00248 -0.01100 0.01620 0.00520 2.87593 R2 2.90273 0.00008 -0.00405 0.00196 -0.00208 2.90064 R3 2.07449 0.00050 0.00130 0.00056 0.00186 2.07635 R4 2.07674 0.00037 0.00143 -0.00007 0.00137 2.07811 R5 2.64852 0.00242 -0.00129 0.01008 0.00880 2.65732 R6 2.63830 0.00355 -0.00466 0.01511 0.01045 2.64875 R7 2.63020 0.00139 -0.00243 0.00818 0.00574 2.63595 R8 2.05690 0.00004 0.00039 0.00018 0.00057 2.05747 R9 2.63835 0.00129 -0.00019 0.00660 0.00640 2.64475 R10 2.05410 0.00014 -0.00006 0.00083 0.00077 2.05487 R11 2.63262 0.00032 -0.00095 0.00438 0.00343 2.63605 R12 2.05354 0.00007 -0.00010 0.00064 0.00054 2.05408 R13 2.63805 0.00224 -0.00205 0.01031 0.00826 2.64631 R14 2.05415 0.00015 -0.00003 0.00086 0.00083 2.05498 R15 2.05422 -0.00118 0.00248 -0.00458 -0.00211 2.05211 R16 2.83541 -0.00291 -0.01032 -0.00520 -0.01552 2.81990 R17 2.08601 0.00121 0.00284 0.00194 0.00479 2.09080 R18 2.07451 0.00015 0.00155 -0.00077 0.00078 2.07529 R19 2.06166 -0.00254 -0.00140 -0.00866 -0.01006 2.05159 R20 2.06456 -0.00286 -0.00079 -0.01013 -0.01092 2.05364 A1 2.02432 0.00266 -0.00760 0.01362 0.00604 2.03036 A2 1.89562 -0.00031 0.00333 0.00405 0.00741 1.90304 A3 1.89103 -0.00017 0.00305 0.00514 0.00822 1.89925 A4 1.89606 -0.00103 0.00355 -0.00745 -0.00394 1.89213 A5 1.89954 -0.00125 0.00393 -0.01034 -0.00644 1.89310 A6 1.84954 -0.00011 -0.00649 -0.00674 -0.01331 1.83623 A7 2.07146 0.00014 0.00333 0.00083 0.00415 2.07561 A8 2.14723 0.00168 -0.00490 0.00631 0.00141 2.14864 A9 2.06449 -0.00182 0.00157 -0.00714 -0.00556 2.05893 A10 2.11466 0.00067 -0.00087 0.00275 0.00188 2.11654 A11 2.08145 -0.00046 0.00035 -0.00212 -0.00178 2.07967 A12 2.08707 -0.00021 0.00053 -0.00062 -0.00010 2.08698 A13 2.09465 0.00045 -0.00015 0.00174 0.00159 2.09624 A14 2.09087 -0.00011 -0.00073 0.00045 -0.00028 2.09059 A15 2.09766 -0.00034 0.00088 -0.00219 -0.00131 2.09635 A16 2.08313 -0.00001 -0.00028 -0.00027 -0.00056 2.08257 A17 2.10016 -0.00001 0.00021 -0.00003 0.00018 2.10034 A18 2.09989 0.00003 0.00007 0.00030 0.00038 2.10027 A19 2.10106 0.00005 -0.00018 -0.00038 -0.00056 2.10050 A20 2.09579 -0.00014 0.00116 -0.00129 -0.00012 2.09567 A21 2.08634 0.00009 -0.00098 0.00167 0.00069 2.08702 A22 2.10837 0.00066 -0.00009 0.00331 0.00322 2.11159 A23 2.09509 0.00011 -0.00227 0.00189 -0.00038 2.09471 A24 2.07972 -0.00077 0.00235 -0.00520 -0.00285 2.07688 A25 1.96142 0.00082 0.00184 0.00499 0.00673 1.96815 A26 1.91090 -0.00138 -0.00065 -0.00900 -0.00993 1.90097 A27 1.92382 0.00011 0.00219 -0.00593 -0.00383 1.91999 A28 1.88773 0.00159 0.00212 0.02755 0.02968 1.91740 A29 1.91914 -0.00066 0.00233 -0.00741 -0.00505 1.91408 A30 1.85756 -0.00053 -0.00829 -0.01045 -0.01880 1.83876 A31 2.08969 0.00025 0.01396 0.00778 0.01283 2.10252 A32 2.08717 -0.00034 0.01578 0.00303 0.00989 2.09706 A33 2.01574 0.00098 0.01636 0.02564 0.03272 2.04846 D1 -3.13875 -0.00003 0.00062 0.00716 0.00779 -3.13096 D2 0.00251 -0.00005 0.00044 0.00591 0.00636 0.00887 D3 -0.99840 0.00025 0.00264 0.01023 0.01288 -0.98552 D4 2.14286 0.00023 0.00246 0.00898 0.01145 2.15431 D5 1.00316 -0.00013 -0.00168 0.00710 0.00541 1.00856 D6 -2.13877 -0.00014 -0.00186 0.00585 0.00398 -2.13479 D7 -3.11800 -0.00058 0.00178 -0.00510 -0.00329 -3.12129 D8 -1.01987 0.00102 0.00518 0.02674 0.03185 -0.98802 D9 1.01784 -0.00038 -0.00402 0.00528 0.00130 1.01914 D10 1.02507 -0.00123 -0.00013 -0.01423 -0.01429 1.01078 D11 3.12320 0.00036 0.00328 0.01761 0.02085 -3.13914 D12 -1.12227 -0.00104 -0.00592 -0.00385 -0.00970 -1.13197 D13 -0.98120 0.00010 0.00360 0.00319 0.00678 -0.97442 D14 1.11693 0.00170 0.00700 0.03503 0.04192 1.15885 D15 -3.12855 0.00030 -0.00220 0.01357 0.01137 -3.11718 D16 -3.14134 -0.00001 -0.00008 -0.00088 -0.00097 3.14088 D17 0.00025 -0.00001 -0.00006 -0.00096 -0.00102 -0.00077 D18 0.00057 0.00000 0.00009 0.00030 0.00039 0.00096 D19 -3.14103 0.00000 0.00011 0.00022 0.00033 -3.14070 D20 3.14130 0.00001 0.00013 0.00097 0.00109 -3.14080 D21 -0.00028 0.00002 0.00021 0.00191 0.00212 0.00184 D22 -0.00063 -0.00000 -0.00005 -0.00027 -0.00032 -0.00095 D23 3.14099 0.00001 0.00003 0.00068 0.00071 -3.14149 D24 -0.00019 -0.00000 -0.00005 -0.00018 -0.00022 -0.00042 D25 3.14150 -0.00000 -0.00002 -0.00020 -0.00021 3.14129 D26 3.14140 -0.00000 -0.00007 -0.00010 -0.00017 3.14124 D27 -0.00009 -0.00000 -0.00004 -0.00012 -0.00016 -0.00024 D28 -0.00014 0.00000 -0.00003 0.00001 -0.00002 -0.00015 D29 -3.14141 -0.00000 0.00000 -0.00012 -0.00012 -3.14153 D30 3.14135 0.00000 -0.00006 0.00003 -0.00003 3.14132 D31 0.00008 -0.00000 -0.00003 -0.00010 -0.00013 -0.00005 D32 0.00008 -0.00000 0.00006 0.00002 0.00008 0.00016 D33 -3.14124 -0.00000 0.00001 -0.00010 -0.00009 -3.14134 D34 3.14135 0.00000 0.00003 0.00016 0.00019 3.14154 D35 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00004 D36 0.00031 0.00000 -0.00002 0.00011 0.00009 0.00040 D37 -3.14130 -0.00001 -0.00010 -0.00082 -0.00092 3.14096 D38 -3.14155 0.00000 0.00003 0.00024 0.00026 -3.14129 D39 0.00002 -0.00001 -0.00005 -0.00070 -0.00075 -0.00073 D40 -2.86620 0.00105 0.03753 0.04388 0.08226 -2.78394 D41 0.73953 -0.00135 -0.04153 -0.05063 -0.09280 0.64673 D42 1.30550 0.00118 0.03580 0.03335 0.06974 1.37524 D43 -1.37195 -0.00121 -0.04326 -0.06117 -0.10531 -1.47727 D44 -0.71623 0.00128 0.04323 0.03433 0.07834 -0.63789 D45 2.88950 -0.00111 -0.03583 -0.06018 -0.09672 2.79279 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.093739 0.001800 NO RMS Displacement 0.021524 0.001200 NO Predicted change in Energy=-5.447943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113971 -0.057148 0.070660 2 6 0 -0.088368 -0.026602 1.592015 3 6 0 1.153683 -0.010427 2.251121 4 6 0 1.234192 0.018512 3.643377 5 6 0 0.065985 0.032544 4.413970 6 6 0 -1.173996 0.017480 3.775164 7 6 0 -1.249406 -0.011579 2.377132 8 1 0 -2.226183 -0.023448 1.902777 9 1 0 -2.089462 0.028367 4.361979 10 1 0 0.124269 0.055151 5.499145 11 1 0 2.207563 0.030242 4.127973 12 1 0 2.067997 -0.020821 1.660078 13 6 0 -1.500879 -0.059013 -0.587040 14 6 0 -1.433533 -0.117624 -2.076591 15 1 0 -2.278677 0.201347 -2.678787 16 1 0 -0.669428 -0.716179 -2.565346 17 1 0 -2.078950 -0.920567 -0.202747 18 1 0 -2.064826 0.830951 -0.277259 19 1 0 0.451639 0.802454 -0.314615 20 1 0 0.436964 -0.943622 -0.275672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521878 0.000000 3 C 2.522606 1.406191 0.000000 4 C 3.819369 2.441165 1.394882 0.000000 5 C 4.347962 2.826792 2.421333 1.399543 0.000000 6 C 3.853904 2.438579 2.782368 2.411792 1.394938 7 C 2.571207 1.401657 2.406391 2.787928 2.425059 8 H 2.796289 2.160286 3.397795 3.873712 3.400479 9 H 4.724966 3.417616 3.869783 3.400465 2.156078 10 H 5.434871 3.913766 3.407882 2.162672 1.086974 11 H 4.675356 3.421347 2.152880 1.087392 2.160591 12 H 2.699732 2.157447 1.088765 2.151801 3.405117 13 C 1.534955 2.597021 3.886414 5.038159 5.241522 14 C 2.521029 3.908507 5.043240 6.312949 6.663219 15 H 3.508879 4.805119 6.010818 7.234876 7.472158 16 H 2.773333 4.254033 5.198093 6.535425 7.057781 17 H 2.163651 2.825377 4.159295 5.162504 5.179116 18 H 2.171544 2.852362 4.178447 5.187963 5.213966 19 H 1.098757 2.148064 2.781481 4.110067 4.806351 20 H 1.099687 2.145963 2.787332 4.113420 4.804506 6 7 8 9 10 6 C 0.000000 7 C 1.400366 0.000000 8 H 2.148163 1.085932 0.000000 9 H 1.087451 2.155669 2.463545 0.000000 10 H 2.158477 3.411510 4.297053 2.488868 0.000000 11 H 3.399938 3.875284 4.961097 4.303392 2.494162 12 H 3.871120 3.394026 4.301034 4.958543 4.303752 13 C 4.375103 2.975198 2.593554 4.984662 6.300459 14 C 5.859065 4.458789 4.058638 6.473542 7.736173 15 H 6.550390 5.164015 4.587377 7.045433 8.524910 16 H 6.402726 5.026024 4.781996 7.110463 8.140081 17 H 4.186006 2.858352 2.293411 4.662329 6.190134 18 H 4.228173 2.901820 2.347039 4.708214 6.225821 19 H 4.470476 3.286594 3.573468 5.378377 5.870727 20 H 4.464099 3.278707 3.561561 5.369861 5.868888 11 12 13 14 15 11 H 0.000000 12 H 2.472366 0.000000 13 C 5.999321 4.217567 0.000000 14 C 7.195559 5.121794 1.492224 0.000000 15 H 8.153994 6.145623 2.246812 1.085657 0.000000 16 H 7.323574 5.082443 2.244298 1.086741 1.855911 17 H 6.167119 4.634309 1.106401 2.138358 2.725685 18 H 6.188741 4.643169 1.098196 2.129770 2.491881 19 H 4.839026 2.681381 2.151434 2.739521 3.661320 20 H 4.845155 2.694246 2.152840 2.724764 3.802712 16 17 18 19 20 16 H 0.000000 17 H 2.758696 0.000000 18 H 3.094525 1.753159 0.000000 19 H 2.937487 3.063527 2.516904 0.000000 20 H 2.553123 2.517076 3.067257 1.746572 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397316 -0.676673 -0.017332 2 6 0 0.072819 -0.283350 -0.006741 3 6 0 1.047974 -1.296428 -0.017660 4 6 0 2.409060 -0.991344 -0.009536 5 6 0 2.829181 0.343520 0.009328 6 6 0 1.874132 1.360195 0.019666 7 6 0 0.508893 1.048622 0.011453 8 1 0 -0.215695 1.857411 0.020385 9 1 0 2.186958 2.401579 0.034093 10 1 0 3.888834 0.585610 0.015654 11 1 0 3.142554 -1.794050 -0.018016 12 1 0 0.730780 -2.337855 -0.032683 13 6 0 -2.410581 0.476313 -0.019200 14 6 0 -3.825264 0.001864 -0.001820 15 1 0 -4.628850 0.654735 -0.328410 16 1 0 -4.099137 -0.877246 0.575385 17 1 0 -2.220112 1.122655 0.858347 18 1 0 -2.246952 1.118909 -0.894603 19 1 0 -1.592196 -1.311337 -0.892826 20 1 0 -1.599572 -1.316727 0.853722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7181145 0.8706708 0.7426996 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.0286750768 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.66D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000301 -0.000104 0.000589 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519047342 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000169 0.000001094 0.001212934 2 6 0.000385808 0.000084928 0.000895809 3 6 -0.001375800 0.000040149 0.001060398 4 6 -0.001366138 -0.000037166 -0.000845057 5 6 0.000020625 -0.000029727 -0.001570568 6 6 0.001272939 -0.000051038 -0.001083067 7 6 0.001349751 -0.000029679 0.000832744 8 1 0.000216372 0.000085505 0.000382061 9 1 0.000159318 0.000003720 -0.000207920 10 1 0.000068246 0.000004545 -0.000186364 11 1 -0.000179320 -0.000000605 -0.000091484 12 1 -0.000170317 0.000005623 0.000123997 13 6 0.000059831 0.000327790 -0.001304749 14 6 -0.000965427 -0.001589823 0.000496860 15 1 0.000349293 0.000470744 -0.000314994 16 1 0.000378922 0.000516855 -0.000434827 17 1 -0.000034765 -0.000047396 0.000085023 18 1 -0.000435144 0.000357810 0.000397244 19 1 0.000156352 0.000192916 0.000341437 20 1 0.000109623 -0.000306245 0.000210521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589823 RMS 0.000626903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019114 RMS 0.000541547 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.22D-04 DEPred=-5.45D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0398D-01 Trust test= 1.14D+00 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01133 0.01183 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.03504 0.03925 Eigenvalues --- 0.04588 0.05334 0.09313 0.09982 0.12795 Eigenvalues --- 0.13194 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16087 0.16602 0.21744 0.21993 Eigenvalues --- 0.22012 0.22720 0.23282 0.24956 0.28055 Eigenvalues --- 0.28781 0.33255 0.34038 0.34799 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35048 0.36068 0.38235 0.40945 Eigenvalues --- 0.41687 0.41788 0.43493 0.49832 RFO step: Lambda=-1.23663450D-04 EMin= 2.36212342D-03 Quartic linear search produced a step of 0.11570. Iteration 1 RMS(Cart)= 0.01347142 RMS(Int)= 0.00030620 Iteration 2 RMS(Cart)= 0.00025889 RMS(Int)= 0.00017085 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87593 -0.00068 0.00060 -0.00391 -0.00331 2.87263 R2 2.90064 0.00105 -0.00024 0.00327 0.00303 2.90367 R3 2.07635 0.00011 0.00022 0.00052 0.00073 2.07708 R4 2.07811 0.00024 0.00016 0.00088 0.00104 2.07914 R5 2.65732 -0.00172 0.00102 -0.00375 -0.00273 2.65459 R6 2.64875 -0.00166 0.00121 -0.00396 -0.00275 2.64600 R7 2.63595 -0.00202 0.00066 -0.00472 -0.00405 2.63189 R8 2.05747 -0.00021 0.00007 -0.00053 -0.00046 2.05701 R9 2.64475 -0.00193 0.00074 -0.00411 -0.00337 2.64138 R10 2.05487 -0.00020 0.00009 -0.00053 -0.00044 2.05443 R11 2.63605 -0.00164 0.00040 -0.00358 -0.00319 2.63287 R12 2.05408 -0.00018 0.00006 -0.00048 -0.00042 2.05366 R13 2.64631 -0.00196 0.00096 -0.00441 -0.00345 2.64286 R14 2.05498 -0.00025 0.00010 -0.00067 -0.00057 2.05441 R15 2.05211 -0.00036 -0.00024 -0.00074 -0.00098 2.05113 R16 2.81990 0.00027 -0.00180 -0.00081 -0.00261 2.81729 R17 2.09080 0.00008 0.00055 0.00074 0.00130 2.09209 R18 2.07529 0.00063 0.00009 0.00214 0.00223 2.07752 R19 2.05159 0.00004 -0.00116 -0.00076 -0.00192 2.04967 R20 2.05364 0.00018 -0.00126 -0.00030 -0.00156 2.05208 A1 2.03036 0.00149 0.00070 0.00428 0.00498 2.03534 A2 1.90304 -0.00077 0.00086 -0.00419 -0.00334 1.89970 A3 1.89925 -0.00060 0.00095 -0.00287 -0.00192 1.89733 A4 1.89213 -0.00015 -0.00046 0.00163 0.00117 1.89329 A5 1.89310 -0.00034 -0.00075 -0.00033 -0.00108 1.89202 A6 1.83623 0.00027 -0.00154 0.00128 -0.00028 1.83595 A7 2.07561 -0.00059 0.00048 -0.00136 -0.00088 2.07474 A8 2.14864 0.00076 0.00016 0.00167 0.00183 2.15048 A9 2.05893 -0.00017 -0.00064 -0.00031 -0.00096 2.05797 A10 2.11654 0.00022 0.00022 0.00066 0.00088 2.11742 A11 2.07967 -0.00010 -0.00021 -0.00026 -0.00047 2.07920 A12 2.08698 -0.00012 -0.00001 -0.00040 -0.00041 2.08657 A13 2.09624 -0.00006 0.00018 -0.00030 -0.00011 2.09613 A14 2.09059 0.00003 -0.00003 0.00006 0.00003 2.09062 A15 2.09635 0.00003 -0.00015 0.00024 0.00009 2.09644 A16 2.08257 -0.00005 -0.00006 -0.00020 -0.00027 2.08230 A17 2.10034 -0.00005 0.00002 -0.00045 -0.00043 2.09992 A18 2.10027 0.00011 0.00004 0.00065 0.00070 2.10096 A19 2.10050 0.00012 -0.00007 0.00045 0.00038 2.10088 A20 2.09567 0.00003 -0.00001 0.00053 0.00051 2.09618 A21 2.08702 -0.00015 0.00008 -0.00097 -0.00090 2.08613 A22 2.11159 -0.00006 0.00037 -0.00029 0.00008 2.11167 A23 2.09471 0.00029 -0.00004 0.00136 0.00131 2.09603 A24 2.07688 -0.00023 -0.00033 -0.00107 -0.00139 2.07548 A25 1.96815 0.00009 0.00078 0.00068 0.00145 1.96960 A26 1.90097 -0.00011 -0.00115 -0.00264 -0.00382 1.89714 A27 1.91999 -0.00001 -0.00044 0.00048 0.00003 1.92002 A28 1.91740 -0.00001 0.00343 0.00222 0.00566 1.92306 A29 1.91408 0.00010 -0.00058 0.00215 0.00158 1.91566 A30 1.83876 -0.00007 -0.00218 -0.00318 -0.00537 1.83338 A31 2.10252 0.00027 0.00148 0.00256 0.00308 2.10560 A32 2.09706 0.00039 0.00114 0.00365 0.00383 2.10089 A33 2.04846 -0.00044 0.00379 0.00298 0.00577 2.05423 D1 -3.13096 -0.00007 0.00090 -0.00975 -0.00885 -3.13981 D2 0.00887 -0.00007 0.00074 -0.01007 -0.00934 -0.00046 D3 -0.98552 0.00021 0.00149 -0.00785 -0.00637 -0.99189 D4 2.15431 0.00021 0.00133 -0.00818 -0.00686 2.14745 D5 1.00856 -0.00021 0.00063 -0.01009 -0.00947 0.99910 D6 -2.13479 -0.00021 0.00046 -0.01042 -0.00996 -2.14474 D7 -3.12129 0.00003 -0.00038 -0.00934 -0.00972 -3.13101 D8 -0.98802 -0.00000 0.00369 -0.00793 -0.00426 -0.99228 D9 1.01914 -0.00015 0.00015 -0.01296 -0.01280 1.00634 D10 1.01078 0.00009 -0.00165 -0.00818 -0.00983 1.00095 D11 -3.13914 0.00006 0.00241 -0.00677 -0.00437 3.13968 D12 -1.13197 -0.00009 -0.00112 -0.01180 -0.01291 -1.14489 D13 -0.97442 0.00003 0.00078 -0.01034 -0.00955 -0.98397 D14 1.15885 -0.00000 0.00485 -0.00893 -0.00410 1.15475 D15 -3.11718 -0.00015 0.00132 -0.01396 -0.01263 -3.12981 D16 3.14088 0.00001 -0.00011 0.00060 0.00049 3.14137 D17 -0.00077 0.00001 -0.00012 0.00014 0.00002 -0.00075 D18 0.00096 0.00001 0.00004 0.00091 0.00095 0.00191 D19 -3.14070 0.00001 0.00004 0.00045 0.00049 -3.14021 D20 -3.14080 -0.00001 0.00013 -0.00044 -0.00031 -3.14111 D21 0.00184 -0.00004 0.00025 -0.00221 -0.00196 -0.00012 D22 -0.00095 -0.00001 -0.00004 -0.00076 -0.00080 -0.00175 D23 -3.14149 -0.00004 0.00008 -0.00253 -0.00245 3.13924 D24 -0.00042 -0.00001 -0.00003 -0.00053 -0.00055 -0.00097 D25 3.14129 -0.00000 -0.00002 -0.00018 -0.00021 3.14108 D26 3.14124 -0.00000 -0.00002 -0.00007 -0.00009 3.14115 D27 -0.00024 0.00000 -0.00002 0.00027 0.00026 0.00001 D28 -0.00015 -0.00000 -0.00000 -0.00002 -0.00002 -0.00017 D29 -3.14153 0.00001 -0.00001 0.00057 0.00055 -3.14098 D30 3.14132 -0.00001 -0.00000 -0.00036 -0.00036 3.14096 D31 -0.00005 0.00000 -0.00002 0.00022 0.00021 0.00016 D32 0.00016 0.00000 0.00001 0.00015 0.00016 0.00032 D33 -3.14134 0.00002 -0.00001 0.00099 0.00098 -3.14035 D34 3.14154 -0.00001 0.00002 -0.00043 -0.00041 3.14113 D35 0.00004 0.00001 0.00000 0.00041 0.00041 0.00045 D36 0.00040 0.00000 0.00001 0.00025 0.00026 0.00066 D37 3.14096 0.00003 -0.00011 0.00200 0.00189 -3.14033 D38 -3.14129 -0.00001 0.00003 -0.00059 -0.00056 3.14134 D39 -0.00073 0.00002 -0.00009 0.00116 0.00107 0.00035 D40 -2.78394 0.00030 0.00952 0.00683 0.01642 -2.76752 D41 0.64673 -0.00049 -0.01074 -0.03057 -0.04135 0.60538 D42 1.37524 0.00039 0.00807 0.00815 0.01626 1.39151 D43 -1.47727 -0.00040 -0.01218 -0.02924 -0.04151 -1.51878 D44 -0.63789 0.00042 0.00906 0.00950 0.01863 -0.61926 D45 2.79279 -0.00036 -0.01119 -0.02790 -0.03915 2.75364 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.076548 0.001800 NO RMS Displacement 0.013442 0.001200 NO Predicted change in Energy=-6.566707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119657 -0.061957 0.074125 2 6 0 -0.092626 -0.028163 1.593637 3 6 0 1.149359 -0.015178 2.249854 4 6 0 1.233517 0.015922 3.639699 5 6 0 0.068805 0.036096 4.412207 6 6 0 -1.171157 0.024951 3.776974 7 6 0 -1.250256 -0.006483 2.381028 8 1 0 -2.228502 -0.013377 1.910805 9 1 0 -2.085297 0.041546 4.365164 10 1 0 0.130362 0.060958 5.496928 11 1 0 2.207976 0.024888 4.121634 12 1 0 2.062105 -0.030285 1.656941 13 6 0 -1.505394 -0.072469 -0.589672 14 6 0 -1.434004 -0.120421 -2.078035 15 1 0 -2.272553 0.207934 -2.682568 16 1 0 -0.642318 -0.675671 -2.572142 17 1 0 -2.075917 -0.940395 -0.206462 18 1 0 -2.080697 0.809359 -0.273396 19 1 0 0.444197 0.799698 -0.310241 20 1 0 0.436671 -0.946933 -0.269145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520128 0.000000 3 C 2.519203 1.404748 0.000000 4 C 3.814507 2.438640 1.392738 0.000000 5 C 4.343281 2.823920 2.417850 1.397758 0.000000 6 C 3.850234 2.435778 2.778220 2.408606 1.393253 7 C 2.569656 1.400201 2.403214 2.784580 2.422277 8 H 2.796959 2.159347 3.394835 3.869819 3.396628 9 H 4.720961 3.414229 3.865328 3.397276 2.154623 10 H 5.429955 3.910671 3.404063 2.160620 1.086751 11 H 4.669876 3.418531 2.150776 1.087158 2.158845 12 H 2.695625 2.155662 1.088522 2.149424 3.401344 13 C 1.536556 2.600907 3.887661 5.039546 5.244872 14 C 2.522443 3.910113 5.041375 6.310843 6.663796 15 H 3.508156 4.805596 6.007333 7.231905 7.473106 16 H 2.766324 4.251487 5.186328 6.525643 7.056447 17 H 2.162715 2.829482 4.158356 5.163318 5.185121 18 H 2.173855 2.853013 4.180899 5.189014 5.212790 19 H 1.099144 2.144361 2.777654 4.103578 4.798491 20 H 1.100235 2.143420 2.778749 4.103793 4.797575 6 7 8 9 10 6 C 0.000000 7 C 1.398539 0.000000 8 H 2.145235 1.085413 0.000000 9 H 1.087150 2.153229 2.459146 0.000000 10 H 2.157195 3.408737 4.293022 2.488054 0.000000 11 H 3.396665 3.871701 4.956971 4.300207 2.491830 12 H 3.866727 3.390665 4.298144 4.953845 4.299472 13 C 4.380503 2.982366 2.603606 4.989958 6.303983 14 C 5.862709 4.464301 4.068603 6.478057 7.736938 15 H 6.555321 5.170209 4.598912 7.052182 8.526415 16 H 6.409510 5.035007 4.801190 7.121994 8.139382 17 H 4.197410 2.872109 2.316347 4.675902 6.196696 18 H 4.224697 2.898482 2.338691 4.701680 6.224591 19 H 4.462614 3.280857 3.568957 5.369594 5.862375 20 H 4.461026 3.279266 3.567472 5.367889 5.861507 11 12 13 14 15 11 H 0.000000 12 H 2.469622 0.000000 13 C 5.999583 4.216171 0.000000 14 C 7.191733 5.116732 1.490846 0.000000 15 H 8.148976 6.138188 2.246636 1.084639 0.000000 16 H 7.309008 5.061183 2.244759 1.085915 1.857585 17 H 6.165706 4.628585 1.107087 2.141774 2.736498 18 H 6.190671 4.646936 1.099375 2.130592 2.490507 19 H 4.832469 2.678862 2.153988 2.738495 3.654976 20 H 4.833311 2.681807 2.153843 2.730317 3.807653 16 17 18 19 20 16 H 0.000000 17 H 2.778800 0.000000 18 H 3.091680 1.751040 0.000000 19 H 2.910915 3.064257 2.525182 0.000000 20 H 2.557654 2.513379 3.069483 1.747130 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395315 -0.671361 -0.016887 2 6 0 0.073516 -0.279920 -0.006963 3 6 0 1.045788 -1.293776 -0.016955 4 6 0 2.405609 -0.992876 -0.008835 5 6 0 2.828688 0.339203 0.008435 6 6 0 1.877187 1.356907 0.017171 7 6 0 0.512883 1.049463 0.009142 8 1 0 -0.208008 1.860884 0.015033 9 1 0 2.191844 2.397452 0.029439 10 1 0 3.888858 0.578022 0.014237 11 1 0 3.136768 -1.797402 -0.016408 12 1 0 0.726244 -2.334246 -0.030831 13 6 0 -2.414304 0.478675 -0.007730 14 6 0 -3.826501 0.000863 -0.003872 15 1 0 -4.629960 0.647969 -0.338758 16 1 0 -4.097470 -0.907123 0.526553 17 1 0 -2.223803 1.114613 0.878235 18 1 0 -2.246882 1.136504 -0.872517 19 1 0 -1.588913 -1.301331 -0.896531 20 1 0 -1.593975 -1.318414 0.850508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7305717 0.8705733 0.7428125 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2378926571 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.61D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000722 -0.000004 0.000243 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519126628 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274041 0.000050188 -0.000263305 2 6 -0.000110376 -0.000028989 0.000474061 3 6 -0.000232090 -0.000074991 -0.000225904 4 6 -0.000078941 0.000035519 0.000056636 5 6 0.000061029 0.000002204 -0.000037002 6 6 0.000066158 0.000032843 -0.000182040 7 6 0.000362560 0.000009418 0.000041487 8 1 -0.000106723 -0.000039882 -0.000019800 9 1 -0.000003837 -0.000013622 -0.000007624 10 1 0.000003629 -0.000013838 0.000002073 11 1 -0.000007713 0.000000414 -0.000005973 12 1 0.000012151 -0.000012565 -0.000012595 13 6 -0.000192104 0.000399818 0.000949003 14 6 -0.000309810 -0.000852590 0.000689685 15 1 -0.000120558 0.000266183 -0.000633100 16 1 0.000352971 0.000076814 -0.000629999 17 1 0.000104149 0.000010630 -0.000378335 18 1 0.000076863 0.000104232 -0.000042860 19 1 -0.000075885 0.000034392 0.000098165 20 1 -0.000075515 0.000013823 0.000127427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949003 RMS 0.000268273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585195 RMS 0.000157177 Search for a local minimum. Step number 5 out of a maximum of 108 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 3 4 5 DE= -7.93D-05 DEPred=-6.57D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 1.4270D+00 2.5866D-01 Trust test= 1.21D+00 RLast= 8.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00249 0.00776 0.01133 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01774 0.03477 0.03895 Eigenvalues --- 0.04893 0.05349 0.09432 0.10022 0.13002 Eigenvalues --- 0.13251 0.15988 0.15996 0.16000 0.16001 Eigenvalues --- 0.16006 0.16091 0.16809 0.21795 0.21989 Eigenvalues --- 0.22010 0.23189 0.23489 0.25009 0.28118 Eigenvalues --- 0.28766 0.33178 0.34474 0.34798 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34886 0.35557 0.36136 0.38231 0.41073 Eigenvalues --- 0.41701 0.41837 0.43718 0.48132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.51896671D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50739 -0.50739 Iteration 1 RMS(Cart)= 0.00674797 RMS(Int)= 0.00011175 Iteration 2 RMS(Cart)= 0.00007810 RMS(Int)= 0.00009100 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87263 0.00008 -0.00168 0.00208 0.00041 2.87303 R2 2.90367 0.00010 0.00154 -0.00041 0.00112 2.90479 R3 2.07708 -0.00005 0.00037 -0.00047 -0.00010 2.07698 R4 2.07914 -0.00009 0.00053 -0.00077 -0.00024 2.07890 R5 2.65459 -0.00029 -0.00138 0.00097 -0.00041 2.65418 R6 2.64600 -0.00030 -0.00140 0.00117 -0.00022 2.64577 R7 2.63189 -0.00001 -0.00206 0.00228 0.00022 2.63211 R8 2.05701 0.00002 -0.00023 0.00026 0.00003 2.05704 R9 2.64138 -0.00013 -0.00171 0.00168 -0.00003 2.64135 R10 2.05443 -0.00001 -0.00022 0.00021 -0.00001 2.05442 R11 2.63287 -0.00003 -0.00162 0.00184 0.00023 2.63309 R12 2.05366 0.00000 -0.00021 0.00024 0.00003 2.05369 R13 2.64286 -0.00016 -0.00175 0.00169 -0.00006 2.64280 R14 2.05441 -0.00000 -0.00029 0.00028 -0.00001 2.05441 R15 2.05113 0.00011 -0.00050 0.00061 0.00012 2.05125 R16 2.81729 0.00059 -0.00132 0.00348 0.00216 2.81945 R17 2.09209 -0.00019 0.00066 -0.00115 -0.00049 2.09160 R18 2.07752 0.00003 0.00113 -0.00066 0.00047 2.07798 R19 2.04967 0.00053 -0.00098 0.00182 0.00084 2.05051 R20 2.05208 0.00050 -0.00079 0.00155 0.00076 2.05284 A1 2.03534 0.00028 0.00253 -0.00154 0.00098 2.03632 A2 1.89970 -0.00009 -0.00169 0.00118 -0.00051 1.89918 A3 1.89733 -0.00017 -0.00097 -0.00066 -0.00163 1.89570 A4 1.89329 -0.00007 0.00059 -0.00022 0.00037 1.89366 A5 1.89202 -0.00005 -0.00055 -0.00031 -0.00086 1.89116 A6 1.83595 0.00009 -0.00014 0.00191 0.00177 1.83773 A7 2.07474 -0.00031 -0.00044 -0.00065 -0.00109 2.07364 A8 2.15048 0.00023 0.00093 -0.00006 0.00087 2.15135 A9 2.05797 0.00008 -0.00049 0.00071 0.00023 2.05820 A10 2.11742 0.00001 0.00044 -0.00040 0.00005 2.11746 A11 2.07920 -0.00001 -0.00024 0.00017 -0.00006 2.07914 A12 2.08657 -0.00000 -0.00021 0.00023 0.00002 2.08659 A13 2.09613 -0.00004 -0.00006 -0.00004 -0.00009 2.09603 A14 2.09062 0.00002 0.00001 0.00009 0.00010 2.09072 A15 2.09644 0.00002 0.00004 -0.00005 -0.00001 2.09644 A16 2.08230 -0.00006 -0.00014 -0.00001 -0.00015 2.08215 A17 2.09992 0.00003 -0.00022 0.00012 -0.00009 2.09983 A18 2.10096 0.00003 0.00035 -0.00011 0.00024 2.10121 A19 2.10088 0.00003 0.00019 -0.00003 0.00017 2.10105 A20 2.09618 -0.00001 0.00026 -0.00020 0.00006 2.09624 A21 2.08613 -0.00003 -0.00045 0.00023 -0.00023 2.08590 A22 2.11167 -0.00002 0.00004 -0.00023 -0.00019 2.11148 A23 2.09603 0.00004 0.00067 -0.00011 0.00055 2.09658 A24 2.07548 -0.00002 -0.00071 0.00035 -0.00036 2.07512 A25 1.96960 -0.00005 0.00073 -0.00168 -0.00095 1.96865 A26 1.89714 0.00016 -0.00194 0.00122 -0.00072 1.89642 A27 1.92002 -0.00002 0.00001 0.00045 0.00046 1.92048 A28 1.92306 -0.00026 0.00287 -0.00379 -0.00092 1.92215 A29 1.91566 0.00009 0.00080 0.00041 0.00121 1.91686 A30 1.83338 0.00009 -0.00273 0.00378 0.00105 1.83443 A31 2.10560 0.00028 0.00156 0.00217 0.00322 2.10882 A32 2.10089 0.00037 0.00194 0.00258 0.00400 2.10489 A33 2.05423 -0.00057 0.00293 -0.00189 0.00051 2.05475 D1 -3.13981 -0.00002 -0.00449 0.00106 -0.00343 3.13995 D2 -0.00046 -0.00001 -0.00474 0.00226 -0.00248 -0.00294 D3 -0.99189 0.00001 -0.00323 0.00060 -0.00264 -0.99452 D4 2.14745 0.00002 -0.00348 0.00180 -0.00168 2.14577 D5 0.99910 -0.00002 -0.00480 0.00313 -0.00167 0.99743 D6 -2.14474 -0.00000 -0.00505 0.00433 -0.00072 -2.14546 D7 -3.13101 0.00016 -0.00493 0.01888 0.01395 -3.11706 D8 -0.99228 -0.00009 -0.00216 0.01379 0.01163 -0.98065 D9 1.00634 0.00010 -0.00649 0.01921 0.01272 1.01907 D10 1.00095 0.00014 -0.00499 0.01861 0.01362 1.01457 D11 3.13968 -0.00011 -0.00222 0.01352 0.01129 -3.13222 D12 -1.14489 0.00008 -0.00655 0.01894 0.01239 -1.13250 D13 -0.98397 0.00009 -0.00485 0.01664 0.01179 -0.97219 D14 1.15475 -0.00016 -0.00208 0.01155 0.00947 1.16422 D15 -3.12981 0.00003 -0.00641 0.01697 0.01056 -3.11925 D16 3.14137 -0.00001 0.00025 -0.00095 -0.00070 3.14066 D17 -0.00075 -0.00000 0.00001 -0.00010 -0.00009 -0.00083 D18 0.00191 -0.00002 0.00048 -0.00209 -0.00161 0.00030 D19 -3.14021 -0.00001 0.00025 -0.00124 -0.00099 -3.14120 D20 -3.14111 0.00001 -0.00016 0.00042 0.00026 -3.14084 D21 -0.00012 0.00002 -0.00100 0.00184 0.00085 0.00073 D22 -0.00175 0.00002 -0.00041 0.00161 0.00121 -0.00054 D23 3.13924 0.00003 -0.00124 0.00303 0.00179 3.14103 D24 -0.00097 0.00002 -0.00028 0.00141 0.00113 0.00016 D25 3.14108 0.00001 -0.00011 0.00058 0.00047 3.14155 D26 3.14115 0.00001 -0.00005 0.00055 0.00051 -3.14153 D27 0.00001 -0.00000 0.00013 -0.00028 -0.00015 -0.00013 D28 -0.00017 -0.00000 -0.00001 -0.00020 -0.00021 -0.00038 D29 -3.14098 -0.00002 0.00028 -0.00124 -0.00096 3.14125 D30 3.14096 0.00001 -0.00018 0.00063 0.00045 3.14141 D31 0.00016 -0.00000 0.00011 -0.00041 -0.00030 -0.00015 D32 0.00032 -0.00000 0.00008 -0.00026 -0.00018 0.00014 D33 -3.14035 -0.00002 0.00050 -0.00148 -0.00098 -3.14133 D34 3.14113 0.00001 -0.00021 0.00078 0.00057 -3.14149 D35 0.00045 -0.00000 0.00021 -0.00043 -0.00023 0.00023 D36 0.00066 -0.00000 0.00013 -0.00047 -0.00034 0.00032 D37 -3.14033 -0.00002 0.00096 -0.00187 -0.00091 -3.14125 D38 3.14134 0.00001 -0.00028 0.00074 0.00046 -3.14139 D39 0.00035 -0.00000 0.00055 -0.00066 -0.00012 0.00023 D40 -2.76752 0.00015 0.00833 0.00060 0.00896 -2.75857 D41 0.60538 -0.00020 -0.02098 -0.01364 -0.03465 0.57072 D42 1.39151 0.00017 0.00825 0.00293 0.01121 1.40271 D43 -1.51878 -0.00019 -0.02106 -0.01131 -0.03240 -1.55118 D44 -0.61926 0.00016 0.00945 0.00029 0.00977 -0.60949 D45 2.75364 -0.00019 -0.01986 -0.01395 -0.03384 2.71980 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027360 0.001800 NO RMS Displacement 0.006724 0.001200 NO Predicted change in Energy=-1.800881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122768 -0.057742 0.074687 2 6 0 -0.094969 -0.026211 1.594449 3 6 0 1.147867 -0.015895 2.248634 4 6 0 1.234317 0.013884 3.638484 5 6 0 0.070819 0.034016 4.412792 6 6 0 -1.170136 0.024412 3.779210 7 6 0 -1.251418 -0.005227 2.383381 8 1 0 -2.230625 -0.011800 1.915017 9 1 0 -2.083485 0.040070 4.368643 10 1 0 0.134154 0.056948 5.497469 11 1 0 2.209510 0.021231 4.118946 12 1 0 2.059636 -0.031463 1.654203 13 6 0 -1.508729 -0.070158 -0.589986 14 6 0 -1.435287 -0.134899 -2.078757 15 1 0 -2.267034 0.197052 -2.691466 16 1 0 -0.628106 -0.670991 -2.569826 17 1 0 -2.081224 -0.932947 -0.198954 18 1 0 -2.081710 0.816765 -0.283022 19 1 0 0.439855 0.805341 -0.308122 20 1 0 0.433947 -0.942367 -0.268446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520343 0.000000 3 C 2.518394 1.404530 0.000000 4 C 3.814113 2.438583 1.392855 0.000000 5 C 4.343392 2.823858 2.417872 1.397743 0.000000 6 C 3.850613 2.435514 2.778025 2.408590 1.393372 7 C 2.570346 1.400082 2.403089 2.784694 2.422469 8 H 2.798568 2.159629 3.394926 3.869989 3.396708 9 H 4.721445 3.413904 3.865127 3.397297 2.154765 10 H 5.430076 3.910624 3.404093 2.160564 1.086766 11 H 4.669238 3.418473 2.150937 1.087152 2.158822 12 H 2.694151 2.155439 1.088537 2.149553 3.401396 13 C 1.537151 2.602385 3.888214 5.040965 5.247248 14 C 2.523090 3.911612 5.041147 6.311559 6.666116 15 H 3.509188 4.810071 6.009283 7.236109 7.480817 16 H 2.761320 4.247488 5.176947 6.517728 7.052835 17 H 2.162502 2.825540 4.154359 5.158995 5.180204 18 H 2.174897 2.860533 4.187216 5.197968 5.224629 19 H 1.099090 2.144130 2.777177 4.102837 4.797725 20 H 1.100106 2.142305 2.775558 4.101111 4.795746 6 7 8 9 10 6 C 0.000000 7 C 1.398508 0.000000 8 H 2.145033 1.085474 0.000000 9 H 1.087145 2.153056 2.458581 0.000000 10 H 2.157462 3.408990 4.293119 2.488465 0.000000 11 H 3.396680 3.871809 4.957135 4.300292 2.491727 12 H 3.866549 3.390496 4.298226 4.953660 4.299533 13 C 4.383317 2.985187 2.607600 4.993045 6.306531 14 C 5.866129 4.467808 4.074057 6.482264 7.739454 15 H 6.565261 5.179428 4.611359 7.064239 8.534869 16 H 6.409964 5.036469 4.807952 7.125032 8.135857 17 H 4.191946 2.866653 2.310780 4.670087 6.191690 18 H 4.237986 2.911145 2.353736 4.716063 6.237103 19 H 4.461862 3.280490 3.569528 5.368894 5.861607 20 H 4.459963 3.278853 3.568390 5.367052 5.859546 11 12 13 14 15 11 H 0.000000 12 H 2.469857 0.000000 13 C 6.000641 4.215580 0.000000 14 C 7.191693 5.114702 1.491987 0.000000 15 H 8.151814 6.136541 2.250032 1.085084 0.000000 16 H 7.298691 5.047313 2.248613 1.086317 1.858597 17 H 6.161584 4.625320 1.106825 2.141909 2.742999 18 H 6.198772 4.650063 1.099622 2.132649 2.493790 19 H 4.831712 2.678554 2.154745 2.745061 3.657539 20 H 4.830151 2.677535 2.153631 2.724567 3.803235 16 17 18 19 20 16 H 0.000000 17 H 2.793063 0.000000 18 H 3.091254 1.751731 0.000000 19 H 2.904376 3.064213 2.521717 0.000000 20 H 2.549107 2.516148 3.069738 1.748168 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395481 -0.668960 -0.022360 2 6 0 0.073707 -0.278105 -0.009624 3 6 0 1.044287 -1.293305 -0.016643 4 6 0 2.404681 -0.994514 -0.006720 5 6 0 2.829699 0.336928 0.010779 6 6 0 1.879457 1.355986 0.017669 7 6 0 0.514741 1.050590 0.007363 8 1 0 -0.204694 1.863387 0.012721 9 1 0 2.195406 2.396121 0.031011 10 1 0 3.890243 0.574078 0.018886 11 1 0 3.134659 -1.800119 -0.012444 12 1 0 0.723102 -2.333290 -0.030202 13 6 0 -2.415525 0.480923 -0.011717 14 6 0 -3.827925 0.000560 0.008353 15 1 0 -4.637214 0.638883 -0.330765 16 1 0 -4.091362 -0.921119 0.519424 17 1 0 -2.218311 1.121031 0.869435 18 1 0 -2.256020 1.134077 -0.881841 19 1 0 -1.587497 -1.297315 -0.903439 20 1 0 -1.594165 -1.316350 0.844613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7312086 0.8700596 0.7424441 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.1803682419 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.61D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000013 -0.000054 0.000144 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519144615 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111694 -0.000007935 -0.000165221 2 6 -0.000179133 -0.000050754 0.000224800 3 6 -0.000091944 0.000056619 -0.000018258 4 6 -0.000097002 -0.000026018 -0.000013912 5 6 0.000010711 -0.000006372 -0.000101369 6 6 0.000104459 -0.000025970 -0.000092347 7 6 0.000269082 0.000046671 0.000073242 8 1 -0.000061772 0.000026768 -0.000083091 9 1 0.000002421 0.000007135 0.000011874 10 1 -0.000022341 0.000013513 -0.000011592 11 1 -0.000000886 -0.000004485 -0.000011730 12 1 0.000009361 0.000000749 0.000001669 13 6 0.000202821 0.000068576 0.000417432 14 6 -0.000100324 -0.000094809 0.000671082 15 1 0.000020421 -0.000013556 -0.000256285 16 1 -0.000017903 0.000032499 -0.000237955 17 1 -0.000014674 0.000017652 -0.000313331 18 1 0.000075502 -0.000057836 -0.000086247 19 1 -0.000015135 -0.000047339 -0.000011636 20 1 0.000018032 0.000064889 0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671082 RMS 0.000141810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308520 RMS 0.000077504 Search for a local minimum. Step number 6 out of a maximum of 108 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 3 4 5 6 DE= -1.80D-05 DEPred=-1.80D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 1.4270D+00 2.1407D-01 Trust test= 9.99D-01 RLast= 7.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00275 0.00726 0.01147 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01790 0.03494 0.03902 Eigenvalues --- 0.04781 0.05366 0.09466 0.10046 0.12912 Eigenvalues --- 0.13252 0.15733 0.15991 0.16000 0.16000 Eigenvalues --- 0.16003 0.16075 0.16108 0.21856 0.21991 Eigenvalues --- 0.22010 0.23188 0.23454 0.24959 0.28217 Eigenvalues --- 0.29375 0.33232 0.34462 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34834 Eigenvalues --- 0.34983 0.35216 0.36151 0.38238 0.41043 Eigenvalues --- 0.41708 0.41782 0.43836 0.48373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.38490362D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80516 0.50137 -0.30653 Iteration 1 RMS(Cart)= 0.00496950 RMS(Int)= 0.00005825 Iteration 2 RMS(Cart)= 0.00002028 RMS(Int)= 0.00005575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87303 -0.00002 -0.00109 0.00109 -0.00000 2.87303 R2 2.90479 -0.00023 0.00071 -0.00111 -0.00040 2.90440 R3 2.07698 -0.00004 0.00024 -0.00032 -0.00008 2.07690 R4 2.07890 -0.00004 0.00036 -0.00046 -0.00010 2.07880 R5 2.65418 -0.00013 -0.00076 0.00050 -0.00026 2.65392 R6 2.64577 -0.00025 -0.00080 0.00037 -0.00043 2.64534 R7 2.63211 -0.00009 -0.00129 0.00114 -0.00014 2.63197 R8 2.05704 0.00001 -0.00015 0.00016 0.00001 2.05705 R9 2.64135 -0.00011 -0.00103 0.00083 -0.00019 2.64116 R10 2.05442 -0.00001 -0.00013 0.00012 -0.00002 2.05440 R11 2.63309 -0.00011 -0.00102 0.00084 -0.00019 2.63291 R12 2.05369 -0.00001 -0.00014 0.00011 -0.00002 2.05367 R13 2.64280 -0.00013 -0.00105 0.00081 -0.00023 2.64256 R14 2.05441 0.00000 -0.00017 0.00018 0.00000 2.05441 R15 2.05125 0.00009 -0.00032 0.00049 0.00016 2.05141 R16 2.81945 -0.00018 -0.00122 0.00097 -0.00025 2.81920 R17 2.09160 -0.00012 0.00049 -0.00075 -0.00025 2.09134 R18 2.07798 -0.00011 0.00059 -0.00073 -0.00014 2.07784 R19 2.05051 0.00012 -0.00075 0.00103 0.00028 2.05079 R20 2.05284 0.00008 -0.00063 0.00081 0.00018 2.05302 A1 2.03632 -0.00008 0.00133 -0.00137 -0.00004 2.03629 A2 1.89918 0.00002 -0.00092 0.00072 -0.00020 1.89898 A3 1.89570 0.00005 -0.00027 0.00045 0.00018 1.89587 A4 1.89366 0.00002 0.00029 -0.00034 -0.00005 1.89361 A5 1.89116 0.00003 -0.00016 0.00029 0.00013 1.89130 A6 1.83773 -0.00003 -0.00043 0.00042 -0.00001 1.83771 A7 2.07364 -0.00005 -0.00006 -0.00019 -0.00024 2.07340 A8 2.15135 0.00000 0.00039 -0.00025 0.00014 2.15149 A9 2.05820 0.00004 -0.00034 0.00043 0.00010 2.05829 A10 2.11746 -0.00002 0.00026 -0.00030 -0.00004 2.11743 A11 2.07914 0.00002 -0.00013 0.00017 0.00004 2.07918 A12 2.08659 0.00000 -0.00013 0.00013 -0.00000 2.08658 A13 2.09603 -0.00002 -0.00002 -0.00002 -0.00004 2.09599 A14 2.09072 -0.00000 -0.00001 -0.00000 -0.00002 2.09070 A15 2.09644 0.00002 0.00003 0.00003 0.00005 2.09649 A16 2.08215 -0.00001 -0.00005 0.00003 -0.00002 2.08213 A17 2.09983 0.00003 -0.00011 0.00019 0.00008 2.09991 A18 2.10121 -0.00002 0.00017 -0.00022 -0.00006 2.10115 A19 2.10105 0.00000 0.00008 -0.00006 0.00002 2.10107 A20 2.09624 -0.00001 0.00014 -0.00019 -0.00004 2.09620 A21 2.08590 0.00001 -0.00023 0.00025 0.00002 2.08592 A22 2.11148 0.00000 0.00006 -0.00008 -0.00002 2.11146 A23 2.09658 -0.00005 0.00029 -0.00042 -0.00012 2.09646 A24 2.07512 0.00005 -0.00036 0.00050 0.00014 2.07527 A25 1.96865 0.00002 0.00063 -0.00076 -0.00013 1.96852 A26 1.89642 0.00019 -0.00103 0.00206 0.00103 1.89744 A27 1.92048 -0.00001 -0.00008 0.00024 0.00016 1.92063 A28 1.92215 -0.00021 0.00191 -0.00323 -0.00132 1.92083 A29 1.91686 -0.00002 0.00025 -0.00052 -0.00027 1.91659 A30 1.83443 0.00004 -0.00185 0.00244 0.00059 1.83502 A31 2.10882 0.00016 0.00032 0.00095 0.00095 2.10977 A32 2.10489 0.00016 0.00039 0.00096 0.00104 2.10594 A33 2.05475 -0.00031 0.00167 -0.00248 -0.00113 2.05361 D1 3.13995 0.00000 -0.00204 -0.00327 -0.00531 3.13463 D2 -0.00294 -0.00002 -0.00238 -0.00413 -0.00651 -0.00945 D3 -0.99452 -0.00001 -0.00144 -0.00414 -0.00558 -1.00010 D4 2.14577 -0.00004 -0.00177 -0.00500 -0.00677 2.13900 D5 0.99743 -0.00002 -0.00258 -0.00303 -0.00561 0.99182 D6 -2.14546 -0.00004 -0.00291 -0.00389 -0.00680 -2.15226 D7 -3.11706 -0.00001 -0.00570 0.00120 -0.00449 -3.12155 D8 -0.98065 -0.00012 -0.00357 -0.00195 -0.00552 -0.98618 D9 1.01907 0.00002 -0.00640 0.00223 -0.00417 1.01490 D10 1.01457 0.00001 -0.00567 0.00152 -0.00415 1.01042 D11 -3.13222 -0.00010 -0.00354 -0.00164 -0.00518 -3.13740 D12 -1.13250 0.00004 -0.00637 0.00254 -0.00383 -1.13632 D13 -0.97219 0.00002 -0.00523 0.00105 -0.00418 -0.97636 D14 1.16422 -0.00009 -0.00310 -0.00211 -0.00521 1.15901 D15 -3.11925 0.00005 -0.00593 0.00207 -0.00385 -3.12310 D16 3.14066 0.00000 0.00029 -0.00047 -0.00019 3.14048 D17 -0.00083 -0.00001 0.00002 -0.00064 -0.00062 -0.00145 D18 0.00030 0.00002 0.00060 0.00034 0.00094 0.00124 D19 -3.14120 0.00001 0.00034 0.00017 0.00051 -3.14069 D20 -3.14084 0.00000 -0.00015 0.00055 0.00040 -3.14045 D21 0.00073 -0.00000 -0.00077 0.00093 0.00017 0.00089 D22 -0.00054 -0.00002 -0.00048 -0.00030 -0.00078 -0.00132 D23 3.14103 -0.00003 -0.00110 0.00008 -0.00102 3.14002 D24 0.00016 -0.00002 -0.00039 -0.00019 -0.00058 -0.00043 D25 3.14155 -0.00001 -0.00016 -0.00019 -0.00035 3.14121 D26 -3.14153 -0.00000 -0.00013 -0.00002 -0.00015 3.14151 D27 -0.00013 0.00000 0.00011 -0.00002 0.00009 -0.00005 D28 -0.00038 0.00000 0.00004 0.00001 0.00004 -0.00033 D29 3.14125 0.00001 0.00036 0.00004 0.00040 -3.14153 D30 3.14141 -0.00000 -0.00020 0.00001 -0.00019 3.14122 D31 -0.00015 0.00001 0.00012 0.00004 0.00016 0.00002 D32 0.00014 0.00000 0.00008 0.00002 0.00011 0.00025 D33 -3.14133 0.00001 0.00049 -0.00008 0.00041 -3.14092 D34 -3.14149 -0.00001 -0.00024 -0.00001 -0.00025 3.14145 D35 0.00023 0.00000 0.00017 -0.00012 0.00005 0.00028 D36 0.00032 0.00001 0.00015 0.00013 0.00027 0.00060 D37 -3.14125 0.00001 0.00076 -0.00025 0.00050 -3.14074 D38 -3.14139 -0.00000 -0.00026 0.00024 -0.00002 -3.14141 D39 0.00023 0.00000 0.00035 -0.00015 0.00021 0.00043 D40 -2.75857 0.00006 0.00329 -0.00352 -0.00022 -2.75878 D41 0.57072 0.00001 -0.00592 0.00035 -0.00559 0.56513 D42 1.40271 -0.00005 0.00280 -0.00332 -0.00050 1.40221 D43 -1.55118 -0.00009 -0.00641 0.00055 -0.00588 -1.55705 D44 -0.60949 0.00004 0.00381 -0.00412 -0.00030 -0.60979 D45 2.71980 -0.00000 -0.00541 -0.00025 -0.00568 2.71412 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.023429 0.001800 NO RMS Displacement 0.004969 0.001200 NO Predicted change in Energy=-2.807502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123274 -0.057994 0.074988 2 6 0 -0.095407 -0.026396 1.594746 3 6 0 1.147488 -0.018273 2.248557 4 6 0 1.234284 0.011677 3.638306 5 6 0 0.071049 0.034897 4.412737 6 6 0 -1.169926 0.028127 3.779374 7 6 0 -1.251499 -0.001878 2.383694 8 1 0 -2.230802 -0.005726 1.915298 9 1 0 -2.083128 0.046589 4.368958 10 1 0 0.134528 0.058349 5.497381 11 1 0 2.209589 0.016971 4.118549 12 1 0 2.059105 -0.036118 1.653946 13 6 0 -1.509097 -0.075265 -0.589380 14 6 0 -1.435431 -0.133538 -2.078275 15 1 0 -2.268687 0.195983 -2.690509 16 1 0 -0.622903 -0.658593 -2.572654 17 1 0 -2.077218 -0.942969 -0.203256 18 1 0 -2.086816 0.807321 -0.279078 19 1 0 0.436057 0.807251 -0.307645 20 1 0 0.436700 -0.940395 -0.268404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520342 0.000000 3 C 2.518098 1.404394 0.000000 4 C 3.813798 2.438374 1.392779 0.000000 5 C 4.343093 2.823568 2.417690 1.397640 0.000000 6 C 3.850373 2.435193 2.777762 2.408401 1.393274 7 C 2.570246 1.399853 2.402846 2.784484 2.422292 8 H 2.798419 2.159419 3.394711 3.869868 3.396670 9 H 4.721244 3.413593 3.864866 3.397100 2.154653 10 H 5.429765 3.910321 3.403941 2.160509 1.086753 11 H 4.668860 3.418255 2.150853 1.087144 2.158756 12 H 2.693765 2.155347 1.088543 2.149489 3.401226 13 C 1.536941 2.602175 3.887747 5.040539 5.246920 14 C 2.522698 3.911295 5.040460 6.310925 6.665665 15 H 3.509312 4.809990 6.009204 7.235929 7.480402 16 H 2.760499 4.247958 5.175748 6.517241 7.053948 17 H 2.162983 2.828514 4.155139 5.160911 5.184464 18 H 2.174771 2.858673 4.187036 5.196985 5.221700 19 H 1.099049 2.143948 2.778811 4.103734 4.797058 20 H 1.100055 2.142396 2.773198 4.099387 4.795621 6 7 8 9 10 6 C 0.000000 7 C 1.398383 0.000000 8 H 2.145083 1.085562 0.000000 9 H 1.087147 2.152958 2.458656 0.000000 10 H 2.157327 3.408774 4.293041 2.488267 0.000000 11 H 3.396511 3.871589 4.957005 4.300117 2.491741 12 H 3.866292 3.390251 4.297968 4.953405 4.299409 13 C 4.383120 2.985116 2.607510 4.992943 6.306189 14 C 5.865891 4.467699 4.074013 6.482189 7.739002 15 H 6.564665 5.178934 4.610377 7.063485 8.534396 16 H 6.412416 5.039027 4.811786 7.128500 8.137148 17 H 4.198518 2.873983 2.321699 4.678077 6.196105 18 H 4.233068 2.905670 2.344582 4.709880 6.234004 19 H 4.459814 3.278085 3.565746 5.366145 5.860896 20 H 4.461367 3.280923 3.571796 5.369246 5.859444 11 12 13 14 15 11 H 0.000000 12 H 2.469763 0.000000 13 C 6.000144 4.214987 0.000000 14 C 7.190928 5.113780 1.491854 0.000000 15 H 8.151703 6.136607 2.250620 1.085232 0.000000 16 H 7.297369 5.044283 2.249219 1.086414 1.858169 17 H 6.162483 4.623932 1.106691 2.140739 2.742316 18 H 6.198619 4.651520 1.099547 2.132282 2.494355 19 H 4.833337 2.682051 2.154491 2.742752 3.656136 20 H 4.827530 2.673079 2.153509 2.726082 3.804873 16 17 18 19 20 16 H 0.000000 17 H 2.794628 0.000000 18 H 3.090701 1.751958 0.000000 19 H 2.898338 3.064428 2.523035 0.000000 20 H 2.551810 2.514763 3.069651 1.748087 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395436 -0.668508 -0.023498 2 6 0 0.073766 -0.277740 -0.009922 3 6 0 1.043950 -1.293135 -0.016193 4 6 0 2.404344 -0.994718 -0.005708 5 6 0 2.829626 0.336544 0.010911 6 6 0 1.879657 1.355731 0.016415 7 6 0 0.514998 1.050664 0.005733 8 1 0 -0.204427 1.863596 0.009524 9 1 0 2.195860 2.395804 0.028678 10 1 0 3.890189 0.573545 0.019078 11 1 0 3.134092 -1.800526 -0.010532 12 1 0 0.722495 -2.333051 -0.029200 13 6 0 -2.415272 0.481200 -0.006361 14 6 0 -3.827572 0.000699 0.006199 15 1 0 -4.636814 0.641090 -0.329592 16 1 0 -4.092546 -0.927600 0.504542 17 1 0 -2.221866 1.114243 0.880553 18 1 0 -2.253799 1.141116 -0.870908 19 1 0 -1.587962 -1.292196 -0.907724 20 1 0 -1.593586 -1.320436 0.840126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7321803 0.8701775 0.7425151 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2054986729 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.60D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000360 0.000014 0.000030 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519147198 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121420 -0.000027714 -0.000086053 2 6 -0.000078690 -0.000011755 0.000052284 3 6 0.000009695 -0.000025153 -0.000009402 4 6 -0.000009337 0.000010212 0.000003895 5 6 0.000008329 0.000001114 -0.000017353 6 6 0.000010520 0.000004638 -0.000013665 7 6 0.000061716 0.000018654 0.000014726 8 1 -0.000020520 -0.000016618 -0.000046829 9 1 0.000000269 0.000000349 0.000010898 10 1 -0.000014760 -0.000001602 -0.000001503 11 1 0.000004114 -0.000002281 -0.000004429 12 1 0.000006265 -0.000008211 0.000002852 13 6 0.000161348 0.000033599 0.000226699 14 6 -0.000035455 -0.000004000 0.000289681 15 1 0.000033867 -0.000037963 -0.000113778 16 1 -0.000041108 0.000023658 -0.000117067 17 1 -0.000029710 0.000025226 -0.000083730 18 1 0.000037586 -0.000035442 -0.000077281 19 1 -0.000011492 -0.000004353 -0.000034672 20 1 0.000028785 0.000057641 0.000004727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289681 RMS 0.000065750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168825 RMS 0.000036510 Search for a local minimum. Step number 7 out of a maximum of 108 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 3 4 5 6 7 DE= -2.58D-06 DEPred=-2.81D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.4270D+00 6.8556D-02 Trust test= 9.20D-01 RLast= 2.