Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147302/Gau-2844056.inp" -scrdir="/scratch/webmo-1704971/147302/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844057. 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 2-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 14 B16 13 A15 1 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(13,18) 1.09 estimate D2E/DX2 ! ! R18 R(14,15) 1.09 estimate D2E/DX2 ! ! R19 R(14,16) 1.09 estimate D2E/DX2 ! ! R20 R(14,17) 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(1,13,18) 109.4712 estimate D2E/DX2 ! ! A27 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A28 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A29 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A30 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A32 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A33 A(16,14,17) 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(2,1,13,18) -60.0 estimate D2E/DX2 ! ! D9 D(19,1,13,14) 60.0 estimate D2E/DX2 ! ! D10 D(19,1,13,18) -180.0 estimate D2E/DX2 ! ! D11 D(20,1,13,14) -60.0 estimate D2E/DX2 ! ! D12 D(20,1,13,18) 60.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(7,2,3,12) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,2,7,8) -180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,9) -180.0 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D35 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D37 D(1,13,14,15) 180.0 estimate D2E/DX2 ! ! D38 D(1,13,14,16) -60.0 estimate D2E/DX2 ! ! D39 D(1,13,14,17) 60.0 estimate D2E/DX2 ! ! D40 D(18,13,14,15) 60.0 estimate D2E/DX2 ! ! D41 D(18,13,14,16) 180.0 estimate D2E/DX2 ! ! D42 D(18,13,14,17) -60.0 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= 105 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 -0.938095 -0.889981 -2.416667 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 2.740870 4.162607 5.225643 6.529800 6.927423 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 6.165156 4.762164 4.397179 6.811539 8.000853 18 H 3.996506 2.664366 2.070345 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 7.387038 5.244658 2.163046 1.090000 1.779963 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 1.779963 0.000000 18 H 3.059760 2.488748 0.000000 19 H 2.514809 3.080996 3.059760 0.000000 20 H 3.080996 2.514809 2.488748 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 -1.398550 -0.747278 -0.009733 2 6 0 0.086319 -0.338915 -0.007865 3 6 0 1.100130 -1.339379 0.013590 4 6 0 2.473634 -0.961643 0.015319 5 6 0 2.833327 0.416556 -0.004408 6 6 0 1.819516 1.417019 -0.025863 7 6 0 0.446012 1.039284 -0.027591 8 1 0 -0.329737 1.804819 -0.044009 9 1 0 2.094746 2.471590 -0.040958 10 1 0 3.884306 0.705592 -0.003085 11 1 0 3.249383 -1.727178 0.031736 12 1 0 0.824900 -2.393950 0.028685 13 6 0 -2.278433 0.516363 -0.034590 14 6 0 -3.763302 0.108000 -0.036459 15 1 0 -4.386076 1.002395 -0.054052 16 1 0 -3.972424 -0.497752 -0.918180 17 1 0 -3.982385 -0.469679 0.861533 18 1 0 -2.069311 1.122115 0.847131 19 1 0 -1.607673 -1.353030 -0.891454 20 1 0 -1.617633 -1.324957 0.888259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5026701 0.8750277 0.7411772 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 395.2965655915 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= 5.64D-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) = -349.504229305 A.U. after 18 cycles NFock= 18 Conv=0.22D-08 -V/T= 2.0111 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, 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 -- -10.20209 -10.19565 -10.19051 -10.18973 -10.18964 Alpha occ. eigenvalues -- -10.18819 -10.18734 -10.18508 -10.17849 -0.83654 Alpha occ. eigenvalues -- -0.79002 -0.73539 -0.72884 -0.67223 -0.60511 Alpha occ. eigenvalues -- -0.58150 -0.55728 -0.50100 -0.45867 -0.45318 Alpha occ. eigenvalues -- -0.43548 -0.42338 -0.41138 -0.40286 -0.39552 Alpha occ. eigenvalues -- -0.35566 -0.35105 -0.33973 -0.32944 -0.31620 Alpha occ. eigenvalues -- -0.24001 -0.23199 -0.22181 Alpha virt. eigenvalues -- 0.00016 0.00485 0.09670 0.10374 0.12624 Alpha virt. eigenvalues -- 0.13716 0.15493 0.15810 0.16726 0.17031 Alpha virt. eigenvalues -- 0.17302 0.18700 0.19959 0.21104 0.22945 Alpha virt. eigenvalues -- 0.24108 0.25990 0.29939 0.31256 0.33114 Alpha virt. eigenvalues -- 0.35167 0.46423 0.50388 0.52135 0.53191 Alpha virt. eigenvalues -- 0.54052 0.55863 0.56732 0.57101 0.57901 Alpha virt. eigenvalues -- 0.58824 0.60643 0.60919 0.61589 0.62007 Alpha virt. eigenvalues -- 0.63570 0.65766 0.66706 0.67752 0.68878 Alpha virt. eigenvalues -- 0.71832 0.75760 0.78422 0.82969 0.83503 Alpha virt. eigenvalues -- 0.84580 0.85217 0.87357 0.88485 0.88640 Alpha virt. eigenvalues -- 0.91548 0.92333 0.93310 0.93646 0.96178 Alpha virt. eigenvalues -- 0.96673 0.97872 0.99254 1.03890 1.08232 Alpha virt. eigenvalues -- 1.11079 1.15056 1.16443 1.19204 1.20095 Alpha virt. eigenvalues -- 1.26948 1.36500 1.39227 1.41875 1.44762 Alpha virt. eigenvalues -- 1.45280 1.48187 1.49625 1.51800 1.55503 Alpha virt. eigenvalues -- 1.57154 1.74652 1.77699 1.78915 1.82227 Alpha virt. eigenvalues -- 1.84010 1.86961 1.90624 1.94709 1.94899 Alpha virt. eigenvalues -- 1.95824 1.98709 2.02192 2.02674 2.05055 Alpha virt. eigenvalues -- 2.11315 2.12450 2.13085 2.16173 2.21257 Alpha virt. eigenvalues -- 2.21688 2.23414 2.28613 2.28904 2.32611 Alpha virt. eigenvalues -- 2.34375 2.41399 2.44312 2.54387 2.57157 Alpha virt. eigenvalues -- 2.59858 2.61491 2.63802 2.70675 2.71370 Alpha virt. eigenvalues -- 2.74833 2.78756 2.88932 3.03949 3.33918 Alpha virt. eigenvalues -- 4.06193 4.10847 4.11577 4.13416 4.28311 Alpha virt. eigenvalues -- 4.32927 4.34087 4.47831 4.68420 Beta occ. eigenvalues -- -10.19548 -10.19045 -10.19003 -10.18957 -10.18822 Beta occ. eigenvalues -- -10.18768 -10.18741 -10.18495 -10.17874 -0.83532 Beta occ. eigenvalues -- -0.78021 -0.73153 -0.72801 -0.67060 -0.60029 Beta occ. eigenvalues -- -0.57777 -0.54593 -0.50018 -0.45389 -0.44636 Beta occ. eigenvalues -- -0.43158 -0.41966 -0.41080 -0.39786 -0.39354 Beta occ. eigenvalues -- -0.35297 -0.34619 -0.33900 -0.32706 -0.31262 Beta occ. eigenvalues -- -0.23851 -0.23120 Beta virt. eigenvalues -- -0.06183 0.00141 0.00540 0.09912 0.10509 Beta virt. eigenvalues -- 0.12837 0.13911 0.15729 0.15888 0.16906 Beta virt. eigenvalues -- 0.17183 0.17689 0.18822 0.20583 0.21668 Beta virt. eigenvalues -- 0.23640 0.25026 0.26369 0.29988 0.31436 Beta virt. eigenvalues -- 0.33215 0.35713 0.46646 0.50446 0.52578 Beta virt. eigenvalues -- 0.53368 0.54583 0.56680 0.57132 0.57569 Beta virt. eigenvalues -- 0.58259 0.59341 0.60933 0.61374 0.61768 Beta virt. eigenvalues -- 0.62164 0.65035 0.66392 0.66831 0.68031 Beta virt. eigenvalues -- 0.69684 0.72904 0.76160 0.79145 0.83071 Beta virt. eigenvalues -- 0.83733 0.84680 0.85347 0.87650 0.88648 Beta virt. eigenvalues -- 0.89313 0.91863 0.92425 0.93472 0.93925 Beta virt. eigenvalues -- 0.96699 0.96968 0.98086 1.00076 1.04243 Beta virt. eigenvalues -- 1.08530 1.11206 1.15272 1.16588 1.19366 Beta virt. eigenvalues -- 1.20997 1.26977 1.37405 1.40117 1.41950 Beta virt. eigenvalues -- 1.44820 1.45403 1.48213 1.49636 1.51825 Beta virt. eigenvalues -- 1.56519 1.58897 1.75332 1.77874 1.79141 Beta virt. eigenvalues -- 1.82667 1.85341 1.87157 1.90750 1.95071 Beta virt. eigenvalues -- 1.96082 1.97083 1.99234 2.02295 2.04600 Beta virt. eigenvalues -- 2.05923 2.11541 2.12610 2.13139 2.16833 Beta virt. eigenvalues -- 2.21676 2.22166 2.25769 2.28663 2.29178 Beta virt. eigenvalues -- 2.33110 2.35462 2.41878 2.45117 2.55605 Beta virt. eigenvalues -- 2.57461 2.60121 2.61526 2.64623 2.70723 Beta virt. eigenvalues -- 2.71668 2.75066 2.79177 2.89148 3.04027 Beta virt. eigenvalues -- 3.33942 4.06220 4.11475 4.11599 4.14556 Beta virt. eigenvalues -- 4.28370 4.33050 4.34822 4.48791 4.68511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171253 0.341065 -0.057437 0.005132 0.000333 0.007158 2 C 0.341065 4.703899 0.522789 -0.015483 -0.031397 -0.026357 3 C -0.057437 0.522789 4.979938 0.514757 -0.036352 -0.037949 4 C 0.005132 -0.015483 0.514757 4.886092 0.539155 -0.026500 5 C 0.000333 -0.031397 -0.036352 0.539155 4.870638 0.539588 6 C 0.007158 -0.026357 -0.037949 -0.026500 0.539588 4.919532 7 C -0.060339 0.558968 -0.037514 -0.039586 -0.033632 0.496584 8 H -0.013896 -0.042647 0.005299 0.000268 0.003955 -0.043115 9 H -0.000180 0.003483 0.000744 0.003994 -0.042016 0.353906 10 H 0.000007 0.000545 0.004208 -0.042050 0.358165 -0.041906 11 H -0.000157 0.003282 -0.038868 0.354983 -0.041727 0.004118 12 H -0.007485 -0.047883 0.357823 -0.044562 0.004362 0.000231 13 C 0.372802 -0.045092 0.003133 -0.000136 -0.000002 0.000445 14 C -0.056847 0.004235 -0.000143 0.000002 0.000000 -0.000019 15 H 0.004602 -0.000122 0.000002 -0.000000 -0.000000 0.000000 16 H -0.006416 0.000071 -0.000002 -0.000000 -0.000000 0.000000 17 H -0.003706 0.000043 0.000002 -0.000000 0.000000 0.000000 18 H -0.052486 -0.002169 0.000124 -0.000006 -0.000015 0.000137 19 H 0.358939 -0.027794 -0.002803 -0.000052 0.000022 -0.000137 20 H 0.351635 -0.029765 -0.002944 -0.000066 0.000029 -0.000160 7 8 9 10 11 12 1 C -0.060339 -0.013896 -0.000180 0.000007 -0.000157 -0.007485 2 C 0.558968 -0.042647 0.003483 0.000545 0.003282 -0.047883 3 C -0.037514 0.005299 0.000744 0.004208 -0.038868 0.357823 4 C -0.039586 0.000268 0.003994 -0.042050 0.354983 -0.044562 5 C -0.033632 0.003955 -0.042016 0.358165 -0.041727 0.004362 6 C 0.496584 -0.043115 0.353906 -0.041906 0.004118 0.000231 7 C 4.960705 0.351045 -0.037301 0.004156 0.000656 0.005088 8 H 0.351045 0.587510 -0.004432 -0.000146 0.000014 -0.000140 9 H -0.037301 -0.004432 0.597680 -0.004766 -0.000158 0.000014 10 H 0.004156 -0.000146 -0.004766 0.599616 -0.004771 -0.000154 11 H 0.000656 0.000014 -0.000158 -0.004771 0.598712 -0.004574 12 H 0.005088 -0.000140 0.000014 -0.000154 -0.004574 0.610458 13 C -0.004041 0.016695 0.000014 -0.000000 0.000002 0.000116 14 C 0.000689 -0.000206 -0.000000 -0.000000 -0.000000 -0.000005 15 H 0.000006 0.000021 0.000000 -0.000000 0.000000 0.000000 16 H -0.000007 -0.000008 0.000000 0.000000 -0.000000 0.000001 17 H 0.000002 0.000044 0.000000 0.000000 -0.000000 0.000001 18 H -0.000605 -0.001197 0.000011 0.000000 -0.000000 0.000006 19 H 0.000619 0.000073 0.000003 -0.000000 -0.000001 0.002022 20 H 0.001371 0.000503 0.000002 -0.000000 -0.000000 0.002160 13 14 15 16 17 18 1 C 0.372802 -0.056847 0.004602 -0.006416 -0.003706 -0.052486 2 C -0.045092 0.004235 -0.000122 0.000071 0.000043 -0.002169 3 C 0.003133 -0.000143 0.000002 -0.000002 0.000002 0.000124 4 C -0.000136 0.000002 -0.000000 -0.000000 -0.000000 -0.000006 5 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000015 6 C 0.000445 -0.000019 0.000000 0.000000 0.000000 0.000137 7 C -0.004041 0.000689 0.000006 -0.000007 0.000002 -0.000605 8 H 0.016695 -0.000206 0.000021 -0.000008 0.000044 -0.001197 9 H 0.000014 -0.000000 0.000000 0.000000 0.000000 0.000011 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 0.000116 -0.000005 0.000000 0.000001 0.000001 0.000006 13 C 5.230445 0.346095 -0.029482 -0.035077 -0.032221 0.355791 14 C 0.346095 5.129334 0.369840 0.374913 0.364174 -0.050366 15 H -0.029482 0.369840 0.565302 -0.028210 -0.029624 -0.002994 16 H -0.035077 0.374913 -0.028210 0.564116 -0.031191 0.005306 17 H -0.032221 0.364174 -0.029624 -0.031191 0.575659 -0.002752 18 H 0.355791 -0.050366 -0.002994 0.005306 -0.002752 0.613178 19 H -0.036771 -0.004635 -0.000027 0.005239 -0.000361 0.005895 20 H -0.035434 -0.002399 -0.000072 -0.000320 0.004935 -0.004404 19 20 1 C 0.358939 0.351635 2 C -0.027794 -0.029765 3 C -0.002803 -0.002944 4 C -0.000052 -0.000066 5 C 0.000022 0.000029 6 C -0.000137 -0.000160 7 C 0.000619 0.001371 8 H 0.000073 0.000503 9 H 0.000003 0.000002 10 H -0.000000 -0.000000 11 H -0.000001 -0.000000 12 H 0.002022 0.002160 13 C -0.036771 -0.035434 14 C -0.004635 -0.002399 15 H -0.000027 -0.000072 16 H 0.005239 -0.000320 17 H -0.000361 0.004935 18 H 0.005895 -0.004404 19 H 0.578074 -0.036545 20 H -0.036545 0.591214 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.042582 0.005979 0.000160 -0.000021 -0.000005 -0.000105 2 C 0.005979 0.017110 -0.000611 0.000251 0.000125 -0.000536 3 C 0.000160 -0.000611 -0.005911 0.000164 0.000027 -0.000108 4 C -0.000021 0.000251 0.000164 0.005392 -0.000022 -0.000141 5 C -0.000005 0.000125 0.000027 -0.000022 -0.002925 -0.000165 6 C -0.000105 -0.000536 -0.000108 -0.000141 -0.000165 0.008262 7 C -0.000276 -0.003172 0.001275 -0.000349 0.000143 -0.002978 8 H -0.001059 -0.000453 0.000048 -0.000023 -0.000050 0.000171 9 H 0.000001 -0.000021 0.000002 -0.000001 0.000017 0.000262 10 H 0.000000 -0.000016 0.000015 -0.000032 0.000035 -0.000075 11 H 0.000001 0.000004 -0.000006 0.000041 0.000018 -0.000002 12 H 0.000095 -0.000438 -0.000157 -0.000097 -0.000001 0.000001 13 C -0.024205 -0.008226 0.000135 -0.000007 -0.000001 0.000250 14 C 0.003194 0.000232 0.000005 -0.000000 0.000000 -0.000001 15 H 0.000034 0.000007 -0.000000 0.000000 0.000000 -0.000000 16 H 0.001135 0.000043 -0.000001 0.000000 0.000000 -0.000000 17 H -0.001702 -0.000118 0.000002 -0.000000 -0.000000 0.000000 18 H 0.005514 0.001961 -0.000067 0.000003 0.000002 -0.000147 19 H 0.004524 0.002598 -0.000074 0.000001 0.000000 -0.000007 20 H 0.002915 -0.006282 0.000375 -0.000049 -0.000001 0.000041 7 8 9 10 11 12 1 C -0.000276 -0.001059 0.000001 0.000000 0.000001 0.000095 2 C -0.003172 -0.000453 -0.000021 -0.000016 0.000004 -0.000438 3 C 0.001275 0.000048 0.000002 0.000015 -0.000006 -0.000157 4 C -0.000349 -0.000023 -0.000001 -0.000032 0.000041 -0.000097 5 C 0.000143 -0.000050 0.000017 0.000035 0.000018 -0.000001 6 C -0.002978 0.000171 0.000262 -0.000075 -0.000002 0.000001 7 C 0.016140 -0.002692 -0.000228 -0.000011 -0.000000 0.000136 8 H -0.002692 -0.002857 0.000074 0.000004 -0.000000 0.000005 9 H -0.000228 0.000074 -0.000253 0.000007 0.000000 0.000000 10 H -0.000011 0.000004 0.000007 0.000363 0.000001 0.000001 11 H -0.000000 -0.000000 0.000000 0.000001 -0.000339 -0.000001 12 H 0.000136 0.000005 0.000000 0.000001 -0.000001 0.000585 13 C -0.005165 0.008088 0.000000 0.000000 0.000000 -0.000011 14 C 0.000023 -0.000122 0.000000 -0.000000 0.000000 -0.000000 15 H 0.000003 -0.000018 -0.000000 -0.000000 0.000000 -0.000000 16 H -0.000003 -0.000012 -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000007 0.000039 0.000000 0.000000 -0.000000 0.000001 18 H 0.001485 -0.001800 -0.000001 -0.000000 0.000000 -0.000005 19 H -0.000344 -0.000093 -0.000000 -0.000000 0.000000 -0.000139 20 H 0.000870 0.000295 0.000000 0.000000 -0.000000 0.000412 13 14 15 16 17 18 1 C -0.024205 0.003194 0.000034 0.001135 -0.001702 0.005514 2 C -0.008226 0.000232 0.000007 0.000043 -0.000118 0.001961 3 C 0.000135 0.000005 -0.000000 -0.000001 0.000002 -0.000067 4 C -0.000007 -0.000000 0.000000 0.000000 -0.000000 0.000003 5 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000002 6 C 0.000250 -0.000001 -0.000000 -0.000000 0.000000 -0.000147 7 C -0.005165 0.000023 0.000003 -0.000003 0.000007 0.001485 8 H 0.008088 -0.000122 -0.000018 -0.000012 0.000039 -0.001800 9 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000001 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 -0.000011 -0.000000 -0.000000 -0.000000 0.000001 -0.000005 13 C 1.127798 -0.029932 -0.005017 -0.005733 -0.020548 -0.020105 14 C -0.029932 -0.041916 0.006708 0.006729 -0.000045 0.007638 15 H -0.005017 0.006708 0.005667 0.001383 -0.005110 0.001097 16 H -0.005733 0.006729 0.001383 0.009148 -0.006981 0.000275 17 H -0.020548 -0.000045 -0.005110 -0.006981 0.083648 -0.004146 18 H -0.020105 0.007638 0.001097 0.000275 -0.004146 -0.010875 19 H -0.004867 0.001266 0.000042 0.000581 -0.000818 0.000336 20 H -0.021958 -0.001946 -0.000119 -0.000735 0.006376 -0.003998 19 20 1 C 0.004524 0.002915 2 C 0.002598 -0.006282 3 C -0.000074 0.000375 4 C 0.000001 -0.000049 5 C 0.000000 -0.000001 6 C -0.000007 0.000041 7 C -0.000344 0.000870 8 H -0.000093 0.000295 9 H -0.000000 0.000000 10 H -0.000000 0.000000 11 H 0.000000 -0.000000 12 H -0.000139 0.000412 13 C -0.004867 -0.021958 14 C 0.001266 -0.001946 15 H 0.000042 -0.000119 16 H 0.000581 -0.000735 17 H -0.000818 0.006376 18 H 0.000336 -0.003998 19 H 0.010137 -0.007109 20 H -0.007109 0.075261 Mulliken charges and spin densities: 1 2 1 C -0.353976 -0.046403 2 C 0.130329 0.008438 3 C -0.174806 -0.004728 4 C -0.135941 0.005111 5 C -0.131104 -0.002802 6 C -0.145554 0.004721 7 C -0.166864 0.004864 8 H 0.140363 -0.000452 9 H 0.129003 -0.000141 10 H 0.127096 0.000292 11 H 0.128492 -0.000282 12 H 0.122521 0.000388 13 C -0.107281 0.990497 14 C -0.474663 -0.048166 15 H 0.150757 0.004677 16 H 0.151586 0.005827 17 H 0.154995 0.050607 18 H 0.136547 -0.022833 19 H 0.158239 0.006036 20 H 0.160261 0.044349 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.035476 0.003981 2 C 0.130329 0.008438 3 C -0.052286 -0.004340 4 C -0.007449 0.004829 5 C -0.004007 -0.002509 6 C -0.016551 0.004581 7 C -0.026501 0.004412 13 C 0.029266 0.967664 14 C -0.017325 0.012945 Electronic spatial extent (au): = 1555.8790 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6098 Y= -0.4345 Z= 0.4397 Tot= 0.8683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3520 YY= -50.7362 ZZ= -57.3941 XY= 0.7736 XZ= -0.9789 YZ= 0.3845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4754 YY= 2.0913 ZZ= -4.5667 XY= 0.7736 XZ= -0.9789 YZ= 0.3845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1161 YYY= -0.0630 ZZZ= 0.7440 XYY= 4.2021 XXY= -0.8576 XXZ= 2.4328 XZZ= -7.6655 YZZ= -1.6639 YYZ= 0.6407 XYZ= -1.1908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1641.6591 YYYY= -354.1772 ZZZZ= -76.6562 XXXY= -1.5895 XXXZ= -5.8757 YYYX= 1.3887 YYYZ= 0.3097 ZZZX= -1.4846 ZZZY= 1.0158 XXYY= -328.2688 XXZZ= -306.8592 YYZZ= -79.6165 XXYZ= 1.4865 YYXZ= -1.3983 ZZXY= 3.4724 N-N= 3.952965655915D+02 E-N=-1.598677166825D+03 KE= 3.456520635817D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00954 -10.72033 -3.82528 -3.57592 2 C(13) 0.00576 6.47581 2.31073 2.16010 3 C(13) -0.00157 -1.76195 -0.62871 -0.58772 4 C(13) 0.00045 0.50547 0.18037 0.16861 5 C(13) 0.00025 0.28567 0.10193 0.09529 6 C(13) 0.00095 1.06669 0.38062 0.35581 7 C(13) 0.00317 3.56297 1.27136 1.18848 8 H(1) 0.00035 1.54314 0.55063 0.51473 9 H(1) 0.00001 0.02285 0.00815 0.00762 10 H(1) 0.00011 0.47710 0.17024 0.15914 11 H(1) -0.00009 -0.38744 -0.13825 -0.12924 12 H(1) 0.00006 0.25072 0.08946 0.08363 13 C(13) 0.32560 366.03333 130.60979 122.09558 14 C(13) -0.00714 -8.02467 -2.86340 -2.67674 15 H(1) 0.00346 15.48103 5.52402 5.16392 16 H(1) 0.00386 17.25886 6.15839 5.75694 17 H(1) 0.02280 101.93025 36.37125 34.00027 18 H(1) -0.00171 -7.63300 -2.72365 -2.54610 19 H(1) 0.00388 17.32349 6.18145 5.77850 20 H(1) 0.01962 87.68393 31.28781 29.24821 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008046 0.020505 -0.012459 2 Atom 0.013138 -0.007733 -0.005405 3 Atom 0.004616 0.001274 -0.005891 4 Atom -0.000616 -0.003061 0.003677 5 Atom 0.003687 0.000387 -0.004074 6 Atom 0.002662 -0.004352 0.001690 7 Atom 0.015891 -0.001757 -0.014134 8 Atom 0.016847 -0.004123 -0.012723 9 Atom 0.001909 -0.000470 -0.001439 10 Atom 0.001201 -0.000494 -0.000708 11 Atom 0.001026 -0.000350 -0.000677 12 Atom 0.001438 0.000356 -0.001794 13 Atom -0.413907 -0.076568 0.490475 14 Atom 0.021647 -0.009261 -0.012386 15 Atom 0.018935 -0.009362 -0.009573 16 Atom 0.007768 -0.001624 -0.006144 17 Atom 0.005987 -0.004301 -0.001686 18 Atom -0.050524 0.004112 0.046412 19 Atom -0.008688 0.015063 -0.006375 20 Atom -0.004674 0.007270 -0.002596 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.024349 0.009347 -0.015777 2 Atom -0.005679 0.006007 -0.000384 3 Atom -0.002563 0.000238 -0.000828 4 Atom -0.001239 -0.000257 0.000067 5 Atom -0.000691 0.000170 -0.000197 6 Atom 0.001173 -0.002002 0.000268 7 Atom -0.006236 0.003588 -0.001513 8 Atom 0.012850 0.005950 0.002368 9 Atom 0.001738 0.000144 -0.000080 10 Atom -0.000040 0.000083 -0.000002 11 Atom -0.001027 0.000042 -0.000054 12 Atom -0.002726 -0.000091 -0.000121 13 Atom 0.153820 -0.240017 -0.618886 14 Atom 0.022128 -0.015725 -0.010163 15 Atom -0.005466 -0.002831 -0.000580 16 Atom 0.013016 0.007658 0.004480 17 Atom 0.007334 -0.005298 -0.006504 18 Atom 0.021888 0.012192 0.036806 19 Atom -0.007523 -0.003361 0.008056 20 Atom -0.006300 -0.000365 -0.008509 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0220 -2.954 -1.054 -0.985 0.8770 0.4748 -0.0739 1 C(13) Bbb -0.0188 -2.517 -0.898 -0.840 -0.0941 0.3204 0.9426 Bcc 0.0408 5.471 1.952 1.825 -0.4712 0.8197 -0.3257 Baa -0.0096 -1.291 -0.461 -0.431 0.3157 0.8737 -0.3701 2 C(13) Bbb -0.0066 -0.884 -0.315 -0.295 -0.1473 0.4304 0.8905 Bcc 0.0162 2.175 0.776 0.725 0.9374 -0.2266 0.2646 Baa -0.0060 -0.803 -0.287 -0.268 0.0056 0.1152 0.9933 3 C(13) Bbb -0.0001 -0.007 -0.002 -0.002 0.4829 0.8695 -0.1036 Bcc 0.0060 0.810 0.289 0.270 0.8757 -0.4802 0.0508 Baa -0.0036 -0.480 -0.171 -0.160 0.3862 0.9224 0.0052 4 C(13) Bbb -0.0001 -0.016 -0.006 -0.005 0.9201 -0.3856 0.0692 Bcc 0.0037 0.496 0.177 0.165 -0.0658 0.0220 0.9976 Baa -0.0041 -0.548 -0.196 -0.183 -0.0182 0.0412 0.9990 5 C(13) Bbb 0.0003 0.034 0.012 0.011 0.1990 0.9793 -0.0368 Bcc 0.0038 0.514 0.183 0.171 0.9798 -0.1981 0.0260 Baa -0.0046 -0.618 -0.220 -0.206 -0.1856 0.9775 -0.1007 6 C(13) Bbb 0.0003 0.040 0.014 0.013 0.5773 0.1914 0.7938 Bcc 0.0043 0.578 0.206 0.193 0.7952 0.0892 -0.5998 Baa -0.0146 -1.960 -0.699 -0.654 -0.1031 0.0668 0.9924 7 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.3081 0.9508 -0.0320 Bcc 0.0183 2.460 0.878 0.821 0.9458 -0.3025 0.1186 Baa -0.0139 -7.405 -2.642 -2.470 -0.2010 0.0271 0.9792 8 H(1) Bbb -0.0102 -5.431 -1.938 -1.811 -0.4073 0.9068 -0.1086 Bcc 0.0241 12.836 4.580 4.282 0.8909 0.4206 0.1712 Baa -0.0016 -0.829 -0.296 -0.277 -0.3108 0.5551 0.7715 9 H(1) Bbb -0.0013 -0.679 -0.242 -0.226 -0.3476 0.6891 -0.6358 Bcc 0.0028 1.508 0.538 0.503 0.8846 0.4658 0.0212 Baa -0.0007 -0.380 -0.135 -0.127 -0.0435 0.0001 0.9991 10 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 0.0234 0.9997 0.0009 Bcc 0.0012 0.643 0.230 0.215 0.9988 -0.0235 0.0435 Baa -0.0009 -0.481 -0.172 -0.160 0.4642 0.8768 0.1254 11 H(1) Bbb -0.0007 -0.360 -0.128 -0.120 -0.0833 -0.0977 0.9917 Bcc 0.0016 0.841 0.300 0.280 0.8818 -0.4708 0.0276 Baa -0.0020 -1.065 -0.380 -0.355 0.5074 0.6191 0.5994 12 H(1) Bbb -0.0017 -0.897 -0.320 -0.299 -0.3812 -0.4626 0.8004 Bcc 0.0037 1.961 0.700 0.654 0.7728 -0.6346 0.0013 Baa -0.4739 -63.593 -22.692 -21.212 0.5237 0.6518 0.5486 13 C(13) Bbb -0.4735 -63.538 -22.672 -21.194 0.8269 -0.5438 -0.1432 Bcc 0.9474 127.131 45.363 42.406 -0.2050 -0.5287 0.8237 Baa -0.0218 -2.923 -1.043 -0.975 -0.2505 0.8372 0.4862 14 C(13) Bbb -0.0181 -2.423 -0.865 -0.808 0.4975 -0.3195 0.8065 Bcc 0.0398 5.347 1.908 1.783 0.8305 0.4439 -0.3364 Baa -0.0112 -5.986 -2.136 -1.997 0.1965 0.7686 0.6088 15 H(1) Bbb -0.0090 -4.789 -1.709 -1.598 -0.0403 -0.6141 0.7882 Bcc 0.0202 10.775 3.845 3.594 0.9797 -0.1794 -0.0897 Baa -0.0110 -5.882 -2.099 -1.962 -0.6247 0.7071 0.3313 16 H(1) Bbb -0.0089 -4.741 -1.692 -1.582 -0.0491 -0.4591 0.8870 Bcc 0.0199 10.624 3.791 3.544 0.7793 0.5379 0.3215 Baa -0.0101 -5.408 -1.930 -1.804 -0.2122 0.8342 0.5090 17 H(1) Bbb -0.0036 -1.938 -0.692 -0.647 0.6208 -0.2873 0.7295 Bcc 0.0138 7.346 2.621 2.450 0.7547 0.4708 -0.4569 Baa -0.0582 -31.062 -11.084 -10.361 0.9419 -0.3357 0.0083 18 H(1) Bbb -0.0133 -7.121 -2.541 -2.375 0.2859 0.7888 -0.5442 Bcc 0.0716 38.183 13.624 12.736 0.1761 0.5149 0.8389 Baa -0.0113 -6.026 -2.150 -2.010 0.9089 0.1393 0.3930 19 H(1) Bbb -0.0088 -4.693 -1.675 -1.566 -0.3141 -0.3911 0.8651 Bcc 0.0201 10.719 3.825 3.576 -0.2742 0.9097 0.3117 Baa -0.0103 -5.473 -1.953 -1.826 0.6167 0.5120 0.5980 20 H(1) Bbb -0.0035 -1.854 -0.662 -0.618 0.7345 -0.1008 -0.6711 Bcc 0.0137 7.327 2.614 2.444 -0.2833 0.8531 -0.4382 --------------------------------------------------------------------------------- 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 -0.033949612 0.015415447 0.031035998 2 6 0.005087658 -0.000518464 0.007626710 3 6 -0.020956558 -0.000211267 0.018873250 4 6 -0.018990492 0.000012663 -0.012583501 5 6 -0.001233447 -0.000065966 -0.021366011 6 6 0.021571490 0.000016140 -0.010549146 7 6 0.020020162 0.000137191 0.019570012 8 1 0.004203262 0.001472174 0.004559182 9 1 0.002103481 0.000074226 -0.001231479 10 1 0.000077542 0.000006597 -0.002513575 11 1 -0.002078238 0.000023259 -0.001135248 12 1 -0.001896709 