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00370 0.00762 0.01168 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01872 0.03503 0.03925 Eigenvalues --- 0.04801 0.05350 0.08879 0.10071 0.12711 Eigenvalues --- 0.13495 0.14243 0.15992 0.16000 0.16001 Eigenvalues --- 0.16004 0.16030 0.16098 0.21828 0.21997 Eigenvalues --- 0.22016 0.23222 0.23437 0.25102 0.28220 Eigenvalues --- 0.29186 0.33467 0.34356 0.34758 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34854 Eigenvalues --- 0.34878 0.35442 0.36056 0.38212 0.40917 Eigenvalues --- 0.41686 0.41808 0.43145 0.49508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.65814415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91566 -0.57042 -0.54281 0.19758 Iteration 1 RMS(Cart)= 0.00411932 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87303 -0.00001 0.00079 -0.00082 -0.00002 2.87301 R2 2.90440 -0.00017 -0.00057 -0.00026 -0.00083 2.90357 R3 2.07690 0.00000 -0.00025 0.00027 0.00002 2.07692 R4 2.07880 -0.00003 -0.00038 0.00023 -0.00015 2.07866 R5 2.65392 0.00000 0.00016 -0.00028 -0.00012 2.65380 R6 2.64534 -0.00007 0.00007 -0.00045 -0.00038 2.64496 R7 2.63197 -0.00001 0.00075 -0.00090 -0.00015 2.63182 R8 2.05705 0.00000 0.00011 -0.00011 0.00000 2.05705 R9 2.64116 -0.00000 0.00048 -0.00063 -0.00015 2.64100 R10 2.05440 0.00000 0.00007 -0.00008 -0.00001 2.05439 R11 2.63291 -0.00001 0.00054 -0.00072 -0.00018 2.63273 R12 2.05367 -0.00000 0.00007 -0.00010 -0.00003 2.05364 R13 2.64256 -0.00002 0.00045 -0.00065 -0.00020 2.64236 R14 2.05441 0.00001 0.00011 -0.00010 0.00001 2.05442 R15 2.05141 0.00004 0.00039 -0.00024 0.00014 2.05156 R16 2.81920 -0.00006 0.00103 -0.00140 -0.00037 2.81882 R17 2.09134 -0.00003 -0.00066 0.00048 -0.00018 2.09117 R18 2.07784 -0.00007 -0.00041 0.00015 -0.00026 2.07758 R19 2.05079 0.00003 0.00093 -0.00080 0.00013 2.05092 R20 2.05302 0.00001 0.00074 -0.00070 0.00004 2.05306 A1 2.03629 -0.00009 -0.00068 0.00050 -0.00018 2.03611 A2 1.89898 0.00006 0.00030 0.00004 0.00033 1.89931 A3 1.89587 0.00001 -0.00002 0.00005 0.00003 1.89590 A4 1.89361 -0.00001 -0.00015 -0.00016 -0.00031 1.89330 A5 1.89130 0.00006 0.00004 0.00044 0.00048 1.89178 A6 1.83771 -0.00003 0.00066 -0.00104 -0.00038 1.83733 A7 2.07340 0.00002 -0.00043 0.00038 -0.00004 2.07336 A8 2.15149 -0.00004 0.00007 -0.00012 -0.00005 2.15144 A9 2.05829 0.00003 0.00035 -0.00026 0.00010 2.05839 A10 2.11743 -0.00002 -0.00019 0.00012 -0.00007 2.11736 A11 2.07918 0.00002 0.00011 -0.00002 0.00009 2.07926 A12 2.08658 0.00000 0.00008 -0.00011 -0.00002 2.08656 A13 2.09599 -0.00001 -0.00005 0.00001 -0.00004 2.09595 A14 2.09070 -0.00000 0.00002 -0.00005 -0.00003 2.09067 A15 2.09649 0.00001 0.00003 0.00005 0.00008 2.09657 A16 2.08213 0.00001 -0.00002 0.00006 0.00004 2.08217 A17 2.09991 0.00001 0.00013 -0.00001 0.00012 2.10002 A18 2.10115 -0.00002 -0.00011 -0.00005 -0.00016 2.10099 A19 2.10107 -0.00001 0.00000 -0.00002 -0.00002 2.10105 A20 2.09620 -0.00001 -0.00012 0.00005 -0.00007 2.09613 A21 2.08592 0.00001 0.00012 -0.00002 0.00009 2.08601 A22 2.11146 -0.00000 -0.00010 0.00010 -0.00001 2.11145 A23 2.09646 -0.00003 -0.00018 -0.00008 -0.00026 2.09620 A24 2.07527 0.00003 0.00028 -0.00001 0.00027 2.07554 A25 1.96852 0.00002 -0.00073 0.00085 0.00012 1.96865 A26 1.89744 0.00006 0.00144 -0.00034 0.00110 1.89854 A27 1.92063 0.00001 0.00030 0.00002 0.00032 1.92095 A28 1.92083 -0.00007 -0.00264 0.00165 -0.00099 1.91984 A29 1.91659 -0.00004 -0.00014 -0.00062 -0.00076 1.91583 A30 1.83502 0.00001 0.00196 -0.00173 0.00023 1.83525 A31 2.10977 0.00008 0.00137 -0.00038 0.00112 2.11089 A32 2.10594 0.00009 0.00158 -0.00043 0.00128 2.10721 A33 2.05361 -0.00017 -0.00200 0.00013 -0.00175 2.05187 D1 3.13463 0.00001 -0.00430 -0.00255 -0.00686 3.12778 D2 -0.00945 0.00001 -0.00497 -0.00195 -0.00692 -0.01636 D3 -1.00010 -0.00002 -0.00476 -0.00237 -0.00713 -1.00723 D4 2.13900 -0.00002 -0.00543 -0.00177 -0.00719 2.13181 D5 0.99182 -0.00002 -0.00384 -0.00355 -0.00739 0.98443 D6 -2.15226 -0.00001 -0.00451 -0.00294 -0.00745 -2.15971 D7 -3.12155 0.00001 0.00262 0.00037 0.00299 -3.11856 D8 -0.98618 -0.00002 -0.00020 0.00279 0.00259 -0.98359 D9 1.01490 0.00003 0.00310 0.00055 0.00365 1.01855 D10 1.01042 0.00000 0.00284 0.00008 0.00293 1.01334 D11 -3.13740 -0.00003 0.00002 0.00251 0.00253 -3.13487 D12 -1.13632 0.00002 0.00332 0.00027 0.00359 -1.13273 D13 -0.97636 0.00001 0.00213 0.00115 0.00328 -0.97308 D14 1.15901 -0.00002 -0.00069 0.00358 0.00289 1.16189 D15 -3.12310 0.00003 0.00261 0.00134 0.00395 -3.11916 D16 3.14048 -0.00001 -0.00051 -0.00011 -0.00062 3.13986 D17 -0.00145 -0.00001 -0.00060 0.00006 -0.00054 -0.00200 D18 0.00124 -0.00001 0.00012 -0.00068 -0.00056 0.00068 D19 -3.14069 -0.00001 0.00003 -0.00051 -0.00049 -3.14118 D20 -3.14045 0.00001 0.00052 0.00000 0.00052 -3.13992 D21 0.00089 0.00001 0.00083 -0.00003 0.00080 0.00169 D22 -0.00132 0.00001 -0.00014 0.00060 0.00046 -0.00086 D23 3.14002 0.00001 0.00017 0.00057 0.00074 3.14076 D24 -0.00043 0.00000 -0.00004 0.00032 0.00029 -0.00014 D25 3.14121 0.00000 -0.00011 0.00019 0.00008 3.14129 D26 3.14151 0.00000 0.00006 0.00016 0.00022 -3.14146 D27 -0.00005 -0.00000 -0.00002 0.00003 0.00001 -0.00004 D28 -0.00033 0.00000 -0.00003 0.00012 0.00009 -0.00024 D29 -3.14153 -0.00000 -0.00007 -0.00009 -0.00016 3.14149 D30 3.14122 0.00000 0.00005 0.00026 0.00030 3.14152 D31 0.00002 0.00000 0.00000 0.00004 0.00005 0.00006 D32 0.00025 -0.00000 0.00000 -0.00020 -0.00019 0.00006 D33 -3.14092 -0.00000 -0.00016 -0.00013 -0.00029 -3.14121 D34 3.14145 0.00000 0.00005 0.00002 0.00007 3.14152 D35 0.00028 -0.00000 -0.00011 0.00008 -0.00003 0.00025 D36 0.00060 -0.00000 0.00008 -0.00018 -0.00009 0.00051 D37 -3.14074 -0.00001 -0.00023 -0.00014 -0.00037 -3.14111 D38 -3.14141 0.00000 0.00025 -0.00024 0.00001 -3.14141 D39 0.00043 -0.00000 -0.00007 -0.00020 -0.00027 0.00016 D40 -2.75878 0.00001 -0.00035 -0.00256 -0.00291 -2.76169 D41 0.56513 0.00001 -0.00891 0.00190 -0.00701 0.55813 D42 1.40221 -0.00004 0.00020 -0.00388 -0.00369 1.39852 D43 -1.55705 -0.00004 -0.00836 0.00057 -0.00779 -1.56484 D44 -0.60979 0.00002 -0.00058 -0.00239 -0.00298 -0.61277 D45 2.71412 0.00001 -0.00915 0.00207 -0.00707 2.70705 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.017872 0.001800 NO RMS Displacement 0.004120 0.001200 NO Predicted change in Energy=-7.931739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123533 -0.054324 0.075040 2 6 0 -0.095545 -0.024702 1.594823 3 6 0 1.147358 -0.020399 2.248517 4 6 0 1.234235 0.008330 3.638206 5 6 0 0.071103 0.033790 4.412576 6 6 0 -1.169805 0.030358 3.779266 7 6 0 -1.251426 0.001681 2.383667 8 1 0 -2.230676 0.000086 1.914970 9 1 0 -2.082919 0.050320 4.368946 10 1 0 0.134477 0.056150 5.497234 11 1 0 2.209567 0.010724 4.118408 12 1 0 2.058934 -0.040215 1.653904 13 6 0 -1.509103 -0.076819 -0.588680 14 6 0 -1.435909 -0.136807 -2.077332 15 1 0 -2.270899 0.186525 -2.690621 16 1 0 -0.618975 -0.654106 -2.572671 17 1 0 -2.075119 -0.945657 -0.202280 18 1 0 -2.089443 0.804486 -0.280122 19 1 0 0.431580 0.813980 -0.306834 20 1 0 0.440714 -0.933382 -0.269682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520330 0.000000 3 C 2.517999 1.404329 0.000000 4 C 3.813610 2.438200 1.392699 0.000000 5 C 4.342795 2.823282 2.417521 1.397560 0.000000 6 C 3.850084 2.434925 2.777591 2.408276 1.393179 7 C 2.570027 1.399654 2.402690 2.784318 2.422104 8 H 2.797920 2.159142 3.394523 3.869784 3.396669 9 H 4.720993 3.413363 3.864700 3.396948 2.154527 10 H 5.429453 3.910020 3.403814 2.160495 1.086738 11 H 4.668663 3.418080 2.150755 1.087139 2.158725 12 H 2.693729 2.155345 1.088545 2.149405 3.401062 13 C 1.536500 2.601644 3.887114 5.039814 5.246127 14 C 2.522268 3.910737 5.039820 6.310160 6.664765 15 H 3.509710 4.810594 6.010190 7.236835 7.480889 16 H 2.759632 4.247132 5.173526 6.515228 7.052877 17 H 2.163347 2.827800 4.152935 5.158610 5.182903 18 H 2.174511 2.859826 4.189431 5.199423 5.223346 19 H 1.099059 2.144190 2.781789 4.105688 4.797027 20 H 1.099978 2.142348 2.770237 4.097327 4.795370 6 7 8 9 10 6 C 0.000000 7 C 1.398278 0.000000 8 H 2.145218 1.085638 0.000000 9 H 1.087151 2.152924 2.458934 0.000000 10 H 2.157135 3.408518 4.292984 2.487953 0.000000 11 H 3.396404 3.871419 4.956915 4.299973 2.491831 12 H 3.866123 3.390103 4.297737 4.953241 4.299303 13 C 4.382415 2.984528 2.606693 4.992343 6.305346 14 C 5.865023 4.466959 4.072944 6.481369 7.738048 15 H 6.564772 5.178985 4.609538 7.063383 8.534858 16 H 6.412410 5.039378 4.812948 7.129193 8.136062 17 H 4.198203 2.874551 2.324086 4.678477 6.194384 18 H 4.233632 2.905605 2.342101 4.709846 6.235677 19 H 4.458107 3.275841 3.561804 5.363656 5.860869 20 H 4.462796 3.282978 3.574968 5.371524 5.859205 11 12 13 14 15 11 H 0.000000 12 H 2.469628 0.000000 13 C 5.999404 4.214429 0.000000 14 C 7.190164 5.113256 1.491657 0.000000 15 H 8.152813 6.137896 2.251186 1.085300 0.000000 16 H 7.294736 5.041031 2.249845 1.086434 1.857263 17 H 6.159671 4.621217 1.106597 2.139777 2.740804 18 H 6.201501 4.654354 1.099410 2.131456 2.495056 19 H 4.836241 2.687457 2.153883 2.743387 3.657804 20 H 4.824470 2.667690 2.153426 2.724673 3.803680 16 17 18 19 20 16 H 0.000000 17 H 2.797161 0.000000 18 H 3.089586 1.751932 0.000000 19 H 2.897060 3.064440 2.521183 0.000000 20 H 2.550429 2.516766 3.069526 1.747780 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395403 -0.668310 -0.028020 2 6 0 0.073782 -0.277619 -0.011957 3 6 0 1.043826 -1.293070 -0.015564 4 6 0 2.404134 -0.994702 -0.003461 5 6 0 2.829355 0.336503 0.012491 6 6 0 1.879473 1.355650 0.015816 7 6 0 0.514930 1.050608 0.003400 8 1 0 -0.204765 1.863407 0.005855 9 1 0 2.195763 2.395705 0.027811 10 1 0 3.889860 0.573643 0.022069 11 1 0 3.133830 -1.800559 -0.006304 12 1 0 0.722376 -2.332998 -0.027832 13 6 0 -2.414752 0.481125 -0.004338 14 6 0 -3.826960 0.000999 0.009333 15 1 0 -4.637876 0.642965 -0.319559 16 1 0 -4.091411 -0.932219 0.498729 17 1 0 -2.220605 1.111168 0.884432 18 1 0 -2.255717 1.144075 -0.866838 19 1 0 -1.588209 -1.286641 -0.915952 20 1 0 -1.593564 -1.325657 0.831385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7326941 0.8703874 0.7426605 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2382867604 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.60D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000261 -0.000012 -0.000004 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -349.519148192 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031671 -0.000009194 -0.000006881 2 6 0.000051882 -0.000046010 -0.000075841 3 6 0.000058836 -0.000001463 -0.000032845 4 6 0.000062476 0.000005230 0.000028287 5 6 0.000007454 -0.000001409 0.000066486 6 6 -0.000070546 0.000004467 0.000045583 7 6 -0.000110737 0.000022349 -0.000042008 8 1 0.000011260 0.000002253 0.000006930 9 1 -0.000002363 -0.000000273 0.000003579 10 1 0.000001411 0.000001285 0.000009915 11 1 0.000005079 -0.000002729 0.000004715 12 1 0.000001754 -0.000004667 -0.000002356 13 6 0.000017283 -0.000049580 -0.000003555 14 6 0.000047263 0.000053914 -0.000117114 15 1 -0.000021318 -0.000015591 0.000028994 16 1 0.000002124 -0.000015936 0.000007576 17 1 -0.000015296 0.000004095 0.000052009 18 1 -0.000025545 0.000022871 0.000025678 19 1 0.000000810 0.000025454 -0.000006882 20 1 0.000009844 0.000004932 0.000007732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117114 RMS 0.000035726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106787 RMS 0.000025149 Search for a local minimum. Step number 8 out of a maximum of 108 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 3 4 5 6 7 8 DE= -9.94D-07 DEPred=-7.93D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.46D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00237 0.00374 0.00737 0.01172 Eigenvalues --- 0.01761 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01874 0.03504 0.03911 Eigenvalues --- 0.04932 0.05470 0.09452 0.10092 0.13042 Eigenvalues --- 0.13496 0.14908 0.15990 0.16000 0.16000 Eigenvalues --- 0.16011 0.16085 0.16266 0.21829 0.21993 Eigenvalues --- 0.22012 0.23260 0.23556 0.25743 0.28033 Eigenvalues --- 0.29711 0.33352 0.34641 0.34771 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34822 0.34853 Eigenvalues --- 0.35445 0.35732 0.36057 0.38298 0.40926 Eigenvalues --- 0.41750 0.41961 0.43381 0.54948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.96064218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58164 -0.28121 -0.33538 0.00220 0.03276 Iteration 1 RMS(Cart)= 0.00349172 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87301 0.00001 0.00008 -0.00003 0.00005 2.87305 R2 2.90357 -0.00000 -0.00074 0.00054 -0.00020 2.90336 R3 2.07692 0.00002 -0.00003 0.00008 0.00005 2.07697 R4 2.07866 -0.00000 -0.00014 0.00009 -0.00005 2.07860 R5 2.65380 0.00007 -0.00004 0.00012 0.00008 2.65388 R6 2.64496 0.00011 -0.00025 0.00033 0.00008 2.64505 R7 2.63182 0.00008 -0.00001 0.00010 0.00010 2.63191 R8 2.05705 0.00000 0.00002 -0.00002 0.00000 2.05706 R9 2.64100 0.00008 -0.00004 0.00012 0.00009 2.64109 R10 2.05439 0.00001 0.00000 0.00001 0.00001 2.05440 R11 2.63273 0.00008 -0.00006 0.00017 0.00010 2.63283 R12 2.05364 0.00001 -0.00001 0.00003 0.00001 2.05365 R13 2.64236 0.00008 -0.00007 0.00015 0.00008 2.64244 R14 2.05442 0.00000 0.00003 -0.00002 0.00001 2.05443 R15 2.05156 -0.00001 0.00016 -0.00015 0.00001 2.05157 R16 2.81882 0.00008 -0.00028 0.00052 0.00023 2.81906 R17 2.09117 0.00002 -0.00020 0.00018 -0.00002 2.09114 R18 2.07758 0.00004 -0.00028 0.00030 0.00002 2.07760 R19 2.05092 -0.00000 0.00019 -0.00012 0.00008 2.05100 R20 2.05306 0.00001 0.00010 -0.00002 0.00008 2.05314 A1 2.03611 -0.00001 -0.00031 0.00024 -0.00007 2.03603 A2 1.89931 0.00001 0.00026 -0.00021 0.00005 1.89937 A3 1.89590 -0.00000 0.00019 -0.00026 -0.00007 1.89582 A4 1.89330 0.00000 -0.00025 0.00019 -0.00005 1.89325 A5 1.89178 0.00001 0.00039 -0.00021 0.00018 1.89196 A6 1.83733 -0.00000 -0.00028 0.00025 -0.00003 1.83731 A7 2.07336 0.00003 -0.00003 0.00008 0.00005 2.07340 A8 2.15144 -0.00003 -0.00008 -0.00002 -0.00010 2.15134 A9 2.05839 0.00000 0.00011 -0.00005 0.00005 2.05844 A10 2.11736 -0.00000 -0.00008 0.00005 -0.00004 2.11732 A11 2.07926 0.00000 0.00008 -0.00005 0.00003 2.07929 A12 2.08656 0.00000 -0.00000 0.00001 0.00001 2.08657 A13 2.09595 0.00000 -0.00003 0.00002 -0.00001 2.09595 A14 2.09067 -0.00000 -0.00003 0.00003 -0.00000 2.09067 A15 2.09657 -0.00000 0.00006 -0.00005 0.00001 2.09657 A16 2.08217 0.00001 0.00003 -0.00000 0.00003 2.08220 A17 2.10002 -0.00000 0.00011 -0.00009 0.00002 2.10004 A18 2.10099 -0.00000 -0.00014 0.00009 -0.00005 2.10094 A19 2.10105 -0.00001 -0.00002 0.00000 -0.00002 2.10103 A20 2.09613 0.00000 -0.00007 0.00005 -0.00002 2.09611 A21 2.08601 0.00000 0.00010 -0.00005 0.00004 2.08605 A22 2.11145 -0.00000 -0.00001 -0.00002 -0.00002 2.11143 A23 2.09620 0.00000 -0.00025 0.00021 -0.00005 2.09615 A24 2.07554 0.00000 0.00026 -0.00019 0.00007 2.07560 A25 1.96865 0.00001 0.00002 0.00006 0.00008 1.96873 A26 1.89854 -0.00002 0.00110 -0.00089 0.00021 1.89875 A27 1.92095 -0.00000 0.00021 -0.00019 0.00003 1.92097 A28 1.91984 0.00003 -0.00113 0.00102 -0.00010 1.91973 A29 1.91583 -0.00000 -0.00062 0.00046 -0.00015 1.91568 A30 1.83525 -0.00001 0.00045 -0.00052 -0.00007 1.83519 A31 2.11089 -0.00004 0.00072 -0.00065 0.00013 2.11102 A32 2.10721 0.00000 0.00079 -0.00045 0.00040 2.10761 A33 2.05187 0.00003 -0.00156 0.00104 -0.00047 2.05139 D1 3.12778 -0.00001 -0.00517 -0.00059 -0.00576 3.12201 D2 -0.01636 -0.00001 -0.00558 -0.00085 -0.00644 -0.02280 D3 -1.00723 -0.00001 -0.00552 -0.00032 -0.00585 -1.01308 D4 2.13181 -0.00002 -0.00593 -0.00059 -0.00652 2.12529 D5 0.98443 -0.00001 -0.00561 -0.00028 -0.00589 0.97854 D6 -2.15971 -0.00001 -0.00602 -0.00054 -0.00656 -2.16628 D7 -3.11856 -0.00001 0.00022 0.00033 0.00055 -3.11801 D8 -0.98359 0.00002 -0.00042 0.00104 0.00062 -0.98297 D9 1.01855 -0.00001 0.00085 -0.00017 0.00067 1.01922 D10 1.01334 -0.00001 0.00030 0.00027 0.00058 1.01392 D11 -3.13487 0.00002 -0.00034 0.00098 0.00065 -3.13422 D12 -1.13273 -0.00001 0.00093 -0.00023 0.00070 -1.13203 D13 -0.97308 -0.00001 0.00056 -0.00001 0.00055 -0.97254 D14 1.16189 0.00002 -0.00008 0.00070 0.00061 1.16251 D15 -3.11916 -0.00001 0.00118 -0.00052 0.00067 -3.11849 D16 3.13986 -0.00001 -0.00041 -0.00011 -0.00051 3.13934 D17 -0.00200 -0.00001 -0.00050 -0.00011 -0.00061 -0.00261 D18 0.00068 0.00000 -0.00002 0.00014 0.00012 0.00080 D19 -3.14118 0.00000 -0.00011 0.00014 0.00003 -3.14115 D20 -3.13992 0.00001 0.00042 0.00010 0.00052 -3.13940 D21 0.00169 0.00000 0.00055 -0.00002 0.00053 0.00222 D22 -0.00086 -0.00000 0.00002 -0.00016 -0.00015 -0.00101 D23 3.14076 -0.00000 0.00014 -0.00028 -0.00014 3.14062 D24 -0.00014 -0.00000 -0.00003 0.00000 -0.00003 -0.00017 D25 3.14129 -0.00000 -0.00007 -0.00005 -0.00011 3.14117 D26 -3.14146 0.00000 0.00007 0.00000 0.00007 -3.14140 D27 -0.00004 -0.00000 0.00003 -0.00004 -0.00002 -0.00006 D28 -0.00024 -0.00000 0.00008 -0.00012 -0.00005 -0.00028 D29 3.14149 0.00000 0.00004 -0.00005 -0.00000 3.14148 D30 3.14152 0.00000 0.00012 -0.00008 0.00004 3.14156 D31 0.00006 0.00000 0.00008 0.00000 0.00008 0.00015 D32 0.00006 0.00000 -0.00008 0.00010 0.00002 0.00008 D33 -3.14121 0.00000 -0.00004 0.00008 0.00003 -3.14118 D34 3.14152 -0.00000 -0.00004 0.00002 -0.00002 3.14150 D35 0.00025 -0.00000 -0.00001 0.00000 -0.00001 0.00024 D36 0.00051 0.00000 0.00003 0.00005 0.00008 0.00058 D37 -3.14111 0.00000 -0.00009 0.00016 0.00007 -3.14104 D38 -3.14141 0.00000 -0.00000 0.00007 0.00006 -3.14134 D39 0.00016 0.00000 -0.00013 0.00018 0.00006 0.00022 D40 -2.76169 -0.00002 -0.00261 0.00026 -0.00235 -2.76404 D41 0.55813 0.00001 -0.00319 0.00056 -0.00263 0.55550 D42 1.39852 -0.00001 -0.00322 0.00063 -0.00259 1.39593 D43 -1.56484 0.00001 -0.00380 0.00092 -0.00288 -1.56772 D44 -0.61277 -0.00002 -0.00277 0.00041 -0.00237 -0.61514 D45 2.70705 0.00001 -0.00335 0.00070 -0.00265 2.70440 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011156 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-2.927858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123591 -0.051807 0.074963 2 6 0 -0.095521 -0.023669 1.594798 3 6 0 1.147405 -0.022274 2.248549 4 6 0 1.234256 0.005599 3.638307 5 6 0 0.071085 0.033138 4.412632 6 6 0 -1.169848 0.032689 3.779243 7 6 0 -1.251445 0.004890 2.383582 8 1 0 -2.230638 0.005694 1.914753 9 1 0 -2.082932 0.054325 4.368918 10 1 0 0.134410 0.054835 5.497315 11 1 0 2.209563 0.005621 4.118576 12 1 0 2.058974 -0.043789 1.653979 13 6 0 -1.509099 -0.079029 -0.588457 14 6 0 -1.436090 -0.137931 -2.077285 15 1 0 -2.273197 0.180622 -2.690261 16 1 0 -0.616240 -0.649781 -2.573554 17 1 0 -2.072041 -0.950047 -0.202512 18 1 0 -2.092599 0.800029 -0.279411 19 1 0 0.427997 0.819114 -0.306132 20 1 0 0.444162 -0.928211 -0.270670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520354 0.000000 3 C 2.518090 1.404370 0.000000 4 C 3.813720 2.438256 1.392749 0.000000 5 C 4.342866 2.823327 2.417601 1.397607 0.000000 6 C 3.850128 2.434986 2.777717 2.408385 1.393233 7 C 2.570017 1.399698 2.402801 2.784430 2.422175 8 H 2.797818 2.159157 3.394610 3.869901 3.396776 9 H 4.721052 3.413448 3.864831 3.397044 2.154565 10 H 5.429533 3.910072 3.403908 2.160554 1.086746 11 H 4.668802 3.418147 2.150805 1.087144 2.158776 12 H 2.693871 2.155402 1.088547 2.149455 3.401145 13 C 1.536393 2.601514 3.887009 5.039712 5.245995 14 C 2.522349 3.910802 5.039906 6.310257 6.664823 15 H 3.510170 4.811002 6.011117 7.237654 7.481210 16 H 2.759514 4.247155 5.172705 6.514682 7.053055 17 H 2.163397 2.827567 4.151300 5.157204 5.182587 18 H 2.174442 2.859975 4.190989 5.200731 5.223497 19 H 1.099084 2.144269 2.784219 4.107367 4.797070 20 H 1.099950 2.142294 2.767984 4.095895 4.795488 6 7 8 9 10 6 C 0.000000 7 C 1.398321 0.000000 8 H 2.145303 1.085643 0.000000 9 H 1.087155 2.152993 2.459087 0.000000 10 H 2.157162 3.408581 4.293089 2.487948 0.000000 11 H 3.396513 3.871536 4.957038 4.300065 2.491908 12 H 3.866251 3.390216 4.297817 4.953374 4.299408 13 C 4.382280 2.984366 2.606503 4.992258 6.305209 14 C 5.865059 4.466970 4.072874 6.481427 7.738099 15 H 6.564583 5.178681 4.608532 7.062872 8.535150 16 H 6.413289 5.040364 4.814647 7.130559 8.136269 17 H 4.199297 2.876311 2.328392 4.680477 6.194049 18 H 4.232370 2.903673 2.337601 4.707774 6.235819 19 H 4.456666 3.273843 3.558416 5.361508 5.860914 20 H 4.464320 3.284937 3.578102 5.373766 5.859349 11 12 13 14 15 11 H 0.000000 12 H 2.469688 0.000000 13 C 5.999315 4.214369 0.000000 14 C 7.190277 5.113381 1.491780 0.000000 15 H 8.153896 6.139258 2.251409 1.085340 0.000000 16 H 7.293786 5.039447 2.250236 1.086475 1.857066 17 H 6.157698 4.618782 1.106584 2.139799 2.740031 18 H 6.203384 4.656778 1.099420 2.131460 2.495692 19 H 4.838780 2.691974 2.153767 2.743672 3.658987 20 H 4.822258 2.663474 2.153445 2.724655 3.803678 16 17 18 19 20 16 H 0.000000 17 H 2.798456 0.000000 18 H 3.089446 1.751886 0.000000 19 H 2.896426 3.064451 2.520809 0.000000 20 H 2.550539 2.517220 3.069535 1.747759 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395436 -0.668220 -0.031296 2 6 0 0.073779 -0.277631 -0.013269 3 6 0 1.043822 -1.293146 -0.015112 4 6 0 2.404165 -0.994753 -0.001778 5 6 0 2.829369 0.336513 0.013629 6 6 0 1.879468 1.355721 0.015119 7 6 0 0.514897 1.050659 0.001444 8 1 0 -0.204857 1.863414 0.002410 9 1 0 2.195791 2.395775 0.026638 10 1 0 3.889865 0.573691 0.024167 11 1 0 3.133868 -1.800614 -0.003156 12 1 0 0.722381 -2.333084 -0.026878 13 6 0 -2.414611 0.481086 -0.001586 14 6 0 -3.827007 0.001084 0.010415 15 1 0 -4.638323 0.645423 -0.312938 16 1 0 -4.091415 -0.935623 0.493215 17 1 0 -2.220138 1.106978 0.890024 18 1 0 -2.256020 1.148141 -0.861011 19 1 0 -1.588372 -1.281869 -0.922473 20 1 0 -1.593455 -1.330109 0.824613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7322984 0.8703922 0.7426398 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2312778520 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.60D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000003 -0.000000 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -349.519148603 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000211 -0.000006378 0.000023516 2 6 0.000055900 -0.000020730 -0.000057690 3 6 0.000019727 -0.000019059 -0.000002248 4 6 0.000024223 0.000007614 0.000009246 5 6 -0.000000495 0.000002396 0.000028715 6 6 -0.000029342 0.000006725 0.000024102 7 6 -0.000070914 0.000014903 -0.000019726 8 1 0.000013223 -0.000005769 0.000016424 9 1 -0.000000323 -0.000001436 -0.000000941 10 1 0.000004699 -0.000001942 0.000003935 11 1 0.000000415 -0.000001605 0.000003577 12 1 -0.000001904 -0.000006777 -0.000001787 13 6 -0.000012821 -0.000061485 -0.000112229 14 6 0.000053474 0.000058101 -0.000134370 15 1 -0.000022599 -0.000009180 0.000070900 16 1 -0.000001442 -0.000011614 0.000058792 17 1 -0.000009956 0.000001981 0.000078234 18 1 -0.000027060 0.000024975 0.000012590 19 1 -0.000000627 0.000028109 -0.000004190 20 1 0.000005614 0.000001169 0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134370 RMS 0.000035625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083017 RMS 0.000019421 Search for a local minimum. Step number 9 out of a maximum of 108 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 3 4 5 6 7 8 9 DE= -4.11D-07 DEPred=-2.93D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.66D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00234 0.00409 0.00702 0.01206 Eigenvalues --- 0.01759 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01934 0.03550 0.03885 Eigenvalues --- 0.04904 0.05456 0.09736 0.10111 0.13263 Eigenvalues --- 0.13456 0.15947 0.15984 0.15999 0.16000 Eigenvalues --- 0.16012 0.16089 0.19362 0.21914 0.22009 Eigenvalues --- 0.22062 0.23291 0.24219 0.25763 0.29684 Eigenvalues --- 0.31021 0.33322 0.34680 0.34759 0.34813 Eigenvalues --- 0.34813 0.34813 0.34821 0.34830 0.34847 Eigenvalues --- 0.35638 0.36102 0.37021 0.38315 0.41036 Eigenvalues --- 0.41738 0.41926 0.44578 0.54266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.98150349D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.81541 -0.38547 0.20088 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01743145 RMS(Int)= 0.00013943 Iteration 2 RMS(Cart)= 0.00020956 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87305 0.00000 0.00009 0.00000 0.00009 2.87315 R2 2.90336 0.00003 -0.00048 -0.00033 -0.00081 2.90255 R3 2.07697 0.00002 0.00011 0.00015 0.00027 2.07723 R4 2.07860 0.00000 -0.00011 -0.00011 -0.00022 2.07838 R5 2.65388 0.00003 0.00019 -0.00006 0.00012 2.65400 R6 2.64505 0.00007 0.00018 -0.00001 0.00018 2.64522 R7 2.63191 0.00003 0.00019 0.00002 0.00021 2.63213 R8 2.05706 -0.00000 0.00001 0.00001 0.00001 2.05707 R9 2.64109 0.00003 0.00019 -0.00003 0.00016 2.64125 R10 2.05440 0.00000 0.00002 -0.00000 0.00002 2.05442 R11 2.63283 0.00003 0.00021 -0.00002 0.00019 2.63302 R12 2.05365 0.00000 0.00003 0.00000 0.00003 2.05368 R13 2.64244 0.00004 0.00017 -0.00002 0.00016 2.64260 R14 2.05443 -0.00000 0.00002 0.00000 0.00002 2.05445 R15 2.05157 -0.00002 0.00001 0.00002 0.00003 2.05160 R16 2.81906 0.00000 0.00045 -0.00029 0.00016 2.81921 R17 2.09114 0.00003 -0.00003 0.00003 -0.00000 2.09114 R18 2.07760 0.00004 0.00002 0.00009 0.00011 2.07772 R19 2.05100 -0.00003 0.00012 0.00010 0.00022 2.05121 R20 2.05314 -0.00002 0.00013 0.00003 0.00015 2.05329 A1 2.03603 0.00000 -0.00017 -0.00002 -0.00019 2.03584 A2 1.89937 0.00000 0.00021 0.00022 0.00043 1.89979 A3 1.89582 -0.00001 -0.00018 -0.00022 -0.00039 1.89543 A4 1.89325 -0.00000 -0.00016 -0.00005 -0.00021 1.89304 A5 1.89196 -0.00000 0.00042 0.00016 0.00058 1.89254 A6 1.83731 0.00000 -0.00012 -0.00010 -0.00022 1.83708 A7 2.07340 0.00002 0.00013 0.00007 0.00020 2.07360 A8 2.15134 -0.00001 -0.00024 -0.00007 -0.00031 2.15103 A9 2.05844 -0.00001 0.00011 -0.00000 0.00010 2.05854 A10 2.11732 0.00000 -0.00008 -0.00001 -0.00008 2.11724 A11 2.07929 -0.00000 0.00007 -0.00001 0.00005 2.07935 A12 2.08657 0.00000 0.00001 0.00002 0.00003 2.08660 A13 2.09595 0.00001 -0.00001 0.00001 -0.00000 2.09594 A14 2.09067 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A15 2.09657 -0.00001 0.00002 -0.00001 0.00000 2.09658 A16 2.08220 0.00000 0.00007 -0.00001 0.00006 2.08226 A17 2.10004 -0.00001 0.00004 0.00003 0.00007 2.10011 A18 2.10094 0.00000 -0.00011 -0.00002 -0.00013 2.10082 A19 2.10103 -0.00000 -0.00005 -0.00000 -0.00005 2.10098 A20 2.09611 0.00000 -0.00005 -0.00004 -0.00009 2.09602 A21 2.08605 -0.00000 0.00010 0.00004 0.00014 2.08619 A22 2.11143 -0.00000 -0.00004 0.00001 -0.00003 2.11141 A23 2.09615 0.00001 -0.00012 -0.00005 -0.00016 2.09599 A24 2.07560 -0.00001 0.00016 0.00003 0.00019 2.07579 A25 1.96873 -0.00000 0.00021 0.00011 0.00033 1.96906 A26 1.89875 -0.00004 0.00041 0.00029 0.00071 1.89946 A27 1.92097 0.00001 0.00008 0.00020 0.00028 1.92126 A28 1.91973 0.00005 -0.00013 0.00012 -0.00000 1.91973 A29 1.91568 -0.00001 -0.00039 -0.00056 -0.00095 1.91473 A30 1.83519 -0.00001 -0.00020 -0.00019 -0.00040 1.83479 A31 2.11102 -0.00006 0.00027 -0.00018 0.00009 2.11111 A32 2.10761 -0.00003 0.00082 0.00043 0.00126 2.10886 A33 2.05139 0.00008 -0.00104 -0.00031 -0.00135 2.05004 D1 3.12201 -0.00001 -0.01172 -0.01833 -0.03005 3.09196 D2 -0.02280 -0.00001 -0.01284 -0.01933 -0.03218 -0.05498 D3 -1.01308 -0.00001 -0.01189 -0.01823 -0.03012 -1.04320 D4 2.12529 -0.00001 -0.01301 -0.01924 -0.03224 2.09305 D5 0.97854 -0.00001 -0.01202 -0.01835 -0.03037 0.94817 D6 -2.16628 -0.00001 -0.01314 -0.01936 -0.03249 -2.19877 D7 -3.11801 -0.00000 0.00255 0.00352 0.00607 -3.11194 D8 -0.98297 0.00003 0.00283 0.00396 0.00679 -0.97618 D9 1.01922 -0.00000 0.00286 0.00401 0.00686 1.02608 D10 1.01392 -0.00001 0.00253 0.00328 0.00581 1.01973 D11 -3.13422 0.00003 0.00280 0.00373 0.00653 -3.12769 D12 -1.13203 -0.00001 0.00283 0.00377 0.00660 -1.12543 D13 -0.97254 -0.00001 0.00254 0.00335 0.00588 -0.96665 D14 1.16251 0.00002 0.00281 0.00379 0.00660 1.16911 D15 -3.11849 -0.00001 0.00284 0.00383 0.00667 -3.11182 D16 3.13934 -0.00001 -0.00111 -0.00127 -0.00238 3.13697 D17 -0.00261 -0.00000 -0.00120 -0.00141 -0.00261 -0.00522 D18 0.00080 -0.00000 -0.00005 -0.00032 -0.00037 0.00044 D19 -3.14115 -0.00000 -0.00014 -0.00046 -0.00060 3.14144 D20 -3.13940 0.00000 0.00106 0.00120 0.00225 -3.13715 D21 0.00222 0.00001 0.00117 0.00134 0.00251 0.00473 D22 -0.00101 0.00000 -0.00005 0.00020 0.00015 -0.00086 D23 3.14062 0.00000 0.00006 0.00034 0.00041 3.14102 D24 -0.00017 0.00000 0.00011 0.00019 0.00030 0.00013 D25 3.14117 0.00000 -0.00014 -0.00009 -0.00024 3.14094 D26 -3.14140 0.00000 0.00021 0.00033 0.00053 -3.14086 D27 -0.00006 -0.00000 -0.00005 0.00005 -0.00000 -0.00006 D28 -0.00028 0.00000 -0.00008 0.00008 -0.00001 -0.00029 D29 3.14148 -0.00000 -0.00012 -0.00018 -0.00030 3.14119 D30 3.14156 0.00000 0.00018 0.00036 0.00053 -3.14109 D31 0.00015 -0.00000 0.00014 0.00010 0.00024 0.00039 D32 0.00008 -0.00000 -0.00001 -0.00020 -0.00021 -0.00013 D33 -3.14118 -0.00000 -0.00007 -0.00029 -0.00035 -3.14153 D34 3.14150 0.00000 0.00002 0.00006 0.00008 3.14158 D35 0.00024 -0.00000 -0.00003 -0.00003 -0.00006 0.00018 D36 0.00058 -0.00000 0.00008 0.00006 0.00014 0.00072 D37 -3.14104 -0.00000 -0.00003 -0.00008 -0.00012 -3.14116 D38 -3.14134 0.00000 0.00013 0.00015 0.00028 -3.14106 D39 0.00022 -0.00000 0.00002 0.00001 0.00003 0.00025 D40 -2.76404 -0.00002 -0.00519 -0.00614 -0.01132 -2.77536 D41 0.55550 0.00000 -0.00543 -0.00572 -0.01115 0.54435 D42 1.39593 -0.00001 -0.00577 -0.00668 -0.01245 1.38348 D43 -1.56772 0.00002 -0.00601 -0.00626 -0.01228 -1.58000 D44 -0.61514 -0.00002 -0.00523 -0.00620 -0.01143 -0.62657 D45 2.70440 0.00001 -0.00547 -0.00578 -0.01125 2.69315 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.060896 0.001800 NO RMS Displacement 0.017433 0.001200 NO Predicted change in Energy=-9.852790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124134 -0.037040 0.074601 2 6 0 -0.095661 -0.017077 1.594607 3 6 0 1.147199 -0.031277 2.248469 4 6 0 1.234107 -0.008641 3.638433 5 6 0 0.071088 0.028849 4.412721 6 6 0 -1.169797 0.043557 3.779183 7 6 0 -1.251449 0.021220 2.383342 8 1 0 -2.230428 0.033765 1.914196 9 1 0 -2.082632 0.072727 4.368938 10 1 0 0.134368 0.046227 5.497501 11 1 0 2.209277 -0.020976 4.118847 12 1 0 2.058570 -0.061132 1.653944 13 6 0 -1.508972 -0.088451 -0.587788 14 6 0 -1.436344 -0.145669 -2.076783 15 1 0 -2.283187 0.148397 -2.688826 16 1 0 -0.603303 -0.633647 -2.575305 17 1 0 -2.057150 -0.968741 -0.201635 18 1 0 -2.107640 0.780490 -0.278927 19 1 0 0.409409 0.847048 -0.302250 20 1 0 0.461294 -0.899611 -0.275934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520403 0.000000 3 C 2.518338 1.404435 0.000000 4 C 3.813990 2.438356 1.392862 0.000000 5 C 4.343011 2.823417 2.417771 1.397692 0.000000 6 C 3.850173 2.435122 2.777977 2.408587 1.393335 7 C 2.569926 1.399792 2.403011 2.784625 2.422301 8 H 2.797427 2.159155 3.394750 3.870116 3.397003 9 H 4.721132 3.413654 3.865101 3.397207 2.154612 10 H 5.429697 3.910180 3.404122 2.160688 1.086763 11 H 4.669153 3.418266 2.150913 1.087155 2.158864 12 H 2.694271 2.155498 1.088553 2.149579 3.401328 13 C 1.535962 2.601036 3.886241 5.039027 5.245516 14 C 2.522330 3.910635 5.039403 6.309816 6.664569 15 H 3.511756 4.812531 6.014709 7.240872 7.482572 16 H 2.758177 4.245706 5.166808 6.509780 7.051681 17 H 2.163544 2.824815 4.141219 5.147842 5.178500 18 H 2.174312 2.862569 4.200080 5.209195 5.227178 19 H 1.099225 2.144732 2.796776 4.115983 4.797381 20 H 1.099832 2.141958 2.756280 4.088194 4.795601 6 7 8 9 10 6 C 0.000000 7 C 1.398405 0.000000 8 H 2.145510 1.085659 0.000000 9 H 1.087166 2.153162 2.459496 0.000000 10 H 2.157190 3.408680 4.293308 2.487859 0.000000 11 H 3.396715 3.871741 4.957263 4.300210 2.492078 12 H 3.866517 3.390432 4.297934 4.953651 4.299653 13 C 4.382111 2.984285 2.606790 4.992413 6.304716 14 C 5.865082 4.467075 4.073165 6.481720 7.737812 15 H 6.563976 5.177601 4.604752 7.061018 8.536449 16 H 6.415531 5.043523 4.821679 7.135116 8.134899 17 H 4.202267 2.882929 2.347718 4.687796 6.189754 18 H 4.229761 2.897798 2.320014 4.701510 6.239621 19 H 4.449448 3.263870 3.541581 5.350685 5.861235 20 H 4.471465 3.294415 3.593498 5.384406 5.859526 11 12 13 14 15 11 H 0.000000 12 H 2.469832 0.000000 13 C 5.998528 4.213485 0.000000 14 C 7.189710 5.112718 1.491863 0.000000 15 H 8.158145 6.144461 2.251637 1.085456 0.000000 16 H 7.286812 5.029899 2.251155 1.086555 1.856472 17 H 6.145503 4.605005 1.106582 2.139866 2.735912 18 H 6.214381 4.669221 1.099480 2.130890 2.497593 19 H 4.851710 2.714998 2.153341 2.746135 3.665233 20 H 4.810565 2.641735 2.153412 2.722594 3.801651 16 17 18 19 20 16 H 0.000000 17 H 2.803617 0.000000 18 H 3.088067 1.751665 0.000000 19 H 2.895655 3.064494 2.518037 0.000000 20 H 2.547786 2.520488 3.069556 1.747628 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395594 -0.667252 -0.049433 2 6 0 0.073699 -0.277379 -0.021079 3 6 0 1.043424 -1.293255 -0.012859 4 6 0 2.403853 -0.995119 0.007368 5 6 0 2.829337 0.336176 0.020105 6 6 0 1.879703 1.355740 0.011989 7 6 0 0.515076 1.050949 -0.008841 8 1 0 -0.204618 1.863756 -0.015198 9 1 0 2.196377 2.395717 0.021662 10 1 0 3.889811 0.573215 0.036278 11 1 0 3.133335 -1.801169 0.013960 12 1 0 0.721744 -2.333153 -0.021970 13 6 0 -2.414177 0.480811 0.010720 14 6 0 -3.826805 0.001148 0.018393 15 1 0 -4.640495 0.656143 -0.276743 16 1 0 -4.089183 -0.950764 0.471852 17 1 0 -2.215683 1.087411 0.914689 18 1 0 -2.260157 1.166776 -0.834613 19 1 0 -1.589074 -1.257122 -0.956580 20 1 0 -1.593149 -1.351724 0.788481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7310041 0.8704891 0.7426599 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2248577279 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.61D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001254 -0.000031 0.000029 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519150199 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140608 0.000009842 0.000120062 2 6 0.000076962 -0.000002438 -0.000028159 3 6 -0.000056713 -0.000041496 0.000060974 4 6 -0.000046085 0.000017938 -0.000025139 5 6 -0.000006815 0.000003190 -0.000043276 6 6 0.000041646 0.000011303 -0.000030748 7 6 -0.000000520 0.000006119 0.000023444 8 1 0.000015031 -0.000015126 0.000041963 9 1 0.000001266 -0.000002372 -0.000015508 10 1 0.000015529 -0.000007042 -0.000009716 11 1 -0.000008299 -0.000000569 0.000000777 12 1 -0.000010207 -0.000010225 0.000003005 13 6 -0.000159090 -0.000070876 -0.000315762 14 6 0.000054245 0.000049612 -0.000312936 15 1 -0.000023480 0.000019204 0.000174284 16 1 0.000005548 -0.000006628 0.000185910 17 1 0.000023073 -0.000004459 0.000151631 18 1 -0.000033124 0.000024614 0.000005233 19 1 -0.000017445 0.000033473 0.000012367 20 1 -0.000012131 -0.000014061 0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315762 RMS 0.000080385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225153 RMS 0.000044142 Search for a local minimum. Step number 10 out of a maximum of 108 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 3 4 5 6 7 8 9 10 DE= -1.60D-06 DEPred=-9.85D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 1.4270D+00 2.5250D-01 Trust test= 1.62D+00 RLast= 8.42D-02 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00246 0.00419 0.00659 0.01205 Eigenvalues --- 0.01758 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01937 0.03563 0.03870 Eigenvalues --- 0.04785 0.05447 0.09866 0.10130 0.13271 Eigenvalues --- 0.13389 0.15967 0.15995 0.16000 0.16003 Eigenvalues --- 0.16031 0.16088 0.20589 0.21953 0.22008 Eigenvalues --- 0.22295 0.23314 0.24164 0.25923 0.30269 Eigenvalues --- 0.32490 0.33421 0.34693 0.34756 0.34812 Eigenvalues --- 0.34813 0.34813 0.34824 0.34836 0.34849 Eigenvalues --- 0.35645 0.36147 0.37575 0.38295 0.41022 Eigenvalues --- 0.41742 0.41938 0.44062 0.78356 Eigenvalue 1 is 7.81D-05 Eigenvector: D6 D4 D2 D5 D3 1 -0.38750 -0.38540 -0.38471 -0.36230 -0.36021 D1 D43 D45 D41 D42 1 -0.35951 -0.14183 -0.13107 -0.13016 -0.12889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.96767212D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.65351 1.34649 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03464462 RMS(Int)= 0.00053783 Iteration 2 RMS(Cart)= 0.00083055 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87315 -0.00002 0.00015 -0.00000 0.00015 2.87330 R2 2.90255 0.00017 -0.00094 -0.00046 -0.00140 2.90115 R3 2.07723 0.00001 0.00027 0.00024 0.00051 2.07775 R4 2.07838 0.00000 -0.00025 -0.00019 -0.00044 2.07794 R5 2.65400 -0.00005 0.00024 -0.00001 0.00023 2.65422 R6 2.64522 -0.00000 0.00028 0.00004 0.00032 2.64555 R7 2.63213 -0.00006 0.00033 0.00003 0.00035 2.63248 R8 2.05707 -0.00001 0.00002 -0.00000 0.00001 2.05708 R9 2.64125 -0.00007 0.00028 -0.00003 0.00025 2.64151 R10 2.05442 -0.00001 0.00003 0.00000 0.00003 2.05446 R11 2.63302 -0.00005 0.00033 -0.00001 0.00032 2.63334 R12 2.05368 -0.00001 0.00005 -0.00000 0.00005 2.05373 R13 2.64260 -0.00006 0.00027 -0.00002 0.00025 2.64285 R14 2.05445 -0.00001 0.00003 0.00001 0.00003 2.05448 R15 2.05160 -0.00003 0.00004 0.00001 0.00005 2.05165 R16 2.81921 -0.00005 0.00057 -0.00040 0.00017 2.81938 R17 2.09114 0.00005 -0.00005 0.00008 0.00003 2.09116 R18 2.07772 0.00004 0.00011 0.00007 0.00018 2.07790 R19 2.05121 -0.00007 0.00030 -0.00001 0.00029 2.05150 R20 2.05329 -0.00008 0.00025 -0.00011 0.00014 2.05343 A1 2.03584 0.00005 -0.00027 -0.00009 -0.00036 2.03548 A2 1.89979 -0.00001 0.00039 0.00055 0.00094 1.90073 A3 1.89543 -0.00002 -0.00040 -0.00033 -0.00073 1.89470 A4 1.89304 -0.00001 -0.00024 -0.00021 -0.00046 1.89258 A5 1.89254 -0.00003 0.00074 0.00030 0.00104 1.89358 A6 1.83708 0.00002 -0.00020 -0.00024 -0.00044 1.83664 A7 2.07360 0.00002 0.00022 0.00024 0.00046 2.07406 A8 2.15103 0.00001 -0.00041 -0.00022 -0.00063 2.15040 A9 2.05854 -0.00003 0.00017 -0.00003 0.00014 2.05869 A10 2.11724 0.00002 -0.00012 -0.00000 -0.00012 2.11712 A11 2.07935 -0.00001 0.00009 0.00000 0.00009 2.07944 A12 2.08660 -0.00001 0.00003 0.00000 0.00003 2.08663 A13 2.09594 0.00001 -0.00002 0.00001 -0.00001 2.09594 A14 2.09066 0.00000 -0.00000 -0.00000 -0.00001 2.09066 A15 2.09658 -0.00001 0.00002 -0.00001 0.00001 2.09659 A16 2.08226 -0.00001 0.00010 0.00001 0.00011 2.08236 A17 2.10011 -0.00001 0.00008 0.00003 0.00011 2.10023 A18 2.10082 0.00002 -0.00018 -0.00004 -0.00022 2.10059 A19 2.10098 0.00001 -0.00007 -0.00002 -0.00009 2.10089 A20 2.09602 0.00001 -0.00010 -0.00004 -0.00014 2.09587 A21 2.08619 -0.00002 0.00018 0.00006 0.00023 2.08642 A22 2.11141 0.00000 -0.00006 0.00003 -0.00003 2.11138 A23 2.09599 0.00003 -0.00020 -0.00009 -0.00029 2.09569 A24 2.07579 -0.00003 0.00026 0.00006 0.00032 2.07611 A25 1.96906 -0.00002 0.00038 0.00030 0.00068 1.96973 A26 1.89946 -0.00010 0.00088 0.00020 0.00108 1.90054 A27 1.92126 0.00003 0.00023 0.00034 0.00057 1.92183 A28 1.91973 0.00011 -0.00021 0.00060 0.00038 1.92011 A29 1.91473 -0.00001 -0.00093 -0.00099 -0.00192 1.91282 A30 1.83479 -0.00001 -0.00039 -0.00049 -0.00088 1.83391 A31 2.11111 -0.00011 0.00031 -0.00027 0.00005 2.11115 A32 2.10886 -0.00013 0.00161 0.00051 0.00212 2.11098 A33 2.05004 0.00023 -0.00183 -0.00031 -0.00213 2.04791 D1 3.09196 -0.00002 -0.03116 -0.02896 -0.06012 3.03184 D2 -0.05498 -0.00002 -0.03390 -0.03054 -0.06444 -0.11942 D3 -1.04320 -0.00001 -0.03137 -0.02886 -0.06023 -1.10342 D4 2.09305 -0.00001 -0.03411 -0.03044 -0.06455 2.02850 D5 0.94817 -0.00000 -0.03162 -0.02902 -0.06065 0.88753 D6 -2.19877 0.00000 -0.03436 -0.03061 -0.06497 -2.26374 D7 -3.11194 -0.00000 0.00507 0.00772 0.01279 -3.09915 D8 -0.97618 0.00006 0.00568 0.00883 0.01451 -0.96167 D9 1.02608 0.00000 0.00583 0.00854 0.01437 1.04045 D10 1.01973 -0.00001 0.00495 0.00723 0.01218 1.03190 D11 -3.12769 0.00005 0.00556 0.00834 0.01389 -3.11380 D12 -1.12543 -0.00001 0.00571 0.00805 0.01376 -1.11168 D13 -0.96665 -0.00002 0.00494 0.00746 0.01240 -0.95426 D14 1.16911 0.00004 0.00554 0.00857 0.01412 1.18323 D15 -3.11182 -0.00001 0.00570 0.00828 0.01398 -3.09784 D16 3.13697 -0.00001 -0.00258 -0.00231 -0.00490 3.13207 D17 -0.00522 -0.00000 -0.00293 -0.00239 -0.00532 -0.01054 D18 0.00044 -0.00001 0.00001 -0.00081 -0.00080 -0.00036 D19 3.14144 -0.00001 -0.00034 -0.00088 -0.00122 3.14022 D20 -3.13715 0.00001 0.00252 0.00211 0.00462 -3.13252 D21 0.00473 0.00001 0.00270 0.00243 0.00513 0.00986 D22 -0.00086 0.00001 -0.00020 0.00054 0.00034 -0.00052 D23 3.14102 0.00001 -0.00001 0.00085 0.00084 -3.14132 D24 0.00013 0.00001 0.00014 0.00054 0.00068 0.00082 D25 3.14094 0.00000 -0.00038 -0.00007 -0.00045 3.14048 D26 -3.14086 0.00000 0.00049 0.00062 0.00110 -3.13976 D27 -0.00006 -0.00000 -0.00004 0.00000 -0.00003 -0.00010 D28 -0.00029 -0.00000 -0.00010 0.00002 -0.00008 -0.00037 D29 3.14119 -0.00001 -0.00020 -0.00044 -0.00065 3.14054 D30 -3.14109 0.00000 0.00043 0.00063 0.00106 -3.14003 D31 0.00039 -0.00000 0.00032 0.00017 0.00049 0.00088 D32 -0.00013 -0.00000 -0.00009 -0.00029 -0.00038 -0.00051 D33 -3.14153 -0.00001 -0.00016 -0.00051 -0.00067 3.14098 D34 3.14158 0.00000 0.00001 0.00018 0.00019 -3.14142 D35 0.00018 -0.00000 -0.00006 -0.00005 -0.00011 0.00007 D36 0.00072 -0.00000 0.00025 0.00000 0.00025 0.00097 D37 -3.14116 -0.00001 0.00006 -0.00031 -0.00025 -3.14141 D38 -3.14106 0.00000 0.00031 0.00023 0.00054 -3.14052 D39 0.00025 -0.00000 0.00013 -0.00009 0.00004 0.00029 D40 -2.77536 -0.00003 -0.01209 -0.00844 -0.02053 -2.79589 D41 0.54435 -0.00001 -0.01255 -0.00796 -0.02051 0.52384 D42 1.38348 0.00003 -0.01333 -0.00934 -0.02266 1.36081 D43 -1.58000 0.00005 -0.01378 -0.00886 -0.02264 -1.60264 D44 -0.62657 -0.00002 -0.01221 -0.00852 -0.02073 -0.64729 D45 2.69315 0.00000 -0.01266 -0.00804 -0.02070 2.67244 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.120867 0.001800 NO RMS Displacement 0.034657 0.001200 NO Predicted change in Energy=-2.120595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126158 -0.007260 0.074148 2 6 0 -0.096562 -0.003878 1.594340 3 6 0 1.145908 -0.049192 2.247785 4 6 0 1.233358 -0.037049 3.638034 5 6 0 0.071313 0.020152 4.412820 6 6 0 -1.169229 0.065086 3.779659 7 6 0 -1.251406 0.053719 2.383587 8 1 0 -2.229813 0.089649 1.914395 9 1 0 -2.081112 0.109198 4.369991 10 1 0 0.134847 0.028836 5.497714 11 1 0 2.208049 -0.074015 4.118197 12 1 0 2.056359 -0.095605 1.652899 13 6 0 -1.508192 -0.107094 -0.586850 14 6 0 -1.435771 -0.161600 -2.076047 15 1 0 -2.299074 0.084437 -2.686552 16 1 0 -0.578923 -0.602627 -2.578116 17 1 0 -2.026507 -1.004904 -0.199754 18 1 0 -2.136717 0.740990 -0.278986 19 1 0 0.370422 0.902078 -0.293827 20 1 0 0.493821 -0.840902 -0.286102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520484 0.000000 3 C 2.518850 1.404555 0.000000 4 C 3.814506 2.438539 1.393050 0.000000 5 C 4.343250 2.823577 2.418044 1.397825 0.000000 6 C 3.850201 2.435363 2.778410 2.408924 1.393505 7 C 2.569710 1.399962 2.403362 2.784947 2.422498 8 H 2.796652 2.159153 3.394984 3.870470 3.397372 9 H 4.721194 3.414010 3.865554 3.397479 2.154692 10 H 5.429963 3.910364 3.404464 2.160898 1.086788 11 H 4.669830 3.418480 2.151093 1.087173 2.159006 12 H 2.695114 2.155670 1.088561 2.149772 3.401613 13 C 1.535221 2.600181 3.883652 5.036928 5.244780 14 C 2.522349 3.910255 5.037184 6.307969 6.664062 15 H 3.514461 4.815069 6.019422 7.245220 7.484914 16 H 2.755715 4.242707 5.154673 6.499597 7.048677 17 H 2.163710 2.818779 4.119229 5.127580 5.169857 18 H 2.174151 2.868173 4.217178 5.225495 5.235270 19 H 1.099497 2.145695 2.822426 4.133540 4.797894 20 H 1.099597 2.141313 2.733607 4.073320 4.795810 6 7 8 9 10 6 C 0.000000 7 C 1.398535 0.000000 8 H 2.145846 1.085685 0.000000 9 H 1.087184 2.153437 2.460172 0.000000 10 H 2.157230 3.408828 4.293657 2.487709 0.000000 11 H 3.397052 3.872082 4.957635 4.300450 2.492350 12 H 3.866957 3.390799 4.298136 4.954110 4.300035 13 C 4.383029 2.985849 2.610683 4.994526 6.303965 14 C 5.866151 4.468633 4.076426 6.483919 7.737245 15 H 6.564206 5.177341 4.601470 7.059951 8.538692 16 H 6.419938 5.049903 4.836045 7.144191 8.131866 17 H 4.208982 2.897432 2.389352 4.703911 6.180713 18 H 4.226758 2.888843 2.289941 4.692040 6.247995 19 H 4.434453 3.243237 3.506780 5.328215 5.861740 20 H 4.485194 3.312613 3.623023 5.404829 5.859850 11 12 13 14 15 11 H 0.000000 12 H 2.470055 0.000000 13 C 5.995749 4.209826 0.000000 14 C 7.187054 5.109243 1.491953 0.000000 15 H 8.163569 6.150857 2.251872 1.085607 0.000000 16 H 7.272362 5.010316 2.252607 1.086630 1.855461 17 H 6.119045 4.574816 1.106597 2.140235 2.728574 18 H 6.235098 4.691904 1.099577 2.129653 2.500758 19 H 4.878072 2.761793 2.152552 2.751372 3.676938 20 H 4.787958 2.599369 2.153365 2.718212 3.797193 16 17 18 19 20 16 H 0.000000 17 H 2.813171 0.000000 18 H 3.085130 1.751162 0.000000 19 H 2.895404 3.064424 2.512352 0.000000 20 H 2.541827 2.527134 3.069555 1.747360 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396035 -0.663495 -0.085824 2 6 0 0.073441 -0.276072 -0.036671 3 6 0 1.041587 -1.293255 -0.008296 4 6 0 2.402262 -0.996611 0.025678 5 6 0 2.829364 0.334344 0.033093 6 6 0 1.881235 1.355208 0.005750 7 6 0 0.516430 1.051935 -0.029373 8 1 0 -0.202332 1.865354 -0.050368 9 1 0 2.199397 2.394777 0.011722 10 1 0 3.889867 0.570326 0.060548 11 1 0 3.130524 -1.803501 0.048213 12 1 0 0.718597 -2.332788 -0.012084 13 6 0 -2.413397 0.479868 0.034996 14 6 0 -3.826346 0.000807 0.034726 15 1 0 -4.644078 0.673476 -0.204803 16 1 0 -4.084714 -0.977814 0.430089 17 1 0 -2.206104 1.047471 0.962041 18 1 0 -2.268822 1.202445 -0.781122 19 1 0 -1.590629 -1.204515 -1.023014 20 1 0 -1.592951 -1.391601 0.714301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7274341 0.8705822 0.7427979 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2099262972 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.61D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002473 -0.000062 0.000173 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519152843 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428400 0.000059588 0.000289987 2 6 0.000170148 0.000046736 0.000004623 3 6 -0.000208898 -0.000077659 0.000135718 4 6 -0.000173347 0.000031018 -0.000048869 5 6 0.000014110 0.000009187 -0.000160197 6 6 0.000139192 0.000012777 -0.000151624 7 6 0.000112358 -0.000014888 0.000113126 8 1 0.000005800 -0.000025923 0.000074297 9 1 0.000004646 -0.000004661 -0.000040060 10 1 0.000033295 -0.000015193 -0.000029485 11 1 -0.000023615 0.000002687 -0.000003402 12 1 -0.000029711 -0.000013012 0.000011071 13 6 -0.000468931 -0.000106942 -0.000610770 14 6 0.000050276 0.000021023 -0.000582087 15 1 -0.000047061 0.000074922 0.000322460 16 1 0.000044645 -0.000010252 0.000370556 17 1 0.000089766 -0.000010282 0.000245252 18 1 -0.000049315 0.000028204 0.000003211 19 1 -0.000048375 0.000042455 0.000052049 20 1 -0.000043384 -0.000049784 0.000004147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610770 RMS 0.000172720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450944 RMS 0.000100524 Search for a local minimum. Step number 11 out of a maximum of 108 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 3 4 5 6 7 8 9 10 11 DE= -2.64D-06 DEPred=-2.12D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4270D+00 5.0180D-01 Trust test= 1.25D+00 RLast= 1.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00265 0.00419 0.00728 0.01222 Eigenvalues --- 0.01758 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01940 0.03574 0.03894 Eigenvalues --- 0.04752 0.05448 0.09862 0.10140 0.13245 Eigenvalues --- 0.13369 0.15955 0.15996 0.16000 0.16003 Eigenvalues --- 0.16056 0.16088 0.20293 0.21936 0.22008 Eigenvalues --- 0.22240 0.23382 0.23956 0.26024 0.30252 Eigenvalues --- 0.33431 0.34109 0.34699 0.34758 0.34812 Eigenvalues --- 0.34813 0.34813 0.34822 0.34832 0.34874 Eigenvalues --- 0.35801 0.36352 0.37635 0.38369 0.40982 Eigenvalues --- 0.41955 0.42031 0.43536 1.64705 Eigenvalue 1 is 6.36D-06 Eigenvector: D6 D4 D2 D5 D3 1 -0.38913 -0.38705 -0.38660 -0.36456 -0.36249 D1 D43 D42 D45 D41 1 -0.36203 -0.13277 -0.12818 -0.12161 -0.12066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.52838266D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.72218 2.27782 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03925527 RMS(Int)= 0.00069264 Iteration 2 RMS(Cart)= 0.00107978 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87330 -0.00009 0.00014 0.00006 0.00020 2.87350 R2 2.90115 0.00045 -0.00124 -0.00052 -0.00176 2.89939 R3 2.07775 -0.00000 0.00039 0.00026 0.00066 2.07840 R4 2.07794 0.00001 -0.00032 -0.00015 -0.00048 2.07746 R5 2.65422 -0.00022 0.00018 0.00018 0.00037 2.65459 R6 2.64555 -0.00012 0.00026 0.00020 0.00046 2.64601 R7 2.63248 -0.00019 0.00033 0.00005 0.00038 2.63286 R8 2.05708 -0.00003 0.00002 0.00001 0.00003 2.05711 R9 2.64151 -0.00025 0.00025 0.00012 0.00037 2.64187 R10 2.05446 -0.00002 0.00003 0.00001 0.00004 2.05450 R11 2.63334 -0.00017 0.00030 0.00006 0.00036 2.63370 R12 2.05373 -0.00003 0.00005 0.00000 0.00006 2.05379 R13 2.64285 -0.00025 0.00025 0.00014 0.00039 2.64323 R14 2.05448 -0.00003 0.00003 0.00001 0.00004 2.05452 R15 2.05165 -0.00004 0.00005 -0.00007 -0.00002 2.05163 R16 2.81938 -0.00011 0.00027 -0.00022 0.00004 2.81942 R17 2.09116 0.00005 -0.00002 0.00019 0.00017 2.09134 R18 2.07790 0.00005 0.00018 0.00012 0.00029 2.07819 R19 2.05150 -0.00013 0.00036 -0.00016 0.00020 2.05170 R20 2.05343 -0.00013 0.00027 -0.00023 0.00003 2.05347 A1 2.03548 0.00008 -0.00028 0.00007 -0.00021 2.03527 A2 1.90073 -0.00003 0.00059 0.00049 0.00108 1.90181 A3 1.89470 -0.00003 -0.00058 -0.00027 -0.00085 1.89384 A4 1.89258 -0.00001 -0.00028 -0.00032 -0.00060 1.89198 A5 1.89358 -0.00007 0.00087 0.00034 0.00120 1.89478 A6 1.83664 0.00005 -0.00033 -0.00036 -0.00068 1.83595 A7 2.07406 0.00004 0.00028 0.00019 0.00045 2.07452 A8 2.15040 0.00002 -0.00045 -0.00016 -0.00062 2.14977 A9 2.05869 -0.00006 0.00016 -0.00004 0.00011 2.05880 A10 2.11712 0.00004 -0.00013 0.00000 -0.00012 2.11700 A11 2.07944 -0.00003 0.00008 0.00002 0.00010 2.07954 A12 2.08663 -0.00001 0.00005 -0.00002 0.00003 2.08665 A13 2.09594 0.00000 -0.00000 0.00001 0.00001 2.09595 A14 2.09066 0.00001 -0.00000 -0.00001 -0.00001 2.09064 A15 2.09659 -0.00001 0.00001 -0.00001 -0.00000 2.09659 A16 2.08236 -0.00002 0.00009 0.00004 0.00013 2.08249 A17 2.10023 -0.00003 0.00011 0.00000 0.00011 2.10034 A18 2.10059 0.00005 -0.00020 -0.00004 -0.00024 2.10036 A19 2.10089 0.00002 -0.00008 -0.00003 -0.00011 2.10078 A20 2.09587 0.00002 -0.00014 -0.00002 -0.00016 2.09572 A21 2.08642 -0.00004 0.00021 0.00005 0.00027 2.08669 A22 2.11138 0.00001 -0.00005 0.00002 -0.00002 2.11136 A23 2.09569 0.00006 -0.00025 -0.00004 -0.00029 2.09540 A24 2.07611 -0.00007 0.00029 0.00002 0.00031 2.07642 A25 1.96973 -0.00006 0.00047 0.00041 0.00088 1.97061 A26 1.90054 -0.00018 0.00111 -0.00007 0.00104 1.90157 A27 1.92183 0.00006 0.00040 0.00016 0.00056 1.92239 A28 1.92011 0.00020 -0.00012 0.00111 0.00099 1.92110 A29 1.91282 -0.00001 -0.00136 -0.00089 -0.00225 1.91056 A30 1.83391 -0.00001 -0.00055 -0.00079 -0.00134 1.83257 A31 2.11115 -0.00018 0.00017 -0.00051 -0.00034 2.11081 A32 2.11098 -0.00027 0.00192 0.00024 0.00217 2.11315 A33 2.04791 0.00045 -0.00211 0.00000 -0.00211 2.04580 D1 3.03184 -0.00005 -0.04340 -0.02438 -0.06778 2.96406 D2 -0.11942 -0.00003 -0.04645 -0.02682 -0.07327 -0.19269 D3 -1.10342 -0.00003 -0.04350 -0.02435 -0.06785 -1.17128 D4 2.02850 -0.00001 -0.04655 -0.02679 -0.07334 1.95516 D5 0.88753 0.00001 -0.04388 -0.02466 -0.06854 0.81898 D6 -2.26374 0.00003 -0.04693 -0.02710 -0.07403 -2.33777 D7 -3.09915 0.00001 0.00859 0.00645 0.01504 -3.08411 D8 -0.96167 0.00009 0.00955 0.00810 0.01764 -0.94403 D9 1.04045 0.00001 0.00973 0.00720 0.01693 1.05738 D10 1.03190 -0.00000 0.00824 0.00601 0.01424 1.04615 D11 -3.11380 0.00008 0.00919 0.00765 0.01684 -3.09696 D12 -1.11168 -0.00000 0.00938 0.00675 0.01613 -1.09555 D13 -0.95426 -0.00003 0.00832 0.00642 0.01474 -0.93952 D14 1.18323 0.00005 0.00928 0.00806 0.01734 1.20056 D15 -3.09784 -0.00003 0.00946 0.00716 0.01662 -3.08122 D16 3.13207 -0.00001 -0.00340 -0.00265 -0.00605 3.12601 D17 -0.01054 0.00000 -0.00374 -0.00274 -0.00649 -0.01702 D18 -0.00036 -0.00003 -0.00051 -0.00034 -0.00085 -0.00122 D19 3.14022 -0.00002 -0.00086 -0.00043 -0.00128 3.13893 D20 -3.13252 0.00000 0.00322 0.00246 0.00568 -3.12684 D21 0.00986 0.00001 0.00360 0.00271 0.00631 0.01618 D22 -0.00052 0.00002 0.00020 0.00005 0.00025 -0.00028 D23 -3.14132 0.00003 0.00058 0.00030 0.00088 -3.14044 D24 0.00082 0.00002 0.00041 0.00043 0.00084 0.00166 D25 3.14048 0.00001 -0.00035 -0.00018 -0.00053 3.13995 D26 -3.13976 0.00001 0.00076 0.00052 0.00127 -3.13849 D27 -0.00010 -0.00000 0.00000 -0.00010 -0.00010 -0.00019 D28 -0.00037 0.00000 0.00001 -0.00021 -0.00020 -0.00057 D29 3.14054 -0.00001 -0.00042 -0.00037 -0.00079 3.13975 D30 -3.14003 0.00001 0.00077 0.00040 0.00117 -3.13886 D31 0.00088 -0.00000 0.00034 0.00024 0.00059 0.00146 D32 -0.00051 -0.00001 -0.00031 -0.00008 -0.00039 -0.00090 D33 3.14098 -0.00001 -0.00052 -0.00019 -0.00072 3.14026 D34 -3.14142 0.00001 0.00011 0.00009 0.00020 -3.14122 D35 0.00007 0.00000 -0.00010 -0.00003 -0.00013 -0.00006 D36 0.00097 -0.00001 0.00021 0.00016 0.00037 0.00134 D37 -3.14141 -0.00001 -0.00016 -0.00009 -0.00025 3.14152 D38 -3.14052 0.00000 0.00042 0.00027 0.00069 -3.13983 D39 0.00029 -0.00000 0.00004 0.00003 0.00007 0.00036 D40 -2.79589 -0.00005 -0.01694 -0.00805 -0.02499 -2.82089 D41 0.52384 -0.00004 -0.01660 -0.00627 -0.02287 0.50097 D42 1.36081 0.00009 -0.01861 -0.00905 -0.02765 1.33316 D43 -1.60264 0.00009 -0.01826 -0.00726 -0.02552 -1.62816 D44 -0.64729 -0.00001 -0.01710 -0.00821 -0.02531 -0.67260 D45 2.67244 -0.00000 -0.01676 -0.00643 -0.02318 2.64926 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.141097 0.001800 NO RMS Displacement 0.039284 0.001200 NO Predicted change in Energy=-3.289259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130191 0.026471 0.074115 2 6 0 -0.098841 0.010663 1.594299 3 6 0 1.142944 -0.069702 2.246090 4 6 0 1.231868 -0.069188 3.636499 5 6 0 0.072029 0.010327 4.412970 6 6 0 -1.167878 0.089366 3.781487 7 6 0 -1.251507 0.090263 2.385251 8 1 0 -2.229047 0.152607 1.917045 9 1 0 -2.077832 0.150424 4.373322 10 1 0 0.136531 0.009313 5.497872 11 1 0 2.205756 -0.133918 4.115403 12 1 0 2.051437 -0.134877 1.649941 13 6 0 -1.506324 -0.127733 -0.586588 14 6 0 -1.432992 -0.179462 -2.075862 15 1 0 -2.311627 0.009772 -2.684929 16 1 0 -0.552150 -0.566530 -2.580935 17 1 0 -1.990916 -1.043727 -0.198148 18 1 0 -2.167792 0.695818 -0.280594 19 1 0 0.323515 0.962546 -0.283057 20 1 0 0.527630 -0.772413 -0.296848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520590 0.000000 3 C 2.519444 1.404749 0.000000 4 C 3.815093 2.438800 1.393250 0.000000 5 C 4.343595 2.823845 2.418395 1.398019 0.000000 6 C 3.850371 2.435739 2.778965 2.409345 1.393695 7 C 2.569585 1.400206 2.403820 2.785354 2.422763 8 H 2.795979 2.159187 3.395293 3.870872 3.397769 9 H 4.721424 3.414514 3.866131 3.397830 2.154786 10 H 5.430338 3.910662 3.404879 2.161165 1.086818 11 H 4.670587 3.418777 2.151285 1.087196 2.159199 12 H 2.696064 2.155916 1.088577 2.149982 3.401980 13 C 1.534291 2.599313 3.878924 5.033447 5.244601 14 C 2.522320 3.909755 5.032569 6.304340 6.663786 15 H 3.517281 4.817491 6.021240 7.247279 7.487456 16 H 2.752997 4.239248 5.140073 6.487415 7.045358 17 H 2.163735 2.811503 4.091955 5.102997 5.160347 18 H 2.173858 2.874930 4.234516 5.242761 5.245593 19 H 1.099843 2.146842 2.851943 4.153613 4.798191 20 H 1.099344 2.140587 2.709049 4.057302 4.796107 6 7 8 9 10 6 C 0.000000 7 C 1.398739 0.000000 8 H 2.146212 1.085674 0.000000 9 H 1.087204 2.153801 2.460928 0.000000 10 H 2.157282 3.409048 4.294044 2.487554 0.000000 11 H 3.397463 3.872512 4.958059 4.300755 2.492675 12 H 3.867526 3.391283 4.298433 4.954701 4.300492 13 C 4.386543 2.990699 2.620896 5.000470 6.303840 14 C 5.869505 4.472942 4.085006 6.489731 7.736955 15 H 6.567271 5.180450 4.604931 7.063523 8.541178 16 H 6.425710 5.058012 4.853964 7.155657 8.128530 17 H 4.218861 2.916609 2.441713 4.725662 6.170864 18 H 4.227070 2.883229 2.264608 4.686628 6.258743 19 H 4.416697 3.218918 3.465836 5.301685 5.861975 20 H 4.500025 3.332145 3.654620 5.426835 5.860276 11 12 13 14 15 11 H 0.000000 12 H 2.470288 0.000000 13 C 5.990684 4.202353 0.000000 14 C 7.181526 5.101454 1.491975 0.000000 15 H 8.165288 6.152101 2.251768 1.085713 0.000000 16 H 7.254939 4.986512 2.253977 1.086648 1.854373 17 H 6.086586 4.536745 1.106689 2.141038 2.719706 18 H 6.256291 4.713694 1.099731 2.128151 2.504431 19 H 4.908311 2.815409 2.151546 2.757471 3.690630 20 H 4.763585 2.553121 2.153260 2.713027 3.791586 16 17 18 19 20 16 H 0.000000 17 H 2.824083 0.000000 18 H 3.081459 1.750457 0.000000 19 H 2.895705 3.064136 2.505546 0.000000 20 H 2.534831 2.535039 3.069408 1.746979 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396832 -0.656000 -0.126877 2 6 0 0.072939 -0.273069 -0.053868 3 6 0 1.037623 -1.292930 -0.003012 4 6 0 2.398797 -0.999787 0.046174 5 6 0 2.829734 0.330156 0.047631 6 6 0 1.885055 1.353672 -0.001202 7 6 0 0.519765 1.053929 -0.052253 8 1 0 -0.196507 1.868942 -0.089638 9 1 0 2.206436 2.392288 0.000596 10 1 0 3.890451 0.563506 0.087635 11 1 0 3.124294 -1.808503 0.086514 12 1 0 0.711591 -2.331534 -0.000801 13 6 0 -2.412759 0.478139 0.061989 14 6 0 -3.825841 -0.000515 0.052998 15 1 0 -4.647277 0.687816 -0.120832 16 1 0 -4.079956 -1.004737 0.381276 17 1 0 -2.194970 1.001160 1.012661 18 1 0 -2.279027 1.240416 -0.719330 19 1 0 -1.592512 -1.139774 -1.095034 20 1 0 -1.593409 -1.431159 0.627473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7217149 0.8704603 0.7430444 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.1768220086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.62D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002837 -0.000065 0.000407 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519156530 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889544 0.000172167 0.000497214 2 6 0.000355704 0.000169038 0.000041416 3 6 -0.000436242 -0.000115235 0.000179204 4 6 -0.000359874 0.000029859 -0.000007385 5 6 0.000107250 0.000016671 -0.000314615 6 6 0.000230155 0.000000837 -0.000376395 7 6 0.000285210 -0.000065555 0.000269262 8 1 -0.000046110 -0.000018720 0.000069801 9 1 0.000007843 -0.000004830 -0.000070225 10 1 0.000052330 -0.000021768 -0.000053466 11 1 -0.000043112 0.000010437 -0.000007348 12 1 -0.000065957 -0.000005467 0.000025819 13 6 -0.000957207 -0.000176426 -0.000808244 14 6 0.000016205 -0.000077590 -0.000814903 15 1 -0.000096359 0.000152813 0.000433495 16 1 0.000121791 -0.000008437 0.000531828 17 1 0.000183683 0.000006786 0.000253383 18 1 -0.000061714 0.000017478 0.000016353 19 1 -0.000093344 0.000027152 0.000125012 20 1 -0.000089796 -0.000109209 0.000009795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957207 RMS 0.000289165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887424 RMS 0.000173216 Search for a local minimum. Step number 12 out of a maximum of 108 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 4 5 6 7 8 9 10 11 12 DE= -3.69D-06 DEPred=-3.29D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.4270D+00 5.7252D-01 Trust test= 1.12D+00 RLast= 1.