0.000021341 0.000625904 13 6 0.041841005 -0.033155337 -0.040269520 14 6 -0.016061628 0.017093810 0.024961446 15 1 -0.001716966 -0.000650559 -0.006911512 16 1 0.001640946 0.001482813 -0.006093861 17 1 0.002479172 -0.004574152 -0.003290812 18 1 -0.011961493 0.005793365 0.007093667 19 1 0.005818614 0.001566788 -0.003292155 20 1 0.004001810 -0.003940069 -0.005109348 ------------------------------------------------------------------- Cartesian Forces: Max 0.041841005 RMS 0.013988546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034906167 RMS 0.008935230 Search for a local minimum. Step number 1 out of a maximum of 105 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 0.02577 0.05087 0.06358 Eigenvalues --- 0.07243 0.07243 0.09244 0.10325 0.12847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22020 0.23444 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=-3.16243862D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.11975862 RMS(Int)= 0.00608331 Iteration 2 RMS(Cart)= 0.01090777 RMS(Int)= 0.00260972 Iteration 3 RMS(Cart)= 0.00007719 RMS(Int)= 0.00260952 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00260952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00188 0.00000 0.00592 0.00592 2.91610 R2 2.91018 -0.00712 0.00000 -0.02248 -0.02248 2.88770 R3 2.05980 0.00512 0.00000 0.01348 0.01348 2.07328 R4 2.05980 0.00681 0.00000 0.01792 0.01792 2.07772 R5 2.69191 -0.02041 0.00000 -0.04515 -0.04513 2.64679 R6 2.69191 -0.01939 0.00000 -0.04274 -0.04272 2.64919 R7 2.69191 -0.02584 0.00000 -0.05760 -0.05759 2.63432 R8 2.05980 -0.00196 0.00000 -0.00515 -0.00515 2.05465 R9 2.69191 -0.02685 0.00000 -0.06011 -0.06012 2.63179 R10 2.05980 -0.00237 0.00000 -0.00623 -0.00623 2.05357 R11 2.69191 -0.02767 0.00000 -0.06179 -0.06181 2.63010 R12 2.05980 -0.00251 0.00000 -0.00662 -0.00662 2.05318 R13 2.69191 -0.02354 0.00000 -0.05221 -0.05222 2.63970 R14 2.05980 -0.00244 0.00000 -0.00642 -0.00642 2.05339 R15 2.05980 -0.00592 0.00000 -0.01558 -0.01558 2.04422 R16 2.91018 -0.00866 0.00000 -0.02734 -0.02734 2.88284 R17 2.05980 0.00327 0.00000 0.00862 0.00862 2.06842 R18 2.05980 0.00392 0.00000 0.01033 0.01033 2.07013 R19 2.05980 0.00402 0.00000 0.01057 0.01057 2.07037 R20 2.05980 0.00600 0.00000 0.01580 0.01580 2.07560 A1 1.91063 0.03491 0.00000 0.15170 0.15053 2.06116 A2 1.91063 -0.01025 0.00000 -0.03115 -0.03358 1.87705 A3 1.91063 -0.00697 0.00000 -0.01813 -0.01786 1.89277 A4 1.91063 -0.00651 0.00000 -0.00927 -0.01120 1.89943 A5 1.91063 -0.01232 0.00000 -0.05303 -0.05400 1.85663 A6 1.91063 0.00114 0.00000 -0.04012 -0.04204 1.86859 A7 2.09440 -0.00789 0.00000 -0.02822 -0.02826 2.06614 A8 2.09440 0.01821 0.00000 0.06443 0.06439 2.15879 A9 2.09440 -0.01032 0.00000 -0.03621 -0.03618 2.05822 A10 2.09440 0.00612 0.00000 0.02380 0.02383 2.11823 A11 2.09440 -0.00348 0.00000 -0.01408 -0.01410 2.08030 A12 2.09440 -0.00264 0.00000 -0.00972 -0.00973 2.08466 A13 2.09440 0.00061 0.00000 0.00070 0.00069 2.09509 A14 2.09440 -0.00025 0.00000 -0.00005 -0.00005 2.09435 A15 2.09440 -0.00036 0.00000 -0.00065 -0.00065 2.09375 A16 2.09440 -0.00212 0.00000 -0.01031 -0.01035 2.08405 A17 2.09440 0.00098 0.00000 0.00474 0.00476 2.09915 A18 2.09440 0.00114 0.00000 0.00557 0.00559 2.09998 A19 2.09440 0.00214 0.00000 0.00760 0.00757 2.10197 A20 2.09440 -0.00106 0.00000 -0.00372 -0.00371 2.09069 A21 2.09440 -0.00109 0.00000 -0.00388 -0.00387 2.09053 A22 2.09440 0.00356 0.00000 0.01442 0.01440 2.10880 A23 2.09440 0.00012 0.00000 0.00271 0.00268 2.09708 A24 2.09440 -0.00368 0.00000 -0.01713 -0.01716 2.07723 A25 1.91063 0.02677 0.00000 0.13161 0.11986 2.03049 A26 1.91063 -0.00170 0.00000 0.07245 0.05780 1.96844 A27 1.91063 -0.00227 0.00000 0.06823 0.05324 1.96387 A28 1.91063 0.00768 0.00000 0.04194 0.04143 1.95206 A29 1.91063 0.00607 0.00000 0.03305 0.03253 1.94316 A30 1.91063 -0.00103 0.00000 -0.00860 -0.00853 1.90210 A31 1.91063 -0.00503 0.00000 -0.01977 -0.02077 1.88986 A32 1.91063 -0.00410 0.00000 -0.02408 -0.02402 1.88661 A33 1.91063 -0.00360 0.00000 -0.02253 -0.02246 1.88817 D1 -3.14159 -0.00266 0.00000 -0.04458 -0.04408 3.09751 D2 0.00000 -0.00309 0.00000 -0.05452 -0.05418 -0.05418 D3 -1.04720 0.00447 0.00000 0.01789 0.01772 -1.02948 D4 2.09440 0.00404 0.00000 0.00795 0.00761 2.10201 D5 1.04720 -0.00467 0.00000 -0.06143 -0.06152 0.98568 D6 -2.09440 -0.00510 0.00000 -0.07137 -0.07162 -2.16602 D7 3.14159 -0.00745 0.00000 -0.13043 -0.13123 3.01037 D8 -1.04720 0.00512 0.00000 0.07810 0.08142 -0.96578 D9 1.04720 -0.01229 0.00000 -0.17951 -0.18179 0.86541 D10 -3.14159 0.00028 0.00000 0.02902 0.03085 -3.11074 D11 -1.04720 -0.00216 0.00000 -0.09222 -0.09531 -1.14251 D12 1.04720 0.01042 0.00000 0.11632 0.11733 1.16453 D13 3.14159 -0.00009 0.00000 -0.00241 -0.00210 3.13949 D14 0.00000 -0.00020 0.00000 -0.00488 -0.00462 -0.00462 D15 -0.00000 0.00034 0.00000 0.00753 0.00741 0.00741 D16 -3.14159 0.00022 0.00000 0.00506 0.00489 -3.13670 D17 3.14159 0.00016 0.00000 0.00393 0.00414 -3.13746 D18 0.00000 -0.00051 0.00000 -0.00955 -0.00947 -0.00947 D19 -0.00000 -0.00027 0.00000 -0.00601 -0.00593 -0.00593 D20 -3.14159 -0.00094 0.00000 -0.01949 -0.01953 3.12206 D21 0.00000 -0.00015 0.00000 -0.00335 -0.00333 -0.00333 D22 3.14159 -0.00010 0.00000 -0.00219 -0.00221 3.13938 D23 3.14159 -0.00004 0.00000 -0.00087 -0.00081 3.14079 D24 -0.00000 0.00002 0.00000 0.00029 0.00031 0.00031 D25 -0.00000 -0.00011 0.00000 -0.00236 -0.00241 -0.00241 D26 3.14159 0.00009 0.00000 0.00195 0.00191 -3.13968 D27 3.14159 -0.00016 0.00000 -0.00352 -0.00353 3.13807 D28 0.00000 0.00004 0.00000 0.00079 0.00079 0.00079 D29 0.00000 0.00019 0.00000 0.00388 0.00386 0.00386 D30 -3.14159 0.00035 0.00000 0.00722 0.00724 -3.13435 D31 3.14159 -0.00002 0.00000 -0.00042 -0.00046 3.14113 D32 -0.00000 0.00014 0.00000 0.00291 0.00292 0.00292 D33 -0.00000 0.00000 0.00000 0.00030 0.00039 0.00039 D34 3.14159 0.00067 0.00000 0.01379 0.01384 -3.12775 D35 3.14159 -0.00016 0.00000 -0.00303 -0.00300 3.13860 D36 -0.00000 0.00051 0.00000 0.01046 0.01046 0.01046 D37 3.14159 0.00545 0.00000 0.09691 0.09831 -3.04328 D38 -1.04720 0.00771 0.00000 0.11862 0.12085 -0.92635 D39 1.04720 0.00639 0.00000 0.10599 0.10780 1.15500 D40 1.04720 -0.00747 0.00000 -0.11421 -0.11643 0.93077 D41 3.14159 -0.00521 0.00000 -0.09250 -0.09389 3.04770 D42 -1.04720 -0.00653 0.00000 -0.10513 -0.10694 -1.15414 Item Value Threshold Converged? Maximum Force 0.034906 0.000450 NO RMS Force 0.008935 0.000300 NO Maximum Displacement 0.381816 0.001800 NO RMS Displacement 0.121916 0.001200 NO Predicted change in Energy=-2.031100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085636 -0.046795 0.063291 2 6 0 -0.083812 -0.023806 1.606252 3 6 0 1.149215 -0.005048 2.270350 4 6 0 1.223418 0.018714 3.662194 5 6 0 0.056625 0.028232 4.422508 6 6 0 -1.177887 0.016739 3.779915 7 6 0 -1.249342 -0.008803 2.385109 8 1 0 -2.220822 -0.004207 1.909298 9 1 0 -2.092164 0.030895 4.366948 10 1 0 0.110046 0.048536 5.507503 11 1 0 2.192133 0.030875 4.154501 12 1 0 2.066274 -0.011538 1.686287 13 6 0 -1.432747 -0.126569 -0.653668 14 6 0 -1.402512 0.031621 -2.170675 15 1 0 -2.410934 0.061656 -2.597552 16 1 0 -0.877074 0.946631 -2.465628 17 1 0 -0.872020 -0.824611 -2.608668 18 1 0 -2.033232 -0.983844 -0.333422 19 1 0 0.446521 0.848546 -0.281487 20 1 0 0.496226 -0.917206 -0.272390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543133 0.000000 3 C 2.529370 1.400620 0.000000 4 C 3.830146 2.436710 1.394023 0.000000 5 C 4.362183 2.820236 2.413844 1.392686 0.000000 6 C 3.874318 2.433815 2.773926 2.404190 1.391790 7 C 2.597402 1.401893 2.401304 2.783208 2.420313 8 H 2.822867 2.158480 3.389324 3.864707 3.391761 9 H 4.749069 3.414369 3.860512 3.389677 2.149509 10 H 5.448561 3.906734 3.400280 2.155377 1.086499 11 H 4.683189 3.417087 2.153831 1.086702 2.152261 12 H 2.695566 2.151610 1.087276 2.148378 3.395170 13 C 1.528105 2.633899 3.902715 5.069812 5.292425 14 C 2.594401 4.000902 5.122047 6.396721 6.752715 15 H 3.535372 4.805701 6.031217 7.238424 7.441183 16 H 2.829965 4.260425 5.238419 6.543952 7.011539 17 H 2.891844 4.362122 5.344333 6.665266 7.143330 18 H 2.197402 2.912773 4.226777 5.251271 5.292512 19 H 1.097132 2.146115 2.781056 4.104243 4.790877 20 H 1.099482 2.159607 2.779201 4.109223 4.809280 6 7 8 9 10 6 C 0.000000 7 C 1.396868 0.000000 8 H 2.141812 1.081754 0.000000 9 H 1.086605 2.153975 2.461266 0.000000 10 H 2.155074 3.405960 4.287517 2.480101 0.000000 11 H 3.390803 3.869893 4.951398 4.289560 2.483146 12 H 3.861173 3.388461 4.292899 4.947762 4.293265 13 C 4.443214 3.046584 2.684182 5.066184 6.353810 14 C 5.954847 4.558538 4.161382 6.573898 7.825761 15 H 6.495730 5.116754 4.511339 6.971859 8.488075 16 H 6.321551 4.957933 4.674370 6.999937 8.084046 17 H 6.451001 5.074024 4.785849 7.133012 8.221865 18 H 4.318834 2.992591 2.454521 4.809018 6.306810 19 H 4.452594 3.274406 3.555481 5.359237 5.853685 20 H 4.482866 3.306737 3.602177 5.396491 5.872730 11 12 13 14 15 11 H 0.000000 12 H 2.471784 0.000000 13 C 6.023540 4.210911 0.000000 14 C 7.275254 5.187533 1.525532 0.000000 15 H 8.171865 6.196937 2.184253 1.095464 0.000000 16 H 7.354233 5.178782 2.178011 1.095594 1.775757 17 H 7.474044 5.267001 2.150279 1.098359 1.775907 18 H 6.246985 4.672318 1.094559 2.191911 2.522302 19 H 4.836707 2.689885 2.149655 2.766825 3.761436 20 H 4.834493 2.668652 2.119296 2.847624 3.849172 16 17 18 19 20 16 H 0.000000 17 H 1.777015 0.000000 18 H 3.099958 2.559396 0.000000 19 H 2.555777 3.154960 3.083751 0.000000 20 H 3.189065 2.709034 2.531071 1.766475 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 -1.378200 -0.638822 0.017504 2 6 0 0.115677 -0.252196 0.006921 3 6 0 1.069013 -1.278244 0.017494 4 6 0 2.434887 -0.999742 0.006337 5 6 0 2.876993 0.320650 -0.019801 6 6 0 1.944186 1.353431 -0.037493 7 6 0 0.576115 1.071553 -0.024527 8 1 0 -0.128867 1.891581 -0.051848 9 1 0 2.282245 2.385751 -0.064741 10 1 0 3.940652 0.542003 -0.030365 11 1 0 3.155347 -1.813219 0.016983 12 1 0 0.734626 -2.312637 0.037155 13 6 0 -2.412186 0.485320 0.065288 14 6 0 -3.870581 0.071166 -0.104436 15 1 0 -4.537188 0.938841 -0.157517 16 1 0 -4.012131 -0.526952 -1.011378 17 1 0 -4.171702 -0.538089 0.758423 18 1 0 -2.264324 1.161455 0.913249 19 1 0 -1.566522 -1.255665 -0.870042 20 1 0 -1.567559 -1.271764 0.896359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7772456 0.8340577 0.7187113 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 395.5153896892 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-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 0.000172 0.000892 0.006677 Ang= 0.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 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) = -349.520309321 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, 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 -0.017474723 0.008350531 0.007180294 2 6 -0.003128345 -0.001261848 -0.007935452 3 6 0.001526020 -0.000763228 0.000325127 4 6 0.002156246 0.000097146 -0.001470462 5 6 -0.000758828 0.000113296 0.002601728 6 6 -0.001120144 -0.000011781 -0.000190458 7 6 0.002553272 0.000378071 -0.001583145 8 1 -0.002328650 -0.000052837 -0.002777972 9 1 -0.000728926 -0.000056594 -0.000353995 10 1 -0.000042887 -0.000042845 0.000299568 11 1 0.000556529 0.000027436 -0.000376864 12 1 0.000844868 -0.000088299 -0.000488324 13 6 0.017333063 -0.015000785 -0.008410049 14 6 -0.003300230 0.006161728 0.017138262 15 1 0.000176608 -0.000863177 -0.000015744 16 1 0.000886740 -0.000120772 -0.001431919 17 1 0.001080315 -0.001066560 -0.003581048 18 1 -0.005801074 0.005625783 0.003692123 19 1 0.002749724 -0.000570510 -0.002128639 20 1 0.004820424 -0.000854757 -0.000493032 ------------------------------------------------------------------- Cartesian Forces: Max 0.017474723 RMS 0.005191422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012340467 RMS 0.002898762 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.61D-02 DEPred=-2.03D-02 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 5.0454D-01 1.4921D+00 Trust test= 7.92D-01 RLast= 4.