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- -9.41128 0.00000 0.00231 0.00500 0.00799 Eigenvalues --- 0.01369 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01773 0.02034 0.03570 Eigenvalues --- 0.03982 0.05173 0.05526 0.09811 0.10133 Eigenvalues --- 0.13252 0.13847 0.15947 0.15997 0.15999 Eigenvalues --- 0.16001 0.16084 0.16160 0.19193 0.21948 Eigenvalues --- 0.22012 0.22226 0.23401 0.23952 0.28047 Eigenvalues --- 0.30426 0.33816 0.34522 0.34675 0.34767 Eigenvalues --- 0.34812 0.34813 0.34816 0.34825 0.34903 Eigenvalues --- 0.35127 0.35824 0.36145 0.37705 0.38557 Eigenvalues --- 0.41407 0.41983 0.42830 0.51528 Eigenvalue 2 is 6.13D-09 Eigenvector: D6 D4 D2 D5 D3 1 0.38777 0.38402 0.38368 0.35865 0.35489 D1 D42 D43 D44 D40 1 0.35455 0.14607 0.13393 0.13372 0.13198 Use linear search instead of GDIIS. RFO step: Lambda=-9.41128322D+00 EMin=-9.41128295D+00 I= 1 Eig= -9.41D+00 Dot1= 9.56D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.56D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.55D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17088688 RMS(Int)= 0.01281118 Iteration 2 RMS(Cart)= 0.01909116 RMS(Int)= 0.00043277 Iteration 3 RMS(Cart)= 0.00005563 RMS(Int)= 0.00043035 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87350 -0.00024 0.00000 -0.11374 -0.11374 2.75976 R2 2.89939 0.00089 0.00000 0.32964 0.32964 3.22903 R3 2.07840 -0.00006 0.00000 -0.04105 -0.04105 2.03736 R4 2.07746 0.00002 0.00000 0.00777 0.00777 2.08523 R5 2.65459 -0.00046 0.00000 -0.18231 -0.18232 2.47227 R6 2.64601 -0.00029 0.00000 -0.12591 -0.12582 2.52018 R7 2.63286 -0.00030 0.00000 -0.07628 -0.07637 2.55649 R8 2.05711 -0.00007 0.00000 -0.02908 -0.02908 2.02803 R9 2.64187 -0.00051 0.00000 -0.19372 -0.19380 2.44807 R10 2.05450 -0.00004 0.00000 -0.01441 -0.01441 2.04009 R11 2.63370 -0.00027 0.00000 -0.07365 -0.07364 2.56007 R12 2.05379 -0.00005 0.00000 -0.01644 -0.01644 2.03735 R13 2.64323 -0.00053 0.00000 -0.21175 -0.21165 2.43159 R14 2.05452 -0.00005 0.00000 -0.01391 -0.01391 2.04061 R15 2.05163 0.00001 0.00000 0.04033 0.04033 2.09196 R16 2.81942 -0.00015 0.00000 -0.02503 -0.02503 2.79439 R17 2.09134 0.00000 0.00000 -0.04165 -0.04165 2.04968 R18 2.07819 0.00005 0.00000 0.00013 0.00013 2.07832 R19 2.05170 -0.00014 0.00000 -0.00359 -0.00359 2.04811 R20 2.05347 -0.00015 0.00000 -0.00445 -0.00445 2.04902 A1 2.03527 -0.00002 0.00000 -0.08028 -0.08052 1.95476 A2 1.90181 -0.00004 0.00000 -0.00358 -0.00277 1.89904 A3 1.89384 0.00002 0.00000 0.03821 0.03655 1.93040 A4 1.89198 0.00006 0.00000 0.05397 0.05382 1.94581 A5 1.89478 -0.00009 0.00000 -0.01845 -0.01866 1.87612 A6 1.83595 0.00008 0.00000 0.01960 0.01934 1.85530 A7 2.07452 0.00018 0.00000 0.10950 0.10936 2.18388 A8 2.14977 -0.00011 0.00000 -0.10086 -0.10097 2.04880 A9 2.05880 -0.00007 0.00000 -0.00833 -0.00833 2.05047 A10 2.11700 0.00006 0.00000 0.01182 0.01172 2.12872 A11 2.07954 -0.00005 0.00000 -0.01185 -0.01181 2.06773 A12 2.08665 -0.00002 0.00000 0.00004 0.00008 2.08674 A13 2.09595 -0.00001 0.00000 -0.01085 -0.01102 2.08493 A14 2.09064 0.00002 0.00000 0.00934 0.00942 2.10006 A15 2.09659 -0.00001 0.00000 0.00152 0.00160 2.09819 A16 2.08249 -0.00004 0.00000 -0.01366 -0.01373 2.06876 A17 2.10034 -0.00004 0.00000 -0.00899 -0.00896 2.09137 A18 2.10036 0.00008 0.00000 0.02265 0.02268 2.12303 A19 2.10078 0.00004 0.00000 0.01432 0.01444 2.11522 A20 2.09572 0.00003 0.00000 0.01072 0.01066 2.10638 A21 2.08669 -0.00008 0.00000 -0.02504 -0.02510 2.06159 A22 2.11136 0.00002 0.00000 0.00669 0.00687 2.11823 A23 2.09540 0.00008 0.00000 0.00885 0.00876 2.10417 A24 2.07642 -0.00009 0.00000 -0.01555 -0.01564 2.06079 A25 1.97061 -0.00009 0.00000 -0.02570 -0.02582 1.94479 A26 1.90157 -0.00023 0.00000 -0.03363 -0.03362 1.86796 A27 1.92239 0.00008 0.00000 0.01426 0.01452 1.93691 A28 1.92110 0.00023 0.00000 0.01985 0.01899 1.94009 A29 1.91056 0.00002 0.00000 0.01813 0.01809 1.92866 A30 1.83257 0.00000 0.00000 0.00964 0.00950 1.84206 A31 2.11081 -0.00024 0.00000 -0.03617 -0.03613 2.07468 A32 2.11315 -0.00043 0.00000 -0.11206 -0.11202 2.00112 A33 2.04580 0.00066 0.00000 0.15004 0.15008 2.19587 D1 2.96406 -0.00010 0.00000 -0.04259 -0.04331 2.92074 D2 -0.19269 -0.00005 0.00000 -0.01833 -0.01905 -0.21174 D3 -1.17128 -0.00007 0.00000 -0.03237 -0.03210 -1.20338 D4 1.95516 -0.00002 0.00000 -0.00811 -0.00784 1.94732 D5 0.81898 0.00002 0.00000 0.00895 0.00939 0.82837 D6 -2.33777 0.00007 0.00000 0.03320 0.03366 -2.30411 D7 -3.08411 0.00002 0.00000 0.01037 0.00919 -3.07492 D8 -0.94403 0.00009 0.00000 -0.00592 -0.00654 -0.95057 D9 1.05738 0.00000 0.00000 -0.00546 -0.00642 1.05096 D10 1.04615 0.00003 0.00000 0.02941 0.02953 1.07568 D11 -3.09696 0.00010 0.00000 0.01312 0.01380 -3.08315 D12 -1.09555 0.00002 0.00000 0.01358 0.01392 -1.08163 D13 -0.93952 -0.00005 0.00000 -0.01184 -0.01156 -0.95108 D14 1.20056 0.00002 0.00000 -0.02813 -0.02729 1.17327 D15 -3.08122 -0.00006 0.00000 -0.02767 -0.02717 -3.10839 D16 3.12601 0.00001 0.00000 0.01520 0.01650 -3.14067 D17 -0.01702 0.00002 0.00000 0.01554 0.01659 -0.00043 D18 -0.00122 -0.00004 0.00000 -0.00690 -0.00698 -0.00820 D19 3.13893 -0.00003 0.00000 -0.00657 -0.00689 3.13205 D20 -3.12684 -0.00002 0.00000 -0.01605 -0.01462 -3.14146 D21 0.01618 -0.00002 0.00000 -0.01859 -0.01744 -0.00126 D22 -0.00028 0.00004 0.00000 0.00897 0.00880 0.00853 D23 -3.14044 0.00004 0.00000 0.00643 0.00599 -3.13446 D24 0.00166 0.00002 0.00000 0.00025 0.00049 0.00215 D25 3.13995 0.00001 0.00000 0.00302 0.00302 -3.14021 D26 -3.13849 0.00001 0.00000 -0.00008 0.00040 -3.13808 D27 -0.00019 0.00000 0.00000 0.00269 0.00294 0.00275 D28 -0.00057 0.00001 0.00000 0.00448 0.00433 0.00376 D29 3.13975 -0.00001 0.00000 -0.00007 -0.00018 3.13957 D30 -3.13886 0.00001 0.00000 0.00168 0.00178 -3.13707 D31 0.00146 -0.00001 0.00000 -0.00287 -0.00272 -0.00126 D32 -0.00090 -0.00001 0.00000 -0.00240 -0.00255 -0.00345 D33 3.14026 -0.00002 0.00000 -0.00370 -0.00361 3.13665 D34 -3.14122 0.00001 0.00000 0.00217 0.00207 -3.13915 D35 -0.00006 0.00000 0.00000 0.00087 0.00101 0.00095 D36 0.00134 -0.00001 0.00000 -0.00444 -0.00419 -0.00285 D37 3.14152 -0.00001 0.00000 -0.00191 -0.00142 3.14010 D38 -3.13983 -0.00000 0.00000 -0.00316 -0.00316 3.14019 D39 0.00036 -0.00001 0.00000 -0.00063 -0.00040 -0.00004 D40 -2.82089 -0.00005 0.00000 0.00265 0.00255 -2.81834 D41 0.50097 -0.00007 0.00000 -0.02465 -0.02475 0.47623 D42 1.33316 0.00015 0.00000 0.04944 0.04973 1.38289 D43 -1.62816 0.00013 0.00000 0.02214 0.02243 -1.60573 D44 -0.67260 0.00001 0.00000 0.01645 0.01626 -0.65635 D45 2.64926 -0.00002 0.00000 -0.01085 -0.01104 2.63822 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.703217 0.001800 NO RMS Displacement 0.177545 0.001200 NO Predicted change in Energy=-1.694659D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021867 0.072737 0.118470 2 6 0 0.076058 0.040223 1.577505 3 6 0 1.169989 -0.059209 2.288132 4 6 0 1.145723 -0.084572 3.640511 5 6 0 0.009707 -0.011073 4.258807 6 6 0 -1.123030 0.084949 3.521936 7 6 0 -1.081683 0.107301 2.236056 8 1 0 -2.038784 0.185553 1.685310 9 1 0 -2.088913 0.143622 4.001195 10 1 0 -0.016699 -0.032646 5.336387 11 1 0 2.064946 -0.166088 4.200736 12 1 0 2.109915 -0.123259 1.774158 13 6 0 -1.569023 -0.139508 -0.467850 14 6 0 -1.597307 -0.195456 -1.945250 15 1 0 -2.536654 -0.022832 -2.457572 16 1 0 -0.682667 -0.556952 -2.401812 17 1 0 -1.947420 -1.058742 -0.033935 18 1 0 -2.233684 0.655618 -0.099661 19 1 0 0.448531 1.001514 -0.224575 20 1 0 0.643742 -0.731162 -0.311213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460404 0.000000 3 C 2.458257 1.308267 0.000000 4 C 3.700348 2.327176 1.352835 0.000000 5 C 4.141203 2.682613 2.287386 1.295463 0.000000 6 C 3.590894 2.284868 2.607871 2.278165 1.354729 7 C 2.388134 1.333624 2.258421 2.640198 2.301449 8 H 2.591138 2.122569 3.274069 3.746580 3.295127 9 H 4.419952 3.251471 3.687299 3.262674 2.120024 10 H 5.219124 3.760732 3.271207 2.056676 1.078119 11 H 4.571227 3.298421 2.114338 1.079569 2.061895 12 H 2.672015 2.049871 1.073187 2.101056 3.255294 13 C 1.708728 2.630984 3.886396 4.924581 4.984995 14 C 2.636777 3.907109 5.059448 6.223925 6.411460 15 H 3.631963 4.807504 6.021814 7.123927 7.182885 16 H 2.691597 4.094783 5.067115 6.330547 6.718721 17 H 2.276305 2.810504 4.013640 4.900826 4.832762 18 H 2.339837 2.920018 4.218711 5.094817 4.947072 19 H 1.078123 2.076129 2.821229 4.074869 4.617209 20 H 1.103454 2.117678 2.735882 4.035615 4.669648 6 7 8 9 10 6 C 0.000000 7 C 1.286739 0.000000 8 H 2.054732 1.107017 0.000000 9 H 1.079844 2.032622 2.316807 0.000000 10 H 2.128386 3.281132 4.179330 2.471412 0.000000 11 H 3.269095 3.719676 4.826140 4.170166 2.375028 12 H 3.681033 3.233079 4.161125 4.760365 4.149719 13 C 4.020907 2.758537 2.227653 4.508084 6.009185 14 C 5.494879 4.223843 3.677096 5.976359 7.452991 15 H 6.145281 4.915691 4.177891 6.476408 8.191219 16 H 5.974676 4.702155 4.369775 6.592938 7.784480 17 H 3.825163 2.694813 2.124246 4.212835 5.798355 18 H 3.830820 2.661453 1.856090 4.135229 5.910951 19 H 4.164882 3.032470 3.240400 5.003173 5.675405 20 H 4.298902 3.188839 3.467336 5.179722 5.728830 11 12 13 14 15 11 H 0.000000 12 H 2.427372 0.000000 13 C 5.916261 4.308300 0.000000 14 C 7.154447 5.251924 1.478729 0.000000 15 H 8.094957 6.285558 2.215608 1.083811 0.000000 16 H 7.162109 5.042354 2.167970 1.084294 1.930197 17 H 5.901556 4.539416 1.084646 2.126257 2.700801 18 H 6.135702 4.794235 1.099801 2.129672 2.472212 19 H 4.853811 2.832004 2.330588 2.928978 3.866121 20 H 4.764118 2.620683 2.295849 2.824776 3.901732 16 17 18 19 20 16 H 0.000000 17 H 2.730977 0.000000 18 H 3.029171 1.739338 0.000000 19 H 2.906679 3.165688 2.707309 0.000000 20 H 2.481998 2.626465 3.201171 1.745789 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262481 -0.827167 -0.164038 2 6 0 0.137736 -0.420402 -0.082095 3 6 0 1.155096 -1.237977 0.007975 4 6 0 2.429527 -0.790112 0.081486 5 6 0 2.658706 0.484815 0.065231 6 6 0 1.604112 1.330783 -0.021139 7 6 0 0.398080 0.887540 -0.089845 8 1 0 -0.424896 1.624853 -0.157425 9 1 0 1.754833 2.399993 -0.032774 10 1 0 3.671910 0.848324 0.125388 11 1 0 3.249448 -1.488655 0.153842 12 1 0 0.963121 -2.293724 0.024573 13 6 0 -2.326274 0.488106 0.077108 14 6 0 -3.737793 0.047390 0.082076 15 1 0 -4.516505 0.783810 -0.078980 16 1 0 -3.890268 -0.978407 0.398595 17 1 0 -2.055811 0.946148 1.022362 18 1 0 -2.168472 1.266683 -0.683470 19 1 0 -1.431281 -1.301974 -1.117145 20 1 0 -1.492332 -1.584896 0.604484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9612361 0.9397149 0.8005059 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.7043387290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 2.63D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999769 0.008343 0.000029 -0.019793 Ang= 2.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.455961668 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041094771 -0.018883297 -0.039820725 2 6 -0.026703401 -0.000554620 -0.059452326 3 6 0.083780479 -0.005926925 -0.006500371 4 6 0.090542688 -0.006211661 -0.001261341 5 6 -0.050641768 0.002060008 0.077084432 6 6 -0.052436297 0.002285159 0.097146385 7 6 -0.079720477 0.008505015 -0.074505701 8 1 0.014728680 -0.000835981 0.011223100 9 1 -0.004583388 0.000163009 0.007492008 10 1 -0.003878059 0.000146049 0.007487598 11 1 0.007023092 -0.000638223 0.001252245 12 1 0.012845652 -0.001062885 -0.004397837 13 6 0.047430311 0.019481016 0.003553912 14 6 0.006629151 0.000000184 0.010379149 15 1 0.003994722 -0.001769392 -0.007551888 16 1 -0.006031000 -0.000214607 -0.012944567 17 1 -0.001102304 -0.010732800 0.005883468 18 1 0.004391905 0.000608930 -0.001777879 19 1 -0.001097916 0.011653101 -0.011651682 20 1 -0.004077296 0.001927920 -0.001637978 ------------------------------------------------------------------- Cartesian Forces: Max 0.097146385 RMS 0.031666857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130218436 RMS 0.026999804 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 13 12 ITU= 0 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00204 0.00399 0.00511 0.01351 Eigenvalues --- 0.01761 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.02006 0.03698 0.04036 Eigenvalues --- 0.04403 0.05603 0.08437 0.09457 0.11751 Eigenvalues --- 0.13003 0.13997 0.15972 0.15995 0.16000 Eigenvalues --- 0.16038 0.16101 0.16245 0.21475 0.22005 Eigenvalues --- 0.22028 0.23296 0.23787 0.24134 0.28320 Eigenvalues --- 0.30184 0.33588 0.34276 0.34726 0.34765 Eigenvalues --- 0.34811 0.34813 0.34819 0.34835 0.34842 Eigenvalues --- 0.34932 0.36303 0.37197 0.38142 0.41343 Eigenvalues --- 0.42010 0.42197 0.51968 0.70542 RFO step: Lambda=-6.44660559D-05 EMin= 2.16505445D-07 Quartic linear search produced a step of -0.99170. Iteration 1 RMS(Cart)= 0.20237686 RMS(Int)= 0.02820170 Iteration 2 RMS(Cart)= 0.05723025 RMS(Int)= 0.00106144 Iteration 3 RMS(Cart)= 0.00135913 RMS(Int)= 0.00024060 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00024060 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75976 0.05523 0.11279 -0.00230 0.11050 2.87026 R2 3.22903 -0.05157 -0.32690 0.00404 -0.32286 2.90616 R3 2.03736 0.01331 0.04071 0.00237 0.04308 2.08043 R4 2.08523 -0.00306 -0.00770 -0.00114 -0.00884 2.07639 R5 2.47227 0.10464 0.18081 -0.00172 0.17912 2.65138 R6 2.52018 0.09866 0.12478 0.00116 0.12597 2.64616 R7 2.55649 0.05931 0.07574 -0.00019 0.07555 2.63204 R8 2.02803 0.01342 0.02884 -0.00064 0.02820 2.05623 R9 2.44807 0.11735 0.19219 -0.00235 0.18981 2.63788 R10 2.04009 0.00668 0.01429 -0.00015 0.01414 2.05423 R11 2.56007 0.05305 0.07302 0.00009 0.07308 2.63315 R12 2.03735 0.00758 0.01630 -0.00014 0.01616 2.05351 R13 2.43159 0.13022 0.20989 -0.00236 0.20754 2.63912 R14 2.04061 0.00743 0.01379 -0.00025 0.01354 2.05415 R15 2.09196 -0.01838 -0.04000 -0.00020 -0.04020 2.05176 R16 2.79439 0.01009 0.02482 -0.00196 0.02287 2.81726 R17 2.04968 0.01183 0.04131 0.00151 0.04281 2.09250 R18 2.07832 -0.00281 -0.00013 0.00239 0.00226 2.08058 R19 2.04811 -0.00017 0.00356 -0.00151 0.00205 2.05016 R20 2.04902 0.00043 0.00441 -0.00190 0.00251 2.05153 A1 1.95476 0.04087 0.07985 -0.00152 0.07829 2.03305 A2 1.89904 -0.00597 0.00275 0.00477 0.00750 1.90654 A3 1.93040 -0.01101 -0.03625 -0.00271 -0.03895 1.89144 A4 1.94581 -0.01862 -0.05338 -0.00091 -0.05439 1.89142 A5 1.87612 -0.01376 0.01851 0.00310 0.02170 1.89782 A6 1.85530 0.00639 -0.01918 -0.00293 -0.02202 1.83327 A7 2.18388 -0.03698 -0.10846 0.00594 -0.10274 2.08114 A8 2.04880 0.04574 0.10013 -0.00506 0.09476 2.14357 A9 2.05047 -0.00875 0.00826 -0.00071 0.00744 2.05791 A10 2.12872 0.00370 -0.01162 0.00025 -0.01131 2.11741 A11 2.06773 0.00050 0.01171 -0.00019 0.01148 2.07921 A12 2.08674 -0.00420 -0.00008 -0.00005 -0.00017 2.08656 A13 2.08493 0.00787 0.01093 0.00013 0.01104 2.09598 A14 2.10006 -0.00657 -0.00934 0.00010 -0.00925 2.09082 A15 2.09819 -0.00129 -0.00159 -0.00023 -0.00183 2.09635 A16 2.06876 0.00256 0.01361 0.00020 0.01378 2.08255 A17 2.09137 0.00249 0.00889 -0.00025 0.00866 2.10003 A18 2.12303 -0.00506 -0.02249 0.00004 -0.02243 2.10060 A19 2.11522 -0.00532 -0.01432 -0.00021 -0.01453 2.10069 A20 2.10638 -0.00212 -0.01057 -0.00009 -0.01066 2.09571 A21 2.06159 0.00743 0.02489 0.00030 0.02519 2.08678 A22 2.11823 -0.00007 -0.00682 0.00033 -0.00642 2.11181 A23 2.10417 0.00253 -0.00869 -0.00001 -0.00874 2.09543 A24 2.06079 -0.00247 0.01551 -0.00031 0.01516 2.07594 A25 1.94479 0.00011 0.02561 0.00398 0.02938 1.97417 A26 1.86796 -0.00170 0.03334 -0.00222 0.03076 1.89872 A27 1.93691 -0.00197 -0.01440 0.00171 -0.01260 1.92431 A28 1.94009 0.00106 -0.01883 0.01394 -0.00519 1.93490 A29 1.92866 0.00062 -0.01794 -0.00814 -0.02601 1.90265 A30 1.84206 0.00189 -0.00942 -0.00953 -0.01886 1.82320 A31 2.07468 0.00236 0.03583 -0.01042 0.02505 2.09973 A32 2.00112 0.01356 0.11109 -0.00171 0.10902 2.11014 A33 2.19587 -0.01569 -0.14883 0.00434 -0.14486 2.05101 D1 2.92074 0.00052 0.04295 -0.28277 -0.23998 2.68076 D2 -0.21174 -0.00044 0.01889 -0.30491 -0.28607 -0.49781 D3 -1.20338 0.00029 0.03184 -0.28156 -0.24971 -1.45309 D4 1.94732 -0.00067 0.00777 -0.30370 -0.29579 1.65153 D5 0.82837 -0.00174 -0.00931 -0.28383 -0.29317 0.53520 D6 -2.30411 -0.00270 -0.03338 -0.30597 -0.33926 -2.64337 D7 -3.07492 0.00223 -0.00912 0.06667 0.05747 -3.01744 D8 -0.95057 0.00250 0.00648 0.08479 0.09129 -0.85928 D9 1.05096 0.00278 0.00636 0.07309 0.07941 1.13037 D10 1.07568 -0.00593 -0.02929 0.06224 0.03291 1.10859 D11 -3.08315 -0.00566 -0.01369 0.08036 0.06672 -3.01643 D12 -1.08163 -0.00539 -0.01381 0.06866 0.05485 -1.02678 D13 -0.95108 0.00466 0.01147 0.06443 0.07589 -0.87519 D14 1.17327 0.00493 0.02707 0.08254 0.10970 1.28297 D15 -3.10839 0.00520 0.02695 0.07085 0.09783 -3.01057 D16 -3.14067 -0.00085 -0.01636 -0.02699 -0.04230 3.10022 D17 -0.00043 -0.00084 -0.01646 -0.02792 -0.04352 -0.04395 D18 -0.00820 0.00037 0.00692 -0.00486 0.00199 -0.00621 D19 3.13205 0.00038 0.00683 -0.00578 0.00076 3.13281 D20 -3.14146 0.00038 0.01450 0.02263 0.03826 -3.10321 D21 -0.00126 0.00017 0.01729 0.02502 0.04321 0.04195 D22 0.00853 -0.00032 -0.00873 0.00219 -0.00665 0.00187 D23 -3.13446 -0.00053 -0.00594 0.00457 -0.00170 -3.13616 D24 0.00215 -0.00008 -0.00049 0.00434 0.00403 0.00618 D25 -3.14021 -0.00010 -0.00300 -0.00158 -0.00459 3.13839 D26 -3.13808 -0.00010 -0.00040 0.00528 0.00525 -3.13283 D27 0.00275 -0.00012 -0.00291 -0.00064 -0.00336 -0.00062 D28 0.00376 -0.00016 -0.00429 -0.00099 -0.00540 -0.00164 D29 3.13957 0.00003 0.00018 -0.00376 -0.00372 3.13585 D30 -3.13707 -0.00014 -0.00177 0.00492 0.00325 -3.13382 D31 -0.00126 0.00005 0.00270 0.00215 0.00493 0.00367 D32 -0.00345 0.00025 0.00252 -0.00160 0.00081 -0.00263 D33 3.13665 0.00023 0.00358 -0.00332 0.00037 3.13702 D34 -3.13915 0.00003 -0.00206 0.00122 -0.00097 -3.14012 D35 0.00095 0.00000 -0.00100 -0.00050 -0.00142 -0.00047 D36 -0.00285 -0.00001 0.00415 0.00101 0.00536 0.00251 D37 3.14010 0.00019 0.00141 -0.00131 0.00048 3.14058 D38 3.14019 0.00003 0.00314 0.00269 0.00583 -3.13716 D39 -0.00004 0.00022 0.00040 0.00037 0.00095 0.00091 D40 -2.81834 0.00063 -0.00253 -0.10842 -0.11079 -2.92913 D41 0.47623 0.00053 0.02454 -0.05748 -0.03283 0.44340 D42 1.38289 0.00200 -0.04932 -0.11755 -0.16697 1.21592 D43 -1.60573 0.00189 -0.02225 -0.06661 -0.08901 -1.69474 D44 -0.65635 -0.00138 -0.01612 -0.10927 -0.12537 -0.78172 D45 2.63822 -0.00149 0.01095 -0.05833 -0.04741 2.59081 Item Value Threshold Converged? Maximum Force 0.130218 0.000450 NO RMS Force 0.027000 0.000300 NO Maximum Displacement 0.745533 0.001800 NO RMS Displacement 0.236207 0.001200 NO Predicted change in Energy=-3.522221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158816 0.161347 0.078960 2 6 0 -0.113104 0.069764 1.594382 3 6 0 1.115481 -0.164843 2.230066 4 6 0 1.215541 -0.208259 3.618601 5 6 0 0.079314 -0.023921 4.408262 6 6 0 -1.149648 0.204885 3.792741 7 6 0 -1.243641 0.252545 2.400160 8 1 0 -2.212914 0.431348 1.944766 9 1 0 -2.043039 0.345818 4.395714 10 1 0 0.152114 -0.062344 5.491812 11 1 0 2.179510 -0.394822 4.085122 12 1 0 2.005348 -0.317843 1.622845 13 6 0 -1.493785 -0.205960 -0.590373 14 6 0 -1.408832 -0.253962 -2.078005 15 1 0 -2.312207 -0.305432 -2.676561 16 1 0 -0.464979 -0.452112 -2.576456 17 1 0 -1.841758 -1.175355 -0.183793 18 1 0 -2.276464 0.511369 -0.298749 19 1 0 0.115755 1.181354 -0.231228 20 1 0 0.630737 -0.483560 -0.330933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518875 0.000000 3 C 2.521407 1.403052 0.000000 4 C 3.815040 2.437223 1.392813 0.000000 5 C 4.339803 2.822007 2.416204 1.395907 0.000000 6 C 3.843932 2.434227 2.776592 2.407307 1.393401 7 C 2.563813 1.400286 2.401792 2.782896 2.420561 8 H 2.788091 2.159332 3.393384 3.868478 3.395643 9 H 4.713671 3.412963 3.863556 3.395475 2.154356 10 H 5.426388 3.908677 3.402583 2.158955 1.086672 11 H 4.671876 3.416973 2.150879 1.087053 2.157037 12 H 2.701261 2.153808 1.088112 2.149150 3.399197 13 C 1.537876 2.599127 3.842504 5.005589 5.243485 14 C 2.527354 3.907703 4.993954 6.272220 6.658766 15 H 3.528154 4.818483 5.986969 7.216891 7.482870 16 H 2.742498 4.218063 5.067842 6.423577 7.018966 17 H 2.165203 2.774973 3.948812 4.973988 5.109138 18 H 2.179360 2.908451 4.284561 5.296942 5.290764 19 H 1.100918 2.149619 2.978199 4.238129 4.793630 20 H 1.098777 2.136892 2.625885 4.002076 4.793256 6 7 8 9 10 6 C 0.000000 7 C 1.396562 0.000000 8 H 2.144022 1.085746 0.000000 9 H 1.087009 2.151737 2.458316 0.000000 10 H 2.157043 3.406699 4.291692 2.487313 0.000000 11 H 3.395354 3.869902 4.955509 4.298249 2.489911 12 H 3.864672 3.389025 4.296353 4.951635 4.297518 13 C 4.415757 3.035801 2.711132 5.046504 6.302585 14 C 5.894351 4.509746 4.159193 6.532304 7.731455 15 H 6.592711 5.217880 4.680744 7.107296 8.535472 16 H 6.439494 5.086213 4.927192 7.192921 8.101214 17 H 4.265783 3.012218 2.692585 4.829738 6.117746 18 H 4.254872 2.901349 2.245842 4.703178 6.305374 19 H 4.329788 3.104005 3.274166 5.173694 5.856731 20 H 4.544053 3.393231 3.755292 5.493464 5.857548 11 12 13 14 15 11 H 0.000000 12 H 2.469628 0.000000 13 C 5.948867 4.141834 0.000000 14 C 7.133034 5.035573 1.490829 0.000000 15 H 8.118120 6.093138 2.243187 1.084899 0.000000 16 H 7.167512 4.873877 2.250235 1.085622 1.855744 17 H 5.916373 4.335838 1.107302 2.150448 2.681787 18 H 6.316266 4.765924 1.100995 2.122326 2.514444 19 H 5.037290 3.042325 2.155051 2.791968 3.753024 20 H 4.680610 2.394633 2.158232 2.695333 3.767575 16 17 18 19 20 16 H 0.000000 17 H 2.853670 0.000000 18 H 3.065570 1.745629 0.000000 19 H 2.916429 3.064015 2.485186 0.000000 20 H 2.498791 2.571665 3.072904 1.745590 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398694 -0.594921 -0.297259 2 6 0 0.070462 -0.250260 -0.124708 3 6 0 1.005797 -1.286731 0.014696 4 6 0 2.368626 -1.021897 0.126448 5 6 0 2.829318 0.295675 0.108513 6 6 0 1.913143 1.337138 -0.023941 7 6 0 0.548160 1.065926 -0.140779 8 1 0 -0.145514 1.895045 -0.241886 9 1 0 2.258010 2.367929 -0.035086 10 1 0 3.891269 0.506866 0.200789 11 1 0 3.071384 -1.843915 0.236455 12 1 0 0.655570 -2.316677 0.037949 13 6 0 -2.411098 0.464121 0.170214 14 6 0 -3.822194 -0.014674 0.124023 15 1 0 -4.642235 0.686690 0.236393 16 1 0 -4.054408 -1.072949 0.192604 17 1 0 -2.138864 0.790979 1.192551 18 1 0 -2.320918 1.374340 -0.442615 19 1 0 -1.596428 -0.820180 -1.356589 20 1 0 -1.598982 -1.534398 0.236198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6853928 0.8694243 0.7466781 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2159541763 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.61D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999901 -0.013667 -0.000146 0.003257 Ang= -1.61 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999329 -0.028548 -0.000056 0.022935 Ang= -4.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519209313 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008005 0.000481882 -0.000710881 2 6 0.000511232 0.000891772 -0.000548156 3 6 0.000017325 -0.000314787 -0.000774392 4 6 0.000461994 -0.000460659 0.000718144 5 6 0.000297059 -0.000018065 0.000741819 6 6 -0.000721172 -0.000031463 0.000054223 7 6 -0.000513922 -0.000099402 -0.000094468 8 1 -0.000245107 0.000276360 -0.000335251 9 1 -0.000099946 0.000052466 0.000055310 10 1 -0.000004416 0.000035189 0.000079000 11 1 0.000095259 0.000054311 -0.000005624 12 1 0.000135091 0.000133211 -0.000059658 13 6 -0.000991454 0.000570639 0.001601149 14 6 -0.000094985 -0.001511626 0.000624309 15 1 -0.000363019 0.000543329 -0.000625447 16 1 0.000476255 0.000154567 -0.000331177 17 1 0.000639782 -0.000109588 -0.000983010 18 1 0.000377676 -0.000115727 0.000329894 19 1 -0.000455312 -0.000133599 0.000290174 20 1 -0.000530345 -0.000398809 -0.000025960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601149 RMS 0.000526913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140384 RMS 0.000352275 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 DE= -5.28D-05 DEPred=-3.52D-03 R= 1.50D-02 Trust test= 1.50D-02 RLast= 7.87D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00202 0.00506 0.01048 0.01384 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01776 0.02116 0.03572 0.03878 Eigenvalues --- 0.05093 0.05251 0.07477 0.10192 0.12131 Eigenvalues --- 0.13479 0.14808 0.15899 0.15998 0.16001 Eigenvalues --- 0.16038 0.16087 0.16196 0.21416 0.21995 Eigenvalues --- 0.22020 0.23056 0.23763 0.24035 0.28753 Eigenvalues --- 0.30359 0.33739 0.34668 0.34733 0.34777 Eigenvalues --- 0.34812 0.34813 0.34824 0.34836 0.34868 Eigenvalues --- 0.35124 0.36310 0.37631 0.38506 0.41499 Eigenvalues --- 0.42013 0.42205 0.56626 0.94836 RFO step: Lambda=-8.98784525D-05 EMin= 2.83983685D-08 Quartic linear search produced a step of 0.20465. Iteration 1 RMS(Cart)= 0.11195768 RMS(Int)= 0.01682719 Iteration 2 RMS(Cart)= 0.03842063 RMS(Int)= 0.00052360 Iteration 3 RMS(Cart)= 0.00074154 RMS(Int)= 0.00002082 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87026 -0.00020 -0.00066 -0.00275 -0.00342 2.86684 R2 2.90616 -0.00019 0.00139 0.00802 0.00940 2.91557 R3 2.08043 -0.00032 0.00042 0.00044 0.00086 2.08129 R4 2.07639 -0.00014 -0.00022 -0.00110 -0.00132 2.07507 R5 2.65138 0.00032 -0.00066 -0.00393 -0.00458 2.64680 R6 2.64616 0.00064 0.00003 -0.00085 -0.00081 2.64535 R7 2.63204 0.00112 -0.00017 -0.00066 -0.00083 2.63121 R8 2.05623 0.00013 -0.00018 -0.00066 -0.00084 2.05539 R9 2.63788 0.00071 -0.00082 -0.00393 -0.00475 2.63313 R10 2.05423 0.00007 -0.00006 -0.00030 -0.00035 2.05388 R11 2.63315 0.00097 -0.00011 -0.00053 -0.00064 2.63250 R12 2.05351 0.00008 -0.00006 -0.00032 -0.00037 2.05314 R13 2.63912 0.00053 -0.00084 -0.00427 -0.00511 2.63401 R14 2.05415 0.00012 -0.00008 -0.00027 -0.00035 2.05380 R15 2.05176 0.00040 0.00003 0.00080 0.00083 2.05259 R16 2.81726 0.00036 -0.00044 -0.00084 -0.00128 2.81598 R17 2.09250 -0.00047 0.00024 -0.00071 -0.00047 2.09203 R18 2.08058 -0.00026 0.00049 0.00098 0.00146 2.08204 R19 2.05016 0.00062 -0.00032 -0.00015 -0.00047 2.04969 R20 2.05153 0.00054 -0.00040 -0.00062 -0.00101 2.05051 A1 2.03305 -0.00114 -0.00046 -0.00302 -0.00348 2.02957 A2 1.90654 0.00016 0.00097 0.00304 0.00401 1.91055 A3 1.89144 0.00071 -0.00049 -0.00105 -0.00154 1.88990 A4 1.89142 0.00044 -0.00012 0.00002 -0.00009 1.89133 A5 1.89782 -0.00022 0.00062 0.00014 0.00076 1.89857 A6 1.83327 0.00018 -0.00055 0.00129 0.00074 1.83401 A7 2.08114 0.00080 0.00136 0.00496 0.00627 2.08741 A8 2.14357 -0.00096 -0.00127 -0.00482 -0.00613 2.13744 A9 2.05791 0.00017 -0.00018 -0.00037 -0.00057 2.05734 A10 2.11741 -0.00010 0.00009 0.00029 0.00038 2.11779 A11 2.07921 0.00006 -0.00007 -0.00004 -0.00011 2.07909 A12 2.08656 0.00004 -0.00002 -0.00025 -0.00027 2.08630 A13 2.09598 -0.00003 0.00001 -0.00011 -0.00010 2.09587 A14 2.09082 -0.00003 0.00004 -0.00007 -0.00004 2.09078 A15 2.09635 0.00006 -0.00005 0.00015 0.00010 2.09645 A16 2.08255 -0.00005 0.00001 -0.00016 -0.00015 2.08240 A17 2.10003 0.00004 -0.00006 -0.00012 -0.00019 2.09985 A18 2.10060 0.00001 0.00005 0.00027 0.00032 2.10092 A19 2.10069 -0.00005 -0.00002 0.00005 0.00004 2.10073 A20 2.09571 0.00004 -0.00000 0.00005 0.00005 2.09576 A21 2.08678 0.00001 0.00002 -0.00011 -0.00009 2.08669 A22 2.11181 0.00005 0.00009 0.00027 0.00037 2.11218 A23 2.09543 -0.00022 0.00000 0.00003 0.00003 2.09545 A24 2.07594 0.00017 -0.00010 -0.00030 -0.00040 2.07555 A25 1.97417 -0.00005 0.00073 0.00040 0.00111 1.97528 A26 1.89872 0.00028 -0.00058 -0.00207 -0.00268 1.89603 A27 1.92431 -0.00035 0.00039 0.00182 0.00222 1.92653 A28 1.93490 -0.00058 0.00282 0.00549 0.00832 1.94322 A29 1.90265 0.00045 -0.00162 -0.00347 -0.00508 1.89756 A30 1.82320 0.00026 -0.00192 -0.00233 -0.00423 1.81897 A31 2.09973 0.00041 -0.00227 -0.00370 -0.00606 2.09367 A32 2.11014 -0.00006 -0.00062 -0.00010 -0.00080 2.10934 A33 2.05101 -0.00024 0.00107 0.00447 0.00545 2.05646 D1 2.68076 -0.00040 -0.05798 -0.20016 -0.25813 2.42263 D2 -0.49781 -0.00017 -0.06244 -0.20780 -0.27024 -0.76804 D3 -1.45309 -0.00053 -0.05767 -0.19986 -0.25754 -1.71062 D4 1.65153 -0.00030 -0.06214 -0.20750 -0.26964 1.38189 D5 0.53520 0.00014 -0.05808 -0.19733 -0.25540 0.27980 D6 -2.64337 0.00037 -0.06254 -0.20496 -0.26751 -2.91088 D7 -3.01744 0.00011 0.01364 0.04106 0.05471 -2.96273 D8 -0.85928 -0.00047 0.01734 0.04689 0.06423 -0.79505 D9 1.13037 -0.00019 0.01494 0.04394 0.05888 1.18925 D10 1.10859 0.00037 0.01278 0.03919 0.05197 1.16056 D11 -3.01643 -0.00021 0.01648 0.04501 0.06149 -2.95495 D12 -1.02678 0.00007 0.01407 0.04206 0.05614 -0.97064 D13 -0.87519 0.00004 0.01316 0.03759 0.05076 -0.82443 D14 1.28297 -0.00053 0.01686 0.04342 0.06028 1.34325 D15 -3.01057 -0.00025 0.01446 0.04047 0.05493 -2.95564 D16 3.10022 0.00024 -0.00528 -0.01255 -0.01788 3.08234 D17 -0.04395 0.00023 -0.00551 -0.01279 -0.01835 -0.06230 D18 -0.00621 0.00004 -0.00102 -0.00518 -0.00620 -0.01241 D19 3.13281 0.00003 -0.00125 -0.00543 -0.00666 3.12614 D20 -3.10321 -0.00024 0.00484 0.01109 0.01587 -3.08734 D21 0.04195 -0.00030 0.00527 0.01187 0.01710 0.05904 D22 0.00187 -0.00000 0.00044 0.00366 0.00410 0.00598 D23 -3.13616 -0.00006 0.00088 0.00443 0.00533 -3.13083 D24 0.00618 -0.00007 0.00092 0.00328 0.00419 0.01037 D25 3.13839 0.00002 -0.00032 0.00013 -0.00019 3.13820 D26 -3.13283 -0.00005 0.00116 0.00352 0.00466 -3.12817 D27 -0.00062 0.00003 -0.00009 0.00038 0.00028 -0.00034 D28 -0.00164 0.00004 -0.00022 0.00028 0.00007 -0.00158 D29 3.13585 0.00007 -0.00080 -0.00222 -0.00301 3.13284 D30 -3.13382 -0.00004 0.00103 0.00343 0.00446 -3.12936 D31 0.00367 -0.00002 0.00045 0.00094 0.00138 0.00505 D32 -0.00263 -0.00000 -0.00035 -0.00177 -0.00212 -0.00475 D33 3.13702 0.00002 -0.00066 -0.00278 -0.00344 3.13358 D34 -3.14012 -0.00002 0.00022 0.00073 0.00096 -3.13916 D35 -0.00047 0.00000 -0.00008 -0.00028 -0.00036 -0.00083 D36 0.00251 -0.00002 0.00024 -0.00025 -0.00002 0.00249 D37 3.14058 0.00004 -0.00019 -0.00102 -0.00123 3.13935 D38 -3.13716 -0.00005 0.00055 0.00075 0.00130 -3.13586 D39 0.00091 0.00001 0.00011 -0.00001 0.00009 0.00100 D40 -2.92913 0.00037 -0.02215 -0.04155 -0.06368 -2.99281 D41 0.44340 -0.00015 -0.01178 -0.04557 -0.05734 0.38605 D42 1.21592 0.00048 -0.02399 -0.04324 -0.06725 1.14867 D43 -1.69474 -0.00004 -0.01362 -0.04726 -0.06092 -1.75565 D44 -0.78172 0.00022 -0.02233 -0.04147 -0.06379 -0.84551 D45 2.59081 -0.00030 -0.01196 -0.04550 -0.05745 2.53336 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.522691 0.001800 NO RMS Displacement 0.147002 0.001200 NO Predicted change in Energy=-7.057568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208101 0.277096 0.090851 2 6 0 -0.141355 0.123307 1.598626 3 6 0 1.068320 -0.239738 2.204135 4 6 0 1.188741 -0.323072 3.588787 5 6 0 0.090116 -0.054961 4.402842 6 6 0 -1.123354 0.297537 3.816450 7 6 0 -1.236303 0.386798 2.430048 8 1 0 -2.194104 0.661521 1.997676 9 1 0 -1.990232 0.502015 4.439263 10 1 0 0.177762 -0.126790 5.483391 11 1 0 2.138683 -0.610338 4.031922 12 1 0 1.928248 -0.463125 1.576728 13 6 0 -1.470106 -0.282751 -0.597850 14 6 0 -1.360984 -0.317173 -2.083600 15 1 0 -2.230616 -0.558791 -2.685123 16 1 0 -0.391257 -0.321573 -2.570447 17 1 0 -1.681162 -1.288450 -0.186032 18 1 0 -2.354403 0.313722 -0.321921 19 1 0 -0.111557 1.341748 -0.174136 20 1 0 0.676278 -0.206964 -0.344276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517067 0.000000 3 C 2.522368 1.400628 0.000000 4 C 3.814044 2.434985 1.392375 0.000000 5 C 4.335028 2.819395 2.413574 1.393394 0.000000 6 C 3.836431 2.431753 2.773384 2.404739 1.393061 7 C 2.557553 1.399857 2.398932 2.779826 2.417945 8 H 2.779923 2.159326 3.390915 3.865838 3.393499 9 H 4.704813 3.410422 3.860147 3.392632 2.153926 10 H 5.421393 3.905864 3.399907 2.156416 1.086474 11 H 4.671935 3.414343 2.150308 1.086866 2.154681 12 H 2.705503 2.151195 1.087666 2.148224 3.395917 13 C 1.542853 2.599032 3.781082 4.959740 5.243387 14 C 2.531903 3.903884 4.928711 6.219093 6.651946 15 H 3.534870 4.814642 5.906744 7.149092 7.475219 16 H 2.733945 4.200183 4.993365 6.358660 6.994967 17 H 2.167373 2.747557 3.791088 4.839169 5.071162 18 H 2.185940 2.936381 4.289791 5.315356 5.332446 19 H 1.101373 2.151319 3.090207 4.315321 4.789593 20 H 1.098078 2.133653 2.578599 3.968008 4.785585 6 7 8 9 10 6 C 0.000000 7 C 1.393857 0.000000 8 H 2.141713 1.086186 0.000000 9 H 1.086823 2.149100 2.455271 0.000000 10 H 2.156767 3.403859 4.289218 2.487126 0.000000 11 H 3.392867 3.866627 4.952658 4.295485 2.487125 12 H 3.860989 3.385987 4.293694 4.947736 4.294105 13 C 4.465761 3.109843 2.855271 5.124343 6.302482 14 C 5.936745 4.569917 4.278872 6.604148 7.724205 15 H 6.650548 5.296014 4.839328 7.206939 8.527105 16 H 6.458461 5.120628 5.008440 7.236784 8.076263 17 H 4.341241 3.138189 2.972218 4.969370 6.078438 18 H 4.317622 2.971332 2.350997 4.778801 6.348822 19 H 4.247221 2.993118 3.084878 5.051536 5.852172 20 H 4.561232 3.421606 3.805009 5.522243 5.849500 11 12 13 14 15 11 H 0.000000 12 H 2.468589 0.000000 13 C 5.879239 4.038581 0.000000 14 C 7.052179 4.923247 1.490150 0.000000 15 H 8.013247 5.955559 2.238589 1.084651 0.000000 16 H 7.076387 4.753862 2.248680 1.085085 1.858135 17 H 5.730810 4.100771 1.107054 2.155611 2.660782 18 H 6.324369 4.748627 1.101770 2.118591 2.522167 19 H 5.154138 3.237885 2.159672 2.821195 3.795723 20 H 4.631679 2.307229 2.162639 2.681013 3.748784 16 17 18 19 20 16 H 0.000000 17 H 2.878218 0.000000 18 H 3.051788 1.743180 0.000000 19 H 2.930388 3.062963 2.471646 0.000000 20 H 2.471559 2.598495 3.075165 1.745892 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401782 -0.490779 -0.438301 2 6 0 0.067150 -0.208037 -0.185735 3 6 0 0.952388 -1.274669 0.015283 4 6 0 2.318302 -1.060891 0.180468 5 6 0 2.829942 0.235010 0.160202 6 6 0 1.961878 1.308098 -0.028388 7 6 0 0.596372 1.087839 -0.200774 8 1 0 -0.059470 1.941762 -0.343911 9 1 0 2.346523 2.324525 -0.038877 10 1 0 3.894037 0.406638 0.296843 11 1 0 2.982144 -1.906918 0.338046 12 1 0 0.560955 -2.289017 0.045177 13 6 0 -2.408306 0.439133 0.270619 14 6 0 -3.816324 -0.039395 0.175518 15 1 0 -4.628233 0.595829 0.512806 16 1 0 -4.037228 -1.084041 -0.017680 17 1 0 -2.094766 0.561386 1.325283 18 1 0 -2.351524 1.456580 -0.148277 19 1 0 -1.601204 -0.457013 -1.520942 20 1 0 -1.608964 -1.527578 -0.141823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6382738 0.8671611 0.7520938 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.2367157049 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.58D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999788 -0.019781 0.000207 0.005627 Ang= -2.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519272943 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201704 0.000983933 -0.001741789 2 6 0.000819349 0.001529828 -0.001692051 3 6 0.000936212 -0.000602377 -0.001547782 4 6 0.001416405 -0.001459237 0.001320371 5 6 0.000405954 -0.000211610 0.001923852 6 6 -0.001936888 -0.000035394 0.000899255 7 6 -0.001954047 0.000187339 -0.000702757 8 1 -0.000262134 0.000741257 -0.000858813 9 1 -0.000163970 0.000167603 0.000212215 10 1 -0.000030066 0.000180666 0.000254333 11 1 0.000270216 0.000109321 0.000033239 12 1 0.000399960 0.000414749 -0.000129584 13 6 -0.000533668 0.001043619 0.003119340 14 6 0.000093853 -0.002167997 0.001312696 15 1 -0.000400865 0.000624088 -0.001235046 16 1 0.000470656 0.000231311 -0.000843593 17 1 0.000866103 -0.000262490 -0.001827173 18 1 0.000637392 -0.000082355 0.001293875 19 1 -0.000573174 -0.000567901 0.000450776 20 1 -0.000662993 -0.000824353 -0.000241367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119340 RMS 0.001025627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082197 RMS 0.000896015 Search for a local minimum. Step number 15 out of a maximum of 108 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 14 15 DE= -6.36D-05 DEPred=-7.06D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 7.1352D-01 2.0562D+00 Trust test= 9.02D-01 RLast= 6.85D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00046 0.00430 0.00543 0.01229 Eigenvalues --- 0.01759 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01783 0.02105 0.03438 0.03705 Eigenvalues --- 0.04493 0.05122 0.07476 0.10075 0.12197 Eigenvalues --- 0.13366 0.14397 0.15848 0.15998 0.16000 Eigenvalues --- 0.16038 0.16068 0.16182 0.21743 0.21995 Eigenvalues --- 0.22026 0.23079 0.23758 0.24169 0.29003 Eigenvalues --- 0.30231 0.33895 0.34522 0.34731 0.34808 Eigenvalues --- 0.34812 0.34815 0.34831 0.34836 0.34911 Eigenvalues --- 0.34966 0.36315 0.37853 0.38551 0.41504 Eigenvalues --- 0.42016 0.42118 0.56329 1.00331 Eigenvalue 1 is 1.70D-06 Eigenvector: D1 D3 D5 D2 D4 1 -0.41490 -0.41391 -0.38005 -0.37161 -0.37061 D6 D42 D44 D40 R2 1 -0.33676 0.19169 0.16214 0.15546 0.06518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-8.83174164D-04. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 Iteration 1 RMS(Cart)= 0.12582578 RMS(Int)= 0.10398253 Iteration 2 RMS(Cart)= 0.11922184 RMS(Int)= 0.05050970 Iteration 3 RMS(Cart)= 0.10949545 RMS(Int)= 0.00506610 Iteration 4 RMS(Cart)= 0.00687298 RMS(Int)= 0.00084608 Iteration 5 RMS(Cart)= 0.00002425 RMS(Int)= 0.00084596 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86684 -0.00039 0.01025 -0.01201 -0.00176 2.86508 R2 2.91557 -0.00151 -0.02821 0.05826 0.03005 2.94561 R3 2.08129 -0.00071 -0.00258 -0.00520 -0.00777 2.07352 R4 2.07507 -0.00007 0.00396 -0.00186 0.00211 2.07717 R5 2.64680 0.00169 0.01375 -0.02036 -0.00653 2.64027 R6 2.64535 0.00195 0.00243 -0.00583 -0.00331 2.64203 R7 2.63121 0.00270 0.00249 -0.00369 -0.00120 2.63001 R8 2.05539 0.00031 0.00253 -0.00251 0.00002 2.05541 R9 2.63313 0.00235 0.01424 -0.01773 -0.00357 2.62957 R10 2.05388 0.00022 0.00106 -0.00166 -0.00060 2.05328 R11 2.63250 0.00246 0.00193 -0.00315 -0.00130 2.63120 R12 2.05314 0.00024 0.00112 -0.00183 -0.00070 2.05243 R13 2.63401 0.00199 0.01534 -0.01947 -0.00414 2.62987 R14 2.05380 0.00028 0.00105 -0.00116 -0.00011 2.05369 R15 2.05259 0.00076 -0.00250 0.00463 0.00213 2.05473 R16 2.81598 0.00081 0.00385 -0.00197 0.00188 2.81785 R17 2.09203 -0.00061 0.00141 -0.00887 -0.00746 2.08457 R18 2.08204 -0.00023 -0.00439 -0.00134 -0.00574 2.07631 R19 2.04969 0.00087 0.00140 0.00073 0.00213 2.05182 R20 2.05051 0.00080 0.00304 -0.00015 0.00289 2.05340 A1 2.02957 -0.00308 0.01043 -0.00997 0.00042 2.03000 A2 1.91055 0.00045 -0.01204 0.00455 -0.00750 1.90305 A3 1.88990 0.00179 0.00463 -0.00006 0.00448 1.89438 A4 1.89133 0.00110 0.00027 0.00751 0.00781 1.89914 A5 1.89857 -0.00007 -0.00227 -0.02186 -0.02411 1.87447 A6 1.83401 0.00009 -0.00222 0.02314 0.02099 1.85501 A7 2.08741 0.00215 -0.01881 0.01394 -0.00559 2.08182 A8 2.13744 -0.00265 0.01838 -0.00995 0.00770 2.14514 A9 2.05734 0.00052 0.00172 -0.00267 -0.00127 2.05607 A10 2.11779 -0.00040 -0.00114 0.00295 0.00200 2.11979 A11 2.07909 0.00024 0.00034 -0.00071 -0.00047 2.07862 A12 2.08630 0.00016 0.00080 -0.00223 -0.00152 2.08477 A13 2.09587 -0.00002 0.00031 -0.00053 -0.00020 2.09567 A14 2.09078 -0.00006 0.00011 -0.00139 -0.00129 2.08949 A15 2.09645 0.00009 -0.00029 0.00189 0.00157 2.09803 A16 2.08240 0.00010 0.00045 -0.00282 -0.00244 2.07996 A17 2.09985 0.00005 0.00056 -0.00098 -0.00038 2.09946 A18 2.10092 -0.00015 -0.00096 0.00373 0.00280 2.10372 A19 2.10073 -0.00024 -0.00011 0.00171 0.00161 2.10234 A20 2.09576 0.00006 -0.00015 0.00175 0.00160 2.09736 A21 2.08669 0.00017 0.00027 -0.00347 -0.00320 2.08348 A22 2.11218 0.00005 -0.00110 0.00116 0.00022 2.11239 A23 2.09545 -0.00067 -0.00008 0.00455 0.00436 2.09982 A24 2.07555 0.00063 0.00120 -0.00568 -0.00459 2.07096 A25 1.97528 0.00029 -0.00334 -0.01544 -0.01918 1.95611 A26 1.89603 0.00070 0.00805 -0.02186 -0.01450 1.88153 A27 1.92653 -0.00117 -0.00665 0.00983 0.00334 1.92986 A28 1.94322 -0.00128 -0.02495 0.00149 -0.02413 1.91909 A29 1.89756 0.00106 0.01525 0.01100 0.02638 1.92395 A30 1.81897 0.00038 0.01269 0.01800 0.03086 1.84983 A31 2.09367 0.00089 0.01817 0.00044 0.01388 2.10755 A32 2.10934 0.00020 0.00241 -0.01247 -0.01479 2.09455 A33 2.05646 -0.00092 -0.01636 0.04457 0.02348 2.07994 D1 2.42263 -0.00059 0.77439 -0.22064 0.55369 2.97632 D2 -0.76804 -0.00011 0.81071 -0.18835 0.62237 -0.14568 D3 -1.71062 -0.00104 0.77261 -0.21426 0.55832 -1.15231 D4 1.38189 -0.00055 0.80893 -0.18197 0.62699 2.00888 D5 0.27980 0.00026 0.76621 -0.18460 0.58161 0.86141 D6 -2.91088 0.00074 0.80253 -0.15230 0.65029 -2.26059 D7 -2.96273 -0.00008 -0.16413 0.04927 -0.11502 -3.07775 D8 -0.79505 -0.00102 -0.19269 0.02410 -0.16848 -0.96353 D9 1.18925 -0.00080 -0.17664 0.03866 -0.13802 1.05123 D10 1.16056 0.00066 -0.15591 0.04436 -0.11171 1.04885 D11 -2.95495 -0.00027 -0.18446 0.01918 -0.16516 -3.12011 D12 -0.97064 -0.00005 -0.16841 0.03374 -0.13471 -1.10535 D13 -0.82443 0.00002 -0.15228 0.02450 -0.12785 -0.95229 D14 1.34325 -0.00091 -0.18084 -0.00068 -0.18131 1.16193 D15 -2.95564 -0.00069 -0.16479 0.01389 -0.15086 -3.10649 D16 3.08234 0.00062 0.05364 0.00662 0.06010 -3.14075 D17 -0.06230 0.00058 0.05504 0.00940 0.06430 0.00200 D18 -0.01241 0.00025 0.01859 -0.02396 -0.00535 -0.01776 D19 3.12614 0.00021 0.01999 -0.02118 -0.00114 3.12500 D20 -3.08734 -0.00065 -0.04762 -0.00823 -0.05595 3.13990 D21 0.05904 -0.00076 -0.05129 -0.01560 -0.06698 -0.00794 D22 0.00598 -0.00013 -0.01231 0.02398 0.01165 0.01763 D23 -3.13083 -0.00024 -0.01598 0.01661 0.00062 -3.13021 D24 0.01037 -0.00023 -0.01258 0.00896 -0.00366 0.00671 D25 3.13820 0.00003 0.00056 0.00699 0.00753 -3.13745 D26 -3.12817 -0.00019 -0.01399 0.00617 -0.00788 -3.13604 D27 -0.00034 0.00007 -0.00085 0.00420 0.00331 0.00298 D28 -0.00158 0.00008 -0.00020 0.00667 0.00648 0.00490 D29 3.13284 0.00022 0.00903 -0.00532 0.00373 3.13657 D30 -3.12936 -0.00018 -0.01338 0.00867 -0.00474 -3.13411 D31 0.00505 -0.00004 -0.00415 -0.00332 -0.00750 -0.00244 D32 -0.00475 0.00003 0.00635 -0.00657 -0.00022 -0.00497 D33 3.13358 0.00013 0.01033 -0.01008 0.00024 3.13381 D34 -3.13916 -0.00012 -0.00289 0.00544 0.00255 -3.13661 D35 -0.00083 -0.00001 0.00109 0.00193 0.00301 0.00218 D36 0.00249 0.00000 0.00006 -0.00910 -0.00905 -0.00656 D37 3.13935 0.00010 0.00369 -0.00179 0.00183 3.14118 D38 -3.13586 -0.00010 -0.00390 -0.00562 -0.00951 3.13782 D39 0.00100 -0.00000 -0.00028 0.00169 0.00137 0.00237 D40 -2.99281 0.00073 0.19104 0.15509 0.34643 -2.64638 D41 0.38605 0.00002 0.17203 -0.01117 0.16103 0.54708 D42 1.14867 0.00058 0.20175 0.19412 0.39571 1.54438 D43 -1.75565 -0.00014 0.18275 0.02786 0.21031 -1.54535 D44 -0.84551 0.00021 0.19137 0.16522 0.35665 -0.48885 D45 2.53336 -0.00050 0.17236 -0.00104 0.17125 2.70461 Item Value Threshold Converged? Maximum Force 0.003082 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 1.326936 0.001800 NO RMS Displacement 0.334967 0.001200 NO Predicted change in Energy=-5.562834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122704 0.015968 0.075532 2 6 0 -0.086638 0.023175 1.591223 3 6 0 1.145118 -0.056767 2.245804 4 6 0 1.230830 -0.054758 3.634901 5 6 0 0.074117 0.020014 4.404783 6 6 0 -1.162143 0.086334 3.767633 7 6 0 -1.240628 0.083955 2.378185 8 1 0 -2.221161 0.136347 1.911211 9 1 0 -2.076263 0.137890 4.353110 10 1 0 0.136610 0.017129 5.489081 11 1 0 2.203931 -0.114205 4.114615 12 1 0 2.055426 -0.120802 1.653960 13 6 0 -1.529445 -0.122572 -0.581427 14 6 0 -1.447928 -0.206835 -2.067953 15 1 0 -2.266331 0.143393 -2.689621 16 1 0 -0.583551 -0.666279 -2.539647 17 1 0 -2.001807 -1.034147 -0.178005 18 1 0 -2.178752 0.712088 -0.283164 19 1 0 0.353774 0.931010 -0.298160 20 1 0 0.492160 -0.820919 -0.284726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516137 0.000000 3 C 2.514507 1.397173 0.000000 4 C 3.808696 2.432780 1.391740 0.000000 5 C 4.333724 2.818151 2.411250 1.391508 0.000000 6 C 3.836273 2.428469 2.767651 2.400801 1.392371 7 C 2.560583 1.398105 2.393556 2.776091 2.416556 8 H 2.790650 2.161340 3.388375 3.863143 3.391127 9 H 4.704140 3.405846 3.854338 3.389661 2.154228 10 H 5.419756 3.904251 3.397262 2.154175 1.086101 11 H 4.663085 3.410732 2.148683 1.086547 2.153675 12 H 2.693398 2.147814 1.087677 2.146729 3.392998 13 C 1.558752 2.612152 3.892410 5.039954 5.239659 14 C 2.529899 3.910957 5.035366 6.302493 6.653149 15 H 3.501063 4.805323 6.003038 7.229729 7.471511 16 H 2.741715 4.217387 5.124485 6.464595 7.009182 17 H 2.167498 2.813533 4.090631 5.093859 5.140298 18 H 2.200131 2.892208 4.246755 5.250194 5.247021 19 H 1.097260 2.141937 2.841423 4.148486 4.798520 20 H 1.099193 2.136981 2.722842 4.061541 4.782617 6 7 8 9 10 6 C 0.000000 7 C 1.391665 0.000000 8 H 2.137832 1.087316 0.000000 9 H 1.086764 2.145116 2.446195 0.000000 10 H 2.157528 3.402781 4.286543 2.490345 0.000000 11 H 3.389847 3.862569 4.949667 4.294239 2.486005 12 H 3.855291 3.380887 4.292028 4.941982 4.290575 13 C 4.369540 2.980834 2.599760 4.971570 6.296532 14 C 5.849931 4.460457 4.068096 6.460936 7.724615 15 H 6.551230 5.170905 4.601059 7.045297 8.525328 16 H 6.378321 5.017936 4.810001 7.098238 8.089879 17 H 4.186714 2.891998 2.404786 4.680836 6.147672 18 H 4.223034 2.890918 2.269043 4.672820 6.258009 19 H 4.420651 3.228381 3.484695 5.307394 5.862976 20 H 4.470061 3.303400 3.619477 5.387545 5.845134 11 12 13 14 15 11 H 0.000000 12 H 2.465141 0.000000 13 C 5.999248 4.224720 0.000000 14 C 7.181142 5.112096 1.491142 0.000000 15 H 8.145380 6.133031 2.249049 1.085778 0.000000 16 H 7.235609 4.984785 2.241642 1.086615 1.873449 17 H 6.079565 4.544384 1.103107 2.136148 2.786537 18 H 6.263476 4.730160 1.098734 2.136351 2.474291 19 H 4.897769 2.795121 2.176416 2.770016 3.633782 20 H 4.773239 2.586980 2.159308 2.705724 3.784533 16 17 18 19 20 16 H 0.000000 17 H 2.779232 0.000000 18 H 3.088086 1.758324 0.000000 19 H 2.907606 3.070022 2.542014 0.000000 20 H 2.503145 2.505340 3.079592 1.757437 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389141 -0.668872 -0.119186 2 6 0 0.076428 -0.284280 -0.065651 3 6 0 1.045096 -1.289602 -0.009954 4 6 0 2.402766 -0.987903 0.041517 5 6 0 2.822562 0.338763 0.046353 6 6 0 1.868999 1.352527 0.005157 7 6 0 0.512990 1.043777 -0.046259 8 1 0 -0.206479 1.858434 -0.077150 9 1 0 2.178515 2.394232 0.015557 10 1 0 3.880977 0.578269 0.091159 11 1 0 3.132204 -1.792267 0.080282 12 1 0 0.728058 -2.330046 -0.008000 13 6 0 -2.414839 0.492550 0.050372 14 6 0 -3.821876 -0.000769 0.070094 15 1 0 -4.636485 0.630779 -0.271187 16 1 0 -4.047370 -0.984158 0.473617 17 1 0 -2.184267 1.010726 0.996509 18 1 0 -2.285598 1.240804 -0.743750 19 1 0 -1.589926 -1.182605 -1.067733 20 1 0 -1.587545 -1.401317 0.676041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7299830 0.8731156 0.7454810 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.6897889800 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.48D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999360 0.034315 -0.000019 -0.010116 Ang= 4.