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01133 0.01694 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01782 0.04023 0.06132 Eigenvalues --- 0.06821 0.07157 0.10662 0.12208 0.13746 Eigenvalues --- 0.15728 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.21996 0.22000 Eigenvalues --- 0.22510 0.22951 0.23585 0.25100 0.28333 Eigenvalues --- 0.28519 0.30324 0.34497 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35088 0.38204 0.38671 Eigenvalues --- 0.41588 0.41790 0.41790 0.44612 RFO step: Lambda=-8.25598073D-03 EMin= 2.36769189D-03 Quartic linear search produced a step of 0.11340. Iteration 1 RMS(Cart)= 0.08548404 RMS(Int)= 0.00526386 Iteration 2 RMS(Cart)= 0.00812520 RMS(Int)= 0.00282677 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00282671 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00282671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91610 -0.01197 0.00067 -0.04469 -0.04402 2.87208 R2 2.88770 -0.01234 -0.00255 -0.04329 -0.04584 2.84186 R3 2.07328 0.00154 0.00153 0.00335 0.00488 2.07815 R4 2.07772 0.00338 0.00203 0.00850 0.01053 2.08825 R5 2.64679 0.00139 -0.00512 0.00768 0.00257 2.64936 R6 2.64919 -0.00303 -0.00484 -0.00395 -0.00879 2.64041 R7 2.63432 0.00004 -0.00653 0.00593 -0.00060 2.63372 R8 2.05465 0.00098 -0.00058 0.00346 0.00288 2.05753 R9 2.63179 0.00394 -0.00682 0.01635 0.00953 2.64132 R10 2.05357 0.00033 -0.00071 0.00160 0.00089 2.05446 R11 2.63010 0.00280 -0.00701 0.01344 0.00642 2.63653 R12 2.05318 0.00030 -0.00075 0.00154 0.00079 2.05398 R13 2.63970 0.00047 -0.00592 0.00615 0.00022 2.63992 R14 2.05339 0.00042 -0.00073 0.00190 0.00118 2.05456 R15 2.04422 0.00331 -0.00177 0.01157 0.00981 2.05402 R16 2.88284 -0.01164 -0.00310 -0.04023 -0.04333 2.83951 R17 2.06842 -0.00014 0.00098 -0.00128 -0.00030 2.06812 R18 2.07013 -0.00018 0.00117 -0.00155 -0.00038 2.06974 R19 2.07037 0.00071 0.00120 0.00112 0.00232 2.07269 R20 2.07560 0.00278 0.00179 0.00690 0.00869 2.08428 A1 2.06116 -0.00790 0.01707 -0.04816 -0.03111 2.03006 A2 1.87705 0.00343 -0.00381 0.02526 0.02137 1.89842 A3 1.89277 0.00075 -0.00203 -0.00249 -0.00438 1.88840 A4 1.89943 0.00259 -0.00127 0.01968 0.01830 1.91773 A5 1.85663 0.00414 -0.00612 0.02811 0.02175 1.87838 A6 1.86859 -0.00285 -0.00477 -0.02216 -0.02722 1.84137 A7 2.06614 0.00259 -0.00320 0.01409 0.01088 2.07702 A8 2.15879 -0.00539 0.00730 -0.02825 -0.02095 2.13783 A9 2.05822 0.00280 -0.00410 0.01419 0.01010 2.06831 A10 2.11823 -0.00135 0.00270 -0.00862 -0.00590 2.11232 A11 2.08030 0.00072 -0.00160 0.00478 0.00318 2.08348 A12 2.08466 0.00063 -0.00110 0.00384 0.00273 2.08739 A13 2.09509 -0.00042 0.00008 -0.00064 -0.00056 2.09453 A14 2.09435 -0.00039 -0.00001 -0.00358 -0.00359 2.09076 A15 2.09375 0.00082 -0.00007 0.00423 0.00415 2.09790 A16 2.08405 -0.00031 -0.00117 0.00115 -0.00003 2.08401 A17 2.09915 0.00021 0.00054 -0.00015 0.00039 2.09954 A18 2.09998 0.00009 0.00063 -0.00099 -0.00036 2.09963 A19 2.10197 -0.00041 0.00086 -0.00228 -0.00143 2.10054 A20 2.09069 0.00092 -0.00042 0.00570 0.00529 2.09597 A21 2.09053 -0.00051 -0.00044 -0.00342 -0.00386 2.08667 A22 2.10880 -0.00030 0.00163 -0.00378 -0.00215 2.10665 A23 2.09708 -0.00135 0.00030 -0.00870 -0.00840 2.08868 A24 2.07723 0.00165 -0.00195 0.01250 0.01055 2.08778 A25 2.03049 0.00246 0.01359 0.03857 0.03741 2.06790 A26 1.96844 0.00120 0.00655 0.08098 0.07139 2.03983 A27 1.96387 0.00139 0.00604 0.08303 0.07298 2.03686 A28 1.95206 -0.00092 0.00470 -0.01016 -0.00550 1.94656 A29 1.94316 0.00136 0.00369 0.00650 0.01007 1.95324 A30 1.90210 0.00353 -0.00097 0.02315 0.02213 1.92424 A31 1.88986 -0.00013 -0.00236 0.00189 -0.00057 1.88929 A32 1.88661 -0.00167 -0.00272 -0.01005 -0.01273 1.87388 A33 1.88817 -0.00235 -0.00255 -0.01217 -0.01484 1.87333 D1 3.09751 -0.00046 -0.00500 -0.04544 -0.05026 3.04725 D2 -0.05418 -0.00037 -0.00614 -0.04084 -0.04685 -0.10104 D3 -1.02948 0.00017 0.00201 -0.03271 -0.03072 -1.06020 D4 2.10201 0.00026 0.00086 -0.02811 -0.02731 2.07470 D5 0.98568 -0.00100 -0.00698 -0.04678 -0.05385 0.93183 D6 -2.16602 -0.00092 -0.00812 -0.04219 -0.05044 -2.21646 D7 3.01037 -0.00232 -0.01488 -0.12056 -0.13658 2.87379 D8 -0.96578 0.00354 0.00923 0.12880 0.13954 -0.82624 D9 0.86541 -0.00328 -0.02061 -0.13558 -0.15745 0.70796 D10 -3.11074 0.00258 0.00350 0.11378 0.11867 -2.99208 D11 -1.14251 -0.00335 -0.01081 -0.13378 -0.14615 -1.28866 D12 1.16453 0.00252 0.01331 0.11558 0.12996 1.29449 D13 3.13949 -0.00007 -0.00024 -0.00155 -0.00172 3.13777 D14 -0.00462 -0.00003 -0.00052 0.00031 -0.00015 -0.00478 D15 0.00741 -0.00010 0.00084 -0.00563 -0.00481 0.00260 D16 -3.13670 -0.00006 0.00055 -0.00376 -0.00325 -3.13994 D17 -3.13746 -0.00003 0.00047 -0.00139 -0.00088 -3.13833 D18 -0.00947 0.00000 -0.00107 0.00027 -0.00077 -0.01024 D19 -0.00593 0.00005 -0.00067 0.00318 0.00252 -0.00340 D20 3.12206 0.00009 -0.00221 0.00485 0.00263 3.12469 D21 -0.00333 0.00009 -0.00038 0.00417 0.00378 0.00045 D22 3.13938 0.00006 -0.00025 0.00246 0.00220 3.14157 D23 3.14079 0.00005 -0.00009 0.00229 0.00221 -3.14018 D24 0.00031 0.00001 0.00004 0.00058 0.00063 0.00094 D25 -0.00241 -0.00000 -0.00027 -0.00004 -0.00033 -0.00273 D26 -3.13968 -0.00006 0.00022 -0.00263 -0.00243 3.14108 D27 3.13807 0.00003 -0.00040 0.00167 0.00126 3.13933 D28 0.00079 -0.00002 0.00009 -0.00093 -0.00084 -0.00005 D29 0.00386 -0.00005 0.00044 -0.00235 -0.00191 0.00194 D30 -3.13435 -0.00005 0.00082 -0.00282 -0.00199 -3.13634 D31 3.14113 0.00001 -0.00005 0.00025 0.00019 3.14132 D32 0.00292 0.00000 0.00033 -0.00022 0.00011 0.00303 D33 0.00039 0.00001 0.00004 0.00071 0.00077 0.00116 D34 -3.12775 0.00000 0.00157 -0.00078 0.00081 -3.12694 D35 3.13860 0.00002 -0.00034 0.00120 0.00087 3.13946 D36 0.01046 0.00001 0.00119 -0.00028 0.00091 0.01136 D37 -3.04328 0.00267 0.01115 0.11824 0.13071 -2.91257 D38 -0.92635 0.00282 0.01370 0.11814 0.13321 -0.79313 D39 1.15500 0.00301 0.01222 0.12190 0.13556 1.29056 D40 0.93077 -0.00308 -0.01320 -0.12961 -0.14424 0.78652 D41 3.04770 -0.00293 -0.01065 -0.12971 -0.14174 2.90596 D42 -1.15414 -0.00275 -0.01213 -0.12595 -0.13939 -1.29353 Item Value Threshold Converged? Maximum Force 0.012340 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.334356 0.001800 NO RMS Displacement 0.088266 0.001200 NO Predicted change in Energy=-5.182065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019868 -0.088358 0.057355 2 6 0 -0.038912 -0.042408 1.576379 3 6 0 1.178608 -0.015921 2.270995 4 6 0 1.210325 0.030989 3.663550 5 6 0 0.016178 0.051792 4.389651 6 6 0 -1.200727 0.028514 3.707628 7 6 0 -1.226789 -0.017536 2.311646 8 1 0 -2.181450 -0.021438 1.791981 9 1 0 -2.136292 0.049272 4.261118 10 1 0 0.035464 0.087879 5.475800 11 1 0 2.165860 0.050852 4.181724 12 1 0 2.112842 -0.033223 1.712077 13 6 0 -1.352856 -0.241934 -0.621702 14 6 0 -1.446378 0.053865 -2.091930 15 1 0 -2.488187 0.132565 -2.420618 16 1 0 -0.931742 0.985912 -2.355478 17 1 0 -0.977572 -0.756564 -2.674973 18 1 0 -2.019757 -1.017592 -0.232716 19 1 0 0.489306 0.811395 -0.317548 20 1 0 0.614221 -0.938043 -0.254273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519838 0.000000 3 C 2.518292 1.401981 0.000000 4 C 3.812121 2.433571 1.393706 0.000000 5 C 4.334712 2.815388 2.417547 1.397728 0.000000 6 C 3.838304 2.428388 2.779770 2.411456 1.395189 7 C 2.558027 1.397243 2.405741 2.787387 2.422370 8 H 2.772335 2.153460 3.394035 3.874230 3.403354 9 H 4.708484 3.408113 3.866963 3.399598 2.156305 10 H 5.421592 3.902306 3.404163 2.160505 1.086919 11 H 4.669819 3.414314 2.151746 1.087173 2.159714 12 H 2.699926 2.156049 1.088799 2.151025 3.401857 13 C 1.503848 2.568622 3.850596 5.000777 5.203286 14 C 2.583521 3.930231 5.092204 6.339097 6.644544 15 H 3.504533 4.691007 5.956397 7.120844 7.256592 16 H 2.794160 4.161019 5.182808 6.459801 6.875165 17 H 2.971415 4.411926 5.446124 6.751593 7.179825 18 H 2.224224 2.854392 4.183474 5.168544 5.162838 19 H 1.099712 2.143584 2.803595 4.120443 4.791510 20 H 1.105055 2.140101 2.746966 4.079669 4.785756 6 7 8 9 10 6 C 0.000000 7 C 1.396985 0.000000 8 H 2.152677 1.086943 0.000000 9 H 1.087228 2.152232 2.470563 0.000000 10 H 2.158268 3.408264 4.300835 2.488667 0.000000 11 H 3.399878 3.874524 4.961370 4.302884 2.492907 12 H 3.868563 3.393062 4.295052 4.955760 4.300671 13 C 4.340436 2.944619 2.561455 4.953838 6.262247 14 C 5.804814 4.409626 3.953576 6.390401 7.711520 15 H 6.262890 4.899794 4.226558 6.691515 8.290008 16 H 6.144120 4.782887 4.447239 6.790256 7.941716 17 H 6.434574 5.047241 4.684379 7.078232 8.256780 18 H 4.158300 2.846522 2.262270 4.620209 6.167102 19 H 4.435218 3.247271 3.503806 5.332802 5.855965 20 H 4.463735 3.289467 3.583727 5.378557 5.849890 11 12 13 14 15 11 H 0.000000 12 H 2.471646 0.000000 13 C 5.961542 4.183438 0.000000 14 C 7.239268 5.210192 1.502602 0.000000 15 H 8.078227 6.186770 2.159936 1.095261 0.000000 16 H 7.294140 5.182001 2.165853 1.096822 1.776222 17 H 7.585998 5.414803 2.149791 1.102956 1.771216 18 H 6.176426 4.672214 1.094401 2.221139 2.515790 19 H 4.861348 2.732879 2.143728 2.732975 3.707988 20 H 4.802454 2.632698 2.118718 2.933757 3.932453 16 17 18 19 20 16 H 0.000000 17 H 1.772117 0.000000 18 H 3.115111 2.668127 0.000000 19 H 2.490580 3.188679 3.106089 0.000000 20 H 3.241399 2.902848 2.635268 1.755034 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 -1.358998 -0.700089 0.039216 2 6 0 0.104683 -0.291465 0.015285 3 6 0 1.089236 -1.289562 0.017622 4 6 0 2.443781 -0.962529 -0.008348 5 6 0 2.838846 0.377904 -0.036751 6 6 0 1.866677 1.378610 -0.042102 7 6 0 0.510290 1.045222 -0.016955 8 1 0 -0.237254 1.834073 -0.035283 9 1 0 2.161414 2.424779 -0.069038 10 1 0 3.893937 0.638253 -0.056589 11 1 0 3.190397 -1.752784 -0.005986 12 1 0 0.788975 -2.335879 0.041004 13 6 0 -2.360496 0.414983 0.162402 14 6 0 -3.799766 0.123920 -0.156344 15 1 0 -4.383680 1.045197 -0.255785 16 1 0 -3.905264 -0.451414 -1.084179 17 1 0 -4.257325 -0.470136 0.652513 18 1 0 -2.170093 1.167995 0.933397 19 1 0 -1.574082 -1.298434 -0.858051 20 1 0 -1.512538 -1.383611 0.893833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7012932 0.8599111 0.7371019 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 397.7556258765 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= 4.64D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.003437 0.000076 -0.004282 Ang= -0.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 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) = -349.524929031 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0101 = 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 -0.007946502 -0.000327602 0.000752318 2 6 0.001384839 -0.000731166 -0.000791182 3 6 0.000254764 -0.000401487 0.001488527 4 6 -0.000289195 0.000070422 -0.000123416 5 6 -0.000598123 -0.000000755 -0.000278280 6 6 0.000635185 0.000031831 0.001140869 7 6 -0.001092562 0.000708620 0.000843592 8 1 0.000854047 0.000341260 0.000564222 9 1 0.000084582 -0.000036268 0.000131141 10 1 0.000024542 -0.000013691 -0.000076278 11 1 -0.000085122 0.000007022 0.000127595 12 1 -0.000223418 -0.000107308 -0.000033552 13 6 0.005244815 -0.002531876 -0.005017130 14 6 -0.002346187 -0.000472123 0.006793359 15 1 -0.000283889 -0.000427704 -0.001078161 16 1 0.000339774 -0.000145514 -0.000043360 17 1 0.000101417 0.000265703 -0.002671898 18 1 0.000683849 0.003662833 -0.000258831 19 1 -0.000060477 -0.000167337 -0.001411908 20 1 0.003317661 0.000275142 -0.000057629 ------------------------------------------------------------------- Cartesian Forces: Max 0.007946502 RMS 0.001923925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195639 RMS 0.001130336 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.62D-03 DEPred=-5.18D-03 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5414D+00 Trust test= 8.91D-01 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00239 0.01140 0.01557 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01769 0.04176 0.05866 Eigenvalues --- 0.06772 0.07012 0.10432 0.13570 0.13957 Eigenvalues --- 0.15049 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16102 0.16115 0.21570 0.22001 Eigenvalues --- 0.22008 0.22693 0.23344 0.24857 0.27743 Eigenvalues --- 0.28519 0.31587 0.34437 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34871 0.35549 0.38233 0.39191 Eigenvalues --- 0.41594 0.41790 0.41799 0.45886 RFO step: Lambda=-1.71720321D-03 EMin= 2.30431049D-03 Quartic linear search produced a step of 