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.518585097 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009389429 -0.001774295 -0.003485288 2 6 -0.003704394 -0.002664242 -0.001559150 3 6 0.004739875 0.000622253 -0.000200955 4 6 0.003516870 -0.000004441 -0.000510452 5 6 -0.001745585 -0.000343313 0.002836993 6 6 -0.001699478 0.000071504 0.004193481 7 6 -0.003725435 0.001571542 -0.002990905 8 1 0.001281458 -0.000111897 0.000037564 9 1 -0.000128206 0.000011281 0.000502289 10 1 -0.000275474 0.000198266 0.000508616 11 1 0.000414045 -0.000105462 0.000202293 12 1 0.000681774 0.000053453 -0.000324359 13 6 0.010014718 0.000999567 0.002359085 14 6 0.000052005 0.002461257 0.001514257 15 1 0.001275683 -0.001351649 -0.001045681 16 1 -0.001607641 -0.000066212 -0.001580308 17 1 -0.001519079 -0.000686874 0.001405844 18 1 0.000352607 -0.000365256 -0.000042092 19 1 0.000361042 0.000325581 -0.001439722 20 1 0.001104645 0.001158936 -0.000381511 ------------------------------------------------------------------- Cartesian Forces: Max 0.010014718 RMS 0.002439920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008921881 RMS 0.001522956 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 6.88D-04 DEPred=-5.56D-05 R=-1.24D+01 Trust test=-1.24D+01 RLast= 1.70D+00 DXMaxT set to 3.57D-01 ITU= -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00170 0.00549 0.00892 0.01452 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01772 0.01786 0.02239 0.03743 0.04014 Eigenvalues --- 0.05019 0.05477 0.07710 0.10081 0.12653 Eigenvalues --- 0.13889 0.14549 0.15888 0.15998 0.16000 Eigenvalues --- 0.16039 0.16073 0.16171 0.21970 0.22016 Eigenvalues --- 0.22113 0.23343 0.23813 0.27586 0.28963 Eigenvalues --- 0.30329 0.34155 0.34520 0.34739 0.34812 Eigenvalues --- 0.34813 0.34830 0.34834 0.34867 0.34920 Eigenvalues --- 0.34973 0.36360 0.37861 0.38535 0.41551 Eigenvalues --- 0.42017 0.42327 0.59256 0.93503 RFO step: Lambda=-2.22082548D-04 EMin= 2.03846100D-07 Quartic linear search produced a step of -0.88475. Iteration 1 RMS(Cart)= 0.12507317 RMS(Int)= 0.13930584 Iteration 2 RMS(Cart)= 0.11909739 RMS(Int)= 0.08726669 Iteration 3 RMS(Cart)= 0.11361604 RMS(Int)= 0.03771343 Iteration 4 RMS(Cart)= 0.08574000 RMS(Int)= 0.00272365 Iteration 5 RMS(Cart)= 0.00366541 RMS(Int)= 0.00013430 Iteration 6 RMS(Cart)= 0.00000618 RMS(Int)= 0.00013427 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86508 0.00268 0.00156 -0.00161 -0.00006 2.86502 R2 2.94561 -0.00892 -0.02658 0.00036 -0.02622 2.91940 R3 2.07352 0.00092 0.00688 0.00035 0.00722 2.08074 R4 2.07717 -0.00014 -0.00186 -0.00130 -0.00316 2.07401 R5 2.64027 0.00550 0.00578 -0.00193 0.00385 2.64412 R6 2.64203 0.00323 0.00293 0.00026 0.00318 2.64522 R7 2.63001 0.00239 0.00106 0.00032 0.00138 2.63139 R8 2.05541 0.00074 -0.00002 -0.00015 -0.00017 2.05524 R9 2.62957 0.00489 0.00315 -0.00217 0.00098 2.63055 R10 2.05328 0.00047 0.00053 -0.00005 0.00049 2.05377 R11 2.63120 0.00212 0.00115 0.00032 0.00147 2.63267 R12 2.05243 0.00049 0.00062 -0.00008 0.00054 2.05298 R13 2.62987 0.00534 0.00367 -0.00253 0.00114 2.63100 R14 2.05369 0.00038 0.00010 -0.00008 0.00002 2.05371 R15 2.05473 -0.00118 -0.00189 0.00016 -0.00173 2.05300 R16 2.81785 0.00103 -0.00166 0.00025 -0.00141 2.81644 R17 2.08457 0.00173 0.00660 0.00042 0.00702 2.09159 R18 2.07631 -0.00050 0.00508 0.00089 0.00597 2.08227 R19 2.05182 -0.00080 -0.00188 -0.00061 -0.00249 2.04933 R20 2.05340 -0.00056 -0.00256 -0.00112 -0.00368 2.04972 A1 2.03000 0.00068 -0.00038 -0.00520 -0.00556 2.02444 A2 1.90305 0.00058 0.00664 0.00279 0.00941 1.91246 A3 1.89438 -0.00034 -0.00396 0.00164 -0.00226 1.89212 A4 1.89914 -0.00111 -0.00691 -0.00208 -0.00899 1.89015 A5 1.87447 0.00068 0.02133 0.00110 0.02244 1.89691 A6 1.85501 -0.00060 -0.01857 0.00240 -0.01617 1.83884 A7 2.08182 -0.00141 0.00495 0.00587 0.01084 2.09265 A8 2.14514 0.00137 -0.00682 -0.00596 -0.01275 2.13240 A9 2.05607 0.00005 0.00112 0.00013 0.00127 2.05734 A10 2.11979 -0.00036 -0.00177 -0.00033 -0.00210 2.11769 A11 2.07862 0.00028 0.00042 0.00042 0.00084 2.07947 A12 2.08477 0.00008 0.00135 -0.00009 0.00126 2.08603 A13 2.09567 0.00021 0.00018 0.00000 0.00018 2.09585 A14 2.08949 -0.00011 0.00114 -0.00003 0.00112 2.09060 A15 2.09803 -0.00010 -0.00139 0.00003 -0.00137 2.09666 A16 2.07996 0.00042 0.00216 0.00029 0.00245 2.08241 A17 2.09946 0.00012 0.00034 -0.00022 0.00012 2.09958 A18 2.10372 -0.00053 -0.00248 -0.00006 -0.00254 2.10118 A19 2.10234 -0.00027 -0.00142 -0.00030 -0.00172 2.10062 A20 2.09736 -0.00023 -0.00141 0.00001 -0.00141 2.09595 A21 2.08348 0.00050 0.00284 0.00030 0.00313 2.08662 A22 2.11239 -0.00004 -0.00019 0.00019 -0.00001 2.11238 A23 2.09982 -0.00051 -0.00386 -0.00106 -0.00492 2.09489 A24 2.07096 0.00055 0.00406 0.00088 0.00493 2.07589 A25 1.95611 0.00123 0.01697 0.00217 0.01909 1.97520 A26 1.88153 -0.00006 0.01283 -0.00340 0.00929 1.89082 A27 1.92986 -0.00068 -0.00295 -0.00226 -0.00523 1.92463 A28 1.91909 0.00019 0.02135 0.00742 0.02880 1.94789 A29 1.92395 -0.00051 -0.02334 -0.00140 -0.02469 1.89925 A30 1.84983 -0.00022 -0.02730 -0.00272 -0.02998 1.81985 A31 2.10755 0.00113 -0.01228 -0.00256 -0.01413 2.09342 A32 2.09455 0.00152 0.01309 -0.00063 0.01317 2.10772 A33 2.07994 -0.00269 -0.02077 0.00343 -0.01661 2.06333 D1 2.97632 0.00082 -0.48988 -0.21706 -0.70692 2.26941 D2 -0.14568 0.00021 -0.55064 -0.21976 -0.77038 -0.91605 D3 -1.15231 0.00031 -0.49397 -0.22140 -0.71538 -1.86768 D4 2.00888 -0.00030 -0.55473 -0.22410 -0.77884 1.23004 D5 0.86141 -0.00028 -0.51458 -0.21617 -0.73077 0.13064 D6 -2.26059 -0.00088 -0.57534 -0.21888 -0.79423 -3.05482 D7 -3.07775 -0.00043 0.10176 0.02696 0.12878 -2.94897 D8 -0.96353 0.00053 0.14906 0.03527 0.18432 -0.77921 D9 1.05123 -0.00014 0.12212 0.02889 0.15105 1.20228 D10 1.04885 -0.00079 0.09883 0.02877 0.12761 1.17646 D11 -3.12011 0.00016 0.14613 0.03707 0.18315 -2.93696 D12 -1.10535 -0.00050 0.11918 0.03069 0.14988 -0.95547 D13 -0.95229 0.00012 0.11312 0.02643 0.13955 -0.81274 D14 1.16193 0.00107 0.16042 0.03474 0.19510 1.35703 D15 -3.10649 0.00040 0.13347 0.02836 0.16182 -2.94467 D16 -3.14075 -0.00022 -0.05317 -0.00422 -0.05758 3.08485 D17 0.00200 -0.00027 -0.05689 -0.00341 -0.06045 -0.05845 D18 -0.01776 0.00037 0.00473 -0.00173 0.00302 -0.01474 D19 3.12500 0.00032 0.00101 -0.00092 0.00015 3.12515 D20 3.13990 0.00018 0.04950 0.00293 0.05224 -3.09104 D21 -0.00794 0.00033 0.05926 0.00568 0.06479 0.05685 D22 0.01763 -0.00040 -0.01031 0.00020 -0.01010 0.00753 D23 -3.13021 -0.00025 -0.00054 0.00296 0.00245 -3.12777 D24 0.00671 -0.00009 0.00323 0.00201 0.00521 0.01192 D25 -3.13745 -0.00012 -0.00667 0.00147 -0.00520 3.14054 D26 -3.13604 -0.00005 0.00697 0.00119 0.00809 -3.12796 D27 0.00298 -0.00007 -0.00293 0.00065 -0.00231 0.00066 D28 0.00490 -0.00016 -0.00573 -0.00070 -0.00641 -0.00151 D29 3.13657 0.00007 -0.00330 0.00045 -0.00284 3.13373 D30 -3.13411 -0.00013 0.00420 -0.00016 0.00402 -3.13008 D31 -0.00244 0.00009 0.00663 0.00099 0.00760 0.00516 D32 -0.00497 0.00012 0.00019 -0.00081 -0.00060 -0.00557 D33 3.13381 0.00016 -0.00021 -0.00049 -0.00072 3.13309 D34 -3.13661 -0.00010 -0.00226 -0.00196 -0.00420 -3.14081 D35 0.00218 -0.00006 -0.00266 -0.00164 -0.00432 -0.00214 D36 -0.00656 0.00016 0.00801 0.00107 0.00905 0.00248 D37 3.14118 0.00002 -0.00162 -0.00164 -0.00333 3.13785 D38 3.13782 0.00012 0.00842 0.00075 0.00917 -3.13620 D39 0.00237 -0.00002 -0.00121 -0.00195 -0.00321 -0.00084 D40 -2.64638 0.00005 -0.30650 -0.01609 -0.32257 -2.96895 D41 0.54708 0.00082 -0.14247 -0.02174 -0.16411 0.38297 D42 1.54438 -0.00079 -0.35010 -0.01823 -0.36848 1.17590 D43 -1.54535 -0.00003 -0.18607 -0.02389 -0.21001 -1.75536 D44 -0.48885 -0.00033 -0.31555 -0.01850 -0.33405 -0.82290 D45 2.70461 0.00043 -0.15151 -0.02415 -0.17559 2.52902 Item Value Threshold Converged? Maximum Force 0.008922 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 1.494053 0.001800 NO RMS Displacement 0.413557 0.001200 NO Predicted change in Energy=-2.010119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237963 0.332651 0.096605 2 6 0 -0.156619 0.157436 1.600353 3 6 0 1.035776 -0.278887 2.188233 4 6 0 1.164763 -0.386063 3.570566 5 6 0 0.090985 -0.070057 4.398143 6 6 0 -1.107427 0.354323 3.828423 7 6 0 -1.228049 0.467712 2.446034 8 1 0 -2.174241 0.797424 2.026185 9 1 0 -1.956306 0.596696 4.462253 10 1 0 0.185461 -0.159421 5.476720 11 1 0 2.102346 -0.728719 4.000301 12 1 0 1.876464 -0.540340 1.549690 13 6 0 -1.444503 -0.336311 -0.598666 14 6 0 -1.330188 -0.352412 -2.084583 15 1 0 -2.180431 -0.647225 -2.689749 16 1 0 -0.363115 -0.263264 -2.567620 17 1 0 -1.560962 -1.357423 -0.187783 18 1 0 -2.378765 0.176943 -0.319582 19 1 0 -0.248360 1.405769 -0.149749 20 1 0 0.685747 -0.058816 -0.348441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516106 0.000000 3 C 2.524143 1.399209 0.000000 4 C 3.814787 2.433759 1.392469 0.000000 5 C 4.332853 2.817923 2.412456 1.392028 0.000000 6 C 3.831828 2.430452 2.772093 2.403645 1.393151 7 C 2.553102 1.399790 2.397661 2.778318 2.416563 8 H 2.772809 2.159101 3.389531 3.864544 3.392633 9 H 4.699075 3.409149 3.858804 3.391459 2.154082 10 H 5.419139 3.904310 3.398743 2.154952 1.086388 11 H 4.673584 3.412908 2.150235 1.086806 2.153529 12 H 2.710050 2.150089 1.087589 2.148083 3.394523 13 C 1.544878 2.595788 3.731204 4.918662 5.234187 14 C 2.533742 3.900765 4.884685 6.181151 6.642680 15 H 3.535125 4.811265 5.854431 7.102821 7.465297 16 H 2.732924 4.194238 4.957346 6.326676 6.983222 17 H 2.165076 2.732107 3.681269 4.743238 5.041524 18 H 2.186434 2.936744 4.260987 5.292147 5.330816 19 H 1.101082 2.151653 3.154874 4.364439 4.793385 20 H 1.097521 2.134044 2.570149 3.961713 4.783715 6 7 8 9 10 6 C 0.000000 7 C 1.392266 0.000000 8 H 2.140676 1.086399 0.000000 9 H 1.086776 2.147587 2.454020 0.000000 10 H 2.156937 3.402405 4.288349 2.487574 0.000000 11 H 3.391926 3.865064 4.951307 4.294506 2.485631 12 H 3.859617 3.384908 4.292420 4.946311 4.292569 13 C 4.493296 3.156502 2.950883 5.171589 6.292725 14 C 5.959257 4.605381 4.351203 6.644839 7.714126 15 H 6.681392 5.341010 4.932249 7.262830 8.516256 16 H 6.468754 5.139958 5.050572 7.259263 8.063692 17 H 4.389269 3.221637 3.149782 5.059418 6.047462 18 H 4.342086 3.009539 2.435046 4.818776 6.347087 19 H 4.203497 2.928794 2.968804 4.984199 5.856208 20 H 4.564247 3.427673 3.814647 5.527469 5.847470 11 12 13 14 15 11 H 0.000000 12 H 2.468198 0.000000 13 C 5.821049 3.960540 0.000000 14 C 6.996407 4.850348 1.490395 0.000000 15 H 7.943902 5.868787 2.238501 1.084460 0.000000 16 H 7.030841 4.695182 2.247558 1.084666 1.861445 17 H 5.599566 3.937301 1.106823 2.158971 2.673566 18 H 6.289830 4.702728 1.101891 2.120133 2.517197 19 H 5.225397 3.345192 2.160353 2.829335 3.794639 20 H 4.622454 2.291850 2.162771 2.676636 3.747389 16 17 18 19 20 16 H 0.000000 17 H 2.880216 0.000000 18 H 3.051279 1.743689 0.000000 19 H 2.940228 3.059347 2.465256 0.000000 20 H 2.463060 2.599979 3.073703 1.748440 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404650 -0.416859 -0.508561 2 6 0 0.065332 -0.179045 -0.223654 3 6 0 0.916760 -1.266129 0.002415 4 6 0 2.283338 -1.086656 0.200463 5 6 0 2.827533 0.194551 0.190305 6 6 0 1.991790 1.288914 -0.021285 7 6 0 0.627446 1.102917 -0.227142 8 1 0 -0.003577 1.972813 -0.386371 9 1 0 2.401998 2.295296 -0.023846 10 1 0 3.892092 0.339126 0.351716 11 1 0 2.921357 -1.948994 0.374966 12 1 0 0.499317 -2.270164 0.024864 13 6 0 -2.400215 0.409801 0.335319 14 6 0 -3.810572 -0.051827 0.197227 15 1 0 -4.617802 0.543293 0.609863 16 1 0 -4.034398 -1.059912 -0.134685 17 1 0 -2.065374 0.387092 1.390033 18 1 0 -2.345651 1.474277 0.055896 19 1 0 -1.610095 -0.223768 -1.572934 20 1 0 -1.618443 -1.483058 -0.360019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6041631 0.8668059 0.7566515 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.3259536954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.57D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999869 -0.015735 0.000127 0.003857 Ang= -1.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998717 -0.048680 0.000094 0.013970 Ang= -5.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519487086 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419979 0.001523897 -0.002014051 2 6 0.000658149 0.001308081 -0.002237622 3 6 0.001597281 -0.000738675 -0.001796652 4 6 0.001927976 -0.001929134 0.001288664 5 6 0.000271112 -0.000196694 0.002493021 6 6 -0.002375649 0.000069344 0.001630800 7 6 -0.002506334 0.000341848 -0.001169384 8 1 -0.000247080 0.000995554 -0.001055113 9 1 -0.000145594 0.000205023 0.000299765 10 1 -0.000069778 0.000203056 0.000333751 11 1 0.000317763 0.000073952 0.000046880 12 1 0.000463200 0.000502181 -0.000145290 13 6 -0.000343436 0.001136622 0.003569734 14 6 -0.000122536 -0.001827006 0.002229725 15 1 -0.000187885 0.000431258 -0.001531720 16 1 0.000446689 0.000075022 -0.001254064 17 1 0.000634537 -0.000418762 -0.002281685 18 1 0.000658496 -0.000224258 0.001442742 19 1 -0.000229145 -0.000719284 0.000388743 20 1 -0.000327786 -0.000812026 -0.000238244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569734 RMS 0.001233702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003777826 RMS 0.001093625 Search for a local minimum. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 17 DE= -2.14D-04 DEPred=-2.01D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 6.0000D-01 1.1230D+00 Trust test= 1.07D+00 RLast= 3.74D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00008 0.00343 0.00654 0.01293 Eigenvalues --- 0.01751 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01769 0.01775 0.02079 0.03545 0.03825 Eigenvalues --- 0.04654 0.05253 0.08745 0.10049 0.12843 Eigenvalues --- 0.13728 0.14054 0.15860 0.15997 0.16000 Eigenvalues --- 0.16043 0.16068 0.16191 0.21924 0.22013 Eigenvalues --- 0.22131 0.23329 0.23863 0.27202 0.28393 Eigenvalues --- 0.30641 0.34150 0.34282 0.34769 0.34811 Eigenvalues --- 0.34813 0.34816 0.34837 0.34849 0.34907 Eigenvalues --- 0.35062 0.36357 0.37911 0.38511 0.41518 Eigenvalues --- 0.42023 0.42595 0.53843 0.90048 RFO step: Lambda=-2.09119273D-03 EMin= 8.04342663D-07 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13871718 RMS(Int)= 0.05043315 Iteration 2 RMS(Cart)= 0.06701165 RMS(Int)= 0.00632791 Iteration 3 RMS(Cart)= 0.00536708 RMS(Int)= 0.00403333 Iteration 4 RMS(Cart)= 0.00006130 RMS(Int)= 0.00403278 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00403278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86502 -0.00041 -0.00364 0.00016 -0.00348 2.86154 R2 2.91940 -0.00147 0.00766 -0.00361 0.00405 2.92345 R3 2.08074 -0.00079 -0.00110 -0.01071 -0.01181 2.06894 R4 2.07401 0.00011 -0.00211 -0.00409 -0.00620 2.06781 R5 2.64412 0.00244 -0.00536 -0.00368 -0.00878 2.63534 R6 2.64522 0.00251 -0.00025 0.00117 0.00116 2.64638 R7 2.63139 0.00325 0.00036 0.00790 0.00827 2.63966 R8 2.05524 0.00032 -0.00029 0.00280 0.00251 2.05776 R9 2.63055 0.00326 -0.00516 0.00038 -0.00502 2.62553 R10 2.05377 0.00027 -0.00023 0.00059 0.00036 2.05412 R11 2.63267 0.00298 0.00034 0.00582 0.00591 2.63859 R12 2.05298 0.00031 -0.00032 0.00029 -0.00003 2.05294 R13 2.63100 0.00291 -0.00601 -0.00219 -0.00822 2.62278 R14 2.05371 0.00033 -0.00018 0.00125 0.00107 2.05478 R15 2.05300 0.00093 0.00080 0.00298 0.00378 2.05678 R16 2.81644 0.00058 0.00093 0.01059 0.01152 2.82796 R17 2.09159 -0.00053 -0.00087 -0.00723 -0.00810 2.08349 R18 2.08227 -0.00030 0.00046 -0.00834 -0.00789 2.07439 R19 2.04933 0.00089 -0.00072 0.00535 0.00463 2.05396 R20 2.04972 0.00096 -0.00158 0.00347 0.00188 2.05160 A1 2.02444 -0.00378 -0.01027 -0.03173 -0.04256 1.98187 A2 1.91246 0.00057 0.00381 -0.00271 0.00022 1.91268 A3 1.89212 0.00197 0.00443 0.02465 0.02794 1.92006 A4 1.89015 0.00143 -0.00235 -0.00286 -0.00546 1.88469 A5 1.89691 0.00024 -0.00332 -0.02684 -0.03001 1.86690 A6 1.83884 -0.00013 0.00965 0.04709 0.05645 1.89529 A7 2.09265 0.00239 0.01048 0.01490 0.02291 2.11556 A8 2.13240 -0.00304 -0.01008 -0.01396 -0.02627 2.10613 A9 2.05734 0.00067 0.00000 0.00297 0.00191 2.05925 A10 2.11769 -0.00051 -0.00021 -0.00212 -0.00171 2.11598 A11 2.07947 0.00028 0.00074 0.00323 0.00364 2.08311 A12 2.08603 0.00023 -0.00053 -0.00111 -0.00196 2.08407 A13 2.09585 -0.00001 -0.00005 -0.00015 -0.00020 2.09564 A14 2.09060 -0.00007 -0.00035 -0.00180 -0.00234 2.08826 A15 2.09666 0.00008 0.00042 0.00226 0.00250 2.09917 A16 2.08241 0.00018 0.00002 -0.00042 -0.00060 2.08180 A17 2.09958 0.00008 -0.00054 -0.00053 -0.00103 2.09855 A18 2.10118 -0.00026 0.00053 0.00103 0.00160 2.10278 A19 2.10062 -0.00034 -0.00023 -0.00049 -0.00066 2.09996 A20 2.09595 0.00005 0.00038 0.00149 0.00182 2.09777 A21 2.08662 0.00029 -0.00014 -0.00098 -0.00117 2.08544 A22 2.11238 0.00002 0.00041 0.00031 0.00130 2.11368 A23 2.09489 -0.00083 -0.00112 -0.00527 -0.00668 2.08821 A24 2.07589 0.00081 0.00069 0.00498 0.00539 2.08128 A25 1.97520 0.00039 -0.00016 -0.01211 -0.01272 1.96248 A26 1.89082 0.00111 -0.01042 -0.02496 -0.03616 1.85466 A27 1.92463 -0.00126 -0.00379 -0.01748 -0.02111 1.90352 A28 1.94789 -0.00170 0.00934 -0.02666 -0.01847 1.92941 A29 1.89925 0.00111 0.00338 0.04267 0.04606 1.94532 A30 1.81985 0.00030 0.00176 0.04236 0.04382 1.86367 A31 2.09342 0.00110 -0.00050 0.04089 0.01777 2.11120 A32 2.10772 0.00047 -0.00324 -0.00151 -0.02738 2.08033 A33 2.06333 -0.00145 0.01373 0.02256 0.01326 2.07659 D1 2.26941 -0.00061 -0.30645 -0.06442 -0.37109 1.89832 D2 -0.91605 -0.00009 -0.29602 0.04272 -0.25371 -1.16976 D3 -1.86768 -0.00103 -0.31412 -0.09391 -0.40814 -2.27582 D4 1.23004 -0.00051 -0.30369 0.01323 -0.29076 0.93928 D5 0.13064 0.00019 -0.29831 -0.02615 -0.32386 -0.19321 D6 -3.05482 0.00071 -0.28788 0.08099 -0.20647 3.02189 D7 -2.94897 -0.00012 0.02752 -0.09845 -0.07138 -3.02035 D8 -0.77921 -0.00121 0.03169 -0.15982 -0.12810 -0.90731 D9 1.20228 -0.00091 0.02605 -0.13232 -0.10643 1.09585 D10 1.17646 0.00070 0.03181 -0.06967 -0.03834 1.13812 D11 -2.93696 -0.00039 0.03598 -0.13104 -0.09506 -3.03202 D12 -0.95547 -0.00009 0.03034 -0.10354 -0.07340 -1.02887 D13 -0.81274 -0.00001 0.02340 -0.10970 -0.08614 -0.89887 D14 1.35703 -0.00110 0.02757 -0.17107 -0.14286 1.21417 D15 -2.94467 -0.00080 0.02193 -0.14357 -0.12119 -3.06586 D16 3.08485 0.00074 0.00503 0.11020 0.11683 -3.08150 D17 -0.05845 0.00067 0.00769 0.11785 0.12687 0.06842 D18 -0.01474 0.00034 -0.00465 0.00806 0.00323 -0.01151 D19 3.12515 0.00027 -0.00199 0.01571 0.01327 3.13841 D20 -3.09104 -0.00074 -0.00741 -0.10581 -0.11166 3.08049 D21 0.05685 -0.00091 -0.00439 -0.10894 -0.11208 -0.05523 D22 0.00753 -0.00019 0.00311 -0.00044 0.00256 0.01009 D23 -3.12777 -0.00036 0.00613 -0.00358 0.00214 -3.12562 D24 0.01192 -0.00030 0.00310 -0.01099 -0.00759 0.00433 D25 3.14054 -0.00000 0.00467 0.01700 0.02164 -3.12101 D26 -3.12796 -0.00023 0.00043 -0.01867 -0.01764 3.13759 D27 0.00066 0.00007 0.00200 0.00931 0.01159 0.01225 D28 -0.00151 0.00010 0.00013 0.00605 0.00606 0.00454 D29 3.13373 0.00027 0.00178 0.02121 0.02285 -3.12661 D30 -3.13008 -0.00021 -0.00144 -0.02201 -0.02332 3.12978 D31 0.00516 -0.00004 0.00021 -0.00685 -0.00653 -0.00137 D32 -0.00557 0.00005 -0.00165 0.00143 -0.00037 -0.00594 D33 3.13309 0.00018 -0.00097 0.00997 0.00914 -3.14095 D34 -3.14081 -0.00012 -0.00330 -0.01373 -0.01719 3.12519 D35 -0.00214 0.00001 -0.00262 -0.00520 -0.00768 -0.00982 D36 0.00248 -0.00000 -0.00001 -0.00423 -0.00397 -0.00149 D37 3.13785 0.00016 -0.00300 -0.00117 -0.00360 3.13424 D38 -3.13620 -0.00013 -0.00069 -0.01273 -0.01342 3.13356 D39 -0.00084 0.00003 -0.00368 -0.00966 -0.01305 -0.01389 D40 -2.96895 0.00073 0.04772 0.35247 0.39913 -2.56982 D41 0.38297 0.00022 -0.00616 0.00603 0.00127 0.38424 D42 1.17590 0.00026 0.05446 0.41460 0.46782 1.64372 D43 -1.75536 -0.00025 0.00058 0.06816 0.06996 -1.68541 D44 -0.82290 0.00019 0.04521 0.35293 0.39675 -0.42615 D45 2.52902 -0.00032 -0.00867 0.00649 -0.00111 2.52791 Item Value Threshold Converged? Maximum Force 0.003778 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.881636 0.001800 NO RMS Displacement 0.199314 0.001200 NO Predicted change in Energy=-2.078302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262531 0.427808 0.081588 2 6 0 -0.132056 0.280093 1.582972 3 6 0 0.989315 -0.319618 2.155403 4 6 0 1.078619 -0.520352 3.534863 5 6 0 0.036792 -0.125151 4.364778 6 6 0 -1.096358 0.466932 3.803524 7 6 0 -1.177147 0.664594 2.432132 8 1 0 -2.071464 1.121423 2.012462 9 1 0 -1.920198 0.782398 4.439195 10 1 0 0.109298 -0.267278 5.439368 11 1 0 1.972911 -0.972867 3.955611 12 1 0 1.813796 -0.630085 1.515416 13 6 0 -1.327459 -0.505653 -0.541190 14 6 0 -1.321425 -0.461336 -2.037014 15 1 0 -2.239829 -0.589700 -2.603965 16 1 0 -0.427024 -0.126400 -2.553275 17 1 0 -1.094421 -1.522087 -0.183226 18 1 0 -2.313731 -0.245211 -0.135700 19 1 0 -0.532877 1.460025 -0.163567 20 1 0 0.690405 0.192486 -0.402041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514264 0.000000 3 C 2.535049 1.394562 0.000000 4 C 3.823977 2.432351 1.396847 0.000000 5 C 4.329096 2.816235 2.413806 1.389369 0.000000 6 C 3.814394 2.428093 2.772183 2.403629 1.396279 7 C 2.533307 1.400403 2.395582 2.776436 2.415050 8 H 2.735254 2.157220 3.386059 3.864732 3.395891 9 H 4.675717 3.407018 3.859458 3.392326 2.158470 10 H 5.415460 3.902519 3.400235 2.151921 1.086370 11 H 4.686912 3.410310 2.152892 1.086994 2.152812 12 H 2.736081 2.149263 1.088918 2.151905 3.395816 13 C 1.547021 2.560947 3.560009 4.733249 5.106319 14 C 2.529883 3.881831 4.789150 6.067084 6.552917 15 H 3.486721 4.767566 5.757768 6.978691 7.345896 16 H 2.697537 4.166627 4.920873 6.283915 6.933584 17 H 2.136412 2.700639 3.355156 4.421512 4.890339 18 H 2.169698 2.826567 4.020547 5.005675 5.078747 19 H 1.094834 2.145529 3.295727 4.494129 4.831481 20 H 1.094239 2.150440 2.625284 4.019710 4.821895 6 7 8 9 10 6 C 0.000000 7 C 1.387917 0.000000 8 H 2.141750 1.088401 0.000000 9 H 1.087340 2.143433 2.454965 0.000000 10 H 2.160708 3.400999 4.292773 2.494198 0.000000 11 H 3.393606 3.863306 4.951651 4.297803 2.484440 12 H 3.861072 3.385603 4.290697 4.948364 4.293523 13 C 4.458236 3.198862 3.118021 5.178286 6.155337 14 C 5.918126 4.611052 4.412022 6.621683 7.614520 15 H 6.593930 5.297624 4.926224 7.182682 8.385556 16 H 6.419419 5.103199 5.010708 7.207643 8.011855 17 H 4.455376 3.410061 3.572647 5.230615 5.885325 18 H 4.184092 2.951835 2.557534 4.705370 6.078893 19 H 4.128141 2.790241 2.686448 4.854817 5.898206 20 H 4.577621 3.426831 3.784265 5.531800 5.888219 11 12 13 14 15 11 H 0.000000 12 H 2.469284 0.000000 13 C 5.597495 3.756674 0.000000 14 C 6.857541 4.741081 1.496492 0.000000 15 H 7.805257 5.779517 2.257105 1.086911 0.000000 16 H 6.988690 4.672176 2.236761 1.085662 1.871758 17 H 5.180747 3.484075 1.102536 2.147849 2.835715 18 H 5.970227 4.462152 1.097718 2.155545 2.493284 19 H 5.400515 3.562923 2.153567 2.797006 3.615329 20 H 4.689563 2.369657 2.139751 2.673589 3.747873 16 17 18 19 20 16 H 0.000000 17 H 2.830282 0.000000 18 H 3.068949 1.766179 0.000000 19 H 2.870306 3.034586 2.465776 0.000000 20 H 2.445024 2.484601 3.047515 1.777623 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421213 -0.278019 -0.637373 2 6 0 0.061941 -0.139432 -0.365263 3 6 0 0.852314 -1.253483 -0.084186 4 6 0 2.205188 -1.119475 0.236682 5 6 0 2.787512 0.141017 0.285729 6 6 0 2.004952 1.265687 0.016819 7 6 0 0.661761 1.124472 -0.302881 8 1 0 0.066331 2.013410 -0.502558 9 1 0 2.445541 2.259196 0.050436 10 1 0 3.842676 0.247409 0.521335 11 1 0 2.801842 -2.006744 0.432423 12 1 0 0.407892 -2.246815 -0.123216 13 6 0 -2.312604 0.266872 0.503587 14 6 0 -3.763159 -0.030520 0.286933 15 1 0 -4.532174 0.656976 0.629485 16 1 0 -4.043725 -0.849554 -0.368144 17 1 0 -1.953951 -0.210494 1.430449 18 1 0 -2.135660 1.344671 0.613239 19 1 0 -1.678186 0.262047 -1.554408 20 1 0 -1.680749 -1.332813 -0.769324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4344329 0.8831409 0.7822543 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 400.6214405849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.57D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999152 -0.040557 -0.001458 0.006893 Ang= -4.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.519609016 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002690031 -0.000281952 0.001501355 2 6 -0.003228986 -0.004069479 -0.003811546 3 6 0.005137569 -0.001452494 0.000290797 4 6 0.003669561 0.000089012 -0.001764924 5 6 -0.001374485 0.000786368 0.002537222 6 6 -0.001492133 0.000869603 0.004981250 7 6 -0.002763847 0.002251107 -0.002889882 8 1 0.000424105 0.000473148 -0.000387895 9 1 0.000241829 -0.000272419 0.000414671 10 1 -0.000605521 -0.000326517 0.000294852 11 1 -0.000170045 -0.000537276 0.000049537 12 1 -0.000523447 -0.000059096 0.000124235 13 6 0.004424760 0.000391425 -0.000390148 14 6 -0.003634862 0.004427503 0.004981559 15 1 0.002318164 -0.001033018 -0.000772475 16 1 -0.000558517 -0.001796179 -0.002674352 17 1 -0.003355636 -0.002402351 0.000168634 18 1 -0.001335459 -0.002856220 -0.000923419 19 1 0.002526365 0.002284651 -0.002144203 20 1 0.002990616 0.003514184 0.000414732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137569 RMS 0.002298024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005352766 RMS 0.001485966 Search for a local minimum. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.22D-04 DEPred=-2.08D-03 R= 5.87D-02 Trust test= 5.87D-02 RLast= 1.14D+00 DXMaxT set to 3.00D-01 ITU= -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00044 0.00453 0.00909 0.01431 Eigenvalues --- 0.01754 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01775 0.01808 0.02088 0.03748 0.04090 Eigenvalues --- 0.05005 0.05469 0.09062 0.09715 0.12644 Eigenvalues --- 0.12977 0.13984 0.15871 0.15996 0.15999 Eigenvalues --- 0.16043 0.16068 0.16181 0.21872 0.22020 Eigenvalues --- 0.22113 0.23302 0.23883 0.27246 0.28412 Eigenvalues --- 0.30797 0.34005 0.34309 0.34744 0.34813 Eigenvalues --- 0.34813 0.34833 0.34839 0.34851 0.34925 Eigenvalues --- 0.35095 0.36341 0.37825 0.38496 0.41296 Eigenvalues --- 0.42029 0.42809 0.48194 0.81375 RFO step: Lambda=-7.05127762D-04 EMin= 7.40501236D-06 Quartic linear search produced a step of -0.47664. Iteration 1 RMS(Cart)= 0.09638808 RMS(Int)= 0.00551738 Iteration 2 RMS(Cart)= 0.00698548 RMS(Int)= 0.00109751 Iteration 3 RMS(Cart)= 0.00006280 RMS(Int)= 0.00109631 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00109631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86154 -0.00000 0.00166 -0.00371 -0.00206 2.85949 R2 2.92345 0.00329 -0.00193 0.00644 0.00451 2.92795 R3 2.06894 0.00201 0.00563 0.00108 0.00671 2.07564 R4 2.06781 0.00167 0.00296 -0.00065 0.00230 2.07011 R5 2.63534 0.00460 0.00419 -0.00070 0.00344 2.63878 R6 2.64638 0.00346 -0.00055 0.00280 0.00220 2.64858 R7 2.63966 0.00101 -0.00394 0.00179 -0.00216 2.63750 R8 2.05776 -0.00045 -0.00120 -0.00023 -0.00142 2.05633 R9 2.62553 0.00474 0.00239 0.00031 0.00276 2.62828 R10 2.05412 0.00010 -0.00017 -0.00001 -0.00018 2.05394 R11 2.63859 0.00161 -0.00282 0.00208 -0.00069 2.63790 R12 2.05294 0.00029 0.00002 0.00008 0.00009 2.05303 R13 2.62278 0.00535 0.00392 -0.00014 0.00378 2.62656 R14 2.05478 -0.00002 -0.00051 0.00001 -0.00050 2.05427 R15 2.05678 -0.00000 -0.00180 0.00115 -0.00066 2.05612 R16 2.82796 -0.00149 -0.00549 -0.00048 -0.00597 2.82199 R17 2.08349 0.00156 0.00386 0.00086 0.00472 2.08821 R18 2.07439 0.00018 0.00376 0.00082 0.00458 2.07896 R19 2.05396 -0.00143 -0.00221 -0.00008 -0.00229 2.05168 R20 2.05160 0.00026 -0.00090 0.00037 -0.00053 2.05108 A1 1.98187 -0.00232 0.02029 -0.01374 0.00677 1.98864 A2 1.91268 0.00098 -0.00010 0.00544 0.00563 1.91831 A3 1.92006 -0.00086 -0.01332 0.00068 -0.01220 1.90786 A4 1.88469 0.00149 0.00260 0.00377 0.00645 1.89114 A5 1.86690 0.00316 0.01431 0.00312 0.01739 1.88429 A6 1.89529 -0.00245 -0.02691 0.00120 -0.02561 1.86968 A7 2.11556 -0.00038 -0.01092 0.00985 -0.00061 2.11495 A8 2.10613 0.00005 0.01252 -0.01039 0.00257 2.10869 A9 2.05925 0.00040 -0.00091 0.00096 0.00025 2.05950 A10 2.11598 -0.00047 0.00082 -0.00117 -0.00047 2.11551 A11 2.08311 0.00009 -0.00174 0.00075 -0.00092 2.08219 A12 2.08407 0.00038 0.00093 0.00040 0.00140 2.08547 A13 2.09564 0.00041 0.00010 0.00047 0.00056 2.09620 A14 2.08826 -0.00013 0.00112 -0.00042 0.00071 2.08897 A15 2.09917 -0.00028 -0.00119 0.00002 -0.00115 2.09801 A16 2.08180 0.00068 0.00029 0.00077 0.00110 2.08290 A17 2.09855 0.00012 0.00049 -0.00009 0.00039 2.09894 A18 2.10278 -0.00080 -0.00076 -0.00066 -0.00144 2.10134 A19 2.09996 -0.00068 0.00031 -0.00122 -0.00092 2.09903 A20 2.09777 -0.00022 -0.00087 -0.00007 -0.00093 2.09684 A21 2.08544 0.00090 0.00056 0.00130 0.00187 2.08731 A22 2.11368 -0.00034 -0.00062 0.00020 -0.00053 2.11315 A23 2.08821 -0.00033 0.00318 -0.00260 0.00064 2.08885 A24 2.08128 0.00067 -0.00257 0.00242 -0.00009 2.08118 A25 1.96248 0.00074 0.00606 0.00385 0.00997 1.97245 A26 1.85466 0.00212 0.01724 -0.00033 0.01701 1.87167 A27 1.90352 0.00160 0.01006 0.00032 0.01038 1.91391 A28 1.92941 -0.00067 0.00881 0.00329 0.01228 1.94169 A29 1.94532 -0.00200 -0.02196 -0.00125 -0.02321 1.92210 A30 1.86367 -0.00170 -0.02089 -0.00637 -0.02715 1.83652 A31 2.11120 0.00057 -0.00847 -0.00148 -0.00377 2.10743 A32 2.08033 0.00286 0.01305 -0.00037 0.01886 2.09920 A33 2.07659 -0.00305 -0.00632 0.00007 -0.00007 2.07652 D1 1.89832 0.00041 0.17688 -0.29431 -0.11736 1.78096 D2 -1.16976 -0.00074 0.12093 -0.30114 -0.18008 -1.34984 D3 -2.27582 0.00146 0.19454 -0.29483 -0.10024 -2.37606 D4 0.93928 0.00031 0.13859 -0.30166 -0.16296 0.77632 D5 -0.19321 -0.00147 0.15436 -0.28958 -0.13544 -0.32865 D6 3.02189 -0.00262 0.09841 -0.29641 -0.19816 2.82374 D7 -3.02035 -0.00053 0.03402 0.00024 0.03439 -2.98596 D8 -0.90731 0.00047 0.06106 0.00635 0.06746 -0.83985 D9 1.09585 0.00035 0.05073 -0.00107 0.04971 1.14555 D10 1.13812 -0.00133 0.01827 -0.00041 0.01800 1.15612 D11 -3.03202 -0.00033 0.04531 0.00570 0.05107 -2.98095 D12 -1.02887 -0.00044 0.03498 -0.00172 0.03332 -0.99555 D13 -0.89887 -0.00085 0.04106 -0.00532 0.03563 -0.86325 D14 1.21417 0.00015 0.06809 0.00079 0.06869 1.28286 D15 -3.06586 0.00004 0.05776 -0.00664 0.05094 -3.01492 D16 -3.08150 -0.00083 -0.05569 -0.00752 -0.06390 3.13778 D17 0.06842 -0.00092 -0.06047 -0.00493 -0.06598 0.00244 D18 -0.01151 0.00027 -0.00154 -0.00135 -0.00280 -0.01431 D19 3.13841 0.00018 -0.00632 0.00125 -0.00488 3.13353 D20 3.08049 0.00083 0.05322 0.00686 0.05942 3.13990 D21 -0.05523 0.00045 0.05342 0.00271 0.05559 0.00037 D22 0.01009 -0.00025 -0.00122 -0.00014 -0.00132 0.00877 D23 -3.12562 -0.00062 -0.00102 -0.00429 -0.00514 -3.13077 D24 0.00433 -0.00004 0.00362 0.00341 0.00689 0.01122 D25 -3.12101 -0.00043 -0.01031 -0.00168 -0.01199 -3.13300 D26 3.13759 0.00005 0.00841 0.00082 0.00896 -3.13663 D27 0.01225 -0.00034 -0.00552 -0.00427 -0.00992 0.00233 D28 0.00454 -0.00022 -0.00289 -0.00390 -0.00673 -0.00219 D29 -3.12661 -0.00034 -0.01089 -0.00609 -0.01692 3.13965 D30 3.12978 0.00017 0.01112 0.00122 0.01227 -3.14114 D31 -0.00137 0.00005 0.00311 -0.00098 0.00208 0.00070 D32 -0.00594 0.00024 0.00018 0.00244 0.00268 -0.00326 D33 -3.14095 0.00013 -0.00436 0.00069 -0.00373 3.13851 D34 3.12519 0.00037 0.00819 0.00464 0.01289 3.13808 D35 -0.00982 0.00026 0.00366 0.00289 0.00649 -0.00333 D36 -0.00149 -0.00000 0.00189 -0.00041 0.00137 -0.00012 D37 3.13424 0.00037 0.00172 0.00371 0.00518 3.13943 D38 3.13356 0.00010 0.00640 0.00132 0.00773 3.14129 D39 -0.01389 0.00047 0.00622 0.00544 0.01154 -0.00235 D40 -2.56982 -0.00047 -0.19024 0.01695 -0.17327 -2.74309 D41 0.38424 0.00162 -0.00060 0.00597 0.00536 0.38960 D42 1.64372 -0.00317 -0.22298 0.01264 -0.21035 1.43337 D43 -1.68541 -0.00108 -0.03334 0.00166 -0.03173 -1.71713 D44 -0.42615 0.00068 -0.18911 0.01927 -0.16981 -0.59595 D45 2.52791 0.00276 0.00053 0.00829 0.00882 2.53673 Item Value Threshold Converged? Maximum Force 0.005353 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.374395 0.001800 NO RMS Displacement 0.097833 0.001200 NO Predicted change in Energy=-1.048253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325267 0.468586 0.103762 2 6 0 -0.185463 0.266175 1.596809 3 6 0 0.926780 -0.382348 2.137383 4 6 0 1.058580 -0.565419 3.514739 5 6 0 0.066357 -0.111030 4.376961 6 6 0 -1.056493 0.529763 3.850491 7 6 0 -1.178518 0.714654 2.478341 8 1 0 -2.061691 1.214442 2.085813 9 1 0 -1.841198 0.887525 4.512289 10 1 0 0.165483 -0.253787 5.449388 11 1 0 1.938574 -1.066596 3.909425 12 1 0 1.706935 -0.745953 1.471614 13 6 0 -1.299842 -0.525164 -0.576916 14 6 0 -1.263883 -0.449404 -2.067890 15 1 0 -2.107682 -0.787822 -2.661375 16 1 0 -0.392952 -0.045739 -2.574438 17 1 0 -1.036754 -1.537645 -0.220870 18 1 0 -2.322938 -0.347860 -0.213396 19 1 0 -0.671451 1.489979 -0.104463 20 1 0 0.656037 0.357662 -0.370332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513176 0.000000 3 C 2.535216 1.396383 0.000000 4 C 3.823475 2.432621 1.395706 0.000000 5 C 4.330075 2.816903 2.414467 1.390828 0.000000 6 C 3.817906 2.430485 2.774897 2.405345 1.395915 7 C 2.535194 1.401568 2.398321 2.778005 2.415828 8 H 2.738611 2.158371 3.388710 3.865983 3.396296 9 H 4.680668 3.409920 3.861923 3.393355 2.157358 10 H 5.416491 3.903318 3.400806 2.153509 1.086418 11 H 4.686665 3.411159 2.152222 1.086898 2.153345 12 H 2.734222 2.149709 1.088164 2.151120 3.396420 13 C 1.549406 2.567710 3.513639 4.722861 5.155473 14 C 2.537673 3.886523 4.742133 6.047565 6.589397 15 H 3.521583 4.789359 5.692139 6.943995 7.397477 16 H 2.727979 4.188035 4.904717 6.281328 6.966863 17 H 2.153268 2.698595 3.278952 4.392086 4.938839 18 H 2.181252 2.867521 4.010987 5.037954 5.180366 19 H 1.098383 2.151327 3.329538 4.507360 4.815678 20 H 1.095458 2.141526 2.628602 4.013465 4.806682 6 7 8 9 10 6 C 0.000000 7 C 1.389917 0.000000 8 H 2.143199 1.088054 0.000000 9 H 1.087075 2.146152 2.458308 0.000000 10 H 2.159548 3.401667 4.292976 2.491489 0.000000 11 H 3.394446 3.864857 4.952860 4.297524 2.485155 12 H 3.863036 3.387140 4.292195 4.950071 4.294297 13 C 4.557853 3.299464 3.270591 5.309309 6.207831 14 C 6.002418 4.693670 4.545122 6.739394 7.654465 15 H 6.726473 5.434838 5.152375 7.371516 8.440199 16 H 6.484690 5.169709 5.107904 7.293154 8.045925 17 H 4.566240 3.518336 3.734336 5.378789 5.936791 18 H 4.346180 3.111926 2.792024 4.908191 6.186130 19 H 4.088023 2.743925 2.608830 4.800589 5.881024 20 H 4.558259 3.407048 3.762016 5.509712 5.872279 11 12 13 14 15 11 H 0.000000 12 H 2.469695 0.000000 13 C 5.559473 3.644987 0.000000 14 C 6.809182 4.630528 1.493331 0.000000 15 H 7.721743 5.624469 2.250903 1.085701 0.000000 16 H 6.965533 4.611980 2.245527 1.085383 1.870439 17 H 5.112123 3.319504 1.105034 2.155769 2.768608 18 H 5.972832 4.386071 1.100141 2.138004 2.496499 19 H 5.427671 3.624932 2.163074 2.822628 3.713345 20 H 4.689322 2.390631 2.155810 2.686848 3.768176 16 17 18 19 20 16 H 0.000000 17 H 2.859990 0.000000 18 H 3.064416 1.752117 0.000000 19 H 2.921775 3.051803 2.473242 0.000000 20 H 2.474104 2.545597 3.065400 1.764951 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416091 -0.137358 -0.667028 2 6 0 0.059622 -0.070947 -0.339061 3 6 0 0.800535 -1.230721 -0.102719 4 6 0 2.162700 -1.170517 0.195407 5 6 0 2.805610 0.060217 0.275178 6 6 0 2.075729 1.228964 0.051835 7 6 0 0.720879 1.161684 -0.251025 8 1 0 0.167600 2.083202 -0.419993 9 1 0 2.564524 2.197973 0.113732 10 1 0 3.865427 0.110139 0.508844 11 1 0 2.717313 -2.089351 0.367149 12 1 0 0.306589 -2.198738 -0.158052 13 6 0 -2.341565 0.210715 0.525869 14 6 0 -3.782553 -0.063985 0.246349 15 1 0 -4.562951 0.447234 0.801670 16 1 0 -4.064728 -0.774642 -0.523976 17 1 0 -1.985037 -0.368455 1.396817 18 1 0 -2.204539 1.266004 0.804974 19 1 0 -1.646506 0.546970 -1.494704 20 1 0 -1.666887 -1.148647 -1.005295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4710145 0.8725258 0.7759324 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.8444165177 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.58D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999407 -0.033839 0.001287 0.006319 Ang= -3.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.520687895 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002522739 -0.000546800 -0.000971988 2 6 -0.002616761 0.001367092 -0.001427384 3 6 0.003301063 -0.001298558 -0.000539152 4 6 0.001950313 -0.001933691 -0.001065871 5 6 -0.001056811 0.000527662 0.002091667 6 6 -0.001379372 -0.000192447 0.003499267 7 6 -0.001814808 0.000957783 -0.002249103 8 1 0.000407330 0.000653138 -0.000745632 9 1 0.000143978 0.000053790 0.000347809 10 1 -0.000154250 0.000211651 0.000311737 11 1 0.000128847 -0.000078153 0.000077523 12 1 0.000261812 0.000399216 -0.000070297 13 6 0.001919587 0.000958132 0.001262285 14 6 -0.001729384 0.001443049 0.003582849 15 1 0.001422689 -0.000153472 -0.000939855 16 1 -0.000265814 -0.001035003 -0.001756088 17 1 -0.000919611 -0.001206831 -0.001386989 18 1 0.000208926 -0.000914320 0.000618175 19 1 0.001347699 -0.000175356 -0.000270743 20 1 0.001367308 0.000963115 -0.000368211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582849 RMS 0.001369080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004012248 RMS 0.000940512 Search for a local minimum. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -1.08D-03 DEPred=-1.05D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 5.0454D-01 1.6033D+00 Trust test= 1.03D+00 RLast= 5.34D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00043 0.00469 0.00719 0.01478 Eigenvalues --- 0.01755 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01775 0.01827 0.02246 0.03632 0.04032 Eigenvalues --- 0.04922 0.05339 0.08461 0.09716 0.12636 Eigenvalues --- 0.13454 0.13936 0.15848 0.15997 0.16000 Eigenvalues --- 0.16041 0.16067 0.16169 0.21852 0.22016 Eigenvalues --- 0.22087 0.23317 0.23738 0.27481 0.28395 Eigenvalues --- 0.30622 0.33934 0.34246 0.34739 0.34812 Eigenvalues --- 0.34813 0.34829 0.34835 0.34867 0.34947 Eigenvalues --- 0.35111 0.36333 0.37421 0.38503 0.41256 Eigenvalues --- 0.42035 0.42481 0.47609 0.76252 RFO step: Lambda=-3.99098698D-04 EMin= 1.65822992D-05 Quartic linear search produced a step of 0.18254. Iteration 1 RMS(Cart)= 0.09344601 RMS(Int)= 0.00351758 Iteration 2 RMS(Cart)= 0.00441384 RMS(Int)= 0.00020271 Iteration 3 RMS(Cart)= 0.00001233 RMS(Int)= 0.00020255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85949 0.00006 -0.00038 -0.00206 -0.00244 2.85705 R2 2.92795 -0.00042 0.00082 -0.00420 -0.00337 2.92458 R3 2.07564 -0.00054 0.00122 -0.00184 -0.00062 2.07502 R4 2.07011 0.00129 0.00042 0.00174 0.00216 2.07228 R5 2.63878 0.00337 0.00063 0.00185 0.00250 2.64128 R6 2.64858 0.00171 0.00040 -0.00037 0.00005 2.64863 R7 2.63750 0.00133 -0.00039 0.00008 -0.00031 2.63719 R8 2.05633 0.00010 -0.00026 0.00078 0.00052 2.05685 R9 2.62828 0.00377 0.00050 0.00288 0.00337 2.63165 R10 2.05394 0.00017 -0.00003 0.00016 0.00013 2.05407 R11 2.63790 0.00149 -0.00013 0.00043 0.00029 2.63819 R12 2.05303 0.00027 0.00002 0.00023 0.00025 2.05328 R13 2.62656 0.00401 0.00069 0.00272 0.00341 2.62997 R14 2.05427 0.00013 -0.00009 0.00014 0.00005 2.05432 R15 2.05612 0.00024 -0.00012 0.00033 0.00021 2.05633 R16 2.82199 -0.00089 -0.00109 -0.00174 -0.00283 2.81916 R17 2.08821 0.00044 0.00086 0.00132 0.00218 2.09040 R18 2.07896 -0.00014 0.00084 0.00031 0.00114 2.08011 R19 2.05168 -0.00054 -0.00042 -0.00020 -0.00061 2.05106 R20 2.05108 0.00022 -0.00010 0.00043 0.00033 2.05141 A1 1.98864 -0.00239 0.00124 -0.00723 -0.00600 1.98264 A2 1.91831 0.00025 0.00103 -0.00115 -0.00014 1.91817 A3 1.90786 0.00083 -0.00223 0.00600 0.00376 1.91162 A4 1.89114 0.00127 0.00118 0.00145 0.00262 1.89375 A5 1.88429 0.00112 0.00317 0.00055 0.00374 1.88802 A6 1.86968 -0.00101 -0.00468 0.00082 -0.00387 1.86580 A7 2.11495 -0.00031 -0.00011 -0.00091 -0.00119 2.11376 A8 2.10869 -0.00036 0.00047 -0.00086 -0.00056 2.10813 A9 2.05950 0.00067 0.00005 0.00153 0.00150 2.06100 A10 2.11551 -0.00054 -0.00009 -0.00135 -0.00139 2.11412 A11 2.08219 0.00021 -0.00017 0.00059 0.00040 2.08259 A12 2.08547 0.00033 0.00026 0.00076 0.00100 2.08647 A13 2.09620 0.00014 0.00010 0.00034 0.00044 2.09664 A14 2.08897 -0.00005 0.00013 -0.00027 -0.00016 2.08882 A15 2.09801 -0.00009 -0.00021 -0.00006 -0.00028 2.09773 A16 2.08290 0.00043 0.00020 0.00062 0.00081 2.08371 A17 2.09894 0.00007 0.00007 -0.00005 0.00002 2.09896 A18 2.10134 -0.00050 -0.00026 -0.00057 -0.00083 2.10052 A19 2.09903 -0.00051 -0.00017 -0.00109 -0.00126 2.09778 A20 2.09684 -0.00008 -0.00017 0.00003 -0.00014 2.09670 A21 2.08731 0.00059 0.00034 0.00106 0.00139 2.08871 A22 2.11315 -0.00019 -0.00010 -0.00004 -0.00010 2.11305 A23 2.08885 -0.00070 0.00012 -0.00327 -0.00318 2.08567 A24 2.08118 0.00088 -0.00002 0.00331 0.00327 2.08446 A25 1.97245 0.00043 0.00182 0.00208 0.00386 1.97631 A26 1.87167 0.00158 0.00310 0.00033 0.00337 1.87504 A27 1.91391 -0.00039 0.00190 -0.00404 -0.00213 1.91178 A28 1.94169 -0.00128 0.00224 -0.00174 0.00042 1.94211 A29 1.92210 0.00008 -0.00424 0.00482 0.00059 1.92269 A30 1.83652 -0.00045 -0.00496 -0.00193 -0.00689 1.82963 A31 2.10743 0.00073 -0.00069 0.00170 -0.00013 2.10730 A32 2.09920 0.00152 0.00344 0.00234 0.00464 2.10384 A33 2.07652 -0.00224 -0.00001 -0.00393 -0.00509 2.07143 D1 1.78096 -0.00016 -0.02142 -0.14557 -0.16699 1.61396 D2 -1.34984 -0.00000 -0.03287 -0.11828 -0.15117 -1.50101 D3 -2.37606 0.00000 -0.01830 -0.14961 -0.16790 -2.54397 D4 0.77632 0.00016 -0.02975 -0.12232 -0.15208 0.62424 D5 -0.32865 -0.00059 -0.02472 -0.14576 -0.17047 -0.49912 D6 2.82374 -0.00043 -0.03617 -0.11848 -0.15464 2.66909 D7 -2.98596 -0.00050 0.00628 -0.02128 -0.01502 -3.00097 D8 -0.83985 -0.00073 0.01231 -0.02190 -0.00957 -0.84941 D9 1.14555 -0.00062 0.00907 -0.02599 -0.01692 1.12863 D10 1.15612 -0.00014 0.00329 -0.01596 -0.01269 1.14343 D11 -2.98095 -0.00037 0.00932 -0.01658 -0.00724 -2.98820 D12 -0.99555 -0.00026 0.00608 -0.02068 -0.01460 -1.01015 D13 -0.86325 -0.00020 0.00650 -0.01796 -0.01147 -0.87472 D14 1.28286 -0.00043 0.01254 -0.01858 -0.00602 1.27684 D15 -3.01492 -0.00032 0.00930 -0.02268 -0.01338 -3.02830 D16 3.13778 0.00056 -0.01167 0.02797 0.01631 -3.12909 D17 0.00244 0.00042 -0.01204 0.02769 0.01566 0.01809 D18 -0.01431 0.00040 -0.00051 0.00141 0.00089 -0.01342 D19 3.13353 0.00026 -0.00089 0.00113 0.00024 3.13377 D20 3.13990 -0.00042 0.01085 -0.02570 -0.01486 3.12505 D21 0.00037 -0.00058 0.01015 -0.02396 -0.01381 -0.01345 D22 0.00877 -0.00026 -0.00024 0.00075 0.00052 0.00929 D23 -3.13077 -0.00042 -0.00094 0.00250 0.00156 -3.12921 D24 0.01122 -0.00033 0.00126 -0.00442 -0.00315 0.00807 D25 -3.13300 -0.00013 -0.00219 0.00321 0.00102 -3.13198 D26 -3.13663 -0.00018 0.00164 -0.00414 -0.00249 -3.13913 D27 0.00233 0.00002 -0.00181 0.00349 0.00168 0.00401 D28 -0.00219 0.00009 -0.00123 0.00516 0.00393 0.00174 D29 3.13965 0.00021 -0.00309 0.00701 0.00392 -3.13962 D30 -3.14114 -0.00011 0.00224 -0.00250 -0.00026 -3.14140 D31 0.00070 0.00001 0.00038 -0.00066 -0.00028 0.00043 D32 -0.00326 0.00005 0.00049 -0.00304 -0.00255 -0.00582 D33 3.13851 0.00018 -0.00068 0.00011 -0.00057 3.13794 D34 3.13808 -0.00008 0.00235 -0.00489 -0.00254 3.13554 D35 -0.00333 0.00005 0.00119 -0.00174 -0.00055 -0.00388 D36 -0.00012 0.00004 0.00025 0.00008 0.00033 0.00021 D37 3.13943 0.00020 0.00095 -0.00167 -0.00072 3.13870 D38 3.14129 -0.00009 0.00141 -0.00306 -0.00165 3.13964 D39 -0.00235 0.00007 0.00211 -0.00480 -0.00270 -0.00505 D40 -2.74309 0.00008 -0.03163 -0.01306 -0.04466 -2.78775 D41 0.38960 0.00106 0.00098 0.00146 0.00244 0.39204 D42 1.43337 -0.00134 -0.03840 -0.01369 -0.05209 1.38128 D43 -1.71713 -0.00036 -0.00579 0.00083 -0.00498 -1.72211 D44 -0.59595 -0.00006 -0.03100 -0.01324 -0.04423 -0.64019 D45 2.53673 0.00092 0.00161 0.00128 0.00287 2.53960 Item Value Threshold Converged? Maximum Force 0.004012 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.313580 0.001800 NO RMS Displacement 0.093806 0.001200 NO Predicted change in Energy=-2.366201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368116 0.511439 0.111022 2 6 0 -0.208462 0.300155 1.599534 3 6 0 0.872667 -0.420436 2.114789 4 6 0 1.012531 -0.628338 3.487653 5 6 0 0.061999 -0.123655 4.371479 6 6 0 -1.029510 0.588173 3.870568 7 6 0 -1.160486 0.796122 2.500718 8 1 0 -2.017622 1.350369 2.123582 9 1 0 -1.780477 0.984567 4.549322 10 1 0 0.169730 -0.282676 5.440918 11 1 0 1.867418 -1.184624 3.863431 12 1 0 1.619998 -0.821087 1.432383 13 6 0 -1.239667 -0.566152 -0.577691 14 6 0 -1.236835 -0.462495 -2.065916 15 1 0 -2.028022 -0.915217 -2.655074 16 1 0 -0.423513 0.037589 -2.582505 17 1 0 -0.870814 -1.554024 -0.243458 18 1 0 -2.270041 -0.505957 -0.195139 19 1 0 -0.814837 1.495966 -0.080997 20 1 0 0.618674 0.510299 -0.367289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511886 0.000000 3 C 2.534367 1.397704 0.000000 4 C 3.821900 2.432677 1.395543 0.000000 5 C 4.328954 2.817169 2.416176 1.392610 0.000000 6 C 3.818052 2.432010 2.778188 2.407583 1.396068 7 C 2.533682 1.401594 2.400555 2.779412 2.416652 8 H 2.734058 2.156533 3.389631 3.867531 3.398619 9 H 4.681573 3.411876 3.865250 3.395512 2.157430 10 H 5.415505 3.903710 3.402386 2.155236 1.086551 11 H 4.685596 3.411609 2.152036 1.086966 2.154833 12 H 2.733901 2.151368 1.088441 2.151814 3.398831 13 C 1.547620 2.560114 3.425294 4.647934 5.136577 14 C 2.538164 3.882616 4.682954 5.994104 6.575852 15 H 3.527311 4.784310 5.604498 6.860055 7.373412 16 H 2.735451 4.195789 4.894328 6.273158 6.972777 17 H 2.155110 2.696907 3.144213 4.280779 4.920745 18 H 2.178566 2.849698 3.901243 4.934898 5.141844 19 H 1.098055 2.149846 3.367750 4.537313 4.818356 20 H 1.096602 2.143993 2.662986 4.038836 4.813285 6 7 8 9 10 6 C 0.000000 7 C 1.391721 0.000000 8 H 2.146920 1.088165 0.000000 9 H 1.087100 2.148646 2.464602 0.000000 10 H 2.159295 3.402654 4.296052 2.490814 0.000000 11 H 3.396330 3.866334 4.954473 4.299183 2.486790 12 H 3.866608 3.389365 4.292465 4.953678 4.296687 13 C 4.600396 3.367293 3.402226 5.383629 6.187925 14 C 6.032307 4.737520 4.631198 6.793446 7.639589 15 H 6.770614 5.501227 5.288529 7.454782 8.412806 16 H 6.504809 5.192077 5.139245 7.321276 8.051698 17 H 4.641056 3.624583 3.918360 5.499333 5.917025 18 H 4.389306 3.192831 2.980961 4.997123 6.145525 19 H 4.060177 2.697129 2.515563 4.757504 5.884257 20 H 4.547748 3.387118 3.722931 5.491259 5.879255 11 12 13 14 15 11 H 0.000000 12 H 2.470500 0.000000 13 C 5.455277 3.504721 0.000000 14 C 6.731642 4.530803 1.491833 0.000000 15 H 7.598548 5.479435 2.249193 1.085377 0.000000 16 H 6.949263 4.586130 2.247196 1.085560 1.867500 17 H 4.949839 3.090272 1.106190 2.155635 2.750109 18 H 5.835336 4.228538 1.100745 2.137572 2.505464 19 H 5.471614 3.686119 2.163219 2.820205 3.729812 20 H 4.725581 2.452357 2.157880 2.697141 3.777705 16 17 18 19 20 16 H 0.000000 17 H 2.864342 0.000000 18 H 3.066697 1.748890 0.000000 19 H 2.921908 3.054827 2.477568 0.000000 20 H 2.493349 2.548595 3.067097 1.763082 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417059 -0.002787 -0.689096 2 6 0 0.058754 -0.008124 -0.360847 3 6 0 0.749292 -1.206421 -0.158809 4 6 0 2.108216 -1.211303 0.158752 5 6 0 2.799849 -0.009665 0.289411 6 6 0 2.120693 1.195578 0.101950 7 6 0 0.766569 1.193309 -0.219342 8 1 0 0.248831 2.140016 -0.360040 9 1 0 2.647939 2.140729 0.204356 10 1 0 3.858329 -0.010997 0.534794 11 1 0 2.624050 -2.157277 0.302078 12 1 0 0.217496 -2.151081 -0.256341 13 6 0 -2.328244 0.116547 0.556146 14 6 0 -3.775585 -0.070036 0.246377 15 1 0 -4.539800 0.298606 0.923222 16 1 0 -4.084131 -0.608915 -0.644045 17 1 0 -1.977093 -0.626877 1.296193 18 1 0 -2.166268 1.092567 1.038629 19 1 0 -1.645733 0.828417 -1.369194 20 1 0 -1.678522 -0.927770 -1.216904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4403990 0.8742601 0.7802040 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.9362043197 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.61D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999243 -0.038443 -0.000127 0.005972 Ang= -4.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521031068 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583065 0.000303601 -0.001298664 2 6 -0.002713043 0.000901952 -0.000400626 3 6 0.002607236 -0.001138978 -0.000317253 4 6 0.001431098 -0.001310680 -0.000829670 5 6 -0.000919272 0.000394870 0.001336797 6 6 -0.000670416 -0.000112690 0.002566572 7 6 -0.001181248 0.000580435 -0.001674425 8 1 0.000405122 0.000563966 -0.000445009 9 1 0.000127556 0.000041179 0.000223752 10 1 -0.000106863 0.000102828 0.000191044 11 1 0.000053755 -0.000068266 0.000119835 12 1 0.000190475 0.000397035 0.000034423 13 6 0.000993598 0.000160728 0.001598897 14 6 -0.001213453 0.000792519 0.002568127 15 1 0.000912586 0.000033682 -0.000864105 16 1 -0.000119707 -0.000807994 -0.001284160 17 1 -0.000522631 -0.000668313 -0.001614371 18 1 0.000402774 -0.000519167 0.000444922 19 1 0.001087358 -0.000147627 -0.000189941 20 1 0.000818139 0.000500919 -0.000166147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713043 RMS 0.001024471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825018 RMS 0.000684031 Search for a local minimum. Step number 20 out of a maximum of 108 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 19 20 DE= -3.43D-04 DEPred=-2.37D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 8.4853D-01 1.2165D+00 Trust test= 1.45D+00 RLast= 4.