0.28844. Iteration 1 RMS(Cart)= 0.10517850 RMS(Int)= 0.00662608 Iteration 2 RMS(Cart)= 0.00808779 RMS(Int)= 0.00121430 Iteration 3 RMS(Cart)= 0.00005725 RMS(Int)= 0.00121385 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87208 0.00298 -0.01270 0.01423 0.00154 2.87362 R2 2.84186 -0.00232 -0.01322 -0.00770 -0.02092 2.82094 R3 2.07815 0.00032 0.00141 0.00035 0.00175 2.07991 R4 2.08825 0.00171 0.00304 0.00500 0.00803 2.09629 R5 2.64936 0.00091 0.00074 0.00491 0.00566 2.65502 R6 2.64041 0.00174 -0.00253 0.00774 0.00520 2.64561 R7 2.63372 0.00008 -0.00017 0.00285 0.00268 2.63640 R8 2.05753 -0.00017 0.00083 -0.00047 0.00036 2.05789 R9 2.64132 -0.00042 0.00275 0.00100 0.00375 2.64507 R10 2.05446 -0.00001 0.00026 0.00022 0.00048 2.05493 R11 2.63653 -0.00117 0.00185 -0.00101 0.00084 2.63737 R12 2.05398 -0.00008 0.00023 0.00002 0.00024 2.05422 R13 2.63992 0.00084 0.00006 0.00504 0.00510 2.64502 R14 2.05456 -0.00001 0.00034 0.00025 0.00059 2.05515 R15 2.05402 -0.00102 0.00283 -0.00326 -0.00043 2.05359 R16 2.83951 -0.00295 -0.01250 -0.01031 -0.02281 2.81670 R17 2.06812 -0.00310 -0.00009 -0.01164 -0.01172 2.05639 R18 2.06974 0.00056 -0.00011 0.00155 0.00144 2.07119 R19 2.07269 0.00005 0.00067 -0.00041 0.00026 2.07295 R20 2.08428 0.00126 0.00251 0.00353 0.00604 2.09033 A1 2.03006 0.00255 -0.00897 0.01183 0.00282 2.03288 A2 1.89842 0.00015 0.00616 0.00146 0.00768 1.90610 A3 1.88840 -0.00150 -0.00126 -0.00407 -0.00547 1.88293 A4 1.91773 -0.00171 0.00528 -0.01580 -0.01044 1.90729 A5 1.87838 0.00099 0.00627 0.02088 0.02709 1.90547 A6 1.84137 -0.00078 -0.00785 -0.01682 -0.02461 1.81676 A7 2.07702 0.00024 0.00314 0.00200 0.00513 2.08215 A8 2.13783 0.00158 -0.00604 0.00509 -0.00097 2.13686 A9 2.06831 -0.00182 0.00291 -0.00715 -0.00424 2.06407 A10 2.11232 0.00069 -0.00170 0.00287 0.00117 2.11349 A11 2.08348 -0.00050 0.00092 -0.00250 -0.00159 2.08189 A12 2.08739 -0.00019 0.00079 -0.00037 0.00041 2.08780 A13 2.09453 0.00043 -0.00016 0.00165 0.00149 2.09602 A14 2.09076 -0.00006 -0.00104 0.00051 -0.00052 2.09024 A15 2.09790 -0.00037 0.00120 -0.00217 -0.00097 2.09693 A16 2.08401 -0.00006 -0.00001 -0.00077 -0.00079 2.08322 A17 2.09954 0.00001 0.00011 0.00019 0.00031 2.09985 A18 2.09963 0.00006 -0.00010 0.00058 0.00048 2.10010 A19 2.10054 0.00012 -0.00041 -0.00003 -0.00045 2.10009 A20 2.09597 -0.00022 0.00153 -0.00138 0.00014 2.09612 A21 2.08667 0.00010 -0.00111 0.00141 0.00030 2.08697 A22 2.10665 0.00065 -0.00062 0.00342 0.00279 2.10944 A23 2.08868 -0.00023 -0.00242 -0.00121 -0.00364 2.08504 A24 2.08778 -0.00042 0.00304 -0.00227 0.00077 2.08855 A25 2.06790 0.00420 0.01079 0.02164 0.02589 2.09379 A26 2.03983 -0.00158 0.02059 0.00154 0.01522 2.05505 A27 2.03686 -0.00146 0.02105 0.00283 0.01703 2.05388 A28 1.94656 0.00074 -0.00159 0.00392 0.00227 1.94882 A29 1.95324 -0.00084 0.00291 -0.00995 -0.00705 1.94618 A30 1.92424 0.00325 0.00638 0.02621 0.03253 1.95676 A31 1.88929 -0.00012 -0.00016 -0.00145 -0.00161 1.88768 A32 1.87388 -0.00181 -0.00367 -0.01004 -0.01383 1.86005 A33 1.87333 -0.00139 -0.00428 -0.00964 -0.01393 1.85940 D1 3.04725 0.00011 -0.01450 -0.15783 -0.17231 2.87494 D2 -0.10104 -0.00002 -0.01351 -0.16790 -0.18141 -0.28245 D3 -1.06020 -0.00014 -0.00886 -0.16897 -0.17783 -1.23803 D4 2.07470 -0.00027 -0.00788 -0.17903 -0.18693 1.88776 D5 0.93183 -0.00175 -0.01553 -0.19008 -0.20561 0.72622 D6 -2.21646 -0.00189 -0.01455 -0.20015 -0.21471 -2.43117 D7 2.87379 -0.00088 -0.03939 -0.05286 -0.09271 2.78108 D8 -0.82624 0.00074 0.04025 -0.00446 0.03611 -0.79013 D9 0.70796 -0.00161 -0.04541 -0.05066 -0.09648 0.61148 D10 -2.99208 0.00001 0.03423 -0.00226 0.03234 -2.95973 D11 -1.28866 -0.00035 -0.04216 -0.03399 -0.07646 -1.36512 D12 1.29449 0.00127 0.03749 0.01441 0.05236 1.34685 D13 3.13777 -0.00005 -0.00050 -0.00488 -0.00537 3.13240 D14 -0.00478 -0.00011 -0.00004 -0.00850 -0.00854 -0.01332 D15 0.00260 0.00006 -0.00139 0.00473 0.00334 0.00594 D16 -3.13994 0.00000 -0.00094 0.00111 0.00017 -3.13978 D17 -3.13833 0.00004 -0.00025 0.00379 0.00352 -3.13482 D18 -0.01024 -0.00008 -0.00022 -0.00173 -0.00196 -0.01220 D19 -0.00340 -0.00008 0.00073 -0.00620 -0.00546 -0.00886 D20 3.12469 -0.00021 0.00076 -0.01172 -0.01094 3.11375 D21 0.00045 -0.00000 0.00109 -0.00044 0.00064 0.00109 D22 3.14157 -0.00003 0.00063 -0.00196 -0.00133 3.14024 D23 -3.14018 0.00005 0.00064 0.00319 0.00382 -3.13636 D24 0.00094 0.00003 0.00018 0.00167 0.00185 0.00279 D25 -0.00273 -0.00004 -0.00009 -0.00247 -0.00257 -0.00530 D26 3.14108 -0.00001 -0.00070 -0.00097 -0.00167 3.13941 D27 3.13933 -0.00002 0.00036 -0.00094 -0.00058 3.13874 D28 -0.00005 0.00001 -0.00024 0.00055 0.00031 0.00026 D29 0.00194 0.00002 -0.00055 0.00100 0.00046 0.00240 D30 -3.13634 0.00005 -0.00057 0.00270 0.00213 -3.13421 D31 3.14132 -0.00001 0.00005 -0.00049 -0.00044 3.14088 D32 0.00303 0.00002 0.00003 0.00120 0.00124 0.00427 D33 0.00116 0.00005 0.00022 0.00341 0.00364 0.00480 D34 -3.12694 0.00017 0.00023 0.00892 0.00916 -3.11778 D35 3.13946 0.00001 0.00025 0.00172 0.00197 3.14144 D36 0.01136 0.00014 0.00026 0.00723 0.00749 0.01886 D37 -2.91257 0.00085 0.03770 -0.00973 0.02850 -2.88407 D38 -0.79313 0.00064 0.03842 -0.01585 0.02305 -0.77008 D39 1.29056 0.00051 0.03910 -0.01690 0.02263 1.31319 D40 0.78652 -0.00072 -0.04160 -0.05763 -0.09966 0.68686 D41 2.90596 -0.00094 -0.04088 -0.06375 -0.10511 2.80085 D42 -1.29353 -0.00106 -0.04021 -0.06480 -0.10553 -1.39906 Item Value Threshold Converged? Maximum Force 0.004196 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.343807 0.001800 NO RMS Displacement 0.108276 0.001200 NO Predicted change in Energy=-1.133243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003261 -0.062261 0.046851 2 6 0 -0.026763 -0.028941 1.566841 3 6 0 1.183052 -0.076513 2.279612 4 6 0 1.199764 -0.037229 3.674083 5 6 0 -0.000951 0.049669 4.388175 6 6 0 -1.209107 0.102758 3.691514 7 6 0 -1.220296 0.066544 2.292342 8 1 0 -2.165608 0.130955 1.760191 9 1 0 -2.148698 0.177321 4.234053 10 1 0 0.007793 0.078461 5.474807 11 1 0 2.148586 -0.076659 4.203869 12 1 0 2.121473 -0.149089 1.731895 13 6 0 -1.288789 -0.362504 -0.637875 14 6 0 -1.482844 0.024081 -2.064265 15 1 0 -2.538980 -0.016835 -2.354392 16 1 0 -1.113677 1.038367 -2.259860 17 1 0 -0.939569 -0.647403 -2.755304 18 1 0 -1.888401 -1.183929 -0.250709 19 1 0 0.400048 0.893259 -0.328583 20 1 0 0.761981 -0.810032 -0.262576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520652 0.000000 3 C 2.525338 1.404976 0.000000 4 C 3.819563 2.438218 1.395125 0.000000 5 C 4.342769 2.822548 2.421534 1.399712 0.000000 6 C 3.844560 2.435061 2.783529 2.412998 1.395635 7 C 2.560452 1.399997 2.407635 2.788667 2.424790 8 H 2.770715 2.153511 3.395050 3.875177 3.405679 9 H 4.713915 3.414553 3.871024 3.401733 2.157050 10 H 5.429782 3.909595 3.408009 2.162587 1.087048 11 H 4.677972 3.418821 2.152910 1.087424 2.161119 12 H 2.708087 2.157915 1.088989 2.152709 3.405880 13 C 1.492778 2.562176 3.834516 4.989156 5.204767 14 C 2.583171 3.912532 5.097684 6.334728 6.620471 15 H 3.497287 4.656978 5.943994 7.093739 7.204736 16 H 2.789238 4.118758 5.208140 6.459149 6.812640 17 H 3.013867 4.460566 5.493798 6.803387 7.238523 18 H 2.219249 2.846608 4.130704 5.124029 5.157856 19 H 1.100640 2.150640 2.890715 4.186489 4.808353 20 H 1.109307 2.139856 2.679192 4.035612 4.790683 6 7 8 9 10 6 C 0.000000 7 C 1.399686 0.000000 8 H 2.155388 1.086714 0.000000 9 H 1.087538 2.155097 2.474355 0.000000 10 H 2.159067 3.411221 4.304045 2.489919 0.000000 11 H 3.401294 3.876056 4.962553 4.304888 2.494462 12 H 3.872506 3.395294 4.296311 4.960010 4.304511 13 C 4.355047 2.962254 2.600584 4.976600 6.264221 14 C 5.762822 4.364717 3.886393 6.335270 7.685217 15 H 6.191595 4.830944 4.134131 6.602850 8.233559 16 H 6.025225 4.656002 4.253325 6.632012 7.874274 17 H 6.495911 5.105611 4.743280 7.140958 8.316195 18 H 4.202158 2.911556 2.418570 4.694023 6.162038 19 H 4.401756 3.190333 3.395096 5.275066 5.873423 20 H 4.511453 3.350435 3.680736 5.446705 5.854552 11 12 13 14 15 11 H 0.000000 12 H 2.473183 0.000000 13 C 5.944723 4.158274 0.000000 14 C 7.244786 5.237549 1.490534 0.000000 15 H 8.061491 6.199601 2.151486 1.096025 0.000000 16 H 7.325670 5.273553 2.150335 1.096959 1.775916 17 H 7.634955 5.454654 2.164862 1.106153 1.765350 18 H 6.112820 4.591373 1.088196 2.216471 2.492156 19 H 4.953912 2.880168 2.127151 2.704319 3.683755 20 H 4.733882 2.502595 2.132319 2.996842 3.987630 16 17 18 19 20 16 H 0.000000 17 H 1.765673 0.000000 18 H 3.094428 2.731508 0.000000 19 H 2.458099 3.171307 3.091564 0.000000 20 H 3.305119 3.022485 2.676651 1.742570 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 -1.361281 -0.721713 -0.032420 2 6 0 0.100237 -0.302034 -0.017823 3 6 0 1.098828 -1.289679 0.018639 4 6 0 2.451236 -0.947108 0.022110 5 6 0 2.834390 0.398765 -0.009712 6 6 0 1.851916 1.389128 -0.051232 7 6 0 0.496458 1.040122 -0.058068 8 1 0 -0.259241 1.819127 -0.113007 9 1 0 2.136189 2.438368 -0.083195 10 1 0 3.887102 0.669782 -0.005072 11 1 0 3.206123 -1.729251 0.051920 12 1 0 0.809298 -2.339050 0.048488 13 6 0 -2.361883 0.340584 0.281757 14 6 0 -3.780976 0.175806 -0.143349 15 1 0 -4.333759 1.120264 -0.082521 16 1 0 -3.851805 -0.196015 -1.172937 17 1 0 -4.324281 -0.549203 0.491281 18 1 0 -2.160814 0.990746 1.130893 19 1 0 -1.600097 -1.168325 -1.009617 20 1 0 -1.482258 -1.559670 0.684347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6641521 0.8619499 0.7397394 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 397.7063257297 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= 4.71D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999904 -0.013822 0.000158 -0.001042 Ang= -1.59 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) = -349.526344287 A.U. after 16 cycles NFock= 16 Conv=0.35D-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 0.000600979 -0.000650323 0.000798504 2 6 0.001658217 -0.000567183 0.002125054 3 6 -0.001570595 -0.000741192 0.001094902 4 6 -0.001468478 0.000295377 -0.000453443 5 6 0.000384571 -0.000036657 -0.001713361 6 6 0.001146057 0.000160619 -0.001043876 7 6 0.000606837 0.001133386 0.001385968 8 1 0.000297524 -0.000538347 -0.000059811 9 1 0.000236294 -0.000064939 -0.000105428 10 1 0.000069845 -0.000088136 -0.000198242 11 1 -0.000230220 -0.000010464 -0.000011793 12 1 -0.000328390 -0.000150087 0.000178458 13 6 0.001567017 -0.001562622 -0.001917391 14 6 -0.001931491 0.000067899 -0.000814515 15 1 -0.000180874 0.000017427 -0.000479066 16 1 0.000161814 0.000548069 -0.000486904 17 1 0.000037594 0.000213772 -0.000010805 18 1 -0.000742428 0.000240940 0.001201971 19 1 -0.000385459 0.001021749 -0.000051260 20 1 0.000071187 0.000710712 0.000561036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125054 RMS 0.000850500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002794725 RMS 0.000715207 Search for a local minimum. Step number 4 out of a maximum of 105 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= -1.42D-03 DEPred=-1.13D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 1.4270D+00 1.6056D+00 Trust test= 1.25D+00 RLast= 5.