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00041 0.00266 0.00520 0.01503 Eigenvalues --- 0.01742 0.01762 0.01765 0.01765 0.01770 Eigenvalues --- 0.01777 0.01823 0.02033 0.03531 0.03950 Eigenvalues --- 0.04821 0.05169 0.06602 0.09667 0.11633 Eigenvalues --- 0.12934 0.14009 0.15786 0.15996 0.16003 Eigenvalues --- 0.16035 0.16055 0.16100 0.21714 0.21957 Eigenvalues --- 0.22027 0.23215 0.23318 0.27487 0.28518 Eigenvalues --- 0.30184 0.33724 0.34207 0.34512 0.34773 Eigenvalues --- 0.34813 0.34814 0.34834 0.34849 0.34901 Eigenvalues --- 0.35060 0.36317 0.36813 0.38533 0.40955 Eigenvalues --- 0.41560 0.42037 0.46069 0.68708 Eigenvalue 1 is 5.39D-05 Eigenvector: D3 D1 D4 D2 D5 1 -0.38948 -0.36934 -0.36864 -0.34849 -0.34250 D6 D45 D41 D43 D10 1 -0.32166 -0.24462 -0.24423 -0.20950 0.10715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-1.28155106D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.12034446 RMS(Int)= 0.00750474 Iteration 2 RMS(Cart)= 0.01000362 RMS(Int)= 0.00132217 Iteration 3 RMS(Cart)= 0.00008781 RMS(Int)= 0.00132118 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00132118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85705 0.00066 -0.00488 0.00715 0.00227 2.85932 R2 2.92458 0.00007 -0.00675 -0.00153 -0.00828 2.91630 R3 2.07502 -0.00054 -0.00124 -0.00066 -0.00189 2.07313 R4 2.07228 0.00081 0.00433 0.00543 0.00975 2.08203 R5 2.64128 0.00272 0.00499 0.01072 0.01572 2.65700 R6 2.64863 0.00100 0.00010 -0.00329 -0.00319 2.64544 R7 2.63719 0.00086 -0.00062 -0.00483 -0.00544 2.63175 R8 2.05685 -0.00004 0.00105 -0.00070 0.00035 2.05720 R9 2.63165 0.00257 0.00674 0.00771 0.01444 2.64609 R10 2.05407 0.00012 0.00026 0.00007 0.00033 2.05439 R11 2.63819 0.00084 0.00058 -0.00388 -0.00331 2.63488 R12 2.05328 0.00016 0.00050 0.00018 0.00068 2.05396 R13 2.62997 0.00283 0.00681 0.00978 0.01659 2.64656 R14 2.05432 0.00007 0.00009 -0.00050 -0.00040 2.05392 R15 2.05633 0.00012 0.00042 -0.00203 -0.00161 2.05472 R16 2.81916 -0.00042 -0.00566 -0.00124 -0.00690 2.81225 R17 2.09040 -0.00007 0.00437 0.00049 0.00486 2.09525 R18 2.08011 -0.00025 0.00229 -0.00093 0.00136 2.08147 R19 2.05106 -0.00021 -0.00123 -0.00092 -0.00215 2.04892 R20 2.05141 0.00015 0.00067 0.00090 0.00157 2.05298 A1 1.98264 -0.00165 -0.01201 0.00453 -0.00745 1.97519 A2 1.91817 0.00012 -0.00028 -0.00292 -0.00319 1.91498 A3 1.91162 0.00063 0.00752 -0.00425 0.00327 1.91489 A4 1.89375 0.00093 0.00523 0.00856 0.01376 1.90752 A5 1.88802 0.00068 0.00748 0.00983 0.01730 1.90532 A6 1.86580 -0.00065 -0.00774 -0.01687 -0.02470 1.84111 A7 2.11376 -0.00045 -0.00238 -0.02044 -0.02288 2.09088 A8 2.10813 0.00005 -0.00111 0.01857 0.01739 2.12552 A9 2.06100 0.00040 0.00300 0.00255 0.00547 2.06647 A10 2.11412 -0.00036 -0.00278 -0.00164 -0.00443 2.10968 A11 2.08259 0.00015 0.00080 0.00002 0.00082 2.08341 A12 2.08647 0.00021 0.00199 0.00160 0.00360 2.09006 A13 2.09664 0.00002 0.00088 -0.00038 0.00048 2.09713 A14 2.08882 0.00008 -0.00031 0.00249 0.00218 2.09099 A15 2.09773 -0.00010 -0.00057 -0.00209 -0.00266 2.09507 A16 2.08371 0.00037 0.00162 0.00239 0.00398 2.08769 A17 2.09896 -0.00001 0.00004 -0.00056 -0.00051 2.09844 A18 2.10052 -0.00036 -0.00165 -0.00183 -0.00347 2.09704 A19 2.09778 -0.00028 -0.00251 -0.00067 -0.00320 2.09458 A20 2.09670 -0.00009 -0.00028 -0.00108 -0.00135 2.09534 A21 2.08871 0.00037 0.00279 0.00176 0.00456 2.09327 A22 2.11305 -0.00015 -0.00019 -0.00203 -0.00224 2.11081 A23 2.08567 -0.00042 -0.00636 -0.00037 -0.00672 2.07895 A24 2.08446 0.00058 0.00654 0.00242 0.00897 2.09342 A25 1.97631 0.00030 0.00772 0.00162 0.00922 1.98553 A26 1.87504 0.00141 0.00674 0.02444 0.03113 1.90617 A27 1.91178 -0.00044 -0.00425 0.00192 -0.00224 1.90954 A28 1.94211 -0.00124 0.00084 -0.01058 -0.01019 1.93191 A29 1.92269 0.00015 0.00117 -0.01060 -0.00947 1.91322 A30 1.82963 -0.00020 -0.01378 -0.00661 -0.02049 1.80915 A31 2.10730 0.00063 -0.00026 0.00181 -0.00588 2.10143 A32 2.10384 0.00104 0.00928 0.01140 0.01326 2.11710 A33 2.07143 -0.00169 -0.01018 -0.01743 -0.03528 2.03616 D1 1.61396 -0.00004 -0.33399 0.15000 -0.18398 1.42998 D2 -1.50101 -0.00005 -0.30234 0.11924 -0.18312 -1.68413 D3 -2.54397 0.00010 -0.33581 0.16208 -0.17372 -2.71769 D4 0.62424 0.00009 -0.30416 0.13132 -0.17286 0.45138 D5 -0.49912 -0.00025 -0.34094 0.13739 -0.20352 -0.70264 D6 2.66909 -0.00026 -0.30929 0.10663 -0.20266 2.46643 D7 -3.00097 -0.00037 -0.03003 -0.09502 -0.12519 -3.12617 D8 -0.84941 -0.00074 -0.01913 -0.08982 -0.10882 -0.95823 D9 1.12863 -0.00045 -0.03384 -0.08385 -0.11772 1.01091 D10 1.14343 -0.00009 -0.02539 -0.10060 -0.12608 1.01735 D11 -2.98820 -0.00046 -0.01449 -0.09539 -0.10971 -3.09791 D12 -1.01015 -0.00017 -0.02920 -0.08942 -0.11861 -1.12876 D13 -0.87472 -0.00017 -0.02295 -0.09041 -0.11350 -0.98822 D14 1.27684 -0.00054 -0.01204 -0.08521 -0.09713 1.17972 D15 -3.02830 -0.00025 -0.02676 -0.07923 -0.10603 -3.13433 D16 -3.12909 0.00036 0.03263 -0.01434 0.01829 -3.11080 D17 0.01809 0.00029 0.03131 -0.00958 0.02173 0.03983 D18 -0.01342 0.00036 0.00179 0.01586 0.01766 0.00424 D19 3.13377 0.00029 0.00047 0.02062 0.02110 -3.12832 D20 3.12505 -0.00026 -0.02971 0.01414 -0.01560 3.10945 D21 -0.01345 -0.00044 -0.02762 0.00728 -0.02035 -0.03380 D22 0.00929 -0.00025 0.00103 -0.01536 -0.01432 -0.00503 D23 -3.12921 -0.00043 0.00312 -0.02221 -0.01908 3.13490 D24 0.00807 -0.00023 -0.00630 -0.00115 -0.00743 0.00064 D25 -3.13198 -0.00012 0.00204 -0.01035 -0.00829 -3.14027 D26 -3.13913 -0.00016 -0.00499 -0.00592 -0.01090 3.13316 D27 0.00401 -0.00005 0.00336 -0.01512 -0.01175 -0.00775 D28 0.00174 -0.00003 0.00786 -0.01443 -0.00655 -0.00481 D29 -3.13962 0.00012 0.00783 -0.01071 -0.00286 3.14071 D30 -3.14140 -0.00014 -0.00052 -0.00518 -0.00569 3.13610 D31 0.00043 0.00001 -0.00055 -0.00145 -0.00200 -0.00157 D32 -0.00582 0.00013 -0.00510 0.01493 0.00983 0.00401 D33 3.13794 0.00020 -0.00114 0.01030 0.00915 -3.13609 D34 3.13554 -0.00001 -0.00507 0.01120 0.00615 -3.14150 D35 -0.00388 0.00006 -0.00111 0.00657 0.00547 0.00158 D36 0.00021 0.00001 0.00065 0.00011 0.00075 0.00095 D37 3.13870 0.00019 -0.00145 0.00696 0.00551 -3.13897 D38 3.13964 -0.00006 -0.00329 0.00472 0.00142 3.14106 D39 -0.00505 0.00011 -0.00539 0.01157 0.00618 0.00113 D40 -2.78775 0.00018 -0.08933 0.01808 -0.07075 -2.85850 D41 0.39204 0.00086 0.00488 0.14951 0.15379 0.54583 D42 1.38128 -0.00095 -0.10417 -0.00710 -0.11057 1.27071 D43 -1.72211 -0.00027 -0.00997 0.12433 0.11396 -1.60815 D44 -0.64019 -0.00006 -0.08846 0.01379 -0.07422 -0.71440 D45 2.53960 0.00062 0.00574 0.14522 0.15032 2.68992 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.492903 0.001800 NO RMS Displacement 0.122264 0.001200 NO Predicted change in Energy=-5.671223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399045 0.546657 0.116828 2 6 0 -0.244409 0.338618 1.607547 3 6 0 0.803638 -0.461058 2.096442 4 6 0 0.945340 -0.697337 3.461581 5 6 0 0.038623 -0.137820 4.370158 6 6 0 -1.002852 0.661483 3.900515 7 6 0 -1.140522 0.896877 2.526822 8 1 0 -1.951638 1.522351 2.161961 9 1 0 -1.707696 1.103549 4.599868 10 1 0 0.147575 -0.322095 5.435779 11 1 0 1.762920 -1.317420 3.820649 12 1 0 1.516940 -0.892861 1.396550 13 6 0 -1.131375 -0.615943 -0.585766 14 6 0 -1.272348 -0.434554 -2.056108 15 1 0 -1.980721 -1.033463 -2.617440 16 1 0 -0.526413 0.105723 -2.632235 17 1 0 -0.609981 -1.567250 -0.356614 18 1 0 -2.126376 -0.748993 -0.132452 19 1 0 -0.939456 1.482461 -0.072249 20 1 0 0.592411 0.681093 -0.344503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513088 0.000000 3 C 2.526025 1.406024 0.000000 4 C 3.813432 2.434368 1.392663 0.000000 5 C 4.330228 2.817644 2.420644 1.400253 0.000000 6 C 3.833283 2.436633 2.788940 2.415473 1.394317 7 C 2.545685 1.399906 2.410181 2.786775 2.420510 8 H 2.746834 2.150169 3.395548 3.874081 3.404914 9 H 4.703227 3.417647 3.875814 3.402571 2.154853 10 H 5.417080 3.904555 3.406009 2.162104 1.086911 11 H 4.676234 3.416087 2.150923 1.087139 2.160235 12 H 2.716780 2.159494 1.088624 2.151583 3.405562 13 C 1.543238 2.551180 3.310967 4.549768 5.114556 14 C 2.539111 3.882888 4.642638 5.952485 6.565332 15 H 3.531954 4.769476 5.504633 6.754947 7.328469 16 H 2.787112 4.255528 4.944761 6.320249 7.029373 17 H 2.176521 2.761142 3.039649 4.213595 4.980596 18 H 2.173597 2.784294 3.692676 4.728126 5.033314 19 H 1.097053 2.147832 3.393946 4.559817 4.828761 20 H 1.101764 2.151292 2.703209 4.063361 4.817191 6 7 8 9 10 6 C 0.000000 7 C 1.400499 0.000000 8 H 2.159597 1.087313 0.000000 9 H 1.086886 2.159148 2.485618 0.000000 10 H 2.155909 3.406922 4.304249 2.484600 0.000000 11 H 3.401754 3.873897 4.961198 4.302726 2.491717 12 H 3.877523 3.397467 4.295362 4.964391 4.303058 13 C 4.666375 3.460767 3.577029 5.493597 6.162878 14 C 6.062614 4.774236 4.699257 6.845240 7.626086 15 H 6.805352 5.558379 5.419936 7.531992 8.360025 16 H 6.573636 5.255370 5.198309 7.395566 8.107412 17 H 4.821281 3.829830 4.205818 5.736276 5.972949 18 H 4.417756 3.279105 3.233244 5.099221 6.029783 19 H 4.057201 2.671799 2.453120 4.749995 5.897155 20 H 4.534912 3.360673 3.669095 5.469531 5.883530 11 12 13 14 15 11 H 0.000000 12 H 2.473260 0.000000 13 C 5.318413 3.319614 0.000000 14 C 6.672974 4.462176 1.488180 0.000000 15 H 7.452816 5.325929 2.241297 1.084240 0.000000 16 H 6.993289 4.626399 2.252735 1.086389 1.847424 17 H 4.810676 2.837636 1.108760 2.147093 2.697256 18 H 5.574652 3.953770 1.101464 2.128071 2.505455 19 H 5.504256 3.719329 2.168832 2.778752 3.727211 20 H 4.765778 2.522568 2.170703 2.766150 3.837571 16 17 18 19 20 16 H 0.000000 17 H 2.825646 0.000000 18 H 3.088582 1.737599 0.000000 19 H 2.935905 3.080610 2.528199 0.000000 20 H 2.610849 2.549694 3.079272 1.750123 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417542 0.131617 -0.688208 2 6 0 0.060115 0.073878 -0.367846 3 6 0 0.697120 -1.172013 -0.230433 4 6 0 2.047670 -1.251596 0.100012 5 6 0 2.792573 -0.083179 0.301576 6 6 0 2.175678 1.159637 0.163850 7 6 0 0.817489 1.234389 -0.169514 8 1 0 0.338099 2.204152 -0.279038 9 1 0 2.748355 2.071187 0.313651 10 1 0 3.846491 -0.143873 0.560320 11 1 0 2.522963 -2.224144 0.200599 12 1 0 0.126160 -2.084454 -0.393403 13 6 0 -2.315590 -0.044973 0.554334 14 6 0 -3.772170 -0.011156 0.251167 15 1 0 -4.494649 0.138817 1.045592 16 1 0 -4.159387 -0.368546 -0.698873 17 1 0 -2.044459 -0.988655 1.069408 18 1 0 -2.073689 0.734057 1.294482 19 1 0 -1.654046 1.086599 -1.173595 20 1 0 -1.667904 -0.644766 -1.428769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4016120 0.8754763 0.7818228 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.6415238350 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.72D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998798 -0.048519 -0.000442 0.006882 Ang= -5.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521173558 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001844001 0.003115319 -0.000183497 2 6 0.003727324 -0.002654762 0.000199724 3 6 -0.001983857 0.001787891 -0.000021468 4 6 -0.001285548 0.000216102 0.002439289 5 6 0.001458675 -0.000871491 -0.001131499 6 6 -0.000003475 0.000154616 -0.003255334 7 6 0.000647295 -0.000984119 0.001574702 8 1 -0.000570002 0.000392192 0.000307391 9 1 -0.000163827 0.000229969 -0.000217996 10 1 0.000231785 -0.000022330 -0.000115183 11 1 0.000032854 0.000128848 0.000195302 12 1 -0.000356606 0.000059393 0.000121823 13 6 -0.002909521 -0.001610927 0.001333459 14 6 0.001553200 -0.000952394 -0.002027591 15 1 -0.001527070 -0.000366948 -0.000343524 16 1 0.000501014 0.000893082 0.000813476 17 1 0.001399155 0.002076376 -0.000415113 18 1 0.000447798 0.001075700 0.000273977 19 1 -0.001566878 -0.000784327 -0.000316842 20 1 -0.001476318 -0.001882189 0.000768902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727324 RMS 0.001356768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003150024 RMS 0.000824576 Search for a local minimum. Step number 21 out of a maximum of 108 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 20 21 DE= -1.42D-04 DEPred=-5.67D-04 R= 2.51D-01 Trust test= 2.51D-01 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00007 0.00041 0.00390 0.00624 0.01503 Eigenvalues --- 0.01753 0.01764 0.01765 0.01767 0.01769 Eigenvalues --- 0.01779 0.01816 0.02021 0.03624 0.03968 Eigenvalues --- 0.05026 0.05271 0.07565 0.09791 0.11520 Eigenvalues --- 0.13008 0.14084 0.15845 0.15997 0.16003 Eigenvalues --- 0.16041 0.16052 0.16169 0.21703 0.21995 Eigenvalues --- 0.22052 0.23298 0.23826 0.27628 0.28577 Eigenvalues --- 0.30538 0.33759 0.34354 0.34735 0.34790 Eigenvalues --- 0.34813 0.34816 0.34844 0.34848 0.34972 Eigenvalues --- 0.35061 0.36313 0.36786 0.38565 0.41209 Eigenvalues --- 0.41830 0.42038 0.45917 0.69819 Eigenvalue 1 is 6.77D-05 Eigenvector: D3 D1 D4 D5 D2 1 -0.42302 -0.41313 -0.40424 -0.40103 -0.39435 D6 D45 D41 D43 D17 1 -0.38225 -0.08238 -0.08168 -0.07295 0.03006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-5.91192802D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64597 0.75809 -0.40406 Iteration 1 RMS(Cart)= 0.01873306 RMS(Int)= 0.00076324 Iteration 2 RMS(Cart)= 0.00083134 RMS(Int)= 0.00012653 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00012653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85932 0.00049 -0.00179 0.00153 -0.00026 2.85906 R2 2.91630 -0.00042 0.00157 0.00587 0.00744 2.92374 R3 2.07313 0.00016 0.00042 -0.00087 -0.00045 2.07268 R4 2.08203 -0.00188 -0.00258 -0.00315 -0.00573 2.07630 R5 2.65700 -0.00178 -0.00456 -0.00279 -0.00734 2.64966 R6 2.64544 -0.00070 0.00115 -0.00048 0.00068 2.64612 R7 2.63175 0.00100 0.00180 0.00146 0.00326 2.63501 R8 2.05720 -0.00034 0.00009 -0.00064 -0.00055 2.05665 R9 2.64609 -0.00263 -0.00375 -0.00393 -0.00768 2.63841 R10 2.05439 0.00002 -0.00006 -0.00005 -0.00011 2.05428 R11 2.63488 0.00013 0.00129 0.00027 0.00155 2.63643 R12 2.05396 -0.00009 -0.00014 -0.00023 -0.00037 2.05360 R13 2.64656 -0.00299 -0.00450 -0.00446 -0.00896 2.63760 R14 2.05392 0.00006 0.00016 0.00002 0.00018 2.05410 R15 2.05472 0.00055 0.00066 0.00077 0.00142 2.05615 R16 2.81225 0.00144 0.00130 0.00355 0.00485 2.81710 R17 2.09525 -0.00121 -0.00084 -0.00272 -0.00356 2.09169 R18 2.08147 -0.00042 -0.00002 -0.00208 -0.00210 2.07937 R19 2.04892 0.00138 0.00051 0.00147 0.00198 2.05089 R20 2.05298 0.00036 -0.00042 0.00012 -0.00030 2.05268 A1 1.97519 0.00041 0.00021 -0.00399 -0.00380 1.97139 A2 1.91498 0.00054 0.00107 0.00428 0.00532 1.92030 A3 1.91489 -0.00002 0.00036 0.00020 0.00051 1.91540 A4 1.90752 -0.00123 -0.00382 -0.00489 -0.00870 1.89881 A5 1.90532 -0.00071 -0.00461 -0.00616 -0.01078 1.89454 A6 1.84111 0.00104 0.00718 0.01159 0.01875 1.85986 A7 2.09088 0.00315 0.00762 0.00750 0.01509 2.10597 A8 2.12552 -0.00256 -0.00638 -0.00618 -0.01259 2.11293 A9 2.06647 -0.00059 -0.00133 -0.00128 -0.00261 2.06385 A10 2.10968 0.00045 0.00101 0.00120 0.00222 2.11190 A11 2.08341 -0.00034 -0.00013 -0.00049 -0.00062 2.08278 A12 2.09006 -0.00012 -0.00087 -0.00072 -0.00160 2.08846 A13 2.09713 -0.00045 0.00001 -0.00086 -0.00084 2.09628 A14 2.09099 0.00042 -0.00083 0.00088 0.00004 2.09103 A15 2.09507 0.00003 0.00083 -0.00002 0.00080 2.09586 A16 2.08769 -0.00032 -0.00108 -0.00058 -0.00165 2.08604 A17 2.09844 -0.00007 0.00019 -0.00055 -0.00037 2.09808 A18 2.09704 0.00039 0.00090 0.00112 0.00201 2.09906 A19 2.09458 0.00063 0.00063 0.00118 0.00182 2.09639 A20 2.09534 0.00004 0.00042 0.00051 0.00093 2.09627 A21 2.09327 -0.00067 -0.00105 -0.00170 -0.00275 2.09051 A22 2.11081 0.00027 0.00075 0.00031 0.00108 2.11189 A23 2.07895 0.00040 0.00110 0.00174 0.00283 2.08178 A24 2.09342 -0.00067 -0.00185 -0.00206 -0.00392 2.08950 A25 1.98553 0.00014 -0.00170 -0.00375 -0.00552 1.98001 A26 1.90617 -0.00128 -0.00966 -0.01135 -0.02108 1.88510 A27 1.90954 -0.00053 -0.00007 -0.00136 -0.00140 1.90814 A28 1.93191 0.00018 0.00378 -0.00167 0.00195 1.93386 A29 1.91322 0.00059 0.00359 0.00768 0.01127 1.92449 A30 1.80915 0.00096 0.00447 0.01185 0.01631 1.82546 A31 2.10143 0.00036 0.00203 0.00593 0.00725 2.10868 A32 2.11710 -0.00125 -0.00282 -0.00495 -0.00847 2.10862 A33 2.03616 0.00101 0.01043 0.01114 0.02086 2.05702 D1 1.42998 0.00011 -0.00234 -0.01678 -0.01911 1.41087 D2 -1.68413 0.00016 0.00375 -0.01836 -0.01461 -1.69875 D3 -2.71769 -0.00080 -0.00634 -0.02273 -0.02908 -2.74677 D4 0.45138 -0.00075 -0.00025 -0.02431 -0.02459 0.42680 D5 -0.70264 0.00075 0.00317 -0.00622 -0.00302 -0.70566 D6 2.46643 0.00080 0.00926 -0.00780 0.00147 2.46790 D7 -3.12617 0.00047 0.03825 -0.01750 0.02070 -3.10546 D8 -0.95823 -0.00017 0.03466 -0.03113 0.00357 -0.95466 D9 1.01091 0.00001 0.03484 -0.02382 0.01101 1.02192 D10 1.01735 0.00040 0.03951 -0.01669 0.02278 1.04012 D11 -3.09791 -0.00025 0.03591 -0.03031 0.00564 -3.09226 D12 -1.12876 -0.00007 0.03609 -0.02300 0.01308 -1.11568 D13 -0.98822 0.00022 0.03555 -0.02446 0.01106 -0.97716 D14 1.17972 -0.00043 0.03195 -0.03808 -0.00607 1.17364 D15 -3.13433 -0.00025 0.03213 -0.03078 0.00136 -3.13296 D16 -3.11080 0.00003 0.00012 0.00103 0.00112 -3.10968 D17 0.03983 -0.00002 -0.00137 0.00273 0.00134 0.04117 D18 0.00424 -0.00005 -0.00589 0.00247 -0.00342 0.00082 D19 -3.12832 -0.00010 -0.00738 0.00417 -0.00319 -3.13151 D20 3.10945 0.00009 -0.00048 0.00006 -0.00046 3.10899 D21 -0.03380 0.00001 0.00162 -0.00425 -0.00266 -0.03646 D22 -0.00503 0.00008 0.00528 -0.00164 0.00365 -0.00138 D23 3.13490 0.00001 0.00738 -0.00594 0.00145 3.13635 D24 0.00064 -0.00004 0.00136 -0.00055 0.00080 0.00144 D25 -3.14027 0.00009 0.00335 0.00130 0.00465 -3.13562 D26 3.13316 0.00001 0.00285 -0.00226 0.00058 3.13374 D27 -0.00775 0.00013 0.00484 -0.00041 0.00443 -0.00332 D28 -0.00481 0.00010 0.00391 -0.00225 0.00166 -0.00314 D29 3.14071 0.00011 0.00260 0.00058 0.00318 -3.13930 D30 3.13610 -0.00002 0.00191 -0.00410 -0.00219 3.13391 D31 -0.00157 -0.00001 0.00059 -0.00127 -0.00068 -0.00225 D32 0.00401 -0.00007 -0.00451 0.00308 -0.00143 0.00258 D33 -3.13609 0.00001 -0.00347 0.00398 0.00050 -3.13559 D34 -3.14150 -0.00008 -0.00320 0.00024 -0.00295 3.13874 D35 0.00158 -0.00000 -0.00216 0.00114 -0.00102 0.00056 D36 0.00095 -0.00002 -0.00013 -0.00112 -0.00126 -0.00031 D37 -3.13897 0.00006 -0.00224 0.00321 0.00094 -3.13803 D38 3.14106 -0.00010 -0.00117 -0.00202 -0.00319 3.13787 D39 0.00113 -0.00002 -0.00328 0.00231 -0.00098 0.00015 D40 -2.85850 -0.00005 0.00700 0.09926 0.10629 -2.75220 D41 0.54583 -0.00073 -0.05346 0.04277 -0.01072 0.53511 D42 1.27071 0.00140 0.01810 0.11834 0.13648 1.40719 D43 -1.60815 0.00071 -0.04236 0.06184 0.01947 -1.58868 D44 -0.71440 -0.00020 0.00840 0.10062 0.10904 -0.60537 D45 2.68992 -0.00088 -0.05206 0.04413 -0.00798 2.68194 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.103452 0.001800 NO RMS Displacement 0.018827 0.001200 NO Predicted change in Energy=-3.054874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406032 0.548038 0.116621 2 6 0 -0.237365 0.333392 1.604737 3 6 0 0.803336 -0.466080 2.098473 4 6 0 0.942921 -0.699419 3.466095 5 6 0 0.038787 -0.136035 4.368579 6 6 0 -1.000515 0.663345 3.891870 7 6 0 -1.134817 0.893935 2.521858 8 1 0 -1.945781 1.521131 2.157367 9 1 0 -1.706522 1.111277 4.586448 10 1 0 0.147254 -0.315044 5.434949 11 1 0 1.760347 -1.317899 3.828090 12 1 0 1.516575 -0.902844 1.402054 13 6 0 -1.127859 -0.627187 -0.584495 14 6 0 -1.256480 -0.449402 -2.059003 15 1 0 -2.021280 -0.978719 -2.618246 16 1 0 -0.508838 0.103874 -2.620083 17 1 0 -0.577036 -1.557509 -0.347287 18 1 0 -2.119785 -0.768723 -0.129714 19 1 0 -0.970400 1.470159 -0.068260 20 1 0 0.578101 0.683728 -0.352719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512948 0.000000 3 C 2.533525 1.402137 0.000000 4 C 3.820314 2.434014 1.394389 0.000000 5 C 4.329546 2.816992 2.418025 1.396186 0.000000 6 C 3.823508 2.433566 2.783119 2.411504 1.395137 7 C 2.536915 1.400264 2.405272 2.783407 2.418380 8 H 2.735394 2.152860 3.392657 3.871460 3.402083 9 H 4.689123 3.413814 3.870073 3.399023 2.156237 10 H 5.416240 3.903706 3.403723 2.158058 1.086717 11 H 4.685074 3.414807 2.152449 1.087081 2.157012 12 H 2.730167 2.155380 1.088334 2.151912 3.401783 13 C 1.547174 2.551162 3.309651 4.549794 5.112263 14 C 2.539978 3.882571 4.639799 5.952023 6.564277 15 H 3.524132 4.768394 5.521657 6.773751 7.332784 16 H 2.774419 4.239751 4.930662 6.308284 7.014190 17 H 2.162818 2.738847 3.013036 4.193861 4.963791 18 H 2.175198 2.786841 3.687960 4.723855 5.029351 19 H 1.096813 2.151395 3.404393 4.567223 4.825335 20 H 1.098730 2.149268 2.716824 4.077932 4.822191 6 7 8 9 10 6 C 0.000000 7 C 1.395759 0.000000 8 H 2.153561 1.088067 0.000000 9 H 1.086981 2.153280 2.475007 0.000000 10 H 2.157710 3.404620 4.300567 2.488138 0.000000 11 H 3.398787 3.870455 4.958506 4.300603 2.487928 12 H 3.871418 3.392971 4.293490 4.958367 4.299394 13 C 4.660422 3.458799 3.577998 5.485960 6.160930 14 C 6.059424 4.775316 4.704881 6.841073 7.625473 15 H 6.791167 5.541960 5.390865 7.508314 8.366419 16 H 6.554410 5.239810 5.186275 7.374510 8.092558 17 H 4.804371 3.814799 4.198187 5.721879 5.958403 18 H 4.413244 3.281071 3.241056 5.093856 6.025841 19 H 4.041594 2.658529 2.430510 4.726201 5.892487 20 H 4.528684 3.352829 3.656740 5.458724 5.888996 11 12 13 14 15 11 H 0.000000 12 H 2.473327 0.000000 13 C 5.318808 3.318944 0.000000 14 C 6.671836 4.458066 1.490746 0.000000 15 H 7.481376 5.355836 2.248982 1.085287 0.000000 16 H 6.982090 4.614474 2.249724 1.086229 1.859970 17 H 4.791090 2.805706 1.106876 2.149307 2.752834 18 H 5.569670 3.948090 1.100353 2.137620 2.499319 19 H 5.514688 3.738718 2.165676 2.780219 3.688331 20 H 4.783657 2.545029 2.163912 2.749741 3.827940 16 17 18 19 20 16 H 0.000000 17 H 2.816106 0.000000 18 H 3.091685 1.746309 0.000000 19 H 2.931140 3.065839 2.517430 0.000000 20 H 2.580428 2.521411 3.072122 1.759899 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417868 0.144513 -0.686559 2 6 0 0.059421 0.069407 -0.368772 3 6 0 0.699025 -1.170695 -0.230774 4 6 0 2.051578 -1.248451 0.099186 5 6 0 2.791778 -0.081728 0.299680 6 6 0 2.169112 1.159322 0.163705 7 6 0 0.815088 1.230939 -0.167401 8 1 0 0.336752 2.202273 -0.275082 9 1 0 2.737648 2.073793 0.312156 10 1 0 3.846498 -0.140346 0.554796 11 1 0 2.529240 -2.220180 0.195760 12 1 0 0.130749 -2.084660 -0.392645 13 6 0 -2.313792 -0.051660 0.559469 14 6 0 -3.772103 -0.028512 0.251058 15 1 0 -4.499737 0.205189 1.021629 16 1 0 -4.143272 -0.374185 -0.709482 17 1 0 -2.028531 -1.007633 1.038964 18 1 0 -2.070259 0.717344 1.307867 19 1 0 -1.655018 1.113073 -1.143342 20 1 0 -1.677515 -0.623479 -1.428166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115568 0.8763809 0.7825587 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.8853194794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.66D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001549 -0.000058 -0.000457 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521433240 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079327 -0.000111531 -0.000453366 2 6 -0.000004717 -0.000255841 -0.000277203 3 6 0.000318816 0.000293320 -0.000259251 4 6 0.000165044 -0.000300591 0.000188781 5 6 0.000106940 0.000019145 0.000359007 6 6 -0.000257553 0.000078741 0.000144817 7 6 -0.000307759 0.000159373 -0.000022100 8 1 -0.000056686 0.000033531 0.000034389 9 1 -0.000048191 0.000033501 0.000059689 10 1 -0.000009152 0.000027822 0.000062964 11 1 0.000006283 -0.000031091 0.000016098 12 1 -0.000021881 -0.000064143 -0.000000405 13 6 -0.000261705 -0.000021422 0.000786745 14 6 -0.000273334 -0.000083267 0.000739650 15 1 0.000150214 0.000097215 -0.000418688 16 1 0.000045202 -0.000179522 -0.000232008 17 1 0.000078919 0.000207581 -0.000555506 18 1 0.000346443 0.000196509 -0.000207115 19 1 0.000104088 -0.000011743 0.000112635 20 1 -0.000160299 -0.000087586 -0.000079133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786745 RMS 0.000237610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547045 RMS 0.000163838 Search for a local minimum. Step number 22 out of a maximum of 108 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 21 22 DE= -2.60D-04 DEPred=-3.05D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.4270D+00 6.6271D-01 Trust test= 8.50D-01 RLast= 2.21D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00006 0.00043 0.00399 0.00683 0.01505 Eigenvalues --- 0.01748 0.01765 0.01765 0.01767 0.01770 Eigenvalues --- 0.01777 0.01816 0.02018 0.03611 0.04075 Eigenvalues --- 0.04917 0.05382 0.07815 0.09672 0.11582 Eigenvalues --- 0.13075 0.14026 0.15771 0.15997 0.16001 Eigenvalues --- 0.16044 0.16052 0.16119 0.21717 0.21984 Eigenvalues --- 0.22068 0.23307 0.23471 0.27481 0.28469 Eigenvalues --- 0.30487 0.33757 0.34269 0.34683 0.34805 Eigenvalues --- 0.34814 0.34822 0.34845 0.34856 0.34926 Eigenvalues --- 0.35065 0.36319 0.36811 0.38512 0.41175 Eigenvalues --- 0.41617 0.42036 0.45803 0.70854 Eigenvalue 1 is 6.42D-05 Eigenvector: D3 D1 D5 D4 D2 1 -0.40732 -0.40314 -0.40079 -0.39148 -0.38730 D6 D43 D42 D45 D44 1 -0.38495 -0.10194 -0.10096 -0.09438 -0.09340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 RFO step: Lambda=-2.07237025D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96518 0.26181 -1.36379 1.13680 Iteration 1 RMS(Cart)= 0.08178677 RMS(Int)= 0.00263578 Iteration 2 RMS(Cart)= 0.00337574 RMS(Int)= 0.00035629 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00035626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85906 0.00029 0.00330 -0.00143 0.00186 2.86092 R2 2.92374 -0.00025 0.00170 -0.00329 -0.00159 2.92215 R3 2.07268 -0.00008 0.00029 0.00046 0.00075 2.07342 R4 2.07630 -0.00012 -0.00005 -0.00074 -0.00078 2.07552 R5 2.64966 0.00026 0.00099 -0.00063 0.00035 2.65000 R6 2.64612 0.00055 -0.00080 0.00194 0.00113 2.64725 R7 2.63501 0.00051 -0.00100 0.00208 0.00108 2.63610 R8 2.05665 0.00001 -0.00050 0.00026 -0.00024 2.05641 R9 2.63841 0.00038 -0.00028 0.00067 0.00039 2.63880 R10 2.05428 0.00003 -0.00007 0.00012 0.00005 2.05434 R11 2.63643 0.00032 -0.00113 0.00162 0.00049 2.63692 R12 2.05360 0.00006 -0.00012 0.00026 0.00014 2.05374 R13 2.63760 0.00033 0.00020 0.00010 0.00031 2.63791 R14 2.05410 0.00008 -0.00015 0.00037 0.00022 2.05432 R15 2.05615 0.00005 -0.00065 0.00057 -0.00008 2.05606 R16 2.81710 -0.00010 0.00148 -0.00066 0.00083 2.81793 R17 2.09169 -0.00025 -0.00126 0.00026 -0.00099 2.09070 R18 2.07937 -0.00042 -0.00092 -0.00082 -0.00174 2.07763 R19 2.05089 0.00006 0.00014 0.00041 0.00055 2.05145 R20 2.05268 0.00006 -0.00001 0.00066 0.00065 2.05332 A1 1.97139 0.00019 0.00526 0.00062 0.00587 1.97726 A2 1.92030 -0.00021 -0.00075 -0.00166 -0.00240 1.91790 A3 1.91540 0.00012 -0.00355 0.00287 -0.00071 1.91469 A4 1.89881 -0.00001 0.00045 -0.00317 -0.00269 1.89612 A5 1.89454 -0.00012 0.00005 0.00053 0.00056 1.89510 A6 1.85986 0.00002 -0.00186 0.00082 -0.00101 1.85885 A7 2.10597 0.00029 -0.00437 0.00499 0.00068 2.10665 A8 2.11293 -0.00019 0.00502 -0.00452 0.00056 2.11349 A9 2.06385 -0.00009 -0.00037 -0.00067 -0.00101 2.06285 A10 2.11190 0.00001 0.00050 0.00030 0.00077 2.11267 A11 2.08278 0.00001 -0.00025 -0.00034 -0.00058 2.08220 A12 2.08846 -0.00002 -0.00026 0.00010 -0.00016 2.08830 A13 2.09628 0.00004 -0.00036 0.00034 -0.00003 2.09625 A14 2.09103 -0.00001 0.00067 -0.00043 0.00026 2.09129 A15 2.09586 -0.00003 -0.00031 0.00006 -0.00023 2.09563 A16 2.08604 -0.00004 0.00004 -0.00064 -0.00061 2.08543 A17 2.09808 0.00005 -0.00013 0.00051 0.00039 2.09846 A18 2.09906 -0.00002 0.00008 0.00015 0.00023 2.09929 A19 2.09639 0.00000 0.00064 -0.00001 0.00062 2.09701 A20 2.09627 -0.00001 -0.00018 0.00022 0.00005 2.09632 A21 2.09051 0.00001 -0.00045 -0.00022 -0.00067 2.08984 A22 2.11189 0.00008 -0.00044 0.00072 0.00026 2.11216 A23 2.08178 0.00002 0.00199 -0.00002 0.00198 2.08376 A24 2.08950 -0.00010 -0.00155 -0.00070 -0.00224 2.08726 A25 1.98001 0.00002 -0.00210 0.00041 -0.00165 1.97836 A26 1.88510 0.00022 0.00397 -0.00441 -0.00043 1.88466 A27 1.90814 -0.00009 0.00196 0.00050 0.00244 1.91058 A28 1.93386 -0.00033 -0.00286 -0.00171 -0.00444 1.92942 A29 1.92449 0.00004 -0.00321 0.00290 -0.00030 1.92419 A30 1.82546 0.00016 0.00261 0.00234 0.00495 1.83041 A31 2.10868 0.00046 -0.00144 0.00261 0.00319 2.11187 A32 2.10862 -0.00003 -0.00197 -0.00165 -0.00160 2.10703 A33 2.05702 -0.00045 -0.00295 -0.00242 -0.00333 2.05369 D1 1.41087 0.00015 0.14874 -0.00157 0.14717 1.55804 D2 -1.69875 0.00010 0.13079 0.00592 0.13675 -1.56200 D3 -2.74677 0.00012 0.15245 -0.00642 0.14601 -2.60076 D4 0.42680 0.00007 0.13450 0.00107 0.13559 0.56239 D5 -0.70566 0.00009 0.14770 -0.00470 0.14296 -0.56270 D6 2.46790 0.00004 0.12975 0.00278 0.13254 2.60044 D7 -3.10546 -0.00007 -0.01207 0.00333 -0.00870 -3.11416 D8 -0.95466 -0.00032 -0.01395 -0.00180 -0.01580 -0.97046 D9 1.02192 -0.00007 -0.00787 -0.00111 -0.00897 1.01295 D10 1.04012 0.00008 -0.01498 0.00732 -0.00763 1.03249 D11 -3.09226 -0.00017 -0.01687 0.00218 -0.01473 -3.10700 D12 -1.11568 0.00009 -0.01078 0.00288 -0.00790 -1.12359 D13 -0.97716 0.00012 -0.01310 0.00776 -0.00530 -0.98246 D14 1.17364 -0.00013 -0.01499 0.00262 -0.01240 1.16124 D15 -3.13296 0.00013 -0.00891 0.00332 -0.00557 -3.13854 D16 -3.10968 -0.00001 -0.01443 0.00548 -0.00892 -3.11860 D17 0.04117 -0.00007 -0.01291 -0.00128 -0.01416 0.02701 D18 0.00082 0.00003 0.00311 -0.00187 0.00124 0.00206 D19 -3.13151 -0.00002 0.00463 -0.00863 -0.00401 -3.13552 D20 3.10899 0.00005 0.01336 -0.00292 0.01051 3.11950 D21 -0.03646 0.00004 0.01117 -0.00177 0.00946 -0.02700 D22 -0.00138 -0.00001 -0.00397 0.00429 0.00031 -0.00107 D23 3.13635 -0.00002 -0.00615 0.00544 -0.00074 3.13562 D24 0.00144 -0.00006 0.00187 -0.00593 -0.00407 -0.00262 D25 -3.13562 -0.00003 -0.00320 0.00064 -0.00258 -3.13820 D26 3.13374 -0.00000 0.00034 0.00084 0.00120 3.13494 D27 -0.00332 0.00003 -0.00473 0.00742 0.00269 -0.00063 D28 -0.00314 0.00005 -0.00601 0.01131 0.00528 0.00214 D29 -3.13930 0.00003 -0.00521 0.00690 0.00168 -3.13762 D30 3.13391 0.00003 -0.00092 0.00472 0.00379 3.13770 D31 -0.00225 0.00001 -0.00011 0.00030 0.00019 -0.00206 D32 0.00258 -0.00003 0.00518 -0.00893 -0.00375 -0.00117 D33 -3.13559 -0.00001 0.00271 -0.00492 -0.00220 -3.13779 D34 3.13874 -0.00001 0.00438 -0.00451 -0.00014 3.13859 D35 0.00056 0.00001 0.00191 -0.00050 0.00141 0.00197 D36 -0.00031 0.00001 -0.00016 0.00110 0.00096 0.00065 D37 -3.13803 0.00002 0.00204 -0.00006 0.00200 -3.13603 D38 3.13787 -0.00001 0.00231 -0.00290 -0.00059 3.13729 D39 0.00015 -0.00000 0.00450 -0.00405 0.00046 0.00061 D40 -2.75220 0.00001 0.03101 -0.00539 0.02555 -2.72665 D41 0.53511 0.00015 0.03251 0.00673 0.03935 0.57446 D42 1.40719 -0.00004 0.02936 0.00133 0.03057 1.43776 D43 -1.58868 0.00009 0.03086 0.01345 0.04437 -1.54431 D44 -0.60537 -0.00006 0.02964 -0.00225 0.02731 -0.57805 D45 2.68194 0.00007 0.03113 0.00988 0.04111 2.72306 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.246063 0.001800 NO RMS Displacement 0.082081 0.001200 NO Predicted change in Energy=-8.805115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358909 0.513259 0.109255 2 6 0 -0.212622 0.307624 1.602009 3 6 0 0.859395 -0.432494 2.121152 4 6 0 0.986251 -0.649435 3.493291 5 6 0 0.039896 -0.124630 4.375850 6 6 0 -1.031981 0.614377 3.873770 7 6 0 -1.154314 0.827198 2.499603 8 1 0 -1.990846 1.409189 2.118428 9 1 0 -1.772653 1.030599 4.551963 10 1 0 0.138733 -0.289258 5.445546 11 1 0 1.827062 -1.223536 3.874407 12 1 0 1.604558 -0.839626 1.440586 13 6 0 -1.179430 -0.599302 -0.583636 14 6 0 -1.292968 -0.417991 -2.059394 15 1 0 -2.112903 -0.861420 -2.615773 16 1 0 -0.484051 0.033724 -2.627062 17 1 0 -0.705753 -1.570729 -0.347055 18 1 0 -2.178958 -0.654540 -0.129051 19 1 0 -0.840189 1.479129 -0.089069 20 1 0 0.634296 0.557881 -0.357488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513935 0.000000 3 C 2.535043 1.402321 0.000000 4 C 3.822697 2.435201 1.394962 0.000000 5 C 4.332410 2.818653 2.418681 1.396395 0.000000 6 C 3.825549 2.434409 2.782968 2.411482 1.395398 7 C 2.538699 1.400863 2.405218 2.783861 2.419177 8 H 2.739103 2.154580 3.393476 3.871858 3.401833 9 H 4.690838 3.414472 3.870034 3.399243 2.156596 10 H 5.419195 3.905444 3.404624 2.158544 1.086794 11 H 4.687355 3.415927 2.153144 1.087108 2.157081 12 H 2.730923 2.155083 1.088207 2.152225 3.402229 13 C 1.546333 2.556223 3.391240 4.616711 5.129188 14 C 2.538254 3.885812 4.702110 6.006722 6.578370 15 H 3.520230 4.771522 5.608654 6.853492 7.352564 16 H 2.780836 4.246615 4.956586 6.331447 7.024271 17 H 2.161372 2.751407 3.136450 4.296501 4.995301 18 H 2.175574 2.790843 3.787388 4.810398 5.049579 19 H 1.097208 2.150815 3.380527 4.549721 4.825152 20 H 1.098316 2.149309 2.678651 4.050924 4.819090 6 7 8 9 10 6 C 0.000000 7 C 1.395920 0.000000 8 H 2.152295 1.088023 0.000000 9 H 1.087098 2.153113 2.472454 0.000000 10 H 2.158149 3.405440 4.299947 2.488757 0.000000 11 H 3.398831 3.870943 4.958944 4.300948 2.488334 12 H 3.871156 3.392815 4.294597 4.958222 4.300145 13 C 4.622037 3.397337 3.463176 5.420596 6.179378 14 C 6.027963 4.728021 4.613006 6.785172 7.641365 15 H 6.742444 5.471508 5.251974 7.421048 8.389404 16 H 6.549673 5.230827 5.165464 7.361566 8.103035 17 H 4.764083 3.748963 4.075535 5.648501 5.992458 18 H 4.352963 3.186733 3.057046 4.991660 6.048244 19 H 4.060625 2.687919 2.490371 4.754981 5.892150 20 H 4.547881 3.381513 3.707595 5.488131 5.885443 11 12 13 14 15 11 H 0.000000 12 H 2.473941 0.000000 13 C 5.413207 3.450480 0.000000 14 C 6.752295 4.563254 1.491183 0.000000 15 H 7.601111 5.502185 2.251591 1.085579 0.000000 16 H 7.013633 4.655189 2.249415 1.086572 1.858647 17 H 4.935225 3.011264 1.106350 2.146096 2.762294 18 H 5.692067 4.100366 1.099434 2.137091 2.496187 19 H 5.488876 3.700439 2.163228 2.772410 3.671813 20 H 4.743952 2.475380 2.163289 2.750119 3.829017 16 17 18 19 20 16 H 0.000000 17 H 2.796757 0.000000 18 H 3.096204 1.748502 0.000000 19 H 2.942353 3.063701 2.519215 0.000000 20 H 2.583874 2.515318 3.071896 1.759219 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419097 0.009093 -0.691390 2 6 0 0.059060 0.005665 -0.364223 3 6 0 0.748694 -1.201304 -0.179468 4 6 0 2.104399 -1.212301 0.148957 5 6 0 2.799199 -0.010019 0.296230 6 6 0 2.126211 1.198842 0.114907 7 6 0 0.769241 1.203599 -0.212512 8 1 0 0.254711 2.151331 -0.356929 9 1 0 2.658022 2.140725 0.223600 10 1 0 3.856305 -0.016243 0.548438 11 1 0 2.620162 -2.159625 0.284492 12 1 0 0.215959 -2.142694 -0.298521 13 6 0 -2.322888 0.029304 0.563162 14 6 0 -3.778956 -0.004846 0.243278 15 1 0 -4.514498 0.377803 0.944019 16 1 0 -4.143663 -0.543744 -0.626905 17 1 0 -2.044585 -0.832574 1.198554 18 1 0 -2.087356 0.915175 1.170213 19 1 0 -1.661869 0.880338 -1.312565 20 1 0 -1.668363 -0.878697 -1.288041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4261010 0.8731146 0.7797243 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.6219535795 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.67D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999249 0.038338 0.000247 -0.005683 Ang= 4.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521464090 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297626 0.000783045 0.000078828 2 6 0.001122370 -0.000303850 -0.000335615 3 6 -0.000394621 -0.000103160 -0.000255274 4 6 -0.000052400 0.000062181 0.000401399 5 6 0.000220208 -0.000447575 -0.000070897 6 6 -0.000322091 0.000200014 -0.000218387 7 6 -0.000325929 0.000033894 0.000227159 8 1 -0.000026132 0.000137558 -0.000186591 9 1 0.000024975 0.000016947 0.000026915 10 1 0.000002917 0.000063665 -0.000000989 11 1 0.000034816 0.000026990 -0.000033716 12 1 0.000074860 0.000069680 -0.000033810 13 6 -0.000036299 -0.000370019 0.000069287 14 6 -0.000215507 0.000069156 0.000277708 15 1 0.000184152 0.000079686 -0.000075042 16 1 -0.000045403 -0.000135865 -0.000046740 17 1 0.000012307 -0.000104613 -0.000007301 18 1 0.000123912 0.000031125 0.000042397 19 1 0.000039946 -0.000058746 0.000036500 20 1 -0.000124456 -0.000050113 0.000104168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122370 RMS 0.000246828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849020 RMS 0.000177709 Search for a local minimum. Step number 23 out of a maximum of 108 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 20 21 22 23 DE= -3.08D-05 DEPred=-8.81D-05 R= 3.50D-01 Trust test= 3.50D-01 RLast= 3.57D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00092 0.00341 0.00536 0.01433 Eigenvalues --- 0.01674 0.01760 0.01765 0.01766 0.01768 Eigenvalues --- 0.01773 0.01805 0.02040 0.02404 0.03994 Eigenvalues --- 0.04334 0.05375 0.07651 0.09305 0.10895 Eigenvalues --- 0.13031 0.13975 0.15155 0.15989 0.15998 Eigenvalues --- 0.16020 0.16053 0.16100 0.21518 0.21728 Eigenvalues --- 0.22048 0.22160 0.23313 0.26445 0.28138 Eigenvalues --- 0.30339 0.33723 0.33987 0.34603 0.34802 Eigenvalues --- 0.34814 0.34819 0.34837 0.34851 0.34908 Eigenvalues --- 0.35092 0.36265 0.36874 0.38336 0.40996 Eigenvalues --- 0.41628 0.42039 0.45406 0.70370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 RFO step: Lambda=-3.49949300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45675 0.79693 -0.00182 -0.98167 0.72982 Iteration 1 RMS(Cart)= 0.00849417 RMS(Int)= 0.00016143 Iteration 2 RMS(Cart)= 0.00005880 RMS(Int)= 0.00015474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86092 -0.00040 0.00127 -0.00119 0.00008 2.86101 R2 2.92215 0.00018 0.00313 -0.00246 0.00067 2.92282 R3 2.07342 -0.00008 -0.00055 0.00018 -0.00037 2.07306 R4 2.07552 -0.00016 -0.00015 -0.00063 -0.00078 2.07473 R5 2.65000 -0.00026 0.00009 -0.00050 -0.00041 2.64959 R6 2.64725 0.00023 -0.00128 0.00189 0.00061 2.64786 R7 2.63610 0.00026 -0.00091 0.00174 0.00084 2.63693 R8 2.05641 0.00005 -0.00030 0.00029 -0.00001 2.05640 R9 2.63880 -0.00008 -0.00098 0.00076 -0.00022 2.63858 R10 2.05434 0.00000 -0.00007 0.00008 0.00002 2.05435 R11 2.63692 0.00035 -0.00092 0.00146 0.00055 2.63747 R12 2.05374 -0.00001 -0.00018 0.00021 0.00003 2.05377 R13 2.63791 -0.00015 -0.00075 0.00029 -0.00046 2.63745 R14 2.05432 0.00001 -0.00021 0.00033 0.00012 2.05443 R15 2.05606 0.00016 -0.00015 0.00047 0.00032 2.05638 R16 2.81793 -0.00015 0.00111 -0.00089 0.00021 2.81814 R17 2.09070 0.00010 -0.00073 0.00014 -0.00059 2.09010 R18 2.07763 -0.00010 -0.00008 -0.00111 -0.00119 2.07644 R19 2.05145 -0.00013 0.00011 0.00019 0.00029 2.05174 R20 2.05332 -0.00007 -0.00028 0.00055 0.00027 2.05359 A1 1.97726 -0.00085 -0.00165 0.00001 -0.00164 1.97562 A2 1.91790 0.00023 0.00195 -0.00237 -0.00043 1.91748 A3 1.91469 0.00024 -0.00141 0.00287 0.00145 1.91614 A4 1.89612 0.00030 0.00081 -0.00146 -0.00064 1.89548 A5 1.89510 0.00021 -0.00141 0.00070 -0.00071 1.89439 A6 1.85885 -0.00009 0.00191 0.00027 0.00218 1.86103 A7 2.10665 0.00059 -0.00144 0.00386 0.00244 2.10910 A8 2.11349 -0.00079 0.00129 -0.00367 -0.00236 2.11114 A9 2.06285 0.00019 0.00017 -0.00031 -0.00014 2.06271 A10 2.11267 -0.00011 0.00004 0.00002 0.00006 2.11273 A11 2.08220 0.00004 0.00007 -0.00011 -0.00003 2.08218 A12 2.08830 0.00007 -0.00014 0.00011 -0.00003 2.08828 A13 2.09625 -0.00001 -0.00040 0.00035 -0.00005 2.09621 A14 2.09129 -0.00003 0.00053 -0.00049 0.00005 2.09134 A15 2.09563 0.00005 -0.00014 0.00012 -0.00001 2.09562 A16 2.08543 0.00007 0.00032 -0.00038 -0.00005 2.08538 A17 2.09846 -0.00000 -0.00045 0.00050 0.00005 2.09852 A18 2.09929 -0.00007 0.00011 -0.00012 -0.00000 2.09929 A19 2.09701 -0.00010 0.00023 -0.00022 0.00001 2.09703 A20 2.09632 0.00002 -0.00003 0.00013 0.00011 2.09643 A21 2.08984 0.00007 -0.00020 0.00008 -0.00012 2.08972 A22 2.11216 -0.00005 -0.00036 0.00054 0.00016 2.11232 A23 2.08376 -0.00013 0.00027 -0.00022 0.00005 2.08381 A24 2.08726 0.00018 0.00009 -0.00031 -0.00022 2.08704 A25 1.97836 -0.00000 -0.00100 0.00021 -0.00078 1.97757 A26 1.88466 0.00007 0.00027 -0.00141 -0.00115 1.88351 A27 1.91058 -0.00010 -0.00069 -0.00007 -0.00076 1.90982 A28 1.92942 -0.00002 0.00004 -0.00277 -0.00271 1.92672 A29 1.92419 0.00006 0.00021 0.00176 0.00197 1.92616 A30 1.83041 -0.00001 0.00132 0.00240 0.00371 1.83412 A31 2.11187 0.00017 -0.00128 0.00331 0.00291 2.11478 A32 2.10703 -0.00001 -0.00133 -0.00107 -0.00152 2.10551 A33 2.05369 -0.00017 0.00193 -0.00427 -0.00145 2.05224 D1 1.55804 -0.00015 -0.00926 -0.00225 -0.01152 1.54652 D2 -1.56200 0.00001 -0.01379 0.00489 -0.00888 -1.57088 D3 -2.60076 -0.00018 -0.00791 -0.00586 -0.01379 -2.61454 D4 0.56239 -0.00002 -0.01244 0.00129 -0.01115 0.55124 D5 -0.56270 -0.00001 -0.00528 -0.00524 -0.01053 -0.57323 D6 2.60044 0.00015 -0.00981 0.00190 -0.00789 2.59255 D7 -3.11416 -0.00000 -0.01059 0.00530 -0.00528 -3.11944 D8 -0.97046 0.00002 -0.01094 0.00087 -0.01008 -0.98053 D9 1.01295 -0.00000 -0.00963 0.00292 -0.00671 1.00623 D10 1.03249 0.00005 -0.01257 0.00939 -0.00317 1.02932 D11 -3.10700 0.00007 -0.01291 0.00496 -0.00797 -3.11496 D12 -1.12359 0.00005 -0.01161 0.00700 -0.00461 -1.12819 D13 -0.98246 -0.00011 -0.01453 0.00947 -0.00503 -0.98749 D14 1.16124 -0.00009 -0.01487 0.00505 -0.00983 1.15141 D15 -3.13854 -0.00011 -0.01357 0.00709 -0.00647 3.13818 D16 -3.11860 0.00016 -0.00217 0.00582 0.00368 -3.11492 D17 0.02701 0.00019 0.00208 0.00074 0.00286 0.02986 D18 0.00206 -0.00000 0.00225 -0.00117 0.00109 0.00314 D19 -3.13552 0.00002 0.00651 -0.00624 0.00026 -3.13526 D20 3.11950 -0.00017 0.00109 -0.00448 -0.00334 3.11616 D21 -0.02700 -0.00016 -0.00086 -0.00329 -0.00410 -0.03110 D22 -0.00107 -0.00002 -0.00323 0.00244 -0.00080 -0.00187 D23 3.13562 -0.00001 -0.00517 0.00363 -0.00156 3.13405 D24 -0.00262 0.00005 0.00284 -0.00348 -0.00064 -0.00326 D25 -3.13820 0.00003 -0.00025 0.00042 0.00016 -3.13803 D26 3.13494 0.00003 -0.00143 0.00160 0.00019 3.13513 D27 -0.00063 0.00001 -0.00452 0.00551 0.00099 0.00036 D28 0.00214 -0.00007 -0.00697 0.00685 -0.00012 0.00202 D29 -3.13762 0.00001 -0.00368 0.00506 0.00137 -3.13625 D30 3.13770 -0.00005 -0.00386 0.00293 -0.00093 3.13677 D31 -0.00206 0.00003 -0.00057 0.00114 0.00056 -0.00150 D32 -0.00117 0.00005 0.00601 -0.00560 0.00041 -0.00076 D33 -3.13779 0.00005 0.00404 -0.00269 0.00136 -3.13643 D34 3.13859 -0.00003 0.00273 -0.00380 -0.00108 3.13751 D35 0.00197 -0.00003 0.00076 -0.00089 -0.00013 0.00184 D36 0.00065 -0.00000 -0.00089 0.00094 0.00006 0.00071 D37 -3.13603 -0.00001 0.00107 -0.00026 0.00083 -3.13520 D38 3.13729 -0.00001 0.00107 -0.00196 -0.00089 3.13640 D39 0.00061 -0.00002 0.00303 -0.00316 -0.00013 0.00049 D40 -2.72665 0.00004 0.02786 -0.00499 0.02284 -2.70381 D41 0.57446 0.00011 0.01286 0.01054 0.02345 0.59791 D42 1.43776 -0.00004 0.02818 -0.00127 0.02686 1.46462 D43 -1.54431 0.00004 0.01318 0.01427 0.02747 -1.51684 D44 -0.57805 -0.00005 0.02641 -0.00360 0.02277 -0.55528 D45 2.72306 0.00002 0.01140 0.01194 0.02338 2.74644 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.040260 0.001800 NO RMS Displacement 0.008496 0.001200 NO Predicted change in Energy=-1.121892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359949 0.516193 0.108936 2 6 0 -0.210742 0.309937 1.601360 3 6 0 0.858483 -0.433500 2.120925 4 6 0 0.982815 -0.652946 3.493347 5 6 0 0.036919 -0.126546 4.375263 6 6 0 -1.032065 0.616782 3.872594 7 6 0 -1.151910 0.831640 2.498772 8 1 0 -1.985793 1.417646 2.117465 9 1 0 -1.771835 1.035468 4.550355 10 1 0 0.134375 -0.291943 5.444984 11 1 0 1.821712 -1.229578 3.874882 12 1 0 1.603235 -0.842084 1.440786 13 6 0 -1.173020 -0.603247 -0.582452 14 6 0 -1.296017 -0.418355 -2.057122 15 1 0 -2.124753 -0.849607 -2.610329 16 1 0 -0.484868 0.023826 -2.629362 17 1 0 -0.684449 -1.568995 -0.354540 18 1 0 -2.168090 -0.670256 -0.121237 19 1 0 -0.850829 1.477433 -0.087266 20 1 0 0.631395 0.568150 -0.360027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513979 0.000000 3 C 2.536650 1.402102 0.000000 4 C 3.824152 2.435434 1.395405 0.000000 5 C 4.332686 2.818935 2.418931 1.396278 0.000000 6 C 3.824524 2.434591 2.783094 2.411593 1.395686 7 C 2.537326 1.401185 2.405209 2.783923 2.419226 8 H 2.736819 2.155038 3.393620 3.872083 3.401991 9 H 4.689272 3.414671 3.870216 3.399427 2.156971 10 H 5.419488 3.905741 3.404958 2.158486 1.086810 11 H 4.689319 3.416121 2.153582 1.087116 2.156976 12 H 2.733648 2.154866 1.088202 2.152603 3.402425 13 C 1.546688 2.555174 3.385863 4.611098 5.125440 14 C 2.537994 3.884935 4.700871 6.004649 6.575520 15 H 3.517718 4.769308 5.608708 6.852044 7.348071 16 H 2.785015 4.249237 4.957718 6.332430 7.025643 17 H 2.160582 2.753239 3.130162 4.292452 4.997207 18 H 2.174860 2.785558 3.774055 4.795177 5.037480 19 H 1.097014 2.150398 3.383714 4.552093 4.824418 20 H 1.097902 2.150094 2.685144 4.057470 4.822756 6 7 8 9 10 6 C 0.000000 7 C 1.395677 0.000000 8 H 2.152082 1.088190 0.000000 9 H 1.087160 2.152869 2.472001 0.000000 10 H 2.158419 3.405456 4.300021 2.489180 0.000000 11 H 3.398985 3.871011 4.959173 4.301195 2.488270 12 H 3.871277 3.392861 4.294810 4.958398 4.300442 13 C 4.621231 3.399012 3.469029 5.421224 6.175449 14 C 6.025174 4.726460 4.612361 6.782238 7.638298 15 H 6.735915 5.465887 5.245168 7.413059 8.384671 16 H 6.551829 5.234049 5.169902 7.363969 8.104211 17 H 4.771491 3.758053 4.089539 5.658942 5.994649 18 H 4.347150 3.186340 3.066652 4.989016 6.035502 19 H 4.056361 2.682403 2.480435 4.748801 5.891274 20 H 4.548027 3.379694 3.702605 5.486871 5.889392 11 12 13 14 15 11 H 0.000000 12 H 2.474411 0.000000 13 C 5.406342 3.443562 0.000000 14 C 6.750333 4.562956 1.491297 0.000000 15 H 7.601113 5.505404 2.253614 1.085734 0.000000 16 H 7.014023 4.655757 2.248692 1.086714 1.858083 17 H 4.927886 2.997514 1.106035 2.144008 2.771385 18 H 5.674534 4.085625 1.098806 2.138134 2.495921 19 H 5.492631 3.706417 2.162925 2.769935 3.661126 20 H 4.752172 2.485188 2.162766 2.751044 3.830176 16 17 18 19 20 16 H 0.000000 17 H 2.784192 0.000000 18 H 3.099303 1.750244 0.000000 19 H 2.951128 3.062652 2.519702 0.000000 20 H 2.586931 2.509754 3.070470 1.760165 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419579 0.015021 -0.693030 2 6 0 0.058888 0.006719 -0.367151 3 6 0 0.747782 -1.200630 -0.183784 4 6 0 2.103178 -1.212748 0.147746 5 6 0 2.797999 -0.011070 0.298697 6 6 0 2.125661 1.198555 0.117834 7 6 0 0.769581 1.204312 -0.212208 8 1 0 0.255995 2.152700 -0.356941 9 1 0 2.657732 2.140178 0.228113 10 1 0 3.854854 -0.018065 0.552003 11 1 0 2.618504 -2.160500 0.282009 12 1 0 0.214935 -2.141606 -0.305531 13 6 0 -2.320464 0.020209 0.564199 14 6 0 -3.777305 -0.001951 0.246253 15 1 0 -4.510640 0.391930 0.943316 16 1 0 -4.146892 -0.544205 -0.619953 17 1 0 -2.047466 -0.855613 1.182036 18 1 0 -2.077700 0.894369 1.184106 19 1 0 -1.662297 0.895224 -1.301118 20 1 0 -1.671463 -0.864916 -1.299375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4208762 0.8736887 0.7802959 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.6445529699 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.67D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001878 -0.000080 0.000104 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521473493 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393491 0.000475713 0.000305502 2 6 0.000647988 -0.000093909 -0.000198471 3 6 -0.000311508 -0.000252480 -0.000141205 4 6 -0.000047966 0.000190113 0.000107338 5 6 0.000112056 -0.000289854 -0.000109670 6 6 -0.000174218 0.000181109 -0.000014561 7 6 -0.000251666 0.000056426 0.000133642 8 1 0.000041597 0.000015385 -0.000179390 9 1 0.000048572 -0.000037739 0.000022807 10 1 -0.000028170 0.000022225 -0.000018083 11 1 0.000022768 0.000015706 -0.000062184 12 1 0.000098537 0.000051556 -0.000026466 13 6 0.000300641 -0.000226705 -0.000359214 14 6 -0.000269371 0.000202436 0.000057519 15 1 0.000217952 0.000066936 0.000141118 16 1 -0.000071419 -0.000126725 0.000002481 17 1 -0.000137422 -0.000288773 0.000297512 18 1 -0.000085707 -0.000146268 0.000032022 19 1 0.000171608 0.000058225 -0.000015150 20 1 0.000109217 0.000126622 0.000024454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647988 RMS 0.000193661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746434 RMS 0.000145801 Search for a local minimum. Step number 24 out of a maximum of 108 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 20 21 22 23 24 DE= -9.40D-06 DEPred=-1.12D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 1.4270D+00 2.0950D-01 Trust test= 8.38D-01 RLast= 6.98D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00029 0.00091 0.00403 0.00673 0.01533 Eigenvalues --- 0.01748 0.01764 0.01765 0.01766 0.01769 Eigenvalues --- 0.01781 0.01831 0.02022 0.03551 0.03943 Eigenvalues --- 0.04680 0.05299 0.07246 0.09607 0.10858 Eigenvalues --- 0.12937 0.14068 0.15421 0.15991 0.16001 Eigenvalues --- 0.16021 0.16050 0.16213 0.21727 0.21988 Eigenvalues --- 0.22083 0.23214 0.23414 0.26490 0.27972 Eigenvalues --- 0.30597 0.33556 0.34309 0.34709 0.34774 Eigenvalues --- 0.34813 0.34814 0.34846 0.34854 0.34971 Eigenvalues --- 0.35225 0.36237 0.36691 0.38605 0.41238 Eigenvalues --- 0.41508 0.42047 0.44036 0.68456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 RFO step: Lambda=-2.65102985D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35725 -2.00000 0.53554 0.24096 -1.00534 RFO-DIIS coefs: 0.87160 Iteration 1 RMS(Cart)= 0.01167171 RMS(Int)= 0.00034532 Iteration 2 RMS(Cart)= 0.00017775 RMS(Int)= 0.00030070 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86101 -0.00044 0.00137 -0.00158 -0.00021 2.86079 R2 2.92282 0.00032 0.00297 -0.00070 0.00227 2.92509 R3 2.07306 -0.00002 -0.00064 0.00063 -0.00001 2.07305 R4 2.07473 0.00009 -0.00052 0.00099 0.00046 2.07520 R5 2.64959 -0.00024 -0.00007 -0.00035 -0.00042 2.64917 R6 2.64786 0.00010 -0.00045 0.00084 0.00040 2.64825 R7 2.63693 -0.00005 -0.00037 -0.00004 -0.00041 2.63652 R8 2.05640 0.00006 -0.00021 0.00017 -0.00004 2.05636 R9 2.63858 -0.00006 -0.00073 0.00030 -0.00043 2.63815 R10 2.05435 -0.00001 -0.00007 0.00001 -0.00006 2.05429 R11 2.63747 0.00017 -0.00044 0.00040 -0.00004 2.63743 R12 2.05377 -0.00002 -0.00014 0.00007 -0.00007 2.05370 R13 2.63745 -0.00004 -0.00061 0.00048 -0.00013 2.63732 R14 2.05443 -0.00003 -0.00010 -0.00004 -0.00014 2.05429 R15 2.05638 0.00004 -0.00007 -0.00032 -0.00039 2.05600 R16 2.81814 -0.00017 0.00079 -0.00092 -0.00014 2.81801 R17 2.09010 0.00025 -0.00104 0.00147 0.00043 2.09053 R18 2.07644 0.00010 -0.00108 0.00123 0.00015 2.07659 R19 2.05174 -0.00027 0.00008 -0.00100 -0.00092 2.05082 R20 2.05359 -0.00011 -0.00010 -0.00041 -0.00051 2.05308 A1 1.97562 -0.00075 -0.00136 0.00103 -0.00034 1.97528 A2 1.91748 0.00022 0.00009 0.00083 0.00092 1.91839 A3 1.91614 0.00014 -0.00047 -0.00015 -0.00064 1.91550 A4 1.89548 0.00033 0.00136 -0.00064 0.00074 1.89622 A5 1.89439 0.00027 -0.00112 0.00158 0.00046 1.89485 A6 1.86103 -0.00018 0.00168 -0.00288 -0.00119 1.85984 A7 2.10910 0.00014 -0.00077 0.00055 -0.00019 2.10890 A8 2.11114 -0.00035 0.00060 -0.00059 0.00004 2.11118 A9 2.06271 0.00022 0.00017 -0.00009 0.00009 2.06280 A10 2.11273 -0.00012 -0.00004 -0.00004 -0.00009 2.11264 A11 2.08218 0.00007 0.00017 -0.00001 0.00017 2.08234 A12 2.08828 0.00005 -0.00015 0.00005 -0.00009 2.08819 A13 2.09621 0.00003 -0.00027 0.00043 0.00016 2.09637 A14 2.09134 -0.00008 0.00033 -0.00060 -0.00026 2.09108 A15 2.09562 0.00005 -0.00006 0.00016 0.00011 2.09572 A16 2.08538 0.00008 0.00032 -0.00016 0.00016 2.08554 A17 2.09852 -0.00001 -0.00022 0.00016 -0.00006 2.09846 A18 2.09929 -0.00008 -0.00012 0.00002 -0.00010 2.09919 A19 2.09703 -0.00013 0.00009 -0.00030 -0.00021 2.09682 A20 2.09643 0.00001 -0.00004 -0.00012 -0.00016 2.09627 A21 2.08972 0.00012 -0.00005 0.00042 0.00037 2.09009 A22 2.11232 -0.00009 -0.00028 0.00017 -0.00012 2.11220 A23 2.08381 -0.00014 0.00037 -0.00043 -0.00006 2.08375 A24 2.08704 0.00023 -0.00009 0.00027 0.00018 2.08722 A25 1.97757 -0.00004 -0.00154 0.00131 -0.00020 1.97738 A26 1.88351 0.00004 0.00219 -0.00277 -0.00056 1.88295 A27 1.90982 0.00004 -0.00090 0.00087 -0.00005 1.90977 A28 1.92672 0.00016 -0.00275 0.00630 0.00366 1.93038 A29 1.92616 -0.00006 -0.00012 -0.00125 -0.00137 1.92479 A30 1.83412 -0.00015 0.00336 -0.00495 -0.00159 1.83253 A31 2.11478 -0.00005 0.00045 -0.00385 -0.00170 2.11308 A32 2.10551 0.00007 -0.00240 -0.00094 -0.00163 2.10388 A33 2.05224 -0.00003 -0.00235 0.00280 0.00217 2.05441 D1 1.54652 -0.00012 0.01276 -0.00375 0.00901 1.55553 D2 -1.57088 -0.00001 0.00888 0.00275 0.01165 -1.55923 D3 -2.61454 -0.00006 0.01367 -0.00326 0.01039 -2.60415 D4 0.55124 0.00006 0.00979 0.00323 0.01303 0.56427 D5 -0.57323 -0.00006 0.01550 -0.00637 0.00911 -0.56412 D6 2.59255 0.00005 0.01162 0.00012 0.01176 2.60431 D7 -3.11944 -0.00004 -0.00745 0.00131 -0.00610 -3.12554 D8 -0.98053 0.00017 -0.01012 0.00820 -0.00196 -0.98250 D9 1.00623 0.00004 -0.00552 0.00136 -0.00415 1.00208 D10 1.02932 -0.00006 -0.00764 0.00003 -0.00758 1.02174 D11 -3.11496 0.00015 -0.01031 0.00692 -0.00344 -3.11841 D12 -1.12819 0.00002 -0.00571 0.00008 -0.00563 -1.13383 D13 -0.98749 -0.00016 -0.00979 0.00294 -0.00681 -0.99431 D14 1.15141 0.00004 -0.01246 0.00982 -0.00268 1.14873 D15 3.13818 -0.00009 -0.00786 0.00298 -0.00486 3.13332 D16 -3.11492 0.00009 -0.00116 0.00163 0.00050 -3.11441 D17 0.02986 0.00014 0.00210 0.00047 0.00259 0.03246 D18 0.00314 -0.00003 0.00263 -0.00470 -0.00207 0.00107 D19 -3.13526 0.00002 0.00589 -0.00586 0.00002 -3.13525 D20 3.11616 -0.00012 -0.00038 -0.00094 -0.00125 3.11491 D21 -0.03110 -0.00009 -0.00204 0.00128 -0.00071 -0.03181 D22 -0.00187 -0.00000 -0.00404 0.00538 0.00133 -0.00054 D23 3.13405 0.00002 -0.00571 0.00760 0.00187 3.13592 D24 -0.00326 0.00007 0.00341 -0.00153 0.00189 -0.00137 D25 -3.13803 0.00003 -0.00062 0.00158 0.00094 -3.13709 D26 3.13513 0.00002 0.00014 -0.00036 -0.00020 3.13493 D27 0.00036 -0.00002 -0.00389 0.00274 -0.00115 -0.00079 D28 0.00202 -0.00007 -0.00804 0.00715 -0.00091 0.00111 D29 -3.13625 -0.00003 -0.00336 0.00174 -0.00163 -3.13788 D30 3.13677 -0.00003 -0.00399 0.00403 0.00004 3.13681 D31 -0.00150 0.00001 0.00069 -0.00137 -0.00068 -0.00218 D32 -0.00076 0.00004 0.00665 -0.00647 0.00017 -0.00059 D33 -3.13643 0.00002 0.00493 -0.00582 -0.00089 -3.13731 D34 3.13751 -0.00000 0.00197 -0.00107 0.00089 3.13840 D35 0.00184 -0.00002 0.00024 -0.00042 -0.00017 0.00168 D36 0.00071 -0.00000 -0.00058 0.00016 -0.00040 0.00031 D37 -3.13520 -0.00003 0.00110 -0.00206 -0.00094 -3.13614 D38 3.13640 0.00001 0.00114 -0.00049 0.00065 3.13705 D39 0.00049 -0.00001 0.00282 -0.00271 0.00011 0.00060 D40 -2.70381 0.00003 0.03265 -0.00258 0.03000 -2.67381 D41 0.59791 0.00010 0.02613 0.01201 0.03824 0.63615 D42 1.46462 -0.00011 0.03279 -0.00450 0.02818 1.49280 D43 -1.51684 -0.00004 0.02627 0.01010 0.03642 -1.48042 D44 -0.55528 0.00001 0.03028 -0.00145 0.02877 -0.52652 D45 2.74644 0.00008 0.02377 0.01315 0.03701 2.78345 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.056826 0.001800 NO RMS Displacement 0.011680 0.001200 NO Predicted change in Energy=-5.468139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354336 0.515300 0.108152 2 6 0 -0.207251 0.310395 1.600858 3 6 0 0.863583 -0.428816 2.122532 4 6 0 0.985862 -0.647632 3.495017 5 6 0 0.035162 -0.126848 4.374739 6 6 0 -1.036363 0.611424 3.870087 7 6 0 -1.153795 0.826524 2.496163 8 1 0 -1.989913 1.407677 2.112911 9 1 0 -1.780247 1.024931 4.546403 10 1 0 0.130382 -0.293181 5.444477 11 1 0 1.826699 -1.220300 3.878162 12 1 0 1.612395 -0.832983 1.444248 13 6 0 -1.173509 -0.601932 -0.582288 14 6 0 -1.301625 -0.414258 -2.056098 15 1 0 -2.148260 -0.819537 -2.600819 16 1 0 -0.477500 -0.005882 -2.634377 17 1 0 -0.688390 -1.569540 -0.353798 18 1 0 -2.167708 -0.665798 -0.118566 19 1 0 -0.838682 1.479285 -0.090779 20 1 0 0.638108 0.561189 -0.359690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513866 0.000000 3 C 2.536220 1.401879 0.000000 4 C 3.823533 2.434990 1.395188 0.000000 5 C 4.332185 2.818574 2.418657 1.396050 0.000000 6 C 3.824468 2.434634 2.783135 2.411492 1.395667 7 C 2.537438 1.401395 2.405264 2.783699 2.419005 8 H 2.736879 2.155020 3.393411 3.871660 3.401700 9 H 4.689458 3.414837 3.870190 3.399152 2.156797 10 H 5.418944 3.905343 3.404599 2.158210 1.086771 11 H 4.688517 3.415566 2.153200 1.087085 2.156810 12 H 2.733322 2.154750 1.088181 2.152337 3.402068 13 C 1.547888 2.555802 3.390541 4.614043 5.124325 14 C 2.538781 3.885371 4.706303 6.008489 6.574593 15 H 3.512616 4.764278 5.615506 6.856492 7.342040 16 H 2.794327 4.255618 4.960399 6.334252 7.028881 17 H 2.161376 2.754330 3.137209 4.297256 4.996394 18 H 2.175939 2.784379 3.777222 4.796177 5.033180 19 H 1.097011 2.150964 3.381909 4.550898 4.825362 20 H 1.098148 2.149716 2.681861 4.054744 4.822007 6 7 8 9 10 6 C 0.000000 7 C 1.395609 0.000000 8 H 2.151962 1.087986 0.000000 9 H 1.087086 2.152972 2.472314 0.000000 10 H 2.158311 3.405202 4.299756 2.488867 0.000000 11 H 3.398882 3.870756 4.958719 4.300891 2.488048 12 H 3.871294 3.392977 4.294681 4.958349 4.299950 13 C 4.616782 3.393779 3.459644 5.414636 6.173925 14 C 6.020137 4.720644 4.601502 6.774464 7.637010 15 H 6.719864 5.447724 5.215822 7.390552 8.378307 16 H 6.557548 5.241443 5.179023 7.370436 8.106783 17 H 4.766433 3.752333 4.079514 5.651141 5.993285 18 H 4.338270 3.176768 3.051295 4.977010 6.030548 19 H 4.059645 2.686571 2.487310 4.753571 5.892349 20 H 4.549438 3.381896 3.706318 5.489375 5.888640 11 12 13 14 15 11 H 0.000000 12 H 2.473838 0.000000 13 C 5.411029 3.452752 0.000000 14 C 6.756593 4.573758 1.491225 0.000000 15 H 7.611708 5.523158 2.252101 1.085248 0.000000 16 H 7.014079 4.656924 2.247393 1.086444 1.858655 17 H 4.935293 3.011494 1.106261 2.146756 2.782594 18 H 5.677728 4.093839 1.098884 2.137148 2.487085 19 H 5.490401 3.702792 2.164522 2.768086 3.646899 20 H 4.748246 2.479343 2.164338 2.755333 3.833133 16 17 18 19 20 16 H 0.000000 17 H 2.773183 0.000000 18 H 3.101870 1.749418 0.000000 19 H 2.967501 3.063838 2.523582 0.000000 20 H 2.596219 2.509908 3.071847 1.759581 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419290 0.002186 -0.694461 2 6 0 0.059168 0.000842 -0.368958 3 6 0 0.752005 -1.203016 -0.179313 4 6 0 2.107160 -1.208715 0.152458 5 6 0 2.797304 -0.004135 0.299582 6 6 0 2.120909 1.202425 0.113605 7 6 0 0.765159 1.201909 -0.217552 8 1 0 0.247914 2.147578 -0.365474 9 1 0 2.649471 2.146182 0.221769 10 1 0 3.853732 -0.006363 0.554587 11 1 0 2.625707 -2.154090 0.290762 12 1 0 0.223015 -2.146504 -0.298208 13 6 0 -2.320112 0.023842 0.564114 14 6 0 -3.777073 0.003229 0.246957 15 1 0 -4.504741 0.432068 0.928395 16 1 0 -4.151231 -0.576068 -0.592556 17 1 0 -2.046276 -0.844183 1.192891 18 1 0 -2.075351 0.904887 1.173539 19 1 0 -1.664268 0.872219 -1.316121 20 1 0 -1.669358 -0.887133 -1.288183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4180186 0.8739490 0.7804590 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.6480354679 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.67D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003682 -0.000036 -0.000510 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521475165 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211906 0.000322501 0.000080010 2 6 0.000353844 -0.000212512 -0.000213999 3 6 -0.000125867 -0.000060367 -0.000226837 4 6 0.000039861 0.000009272 0.000214772 5 6 0.000069154 -0.000269956 0.000027802 6 6 -0.000188912 0.000110973 -0.000080296 7 6 -0.000072638 -0.000001239 0.000085252 8 1 -0.000046131 0.000122350 -0.000219453 9 1 0.000015347 0.000014973 0.000031829 10 1 -0.000004785 0.000052877 0.000016835 11 1 0.000031227 -0.000003404 -0.000027550 12 1 0.000072302 0.000021538 -0.000053474 13 6 -0.000000725 0.000039258 0.000159566 14 6 0.000012992 -0.000175726 0.000594761 15 1 0.000073281 0.000047026 -0.000227661 16 1 -0.000031401 0.000012406 -0.000227295 17 1 -0.000002097 -0.000096327 -0.000016166 18 1 0.000048599 0.000051044 0.000024858 19 1 0.000020828 -0.000026138 0.000033956 20 1 -0.000052974 0.000041450 0.000023092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594761 RMS 0.000145042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689344 RMS 0.000130507 Search for a local minimum. Step number 25 out of a maximum of 108 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 21 22 23 24 25 DE= -1.67D-06 DEPred=-5.47D-06 R= 3.06D-01 Trust test= 3.06D-01 RLast= 8.78D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00042 0.00094 0.00455 0.00717 0.01592 Eigenvalues --- 0.01738 0.01764 0.01766 0.01768 0.01770 Eigenvalues --- 0.01782 0.01857 0.02019 0.03755 0.03954 Eigenvalues --- 0.04648 0.05372 0.08016 0.09533 0.11135 Eigenvalues --- 0.12948 0.14254 0.15118 0.15986 0.16000 Eigenvalues --- 0.16018 0.16059 0.16159 0.21855 0.21987 Eigenvalues --- 0.22103 0.22900 0.23336 0.25248 0.28340 Eigenvalues --- 0.30540 0.33012 0.34460 0.34744 0.34799 Eigenvalues --- 0.34813 0.34815 0.34853 0.34884 0.34979 Eigenvalues --- 0.35231 0.35979 0.36338 0.38619 0.40674 Eigenvalues --- 0.41388 0.42064 0.43517 0.69494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 RFO step: Lambda=-1.72681841D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80768 1.20959 -1.43371 0.19801 0.14857 RFO-DIIS coefs: -0.08860 0.15847 Iteration 1 RMS(Cart)= 0.01752723 RMS(Int)= 0.00015971 Iteration 2 RMS(Cart)= 0.00015856 RMS(Int)= 0.00011575 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86079 -0.00040 -0.00037 -0.00036 -0.00073 2.86006 R2 2.92509 -0.00010 0.00040 -0.00057 -0.00017 2.92491 R3 2.07305 -0.00004 -0.00035 0.00005 -0.00030 2.07275 R4 2.07520 -0.00006 -0.00033 0.00035 0.00002 2.07522 R5 2.64917 -0.00008 -0.00037 0.00027 -0.00010 2.64907 R6 2.64825 -0.00000 0.00014 -0.00005 0.00008 2.64834 R7 2.63652 0.00020 0.00019 0.00018 0.00038 2.63690 R8 2.05636 0.00008 0.00011 0.00012 0.00023 2.05659 R9 2.63815 0.00008 -0.00017 0.00038 0.00021 2.63836 R10 2.05429 0.00002 -0.00001 0.00005 0.00004 2.05433 R11 2.63743 0.00026 0.00020 0.00023 0.00044 2.63786 R12 2.05370 0.00001 -0.00002 0.00004 0.00002 2.05372 R13 2.63732 -0.00001 -0.00031 0.00045 0.00014 2.63746 R14 2.05429 0.00002 0.00003 -0.00000 0.00003 2.05433 R15 2.05600 0.00018 0.00020 0.00015 0.00035 2.05635 R16 2.81801 -0.00016 -0.00023 -0.00016 -0.00039 2.81762 R17 2.09053 0.00008 -0.00018 0.00020 0.00002 2.09056 R18 2.07659 -0.00004 -0.00033 0.00021 -0.00012 2.07647 R19 2.05082 0.00004 0.00006 0.00020 0.00026 2.05108 R20 2.05308 0.00010 0.00000 0.00040 0.00040 2.05348 A1 1.97528 -0.00069 -0.00175 -0.00114 -0.00289 1.97239 A2 1.91839 0.00021 -0.00053 0.00099 0.00047 1.91886 A3 1.91550 0.00018 0.00096 -0.00000 0.00095 1.91646 A4 1.89622 0.00024 0.00086 0.00039 0.00125 1.89747 A5 1.89485 0.00019 -0.00049 0.00065 0.00016 1.89500 A6 1.85984 -0.00010 0.00111 -0.00088 0.00024 1.86008 A7 2.10890 0.00022 0.00073 -0.00010 0.00062 2.10952 A8 2.11118 -0.00043 -0.00101 -0.00020 -0.00121 2.10997 A9 2.06280 0.00020 0.00022 0.00029 0.00051 2.06331 A10 2.11264 -0.00011 -0.00020 -0.00020 -0.00040 2.11224 A11 2.08234 0.00004 0.00020 0.00009 0.00029 2.08263 A12 2.08819 0.00007 -0.00000 0.00011 0.00011 2.08830 A13 2.09637 -0.00003 0.00001 0.00002 0.00004 2.09640 A14 2.09108 -0.00002 -0.00014 -0.00012 -0.00026 2.09082 A15 2.09572 0.00005 0.00012 0.00010 0.00022 2.09595 A16 2.08554 0.00004 0.00012 0.00008 0.00020 2.08574 A17 2.09846 0.00002 0.00002 0.00011 0.00013 2.09858 A18 2.09919 -0.00005 -0.00015 -0.00018 -0.00033 2.09886 A19 2.09682 -0.00006 -0.00018 -0.00011 -0.00029 2.09653 A20 2.09627 0.00000 0.00003 -0.00017 -0.00014 2.09613 A21 2.09009 0.00006 0.00014 0.00029 0.00043 2.09052 A22 2.11220 -0.00004 0.00002 -0.00008 -0.00006 2.11215 A23 2.08375 -0.00016 -0.00041 -0.00074 -0.00114 2.08260 A24 2.08722 0.00020 0.00039 0.00081 0.00120 2.08842 A25 1.97738 0.00007 -0.00012 0.00065 0.00055 1.97793 A26 1.88295 0.00004 0.00101 -0.00009 0.00094 1.88389 A27 1.90977 -0.00008 -0.00098 0.00017 -0.00082 1.90895 A28 1.93038 -0.00008 -0.00139 0.00000 -0.00132 1.92905 A29 1.92479 0.00005 0.00050 0.00006 0.00056 1.92535 A30 1.83253 0.00001 0.00097 -0.00090 0.00007 1.83260 A31 2.11308 0.00019 0.00080 0.00062 0.00208 2.11516 A32 2.10388 0.00012 -0.00038 0.00103 0.00131 2.10518 A33 2.05441 -0.00031 -0.00180 -0.00155 -0.00269 2.05172 D1 1.55553 -0.00009 -0.03125 -0.00021 -0.03147 1.52406 D2 -1.55923 -0.00002 -0.02828 0.00006 -0.02822 -1.58745 D3 -2.60415 -0.00011 -0.03173 0.00022 -0.03151 -2.63567 D4 0.56427 -0.00004 -0.02876 0.00050 -0.02826 0.53601 D5 -0.56412 0.00000 -0.03011 -0.00027 -0.03038 -0.59451 D6 2.60431 0.00007 -0.02714 0.00000 -0.02714 2.57717 D7 -3.12554 0.00007 0.00603 0.00061 0.00665 -3.11889 D8 -0.98250 0.00004 0.00504 0.00097 0.00600 -0.97650 D9 1.00208 0.00003 0.00621 -0.00005 0.00615 1.00824 D10 1.02174 0.00010 0.00726 -0.00018 0.00709 1.02883 D11 -3.11841 0.00006 0.00627 0.00019 0.00644 -3.11197 D12 -1.13383 0.00005 0.00743 -0.00084 0.00660 -1.12723 D13 -0.99431 -0.00001 0.00573 0.00031 0.00606 -0.98825 D14 1.14873 -0.00005 0.00475 0.00068 0.00541 1.15414 D15 3.13332 -0.00006 0.00591 -0.00035 0.00556 3.13888 D16 -3.11441 0.00010 0.00326 0.00093 0.00420 -3.11021 D17 0.03246 0.00010 0.00401 0.00093 0.00496 0.03741 D18 0.00107 0.00002 0.00036 0.00066 0.00102 0.00209 D19 -3.13525 0.00002 0.00112 0.00066 0.00177 -3.13348 D20 3.11491 -0.00010 -0.00399 -0.00043 -0.00439 3.11052 D21 -0.03181 -0.00009 -0.00378 -0.00063 -0.00439 -0.03621 D22 -0.00054 -0.00003 -0.00108 -0.00015 -0.00123 -0.00177 D23 3.13592 -0.00002 -0.00087 -0.00036 -0.00123 3.13469 D24 -0.00137 0.00002 0.00152 -0.00098 0.00055 -0.00083 D25 -3.13709 0.00001 0.00046 -0.00026 0.00020 -3.13689 D26 3.13493 0.00002 0.00076 -0.00098 -0.00021 3.13472 D27 -0.00079 0.00000 -0.00030 -0.00025 -0.00055 -0.00134 D28 0.00111 -0.00005 -0.00268 0.00077 -0.00191 -0.00080 D29 -3.13788 0.00001 -0.00011 0.00025 0.00014 -3.13774 D30 3.13681 -0.00003 -0.00161 0.00005 -0.00156 3.13525 D31 -0.00218 0.00003 0.00096 -0.00048 0.00048 -0.00170 D32 -0.00059 0.00004 0.00197 -0.00027 0.00169 0.00111 D33 -3.13731 0.00004 0.00181 -0.00034 0.00147 -3.13584 D34 3.13840 -0.00002 -0.00060 0.00025 -0.00035 3.13805 D35 0.00168 -0.00002 -0.00075 0.00018 -0.00057 0.00110 D36 0.00031 0.00000 -0.00009 -0.00003 -0.00011 0.00020 D37 -3.13614 -0.00000 -0.00029 0.00018 -0.00011 -3.13625 D38 3.13705 -0.00001 0.00007 0.00003 0.00010 3.13716 D39 0.00060 -0.00001 -0.00013 0.00024 0.00011 0.00071 D40 -2.67381 0.00002 -0.00437 0.00018 -0.00422 -2.67803 D41 0.63615 0.00001 -0.00867 -0.00037 -0.00901 0.62714 D42 1.49280 -0.00002 -0.00466 -0.00015 -0.00485 1.48795 D43 -1.48042 -0.00002 -0.00896 -0.00070 -0.00964 -1.49006 D44 -0.52652 -0.00001 -0.00537 0.00091 -0.00448 -0.53100 D45 2.78345 -0.00001 -0.00967 0.00036 -0.00927 2.77417 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.056269 0.001800 NO RMS Displacement 0.017524 0.001200 NO Predicted change in Energy=-8.307894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364592 0.525390 0.109560 2 6 0 -0.211274 0.317710 1.600863 3 6 0 0.853330 -0.434481 2.116558 4 6 0 0.977099 -0.659190 3.488160 5 6 0 0.033936 -0.131938 4.372303 6 6 0 -1.030547 0.620766 3.873461 7 6 0 -1.149302 0.841865 2.500529 8 1 0 -1.979346 1.433958 2.120305 9 1 0 -1.767503 1.040368 4.553624 10 1 0 0.130338 -0.302682 5.441249 11 1 0 1.813142 -1.241811 3.866819 12 1 0 1.596398 -0.843608 1.434747 13 6 0 -1.163903 -0.606601 -0.579912 14 6 0 -1.292860 -0.424869 -2.054185 15 1 0 -2.129063 -0.848036 -2.601685 16 1 0 -0.478509 0.003333 -2.632368 17 1 0 -0.663593 -1.566029 -0.349628 18 1 0 -2.157292 -0.685571 -0.116937 19 1 0 -0.867454 1.480479 -0.085411 20 1 0 0.625607 0.590965 -0.360719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513480 0.000000 3 C 2.536282 1.401826 0.000000 4 C 3.823389 2.434842 1.395387 0.000000 5 C 4.331498 2.818366 2.418951 1.396159 0.000000 6 C 3.823551 2.434697 2.783747 2.411926 1.395898 7 C 2.536268 1.401440 2.405625 2.783912 2.419066 8 H 2.734231 2.154509 3.393396 3.872062 3.402474 9 H 4.688610 3.415095 3.870819 3.399493 2.156934 10 H 5.418262 3.905144 3.404947 2.158393 1.086781 11 H 4.688551 3.415394 2.153238 1.087105 2.157060 12 H 2.734183 2.154979 1.088301 2.152683 3.402498 13 C 1.547796 2.552966 3.371914 4.597377 5.117085 14 C 2.538989 3.883379 4.690557 5.993765 6.568558 15 H 3.514329 4.764272 5.597099 6.838868 7.336748 16 H 2.793509 4.253292 4.951543 6.326025 7.024693 17 H 2.162010 2.749088 3.108622 4.271165 4.983954 18 H 2.175202 2.782876 3.757046 4.777220 5.026059 19 H 1.096851 2.150844 3.387749 4.555324 4.825310 20 H 1.098161 2.150080 2.690780 4.062057 4.824330 6 7 8 9 10 6 C 0.000000 7 C 1.395683 0.000000 8 H 2.152918 1.088172 0.000000 9 H 1.087103 2.153317 2.474031 0.000000 10 H 2.158326 3.405188 4.300623 2.488667 0.000000 11 H 3.399383 3.870985 4.959134 4.301286 2.488499 12 H 3.872022 3.393461 4.294559 4.959091 4.300464 13 C 4.621336 3.404025 3.481379 5.424945 6.166183 14 C 6.024877 4.729762 4.620916 6.784935 7.630332 15 H 6.729905 5.463358 5.246627 7.409132 8.372042 16 H 6.558337 5.244019 5.185277 7.373969 8.102323 17 H 4.769823 3.762614 4.102645 5.661608 5.980019 18 H 4.347338 3.193781 3.086960 4.994491 6.022731 19 H 4.054427 2.678498 2.470557 4.745991 5.892303 20 H 4.546648 3.376387 3.694847 5.484496 5.891242 11 12 13 14 15 11 H 0.000000 12 H 2.473967 0.000000 13 C 5.388850 3.425534 0.000000 14 C 6.735943 4.549264 1.491019 0.000000 15 H 7.585353 5.492892 2.253306 1.085386 0.000000 16 H 7.002962 4.643703 2.248190 1.086656 1.857445 17 H 4.900792 2.968745 1.106275 2.145632 2.781164 18 H 5.651908 4.064836 1.098820 2.137321 2.490214 19 H 5.496961 3.712524 2.165252 2.772615 3.653118 20 H 4.758296 2.494822 2.164383 2.753228 3.831561 16 17 18 19 20 16 H 0.000000 17 H 2.776339 0.000000 18 H 3.101661 1.749425 0.000000 19 H 2.969887 3.064732 2.521201 0.000000 20 H 2.593217 2.512924 3.071401 1.759620 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419339 0.032289 -0.697169 2 6 0 0.058904 0.014068 -0.372995 3 6 0 0.740656 -1.197387 -0.192148 4 6 0 2.094962 -1.217314 0.143356 5 6 0 2.794632 -0.019804 0.303639 6 6 0 2.129406 1.194295 0.124836 7 6 0 0.774633 1.207929 -0.210326 8 1 0 0.264744 2.158626 -0.352820 9 1 0 2.666067 2.132412 0.241982 10 1 0 3.850317 -0.032993 0.561415 11 1 0 2.605041 -2.168318 0.274536 12 1 0 0.204180 -2.135392 -0.321530 13 6 0 -2.315721 0.009243 0.564433 14 6 0 -3.773709 -0.004062 0.252614 15 1 0 -4.501639 0.395765 0.951411 16 1 0 -4.150420 -0.548349 -0.609164 17 1 0 -2.038914 -0.879041 1.162909 18 1 0 -2.069820 0.869672 1.202084 19 1 0 -1.662373 0.925633 -1.285345 20 1 0 -1.673732 -0.833548 -1.322922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4088096 0.8751729 0.7817596 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.7223467414 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.68D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999968 -0.007948 -0.000085 0.001235 Ang= -0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521484941 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009570 0.000052361 0.000030751 2 6 0.000068712 -0.000033209 -0.000022505 3 6 -0.000013259 -0.000033018 -0.000042390 4 6 -0.000019505 0.000014558 0.000025530 5 6 0.000019918 -0.000035192 -0.000040899 6 6 -0.000040759 -0.000001679 -0.000057017 7 6 -0.000011550 -0.000017272 0.000057753 8 1 -0.000004898 0.000016493 -0.000057748 9 1 0.000011602 0.000004684 0.000006080 10 1 -0.000001284 0.000011847 0.000002255 11 1 0.000003087 0.000000649 -0.000004570 12 1 -0.000001775 0.000002506 -0.000006712 13 6 0.000005298 0.000046616 -0.000097099 14 6 -0.000023603 0.000073390 0.000072648 15 1 0.000036105 -0.000010788 0.000020553 16 1 -0.000015622 -0.000036611 -0.000002453 17 1 0.000028152 -0.000035908 0.000098768 18 1 -0.000020118 -0.000019094 0.000018867 19 1 -0.000008045 -0.000012942 -0.000007083 20 1 -0.000002886 0.000012609 0.000005270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098768 RMS 0.000034202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243478 RMS 0.000042164 Search for a local minimum. Step number 26 out of a maximum of 108 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 21 22 23 24 25 26 DE= -9.78D-06 DEPred=-8.31D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 1.4270D+00 2.3326D-01 Trust test= 1.18D+00 RLast= 7.78D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00096 0.00429 0.00717 0.01553 Eigenvalues --- 0.01745 0.01763 0.01765 0.01768 0.01771 Eigenvalues --- 0.01830 0.01846 0.02057 0.03887 0.03941 Eigenvalues --- 0.04845 0.05278 0.07777 0.09648 0.11835 Eigenvalues --- 0.12990 0.13820 0.15377 0.15930 0.15993 Eigenvalues --- 0.16010 0.16039 0.16061 0.21536 0.21982 Eigenvalues --- 0.22111 0.23058 0.23270 0.25552 0.28761 Eigenvalues --- 0.30257 0.32168 0.34497 0.34583 0.34790 Eigenvalues --- 0.34812 0.34815 0.34839 0.34869 0.34989 Eigenvalues --- 0.35159 0.35740 0.36305 0.38683 0.40295 Eigenvalues --- 0.41428 0.42050 0.43062 0.68368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.93715969D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95827 0.17593 0.25145 -0.49149 0.00721 RFO-DIIS coefs: 0.05238 0.06968 -0.02342 Iteration 1 RMS(Cart)= 0.00586326 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00002157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86006 -0.00013 -0.00030 -0.00005 -0.00035 2.85972 R2 2.92491 -0.00007 0.00031 -0.00027 0.00004 2.92495 R3 2.07275 -0.00001 -0.00009 0.00001 -0.00008 2.07267 R4 2.07522 -0.00000 0.00001 0.00006 0.00006 2.07529 R5 2.64907 -0.00004 -0.00019 0.00013 -0.00007 2.64900 R6 2.64834 -0.00004 0.00025 -0.00019 0.00006 2.64840 R7 2.63690 -0.00001 0.00006 -0.00003 0.00002 2.63692 R8 2.05659 0.00000 0.00006 -0.00003 0.00003 2.05662 R9 2.63836 -0.00001 -0.00002 0.00000 -0.00002 2.63834 R10 2.05433 0.00000 -0.00001 0.00001 0.00000 2.05433 R11 2.63786 0.00002 0.00014 -0.00006 0.00009 2.63795 R12 2.05372 0.00000 -0.00000 0.00000 0.00000 2.05372 R13 2.63746 -0.00006 -0.00004 -0.00005 -0.00009 2.63737 R14 2.05433 -0.00000 0.00000 -0.00002 -0.00001 2.05431 R15 2.05635 0.00003 0.00000 0.00003 0.00004 2.05638 R16 2.81762 -0.00009 -0.00023 -0.00008 -0.00032 2.81730 R17 2.09056 0.00006 0.00011 0.00008 0.00019 2.09075 R18 2.07647 0.00003 -0.00008 0.00017 0.00009 2.07656 R19 2.05108 -0.00003 -0.00019 0.00010 -0.00009 2.05099 R20 2.05348 -0.00002 -0.00009 0.00005 -0.00004 2.05344 A1 1.97239 -0.00024 -0.00060 -0.00070 -0.00130 1.97109 A2 1.91886 0.00009 -0.00019 0.00064 0.00045 1.91931 A3 1.91646 0.00006 0.00040 -0.00000 0.00040 1.91685 A4 1.89747 0.00006 0.00037 -0.00009 0.00028 1.89775 A5 1.89500 0.00008 0.00007 0.00003 0.00011 1.89511 A6 1.86008 -0.00003 -0.00002 0.00016 0.00014 1.86023 A7 2.10952 0.00003 0.00036 -0.00022 0.00013 2.10965 A8 2.10997 -0.00010 -0.00049 0.00010 -0.00039 2.10958 A9 2.06331 0.00007 0.00009 0.00013 0.00021 2.06353 A10 2.11224 -0.00004 -0.00010 -0.00008 -0.00018 2.11206 A11 2.08263 0.00002 0.00009 0.00000 0.00010 2.08273 A12 2.08830 0.00003 0.00001 0.00008 0.00008 2.08838 A13 2.09640 -0.00001 0.00008 -0.00007 0.00001 2.09641 A14 2.09082 -0.00000 -0.00014 0.00007 -0.00007 2.09075 A15 2.09595 0.00001 0.00006 -0.00000 0.00006 2.09601 A16 2.08574 0.00003 0.00005 0.00008 0.00014 2.08587 A17 2.09858 -0.00000 0.00003 -0.00003 -0.00000 2.09858 A18 2.09886 -0.00002 -0.00008 -0.00005 -0.00013 2.09872 A19 2.09653 -0.00002 -0.00014 0.00001 -0.00013 2.09640 A20 2.09613 0.00000 -0.00001 -0.00005 -0.00006 2.09607 A21 2.09052 0.00002 0.00015 0.00004 0.00019 2.09071 A22 2.11215 -0.00002 0.00002 -0.00007 -0.00005 2.11210 A23 2.08260 -0.00004 -0.00019 -0.00021 -0.00041 2.08220 A24 2.08842 0.00006 0.00018 0.00028 0.00045 2.08888 A25 1.97793 0.00002 0.00003 0.00027 0.00031 1.97824 A26 1.88389 -0.00006 0.00020 -0.00084 -0.00062 1.88326 A27 1.90895 0.00000 -0.00033 0.00007 -0.00027 1.90868 A28 1.92905 0.00006 0.00026 0.00037 0.00065 1.92970 A29 1.92535 -0.00001 -0.00007 0.00027 0.00019 1.92555 A30 1.83260 -0.00001 -0.00013 -0.00020 -0.00033 1.83226 A31 2.11516 -0.00002 0.00002 -0.00026 -0.00012 2.11505 A32 2.10518 0.00002 -0.00036 0.00017 -0.00007 2.10511 A33 2.05172 -0.00001 -0.00035 0.00005 -0.00018 2.05154 D1 1.52406 -0.00002 -0.01102 0.00005 -0.01097 1.51309 D2 -1.58745 0.00001 -0.00879 -0.00019 -0.00898 -1.59643 D3 -2.63567 -0.00005 -0.01109 -0.00009 -0.01118 -2.64684 D4 0.53601 -0.00002 -0.00886 -0.00032 -0.00919 0.52682 D5 -0.59451 0.00000 -0.01098 0.00048 -0.01050 -0.60501 D6 2.57717 0.00003 -0.00876 0.00025 -0.00851 2.56866 D7 -3.11889 0.00000 0.00119 0.00049 0.00168 -3.11721 D8 -0.97650 0.00004 0.00173 0.00054 0.00227 -0.97423 D9 1.00824 -0.00000 0.00151 -0.00010 0.00141 1.00965 D10 1.02883 0.00001 0.00156 0.00021 0.00178 1.03061 D11 -3.11197 0.00005 0.00210 0.00026 0.00236 -3.10961 D12 -1.12723 0.00000 0.00188 -0.00038 0.00150 -1.12573 D13 -0.98825 -0.00003 0.00134 0.00005 0.00140 -0.98685 D14 1.15414 0.00001 0.00189 0.00010 0.00198 1.15612 D15 3.13888 -0.00003 0.00167 -0.00054 0.00112 3.14000 D16 -3.11021 0.00003 0.00168 0.00010 0.00178 -3.10843 D17 0.03741 0.00002 0.00197 -0.00006 0.00191 0.03933 D18 0.00209 -0.00001 -0.00049 0.00033 -0.00017 0.00192 D19 -3.13348 -0.00001 -0.00020 0.00017 -0.00004 -3.13351 D20 3.11052 -0.00003 -0.00197 0.00004 -0.00192 3.10859 D21 -0.03621 -0.00002 -0.00161 -0.00033 -0.00194 -0.03815 D22 -0.00177 0.00000 0.00020 -0.00018 0.00002 -0.00175 D23 3.13469 0.00000 0.00055 -0.00055 0.00000 3.13469 D24 -0.00083 0.00001 0.00061 -0.00030 0.00031 -0.00052 D25 -3.13689 0.00000 0.00040 -0.00024 0.00016 -3.13672 D26 3.13472 0.00001 0.00032 -0.00014 0.00017 3.13489 D27 -0.00134 0.00001 0.00011 -0.00008 0.00003 -0.00131 D28 -0.00080 -0.00000 -0.00042 0.00013 -0.00029 -0.00109 D29 -3.13774 0.00000 0.00004 0.00004 0.00007 -3.13767 D30 3.13525 0.00000 -0.00021 0.00006 -0.00015 3.13510 D31 -0.00170 0.00001 0.00024 -0.00002 0.00021 -0.00148 D32 0.00111 -0.00000 0.00013 0.00001 0.00015 0.00125 D33 -3.13584 0.00001 0.00009 0.00028 0.00038 -3.13547 D34 3.13805 -0.00001 -0.00032 0.00010 -0.00022 3.13783 D35 0.00110 -0.00000 -0.00036 0.00037 0.00001 0.00111 D36 0.00020 0.00000 -0.00003 0.00002 -0.00001 0.00018 D37 -3.13625 -0.00000 -0.00038 0.00039 0.00001 -3.13624 D38 3.13716 -0.00000 0.00001 -0.00025 -0.00024 3.13692 D39 0.00071 -0.00001 -0.00034 0.00012 -0.00022 0.00049 D40 -2.67803 -0.00003 0.00205 -0.00053 0.00151 -2.67652 D41 0.62714 0.00000 0.00439 -0.00022 0.00417 0.63131 D42 1.48795 -0.00000 0.00154 0.00010 0.00163 1.48958 D43 -1.49006 0.00003 0.00388 0.00040 0.00428 -1.48578 D44 -0.53100 -0.00001 0.00158 -0.00004 0.00154 -0.52946 D45 2.77417 0.00002 0.00392 0.00027 0.00419 2.77837 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020585 0.001800 NO RMS Displacement 0.005863 0.001200 NO Predicted change in Energy=-9.290970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367761 0.529584 0.109960 2 6 0 -0.212369 0.320877 1.600719 3 6 0 0.849957 -0.435942 2.114241 4 6 0 0.973979 -0.663088 3.485432 5 6 0 0.033242 -0.134006 4.371046 6 6 0 -1.028996 0.623325 3.874300 7 6 0 -1.147936 0.846995 2.501848 8 1 0 -1.975976 1.442598 2.122682 9 1 0 -1.763738 1.044581 4.555825 10 1 0 0.129904 -0.306598 5.439672 11 1 0 1.808304 -1.249174 3.862536 12 1 0 1.591033 -0.846647 1.431185 13 6 0 -1.160219 -0.607597 -0.578922 14 6 0 -1.290357 -0.427930 -2.053175 15 1 0 -2.124776 -0.855457 -2.599910 16 1 0 -0.477133 0.001126 -2.632275 17 1 0 -0.654015 -1.563684 -0.347132 18 1 0 -2.153036 -0.692218 -0.115598 19 1 0 -0.877093 1.481413 -0.083921 20 1 0 0.621600 0.601858 -0.361179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513297 0.000000 3 C 2.536182 1.401791 0.000000 4 C 3.823159 2.434698 1.395400 0.000000 5 C 4.331052 2.818148 2.418958 1.396147 0.000000 6 C 3.823124 2.434651 2.783940 2.412051 1.395943 7 C 2.535853 1.401471 2.405773 2.783938 2.418976 8 H 2.733314 2.154301 3.393359 3.872110 3.402613 9 H 4.688250 3.415135 3.871005 3.399554 2.156930 10 H 5.417814 3.904925 3.404952 2.158379 1.086781 11 H 4.688397 3.415259 2.153209 1.087107 2.157088 12 H 2.734323 2.155020 1.088318 2.152761 3.402550 13 C 1.547815 2.551728 3.365026 4.590954 5.113787 14 C 2.539128 3.882488 4.684908 5.988212 6.565739 15 H 3.514091 4.763018 5.590013 6.831594 7.332923 16 H 2.794831 4.253302 4.947889 6.322440 7.023193 17 H 2.161630 2.746042 3.097110 4.260280 4.977701 18 H 2.175060 2.781778 3.749110 4.769328 5.022089 19 H 1.096808 2.150979 3.389818 4.556933 4.825455 20 H 1.098194 2.150232 2.693859 4.064563 4.825102 6 7 8 9 10 6 C 0.000000 7 C 1.395636 0.000000 8 H 2.153170 1.088191 0.000000 9 H 1.087096 2.153386 2.474600 0.000000 10 H 2.158286 3.405065 4.300796 2.488524 0.000000 11 H 3.399509 3.871014 4.959184 4.301330 2.488540 12 H 3.872232 3.393625 4.294457 4.959294 4.300525 13 C 4.622075 3.406924 3.488184 5.427665 6.162669 14 C 6.025646 4.732225 4.626742 6.787581 7.627229 15 H 6.730744 5.466305 5.254149 7.412491 8.367778 16 H 6.559512 5.246397 5.189797 7.376512 8.100587 17 H 4.769079 3.764574 4.109172 5.663348 5.973433 18 H 4.348954 3.198503 3.098175 4.999021 6.018433 19 H 4.053012 2.676200 2.465391 4.743860 5.892462 20 H 4.545790 3.374652 3.691045 5.482952 5.892107 11 12 13 14 15 11 H 0.000000 12 H 2.474005 0.000000 13 C 5.380548 3.415708 0.000000 14 C 6.728430 4.540760 1.490852 0.000000 15 H 7.575442 5.482430 2.253041 1.085336 0.000000 16 H 6.997788 4.637644 2.247979 1.086636 1.857285 17 H 4.887048 2.952422 1.106377 2.146031 2.782037 18 H 5.641627 4.053941 1.098870 2.137351 2.489830 19 H 5.499271 3.715785 2.165445 2.773867 3.653474 20 H 4.761759 2.500107 2.164504 2.752980 3.831223 16 17 18 19 20 16 H 0.000000 17 H 2.775210 0.000000 18 H 3.102102 1.749321 0.000000 19 H 2.974109 3.064581 2.520656 0.000000 20 H 2.593448 2.513357 3.071408 1.759707 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419299 0.042269 -0.698432 2 6 0 0.058818 0.018486 -0.374903 3 6 0 0.736693 -1.195465 -0.196500 4 6 0 2.090561 -1.220112 0.140512 5 6 0 2.793351 -0.025029 0.305093 6 6 0 2.131925 1.191555 0.128752 7 6 0 0.777672 1.209931 -0.208092 8 1 0 0.270232 2.162229 -0.348778 9 1 0 2.671309 2.127714 0.248952 10 1 0 3.848712 -0.041902 0.563982 11 1 0 2.597764 -2.172938 0.269623 12 1 0 0.197655 -2.131570 -0.329096 13 6 0 -2.313785 0.004267 0.564177 14 6 0 -3.772168 -0.006022 0.254901 15 1 0 -4.498739 0.386682 0.959054 16 1 0 -4.150595 -0.543674 -0.610258 17 1 0 -2.034818 -0.890686 1.151805 18 1 0 -2.066848 0.857328 1.211343 19 1 0 -1.662060 0.943094 -1.275119 20 1 0 -1.675229 -0.815560 -1.334561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4048537 0.8758070 0.7823683 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.7663665285 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.68D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002578 -0.000051 0.000416 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.521485782 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039720 0.000009187 -0.000022803 2 6 -0.000070668 -0.000002752 0.000044148 3 6 0.000019961 -0.000001821 -0.000004707 4 6 -0.000006332 0.000002036 -0.000016375 5 6 -0.000007420 0.000015722 -0.000012935 6 6 0.000018182 -0.000008961 -0.000013084 7 6 0.000040967 -0.000015240 -0.000001517 8 1 -0.000011952 -0.000001527 -0.000012546 9 1 -0.000001429 -0.000001163 0.000000955 10 1 -0.000000756 -0.000001009 0.000001440 11 1 -0.000002315 0.000001326 0.000004420 12 1 -0.000008510 -0.000000030 0.000001024 13 6 -0.000016584 0.000011952 0.000001809 14 6 0.000001189 0.000016192 0.000038608 15 1 -0.000001418 -0.000010352 -0.000002183 16 1 -0.000001858 -0.000007972 -0.000005921 17 1 0.000006338 -0.000007612 0.000005746 18 1 0.000004581 -0.000001490 -0.000013945 19 1 0.000003667 -0.000000991 0.000006171 20 1 -0.000005363 0.000004508 0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070668 RMS 0.000016375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048679 RMS 0.000010411 Search for a local minimum. Step number 27 out of a maximum of 108 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 21 22 23 24 25 26 27 DE= -8.41D-07 DEPred=-9.29D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 2.65D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00097 0.00416 0.00723 0.01587 Eigenvalues --- 0.01746 0.01764 0.01765 0.01769 0.01771 Eigenvalues --- 0.01805 0.01841 0.02095 0.03869 0.03983 Eigenvalues --- 0.04867 0.05349 0.08291 0.09637 0.11979 Eigenvalues --- 0.13013 0.13641 0.15370 0.15909 0.15993 Eigenvalues --- 0.16008 0.16037 0.16066 0.21306 0.21979 Eigenvalues --- 0.22106 0.22940 0.23268 0.25584 0.28672 Eigenvalues --- 0.30201 0.32187 0.34517 0.34659 0.34763 Eigenvalues --- 0.34812 0.34814 0.34827 0.34869 0.35004 Eigenvalues --- 0.35217 0.35712 0.36278 0.38685 0.40189 Eigenvalues --- 0.41492 0.42090 0.42869 0.68793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.67190140D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09178 -0.12287 0.02556 0.02206 -0.00936 RFO-DIIS coefs: -0.01997 0.00842 0.00383 0.00055 Iteration 1 RMS(Cart)= 0.00110884 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85972 -0.00001 0.00000 0.00001 0.00001 2.85973 R2 2.92495 -0.00001 -0.00006 0.00003 -0.00003 2.92491 R3 2.07267 -0.00000 0.00002 -0.00001 0.00001 2.07267 R4 2.07529 -0.00001 0.00001 -0.00004 -0.00003 2.07526 R5 2.64900 -0.00000 0.00002 -0.00000 0.00001 2.64901 R6 2.64840 -0.00005 0.00002 -0.00010 -0.00008 2.64832 R7 2.63692 -0.00002 -0.00000 -0.00001 -0.00002 2.63691 R8 2.05662 -0.00001 -0.00000 -0.00002 -0.00002 2.05661 R9 2.63834 -0.00001 0.00003 -0.00002 0.00001 2.63834 R10 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R11 2.63795 -0.00002 0.00000 -0.00003 -0.00002 2.63793 R12 2.05372 0.00000 0.00000 0.00000 0.00001 2.05373 R13 2.63737 -0.00002 0.00002 -0.00004 -0.00001 2.63736 R14 2.05431 0.00000 0.00000 0.00000 0.00000 2.05432 R15 2.05638 0.00001 -0.00001 0.00004 0.00002 2.05641 R16 2.81730 -0.00003 -0.00004 -0.00004 -0.00008 2.81723 R17 2.09075 0.00001 0.00002 0.00002 0.00004 2.09079 R18 2.07656 -0.00001 -0.00000 -0.00003 -0.00003 2.07653 R19 2.05099 0.00001 -0.00002 0.00005 0.00003 2.05102 R20 2.05344 -0.00000 -0.00001 0.00002 0.00001 2.05346 A1 1.97109 -0.00005 0.00007 -0.00023 -0.00016 1.97092 A2 1.91931 0.00001 -0.00006 0.00005 -0.00000 1.91931 A3 1.91685 0.00001 0.00001 0.00003 0.00003 1.91689 A4 1.89775 0.00002 0.00000 0.00003 0.00003 1.89778 A5 1.89511 0.00002 0.00005 0.00006 0.00011 1.89522 A6 1.86023 -0.00001 -0.00009 0.00008 -0.00001 1.86022 A7 2.10965 -0.00002 -0.00005 -0.00006 -0.00011 2.10954 A8 2.10958 0.00001 0.00005 0.00001 0.00006 2.10964 A9 2.06353 0.00002 0.00000 0.00005 0.00005 2.06358 A10 2.11206 -0.00001 -0.00001 -0.00003 -0.00004 2.11202 A11 2.08273 0.00000 -0.00000 -0.00001 -0.00001 2.08272 A12 2.08838 0.00001 0.00001 0.00004 0.00005 2.08843 A13 2.09641 -0.00000 0.00001 -0.00002 -0.00001 2.09640 A14 2.09075 0.00001 -0.00000 0.00004 0.00004 2.09079 A15 2.09601 -0.00000 -0.00000 -0.00002 -0.00002 2.09598 A16 2.08587 0.00000 0.00000 0.00001 0.00002 2.08589 A17 2.09858 -0.00000 0.00001 -0.00001 -0.00000 2.09858 A18 2.09872 -0.00000 -0.00001 -0.00001 -0.00002 2.09871 A19 2.09640 0.00000 -0.00001 0.00001 0.00000 2.09640 A20 2.09607 -0.00000 -0.00000 -0.00001 -0.00002 2.09605 A21 2.09071 0.00000 0.00001 0.00000 0.00001 2.09072 A22 2.11210 -0.00000 -0.00000 -0.00002 -0.00002 2.11208 A23 2.08220 -0.00001 0.00001 -0.00004 -0.00003 2.08216 A24 2.08888 0.00001 -0.00001 0.00006 0.00006 2.08894 A25 1.97824 0.00001 0.00002 0.00007 0.00009 1.97832 A26 1.88326 -0.00001 0.00003 -0.00008 -0.00005 1.88321 A27 1.90868 0.00001 0.00004 0.00002 0.00006 1.90874 A28 1.92970 0.00000 0.00002 -0.00002 0.00000 1.92971 A29 1.92555 -0.00001 -0.00006 -0.00004 -0.00010 1.92544 A30 1.83226 0.00000 -0.00004 0.00004 0.00000 1.83226 A31 2.11505 -0.00001 -0.00006 -0.00002 -0.00006 2.11499 A32 2.10511 0.00001 -0.00003 0.00006 0.00005 2.10517 A33 2.05154 -0.00000 -0.00010 -0.00005 -0.00013 2.05141 D1 1.51309 0.00001 0.00193 0.00004 0.00197 1.51506 D2 -1.59643 0.00000 0.00190 -0.00003 0.00186 -1.59456 D3 -2.64684 0.00000 0.00194 -0.00004 0.00190 -2.64494 D4 0.52682 -0.00000 0.00191 -0.00011 0.00180 0.52862 D5 -0.60501 0.00000 0.00181 0.00011 0.00191 -0.60309 D6 2.56866 0.00000 0.00177 0.00004 0.00181 2.57047 D7 -3.11721 -0.00000 0.00012 0.00003 0.00016 -3.11705 D8 -0.97423 -0.00000 0.00019 -0.00001 0.00018 -0.97405 D9 1.00965 -0.00000 0.00017 0.00002 0.00019 1.00983 D10 1.03061 0.00000 0.00015 0.00010 0.00024 1.03085 D11 -3.10961 0.00001 0.00021 0.00006 0.00027 -3.10934 D12 -1.12573 0.00001 0.00019 0.00008 0.00027 -1.12545 D13 -0.98685 -0.00000 0.00022 -0.00005 0.00017 -0.98668 D14 1.15612 -0.00000 0.00028 -0.00009 0.00020 1.15632 D15 3.14000 -0.00000 0.00026 -0.00006 0.00020 3.14020 D16 -3.10843 -0.00000 -0.00008 -0.00005 -0.00013 -3.10855 D17 0.03933 -0.00000 -0.00017 -0.00002 -0.00019 0.03914 D18 0.00192 -0.00000 -0.00004 0.00002 -0.00002 0.00190 D19 -3.13351 -0.00000 -0.00013 0.00005 -0.00008 -3.13359 D20 3.10859 0.00000 0.00007 0.00005 0.00012 3.10871 D21 -0.03815 0.00001 0.00009 0.00021 0.00031 -0.03784 D22 -0.00175 0.00000 0.00004 -0.00002 0.00002 -0.00174 D23 3.13469 0.00000 0.00006 0.00014 0.00020 3.13490 D24 -0.00052 -0.00000 -0.00002 -0.00000 -0.00002 -0.00054 D25 -3.13672 -0.00000 -0.00004 0.00003 -0.00000 -3.13673 D26 3.13489 0.00000 0.00008 -0.00003 0.00004 3.13494 D27 -0.00131 0.00000 0.00006 0.00000 0.00006 -0.00125 D28 -0.00109 0.00000 0.00008 -0.00002 0.00006 -0.00103 D29 -3.13767 -0.00000 0.00002 -0.00005 -0.00004 -3.13771 D30 3.13510 0.00000 0.00010 -0.00005 0.00005 3.13514 D31 -0.00148 -0.00000 0.00004 -0.00009 -0.00005 -0.00153 D32 0.00125 -0.00000 -0.00008 0.00002 -0.00006 0.00119 D33 -3.13547 -0.00000 -0.00005 -0.00010 -0.00014 -3.13561 D34 3.13783 0.00000 -0.00002 0.00006 0.00003 3.13787 D35 0.00111 -0.00000 0.00002 -0.00006 -0.00004 0.00107 D36 0.00018 0.00000 0.00003 0.00000 0.00003 0.00021 D37 -3.13624 -0.00000 0.00000 -0.00016 -0.00016 -3.13640 D38 3.13692 0.00000 -0.00001 0.00012 0.00010 3.13702 D39 0.00049 -0.00000 -0.00004 -0.00005 -0.00008 0.00041 D40 -2.67652 -0.00001 -0.00036 -0.00007 -0.00043 -2.67695 D41 0.63131 0.00000 0.00058 -0.00001 0.00057 0.63188 D42 1.48958 -0.00001 -0.00043 0.00000 -0.00042 1.48916 D43 -1.48578 0.00000 0.00052 0.00006 0.00057 -1.48520 D44 -0.52946 -0.00000 -0.00035 -0.00001 -0.00037 -0.52983 D45 2.77837 0.00001 0.00059 0.00004 0.00063 2.77900 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003994 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-3.731294D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367086 0.529464 0.109864 2 6 0 -0.212075 0.320745 1.600666 3 6 0 0.850644 -0.435418 2.114362 4 6 0 0.974506 -0.662519 3.485567 5 6 0 0.033233 -0.134036 4.370975 6 6 0 -1.029399 0.622579 3.874018 7 6 0 -1.148180 0.846214 2.501554 8 1 0 -1.976614 1.441137 2.122145 9 1 0 -1.764618 1.043241 4.555397 10 1 0 0.129738 -0.306618 5.439620 11 1 0 1.809106 -1.248078 3.862879 12 1 0 1.592073 -0.845655 1.431422 13 6 0 -1.160938 -0.606908 -0.578713 14 6 0 -1.290738 -0.427688 -2.053010 15 1 0 -2.125498 -0.854728 -2.599636 16 1 0 -0.476747 -0.000415 -2.632360 17 1 0 -0.655972 -1.563568 -0.346483 18 1 0 -2.153928 -0.690104 -0.115539 19 1 0 -0.875269 1.481879 -0.084171 20 1 0 0.622374 0.600496 -0.361225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513302 0.000000 3 C 2.536114 1.401798 0.000000 4 C 3.823096 2.434673 1.395392 0.000000 5 C 4.330999 2.818087 2.418945 1.396151 0.000000 6 C 3.823111 2.434594 2.783938 2.412054 1.395930 7 C 2.535866 1.401431 2.405784 2.783945 2.418959 8 H 2.733313 2.154255 3.393362 3.872131 3.402630 9 H 4.688265 3.415088 3.871005 3.399552 2.156910 10 H 5.417764 3.904867 3.404943 2.158385 1.086784 11 H 4.688346 3.415257 2.153225 1.087107 2.157076 12 H 2.734185 2.155013 1.088310 2.152775 3.402552 13 C 1.547798 2.551582 3.365787 4.591468 5.113615 14 C 2.539153 3.882398 4.685356 5.988515 6.565570 15 H 3.514169 4.762925 5.590618 6.832031 7.332730 16 H 2.795101 4.253435 4.947986 6.322464 7.023150 17 H 2.161595 2.745737 3.098124 4.260863 4.977246 18 H 2.175076 2.781721 3.750304 4.770307 5.022121 19 H 1.096811 2.150985 3.389447 4.556659 4.825441 20 H 1.098181 2.150252 2.693279 4.064112 4.824970 6 7 8 9 10 6 C 0.000000 7 C 1.395628 0.000000 8 H 2.153210 1.088204 0.000000 9 H 1.087098 2.153390 2.474668 0.000000 10 H 2.158268 3.405045 4.300815 2.488484 0.000000 11 H 3.399499 3.871021 4.959204 4.301305 2.488521 12 H 3.872222 3.393610 4.294420 4.959287 4.300540 13 C 4.621228 3.405843 3.486323 5.426464 6.162496 14 C 6.025032 4.731511 4.625457 6.786696 7.627052 15 H 6.729937 5.465390 5.252463 7.411276 8.367565 16 H 6.559459 5.246396 5.189700 7.376428 8.100522 17 H 4.767737 3.763062 4.106881 5.661535 5.972961 18 H 4.347903 3.197026 3.095296 4.997369 6.018471 19 H 4.053321 2.676662 2.466263 4.744359 5.892456 20 H 4.546000 3.375017 3.691685 5.483331 5.891973 11 12 13 14 15 11 H 0.000000 12 H 2.474071 0.000000 13 C 5.381449 3.417120 0.000000 14 C 6.729027 4.541647 1.490812 0.000000 15 H 7.576274 5.483597 2.252980 1.085351 0.000000 16 H 6.997851 4.637755 2.247981 1.086642 1.857229 17 H 4.888238 2.954666 1.106399 2.146016 2.781844 18 H 5.643118 4.055836 1.098855 2.137230 2.489708 19 H 5.498885 3.715133 2.165459 2.774057 3.653816 20 H 4.761156 2.499050 2.164562 2.753053 3.831313 16 17 18 19 20 16 H 0.000000 17 H 2.775032 0.000000 18 H 3.102095 1.749328 0.000000 19 H 2.974775 3.064580 2.520608 0.000000 20 H 2.593688 2.513476 3.071460 1.759695 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419276 0.040621 -0.698676 2 6 0 0.058815 0.017765 -0.374937 3 6 0 0.737174 -1.195829 -0.195893 4 6 0 2.091035 -1.219713 0.141166 5 6 0 2.793293 -0.024226 0.305121 6 6 0 2.131341 1.191970 0.128182 7 6 0 0.777099 1.209590 -0.208711 8 1 0 0.269147 2.161580 -0.349733 9 1 0 2.670306 2.128418 0.248027 10 1 0 3.848648 -0.040492 0.564083 11 1 0 2.598683 -2.172231 0.270798 12 1 0 0.198494 -2.132204 -0.327971 13 6 0 -2.313675 0.005551 0.564060 14 6 0 -3.772060 -0.005852 0.255025 15 1 0 -4.498619 0.388094 0.958519 16 1 0 -4.150599 -0.546170 -0.608431 17 1 0 -2.034404 -0.887889 1.153884 18 1 0 -2.066973 0.860264 1.209106 19 1 0 -1.662081 0.940073 -1.277490 20 1 0 -1.675076 -0.818704 -1.332812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4047143 0.8758535 0.7824062 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.7707934522 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.68D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000490 -0.000002 -0.000064 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -349.521485835 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008490 0.000011568 -0.000005769 2 6 -0.000012170 -0.000007783 0.000015651 3 6 0.000003668 0.000003320 0.000002979 4 6 -0.000005087 0.000002947 -0.000005415 5 6 -0.000000273 0.000005021 -0.000007341 6 6 0.000004324 -0.000006010 -0.000008615 7 6 0.000012553 -0.000010179 -0.000001182 8 1 -0.000003224 0.000003305 -0.000003008 9 1 0.000000434 0.000001749 -0.000000608 10 1 0.000001008 0.000000496 -0.000000403 11 1 -0.000001423 0.000000252 0.000002181 12 1 -0.000003343 0.000000402 0.000000303 13 6 -0.000004417 -0.000001449 0.000000104 14 6 0.000001859 0.000004938 0.000000479 15 1 -0.000000416 -0.000004399 0.000003897 16 1 -0.000000891 -0.000001911 0.000001749 17 1 0.000000262 0.000000437 0.000001291 18 1 0.000000802 -0.000000071 0.000000158 19 1 0.000000731 -0.000001762 0.000001635 20 1 -0.000002888 -0.000000870 0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015651 RMS 0.000004879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018803 RMS 0.000003938 Search for a local minimum. Step number 28 out of a maximum of 108 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 21 22 23 24 25 26 27 28 DE= -5.31D-08 DEPred=-3.73D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.85D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 1 0 1 1 -1 1 -1 1 -1 0 1 1 1 0 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00086 0.00397 0.00718 0.01586 Eigenvalues --- 0.01745 0.01765 0.01765 0.01770 0.01779 Eigenvalues --- 0.01803 0.01875 0.02063 0.03884 0.03992 Eigenvalues --- 0.04875 0.05292 0.08418 0.09638 0.12042 Eigenvalues --- 0.12995 0.13308 0.15226 0.15824 0.15991 Eigenvalues --- 0.16005 0.16035 0.16060 0.19471 0.21983 Eigenvalues --- 0.22074 0.22694 0.23258 0.25886 0.28850 Eigenvalues --- 0.30184 0.32151 0.34487 0.34590 0.34735 Eigenvalues --- 0.34806 0.34813 0.34816 0.34867 0.34989 Eigenvalues --- 0.35204 0.35665 0.36264 0.38624 0.39872 Eigenvalues --- 0.40963 0.42065 0.42540 0.66113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.41420237D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26682 -0.21604 -0.08036 0.00611 0.01311 RFO-DIIS coefs: 0.01035 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041022 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85973 -0.00000 0.00001 -0.00000 0.00001 2.85974 R2 2.92491 -0.00000 -0.00006 0.00004 -0.00003 2.92489 R3 2.07267 -0.00000 0.00001 -0.00001 0.00000 2.07268 R4 2.07526 -0.00000 -0.00001 -0.00001 -0.00002 2.07524 R5 2.64901 -0.00001 0.00002 -0.00001 0.00000 2.64902 R6 2.64832 -0.00002 -0.00004 -0.00000 -0.00004 2.64828 R7 2.63691 -0.00001 -0.00001 0.00000 -0.00001 2.63690 R8 2.05661 -0.00000 -0.00001 0.00000 -0.00001 2.05660 R9 2.63834 -0.00001 0.00001 -0.00001 0.00000 2.63834 R10 2.05433 -0.00000 0.00000 -0.00000 0.00000 2.05433 R11 2.63793 -0.00001 -0.00002 0.00000 -0.00002 2.63791 R12 2.05373 -0.00000 0.00000 -0.00000 0.00000 2.05373 R13 2.63736 -0.00001 -0.00000 -0.00001 -0.00001 2.63734 R14 2.05432 -0.00000 0.00000 0.00000 0.00000 2.05432 R15 2.05641 0.00001 0.00000 0.00001 0.00001 2.05642 R16 2.81723 -0.00001 -0.00002 0.00000 -0.00002 2.81720 R17 2.09079 -0.00000 0.00002 -0.00000 0.00001 2.09080 R18 2.07653 -0.00000 0.00001 -0.00001 -0.00000 2.07653 R19 2.05102 -0.00000 0.00001 -0.00001 0.00001 2.05102 R20 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05345 A1 1.97092 -0.00002 0.00000 -0.00007 -0.00007 1.97085 A2 1.91931 0.00000 -0.00001 0.00002 0.00001 1.91932 A3 1.91689 0.00001 0.00000 0.00000 0.00001 1.91689 A4 1.89778 0.00001 -0.00002 0.00004 0.00002 1.89780 A5 1.89522 0.00001 0.00003 -0.00000 0.00002 1.89525 A6 1.86022 -0.00000 0.00000 0.00002 0.00002 1.86024 A7 2.10954 0.00000 -0.00006 0.00004 -0.00002 2.10952 A8 2.10964 -0.00001 0.00006 -0.00005 0.00000 2.10964 A9 2.06358 0.00001 0.00001 0.00001 0.00002 2.06360 A10 2.11202 -0.00000 -0.00001 -0.00001 -0.00001 2.11201 A11 2.08272 0.00000 -0.00001 -0.00000 -0.00001 2.08271 A12 2.08843 0.00000 0.00002 0.00001 0.00003 2.08846 A13 2.09640 -0.00000 -0.00001 0.00000 -0.00001 2.09639 A14 2.09079 0.00000 0.00002 0.00001 0.00002 2.09081 A15 2.09598 -0.00000 -0.00001 -0.00001 -0.00002 2.09596 A16 2.08589 0.00000 0.00000 0.00000 0.00001 2.08590 A17 2.09858 -0.00000 -0.00000 -0.00000 -0.00001 2.09857 A18 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A19 2.09640 0.00000 0.00001 -0.00001 0.00000 2.09640 A20 2.09605 0.00000 -0.00000 0.00000 0.00000 2.09605 A21 2.09072 -0.00000 -0.00001 0.00000 -0.00000 2.09072 A22 2.11208 -0.00000 -0.00001 -0.00000 -0.00001 2.11207 A23 2.08216 -0.00000 0.00001 -0.00001 -0.00000 2.08216 A24 2.08894 0.00000 0.00000 0.00001 0.00001 2.08895 A25 1.97832 0.00000 0.00004 0.00002 0.00005 1.97838 A26 1.88321 -0.00000 -0.00005 0.00002 -0.00003 1.88318 A27 1.90874 -0.00000 0.00004 -0.00004 -0.00000 1.90874 A28 1.92971 -0.00000 0.00002 -0.00001 0.00000 1.92971 A29 1.92544 -0.00000 -0.00002 0.00001 -0.00001 1.92543 A30 1.83226 0.00000 -0.00002 0.00000 -0.00002 1.83224 A31 2.11499 -0.00001 -0.00007 0.00000 -0.00007 2.11492 A32 2.10517 0.00000 0.00003 -0.00001 0.00002 2.10519 A33 2.05141 0.00000 -0.00000 -0.00000 -0.00000 2.05141 D1 1.51506 0.00000 0.00081 -0.00003 0.00077 1.51584 D2 -1.59456 0.00000 0.00069 0.00001 0.00071 -1.59385 D3 -2.64494 -0.00000 0.00077 -0.00002 0.00075 -2.64419 D4 0.52862 -0.00000 0.00066 0.00003 0.00069 0.52931 D5 -0.60309 0.00000 0.00077 0.00002 0.00079 -0.60230 D6 2.57047 0.00000 0.00066 0.00006 0.00072 2.57119 D7 -3.11705 -0.00000 0.00013 0.00000 0.00013 -3.11692 D8 -0.97405 0.00000 0.00014 0.00001 0.00015 -0.97391 D9 1.00983 -0.00000 0.00011 0.00000 0.00011 1.00994 D10 1.03085 0.00000 0.00016 -0.00000 0.00015 1.03100 D11 -3.10934 0.00000 0.00016 0.00001 0.00017 -3.10917 D12 -1.12545 0.00000 0.00013 -0.00000 0.00013 -1.12532 D13 -0.98668 -0.00000 0.00015 -0.00005 0.00010 -0.98658 D14 1.15632 -0.00000 0.00016 -0.00004 0.00012 1.15644 D15 3.14020 -0.00000 0.00013 -0.00004 0.00009 3.14029 D16 -3.10855 -0.00000 -0.00012 0.00004 -0.00008 -3.10863 D17 0.03914 -0.00000 -0.00019 0.00008 -0.00011 0.03903 D18 0.00190 -0.00000 -0.00001 -0.00001 -0.00001 0.00189 D19 -3.13359 -0.00000 -0.00008 0.00003 -0.00005 -3.13364 D20 3.10871 0.00000 0.00013 -0.00005 0.00008 3.10879 D21 -0.03784 0.00000 0.00017 -0.00013 0.00004 -0.03780 D22 -0.00174 0.00000 0.00002 -0.00001 0.00001 -0.00172 D23 3.13490 -0.00000 0.00006 -0.00008 -0.00002 3.13488 D24 -0.00054 -0.00000 -0.00004 0.00003 -0.00002 -0.00055 D25 -3.13673 -0.00000 -0.00002 0.00001 -0.00001 -3.13674 D26 3.13494 0.00000 0.00003 -0.00001 0.00002 3.13496 D27 -0.00125 0.00000 0.00005 -0.00003 0.00002 -0.00123 D28 -0.00103 0.00000 0.00008 -0.00004 0.00005 -0.00098 D29 -3.13771 0.00000 0.00001 0.00002 0.00003 -3.13768 D30 3.13514 0.00000 0.00006 -0.00002 0.00004 3.13519 D31 -0.00153 0.00000 -0.00001 0.00003 0.00003 -0.00151 D32 0.00119 -0.00000 -0.00007 0.00002 -0.00005 0.00114 D33 -3.13561 0.00000 -0.00006 0.00007 0.00002 -3.13559 D34 3.13787 -0.00000 -0.00000 -0.00003 -0.00003 3.13784 D35 0.00107 0.00000 0.00001 0.00002 0.00003 0.00111 D36 0.00021 0.00000 0.00002 -0.00000 0.00002 0.00023 D37 -3.13640 0.00000 -0.00003 0.00008 0.00005 -3.13635 D38 3.13702 -0.00000 0.00001 -0.00005 -0.00005 3.13697 D39 0.00041 -0.00000 -0.00004 0.00002 -0.00002 0.00039 D40 -2.67695 -0.00000 -0.00085 0.00000 -0.00085 -2.67780 D41 0.63188 0.00000 -0.00051 0.00002 -0.00049 0.63138 D42 1.48916 -0.00000 -0.00083 -0.00003 -0.00085 1.48831 D43 -1.48520 0.00000 -0.00048 -0.00001 -0.00050 -1.48570 D44 -0.52983 -0.00000 -0.00080 -0.00003 -0.00083 -0.53065 D45 2.77900 0.00000 -0.00045 -0.00001 -0.00047 2.77853 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-5.867621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5478 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3954 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3962 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0882 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4908 -DE/DX = 0.0 ! ! R17 R(13,17) 1.1064 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0989 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.9256 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.9685 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.8296 -DE/DX = 0.0 ! ! A4 A(13,1,19) 108.735 -DE/DX = 0.0 ! ! A5 A(13,1,20) 108.5882 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.5829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8679 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8733 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2344 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.01 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3308 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6582 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1149 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7934 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.091 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5127 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2395 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2472 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1149 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0948 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7897 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.013 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2992 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6872 -DE/DX = 0.0 ! ! A25 A(1,13,14) 113.3497 -DE/DX = 0.0 ! ! A26 A(1,13,17) 107.9001 -DE/DX = 0.0 ! ! A27 A(1,13,18) 109.3627 -DE/DX = 0.0 ! ! A28 A(14,13,17) 110.5641 -DE/DX = 0.0 ! ! A29 A(14,13,18) 110.3198 -DE/DX = 0.0 ! ! A30 A(17,13,18) 104.9809 -DE/DX = 0.0 ! ! A31 A(13,14,15) 121.1798 -DE/DX = 0.0 ! ! A32 A(13,14,16) 120.6172 -DE/DX = 0.0 ! ! A33 A(15,14,16) 117.5373 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 86.8067 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -91.3617 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -151.5439 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 30.2877 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -34.5546 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 147.2769 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -178.5939 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -55.8092 -DE/DX = 0.0 ! ! D9 D(2,1,13,18) 57.8591 -DE/DX = 0.0 ! ! D10 D(19,1,13,14) 59.0633 -DE/DX = 0.0 ! ! D11 D(19,1,13,17) -178.152 -DE/DX = 0.0 ! ! D12 D(19,1,13,18) -64.4837 -DE/DX = 0.0 ! ! D13 D(20,1,13,14) -56.5326 -DE/DX = 0.0 ! ! D14 D(20,1,13,17) 66.2522 -DE/DX = 0.0 ! ! D15 D(20,1,13,18) 179.9204 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.1068 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 2.2426 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.1089 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -179.5417 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 178.1161 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -2.1681 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.0995 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.6163 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.0309 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.7213 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.6186 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.0718 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0589 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.7773 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.6305 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) -0.0879 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0682 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.657 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.7866 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0614 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.012 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.7026 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) 179.7381 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.0234 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -153.3778 -DE/DX = 0.0 ! ! D41 D(1,13,14,16) 36.2039 -DE/DX = 0.0 ! ! D42 D(17,13,14,15) 85.3226 -DE/DX = 0.0 ! ! D43 D(17,13,14,16) -85.0958 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) -30.3568 -DE/DX = 0.0 ! ! D45 D(18,13,14,16) 159.2249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367086 0.529464 0.109864 2 6 0 -0.212075 0.320745 1.600666 3 6 0 0.850644 -0.435418 2.114362 4 6 0 0.974506 -0.662519 3.485567 5 6 0 0.033233 -0.134036 4.370975 6 6 0 -1.029399 0.622579 3.874018 7 6 0 -1.148180 0.846214 2.501554 8 1 0 -1.976614 1.441137 2.122145 9 1 0 -1.764618 1.043241 4.555397 10 1 0 0.129738 -0.306618 5.439620 11 1 0 1.809106 -1.248078 3.862879 12 1 0 1.592073 -0.845655 1.431422 13 6 0 -1.160938 -0.606908 -0.578713 14 6 0 -1.290738 -0.427688 -2.053010 15 1 0 -2.125498 -0.854728 -2.599636 16 1 0 -0.476747 -0.000415 -2.632360 17 1 0 -0.655972 -1.563568 -0.346483 18 1 0 -2.153928 -0.690104 -0.115539 19 1 0 -0.875269 1.481879 -0.084171 20 1 0 0.622374 0.600496 -0.361225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513302 0.000000 3 C 2.536114 1.401798 0.000000 4 C 3.823096 2.434673 1.395392 0.000000 5 C 4.330999 2.818087 2.418945 1.396151 0.000000 6 C 3.823111 2.434594 2.783938 2.412054 1.395930 7 C 2.535866 1.401431 2.405784 2.783945 2.418959 8 H 2.733313 2.154255 3.393362 3.872131 3.402630 9 H 4.688265 3.415088 3.871005 3.399552 2.156910 10 H 5.417764 3.904867 3.404943 2.158385 1.086784 11 H 4.688346 3.415257 2.153225 1.087107 2.157076 12 H 2.734185 2.155013 1.088310 2.152775 3.402552 13 C 1.547798 2.551582 3.365787 4.591468 5.113615 14 C 2.539153 3.882398 4.685356 5.988515 6.565570 15 H 3.514169 4.762925 5.590618 6.832031 7.332730 16 H 2.795101 4.253435 4.947986 6.322464 7.023150 17 H 2.161595 2.745737 3.098124 4.260863 4.977246 18 H 2.175076 2.781721 3.750304 4.770307 5.022121 19 H 1.096811 2.150985 3.389447 4.556659 4.825441 20 H 1.098181 2.150252 2.693279 4.064112 4.824970 6 7 8 9 10 6 C 0.000000 7 C 1.395628 0.000000 8 H 2.153210 1.088204 0.000000 9 H 1.087098 2.153390 2.474668 0.000000 10 H 2.158268 3.405045 4.300815 2.488484 0.000000 11 H 3.399499 3.871021 4.959204 4.301305 2.488521 12 H 3.872222 3.393610 4.294420 4.959287 4.300540 13 C 4.621228 3.405843 3.486323 5.426464 6.162496 14 C 6.025032 4.731511 4.625457 6.786696 7.627052 15 H 6.729937 5.465390 5.252463 7.411276 8.367565 16 H 6.559459 5.246396 5.189700 7.376428 8.100522 17 H 4.767737 3.763062 4.106881 5.661535 5.972961 18 H 4.347903 3.197026 3.095296 4.997369 6.018471 19 H 4.053321 2.676662 2.466263 4.744359 5.892456 20 H 4.546000 3.375017 3.691685 5.483331 5.891973 11 12 13 14 15 11 H 0.000000 12 H 2.474071 0.000000 13 C 5.381449 3.417120 0.000000 14 C 6.729027 4.541647 1.490812 0.000000 15 H 7.576274 5.483597 2.252980 1.085351 0.000000 16 H 6.997851 4.637755 2.247981 1.086642 1.857229 17 H 4.888238 2.954666 1.106399 2.146016 2.781844 18 H 5.643118 4.055836 1.098855 2.137230 2.489708 19 H 5.498885 3.715133 2.165459 2.774057 3.653816 20 H 4.761156 2.499050 2.164562 2.753053 3.831313 16 17 18 19 20 16 H 0.000000 17 H 2.775032 0.000000 18 H 3.102095 1.749328 0.000000 19 H 2.974775 3.064580 2.520608 0.000000 20 H 2.593688 2.513476 3.071460 1.759695 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419276 0.040621 -0.698676 2 6 0 0.058815 0.017765 -0.374937 3 6 0 0.737174 -1.195829 -0.195893 4 6 0 2.091035 -1.219713 0.141166 5 6 0 2.793293 -0.024226 0.305121 6 6 0 2.131341 1.191970 0.128182 7 6 0 0.777099 1.209590 -0.208711 8 1 0 0.269147 2.161580 -0.349733 9 1 0 2.670306 2.128418 0.248027 10 1 0 3.848648 -0.040492 0.564083 11 1 0 2.598683 -2.172231 0.270798 12 1 0 0.198494 -2.132204 -0.327971 13 6 0 -2.313675 0.005551 0.564060 14 6 0 -3.772060 -0.005852 0.255025 15 1 0 -4.498619 0.388094 0.958519 16 1 0 -4.150599 -0.546170 -0.608431 17 1 0 -2.034404 -0.887889 1.153884 18 1 0 -2.066973 0.860264 1.209106 19 1 0 -1.662081 0.940073 -1.277490 20 1 0 -1.675076 -0.818704 -1.332812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4047143 0.8758535 0.7824062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.19094 -10.18791 -10.18716 -10.18632 -10.18574 Alpha occ. eigenvalues -- -10.18559 -10.18422 -10.18347 -10.18337 -0.85038 Alpha occ. eigenvalues -- -0.79335 -0.74112 -0.73817 -0.66907 -0.59968 Alpha occ. eigenvalues -- -0.59355 -0.57085 -0.50664 -0.46709 -0.45567 Alpha occ. eigenvalues -- -0.43598 -0.42245 -0.41452 -0.40957 -0.38102 Alpha occ. eigenvalues -- -0.36634 -0.35292 -0.34078 -0.33130 -0.32859 Alpha occ. eigenvalues -- -0.24493 -0.23748 -0.19871 Alpha virt. eigenvalues -- 0.00422 0.00448 0.09340 0.11396 0.12841 Alpha virt. eigenvalues -- 0.13373 0.13886 0.15879 0.16439 0.17164 Alpha virt. eigenvalues -- 0.18334 0.19184 0.19603 0.20940 0.24993 Alpha virt. eigenvalues -- 0.26499 0.27076 0.31039 0.33117 0.34155 Alpha virt. eigenvalues -- 0.34737 0.46545 0.50582 0.52253 0.53440 Alpha virt. eigenvalues -- 0.54392 0.54669 0.56129 0.56286 0.58736 Alpha virt. eigenvalues -- 0.60031 0.60284 0.60824 0.61196 0.62059 Alpha virt. eigenvalues -- 0.62554 0.64277 0.66022 0.68026 0.70662 Alpha virt. eigenvalues -- 0.73214 0.73934 0.78770 0.83176 0.83309 Alpha virt. eigenvalues -- 0.84323 0.84530 0.86242 0.87179 0.87876 Alpha virt. eigenvalues -- 0.90162 0.91803 0.92933 0.94179 0.95504 Alpha virt. eigenvalues -- 0.96910 0.97598 0.99932 1.01103 1.10506 Alpha virt. eigenvalues -- 1.12141 1.15238 1.17886 1.19493 1.21910 Alpha virt. eigenvalues -- 1.26525 1.36132 1.42116 1.44191 1.45684 Alpha virt. eigenvalues -- 1.48941 1.49246 1.49651 1.51953 1.57367 Alpha virt. eigenvalues -- 1.64565 1.69580 1.72941 1.80737 1.81701 Alpha virt. eigenvalues -- 1.84060 1.88626 1.90921 1.92843 1.94974 Alpha virt. eigenvalues -- 1.95057 1.98118 2.00557 2.04228 2.06428 Alpha virt. eigenvalues -- 2.08366 2.14346 2.15196 2.15370 2.19035 Alpha virt. eigenvalues -- 2.24813 2.26711 2.30562 2.31621 2.36620 Alpha virt. eigenvalues -- 2.38498 2.41708 2.48941 2.55394 2.57931 Alpha virt. eigenvalues -- 2.64647 2.66574 2.70974 2.72947 2.74840 Alpha virt. eigenvalues -- 2.76257 2.77332 2.91923 3.05461 3.41349 Alpha virt. eigenvalues -- 4.08935 4.09975 4.12010 4.15769 4.24643 Alpha virt. eigenvalues -- 4.33458 4.40044 4.50683 4.70801 Beta occ. eigenvalues -- -10.19092 -10.18878 -10.18588 -10.18573 -10.18558 Beta occ. eigenvalues -- -10.18422 -10.18345 -10.18337 -10.17339 -0.85019 Beta occ. eigenvalues -- -0.78866 -0.73814 -0.73348 -0.65717 -0.59961 Beta occ. eigenvalues -- -0.58128 -0.56601 -0.50629 -0.46447 -0.45462 Beta occ. eigenvalues -- -0.43195 -0.41848 -0.41390 -0.40443 -0.37783 Beta occ. eigenvalues -- -0.36163 -0.34933 -0.33961 -0.33019 -0.32674 Beta occ. eigenvalues -- -0.24473 -0.23686 Beta virt. eigenvalues -- -0.03931 0.00455 0.00510 0.09359 0.11667 Beta virt. eigenvalues -- 0.12921 0.13744 0.14665 0.16057 0.16649 Beta virt. eigenvalues -- 0.17199 0.18547 0.19295 0.19679 0.21382 Beta virt. eigenvalues -- 0.25206 0.26753 0.27781 0.31041 0.33252 Beta virt. eigenvalues -- 0.34193 0.34746 0.46579 0.50873 0.52448 Beta virt. eigenvalues -- 0.53654 0.54590 0.55131 0.56170 0.58932 Beta virt. eigenvalues -- 0.59996 0.60042 0.60881 0.61481 0.61860 Beta virt. eigenvalues -- 0.62373 0.63217 0.64878 0.66413 0.68145 Beta virt. eigenvalues -- 0.71216 0.73647 0.74552 0.79046 0.83244 Beta virt. eigenvalues -- 0.83378 0.84350 0.84598 0.86513 0.87438 Beta virt. eigenvalues -- 0.88363 0.90529 0.91890 0.93687 0.94326 Beta virt. eigenvalues -- 0.95700 0.97684 0.98264 1.00420 1.01296 Beta virt. eigenvalues -- 1.10606 1.12268 1.15559 1.18088 1.19853 Beta virt. eigenvalues -- 1.22682 1.26530 1.36180 1.42146 1.44260 Beta virt. eigenvalues -- 1.45790 1.48946 1.49312 1.49675 1.51956 Beta virt. eigenvalues -- 1.59102 1.65629 1.71392 1.75440 1.80747 Beta virt. eigenvalues -- 1.81761 1.85310 1.89173 1.91205 1.93081 Beta virt. eigenvalues -- 1.95555 1.96844 1.98277 2.02498 2.05340 Beta virt. eigenvalues -- 2.06567 2.10221 2.14403 2.15385 2.16134 Beta virt. eigenvalues -- 2.19466 2.25783 2.27053 2.30948 2.31756 Beta virt. eigenvalues -- 2.37090 2.38571 2.42373 2.49702 2.55575 Beta virt. eigenvalues -- 2.57946 2.64987 2.66585 2.71376 2.72964 Beta virt. eigenvalues -- 2.74846 2.76476 2.77357 2.92028 3.05466 Beta virt. eigenvalues -- 3.41353 4.09388 4.11589 4.12022 4.16247 Beta virt. eigenvalues -- 4.25517 4.33460 4.40080 4.50874 4.70808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162823 0.349728 -0.057266 0.006448 0.000380 0.006671 2 C 0.349728 4.638712 0.545252 -0.018824 -0.034519 -0.019348 3 C -0.057266 0.545252 4.965515 0.523253 -0.035666 -0.046969 4 C 0.006448 -0.018824 0.523253 4.869201 0.550413 -0.026726 5 C 0.000380 -0.034519 -0.035666 0.550413 4.854668 0.550801 6 C 0.006671 -0.019348 -0.046969 -0.026726 0.550801 4.870560 7 C -0.056411 0.549669 -0.039314 -0.046834 -0.035554 0.522225 8 H -0.009488 -0.045622 0.006270 0.000371 0.004864 -0.046769 9 H -0.000178 0.003722 0.000859 0.004583 -0.043519 0.355959 10 H 0.000007 0.000735 0.004650 -0.043165 0.358364 -0.043185 11 H -0.000177 0.003689 -0.039707 0.355994 -0.043460 0.004590 12 H -0.009395 -0.046537 0.354438 -0.046518 0.004878 0.000375 13 C 0.363287 -0.040218 -0.004006 -0.000056 0.000023 -0.000088 14 C -0.041189 0.004387 0.000081 0.000002 -0.000000 0.000001 15 H 0.003187 -0.000114 -0.000001 -0.000000 0.000000 -0.000000 16 H -0.005324 0.000196 -0.000003 -0.000000 0.000000 -0.000000 17 H -0.045197 -0.001073 0.004352 -0.000144 -0.000005 -0.000010 18 H -0.037766 -0.001344 -0.000141 -0.000006 -0.000007 -0.000114 19 H 0.358830 -0.028915 0.004112 -0.000206 0.000011 0.000107 20 H 0.359762 -0.029922 -0.005288 0.000098 0.000012 -0.000212 7 8 9 10 11 12 1 C -0.056411 -0.009488 -0.000178 0.000007 -0.000177 -0.009395 2 C 0.549669 -0.045622 0.003722 0.000735 0.003689 -0.046537 3 C -0.039314 0.006270 0.000859 0.004650 -0.039707 0.354438 4 C -0.046834 0.000371 0.004583 -0.043165 0.355994 -0.046518 5 C -0.035554 0.004864 -0.043519 0.358364 -0.043460 0.004878 6 C 0.522225 -0.046769 0.355959 -0.043185 0.004590 0.000375 7 C 4.962197 0.354178 -0.039647 0.004643 0.000854 0.006217 8 H 0.354178 0.613581 -0.005677 -0.000184 0.000018 -0.000184 9 H -0.039647 -0.005677 0.602347 -0.005580 -0.000192 0.000018 10 H 0.004643 -0.000184 -0.005580 0.602646 -0.005567 -0.000184 11 H 0.000854 0.000018 -0.000192 -0.005567 0.602392 -0.005706 12 H 0.006217 -0.000184 0.000018 -0.000184 -0.005706 0.614847 13 C -0.003431 0.000298 -0.000000 0.000000 -0.000000 0.000346 14 C 0.000061 -0.000049 -0.000000 0.000000 -0.000000 -0.000062 15 H -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000001 16 H 0.000001 0.000001 0.000000 0.000000 -0.000000 0.000003 17 H -0.000045 0.000026 0.000000 -0.000000 0.000003 0.000916 18 H 0.003682 0.000557 0.000002 -0.000000 0.000000 0.000031 19 H -0.005306 0.005594 -0.000007 -0.000000 0.000003 0.000062 20 H 0.003882 0.000061 0.000003 -0.000000 -0.000006 0.005127 13 14 15 16 17 18 1 C 0.363287 -0.041189 0.003187 -0.005324 -0.045197 -0.037766 2 C -0.040218 0.004387 -0.000114 0.000196 -0.001073 -0.001344 3 C -0.004006 0.000081 -0.000001 -0.000003 0.004352 -0.000141 4 C -0.000056 0.000002 -0.000000 -0.000000 -0.000144 -0.000006 5 C 0.000023 -0.000000 0.000000 0.000000 -0.000005 -0.000007 6 C -0.000088 0.000001 -0.000000 -0.000000 -0.000010 -0.000114 7 C -0.003431 0.000061 -0.000001 0.000001 -0.000045 0.003682 8 H 0.000298 -0.000049 0.000001 0.000001 0.000026 0.000557 9 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000000 12 H 0.000346 -0.000062 0.000001 0.000003 0.000916 0.000031 13 C 4.983312 0.366177 -0.028677 -0.039475 0.367691 0.371390 14 C 0.366177 5.323133 0.368245 0.373355 -0.046852 -0.036402 15 H -0.028677 0.368245 0.556016 -0.038107 0.001292 -0.004829 16 H -0.039475 0.373355 -0.038107 0.559996 0.000251 0.004431 17 H 0.367691 -0.046852 0.001292 0.000251 0.607878 -0.040175 18 H 0.371390 -0.036402 -0.004829 0.004431 -0.040175 0.593837 19 H -0.039001 0.000703 0.000036 0.000001 0.006103 -0.005348 20 H -0.040612 -0.003476 -0.000033 0.004694 -0.005062 0.005791 19 20 1 C 0.358830 0.359762 2 C -0.028915 -0.029922 3 C 0.004112 -0.005288 4 C -0.000206 0.000098 5 C 0.000011 0.000012 6 C 0.000107 -0.000212 7 C -0.005306 0.003882 8 H 0.005594 0.000061 9 H -0.000007 0.000003 10 H -0.000000 -0.000000 11 H 0.000003 -0.000006 12 H 0.000062 0.005127 13 C -0.039001 -0.040612 14 C 0.000703 -0.003476 15 H 0.000036 -0.000033 16 H 0.000001 0.004694 17 H 0.006103 -0.005062 18 H -0.005348 0.005791 19 H 0.592909 -0.036324 20 H -0.036324 0.600071 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.038865 -0.007454 0.000465 -0.000050 -0.000006 0.000022 2 C -0.007454 0.005788 -0.000740 -0.000098 -0.000063 0.000091 3 C 0.000465 -0.000740 0.001396 -0.000339 -0.000064 0.000075 4 C -0.000050 -0.000098 -0.000339 0.000949 0.000253 -0.000083 5 C -0.000006 -0.000063 -0.000064 0.000253 0.000247 -0.000291 6 C 0.000022 0.000091 0.000075 -0.000083 -0.000291 0.000541 7 C -0.000403 0.000060 -0.000160 0.000088 0.000084 0.000087 8 H 0.000219 -0.000014 -0.000002 0.000001 -0.000006 0.000049 9 H 0.000002 0.000014 -0.000001 0.000001 -0.000010 0.000030 10 H -0.000000 -0.000005 0.000001 -0.000012 0.000015 -0.000010 11 H 0.000002 0.000009 0.000007 -0.000025 -0.000017 0.000008 12 H -0.000004 0.000078 -0.000016 0.000046 -0.000000 -0.000000 13 C 0.007952 0.000094 0.000004 0.000007 -0.000000 0.000008 14 C -0.013198 0.000581 0.000001 0.000000 0.000000 -0.000000 15 H 0.000108 -0.000001 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000803 -0.000077 0.000001 0.000000 -0.000000 0.000000 17 H -0.012684 0.003129 -0.000014 0.000000 0.000001 -0.000004 18 H 0.006777 -0.001116 -0.000000 0.000001 -0.000001 0.000004 19 H -0.007141 0.002441 -0.000091 0.000004 0.000002 -0.000013 20 H 0.001493 -0.000751 0.000140 -0.000006 -0.000001 0.000003 7 8 9 10 11 12 1 C -0.000403 0.000219 0.000002 -0.000000 0.000002 -0.000004 2 C 0.000060 -0.000014 0.000014 -0.000005 0.000009 0.000078 3 C -0.000160 -0.000002 -0.000001 0.000001 0.000007 -0.000016 4 C 0.000088 0.000001 0.000001 -0.000012 -0.000025 0.000046 5 C 0.000084 -0.000006 -0.000010 0.000015 -0.000017 -0.000000 6 C 0.000087 0.000049 0.000030 -0.000010 0.000008 -0.000000 7 C 0.000235 -0.000139 -0.000052 0.000007 -0.000007 -0.000002 8 H -0.000139 0.000014 0.000005 -0.000000 0.000000 -0.000000 9 H -0.000052 0.000005 -0.000008 -0.000002 0.000000 -0.000000 10 H 0.000007 -0.000000 -0.000002 0.000003 -0.000005 0.000000 11 H -0.000007 0.000000 0.000000 -0.000005 0.000051 -0.000008 12 H -0.000002 -0.000000 -0.000000 0.000000 -0.000008 -0.000184 13 C -0.000045 -0.000007 -0.000000 0.000000 -0.000000 0.000006 14 C 0.000010 -0.000015 -0.000000 0.000000 0.000000 -0.000009 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 17 H 0.000135 -0.000010 -0.000000 0.000000 -0.000001 0.000095 18 H -0.000154 0.000039 0.000000 -0.000000 0.000000 -0.000005 19 H 0.000085 -0.000107 -0.000001 0.000000 -0.000000 0.000005 20 H -0.000029 0.000003 0.000000 -0.000000 0.000000 -0.000024 13 14 15 16 17 18 1 C 0.007952 -0.013198 0.000108 0.000803 -0.012684 0.006777 2 C 0.000094 0.000581 -0.000001 -0.000077 0.003129 -0.001116 3 C 0.000004 0.000001 0.000000 0.000001 -0.000014 -0.000000 4 C 0.000007 0.000000 -0.000000 0.000000 0.000000 0.000001 5 C -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000001 6 C 0.000008 -0.000000 -0.000000 0.000000 -0.000004 0.000004 7 C -0.000045 0.000010 -0.000000 0.000000 0.000135 -0.000154 8 H -0.000007 -0.000015 0.000000 -0.000000 -0.000010 0.000039 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 12 H 0.000006 -0.000009 -0.000000 -0.000001 0.000095 -0.000005 13 C -0.062110 -0.042405 -0.000456 -0.000181 0.013985 0.005296 14 C -0.042405 1.189385 -0.006413 -0.006844 -0.029179 -0.008915 15 H -0.000456 -0.006413 -0.047074 0.002347 -0.000551 0.000848 16 H -0.000181 -0.006844 0.002347 -0.046584 -0.000388 0.000040 17 H 0.013985 -0.029179 -0.000551 -0.000388 0.095426 -0.011056 18 H 0.005296 -0.008915 0.000848 0.000040 -0.011056 0.022477 19 H -0.001191 0.005823 -0.000050 -0.000091 0.000923 -0.001072 20 H 0.000703 -0.000545 0.000022 0.000033 -0.001044 0.000163 19 20 1 C -0.007141 0.001493 2 C 0.002441 -0.000751 3 C -0.000091 0.000140 4 C 0.000004 -0.000006 5 C 0.000002 -0.000001 6 C -0.000013 0.000003 7 C 0.000085 -0.000029 8 H -0.000107 0.000003 9 H -0.000001 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000005 -0.000024 13 C -0.001191 0.000703 14 C 0.005823 -0.000545 15 H -0.000050 0.000022 16 H -0.000091 0.000033 17 H 0.000923 -0.001044 18 H -0.001072 0.000163 19 H 0.002694 -0.000580 20 H -0.000580 -0.000658 Mulliken charges and spin densities: 1 2 1 C -0.348733 0.015767 2 C 0.170346 0.001968 3 C -0.180420 0.000662 4 C -0.127883 0.000734 5 C -0.131683 0.000143 6 C -0.127870 0.000515 7 C -0.181066 -0.000200 8 H 0.122154 0.000028 9 H 0.127305 -0.000022 10 H 0.126820 -0.000008 11 H 0.127274 0.000013 12 H 0.121327 -0.000023 13 C -0.256958 -0.078343 14 C -0.308116 1.088277 15 H 0.142987 -0.051220 16 H 0.139979 -0.050942 17 H 0.150052 0.058763 18 H 0.146411 0.013325 19 H 0.146638 0.001641 20 H 0.141436 -0.001077 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.060659 0.016331 2 C 0.170346 0.001968 3 C -0.059094 0.000638 4 C -0.000610 0.000748 5 C -0.004862 0.000135 6 C -0.000565 0.000493 7 C -0.058912 -0.000172 13 C 0.039506 -0.006256 14 C -0.025150 0.986115 Electronic spatial extent (au): = 1509.1697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0780 Y= -0.0776 Z= 0.1117 Tot= 0.1568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9320 YY= -50.9585 ZZ= -56.7392 XY= 0.2879 XZ= 1.1698 YZ= 0.5317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2779 YY= 2.2514 ZZ= -3.5293 XY= 0.2879 XZ= 1.1698 YZ= 0.5317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6408 YYY= -0.0287 ZZZ= 0.1632 XYY= 6.0136 XXY= -0.7182 XXZ= 6.2711 XZZ= -6.3227 YZZ= 0.2230 YYZ= -0.3187 XYZ= -2.6279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1576.4045 YYYY= -307.3949 ZZZZ= -135.7109 XXXY= 1.4201 XXXZ= 10.8555 YYYX= 0.2587 YYYZ= -0.0210 ZZZX= -1.2073 ZZZY= 1.0557 XXYY= -318.9857 XXZZ= -297.6001 YYZZ= -79.7456 XXYZ= 10.7708 YYXZ= 3.8908 ZZXY= -0.8846 N-N= 3.997707934522D+02 E-N=-1.607884359025D+03 KE= 3.460458979691D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02005 22.53716 8.04182 7.51759 2 C(13) 0.00026 0.28719 0.10248 0.09580 3 C(13) 0.00078 0.87882 0.31358 0.29314 4 C(13) 0.00028 0.31847 0.11364 0.10623 5 C(13) -0.00001 -0.00589 -0.00210 -0.00197 6 C(13) 0.00001 0.01663 0.00593 0.00555 7 C(13) -0.00006 -0.06230 -0.02223 -0.02078 8 H(1) 0.00001 0.03489 0.01245 0.01164 9 H(1) -0.00001 -0.03666 -0.01308 -0.01223 10 H(1) -0.00000 -0.00815 -0.00291 -0.00272 11 H(1) 0.00001 0.02649 0.00945 0.00884 12 H(1) 0.00007 0.33309 0.11885 0.11111 13 C(13) -0.02593 -29.14709 -10.40041 -9.72242 14 C(13) 0.11877 133.51739 47.64232 44.53661 15 H(1) -0.01517 -67.81454 -24.19792 -22.62050 16 H(1) -0.01499 -66.98856 -23.90318 -22.34498 17 H(1) 0.03108 138.94384 49.57862 46.34668 18 H(1) 0.00736 32.88479 11.73411 10.96918 19 H(1) -0.00052 -2.31521 -0.82612 -0.77227 20 H(1) -0.00036 -1.61302 -0.57557 -0.53805 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013689 -0.014628 0.000939 2 Atom 0.005677 -0.003285 -0.002392 3 Atom 0.002616 -0.001275 -0.001341 4 Atom 0.001168 -0.001103 -0.000065 5 Atom 0.001027 -0.000662 -0.000365 6 Atom 0.001211 -0.000837 -0.000373 7 Atom 0.002640 -0.001165 -0.001476 8 Atom 0.001997 -0.000475 -0.001522 9 Atom 0.000829 -0.000319 -0.000509 10 Atom 0.000730 -0.000370 -0.000361 11 Atom 0.000848 -0.000308 -0.000540 12 Atom 0.001921 -0.000438 -0.001483 13 Atom 0.013751 -0.001778 -0.011973 14 Atom -0.533677 0.662052 -0.128375 15 Atom -0.005948 -0.002221 0.008169 16 Atom -0.053220 0.013032 0.040188 17 Atom 0.010400 -0.004771 -0.005629 18 Atom 0.008461 -0.005954 -0.002507 19 Atom 0.005445 -0.005308 -0.000137 20 Atom 0.002839 -0.003354 0.000515 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006082 -0.020575 0.005180 2 Atom -0.000751 0.000296 -0.000795 3 Atom -0.001388 0.000190 -0.000320 4 Atom -0.000420 0.000312 -0.000023 5 Atom 0.000032 -0.000126 -0.000031 6 Atom 0.000428 -0.000413 0.000014 7 Atom 0.001102 -0.000559 -0.000184 8 Atom 0.001901 -0.000500 -0.000346 9 Atom 0.000491 -0.000007 0.000003 10 Atom 0.000023 0.000051 -0.000004 11 Atom -0.000524 -0.000022 0.000004 12 Atom -0.001966 -0.000980 0.000370 13 Atom -0.002427 0.005676 -0.007209 14 Atom 0.068539 -0.040796 -0.694535 15 Atom -0.033020 -0.064756 0.006785 16 Atom 0.027041 0.038320 0.029133 17 Atom -0.006661 0.008504 -0.005885 18 Atom 0.007972 0.010832 0.003913 19 Atom 0.003657 -0.008193 -0.004659 20 Atom -0.004148 -0.007230 0.003838 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 -2.174 -0.776 -0.725 -0.0251 0.9482 -0.3167 1 C(13) Bbb -0.0141 -1.888 -0.674 -0.630 0.6110 0.2653 0.7459 Bcc 0.0303 4.062 1.449 1.355 0.7913 -0.1748 -0.5859 Baa -0.0038 -0.507 -0.181 -0.169 0.0539 0.8710 0.4883 2 C(13) Bbb -0.0020 -0.265 -0.095 -0.089 -0.0811 -0.4835 0.8716 Bcc 0.0058 0.772 0.276 0.258 0.9952 -0.0866 0.0446 Baa -0.0018 -0.248 -0.088 -0.083 0.2474 0.8573 0.4515 3 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.1929 -0.4131 0.8900 Bcc 0.0031 0.413 0.147 0.138 0.9495 -0.3073 0.0632 Baa -0.0012 -0.158 -0.056 -0.053 0.1801 0.9832 -0.0298 4 C(13) Bbb -0.0001 -0.018 -0.006 -0.006 -0.2112 0.0682 0.9751 Bcc 0.0013 0.176 0.063 0.059 0.9607 -0.1693 0.2200 Baa -0.0007 -0.089 -0.032 -0.030 -0.0116 0.9952 0.0969 5 C(13) Bbb -0.0004 -0.050 -0.018 -0.017 0.0916 -0.0955 0.9912 Bcc 0.0010 0.139 0.050 0.047 0.9957 0.0204 -0.0900 Baa -0.0009 -0.126 -0.045 -0.042 -0.2262 0.9556 -0.1887 6 C(13) Bbb -0.0004 -0.060 -0.021 -0.020 0.1787 0.2312 0.9564 Bcc 0.0014 0.186 0.066 0.062 0.9575 0.1826 -0.2230 Baa -0.0016 -0.210 -0.075 -0.070 0.0414 0.3222 0.9458 7 C(13) Bbb -0.0015 -0.195 -0.069 -0.065 -0.2860 0.9108 -0.2977 Bcc 0.0030 0.404 0.144 0.135 0.9573 0.2581 -0.1299 Baa -0.0016 -0.872 -0.311 -0.291 -0.1162 0.4545 0.8831 8 H(1) Bbb -0.0015 -0.786 -0.280 -0.262 -0.4779 0.7539 -0.4508 Bcc 0.0031 1.658 0.592 0.553 0.8707 0.4744 -0.1296 Baa -0.0005 -0.273 -0.098 -0.091 0.1551 -0.4109 0.8984 9 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 -0.3098 0.8433 0.4392 Bcc 0.0010 0.539 0.192 0.180 0.9381 0.3465 -0.0035 Baa -0.0004 -0.199 -0.071 -0.066 -0.0391 0.8929 0.4487 10 H(1) Bbb -0.0004 -0.192 -0.069 -0.064 -0.0324 -0.4499 0.8925 Bcc 0.0007 0.391 0.140 0.131 0.9987 0.0203 0.0465 Baa -0.0005 -0.289 -0.103 -0.096 0.0571 0.1105 0.9922 11 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 0.3555 0.9265 -0.1236 Bcc 0.0011 0.560 0.200 0.187 0.9329 -0.3598 -0.0136 Baa -0.0018 -0.964 -0.344 -0.321 0.4139 0.3700 0.8317 12 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.3162 0.7983 -0.5125 Bcc 0.0033 1.740 0.621 0.580 0.8536 -0.4751 -0.2135 Baa -0.0162 -2.179 -0.778 -0.727 -0.1352 0.4238 0.8956 13 C(13) Bbb 0.0004 0.050 0.018 0.017 0.3144 0.8756 -0.3668 Bcc 0.0159 2.130 0.760 0.710 0.9396 -0.2320 0.2516 Baa -0.5378 -72.163 -25.749 -24.071 0.9881 0.0308 0.1507 14 C(13) Bbb -0.5321 -71.409 -25.481 -23.820 -0.1456 0.5036 0.8516 Bcc 1.0699 143.572 51.230 47.890 0.0497 0.8634 -0.5021 Baa -0.0704 -37.577 -13.408 -12.534 0.7481 0.3035 0.5902 15 H(1) Bbb -0.0056 -2.971 -1.060 -0.991 -0.0030 0.8909 -0.4542 Bcc 0.0760 40.548 14.468 13.525 -0.6636 0.3380 0.6674 Baa -0.0703 -37.510 -13.384 -12.512 0.9395 -0.2103 -0.2704 16 H(1) Bbb -0.0055 -2.919 -1.042 -0.974 0.0270 0.8323 -0.5537 Bcc 0.0758 40.429 14.426 13.486 0.3415 0.5129 0.7876 Baa -0.0113 -6.047 -2.158 -2.017 -0.1356 0.5816 0.8021 17 H(1) Bbb -0.0060 -3.205 -1.144 -1.069 0.5241 0.7291 -0.4401 Bcc 0.0173 9.252 3.301 3.086 0.8408 -0.3607 0.4037 Baa -0.0100 -5.314 -1.896 -1.772 -0.5703 0.6677 0.4784 18 H(1) Bbb -0.0084 -4.471 -1.595 -1.491 -0.1588 -0.6611 0.7333 Bcc 0.0183 9.785 3.491 3.264 0.8059 0.3423 0.4830 Baa -0.0082 -4.381 -1.563 -1.461 0.1561 0.7787 0.6077 19 H(1) Bbb -0.0049 -2.598 -0.927 -0.867 0.6297 -0.5525 0.5461 Bcc 0.0131 6.979 2.490 2.328 0.7610 0.2974 -0.5765 Baa -0.0058 -3.104 -1.108 -1.035 0.3399 -0.5805 0.7399 20 H(1) Bbb -0.0054 -2.868 -1.023 -0.957 0.6210 0.7294 0.2870 Bcc 0.0112 5.972 2.131 1.992 0.7063 -0.3619 -0.6084 --------------------------------------------------------------------------------- B after Tr= 0.013345 0.341913 -0.019873 Rot= 0.994427 -0.033479 -0.002098 -0.099950 Ang= -12.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,13,B16,1,A15,2,D14,0 H,13,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51330224 B2=1.4017981 B3=1.39539224 B4=1.39615072 B5=1.39592998 B6=1.40143054 B7=1.08820378 B8=1.08709771 B9=1.08678448 B10=1.08710667 B11=1.08830964 B12=1.54779836 B13=1.49081187 B14=1.08535077 B15=1.0866417 B16=1.10639943 B17=1.09885467 B18=1.09681109 B19=1.09818083 A1=120.86787441 A2=121.0100075 A3=120.11487687 A4=119.5127084 A5=118.23437611 A6=119.29920363 A7=119.7896998 A8=120.23949088 A9=120.091016 A10=119.65823084 A11=112.92562628 A12=113.34966407 A13=121.17976322 A14=120.61719128 A15=107.90009925 A16=109.36274364 A17=109.968464 A18=109.82958628 D1=-178.10680861 D2=-0.03088394 D3=-0.05889919 D4=0.1088842 D5=179.61629636 D6=179.73808795 D7=-179.77734512 D8=179.63054642 D9=179.61859918 D10=86.80671871 D11=-178.59392813 D12=-153.3777649 D13=36.20392293 D14=-55.80917345 D15=57.85906944 D16=-151.54385442 D17=-34.55462171 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-31G(d)\C9H11(2)\BESSELMAN\08-Sep-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H11 3-propylbenz yl radical\\0,2\C,-0.3670859603,0.5294637979,0.1098640942\C,-0.2120751 945,0.3207446963,1.6006664478\C,0.8506443932,-0.4354179569,2.114361912 2\C,0.9745060701,-0.662518973,3.4855668276\C,0.033233153,-0.1340361484 ,4.370975232\C,-1.0293993706,0.622578504,3.8740175963\C,-1.1481797721, 0.8462140365,2.5015536568\H,-1.9766141635,1.4411366439,2.1221448926\H, -1.7646177135,1.0432411244,4.5553973641\H,0.1297379699,-0.3066184151,5 .4396204925\H,1.8091064425,-1.2480776411,3.8628785914\H,1.592072915,-0 .8456549933,1.4314217984\C,-1.1609377486,-0.606908154,-0.5787126149\C, -1.290737874,-0.4276884059,-2.0530098214\H,-2.1254975548,-0.8547281238 ,-2.5996355128\H,-0.4767473893,-0.0004146441,-2.63236016\H,-0.65597182 01,-1.5635682895,-0.346483202\H,-2.1539282677,-0.6901040693,-0.1155389 36\H,-0.8752685847,1.4818793821,-0.0841707832\H,0.6223739981,0.6004963 759,-0.3612245422\\Version=ES64L-G16RevC.01\State=2-A\HF=-349.5214858\ S2=0.753884\S2-1=0.\S2A=0.75001\RMSD=4.617e-09\RMSF=4.879e-06\Dipole=- 0.003013,-0.0549788,-0.027803\Quadrupole=0.6186978,-1.8379164,1.219218 6,-1.8440575,-0.4668989,-0.1053936\PG=C01 [X(C9H11)]\\@ The archive entry for this job was punched. THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 43 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 43 minutes 54.8 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:46:22 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" ---------------------------- C9H11 3-propylbenzyl radical ---------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,-0.3670859603,0.5294637979,0.1098640942 C,0,-0.2120751945,0.3207446963,1.6006664478 C,0,0.8506443932,-0.4354179569,2.1143619122 C,0,0.9745060701,-0.662518973,3.4855668276 C,0,0.033233153,-0.1340361484,4.370975232 C,0,-1.0293993706,0.622578504,3.8740175963 C,0,-1.1481797721,0.8462140365,2.5015536568 H,0,-1.9766141635,1.4411366439,2.1221448926 H,0,-1.7646177135,1.0432411244,4.5553973641 H,0,0.1297379699,-0.3066184151,5.4396204925 H,0,1.8091064425,-1.2480776411,3.8628785914 H,0,1.592072915,-0.8456549933,1.4314217984 C,0,-1.1609377486,-0.606908154,-0.5787126149 C,0,-1.290737874,-0.4276884059,-2.0530098214 H,0,-2.1254975548,-0.8547281238,-2.5996355128 H,0,-0.4767473893,-0.0004146441,-2.63236016 H,0,-0.6559718201,-1.5635682895,-0.346483202 H,0,-2.1539282677,-0.6901040693,-0.115538936 H,0,-0.8752685847,1.4818793821,-0.0841707832 H,0,0.6223739981,0.6004963759,-0.3612245422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5478 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4014 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3959 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4908 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.1064 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0866 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.9256 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.9685 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.8296 calculate D2E/DX2 analytically ! ! A4 A(13,1,19) 108.735 calculate D2E/DX2 analytically ! ! A5 A(13,1,20) 108.5882 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.5829 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8679 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.8733 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2344 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.01 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.3308 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.6582 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1149 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7934 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.091 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5127 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2395 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2472 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1149 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0948 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7897 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.013 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.2992 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6872 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 113.3497 calculate D2E/DX2 analytically ! ! A26 A(1,13,17) 107.9001 calculate D2E/DX2 analytically ! ! A27 A(1,13,18) 109.3627 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 110.5641 calculate D2E/DX2 analytically ! ! A29 A(14,13,18) 110.3198 calculate D2E/DX2 analytically ! ! A30 A(17,13,18) 104.9809 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 121.1798 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 120.6172 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.5373 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 86.8067 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -91.3617 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -151.5439 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 30.2877 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -34.5546 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) 147.2769 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -178.5939 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,17) -55.8092 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,18) 57.8591 calculate D2E/DX2 analytically ! ! D10 D(19,1,13,14) 59.0633 calculate D2E/DX2 analytically ! ! D11 D(19,1,13,17) -178.152 calculate D2E/DX2 analytically ! ! D12 D(19,1,13,18) -64.4837 calculate D2E/DX2 analytically ! ! D13 D(20,1,13,14) -56.5326 calculate D2E/DX2 analytically ! ! D14 D(20,1,13,17) 66.2522 calculate D2E/DX2 analytically ! ! D15 D(20,1,13,18) 179.9204 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -178.1068 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 2.2426 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.1089 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) -179.5417 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 178.1161 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -2.1681 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.0995 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 179.6163 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.0309 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) -179.7213 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) 179.6186 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) -0.0718 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.0589 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.7773 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 179.6305 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) -0.0879 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.0682 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -179.657 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 179.7866 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) 0.0614 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) 0.012 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -179.7026 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) 179.7381 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) 0.0234 calculate D2E/DX2 analytically ! ! D40 D(1,13,14,15) -153.3778 calculate D2E/DX2 analytically ! ! D41 D(1,13,14,16) 36.2039 calculate D2E/DX2 analytically ! ! D42 D(17,13,14,15) 85.3226 calculate D2E/DX2 analytically ! ! D43 D(17,13,14,16) -85.0958 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,15) -30.3568 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,16) 159.2249 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367086 0.529464 0.109864 2 6 0 -0.212075 0.320745 1.600666 3 6 0 0.850644 -0.435418 2.114362 4 6 0 0.974506 -0.662519 3.485567 5 6 0 0.033233 -0.134036 4.370975 6 6 0 -1.029399 0.622579 3.874018 7 6 0 -1.148180 0.846214 2.501554 8 1 0 -1.976614 1.441137 2.122145 9 1 0 -1.764618 1.043241 4.555397 10 1 0 0.129738 -0.306618 5.439620 11 1 0 1.809106 -1.248078 3.862879 12 1 0 1.592073 -0.845655 1.431422 13 6 0 -1.160938 -0.606908 -0.578713 14 6 0 -1.290738 -0.427688 -2.053010 15 1 0 -2.125498 -0.854728 -2.599636 16 1 0 -0.476747 -0.000415 -2.632360 17 1 0 -0.655972 -1.563568 -0.346483 18 1 0 -2.153928 -0.690104 -0.115539 19 1 0 -0.875269 1.481879 -0.084171 20 1 0 0.622374 0.600496 -0.361225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513302 0.000000 3 C 2.536114 1.401798 0.000000 4 C 3.823096 2.434673 1.395392 0.000000 5 C 4.330999 2.818087 2.418945 1.396151 0.000000 6 C 3.823111 2.434594 2.783938 2.412054 1.395930 7 C 2.535866 1.401431 2.405784 2.783945 2.418959 8 H 2.733313 2.154255 3.393362 3.872131 3.402630 9 H 4.688265 3.415088 3.871005 3.399552 2.156910 10 H 5.417764 3.904867 3.404943 2.158385 1.086784 11 H 4.688346 3.415257 2.153225 1.087107 2.157076 12 H 2.734185 2.155013 1.088310 2.152775 3.402552 13 C 1.547798 2.551582 3.365787 4.591468 5.113615 14 C 2.539153 3.882398 4.685356 5.988515 6.565570 15 H 3.514169 4.762925 5.590618 6.832031 7.332730 16 H 2.795101 4.253435 4.947986 6.322464 7.023150 17 H 2.161595 2.745737 3.098124 4.260863 4.977246 18 H 2.175076 2.781721 3.750304 4.770307 5.022121 19 H 1.096811 2.150985 3.389447 4.556659 4.825441 20 H 1.098181 2.150252 2.693279 4.064112 4.824970 6 7 8 9 10 6 C 0.000000 7 C 1.395628 0.000000 8 H 2.153210 1.088204 0.000000 9 H 1.087098 2.153390 2.474668 0.000000 10 H 2.158268 3.405045 4.300815 2.488484 0.000000 11 H 3.399499 3.871021 4.959204 4.301305 2.488521 12 H 3.872222 3.393610 4.294420 4.959287 4.300540 13 C 4.621228 3.405843 3.486323 5.426464 6.162496 14 C 6.025032 4.731511 4.625457 6.786696 7.627052 15 H 6.729937 5.465390 5.252463 7.411276 8.367565 16 H 6.559459 5.246396 5.189700 7.376428 8.100522 17 H 4.767737 3.763062 4.106881 5.661535 5.972961 18 H 4.347903 3.197026 3.095296 4.997369 6.018471 19 H 4.053321 2.676662 2.466263 4.744359 5.892456 20 H 4.546000 3.375017 3.691685 5.483331 5.891973 11 12 13 14 15 11 H 0.000000 12 H 2.474071 0.000000 13 C 5.381449 3.417120 0.000000 14 C 6.729027 4.541647 1.490812 0.000000 15 H 7.576274 5.483597 2.252980 1.085351 0.000000 16 H 6.997851 4.637755 2.247981 1.086642 1.857229 17 H 4.888238 2.954666 1.106399 2.146016 2.781844 18 H 5.643118 4.055836 1.098855 2.137230 2.489708 19 H 5.498885 3.715133 2.165459 2.774057 3.653816 20 H 4.761156 2.499050 2.164562 2.753053 3.831313 16 17 18 19 20 16 H 0.000000 17 H 2.775032 0.000000 18 H 3.102095 1.749328 0.000000 19 H 2.974775 3.064580 2.520608 0.000000 20 H 2.593688 2.513476 3.071460 1.759695 0.000000 Stoichiometry C9H11(2) Framework group C1[X(C9H11)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419276 0.040621 -0.698676 2 6 0 0.058815 0.017765 -0.374937 3 6 0 0.737174 -1.195829 -0.195893 4 6 0 2.091035 -1.219713 0.141166 5 6 0 2.793293 -0.024226 0.305121 6 6 0 2.131341 1.191970 0.128182 7 6 0 0.777099 1.209590 -0.208711 8 1 0 0.269147 2.161580 -0.349733 9 1 0 2.670306 2.128418 0.248027 10 1 0 3.848648 -0.040492 0.564083 11 1 0 2.598683 -2.172231 0.270798 12 1 0 0.198494 -2.132204 -0.327971 13 6 0 -2.313675 0.005551 0.564060 14 6 0 -3.772060 -0.005852 0.255025 15 1 0 -4.498619 0.388094 0.958519 16 1 0 -4.150599 -0.546170 -0.608431 17 1 0 -2.034404 -0.887889 1.153884 18 1 0 -2.066973 0.860264 1.209106 19 1 0 -1.662081 0.940073 -1.277490 20 1 0 -1.675076 -0.818704 -1.332812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4047143 0.8758535 0.7824062 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 399.7707934522 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 157 RedAO= T EigKep= 4.68D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147303/Gau-2844102.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -349.521485835 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 32 NVA= 124 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.28D-14 1.59D-09 XBig12= 2.32D+02 5.93D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.28D-14 1.59D-09 XBig12= 4.20D+01 1.07D+00. 60 vectors produced by pass 2 Test12= 1.28D-14 1.59D-09 XBig12= 3.10D-01 5.39D-02. 60 vectors produced by pass 3 Test12= 1.28D-14 1.59D-09 XBig12= 1.12D-03 3.95D-03. 60 vectors produced by pass 4 Test12= 1.28D-14 1.59D-09 XBig12= 3.04D-06 2.69D-04. 60 vectors produced by pass 5 Test12= 1.28D-14 1.59D-09 XBig12= 8.88D-09 8.61D-06. 22 vectors produced by pass 6 Test12= 1.28D-14 1.59D-09 XBig12= 2.41D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 1.28D-14 1.59D-09 XBig12= 6.92D-14 2.26D-08. 1 vectors produced by pass 8 Test12= 1.28D-14 1.59D-09 XBig12= 3.85D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 386 with 63 vectors. Isotropic polarizability for W= 0.000000 87.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.19094 -10.18791 -10.18716 -10.18632 -10.18574 Alpha occ. eigenvalues -- -10.18559 -10.18422 -10.18347 -10.18337 -0.85038 Alpha occ. eigenvalues -- -0.79335 -0.74112 -0.73817 -0.66907 -0.59968 Alpha occ. eigenvalues -- -0.59355 -0.57085 -0.50664 -0.46709 -0.45567 Alpha occ. eigenvalues -- -0.43598 -0.42245 -0.41452 -0.40957 -0.38102 Alpha occ. eigenvalues -- -0.36634 -0.35292 -0.34078 -0.33130 -0.32859 Alpha occ. eigenvalues -- -0.24493 -0.23748 -0.19871 Alpha virt. eigenvalues -- 0.00422 0.00448 0.09340 0.11396 0.12841 Alpha virt. eigenvalues -- 0.13373 0.13886 0.15879 0.16439 0.17164 Alpha virt. eigenvalues -- 0.18334 0.19184 0.19603 0.20940 0.24993 Alpha virt. eigenvalues -- 0.26499 0.27076 0.31039 0.33117 0.34155 Alpha virt. eigenvalues -- 0.34737 0.46545 0.50582 0.52253 0.53440 Alpha virt. eigenvalues -- 0.54392 0.54669 0.56129 0.56286 0.58736 Alpha virt. eigenvalues -- 0.60031 0.60284 0.60824 0.61196 0.62059 Alpha virt. eigenvalues -- 0.62554 0.64277 0.66022 0.68026 0.70662 Alpha virt. eigenvalues -- 0.73214 0.73934 0.78770 0.83176 0.83309 Alpha virt. eigenvalues -- 0.84323 0.84530 0.86242 0.87179 0.87876 Alpha virt. eigenvalues -- 0.90162 0.91803 0.92933 0.94179 0.95504 Alpha virt. eigenvalues -- 0.96910 0.97598 0.99932 1.01103 1.10506 Alpha virt. eigenvalues -- 1.12141 1.15238 1.17886 1.19493 1.21910 Alpha virt. eigenvalues -- 1.26525 1.36132 1.42116 1.44191 1.45684 Alpha virt. eigenvalues -- 1.48941 1.49246 1.49651 1.51953 1.57367 Alpha virt. eigenvalues -- 1.64565 1.69580 1.72941 1.80737 1.81701 Alpha virt. eigenvalues -- 1.84060 1.88626 1.90921 1.92843 1.94974 Alpha virt. eigenvalues -- 1.95057 1.98118 2.00557 2.04228 2.06428 Alpha virt. eigenvalues -- 2.08366 2.14346 2.15196 2.15370 2.19035 Alpha virt. eigenvalues -- 2.24813 2.26711 2.30562 2.31621 2.36620 Alpha virt. eigenvalues -- 2.38498 2.41708 2.48941 2.55394 2.57931 Alpha virt. eigenvalues -- 2.64647 2.66574 2.70974 2.72947 2.74840 Alpha virt. eigenvalues -- 2.76257 2.77332 2.91923 3.05461 3.41349 Alpha virt. eigenvalues -- 4.08935 4.09975 4.12010 4.15769 4.24643 Alpha virt. eigenvalues -- 4.33458 4.40044 4.50683 4.70801 Beta occ. eigenvalues -- -10.19092 -10.18878 -10.18588 -10.18573 -10.18558 Beta occ. eigenvalues -- -10.18422 -10.18345 -10.18337 -10.17339 -0.85019 Beta occ. eigenvalues -- -0.78866 -0.73814 -0.73348 -0.65717 -0.59961 Beta occ. eigenvalues -- -0.58128 -0.56601 -0.50629 -0.46447 -0.45462 Beta occ. eigenvalues -- -0.43195 -0.41848 -0.41390 -0.40443 -0.37783 Beta occ. eigenvalues -- -0.36163 -0.34933 -0.33961 -0.33019 -0.32674 Beta occ. eigenvalues -- -0.24473 -0.23686 Beta virt. eigenvalues -- -0.03931 0.00455 0.00510 0.09359 0.11667 Beta virt. eigenvalues -- 0.12921 0.13744 0.14665 0.16057 0.16649 Beta virt. eigenvalues -- 0.17199 0.18547 0.19295 0.19679 0.21382 Beta virt. eigenvalues -- 0.25206 0.26753 0.27781 0.31041 0.33252 Beta virt. eigenvalues -- 0.34193 0.34746 0.46579 0.50873 0.52448 Beta virt. eigenvalues -- 0.53654 0.54590 0.55131 0.56170 0.58932 Beta virt. eigenvalues -- 0.59996 0.60042 0.60881 0.61481 0.61860 Beta virt. eigenvalues -- 0.62373 0.63217 0.64878 0.66413 0.68145 Beta virt. eigenvalues -- 0.71216 0.73647 0.74552 0.79046 0.83244 Beta virt. eigenvalues -- 0.83378 0.84350 0.84598 0.86513 0.87438 Beta virt. eigenvalues -- 0.88363 0.90529 0.91890 0.93687 0.94326 Beta virt. eigenvalues -- 0.95700 0.97684 0.98264 1.00420 1.01296 Beta virt. eigenvalues -- 1.10606 1.12268 1.15559 1.18088 1.19853 Beta virt. eigenvalues -- 1.22682 1.26530 1.36180 1.42146 1.44260 Beta virt. eigenvalues -- 1.45790 1.48946 1.49312 1.49675 1.51956 Beta virt. eigenvalues -- 1.59102 1.65629 1.71392 1.75440 1.80747 Beta virt. eigenvalues -- 1.81761 1.85310 1.89173 1.91205 1.93080 Beta virt. eigenvalues -- 1.95555 1.96844 1.98277 2.02498 2.05340 Beta virt. eigenvalues -- 2.06567 2.10221 2.14403 2.15385 2.16134 Beta virt. eigenvalues -- 2.19466 2.25783 2.27053 2.30948 2.31756 Beta virt. eigenvalues -- 2.37090 2.38571 2.42373 2.49702 2.55575 Beta virt. eigenvalues -- 2.57946 2.64987 2.66585 2.71376 2.72964 Beta virt. eigenvalues -- 2.74846 2.76476 2.77357 2.92028 3.05466 Beta virt. eigenvalues -- 3.41353 4.09388 4.11589 4.12022 4.16247 Beta virt. eigenvalues -- 4.25517 4.33460 4.40080 4.50874 4.70808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162823 0.349728 -0.057266 0.006448 0.000380 0.006671 2 C 0.349728 4.638713 0.545252 -0.018824 -0.034519 -0.019348 3 C -0.057266 0.545252 4.965515 0.523253 -0.035666 -0.046969 4 C 0.006448 -0.018824 0.523253 4.869201 0.550413 -0.026726 5 C 0.000380 -0.034519 -0.035666 0.550413 4.854667 0.550801 6 C 0.006671 -0.019348 -0.046969 -0.026726 0.550801 4.870560 7 C -0.056411 0.549669 -0.039314 -0.046834 -0.035554 0.522225 8 H -0.009488 -0.045622 0.006270 0.000371 0.004864 -0.046769 9 H -0.000178 0.003722 0.000859 0.004583 -0.043519 0.355960 10 H 0.000007 0.000735 0.004650 -0.043165 0.358364 -0.043185 11 H -0.000177 0.003689 -0.039707 0.355994 -0.043460 0.004590 12 H -0.009395 -0.046537 0.354438 -0.046518 0.004878 0.000375 13 C 0.363287 -0.040218 -0.004006 -0.000056 0.000023 -0.000088 14 C -0.041189 0.004387 0.000081 0.000002 -0.000000 0.000001 15 H 0.003187 -0.000114 -0.000001 -0.000000 0.000000 -0.000000 16 H -0.005324 0.000196 -0.000003 -0.000000 0.000000 -0.000000 17 H -0.045197 -0.001073 0.004352 -0.000144 -0.000005 -0.000010 18 H -0.037766 -0.001344 -0.000141 -0.000006 -0.000007 -0.000114 19 H 0.358830 -0.028915 0.004112 -0.000206 0.000011 0.000107 20 H 0.359762 -0.029922 -0.005288 0.000098 0.000012 -0.000212 7 8 9 10 11 12 1 C -0.056411 -0.009488 -0.000178 0.000007 -0.000177 -0.009395 2 C 0.549669 -0.045622 0.003722 0.000735 0.003689 -0.046537 3 C -0.039314 0.006270 0.000859 0.004650 -0.039707 0.354438 4 C -0.046834 0.000371 0.004583 -0.043165 0.355994 -0.046518 5 C -0.035554 0.004864 -0.043519 0.358364 -0.043460 0.004878 6 C 0.522225 -0.046769 0.355960 -0.043185 0.004590 0.000375 7 C 4.962197 0.354178 -0.039647 0.004643 0.000854 0.006217 8 H 0.354178 0.613581 -0.005677 -0.000184 0.000018 -0.000184 9 H -0.039647 -0.005677 0.602347 -0.005580 -0.000192 0.000018 10 H 0.004643 -0.000184 -0.005580 0.602646 -0.005567 -0.000184 11 H 0.000854 0.000018 -0.000192 -0.005567 0.602391 -0.005706 12 H 0.006217 -0.000184 0.000018 -0.000184 -0.005706 0.614847 13 C -0.003431 0.000298 -0.000000 0.000000 -0.000000 0.000346 14 C 0.000061 -0.000049 -0.000000 0.000000 -0.000000 -0.000062 15 H -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000001 16 H 0.000001 0.000001 0.000000 0.000000 -0.000000 0.000003 17 H -0.000045 0.000026 0.000000 -0.000000 0.000003 0.000916 18 H 0.003682 0.000557 0.000002 -0.000000 0.000000 0.000031 19 H -0.005306 0.005594 -0.000007 -0.000000 0.000003 0.000062 20 H 0.003882 0.000061 0.000003 -0.000000 -0.000006 0.005127 13 14 15 16 17 18 1 C 0.363287 -0.041189 0.003187 -0.005324 -0.045197 -0.037766 2 C -0.040218 0.004387 -0.000114 0.000196 -0.001073 -0.001344 3 C -0.004006 0.000081 -0.000001 -0.000003 0.004352 -0.000141 4 C -0.000056 0.000002 -0.000000 -0.000000 -0.000144 -0.000006 5 C 0.000023 -0.000000 0.000000 0.000000 -0.000005 -0.000007 6 C -0.000088 0.000001 -0.000000 -0.000000 -0.000010 -0.000114 7 C -0.003431 0.000061 -0.000001 0.000001 -0.000045 0.003682 8 H 0.000298 -0.000049 0.000001 0.000001 0.000026 0.000557 9 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000000 12 H 0.000346 -0.000062 0.000001 0.000003 0.000916 0.000031 13 C 4.983311 0.366177 -0.028677 -0.039475 0.367691 0.371390 14 C 0.366177 5.323133 0.368245 0.373355 -0.046852 -0.036402 15 H -0.028677 0.368245 0.556016 -0.038107 0.001292 -0.004829 16 H -0.039475 0.373355 -0.038107 0.559996 0.000251 0.004431 17 H 0.367691 -0.046852 0.001292 0.000251 0.607878 -0.040175 18 H 0.371390 -0.036402 -0.004829 0.004431 -0.040175 0.593837 19 H -0.039001 0.000703 0.000036 0.000001 0.006103 -0.005348 20 H -0.040612 -0.003476 -0.000033 0.004694 -0.005062 0.005791 19 20 1 C 0.358830 0.359762 2 C -0.028915 -0.029922 3 C 0.004112 -0.005288 4 C -0.000206 0.000098 5 C 0.000011 0.000012 6 C 0.000107 -0.000212 7 C -0.005306 0.003882 8 H 0.005594 0.000061 9 H -0.000007 0.000003 10 H -0.000000 -0.000000 11 H 0.000003 -0.000006 12 H 0.000062 0.005127 13 C -0.039001 -0.040612 14 C 0.000703 -0.003476 15 H 0.000036 -0.000033 16 H 0.000001 0.004694 17 H 0.006103 -0.005062 18 H -0.005348 0.005791 19 H 0.592909 -0.036324 20 H -0.036324 0.600071 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.038865 -0.007454 0.000465 -0.000050 -0.000006 0.000022 2 C -0.007454 0.005788 -0.000740 -0.000098 -0.000063 0.000091 3 C 0.000465 -0.000740 0.001395 -0.000339 -0.000064 0.000075 4 C -0.000050 -0.000098 -0.000339 0.000949 0.000253 -0.000083 5 C -0.000006 -0.000063 -0.000064 0.000253 0.000247 -0.000291 6 C 0.000022 0.000091 0.000075 -0.000083 -0.000291 0.000541 7 C -0.000403 0.000060 -0.000160 0.000088 0.000084 0.000087 8 H 0.000219 -0.000014 -0.000002 0.000001 -0.000006 0.000049 9 H 0.000002 0.000014 -0.000001 0.000001 -0.000010 0.000030 10 H -0.000000 -0.000005 0.000001 -0.000012 0.000015 -0.000010 11 H 0.000002 0.000009 0.000007 -0.000025 -0.000017 0.000008 12 H -0.000004 0.000078 -0.000016 0.000046 -0.000000 -0.000000 13 C 0.007952 0.000094 0.000004 0.000007 -0.000000 0.000008 14 C -0.013198 0.000581 0.000001 0.000000 0.000000 -0.000000 15 H 0.000108 -0.000001 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000803 -0.000077 0.000001 0.000000 -0.000000 0.000000 17 H -0.012684 0.003129 -0.000014 0.000000 0.000001 -0.000004 18 H 0.006777 -0.001116 -0.000000 0.000001 -0.000001 0.000004 19 H -0.007141 0.002441 -0.000091 0.000004 0.000002 -0.000013 20 H 0.001493 -0.000751 0.000140 -0.000006 -0.000001 0.000003 7 8 9 10 11 12 1 C -0.000403 0.000219 0.000002 -0.000000 0.000002 -0.000004 2 C 0.000060 -0.000014 0.000014 -0.000005 0.000009 0.000078 3 C -0.000160 -0.000002 -0.000001 0.000001 0.000007 -0.000016 4 C 0.000088 0.000001 0.000001 -0.000012 -0.000025 0.000046 5 C 0.000084 -0.000006 -0.000010 0.000015 -0.000017 -0.000000 6 C 0.000087 0.000049 0.000030 -0.000010 0.000008 -0.000000 7 C 0.000234 -0.000139 -0.000052 0.000007 -0.000007 -0.000002 8 H -0.000139 0.000014 0.000005 -0.000000 0.000000 -0.000000 9 H -0.000052 0.000005 -0.000008 -0.000002 0.000000 -0.000000 10 H 0.000007 -0.000000 -0.000002 0.000003 -0.000005 0.000000 11 H -0.000007 0.000000 0.000000 -0.000005 0.000051 -0.000008 12 H -0.000002 -0.000000 -0.000000 0.000000 -0.000008 -0.000184 13 C -0.000045 -0.000007 -0.000000 0.000000 -0.000000 0.000006 14 C 0.000010 -0.000015 -0.000000 0.000000 0.000000 -0.000009 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 17 H 0.000135 -0.000010 -0.000000 0.000000 -0.000001 0.000095 18 H -0.000154 0.000039 0.000000 -0.000000 0.000000 -0.000005 19 H 0.000085 -0.000107 -0.000001 0.000000 -0.000000 0.000005 20 H -0.000029 0.000003 0.000000 -0.000000 0.000000 -0.000024 13 14 15 16 17 18 1 C 0.007952 -0.013198 0.000108 0.000803 -0.012684 0.006777 2 C 0.000094 0.000581 -0.000001 -0.000077 0.003129 -0.001116 3 C 0.000004 0.000001 0.000000 0.000001 -0.000014 -0.000000 4 C 0.000007 0.000000 -0.000000 0.000000 0.000000 0.000001 5 C -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000001 6 C 0.000008 -0.000000 -0.000000 0.000000 -0.000004 0.000004 7 C -0.000045 0.000010 -0.000000 0.000000 0.000135 -0.000154 8 H -0.000007 -0.000015 0.000000 -0.000000 -0.000010 0.000039 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 12 H 0.000006 -0.000009 -0.000000 -0.000001 0.000095 -0.000005 13 C -0.062110 -0.042405 -0.000456 -0.000181 0.013985 0.005296 14 C -0.042405 1.189385 -0.006413 -0.006844 -0.029179 -0.008915 15 H -0.000456 -0.006413 -0.047074 0.002347 -0.000551 0.000848 16 H -0.000181 -0.006844 0.002347 -0.046584 -0.000388 0.000040 17 H 0.013985 -0.029179 -0.000551 -0.000388 0.095426 -0.011056 18 H 0.005296 -0.008915 0.000848 0.000040 -0.011056 0.022476 19 H -0.001191 0.005823 -0.000050 -0.000091 0.000923 -0.001072 20 H 0.000703 -0.000545 0.000022 0.000033 -0.001044 0.000163 19 20 1 C -0.007141 0.001493 2 C 0.002441 -0.000751 3 C -0.000091 0.000140 4 C 0.000004 -0.000006 5 C 0.000002 -0.000001 6 C -0.000013 0.000003 7 C 0.000085 -0.000029 8 H -0.000107 0.000003 9 H -0.000001 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000005 -0.000024 13 C -0.001191 0.000703 14 C 0.005823 -0.000545 15 H -0.000050 0.000022 16 H -0.000091 0.000033 17 H 0.000923 -0.001044 18 H -0.001072 0.000163 19 H 0.002694 -0.000580 20 H -0.000580 -0.000658 Mulliken charges and spin densities: 1 2 1 C -0.348733 0.015767 2 C 0.170346 0.001968 3 C -0.180421 0.000661 4 C -0.127883 0.000734 5 C -0.131682 0.000143 6 C -0.127870 0.000515 7 C -0.181066 -0.000200 8 H 0.122154 0.000028 9 H 0.127305 -0.000022 10 H 0.126820 -0.000008 11 H 0.127274 0.000013 12 H 0.121327 -0.000023 13 C -0.256958 -0.078343 14 C -0.308116 1.088277 15 H 0.142987 -0.051220 16 H 0.139979 -0.050942 17 H 0.150052 0.058763 18 H 0.146411 0.013325 19 H 0.146638 0.001641 20 H 0.141436 -0.001077 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.060659 0.016331 2 C 0.170346 0.001968 3 C -0.059094 0.000638 4 C -0.000610 0.000748 5 C -0.004862 0.000134 6 C -0.000565 0.000493 7 C -0.058912 -0.000172 13 C 0.039506 -0.006256 14 C -0.025150 0.986115 APT charges: 1 1 C 0.132187 2 C 0.066464 3 C -0.059287 4 C 0.006516 5 C -0.043327 6 C 0.009668 7 C -0.060249 8 H 0.013153 9 H 0.007882 10 H 0.011680 11 H 0.007875 12 H 0.012688 13 C 0.094543 14 C -0.024105 15 H -0.010879 16 H 0.002603 17 H -0.039545 18 H -0.036009 19 H -0.043433 20 H -0.048426 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040328 2 C 0.066464 3 C -0.046599 4 C 0.014391 5 C -0.031647 6 C 0.017551 7 C -0.047096 13 C 0.018990 14 C -0.032382 Electronic spatial extent (au): = 1509.1697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0780 Y= -0.0776 Z= 0.1117 Tot= 0.1568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9319 YY= -50.9585 ZZ= -56.7392 XY= 0.2879 XZ= 1.1698 YZ= 0.5317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2779 YY= 2.2514 ZZ= -3.5293 XY= 0.2879 XZ= 1.1698 YZ= 0.5317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6408 YYY= -0.0287 ZZZ= 0.1632 XYY= 6.0136 XXY= -0.7182 XXZ= 6.2711 XZZ= -6.3227 YZZ= 0.2230 YYZ= -0.3187 XYZ= -2.6279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1576.4043 YYYY= -307.3949 ZZZZ= -135.7109 XXXY= 1.4201 XXXZ= 10.8555 YYYX= 0.2587 YYYZ= -0.0210 ZZZX= -1.2073 ZZZY= 1.0557 XXYY= -318.9857 XXZZ= -297.6001 YYZZ= -79.7456 XXYZ= 10.7708 YYXZ= 3.8908 ZZXY= -0.8846 N-N= 3.997707934522D+02 E-N=-1.607884362761D+03 KE= 3.460458984661D+02 Exact polarizability: 121.910 -0.358 90.657 10.475 1.726 51.187 Approx polarizability: 166.182 -0.516 153.325 21.003 2.167 75.439 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02005 22.53717 8.04182 7.51759 2 C(13) 0.00026 0.28722 0.10249 0.09581 3 C(13) 0.00078 0.87878 0.31357 0.29313 4 C(13) 0.00028 0.31849 0.11365 0.10624 5 C(13) -0.00001 -0.00592 -0.00211 -0.00198 6 C(13) 0.00001 0.01666 0.00595 0.00556 7 C(13) -0.00006 -0.06233 -0.02224 -0.02079 8 H(1) 0.00001 0.03491 0.01246 0.01164 9 H(1) -0.00001 -0.03667 -0.01308 -0.01223 10 H(1) -0.00000 -0.00814 -0.00290 -0.00271 11 H(1) 0.00001 0.02648 0.00945 0.00883 12 H(1) 0.00007 0.33310 0.11886 0.11111 13 C(13) -0.02593 -29.14707 -10.40040 -9.72242 14 C(13) 0.11877 133.51737 47.64232 44.53660 15 H(1) -0.01517 -67.81451 -24.19790 -22.62049 16 H(1) -0.01499 -66.98857 -23.90319 -22.34498 17 H(1) 0.03108 138.94385 49.57862 46.34668 18 H(1) 0.00736 32.88471 11.73408 10.96916 19 H(1) -0.00052 -2.31521 -0.82613 -0.77227 20 H(1) -0.00036 -1.61302 -0.57557 -0.53805 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013689 -0.014628 0.000939 2 Atom 0.005677 -0.003285 -0.002392 3 Atom 0.002616 -0.001275 -0.001341 4 Atom 0.001168 -0.001103 -0.000065 5 Atom 0.001027 -0.000662 -0.000365 6 Atom 0.001211 -0.000837 -0.000373 7 Atom 0.002640 -0.001164 -0.001476 8 Atom 0.001997 -0.000475 -0.001522 9 Atom 0.000829 -0.000319 -0.000509 10 Atom 0.000730 -0.000370 -0.000361 11 Atom 0.000848 -0.000308 -0.000540 12 Atom 0.001921 -0.000438 -0.001483 13 Atom 0.013751 -0.001778 -0.011973 14 Atom -0.533677 0.662052 -0.128375 15 Atom -0.005948 -0.002221 0.008169 16 Atom -0.053220 0.013032 0.040188 17 Atom 0.010400 -0.004771 -0.005629 18 Atom 0.008461 -0.005954 -0.002507 19 Atom 0.005445 -0.005308 -0.000137 20 Atom 0.002839 -0.003354 0.000515 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006082 -0.020575 0.005180 2 Atom -0.000751 0.000296 -0.000795 3 Atom -0.001388 0.000190 -0.000320 4 Atom -0.000420 0.000312 -0.000023 5 Atom 0.000032 -0.000126 -0.000031 6 Atom 0.000428 -0.000413 0.000014 7 Atom 0.001102 -0.000559 -0.000184 8 Atom 0.001901 -0.000500 -0.000346 9 Atom 0.000491 -0.000007 0.000003 10 Atom 0.000023 0.000051 -0.000004 11 Atom -0.000524 -0.000022 0.000004 12 Atom -0.001966 -0.000980 0.000370 13 Atom -0.002427 0.005676 -0.007209 14 Atom 0.068539 -0.040796 -0.694535 15 Atom -0.033020 -0.064756 0.006785 16 Atom 0.027041 0.038320 0.029133 17 Atom -0.006661 0.008504 -0.005885 18 Atom 0.007972 0.010832 0.003913 19 Atom 0.003657 -0.008193 -0.004659 20 Atom -0.004148 -0.007230 0.003838 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 -2.174 -0.776 -0.725 -0.0251 0.9482 -0.3167 1 C(13) Bbb -0.0141 -1.888 -0.674 -0.630 0.6110 0.2653 0.7459 Bcc 0.0303 4.062 1.449 1.355 0.7913 -0.1748 -0.5859 Baa -0.0038 -0.507 -0.181 -0.169 0.0539 0.8711 0.4882 2 C(13) Bbb -0.0020 -0.265 -0.095 -0.089 -0.0811 -0.4835 0.8716 Bcc 0.0058 0.772 0.276 0.258 0.9952 -0.0866 0.0446 Baa -0.0018 -0.248 -0.088 -0.083 0.2474 0.8572 0.4516 3 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.1930 -0.4132 0.8900 Bcc 0.0031 0.413 0.147 0.138 0.9495 -0.3073 0.0632 Baa -0.0012 -0.158 -0.056 -0.053 0.1801 0.9832 -0.0298 4 C(13) Bbb -0.0001 -0.018 -0.006 -0.006 -0.2112 0.0682 0.9751 Bcc 0.0013 0.176 0.063 0.059 0.9607 -0.1693 0.2200 Baa -0.0007 -0.089 -0.032 -0.030 -0.0116 0.9952 0.0970 5 C(13) Bbb -0.0004 -0.050 -0.018 -0.017 0.0916 -0.0955 0.9912 Bcc 0.0010 0.139 0.050 0.047 0.9957 0.0204 -0.0900 Baa -0.0009 -0.126 -0.045 -0.042 -0.2262 0.9556 -0.1887 6 C(13) Bbb -0.0004 -0.060 -0.021 -0.020 0.1787 0.2311 0.9564 Bcc 0.0014 0.186 0.066 0.062 0.9575 0.1826 -0.2231 Baa -0.0016 -0.210 -0.075 -0.070 0.0415 0.3219 0.9459 7 C(13) Bbb -0.0015 -0.195 -0.069 -0.065 -0.2860 0.9109 -0.2975 Bcc 0.0030 0.404 0.144 0.135 0.9573 0.2581 -0.1299 Baa -0.0016 -0.872 -0.311 -0.291 -0.1162 0.4545 0.8831 8 H(1) Bbb -0.0015 -0.786 -0.280 -0.262 -0.4779 0.7539 -0.4509 Bcc 0.0031 1.658 0.592 0.553 0.8707 0.4744 -0.1296 Baa -0.0005 -0.273 -0.098 -0.091 0.1552 -0.4110 0.8984 9 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 -0.3098 0.8432 0.4393 Bcc 0.0010 0.539 0.192 0.180 0.9381 0.3465 -0.0035 Baa -0.0004 -0.199 -0.071 -0.066 -0.0391 0.8927 0.4489 10 H(1) Bbb -0.0004 -0.192 -0.069 -0.064 -0.0324 -0.4501 0.8924 Bcc 0.0007 0.391 0.140 0.131 0.9987 0.0203 0.0465 Baa -0.0005 -0.289 -0.103 -0.096 0.0571 0.1105 0.9922 11 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 0.3555 0.9265 -0.1236 Bcc 0.0011 0.560 0.200 0.187 0.9329 -0.3598 -0.0136 Baa -0.0018 -0.964 -0.344 -0.321 0.4139 0.3700 0.8317 12 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.3162 0.7983 -0.5125 Bcc 0.0033 1.740 0.621 0.580 0.8536 -0.4751 -0.2135 Baa -0.0162 -2.179 -0.778 -0.727 -0.1352 0.4238 0.8956 13 C(13) Bbb 0.0004 0.050 0.018 0.017 0.3144 0.8756 -0.3668 Bcc 0.0159 2.130 0.760 0.710 0.9396 -0.2320 0.2516 Baa -0.5378 -72.163 -25.749 -24.071 0.9881 0.0308 0.1507 14 C(13) Bbb -0.5321 -71.409 -25.481 -23.820 -0.1456 0.5036 0.8516 Bcc 1.0699 143.572 51.230 47.890 0.0497 0.8634 -0.5021 Baa -0.0704 -37.577 -13.408 -12.534 0.7481 0.3035 0.5902 15 H(1) Bbb -0.0056 -2.971 -1.060 -0.991 -0.0030 0.8909 -0.4542 Bcc 0.0760 40.548 14.468 13.525 -0.6636 0.3380 0.6674 Baa -0.0703 -37.510 -13.384 -12.512 0.9395 -0.2103 -0.2704 16 H(1) Bbb -0.0055 -2.919 -1.042 -0.974 0.0270 0.8323 -0.5537 Bcc 0.0758 40.429 14.426 13.486 0.3415 0.5129 0.7876 Baa -0.0113 -6.047 -2.158 -2.017 -0.1356 0.5816 0.8021 17 H(1) Bbb -0.0060 -3.205 -1.144 -1.069 0.5241 0.7291 -0.4401 Bcc 0.0173 9.252 3.301 3.086 0.8408 -0.3607 0.4037 Baa -0.0100 -5.314 -1.896 -1.772 -0.5703 0.6677 0.4784 18 H(1) Bbb -0.0084 -4.471 -1.595 -1.491 -0.1588 -0.6611 0.7333 Bcc 0.0183 9.785 3.491 3.264 0.8059 0.3423 0.4830 Baa -0.0082 -4.381 -1.563 -1.461 0.1561 0.7787 0.6077 19 H(1) Bbb -0.0049 -2.598 -0.927 -0.867 0.6297 -0.5525 0.5461 Bcc 0.0131 6.979 2.490 2.328 0.7610 0.2974 -0.5765 Baa -0.0058 -3.104 -1.108 -1.035 0.3399 -0.5805 0.7399 20 H(1) Bbb -0.0054 -2.868 -1.023 -0.957 0.6210 0.7294 0.2870 Bcc 0.0112 5.972 2.131 1.992 0.7063 -0.3619 -0.6084 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8706 -0.0009 -0.0008 0.0003 2.3583 6.5414 Low frequencies --- 38.8511 88.3782 104.6247 Diagonal vibrational polarizability: 1.3293807 6.1261268 5.4291717 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 38.8462 88.3780 104.6244 Red. masses -- 2.5832 1.6499 3.6952 Frc consts -- 0.0023 0.0076 0.0238 IR Inten -- 0.0326 0.2285 0.1453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.01 -0.00 -0.06 0.00 -0.00 0.01 -0.15 2 6 0.00 0.10 0.01 -0.00 -0.04 0.00 0.00 0.01 -0.19 3 6 -0.08 0.06 0.09 0.03 -0.02 0.01 -0.02 0.00 -0.12 4 6 -0.09 -0.01 0.09 0.03 0.02 0.01 -0.07 0.00 0.08 5 6 0.00 -0.05 -0.01 0.00 0.04 -0.00 -0.10 -0.00 0.20 6 6 0.09 -0.02 -0.09 -0.03 0.02 -0.01 -0.06 0.00 0.07 7 6 0.08 0.06 -0.08 -0.03 -0.02 -0.01 -0.01 0.01 -0.13 8 1 0.15 0.08 -0.15 -0.06 -0.04 -0.02 0.00 0.01 -0.18 9 1 0.16 -0.05 -0.17 -0.06 0.04 -0.02 -0.08 -0.00 0.15 10 1 0.00 -0.11 -0.01 0.00 0.07 -0.00 -0.15 -0.00 0.38 11 1 -0.15 -0.04 0.15 0.06 0.04 0.02 -0.10 -0.00 0.16 12 1 -0.15 0.09 0.16 0.06 -0.04 0.02 -0.01 0.01 -0.18 13 6 -0.00 -0.15 -0.00 0.00 -0.12 -0.01 0.15 -0.03 -0.03 14 6 -0.00 -0.12 -0.01 -0.00 0.17 0.00 0.11 0.00 0.22 15 1 -0.02 -0.30 0.08 0.05 -0.19 0.26 0.24 0.09 0.31 16 1 0.02 0.07 -0.14 -0.07 0.71 -0.30 -0.06 -0.05 0.33 17 1 0.02 -0.28 -0.21 -0.14 -0.25 -0.13 0.24 -0.05 -0.11 18 1 -0.03 -0.29 0.20 0.14 -0.26 0.13 0.27 -0.06 -0.03 19 1 -0.00 0.30 0.22 -0.01 -0.03 0.05 -0.06 0.03 -0.09 20 1 0.01 0.31 -0.19 0.01 -0.03 -0.04 -0.06 0.02 -0.14 4 5 6 A A A Frequencies -- 117.7815 281.6572 316.0548 Red. masses -- 1.2087 3.0884 3.3962 Frc consts -- 0.0099 0.1444 0.1999 IR Inten -- 0.3226 0.7529 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 0.01 0.19 0.04 -0.01 0.04 2 6 0.00 -0.00 0.01 0.02 -0.01 -0.06 -0.03 0.00 0.00 3 6 0.01 -0.00 0.01 0.06 -0.01 -0.17 -0.10 -0.02 0.05 4 6 0.01 0.01 0.00 0.02 0.00 -0.03 -0.10 -0.02 -0.00 5 6 0.01 0.01 -0.01 -0.03 0.00 0.16 -0.11 -0.00 -0.09 6 6 -0.00 0.01 -0.01 0.02 -0.00 -0.03 -0.10 0.02 0.00 7 6 -0.00 -0.00 0.00 0.05 -0.01 -0.17 -0.10 0.02 0.05 8 1 -0.01 -0.00 0.00 0.07 -0.01 -0.24 -0.15 0.00 0.09 9 1 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.08 0.00 0.01 10 1 0.01 0.02 -0.02 -0.08 0.01 0.38 -0.09 -0.00 -0.18 11 1 0.02 0.01 -0.00 0.02 0.00 -0.01 -0.09 -0.00 0.01 12 1 0.01 -0.00 0.01 0.08 -0.01 -0.24 -0.15 0.01 0.09 13 6 -0.01 -0.11 0.01 -0.06 -0.00 0.20 0.20 -0.01 0.10 14 6 -0.01 0.07 -0.01 -0.00 -0.00 -0.10 0.28 -0.01 -0.13 15 1 0.06 0.72 -0.31 -0.19 0.06 -0.33 0.09 0.13 -0.40 16 1 -0.11 -0.32 0.28 0.22 0.08 -0.26 0.51 0.13 -0.32 17 1 -0.09 -0.23 -0.15 -0.13 -0.01 0.22 0.21 -0.01 0.10 18 1 0.06 -0.22 0.12 -0.15 0.01 0.22 0.18 0.01 0.09 19 1 -0.00 0.05 0.08 -0.10 0.01 0.23 -0.03 -0.02 0.06 20 1 0.01 0.05 -0.07 -0.13 0.02 0.21 -0.02 -0.03 0.09 7 8 9 A A A Frequencies -- 344.9263 417.2556 460.4563 Red. masses -- 2.3438 2.9936 1.3528 Frc consts -- 0.1643 0.3071 0.1690 IR Inten -- 0.0511 0.0036 38.6384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 -0.00 0.00 0.01 0.00 -0.03 0.02 -0.04 2 6 -0.00 -0.15 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.03 3 6 0.05 -0.13 0.03 0.05 -0.01 -0.21 0.01 0.00 0.01 4 6 0.07 0.01 0.01 -0.05 0.00 0.21 0.01 0.01 0.02 5 6 -0.00 0.06 -0.01 -0.00 0.00 -0.00 0.03 0.00 -0.02 6 6 -0.08 0.01 -0.01 0.05 -0.00 -0.21 0.01 -0.01 0.02 7 6 -0.06 -0.12 -0.02 -0.05 -0.00 0.21 0.01 -0.02 0.01 8 1 -0.15 -0.17 -0.04 -0.12 -0.00 0.44 0.01 -0.01 0.04 9 1 -0.16 0.06 -0.02 0.10 -0.00 -0.44 -0.01 0.00 0.04 10 1 0.00 0.13 -0.01 -0.00 0.01 -0.00 0.04 0.00 -0.03 11 1 0.16 0.05 0.03 -0.10 0.01 0.44 0.00 0.01 0.04 12 1 0.13 -0.18 0.06 0.12 -0.01 -0.44 0.02 -0.01 0.04 13 6 0.01 0.07 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 14 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.13 0.09 15 1 -0.02 -0.11 0.02 -0.00 -0.01 0.01 -0.02 0.56 -0.29 16 1 0.05 -0.10 0.04 0.00 -0.01 0.01 -0.04 0.61 -0.36 17 1 0.05 0.03 -0.09 0.00 0.00 -0.00 0.14 0.10 0.06 18 1 -0.03 0.03 0.07 -0.00 0.00 0.00 -0.07 0.09 -0.08 19 1 0.24 0.44 0.27 0.00 0.02 0.01 -0.01 0.03 -0.02 20 1 -0.22 0.46 -0.26 0.00 0.02 -0.01 -0.04 0.03 -0.04 10 11 12 A A A Frequencies -- 511.2901 600.3201 636.7662 Red. masses -- 3.1027 4.3832 6.3416 Frc consts -- 0.4779 0.9307 1.5150 IR Inten -- 10.6081 3.0484 0.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.01 0.24 -0.00 0.11 -0.00 -0.04 -0.00 2 6 -0.00 -0.00 0.28 0.24 -0.00 -0.07 -0.01 -0.14 0.00 3 6 -0.02 -0.04 -0.01 0.01 -0.13 -0.06 -0.24 -0.20 -0.06 4 6 -0.01 -0.04 -0.13 -0.06 -0.12 0.08 -0.25 0.25 -0.06 5 6 -0.14 0.00 0.15 -0.19 0.00 -0.17 0.01 0.14 0.00 6 6 -0.01 0.04 -0.13 -0.05 0.13 0.08 0.25 0.24 0.06 7 6 -0.02 0.04 -0.01 0.03 0.13 -0.06 0.23 -0.21 0.06 8 1 -0.02 -0.00 -0.27 -0.18 0.04 0.06 0.10 -0.28 0.02 9 1 0.10 0.00 -0.39 0.05 0.04 0.35 0.12 0.32 0.02 10 1 -0.16 0.01 0.23 -0.20 -0.00 -0.15 -0.00 -0.29 0.00 11 1 0.11 -0.01 -0.39 0.04 -0.03 0.35 -0.11 0.32 -0.04 12 1 -0.02 -0.01 -0.27 -0.19 -0.03 0.06 -0.10 -0.28 -0.02 13 6 0.03 0.00 -0.10 -0.05 -0.00 -0.01 0.00 -0.01 0.00 14 6 0.01 -0.05 0.05 -0.12 -0.02 0.03 0.00 0.00 -0.00 15 1 0.12 0.20 0.02 0.00 0.08 0.09 0.01 -0.00 0.01 16 1 -0.12 0.20 -0.05 -0.27 0.09 0.03 -0.00 -0.01 0.00 17 1 0.09 0.05 -0.06 -0.12 0.04 0.09 -0.01 0.00 0.03 18 1 0.01 0.03 -0.13 -0.17 0.03 -0.00 0.01 0.00 -0.02 19 1 0.24 0.01 -0.03 0.26 -0.00 0.10 -0.01 -0.08 -0.05 20 1 0.24 0.01 -0.05 0.26 0.03 0.06 -0.00 -0.08 0.04 13 14 15 A A A Frequencies -- 715.9675 744.8182 765.5820 Red. masses -- 1.8597 1.2293 1.8182 Frc consts -- 0.5617 0.4018 0.6279 IR Inten -- 23.5178 3.2618 22.6204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.06 0.04 0.02 0.02 0.04 2 6 0.04 -0.00 -0.11 -0.02 0.00 0.02 -0.06 0.00 0.15 3 6 -0.01 -0.01 0.08 -0.00 0.04 -0.02 0.00 0.04 -0.09 4 6 0.04 -0.02 -0.14 -0.02 0.03 -0.00 -0.02 0.05 -0.00 5 6 -0.04 0.00 0.07 0.03 -0.00 -0.01 0.07 0.00 -0.10 6 6 0.04 0.01 -0.14 -0.00 -0.02 0.00 -0.03 -0.05 -0.00 7 6 -0.01 0.02 0.08 -0.00 -0.01 -0.01 0.00 -0.05 -0.09 8 1 -0.13 0.02 0.50 0.01 0.01 0.02 -0.03 -0.04 0.12 9 1 -0.02 0.01 0.18 -0.03 -0.01 0.07 -0.21 -0.00 0.48 10 1 -0.15 0.00 0.55 0.01 -0.01 0.07 -0.07 0.01 0.48 11 1 -0.02 -0.00 0.19 -0.08 0.00 0.07 -0.19 0.02 0.47 12 1 -0.13 -0.00 0.50 -0.01 0.03 0.04 -0.02 0.02 0.11 13 6 -0.00 -0.00 0.01 0.01 -0.09 -0.02 0.01 0.03 -0.05 14 6 -0.01 0.00 -0.00 0.02 0.03 -0.04 0.03 -0.02 0.01 15 1 -0.01 -0.00 0.00 0.18 0.04 0.13 0.06 0.03 0.02 16 1 -0.01 -0.00 0.00 -0.19 0.02 0.06 -0.01 0.02 -0.00 17 1 -0.01 0.00 0.02 0.03 0.24 0.46 0.02 -0.07 -0.19 18 1 -0.01 0.01 0.00 -0.08 0.26 -0.43 0.02 -0.08 0.09 19 1 -0.02 -0.00 0.01 -0.01 0.18 0.41 0.10 -0.06 -0.13 20 1 -0.02 0.01 -0.01 0.01 0.20 -0.32 0.11 -0.08 0.14 16 17 18 A A A Frequencies -- 828.3830 860.2312 889.2398 Red. masses -- 3.1200 1.2503 1.6857 Frc consts -- 1.2615 0.5451 0.7853 IR Inten -- 1.0361 0.0053 0.5087 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.03 0.13 0.01 -0.00 -0.00 -0.12 0.07 0.10 2 6 0.03 -0.00 -0.13 0.00 -0.00 0.00 -0.02 0.01 -0.01 3 6 -0.05 0.10 0.01 0.02 0.00 -0.07 0.02 -0.05 -0.02 4 6 -0.08 0.14 -0.02 0.01 0.00 -0.07 0.04 -0.05 0.01 5 6 0.08 0.00 0.09 0.00 -0.00 0.00 -0.02 0.01 0.02 6 6 -0.10 -0.15 -0.02 -0.02 -0.00 0.07 0.02 0.04 0.02 7 6 -0.06 -0.12 0.01 -0.02 -0.00 0.07 0.01 0.01 -0.01 8 1 -0.05 -0.10 0.13 0.12 -0.01 -0.49 -0.02 0.01 0.08 9 1 -0.22 -0.05 -0.26 0.11 -0.01 -0.47 0.07 0.02 -0.06 10 1 0.17 0.01 -0.29 0.00 -0.00 -0.00 0.02 0.03 -0.15 11 1 -0.19 0.06 -0.28 -0.12 0.00 0.46 0.10 -0.02 0.02 12 1 -0.03 0.09 0.09 -0.13 0.01 0.49 -0.02 -0.05 0.14 13 6 0.01 0.02 -0.03 -0.00 0.01 0.00 0.01 -0.01 -0.09 14 6 -0.03 -0.03 -0.02 -0.00 -0.00 0.00 0.09 -0.03 -0.07 15 1 0.19 0.08 0.14 -0.03 -0.00 -0.01 0.51 0.13 0.27 16 1 -0.30 0.06 0.04 0.02 -0.00 -0.01 -0.40 0.08 0.08 17 1 -0.06 -0.03 -0.07 -0.02 -0.01 -0.01 0.12 0.02 -0.09 18 1 -0.19 -0.05 0.13 0.02 -0.01 0.01 -0.29 0.01 0.01 19 1 0.23 -0.08 -0.05 0.02 0.00 0.00 -0.24 -0.10 -0.12 20 1 0.24 -0.07 0.27 0.01 0.00 -0.01 -0.13 -0.11 0.35 19 20 21 A A A Frequencies -- 923.0753 964.3280 990.8944 Red. masses -- 1.3941 1.3495 1.5272 Frc consts -- 0.6999 0.7394 0.8835 IR Inten -- 0.9074 0.0139 0.6244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.00 0.00 -0.01 -0.03 -0.08 0.08 2 6 0.02 0.00 -0.07 -0.00 0.00 0.00 0.00 -0.02 -0.03 3 6 -0.03 -0.01 0.09 -0.02 -0.00 0.08 0.01 0.03 -0.01 4 6 0.00 0.00 -0.01 0.02 -0.00 -0.09 -0.02 0.01 0.06 5 6 0.03 0.00 -0.09 -0.00 0.00 0.00 0.02 -0.02 -0.07 6 6 -0.01 -0.01 -0.00 -0.02 0.00 0.09 0.00 0.02 0.07 7 6 -0.02 -0.01 0.09 0.02 -0.00 -0.09 -0.00 0.02 -0.02 8 1 0.13 -0.01 -0.51 -0.12 0.01 0.47 -0.06 0.03 0.20 9 1 -0.02 -0.00 -0.02 0.12 -0.01 -0.48 0.16 -0.01 -0.42 10 1 -0.14 0.02 0.56 0.00 0.00 -0.01 -0.12 -0.06 0.47 11 1 -0.00 0.00 0.02 -0.12 0.00 0.50 0.06 -0.01 -0.42 12 1 0.13 -0.01 -0.50 0.11 -0.00 -0.46 -0.03 0.03 0.15 13 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.07 -0.09 14 6 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.03 -0.03 0.02 15 1 0.11 0.02 0.08 -0.01 -0.00 -0.00 0.04 0.03 -0.01 16 1 -0.15 0.02 0.02 0.00 -0.00 0.00 0.08 0.01 -0.02 17 1 0.04 0.01 0.04 0.02 0.01 0.01 -0.24 -0.07 -0.18 18 1 -0.13 0.02 0.03 -0.01 0.01 -0.01 0.17 -0.08 0.04 19 1 -0.06 -0.03 -0.05 -0.00 -0.00 -0.01 0.12 0.06 0.23 20 1 -0.01 -0.04 0.11 0.01 -0.00 -0.00 -0.19 0.09 -0.08 22 23 24 A A A Frequencies -- 995.6470 1018.3269 1058.9260 Red. masses -- 1.6259 6.2714 2.2331 Frc consts -- 0.9496 3.8317 1.4753 IR Inten -- 1.1512 0.2170 2.1615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.09 0.01 -0.00 0.00 -0.03 -0.00 -0.01 2 6 0.00 -0.02 -0.03 0.03 0.00 0.01 0.03 -0.00 0.01 3 6 -0.00 0.03 0.05 -0.19 -0.35 -0.05 0.05 -0.06 0.01 4 6 0.00 0.01 -0.06 -0.03 0.07 -0.01 -0.02 0.19 -0.01 5 6 -0.01 -0.02 0.05 0.36 -0.01 0.09 -0.15 0.00 -0.04 6 6 0.03 0.02 -0.05 -0.03 -0.07 -0.00 -0.03 -0.19 -0.00 7 6 -0.02 0.03 0.04 -0.18 0.36 -0.05 0.06 0.06 0.01 8 1 0.05 0.03 -0.26 -0.13 0.40 -0.02 0.34 0.22 0.09 9 1 -0.02 -0.00 0.37 0.02 -0.08 -0.00 0.30 -0.40 0.08 10 1 0.09 -0.08 -0.35 0.38 -0.01 0.10 -0.16 -0.00 -0.04 11 1 -0.15 -0.01 0.35 0.02 0.08 -0.00 0.30 0.39 0.07 12 1 0.09 0.02 -0.30 -0.14 -0.40 -0.01 0.34 -0.23 0.09 13 6 -0.01 0.09 -0.10 0.00 0.00 -0.00 -0.01 0.00 -0.00 14 6 0.04 -0.04 0.02 -0.01 0.00 0.00 0.02 -0.00 0.00 15 1 0.08 0.04 0.01 -0.01 -0.00 -0.01 0.03 0.00 0.01 16 1 0.06 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.28 -0.08 -0.21 -0.00 0.00 0.00 -0.01 -0.00 -0.00 18 1 0.17 -0.09 0.06 0.01 -0.00 0.00 -0.02 0.00 0.00 19 1 0.14 0.07 0.27 -0.02 -0.01 0.01 -0.04 0.00 0.00 20 1 -0.24 0.10 -0.08 -0.02 0.01 0.00 -0.05 0.00 -0.00 25 26 27 A A A Frequencies -- 1076.0567 1091.1269 1125.7938 Red. masses -- 2.1168 2.0217 1.6426 Frc consts -- 1.4441 1.4181 1.2266 IR Inten -- 1.7059 1.9648 1.8926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.15 -0.01 -0.03 -0.01 0.01 -0.08 -0.06 2 6 0.01 0.04 -0.03 -0.02 -0.06 0.02 -0.02 0.02 0.02 3 6 -0.03 -0.04 0.00 0.06 0.05 0.01 -0.08 -0.01 -0.03 4 6 0.02 -0.02 0.01 -0.03 0.04 -0.01 0.04 -0.04 0.01 5 6 -0.01 0.04 -0.00 -0.01 -0.06 -0.00 -0.00 0.06 -0.00 6 6 -0.02 -0.03 -0.00 0.04 0.04 0.01 -0.04 -0.04 -0.01 7 6 0.03 -0.04 0.02 -0.05 0.05 -0.02 0.08 -0.01 0.01 8 1 0.14 0.01 -0.01 -0.22 -0.03 -0.03 0.39 0.16 0.13 9 1 -0.10 0.01 -0.02 0.21 -0.05 0.06 -0.17 0.04 -0.04 10 1 -0.00 0.20 -0.00 -0.01 -0.35 -0.00 0.00 0.42 -0.01 11 1 0.14 0.04 0.04 -0.17 -0.03 -0.04 0.19 0.04 0.05 12 1 -0.09 -0.00 -0.07 0.24 -0.06 0.09 -0.37 0.16 -0.07 13 6 0.16 -0.03 -0.12 0.17 0.02 0.07 0.07 0.07 0.08 14 6 -0.14 0.02 0.01 -0.15 -0.01 -0.09 -0.04 -0.04 -0.07 15 1 -0.38 -0.06 -0.18 -0.05 -0.01 0.03 0.15 0.03 0.10 16 1 0.08 -0.06 -0.05 -0.43 0.02 0.01 -0.35 0.05 0.01 17 1 0.21 0.03 -0.08 0.41 -0.01 -0.11 -0.07 -0.06 -0.05 18 1 0.50 0.03 -0.32 0.11 -0.00 0.12 0.07 -0.04 0.22 19 1 -0.33 -0.05 0.13 0.21 0.03 -0.00 0.14 0.06 0.10 20 1 0.18 -0.04 0.17 -0.38 0.02 0.08 -0.26 0.05 -0.11 28 29 30 A A A Frequencies -- 1184.8274 1192.2752 1213.5401 Red. masses -- 1.2465 1.0972 1.1473 Frc consts -- 1.0310 0.9189 0.9955 IR Inten -- 1.6299 0.0154 0.0902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 -0.00 -0.01 0.01 0.01 0.00 0.00 2 6 0.01 -0.04 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 3 6 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.05 0.03 -0.01 4 6 0.02 0.01 0.01 -0.03 -0.02 -0.01 0.05 0.02 0.01 5 6 0.00 -0.01 0.00 0.00 0.06 -0.00 0.01 -0.00 0.00 6 6 -0.02 0.00 -0.01 0.03 -0.02 0.01 0.05 -0.02 0.01 7 6 0.03 0.02 0.01 0.00 -0.00 0.00 -0.05 -0.03 -0.01 8 1 0.18 0.11 0.02 -0.11 -0.07 -0.03 -0.41 -0.23 -0.10 9 1 -0.09 0.05 -0.03 0.40 -0.25 0.10 0.42 -0.25 0.11 10 1 0.00 -0.02 0.00 0.01 0.69 -0.00 0.01 -0.00 0.00 11 1 0.08 0.04 0.02 -0.41 -0.23 -0.10 0.43 0.24 0.11 12 1 -0.19 0.12 -0.06 0.10 -0.07 0.03 -0.41 0.25 -0.11 13 6 -0.05 -0.06 -0.05 -0.01 -0.01 -0.01 -0.00 0.00 0.00 14 6 0.02 0.06 0.04 0.00 0.01 0.01 -0.00 -0.00 -0.00 15 1 -0.15 -0.05 -0.07 -0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 0.21 -0.04 0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 17 1 0.58 0.07 -0.14 0.10 0.01 -0.03 -0.00 0.00 0.00 18 1 -0.32 0.03 -0.06 -0.05 0.00 -0.01 0.00 -0.00 0.00 19 1 0.45 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.00 -0.01 20 1 -0.31 0.02 0.09 -0.06 0.00 0.02 0.03 0.01 -0.01 31 32 33 A A A Frequencies -- 1233.4203 1300.5034 1322.7427 Red. masses -- 2.5584 1.3145 1.3502 Frc consts -- 2.2932 1.3098 1.3918 IR Inten -- 0.8523 0.6874 2.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 -0.05 -0.07 0.02 -0.10 0.05 0.04 2 6 0.30 -0.01 0.10 0.03 0.07 -0.01 0.05 -0.05 -0.01 3 6 0.04 0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 4 6 -0.07 0.07 -0.02 -0.03 -0.01 -0.01 0.00 0.02 0.00 5 6 0.02 -0.00 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 6 6 -0.07 -0.07 -0.02 0.01 -0.02 0.00 -0.03 0.00 -0.01 7 6 0.04 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.02 0.01 8 1 -0.34 -0.24 -0.08 -0.12 -0.09 -0.04 0.03 0.02 -0.01 9 1 -0.25 0.03 -0.06 -0.09 0.04 -0.02 0.01 -0.02 0.00 10 1 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 11 1 -0.26 -0.03 -0.06 0.04 0.03 0.01 -0.10 -0.03 -0.03 12 1 -0.34 0.25 -0.08 0.07 -0.06 0.01 -0.10 0.08 -0.04 13 6 0.01 -0.00 -0.02 -0.06 0.07 0.04 -0.06 -0.02 0.06 14 6 0.01 0.00 0.00 0.01 0.00 -0.03 0.01 -0.03 -0.04 15 1 -0.01 -0.00 -0.01 0.09 0.00 0.05 0.18 0.04 0.09 16 1 0.00 0.00 0.00 -0.06 0.01 0.00 -0.08 0.01 -0.01 17 1 -0.03 -0.00 -0.00 0.58 -0.01 -0.37 -0.03 -0.01 0.06 18 1 -0.05 0.00 -0.00 -0.00 -0.03 0.15 0.61 0.03 -0.26 19 1 -0.41 -0.01 0.05 -0.12 0.02 0.19 0.50 -0.04 -0.36 20 1 -0.43 0.01 0.05 0.48 0.05 -0.36 0.26 0.01 -0.06 34 35 36 A A A Frequencies -- 1361.2059 1370.9244 1390.5740 Red. masses -- 4.3516 1.2570 1.4689 Frc consts -- 4.7506 1.3919 1.6735 IR Inten -- 0.0870 0.5035 0.0931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.13 0.01 -0.03 2 6 0.01 0.22 -0.00 -0.00 -0.10 0.00 -0.03 0.00 0.01 3 6 0.20 -0.11 0.05 0.05 -0.02 0.01 -0.00 0.00 -0.00 4 6 -0.18 -0.10 -0.04 0.03 0.03 0.01 0.00 -0.01 0.00 5 6 0.00 0.23 -0.00 0.00 0.05 -0.00 -0.00 -0.00 0.00 6 6 0.18 -0.11 0.04 -0.03 0.03 -0.01 0.01 0.00 0.00 7 6 -0.20 -0.11 -0.05 -0.05 -0.02 -0.01 -0.00 -0.00 -0.00 8 1 0.23 0.14 0.05 0.42 0.25 0.10 0.00 0.00 0.02 9 1 -0.12 0.07 -0.04 0.31 -0.17 0.08 0.01 -0.00 0.00 10 1 -0.01 -0.30 0.00 -0.00 -0.29 0.00 -0.00 0.01 0.00 11 1 0.11 0.07 0.03 -0.31 -0.16 -0.08 0.03 0.01 0.01 12 1 -0.23 0.15 -0.06 -0.40 0.26 -0.10 0.02 -0.01 0.02 13 6 0.00 -0.03 -0.00 -0.00 0.02 0.00 -0.14 -0.01 0.03 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 0.02 0.08 16 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 17 1 -0.10 -0.00 0.10 0.08 -0.00 -0.07 0.31 -0.00 -0.16 18 1 0.08 0.01 -0.08 -0.05 -0.01 0.05 0.55 0.03 -0.28 19 1 0.45 0.01 -0.16 -0.28 -0.01 0.10 -0.33 0.04 0.21 20 1 -0.37 0.02 0.10 0.21 -0.02 -0.05 -0.43 -0.06 0.29 37 38 39 A A A Frequencies -- 1486.1474 1498.6857 1501.5784 Red. masses -- 1.1606 1.1016 2.1545 Frc consts -- 1.5103 1.4578 2.8622 IR Inten -- 1.0717 1.2200 4.7079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 0.03 -0.00 2 6 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.16 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.09 0.05 0.02 4 6 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.13 0.01 -0.03 5 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.13 0.00 6 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.13 0.01 0.03 7 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.09 0.05 -0.02 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.14 0.20 0.03 9 1 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.27 0.27 -0.07 10 1 -0.00 0.01 -0.00 -0.00 -0.06 -0.00 0.01 0.61 -0.00 11 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.27 0.26 0.07 12 1 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.13 0.20 -0.03 13 6 0.02 -0.00 -0.02 -0.04 0.00 -0.06 -0.01 0.01 -0.01 14 6 -0.11 -0.00 -0.02 0.03 0.00 -0.00 0.01 0.00 0.00 15 1 0.45 0.24 0.40 -0.14 -0.07 -0.14 -0.04 -0.02 -0.04 16 1 0.60 -0.16 -0.23 -0.21 0.03 0.08 -0.06 0.01 0.02 17 1 0.08 0.14 0.18 0.19 0.38 0.46 0.04 0.07 0.07 18 1 0.02 -0.15 0.19 0.25 -0.43 0.43 0.04 -0.08 0.09 19 1 -0.03 -0.03 -0.04 -0.06 -0.11 -0.13 -0.19 -0.02 0.01 20 1 -0.03 0.04 -0.05 -0.09 0.12 -0.12 0.17 -0.01 -0.02 40 41 42 A A A Frequencies -- 1525.0787 1546.8839 1643.7709 Red. masses -- 1.1032 2.2250 5.4502 Frc consts -- 1.5118 3.1369 8.6766 IR Inten -- 2.3158 10.7335 0.8750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 -0.03 0.00 -0.00 0.00 0.03 -0.00 2 6 0.01 0.00 -0.01 0.14 -0.00 0.03 -0.00 -0.30 0.00 3 6 -0.00 -0.00 0.00 -0.07 0.10 -0.02 -0.10 0.19 -0.02 4 6 -0.00 -0.00 -0.00 -0.11 -0.11 -0.03 -0.07 -0.20 -0.02 5 6 0.00 0.00 0.00 0.10 -0.00 0.03 0.00 0.36 -0.00 6 6 -0.01 0.00 -0.00 -0.11 0.11 -0.03 0.07 -0.21 0.02 7 6 0.00 -0.00 0.00 -0.07 -0.10 -0.02 0.10 0.18 0.02 8 1 -0.01 -0.01 -0.00 0.41 0.16 0.10 -0.29 -0.03 -0.07 9 1 0.01 -0.01 0.00 0.42 -0.20 0.11 -0.24 -0.04 -0.06 10 1 0.00 -0.01 0.00 0.12 -0.00 0.03 -0.01 -0.49 0.00 11 1 0.01 0.00 0.00 0.43 0.19 0.11 0.23 -0.06 0.06 12 1 -0.00 -0.00 -0.00 0.40 -0.17 0.10 0.29 -0.04 0.07 13 6 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 17 1 0.04 0.12 0.15 0.01 0.01 0.01 0.00 0.00 -0.00 18 1 0.05 -0.13 0.14 0.02 -0.01 0.01 -0.00 0.00 0.01 19 1 0.26 0.41 0.48 -0.04 -0.03 -0.04 -0.17 -0.02 -0.00 20 1 0.24 -0.44 0.45 -0.04 0.03 -0.04 0.16 -0.02 -0.00 43 44 45 A A A Frequencies -- 1665.5466 2945.0097 3037.9959 Red. masses -- 5.5920 1.0723 1.0670 Frc consts -- 9.1397 5.4796 5.8023 IR Inten -- 5.3511 25.1804 13.0957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.02 -0.05 2 6 -0.21 -0.00 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.28 -0.09 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.27 -0.07 -0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.13 0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.26 0.07 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.29 0.08 0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 -0.31 -0.26 -0.07 0.00 -0.00 0.00 -0.01 0.01 -0.00 9 1 0.23 -0.24 0.06 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.15 -0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.24 0.23 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.30 0.27 -0.07 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 13 6 0.01 -0.00 -0.00 0.02 -0.06 0.05 0.01 0.03 0.02 14 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 16 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.01 0.00 0.00 -0.24 0.81 -0.51 0.02 -0.03 0.03 18 1 -0.02 -0.00 0.00 -0.02 -0.10 -0.05 -0.10 -0.35 -0.26 19 1 0.01 -0.01 -0.01 0.01 -0.04 0.03 0.09 -0.36 0.21 20 1 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.18 0.62 0.44 46 47 48 A A A Frequencies -- 3048.3597 3084.6950 3161.4183 Red. masses -- 1.0786 1.1035 1.0512 Frc consts -- 5.9053 6.1864 6.1902 IR Inten -- 34.5487 27.8003 22.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.09 0.01 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 13 6 -0.01 -0.06 -0.04 -0.00 -0.02 -0.01 0.00 -0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.02 15 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.43 -0.25 -0.43 16 1 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.25 0.37 0.60 17 1 -0.02 0.04 -0.05 -0.02 0.06 -0.04 0.00 -0.00 0.00 18 1 0.19 0.67 0.49 0.05 0.17 0.13 -0.00 0.00 0.00 19 1 0.09 -0.36 0.22 -0.17 0.65 -0.42 0.00 -0.01 0.01 20 1 0.06 0.22 0.15 0.13 0.43 0.33 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 3169.9386 3171.6527 3184.8859 Red. masses -- 1.0861 1.0873 1.0895 Frc consts -- 6.4302 6.4443 6.5110 IR Inten -- 11.2236 6.7314 7.3251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.03 -0.06 -0.01 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 4 6 -0.02 0.03 -0.00 -0.00 0.01 -0.00 0.02 -0.03 0.00 5 6 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 0.00 -0.01 6 6 -0.01 -0.02 -0.00 0.02 0.03 0.00 0.02 0.02 0.00 7 6 -0.01 0.02 -0.00 0.03 -0.06 0.01 -0.02 0.03 -0.00 8 1 0.13 -0.25 0.04 -0.37 0.70 -0.10 0.18 -0.35 0.05 9 1 0.12 0.21 0.03 -0.20 -0.35 -0.04 -0.17 -0.29 -0.04 10 1 -0.23 0.00 -0.06 0.11 -0.00 0.03 0.65 -0.01 0.16 11 1 0.20 -0.39 0.05 0.05 -0.09 0.01 -0.18 0.33 -0.05 12 1 0.38 0.67 0.09 0.20 0.35 0.05 0.18 0.32 0.04 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.01 20 1 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3193.7804 3206.5154 3259.5165 Red. masses -- 1.0937 1.0978 1.1180 Frc consts -- 6.5730 6.6502 6.9984 IR Inten -- 44.3254 22.6957 18.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 4 6 0.03 -0.05 0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.06 0.00 -0.01 -0.00 0.00 -0.00 6 6 -0.03 -0.05 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 8 1 -0.13 0.25 -0.04 -0.08 0.14 -0.02 -0.00 0.00 -0.00 9 1 0.32 0.56 0.07 0.24 0.42 0.05 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.00 0.67 -0.01 0.17 0.00 -0.00 0.00 11 1 -0.30 0.57 -0.08 0.22 -0.42 0.06 0.00 -0.00 0.00 12 1 0.13 0.22 0.03 -0.08 -0.13 -0.02 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.08 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.51 0.27 0.49 16 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.23 0.32 0.51 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 119.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.729454 2060.551568 2306.655076 X 0.999998 0.000856 0.002009 Y -0.000869 0.999977 0.006776 Z -0.002003 -0.006778 0.999975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21139 0.04203 0.03755 Rotational constants (GHZ): 4.40471 0.87585 0.78241 Zero-point vibrational energy 447811.4 (Joules/Mol) 107.02950 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.89 127.16 150.53 169.46 405.24 (Kelvin) 454.73 496.27 600.34 662.49 735.63 863.73 916.16 1030.12 1071.63 1101.50 1191.86 1237.68 1279.42 1328.10 1387.45 1425.68 1432.51 1465.15 1523.56 1548.21 1569.89 1619.77 1704.70 1715.42 1746.01 1774.62 1871.13 1903.13 1958.47 1972.45 2000.73 2138.23 2156.27 2160.44 2194.25 2225.62 2365.02 2396.35 4237.21 4371.00 4385.91 4438.19 4548.58 4560.83 4563.30 4582.34 4595.14 4613.46 4689.72 Zero-point correction= 0.170562 (Hartree/Particle) Thermal correction to Energy= 0.179641 Thermal correction to Enthalpy= 0.180585 Thermal correction to Gibbs Free Energy= 0.135085 Sum of electronic and zero-point Energies= -349.350923 Sum of electronic and thermal Energies= -349.341845 Sum of electronic and thermal Enthalpies= -349.340901 Sum of electronic and thermal Free Energies= -349.386401 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.726 33.693 95.764 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.239 Rotational 0.889 2.981 29.056 Vibrational 110.949 27.731 25.092 Vibration 1 0.594 1.981 5.317 Vibration 2 0.601 1.957 3.696 Vibration 3 0.605 1.946 3.366 Vibration 4 0.608 1.935 3.136 Vibration 5 0.681 1.708 1.524 Vibration 6 0.703 1.643 1.330 Vibration 7 0.723 1.586 1.189 Vibration 8 0.780 1.433 0.901 Vibration 9 0.818 1.338 0.765 Vibration 10 0.866 1.225 0.630 Vibration 11 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.733643D-62 -62.134515 -143.070008 Total V=0 0.208286D+17 16.318660 37.575102 Vib (Bot) 0.143758D-75 -75.842368 -174.633505 Vib (Bot) 1 0.532669D+01 0.726458 1.672731 Vib (Bot) 2 0.232708D+01 0.366811 0.844613 Vib (Bot) 3 0.195977D+01 0.292205 0.672827 Vib (Bot) 4 0.173594D+01 0.239534 0.551548 Vib (Bot) 5 0.682010D+00 -0.166209 -0.382711 Vib (Bot) 6 0.596173D+00 -0.224627 -0.517224 Vib (Bot) 7 0.536647D+00 -0.270311 -0.622414 Vib (Bot) 8 0.421700D+00 -0.374996 -0.863461 Vib (Bot) 9 0.369250D+00 -0.432679 -0.996281 Vib (Bot) 10 0.318212D+00 -0.497283 -1.145036 Vib (Bot) 11 0.248651D+00 -0.604410 -1.391704 Vib (V=0) 0.408138D+03 2.610807 6.011605 Vib (V=0) 1 0.585011D+01 0.767164 1.766460 Vib (V=0) 2 0.288019D+01 0.459420 1.057855 Vib (V=0) 3 0.252255D+01 0.401839 0.925270 Vib (V=0) 4 0.230651D+01 0.362955 0.835736 Vib (V=0) 5 0.134566D+01 0.128935 0.296883 Vib (V=0) 6 0.127809D+01 0.106561 0.245366 Vib (V=0) 7 0.123348D+01 0.091131 0.209838 Vib (V=0) 8 0.115409D+01 0.062239 0.143310 Vib (V=0) 9 0.112157D+01 0.049825 0.114727 Vib (V=0) 10 0.109267D+01 0.038489 0.088625 Vib (V=0) 11 0.105842D+01 0.024656 0.056773 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.510793D+08 7.708245 17.748891 Rotational 0.499548D+06 5.698577 13.121459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008469 0.000011553 -0.000005840 2 6 -0.000012211 -0.000007741 0.000015563 3 6 0.000003786 0.000003245 0.000003008 4 6 -0.000005120 0.000002956 -0.000005294 5 6 -0.000000307 0.000005046 -0.000007373 6 6 0.000004384 -0.000006054 -0.000008579 7 6 0.000012471 -0.000010136 -0.000001054 8 1 -0.000003220 0.000003308 -0.000003029 9 1 0.000000449 0.000001744 -0.000000635 10 1 0.000001009 0.000000500 -0.000000443 11 1 -0.000001429 0.000000257 0.000002159 12 1 -0.000003336 0.000000400 0.000000279 13 6 -0.000004428 -0.000001459 0.000000063 14 6 0.000001848 0.000004934 0.000000495 15 1 -0.000000409 -0.000004394 0.000003902 16 1 -0.000000882 -0.000001909 0.000001747 17 1 0.000000270 0.000000435 0.000001301 18 1 0.000000797 -0.000000067 0.000000170 19 1 0.000000726 -0.000001749 0.000001645 20 1 -0.000002867 -0.000000868 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015563 RMS 0.000004871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018701 RMS 0.000003931 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00043 0.00083 0.00296 0.00639 0.01630 Eigenvalues --- 0.01721 0.01740 0.02100 0.02368 0.02457 Eigenvalues --- 0.02646 0.02748 0.02855 0.03778 0.04355 Eigenvalues --- 0.04451 0.04546 0.07878 0.07957 0.10190 Eigenvalues --- 0.10466 0.11035 0.11465 0.11619 0.12046 Eigenvalues --- 0.12480 0.13024 0.13637 0.16489 0.17965 Eigenvalues --- 0.19269 0.19546 0.19822 0.20911 0.26825 Eigenvalues --- 0.29159 0.29856 0.30921 0.32320 0.33023 Eigenvalues --- 0.33752 0.34122 0.35458 0.35765 0.35913 Eigenvalues --- 0.35916 0.36164 0.36314 0.36698 0.41802 Eigenvalues --- 0.41932 0.47102 0.47365 0.51266 Angle between quadratic step and forces= 84.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057329 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85973 -0.00000 0.00000 0.00000 0.00000 2.85973 R2 2.92491 -0.00000 0.00000 -0.00004 -0.00004 2.92487 R3 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 R4 2.07526 -0.00000 0.00000 -0.00002 -0.00002 2.07524 R5 2.64901 -0.00001 0.00000 -0.00002 -0.00002 2.64900 R6 2.64832 -0.00002 0.00000 -0.00003 -0.00003 2.64829 R7 2.63691 -0.00001 0.00000 -0.00001 -0.00001 2.63690 R8 2.05661 -0.00000 0.00000 -0.00001 -0.00001 2.05660 R9 2.63834 -0.00001 0.00000 -0.00002 -0.00002 2.63833 R10 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R11 2.63793 -0.00001 0.00000 -0.00001 -0.00001 2.63791 R12 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05372 R13 2.63736 -0.00001 0.00000 -0.00003 -0.00003 2.63733 R14 2.05432 -0.00000 0.00000 0.00000 0.00000 2.05432 R15 2.05641 0.00001 0.00000 0.00002 0.00002 2.05642 R16 2.81723 -0.00001 0.00000 -0.00002 -0.00002 2.81721 R17 2.09079 -0.00000 0.00000 0.00001 0.00001 2.09080 R18 2.07653 -0.00000 0.00000 0.00002 0.00002 2.07655 R19 2.05102 -0.00000 0.00000 0.00001 0.00001 2.05102 R20 2.05346 -0.00000 0.00000 -0.00001 -0.00001 2.05345 A1 1.97092 -0.00002 0.00000 -0.00011 -0.00011 1.97082 A2 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A3 1.91689 0.00001 0.00000 0.00002 0.00002 1.91691 A4 1.89778 0.00001 0.00000 0.00002 0.00002 1.89780 A5 1.89522 0.00001 0.00000 0.00004 0.00004 1.89527 A6 1.86022 -0.00000 0.00000 0.00003 0.00003 1.86025 A7 2.10954 0.00000 0.00000 0.00002 0.00002 2.10957 A8 2.10964 -0.00001 0.00000 -0.00005 -0.00005 2.10959 A9 2.06358 0.00001 0.00000 0.00003 0.00003 2.06361 A10 2.11202 -0.00000 0.00000 -0.00002 -0.00002 2.11200 A11 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08271 A12 2.08843 0.00000 0.00000 0.00003 0.00003 2.08846 A13 2.09640 -0.00000 0.00000 -0.00000 -0.00000 2.09640 A14 2.09079 0.00000 0.00000 0.00002 0.00002 2.09081 A15 2.09598 -0.00000 0.00000 -0.00002 -0.00002 2.09596 A16 2.08589 0.00000 0.00000 0.00001 0.00001 2.08590 A17 2.09858 -0.00000 0.00000 -0.00001 -0.00001 2.09856 A18 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A19 2.09640 0.00000 0.00000 -0.00000 -0.00000 2.09640 A20 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A21 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A22 2.11208 -0.00000 0.00000 -0.00001 -0.00001 2.11207 A23 2.08216 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A24 2.08894 0.00000 0.00000 0.00001 0.00001 2.08895 A25 1.97832 0.00000 0.00000 0.00006 0.00006 1.97839 A26 1.88321 -0.00000 0.00000 0.00001 0.00001 1.88322 A27 1.90874 -0.00000 0.00000 -0.00001 -0.00001 1.90873 A28 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A29 1.92544 -0.00000 0.00000 -0.00002 -0.00002 1.92542 A30 1.83226 0.00000 0.00000 -0.00006 -0.00006 1.83220 A31 2.11499 -0.00001 0.00000 -0.00013 -0.00013 2.11486 A32 2.10517 0.00000 0.00000 0.00004 0.00004 2.10521 A33 2.05141 0.00000 0.00000 0.00001 0.00001 2.05143 D1 1.51506 0.00000 0.00000 0.00098 0.00098 1.51604 D2 -1.59456 0.00000 0.00000 0.00095 0.00095 -1.59361 D3 -2.64494 -0.00000 0.00000 0.00093 0.00093 -2.64401 D4 0.52862 -0.00000 0.00000 0.00091 0.00091 0.52953 D5 -0.60309 0.00000 0.00000 0.00098 0.00098 -0.60211 D6 2.57047 0.00000 0.00000 0.00095 0.00095 2.57142 D7 -3.11705 -0.00000 0.00000 -0.00011 -0.00011 -3.11716 D8 -0.97405 0.00000 0.00000 -0.00006 -0.00006 -0.97411 D9 1.00983 -0.00000 0.00000 -0.00012 -0.00012 1.00971 D10 1.03085 0.00000 0.00000 -0.00005 -0.00005 1.03079 D11 -3.10934 0.00000 0.00000 -0.00000 -0.00000 -3.10934 D12 -1.12545 0.00000 0.00000 -0.00007 -0.00007 -1.12552 D13 -0.98668 -0.00000 0.00000 -0.00012 -0.00012 -0.98680 D14 1.15632 -0.00000 0.00000 -0.00007 -0.00007 1.15624 D15 3.14020 -0.00000 0.00000 -0.00014 -0.00014 3.14006 D16 -3.10855 -0.00000 0.00000 -0.00002 -0.00002 -3.10857 D17 0.03914 -0.00000 0.00000 -0.00007 -0.00007 0.03907 D18 0.00190 -0.00000 0.00000 0.00000 0.00000 0.00190 D19 -3.13359 -0.00000 0.00000 -0.00004 -0.00004 -3.13364 D20 3.10871 0.00000 0.00000 0.00003 0.00003 3.10874 D21 -0.03784 0.00000 0.00000 -0.00000 -0.00000 -0.03784 D22 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00173 D23 3.13490 -0.00000 0.00000 -0.00003 -0.00003 3.13487 D24 -0.00054 -0.00000 0.00000 -0.00003 -0.00003 -0.00057 D25 -3.13673 -0.00000 0.00000 -0.00002 -0.00002 -3.13675 D26 3.13494 0.00000 0.00000 0.00002 0.00002 3.13495 D27 -0.00125 0.00000 0.00000 0.00003 0.00003 -0.00123 D28 -0.00103 0.00000 0.00000 0.00005 0.00005 -0.00098 D29 -3.13771 0.00000 0.00000 0.00003 0.00003 -3.13768 D30 3.13514 0.00000 0.00000 0.00004 0.00004 3.13518 D31 -0.00153 0.00000 0.00000 0.00002 0.00002 -0.00151 D32 0.00119 -0.00000 0.00000 -0.00004 -0.00004 0.00115 D33 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13559 D34 3.13787 -0.00000 0.00000 -0.00002 -0.00002 3.13785 D35 0.00107 0.00000 0.00000 0.00003 0.00003 0.00111 D36 0.00021 0.00000 0.00000 0.00002 0.00002 0.00023 D37 -3.13640 0.00000 0.00000 0.00005 0.00005 -3.13635 D38 3.13702 -0.00000 0.00000 -0.00004 -0.00004 3.13698 D39 0.00041 -0.00000 0.00000 -0.00001 -0.00001 0.00040 D40 -2.67695 -0.00000 0.00000 -0.00171 -0.00171 -2.67866 D41 0.63188 0.00000 0.00000 -0.00120 -0.00120 0.63068 D42 1.48916 -0.00000 0.00000 -0.00177 -0.00177 1.48739 D43 -1.48520 0.00000 0.00000 -0.00126 -0.00126 -1.48646 D44 -0.52983 -0.00000 0.00000 -0.00169 -0.00169 -0.53151 D45 2.77900 0.00000 0.00000 -0.00117 -0.00117 2.77783 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002001 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-8.799294D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5478 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4014 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3954 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0882 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4908 -DE/DX = 0.0 ! ! R17 R(13,17) 1.1064 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0989 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.9196 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.9686 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.8306 -DE/DX = 0.0 ! ! A4 A(13,1,19) 108.7362 -DE/DX = 0.0 ! ! A5 A(13,1,20) 108.5907 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.5846 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8692 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8705 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2359 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0088 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3304 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6599 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1147 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7948 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0898 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5132 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2388 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2474 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1147 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0951 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7897 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0125 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.2989 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6879 -DE/DX = 0.0 ! ! A25 A(1,13,14) 113.3533 -DE/DX = 0.0 ! ! A26 A(1,13,17) 107.9008 -DE/DX = 0.0 ! ! A27 A(1,13,18) 109.3624 -DE/DX = 0.0 ! ! A28 A(14,13,17) 110.564 -DE/DX = 0.0 ! ! A29 A(14,13,18) 110.3187 -DE/DX = 0.0 ! ! A30 A(17,13,18) 104.9776 -DE/DX = 0.0 ! ! A31 A(13,14,15) 121.1725 -DE/DX = 0.0 ! ! A32 A(13,14,16) 120.6195 -DE/DX = 0.0 ! ! A33 A(15,14,16) 117.5381 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 86.8627 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -91.3073 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -151.4905 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 30.3396 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -34.4985 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 147.3315 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -178.6 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -55.8125 -DE/DX = 0.0 ! ! D9 D(2,1,13,18) 57.852 -DE/DX = 0.0 ! ! D10 D(19,1,13,14) 59.0602 -DE/DX = 0.0 ! ! D11 D(19,1,13,17) -178.1522 -DE/DX = 0.0 ! ! D12 D(19,1,13,18) -64.4877 -DE/DX = 0.0 ! ! D13 D(20,1,13,14) -56.5396 -DE/DX = 0.0 ! ! D14 D(20,1,13,17) 66.2479 -DE/DX = 0.0 ! ! D15 D(20,1,13,18) 179.9124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.108 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 2.2387 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.1091 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -179.5442 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 178.1178 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -2.1683 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.0993 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.6146 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.0325 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.7225 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.6197 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.0703 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0562 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.7757 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.6328 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) -0.0867 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0659 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.6561 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.7853 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0633 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.013 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.6999 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) 179.7358 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.023 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -153.4757 -DE/DX = 0.0 ! ! D41 D(1,13,14,16) 36.1353 -DE/DX = 0.0 ! ! D42 D(17,13,14,15) 85.2212 -DE/DX = 0.0 ! ! D43 D(17,13,14,16) -85.1678 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) -30.4534 -DE/DX = 0.0 ! ! D45 D(18,13,14,16) 159.1577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.616819D-01 0.156780D+00 0.522961D+00 x -0.301377D-02 -0.766024D-02 -0.255518D-01 y -0.549792D-01 -0.139743D+00 -0.466133D+00 z -0.278005D-01 -0.706618D-01 -0.235702D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.879178D+02 0.130281D+02 0.144957D+02 aniso 0.640833D+02 0.949616D+01 0.105659D+02 xx 0.811883D+02 0.120309D+02 0.133861D+02 yx -0.180130D+02 -0.266925D+01 -0.296994D+01 yy 0.598630D+02 0.887079D+01 0.987008D+01 zx 0.429739D+01 0.636808D+00 0.708544D+00 zy -0.219190D+01 -0.324806D+00 -0.361396D+00 zz 0.122702D+03 0.181826D+02 0.202308D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.73273076 -0.28836976 -0.95149546 6 -0.56609276 2.40991461 -1.88398161 6 1.43431803 3.98184411 -1.14596257 6 1.55427510 6.49262752 -1.94274793 6 -0.33327793 7.47883157 -3.50011630 6 -2.33509554 5.93471345 -4.25316054 6 -2.44515335 3.42505999 -3.44993483 1 -4.00680965 2.23044248 -4.05237055 1 -3.80894767 6.68111299 -5.47417067 1 -0.24008972 9.43183473 -4.12851197 1 3.12722665 7.67605818 -1.35486789 1 2.91943902 3.22425664 0.05824252 6 -2.10238077 -0.52183124 1.62235036 6 -2.22130642 -3.16566782 2.58813914 1 -3.72148086 -3.76870413 3.85007784 1 -0.65636537 -4.46057769 2.28673199 1 -1.11687470 0.71575182 2.98930931 1 -4.01381891 0.27311324 1.45967731 1 -1.72759127 -1.45817298 -2.34353876 1 1.17346740 -1.08644881 -0.76126752 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.616819D-01 0.156780D+00 0.522961D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.616819D-01 0.156780D+00 0.522961D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.879178D+02 0.130281D+02 0.144957D+02 aniso 0.640833D+02 0.949616D+01 0.105659D+02 xx 0.819222D+02 0.121396D+02 0.135072D+02 yx 0.988153D+01 0.146429D+01 0.162924D+01 yy 0.112293D+03 0.166401D+02 0.185146D+02 zx 0.142978D+02 0.211871D+01 0.235739D+01 zy -0.241425D+02 -0.357755D+01 -0.398056D+01 zz 0.695381D+02 0.103045D+02 0.114653D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-31G(d)\C9H11(2)\BESSELMAN\08-Sep-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq\\C9H11 3-propylbenzyl radical\\0,2\C,-0.3670859603,0.5294637979,0 .1098640942\C,-0.2120751945,0.3207446963,1.6006664478\C,0.8506443932,- 0.4354179569,2.1143619122\C,0.9745060701,-0.662518973,3.4855668276\C,0 .033233153,-0.1340361484,4.370975232\C,-1.0293993706,0.622578504,3.874 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"IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 11 minutes 49.1 seconds. Elapsed time: 0 days 0 hours 11 minutes 51.5 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:58:14 2024.