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00249 0.01115 0.01193 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01819 0.04114 0.06008 Eigenvalues --- 0.06792 0.06797 0.10463 0.13509 0.14648 Eigenvalues --- 0.14996 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.16395 0.21043 0.21999 Eigenvalues --- 0.22006 0.22883 0.23514 0.25449 0.28008 Eigenvalues --- 0.28520 0.31916 0.34370 0.34798 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35094 0.36188 0.38240 0.40550 Eigenvalues --- 0.41665 0.41789 0.42342 0.47293 RFO step: Lambda=-8.51628756D-04 EMin= 1.54123452D-03 Quartic linear search produced a step of 0.58355. Iteration 1 RMS(Cart)= 0.10993492 RMS(Int)= 0.01693035 Iteration 2 RMS(Cart)= 0.03660514 RMS(Int)= 0.00086497 Iteration 3 RMS(Cart)= 0.00075992 RMS(Int)= 0.00070626 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00070626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87362 0.00117 0.00090 0.00175 0.00265 2.87627 R2 2.82094 0.00219 -0.01221 0.01132 -0.00088 2.82006 R3 2.07991 0.00077 0.00102 0.00280 0.00383 2.08373 R4 2.09629 -0.00059 0.00469 -0.00349 0.00119 2.09748 R5 2.65502 -0.00168 0.00330 -0.00455 -0.00125 2.65377 R6 2.64561 -0.00107 0.00304 -0.00341 -0.00037 2.64524 R7 2.63640 -0.00158 0.00156 -0.00358 -0.00202 2.63438 R8 2.05789 -0.00036 0.00021 -0.00111 -0.00090 2.05699 R9 2.64507 -0.00212 0.00219 -0.00474 -0.00255 2.64252 R10 2.05493 -0.00021 0.00028 -0.00060 -0.00032 2.05462 R11 2.63737 -0.00156 0.00049 -0.00253 -0.00204 2.63533 R12 2.05422 -0.00020 0.00014 -0.00053 -0.00038 2.05384 R13 2.64502 -0.00194 0.00298 -0.00532 -0.00234 2.64268 R14 2.05515 -0.00026 0.00034 -0.00081 -0.00047 2.05468 R15 2.05359 -0.00026 -0.00025 0.00046 0.00021 2.05380 R16 2.81670 0.00218 -0.01331 0.01200 -0.00131 2.81539 R17 2.05639 0.00065 -0.00684 0.00406 -0.00278 2.05361 R18 2.07119 0.00030 0.00084 0.00058 0.00142 2.07261 R19 2.07295 0.00065 0.00015 0.00243 0.00258 2.07553 R20 2.09033 -0.00010 0.00352 -0.00125 0.00228 2.09260 A1 2.03288 0.00018 0.00164 -0.00972 -0.00812 2.02476 A2 1.90610 -0.00014 0.00448 -0.00067 0.00379 1.90989 A3 1.88293 -0.00043 -0.00319 -0.00356 -0.00682 1.87611 A4 1.90729 -0.00006 -0.00609 0.00293 -0.00314 1.90414 A5 1.90547 0.00028 0.01581 0.00446 0.02027 1.92574 A6 1.81676 0.00017 -0.01436 0.00858 -0.00574 1.81103 A7 2.08215 0.00108 0.00299 0.00761 0.01058 2.09272 A8 2.13686 -0.00078 -0.00057 -0.00915 -0.00974 2.12713 A9 2.06407 -0.00030 -0.00248 0.00146 -0.00103 2.06304 A10 2.11349 0.00014 0.00068 -0.00077 -0.00009 2.11340 A11 2.08189 -0.00008 -0.00093 0.00056 -0.00037 2.08152 A12 2.08780 -0.00006 0.00024 0.00022 0.00046 2.08826 A13 2.09602 0.00001 0.00087 -0.00043 0.00043 2.09645 A14 2.09024 0.00010 -0.00030 0.00077 0.00047 2.09070 A15 2.09693 -0.00011 -0.00057 -0.00036 -0.00092 2.09600 A16 2.08322 0.00010 -0.00046 0.00098 0.00051 2.08373 A17 2.09985 -0.00013 0.00018 -0.00112 -0.00095 2.09890 A18 2.10010 0.00003 0.00028 0.00017 0.00044 2.10054 A19 2.10009 -0.00000 -0.00026 -0.00050 -0.00076 2.09933 A20 2.09612 -0.00003 0.00008 0.00042 0.00049 2.09661 A21 2.08697 0.00003 0.00017 0.00012 0.00028 2.08725 A22 2.10944 0.00006 0.00163 -0.00066 0.00095 2.11040 A23 2.08504 -0.00026 -0.00212 -0.00261 -0.00477 2.08027 A24 2.08855 0.00020 0.00045 0.00352 0.00394 2.09249 A25 2.09379 0.00279 0.01511 0.01458 0.02582 2.11961 A26 2.05505 -0.00172 0.00888 -0.00418 0.00063 2.05568 A27 2.05388 -0.00066 0.00994 0.00641 0.01249 2.06637 A28 1.94882 0.00051 0.00132 0.00248 0.00374 1.95257 A29 1.94618 0.00041 -0.00412 0.00414 0.00003 1.94621 A30 1.95676 -0.00008 0.01898 -0.00381 0.01511 1.97187 A31 1.88768 -0.00035 -0.00094 -0.00078 -0.00172 1.88596 A32 1.86005 -0.00024 -0.00807 -0.00013 -0.00831 1.85173 A33 1.85940 -0.00032 -0.00813 -0.00222 -0.01033 1.84907 D1 2.87494 -0.00039 -0.10055 -0.14842 -0.24897 2.62597 D2 -0.28245 -0.00048 -0.10586 -0.15402 -0.25990 -0.54235 D3 -1.23803 -0.00046 -0.10377 -0.15243 -0.25620 -1.49423 D4 1.88776 -0.00055 -0.10908 -0.15803 -0.26713 1.62063 D5 0.72622 -0.00055 -0.11998 -0.14456 -0.26452 0.46170 D6 -2.43117 -0.00063 -0.12529 -0.15016 -0.27545 -2.70662 D7 2.78108 -0.00035 -0.05410 0.02950 -0.02459 2.75649 D8 -0.79013 0.00053 0.02107 0.07346 0.09447 -0.69566 D9 0.61148 -0.00024 -0.05630 0.03536 -0.02094 0.59054 D10 -2.95973 0.00064 0.01887 0.07932 0.09812 -2.86161 D11 -1.36512 -0.00055 -0.04462 0.02129 -0.02324 -1.38835 D12 1.34685 0.00032 0.03055 0.06525 0.09582 1.44268 D13 3.13240 -0.00022 -0.00314 -0.01727 -0.02047 3.11192 D14 -0.01332 -0.00019 -0.00499 -0.01379 -0.01883 -0.03215 D15 0.00594 -0.00014 0.00195 -0.01180 -0.00986 -0.00392 D16 -3.13978 -0.00010 0.00010 -0.00833 -0.00821 3.13519 D17 -3.13482 0.00019 0.00205 0.01604 0.01803 -3.11679 D18 -0.01220 0.00035 -0.00114 0.03076 0.02954 0.01734 D19 -0.00886 0.00012 -0.00319 0.01055 0.00738 -0.00148 D20 3.11375 0.00028 -0.00638 0.02527 0.01889 3.13265 D21 0.00109 0.00007 0.00037 0.00606 0.00643 0.00752 D22 3.14024 0.00002 -0.00078 0.00180 0.00103 3.14127 D23 -3.13636 0.00004 0.00223 0.00257 0.00478 -3.13158 D24 0.00279 -0.00002 0.00108 -0.00169 -0.00062 0.00216 D25 -0.00530 0.00001 -0.00150 0.00118 -0.00031 -0.00561 D26 3.13941 -0.00008 -0.00098 -0.00635 -0.00732 3.13209 D27 3.13874 0.00006 -0.00034 0.00545 0.00511 -3.13933 D28 0.00026 -0.00002 0.00018 -0.00207 -0.00190 -0.00164 D29 0.00240 -0.00002 0.00027 -0.00239 -0.00213 0.00027 D30 -3.13421 -0.00011 0.00124 -0.01011 -0.00888 3.14009 D31 3.14088 0.00006 -0.00026 0.00513 0.00489 -3.13742 D32 0.00427 -0.00003 0.00072 -0.00258 -0.00187 0.00240 D33 0.00480 -0.00004 0.00212 -0.00361 -0.00150 0.00330 D34 -3.11778 -0.00019 0.00535 -0.01830 -0.01300 -3.13078 D35 3.14144 0.00005 0.00115 0.00406 0.00522 -3.13653 D36 0.01886 -0.00010 0.00437 -0.01062 -0.00628 0.01258 D37 -2.88407 0.00017 0.01663 0.00250 0.01955 -2.86452 D38 -0.77008 0.00037 0.01345 0.00614 0.01999 -0.75010 D39 1.31319 0.00019 0.01321 0.00357 0.01711 1.33031 D40 0.68686 -0.00044 -0.05816 -0.03888 -0.09739 0.58947 D41 2.80085 -0.00025 -0.06134 -0.03524 -0.09696 2.70389 D42 -1.39906 -0.00043 -0.06158 -0.03781 -0.09983 -1.49889 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.489602 0.001800 NO RMS Displacement 0.141751 0.001200 NO Predicted change in Energy=-7.823468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024545 0.038237 0.040569 2 6 0 -0.011281 0.013920 1.562008 3 6 0 1.178284 -0.160728 2.287636 4 6 0 1.179041 -0.151804 3.681663 5 6 0 -0.017958 0.024019 4.382871 6 6 0 -1.206928 0.196447 3.674771 7 6 0 -1.201682 0.193143 2.276338 8 1 0 -2.130467 0.338151 1.730886 9 1 0 -2.144724 0.332745 4.207839 10 1 0 -0.021289 0.022523 5.469709 11 1 0 2.112334 -0.289325 4.222197 12 1 0 2.113064 -0.307537 1.749594 13 6 0 -1.204552 -0.449853 -0.650863 14 6 0 -1.518049 -0.051930 -2.051937 15 1 0 -2.563946 -0.257051 -2.310677 16 1 0 -1.329443 1.017148 -2.218733 17 1 0 -0.905252 -0.589483 -2.801442 18 1 0 -1.708444 -1.318382 -0.235264 19 1 0 0.250795 1.060724 -0.304686 20 1 0 0.908229 -0.550945 -0.281813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522055 0.000000 3 C 2.533773 1.404316 0.000000 4 C 3.824466 2.436651 1.394056 0.000000 5 C 4.342533 2.820889 2.419739 1.398361 0.000000 6 C 3.840440 2.434473 2.782258 2.411260 1.394556 7 C 2.554660 1.399801 2.406157 2.785995 2.422248 8 H 2.755213 2.150487 3.392150 3.872780 3.405054 9 H 4.707292 3.413744 3.869507 3.399862 2.156173 10 H 5.429357 3.907724 3.405606 2.160623 1.086845 11 H 4.685315 3.417353 2.152096 1.087256 2.159200 12 H 2.720705 2.156703 1.088511 2.151638 3.403724 13 C 1.492310 2.556517 3.794242 4.953901 5.193365 14 C 2.601213 3.916029 5.110180 6.337068 6.607782 15 H 3.509393 4.646204 5.929422 7.066057 7.166912 16 H 2.809981 4.127713 5.289938 6.517178 6.803489 17 H 3.055419 4.494772 5.515765 6.823964 7.264849 18 H 2.218051 2.808127 4.004795 5.004077 5.097740 19 H 1.102664 2.156161 3.012028 4.268822 4.808344 20 H 1.109939 2.136410 2.612903 3.992717 4.790374 6 7 8 9 10 6 C 0.000000 7 C 1.398448 0.000000 8 H 2.156778 1.086824 0.000000 9 H 1.087290 2.153953 2.477000 0.000000 10 H 2.158192 3.408821 4.304306 2.489484 0.000000 11 H 3.398992 3.873222 4.960012 4.302292 2.491161 12 H 3.870744 3.393476 4.292415 4.957993 4.301589 13 C 4.373651 2.996992 2.674136 5.010327 6.251773 14 C 5.740529 4.346735 3.851878 6.302816 7.669484 15 H 6.154084 4.806156 4.108090 6.558556 8.190096 16 H 5.951635 4.571757 4.086829 6.514132 7.862105 17 H 6.530699 5.146282 4.785777 7.177522 8.340737 18 H 4.223104 2.974838 2.605370 4.760013 6.098462 19 H 4.325276 3.086109 3.214977 5.160557 5.873290 20 H 4.548301 3.398459 3.751683 5.500764 5.854304 11 12 13 14 15 11 H 0.000000 12 H 2.472671 0.000000 13 C 5.896967 4.097441 0.000000 14 C 7.252640 5.263264 1.489842 0.000000 15 H 8.034120 6.193769 2.154090 1.096778 0.000000 16 H 7.418779 5.417865 2.150791 1.098326 1.776523 17 H 7.650322 5.468240 2.175791 1.107358 1.761428 18 H 5.960391 4.423278 1.086725 2.222712 2.483071 19 H 5.077463 3.091965 2.125962 2.723911 3.699094 20 H 4.669520 2.374339 2.147152 3.044533 4.032203 16 17 18 19 20 16 H 0.000000 17 H 1.760894 0.000000 18 H 3.087473 2.785979 0.000000 19 H 2.482464 3.208335 3.082787 0.000000 20 H 3.349291 3.104630 2.727288 1.740753 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 -1.359539 -0.722762 -0.180387 2 6 0 0.101313 -0.307207 -0.081001 3 6 0 1.101980 -1.286519 0.027249 4 6 0 2.449829 -0.935199 0.084430 5 6 0 2.826443 0.410864 0.043319 6 6 0 1.842816 1.393811 -0.061938 7 6 0 0.492377 1.036123 -0.125427 8 1 0 -0.268312 1.806871 -0.217550 9 1 0 2.122087 2.444150 -0.093475 10 1 0 3.876071 0.687754 0.096643 11 1 0 3.207099 -1.710828 0.168489 12 1 0 0.816873 -2.336187 0.069265 13 6 0 -2.353487 0.241367 0.375953 14 6 0 -3.777983 0.227498 -0.060218 15 1 0 -4.300012 1.150597 0.219598 16 1 0 -3.864869 0.103617 -1.148071 17 1 0 -4.359233 -0.601786 0.387755 18 1 0 -2.101657 0.750348 1.302502 19 1 0 -1.610455 -0.932213 -1.233496 20 1 0 -1.460076 -1.710181 0.316463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294783 0.8623912 0.7430591 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 397.7190129714 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= 4.70D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999842 -0.017797 -0.000345 -0.000303 Ang= -2.04 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) = -349.527225369 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0101 = 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 0.003602252 0.000179616 0.000595010 2 6 0.001837623 -0.000344704 0.000765502 3 6 -0.001452460 -0.000095977 -0.000759128 4 6 -0.000968840 -0.000018876 0.000738876 5 6 0.001139098 -0.000217845 -0.000701756 6 6 -0.000293154 -0.000138199 -0.001543915 7 6 -0.000012889 0.000801751 0.001043567 8 1 -0.000174963 -0.000283295 -0.000051376 9 1 0.000102646 0.000098431 0.000012961 10 1 0.000008128 0.000126441 -0.000032306 11 1 -0.000084443 -0.000042583 -0.000027517 12 1 -0.000117618 0.000034246 0.000085040 13 6 -0.000286466 -0.001029529 -0.000395604 14 6 -0.000709356 0.000485303 -0.002571331 15 1 0.000094120 0.000211703 0.000509546 16 1 -0.000157965 0.000300564 -0.000065880 17 1 0.000273203 -0.000134690 0.001322133 18 1 -0.000556721 -0.000824302 0.000768466 19 1 -0.000820984 0.000520524 0.000509080 20 1 -0.001421213 0.000371420 -0.000201369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602252 RMS 0.000854113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673419 RMS 0.000536783 Search for a local minimum. Step number 5 out of a maximum of 105 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 DE= -8.81D-04 DEPred=-7.82D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 2.4000D+00 2.0715D+00 Trust test= 1.13D+00 RLast= 6.91D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00110 0.00238 0.00249 0.01119 0.01174 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01775 0.01818 0.04168 0.06078 Eigenvalues --- 0.06685 0.06753 0.10555 0.13817 0.15166 Eigenvalues --- 0.15424 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16108 0.16614 0.20948 0.21996 Eigenvalues --- 0.22005 0.22832 0.23501 0.25043 0.28003 Eigenvalues --- 0.28552 0.32072 0.34535 0.34776 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.35066 0.36390 0.38237 0.40765 Eigenvalues --- 0.41780 0.41984 0.42417 0.45611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.00202720D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.00552 -1.00552 Iteration 1 RMS(Cart)= 0.11095181 RMS(Int)= 0.02104018 Iteration 2 RMS(Cart)= 0.04709571 RMS(Int)= 0.00097108 Iteration 3 RMS(Cart)= 0.00117225 RMS(Int)= 0.00056520 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00056520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87627 -0.00047 0.00267 -0.00389 -0.00122 2.87505 R2 2.82006 0.00163 -0.00089 0.00528 0.00439 2.82445 R3 2.08373 0.00015 0.00385 -0.00194 0.00191 2.08564 R4 2.09748 -0.00127 0.00120 -0.00515 -0.00395 2.09353 R5 2.65377 -0.00167 -0.00125 -0.00312 -0.00438 2.64939 R6 2.64524 -0.00002 -0.00037 0.00257 0.00220 2.64744 R7 2.63438 0.00002 -0.00203 0.00356 0.00152 2.63590 R8 2.05699 -0.00015 -0.00091 0.00015 -0.00076 2.05623 R9 2.64252 -0.00123 -0.00257 -0.00063 -0.00320 2.63932 R10 2.05462 -0.00008 -0.00032 0.00011 -0.00021 2.05441 R11 2.63533 0.00009 -0.00205 0.00341 0.00136 2.63668 R12 2.05384 -0.00003 -0.00039 0.00033 -0.00005 2.05379 R13 2.64268 -0.00157 -0.00235 -0.00189 -0.00423 2.63845 R14 2.05468 -0.00007 -0.00047 0.00030 -0.00017 2.05451 R15 2.05380 0.00014 0.00021 0.00063 0.00084 2.05464 R16 2.81539 0.00109 -0.00131 0.00212 0.00080 2.81620 R17 2.05361 0.00121 -0.00279 0.00435 0.00156 2.05517 R18 2.07261 -0.00025 0.00143 -0.00204 -0.00061 2.07200 R19 2.07553 0.00028 0.00260 -0.00078 0.00181 2.07735 R20 2.09260 -0.00068 0.00229 -0.00364 -0.00135 2.09125 A1 2.02476 -0.00120 -0.00816 -0.00789 -0.01610 2.00866 A2 1.90989 -0.00011 0.00381 -0.00518 -0.00150 1.90838 A3 1.87611 0.00109 -0.00686 0.01657 0.00978 1.88589 A4 1.90414 0.00052 -0.00316 0.00068 -0.00259 1.90156 A5 1.92574 -0.00045 0.02038 -0.01358 0.00686 1.93260 A6 1.81103 0.00032 -0.00577 0.01168 0.00590 1.81693 A7 2.09272 0.00114 0.01064 0.00160 0.01221 2.10494 A8 2.12713 -0.00140 -0.00979 -0.00345 -0.01326 2.11386 A9 2.06304 0.00027 -0.00104 0.00199 0.00094 2.06398 A10 2.11340 -0.00012 -0.00009 -0.00097 -0.00106 2.11233 A11 2.08152 0.00008 -0.00037 0.00070 0.00034 2.08186 A12 2.08826 0.00005 0.00046 0.00025 0.00072 2.08898 A13 2.09645 -0.00008 0.00044 -0.00035 0.00008 2.09653 A14 2.09070 0.00005 0.00047 -0.00006 0.00041 2.09111 A15 2.09600 0.00002 -0.00093 0.00046 -0.00047 2.09553 A16 2.08373 0.00010 0.00051 0.00052 0.00102 2.08476 A17 2.09890 -0.00004 -0.00096 0.00035 -0.00061 2.09829 A18 2.10054 -0.00006 0.00044 -0.00085 -0.00041 2.10013 A19 2.09933 -0.00011 -0.00077 -0.00046 -0.00122 2.09810 A20 2.09661 -0.00000 0.00049 -0.00047 0.00001 2.09662 A21 2.08725 0.00011 0.00028 0.00094 0.00121 2.08846 A22 2.11040 -0.00005 0.00096 -0.00068 0.00026 2.11066 A23 2.08027 0.00005 -0.00479 0.00301 -0.00182 2.07845 A24 2.09249 0.00001 0.00396 -0.00234 0.00158 2.09407 A25 2.11961 0.00013 0.02597 -0.01279 0.01009 2.12970 A26 2.05568 -0.00029 0.00063 0.00182 -0.00079 2.05488 A27 2.06637 0.00018 0.01256 -0.00099 0.00855 2.07493 A28 1.95257 -0.00026 0.00376 -0.00537 -0.00163 1.95094 A29 1.94621 0.00046 0.00003 0.00235 0.00238 1.94860 A30 1.97187 -0.00161 0.01520 -0.01915 -0.00398 1.96789 A31 1.88596 -0.00003 -0.00173 0.00199 0.00026 1.88622 A32 1.85173 0.00097 -0.00836 0.01217 0.00377 1.85550 A33 1.84907 0.00057 -0.01039 0.00983 -0.00056 1.84850 D1 2.62597 -0.00039 -0.25034 -0.01982 -0.27019 2.35578 D2 -0.54235 -0.00038 -0.26133 -0.01338 -0.27475 -0.81710 D3 -1.49423 -0.00069 -0.25762 -0.02912 -0.28672 -1.78095 D4 1.62063 -0.00068 -0.26860 -0.02268 -0.29128 1.32936 D5 0.46170 0.00018 -0.26598 -0.00958 -0.27554 0.18616 D6 -2.70662 0.00019 -0.27697 -0.00315 -0.28011 -2.98672 D7 2.75649 -0.00024 -0.02472 0.02191 -0.00257 2.75392 D8 -0.69566 -0.00014 0.09500 -0.02170 0.07317 -0.62249 D9 0.59054 0.00037 -0.02105 0.03419 0.01329 0.60383 D10 -2.86161 0.00047 0.09866 -0.00941 0.08903 -2.77258 D11 -1.38835 -0.00005 -0.02336 0.02716 0.00397 -1.38439 D12 1.44268 0.00005 0.09635 -0.01644 0.07971 1.52239 D13 3.11192 -0.00000 -0.02059 0.01541 -0.00527 3.10665 D14 -0.03215 -0.00002 -0.01893 0.01116 -0.00785 -0.04000 D15 -0.00392 0.00002 -0.00991 0.00930 -0.00061 -0.00453 D16 3.13519 -0.00001 -0.00826 0.00504 -0.00319 3.13200 D17 -3.11679 0.00001 0.01813 -0.01006 0.00798 -3.10880 D18 0.01734 0.00012 0.02970 -0.01081 0.01878 0.03613 D19 -0.00148 0.00003 0.00742 -0.00374 0.00370 0.00222 D20 3.13265 0.00014 0.01900 -0.00449 0.01450 -3.13604 D21 0.00752 -0.00008 0.00646 -0.01109 -0.00464 0.00288 D22 3.14127 -0.00002 0.00103 -0.00296 -0.00192 3.13935 D23 -3.13158 -0.00006 0.00480 -0.00682 -0.00205 -3.13363 D24 0.00216 0.00000 -0.00063 0.00132 0.00067 0.00283 D25 -0.00561 0.00008 -0.00031 0.00708 0.00678 0.00117 D26 3.13209 0.00010 -0.00736 0.01405 0.00670 3.13879 D27 -3.13933 0.00003 0.00514 -0.00108 0.00405 -3.13528 D28 -0.00164 0.00005 -0.00191 0.00589 0.00397 0.00234 D29 0.00027 -0.00003 -0.00214 -0.00159 -0.00373 -0.00346 D30 3.14009 -0.00000 -0.00893 0.00700 -0.00195 3.13814 D31 -3.13742 -0.00005 0.00491 -0.00858 -0.00365 -3.14107 D32 0.00240 -0.00002 -0.00188 0.00002 -0.00187 0.00053 D33 0.00330 -0.00003 -0.00151 -0.00002 -0.00154 0.00176 D34 -3.13078 -0.00013 -0.01307 0.00071 -0.01243 3.13998 D35 -3.13653 -0.00006 0.00525 -0.00857 -0.00332 -3.13985 D36 0.01258 -0.00016 -0.00631 -0.00784 -0.01420 -0.00162 D37 -2.86452 -0.00006 0.01966 -0.00602 0.01406 -2.85046 D38 -0.75010 0.00005 0.02010 -0.00557 0.01492 -0.73517 D39 1.33031 0.00001 0.01721 -0.00445 0.01314 1.34344 D40 0.58947 -0.00007 -0.09793 0.03738 -0.06093 0.52854 D41 2.70389 0.00004 -0.09749 0.03783 -0.06006 2.64383 D42 -1.49889 -0.00001 -0.10038 0.03894 -0.06185 -1.56073 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.584095 0.001800 NO RMS Displacement 0.154294 0.001200 NO Predicted change in Energy=-3.383456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022420 0.161997 0.039212 2 6 0 -0.007552 0.072748 1.557705 3 6 0 1.153714 -0.242442 2.277230 4 6 0 1.146084 -0.286051 3.671388 5 6 0 -0.030270 -0.017121 4.374627 6 6 0 -1.194430 0.293233 3.670923 7 6 0 -1.180989 0.338292 2.275508 8 1 0 -2.090692 0.579065 1.730880 9 1 0 -2.117071 0.501301 4.207064 10 1 0 -0.038710 -0.053192 5.460812 11 1 0 2.057479 -0.534733 4.209348 12 1 0 2.072278 -0.460461 1.736221 13 6 0 -1.113117 -0.515092 -0.657954 14 6 0 -1.524859 -0.144445 -2.041423 15 1 0 -2.527677 -0.517416 -2.281138 16 1 0 -1.522442 0.945152 -2.187029 17 1 0 -0.847499 -0.555289 -2.814111 18 1 0 -1.495681 -1.436515 -0.225067 19 1 0 0.047918 1.222843 -0.264187 20 1 0 0.993369 -0.241856 -0.309343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521409 0.000000 3 C 2.540103 1.401999 0.000000 4 C 3.828325 2.434599 1.394861 0.000000 5 C 4.339434 2.818447 2.419021 1.396667 0.000000 6 C 3.832398 2.433718 2.782644 2.411136 1.395274 7 C 2.545642 1.400967 2.405845 2.784521 2.420078 8 H 2.738782 2.150771 3.391097 3.871784 3.404434 9 H 4.697185 3.413625 3.869812 3.399272 2.156752 10 H 5.426214 3.905263 3.404832 2.158703 1.086816 11 H 4.692221 3.415348 2.152976 1.087145 2.157298 12 H 2.732986 2.154501 1.088110 2.152469 3.402711 13 C 1.494635 2.544990 3.718624 4.888727 5.171790 14 C 2.610942 3.911919 5.082825 6.307947 6.589059 15 H 3.514060 4.629907 5.865745 6.998758 7.126468 16 H 2.820652 4.132676 5.338707 6.554231 6.797638 17 H 3.068014 4.495856 5.479460 6.790329 7.255029 18 H 2.220295 2.769599 3.834917 4.846117 5.031828 19 H 1.103674 2.155245 3.135067 4.355626 4.802314 20 H 1.107849 2.141656 2.591539 3.983905 4.799784 6 7 8 9 10 6 C 0.000000 7 C 1.396207 0.000000 8 H 2.156096 1.087267 0.000000 9 H 1.087201 2.152611 2.477546 0.000000 10 H 2.158565 3.406498 4.303809 2.489765 0.000000 11 H 3.398580 3.871639 4.958898 4.301191 2.488383 12 H 3.870724 3.393020 4.290800 4.957893 4.300548 13 C 4.404450 3.055825 2.803455 5.070442 6.229527 14 C 5.738609 4.357427 3.882512 6.309619 7.648561 15 H 6.153188 4.827921 4.182046 6.580513 8.145443 16 H 5.903235 4.516536 3.975794 6.437004 7.854147 17 H 6.549505 5.178216 4.846569 7.212843 8.329502 18 H 4.273349 3.082506 2.870945 4.876991 6.030387 19 H 4.229975 2.956804 2.994728 5.019949 5.866121 20 H 4.573325 3.427223 3.787856 5.533991 5.864766 11 12 13 14 15 11 H 0.000000 12 H 2.474286 0.000000 13 C 5.808933 3.985198 0.000000 14 C 7.215096 5.225883 1.490267 0.000000 15 H 7.946721 6.107537 2.153070 1.096456 0.000000 16 H 7.477937 5.503604 2.153586 1.099286 1.777206 17 H 7.600546 5.407367 2.172828 1.106643 1.763092 18 H 5.753451 4.186844 1.087550 2.229225 2.477334 19 H 5.209599 3.306536 2.126847 2.738918 3.705440 20 H 4.651525 2.322966 2.152550 3.057950 4.044956 16 17 18 19 20 16 H 0.000000 17 H 1.760712 0.000000 18 H 3.085830 2.810667 0.000000 19 H 2.498092 3.235064 3.075128 0.000000 20 H 3.356188 3.124243 2.762188 1.743921 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 -1.362266 -0.671296 -0.350524 2 6 0 0.098810 -0.292367 -0.159846 3 6 0 1.075104 -1.282141 0.021260 4 6 0 2.422439 -0.947023 0.155500 5 6 0 2.819274 0.391445 0.114231 6 6 0 1.857464 1.387000 -0.060644 7 6 0 0.510387 1.046255 -0.197277 8 1 0 -0.236140 1.825186 -0.331867 9 1 0 2.153699 2.432618 -0.091188 10 1 0 3.868309 0.654580 0.221263 11 1 0 3.162726 -1.730464 0.297203 12 1 0 0.772894 -2.326650 0.061923 13 6 0 -2.335702 0.137493 0.444596 14 6 0 -3.768173 0.259559 0.052138 15 1 0 -4.257982 1.100809 0.556718 16 1 0 -3.880969 0.399864 -1.032307 17 1 0 -4.359361 -0.641220 0.304627 18 1 0 -2.034466 0.457390 1.439427 19 1 0 -1.622911 -0.595672 -1.420310 20 1 0 -1.469821 -1.749989 -0.122090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646272 0.8638205 0.7501251 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 397.8316957187 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= 4.69D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147302/Gau-2844057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.023142 -0.000338 0.002650 Ang= -2.67 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) = -349.527610999 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0101 = 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 0.002168846 0.001364255 0.000486235 2 6 0.001912887 0.000190249 -0.000170217 3 6 -0.001004318 -0.000240262 -0.000976498 4 6 -0.000584290 -0.000005841 0.001083237 5 6 0.001175321 -0.000395181 -0.000125118 6 6 -0.000699891 0.000174330 -0.001151994 7 6 -0.000365491 -0.000069352 0.000229961 8 1 -0.000190834 0.000091335 0.000073709 9 1 0.000058915 0.000044156 0.000063021 10 1 -0.000060289 0.000034083 0.000006332 11 1 0.000022248 0.000006897 -0.000052657 12 1 0.000061548 0.000239340 0.000049616 13 6 -0.001465634 -0.000826254 0.001170337 14 6 0.000021307 0.000371117 -0.001898294 15 1 0.000071309 0.000158448 0.000293940 16 1 -0.000123588 -0.000121490 0.000159654 17 1 0.000182507 -0.000118157 0.000691342 18 1 0.000083189 -0.000387994 -0.000129576 19 1 -0.000450980 -0.000299682 0.000347271 20 1 -0.000812762 -0.000209997 -0.000150303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168846 RMS 0.000679932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287229 RMS 0.000390189 Search for a local minimum. Step number 6 out of a maximum of 105 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 5 6 DE= -3.86D-04 DEPred=-3.38D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 3.4839D+00 2.1296D+00 Trust test= 1.14D+00 RLast= 7.10D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00238 0.00251 0.01150 0.01178 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01778 0.01838 0.04282 0.06011 Eigenvalues --- 0.06713 0.06751 0.10356 0.13648 0.15134 Eigenvalues --- 0.15628 0.15996 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16113 0.16439 0.21080 0.21994 Eigenvalues --- 0.22006 0.22794 0.23507 0.24647 0.27992 Eigenvalues --- 0.28516 0.31820 0.34492 0.34778 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34824 0.35137 0.36055 0.38238 0.40175 Eigenvalues --- 0.41550 0.41794 0.42119 0.45784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.40005959D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37850 -0.48067 0.10217 Iteration 1 RMS(Cart)= 0.05389992 RMS(Int)= 0.00079572 Iteration 2 RMS(Cart)= 0.00149537 RMS(Int)= 0.00004001 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00004001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87505 -0.00098 -0.00073 -0.00253 -0.00327 2.87178 R2 2.82445 0.00122 0.00175 0.00450 0.00625 2.83070 R3 2.08564 -0.00039 0.00033 -0.00155 -0.00122 2.08443 R4 2.09353 -0.00059 -0.00162 -0.00082 -0.00244 2.09109 R5 2.64939 -0.00093 -0.00153 -0.00205 -0.00357 2.64583 R6 2.64744 0.00027 0.00087 0.00022 0.00110 2.64855 R7 2.63590 0.00062 0.00078 0.00094 0.00173 2.63763 R8 2.05623 -0.00002 -0.00019 -0.00006 -0.00026 2.05597 R9 2.63932 -0.00069 -0.00095 -0.00201 -0.00297 2.63634 R10 2.05441 -0.00001 -0.00005 -0.00006 -0.00011 2.05430 R11 2.63668 0.00069 0.00072 0.00097 0.00168 2.63836 R12 2.05379 0.00001 0.00002 -0.00007 -0.00005 2.05374 R13 2.63845 -0.00079 -0.00136 -0.00172 -0.00308 2.63537 R14 2.05451 -0.00001 -0.00002 -0.00010 -0.00012 2.05439 R15 2.05464 0.00014 0.00030 -0.00008 0.00022 2.05486 R16 2.81620 0.00073 0.00044 0.00308 0.00352 2.81971 R17 2.05517 0.00025 0.00087 -0.00012 0.00075 2.05592 R18 2.07200 -0.00018 -0.00038 -0.00022 -0.00060 2.07140 R19 2.07735 -0.00014 0.00042 -0.00073 -0.00030 2.07705 R20 2.09125 -0.00033 -0.00074 -0.00050 -0.00124 2.09001 A1 2.00866 -0.00104 -0.00526 -0.00157 -0.00685 2.00181 A2 1.90838 0.00019 -0.00096 0.00123 0.00023 1.90861 A3 1.88589 0.00067 0.00440 0.00101 0.00539 1.89128 A4 1.90156 0.00034 -0.00066 0.00094 0.00024 1.90180 A5 1.93260 -0.00022 0.00053 -0.00468 -0.00413 1.92847 A6 1.81693 0.00019 0.00282 0.00363 0.00644 1.82337 A7 2.10494 0.00101 0.00354 0.00284 0.00629 2.11123 A8 2.11386 -0.00129 -0.00403 -0.00260 -0.00672 2.10715 A9 2.06398 0.00028 0.00046 0.00039 0.00081 2.06479 A10 2.11233 -0.00008 -0.00039 0.00014 -0.00023 2.11210 A11 2.08186 0.00008 0.00017 0.00019 0.00035 2.08221 A12 2.08898 0.00000 0.00022 -0.00031 -0.00010 2.08888 A13 2.09653 -0.00010 -0.00002 -0.00040 -0.00042 2.09611 A14 2.09111 -0.00001 0.00011 -0.00019 -0.00009 2.09102 A15 2.09553 0.00011 -0.00008 0.00060 0.00051 2.09605 A16 2.08476 0.00005 0.00033 0.00013 0.00045 2.08521 A17 2.09829 0.00004 -0.00013 0.00043 0.00030 2.09859 A18 2.10013 -0.00009 -0.00020 -0.00055 -0.00074 2.09939 A19 2.09810 -0.00004 -0.00038 0.00017 -0.00022 2.09789 A20 2.09662 -0.00006 -0.00005 -0.00066 -0.00070 2.09592 A21 2.08846 0.00010 0.00043 0.00049 0.00092 2.08938 A22 2.11066 -0.00010 0.00000 -0.00043 -0.00041 2.11025 A23 2.07845 0.00022 -0.00020 0.00189 0.00167 2.08012 A24 2.09407 -0.00012 0.00020 -0.00145 -0.00127 2.09281 A25 2.12970 -0.00074 0.00118 -0.00375 -0.00240 2.12730 A26 2.05488 0.00045 -0.00036 0.00104 0.00086 2.05574 A27 2.07493 0.00021 0.00196 -0.00218 -0.00004 2.07488 A28 1.95094 -0.00011 -0.00100 0.00068 -0.00032 1.95062 A29 1.94860 0.00004 0.00090 -0.00052 0.00038 1.94898 A30 1.96789 -0.00084 -0.00305 -0.00365 -0.00671 1.96119 A31 1.88622 0.00003 0.00027 -0.00023 0.00004 1.88626 A32 1.85550 0.00052 0.00228 0.00192 0.00420 1.85970 A33 1.84850 0.00042 0.00084 0.00207 0.00291 1.85141 D1 2.35578 -0.00028 -0.07683 -0.01538 -0.09223 2.26355 D2 -0.81710 -0.00005 -0.07744 0.00878 -0.06869 -0.88578 D3 -1.78095 -0.00044 -0.08235 -0.01431 -0.09665 -1.87760 D4 1.32936 -0.00021 -0.08296 0.00985 -0.07311 1.25625 D5 0.18616 0.00022 -0.07727 -0.00891 -0.08616 0.10000 D6 -2.98672 0.00046 -0.07788 0.01525 -0.06261 -3.04933 D7 2.75392 0.00018 0.00154 0.03618 0.03771 2.79163 D8 -0.62249 -0.00013 0.01804 0.01206 0.03010 -0.59239 D9 0.60383 0.00042 0.00717 0.03495 0.04210 0.64593 D10 -2.77258 0.00010 0.02367 0.01083 0.03449 -2.73809 D11 -1.38439 0.00012 0.00388 0.03260 0.03648 -1.34791 D12 1.52239 -0.00019 0.02038 0.00848 0.02888 1.55126 D13 3.10665 0.00021 0.00010 0.02012 0.02031 3.12696 D14 -0.04000 0.00027 -0.00105 0.02491 0.02394 -0.01607 D15 -0.00453 0.00001 0.00077 -0.00331 -0.00255 -0.00708 D16 3.13200 0.00007 -0.00037 0.00148 0.00108 3.13308 D17 -3.10880 -0.00022 0.00118 -0.01937 -0.01811 -3.12691 D18 0.03613 -0.00021 0.00409 -0.02211 -0.01795 0.01818 D19 0.00222 0.00002 0.00065 0.00428 0.00492 0.00714 D20 -3.13604 0.00003 0.00356 0.00154 0.00508 -3.13095 D21 0.00288 -0.00002 -0.00241 0.00236 -0.00004 0.00285 D22 3.13935 0.00001 -0.00083 0.00250 0.00167 3.14102 D23 -3.13363 -0.00007 -0.00126 -0.00245 -0.00368 -3.13731 D24 0.00283 -0.00004 0.00032 -0.00231 -0.00197 0.00086 D25 0.00117 -0.00001 0.00260 -0.00227 0.00032 0.00149 D26 3.13879 0.00003 0.00328 -0.00091 0.00237 3.14116 D27 -3.13528 -0.00004 0.00101 -0.00241 -0.00139 -3.13667 D28 0.00234 -0.00000 0.00170 -0.00105 0.00066 0.00299 D29 -0.00346 0.00004 -0.00120 0.00324 0.00204 -0.00142 D30 3.13814 0.00003 0.00017 0.00112 0.00130 3.13944 D31 -3.14107 0.00000 -0.00188 0.00187 -0.00002 -3.14109 D32 0.00053 -0.00001 -0.00052 -0.00025 -0.00076 -0.00023 D33 0.00176 -0.00005 -0.00043 -0.00432 -0.00473 -0.00298 D34 3.13998 -0.00006 -0.00338 -0.00155 -0.00489 3.13509 D35 -3.13985 -0.00004 -0.00179 -0.00221 -0.00399 3.13934 D36 -0.00162 -0.00005 -0.00473 0.00056 -0.00415 -0.00577 D37 -2.85046 -0.00014 0.00332 -0.01282 -0.00951 -2.85998 D38 -0.73517 -0.00014 0.00361 -0.01300 -0.00941 -0.74459 D39 1.34344 -0.00015 0.00322 -0.01322 -0.01002 1.33343 D40 0.52854 0.00015 -0.01311 0.01116 -0.00194 0.52661 D41 2.64383 0.00014 -0.01283 0.01097 -0.00184 2.64200 D42 -1.56073 0.00014 -0.01321 0.01075 -0.00244 -1.56318 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.196083 0.001800 NO RMS Displacement 0.053820 0.001200 NO Predicted change in Energy=-7.282817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009405 0.217576 0.041893 2 6 0 -0.006574 0.113670 1.557932 3 6 0 1.142898 -0.255798 2.266818 4 6 0 1.134133 -0.334737 3.660330 5 6 0 -0.031971 -0.047008 4.370045 6 6 0 -1.186723 0.317690 3.675199 7 6 0 -1.172645 0.394982 2.282838 8 1 0 -2.076355 0.673610 1.746110 9 1 0 -2.101475 0.542081 4.218106 10 1 0 -0.041500 -0.108133 5.455073 11 1 0 2.037747 -0.624180 4.190860 12 1 0 2.054919 -0.485520 1.719888 13 6 0 -1.100906 -0.514562 -0.647321 14 6 0 -1.513841 -0.186853 -2.043221 15 1 0 -2.497638 -0.605494 -2.284891 16 1 0 -1.554889 0.898767 -2.210021 17 1 0 -0.808157 -0.585870 -2.795548 18 1 0 -1.451214 -1.442256 -0.199773 19 1 0 -0.025134 1.280145 -0.252097 20 1 0 0.992195 -0.138093 -0.321555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519680 0.000000 3 C 2.541491 1.400111 0.000000 4 C 3.829248 2.433589 1.395774 0.000000 5 C 4.336429 2.816814 2.418156 1.395093 0.000000 6 C 3.826442 2.432529 2.782006 2.410861 1.396161 7 C 2.539793 1.401551 2.405309 2.784097 2.419282 8 H 2.731798 2.152427 3.390948 3.871464 3.403503 9 H 4.690616 3.413015 3.869121 3.398394 2.157071 10 H 5.423209 3.903604 3.404347 2.157445 1.086790 11 H 4.694321 3.414085 2.153694 1.087087 2.156147 12 H 2.737542 2.152907 1.087973 2.153113 3.401578 13 C 1.497943 2.540744 3.686980 4.856294 5.151232 14 C 2.613722 3.915415 5.063541 6.290002 6.583728 15 H 3.518044 4.635719 5.838993 6.971995 7.118960 16 H 2.825271 4.148630 5.352865 6.573689 6.819900 17 H 3.060230 4.481594 5.435358 6.746400 7.227625 18 H 2.224152 2.756341 3.771096 4.776087 4.984396 19 H 1.103031 2.153419 3.173066 4.388487 4.808906 20 H 1.106558 2.143220 2.595426 3.989263 4.802949 6 7 8 9 10 6 C 0.000000 7 C 1.394576 0.000000 8 H 2.153952 1.087384 0.000000 9 H 1.087139 2.151657 2.475621 0.000000 10 H 2.158891 3.405244 4.302112 2.489249 0.000000 11 H 3.398563 3.871156 4.958517 4.300472 2.487531 12 H 3.869965 3.392545 4.290885 4.957082 4.299884 13 C 4.402748 3.068916 2.844602 5.078387 6.206991 14 C 5.749948 4.378325 3.926302 6.330946 7.641884 15 H 6.171988 4.860113 4.250006 6.615349 8.135540 16 H 5.925286 4.537146 3.996698 6.461177 7.877681 17 H 6.544487 5.185068 4.880705 7.220547 8.299925 18 H 4.264126 3.101031 2.941793 4.886521 5.978667 19 H 4.207049 2.919964 2.927153 4.983838 5.873616 20 H 4.574873 3.428346 3.788153 5.535517 5.868462 11 12 13 14 15 11 H 0.000000 12 H 2.474919 0.000000 13 C 5.768115 3.945092 0.000000 14 C 7.188101 5.194828 1.492128 0.000000 15 H 7.906036 6.064521 2.154243 1.096140 0.000000 16 H 7.496511 5.512817 2.155373 1.099126 1.776846 17 H 7.543907 5.347564 2.169255 1.105984 1.765079 18 H 5.667429 4.110159 1.087948 2.231202 2.478486 19 H 5.255644 3.366440 2.129428 2.752537 3.714992 20 H 4.657396 2.327568 2.151494 3.040843 4.031388 16 17 18 19 20 16 H 0.000000 17 H 1.761987 0.000000 18 H 3.087432 2.808019 0.000000 19 H 2.513776 3.250275 3.073745 0.000000 20 H 3.336019 3.092316 2.772349 1.746764 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 -1.364234 -0.636560 -0.410773 2 6 0 0.099095 -0.283205 -0.202839 3 6 0 1.057662 -1.280950 0.011551 4 6 0 2.404575 -0.958779 0.185379 5 6 0 2.815255 0.374044 0.150623 6 6 0 1.868894 1.379263 -0.057220 7 6 0 0.524352 1.051992 -0.230261 8 1 0 -0.209594 1.839102 -0.385770 9 1 0 2.177612 2.421300 -0.084128 10 1 0 3.863349 0.627538 0.286101 11 1 0 3.132224 -1.749233 0.351113 12 1 0 0.744247 -2.322300 0.043894 13 6 0 -2.321213 0.127189 0.452195 14 6 0 -3.767198 0.252433 0.105947 15 1 0 -4.251736 1.058104 0.669540 16 1 0 -3.912278 0.450656 -0.965378 17 1 0 -4.334227 -0.671268 0.326073 18 1 0 -1.995536 0.397509 1.454438 19 1 0 -1.631601 -0.478718 -1.469205 20 1 0 -1.485595 -1.725254 -0.254292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365008 0.8645831 0.7536922 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 397.9519274799 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-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.007341 -0.000261 0.001726 Ang= -0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 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) = -349.527709951 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 0.000586271 0.000735789 -0.000105408 2 6 0.000380960 -0.001052098 -0.000498806 3 6 -0.000052594 0.000103069 -0.000472758 4 6 0.000049550 -0.000004551 0.000467171 5 6 0.000367536 -0.000069356 0.000290967 6 6 -0.000489114 0.000110825 -0.000128524 7 6 -0.000343774 0.000307355 -0.000023191 8 1 -0.000050681 0.000097037 -0.000069872 9 1 -0.000006112 -0.000009844 0.000068927 10 1 -0.000067095 -0.000018730 0.000036786 11 1 0.000050173 -0.000027882 -0.000054207 12 1 0.000088910 0.000049207 0.000003201 13 6 -0.001163664 -0.000104263 0.001055706 14 6 0.000542906 0.000088382 -0.000371985 15 1 0.000053635 0.000025216 0.000142536 16 1 -0.000001897 -0.000064610 0.000077726 17 1 0.000013938 0.000000587 0.000075618 18 1 0.000280473 -0.000050127 -0.000194460 19 1 -0.000156505 -0.000132496 -0.000160665 20 1 -0.000082914 0.000016490 -0.000138762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163664 RMS 0.000336121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810735 RMS 0.000199699 Search for a local minimum. Step number 7 out of a maximum of 105 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 6 7 DE= -9.90D-05 DEPred=-7.28D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.5815D+00 6.6560D-01 Trust test= 1.36D+00 RLast= 2.22D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00238 0.00244 0.00930 0.01377 Eigenvalues --- 0.01759 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01773 0.01788 0.01831 0.04341 0.05922 Eigenvalues --- 0.06752 0.06766 0.10024 0.13720 0.14764 Eigenvalues --- 0.15603 0.15970 0.15999 0.16000 0.16000 Eigenvalues --- 0.16020 0.16143 0.16509 0.20746 0.21992 Eigenvalues --- 0.22016 0.22471 0.23503 0.24382 0.28319 Eigenvalues --- 0.28697 0.30798 0.34427 0.34778 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34836 0.35057 0.35941 0.38248 0.39890 Eigenvalues --- 0.41257 0.41786 0.42271 0.47162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.92201318D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48662 -0.13704 -0.69909 0.34952 Iteration 1 RMS(Cart)= 0.03313423 RMS(Int)= 0.00037660 Iteration 2 RMS(Cart)= 0.00061170 RMS(Int)= 0.00023901 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00023901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87178 -0.00034 -0.00294 0.00033 -0.00261 2.86917 R2 2.83070 -0.00011 0.00489 -0.00238 0.00250 2.83321 R3 2.08443 -0.00008 -0.00126 0.00039 -0.00087 2.08355 R4 2.09109 -0.00003 -0.00298 0.00199 -0.00100 2.09010 R5 2.64583 -0.00003 -0.00283 0.00090 -0.00192 2.64391 R6 2.64855 0.00048 0.00144 -0.00019 0.00126 2.64980 R7 2.63763 0.00051 0.00208 -0.00052 0.00156 2.63919 R8 2.05597 0.00006 -0.00008 0.00014 0.00007 2.05604 R9 2.63634 0.00019 -0.00167 0.00043 -0.00125 2.63509 R10 2.05430 0.00002 -0.00002 -0.00001 -0.00003 2.05427 R11 2.63836 0.00052 0.00200 -0.00043 0.00157 2.63993 R12 2.05374 0.00004 0.00009 -0.00005 0.00004 2.05378 R13 2.63537 0.00017 -0.00216 0.00097 -0.00119 2.63418 R14 2.05439 0.00004 0.00005 -0.00004 0.00001 2.05440 R15 2.05486 0.00010 0.00033 -0.00010 0.00022 2.05508 R16 2.81971 -0.00009 0.00245 -0.00093 0.00152 2.82124 R17 2.05592 -0.00013 0.00188 -0.00180 0.00008 2.05600 R18 2.07140 -0.00009 -0.00100 0.00055 -0.00046 2.07095 R19 2.07705 -0.00008 -0.00042 -0.00000 -0.00042 2.07663 R20 2.09001 -0.00004 -0.00187 0.00126 -0.00061 2.08940 A1 2.00181 -0.00080 -0.00613 0.00119 -0.00496 1.99685 A2 1.90861 0.00045 -0.00174 0.00492 0.00315 1.91176 A3 1.89128 0.00032 0.00843 -0.00482 0.00354 1.89481 A4 1.90180 0.00005 0.00031 -0.00052 -0.00022 1.90158 A5 1.92847 0.00013 -0.00669 0.00299 -0.00368 1.92480 A6 1.82337 -0.00007 0.00720 -0.00423 0.00295 1.82633 A7 2.11123 0.00038 0.00363 -0.00016 0.00342 2.11465 A8 2.10715 -0.00048 -0.00450 0.00070 -0.00386 2.10329 A9 2.06479 0.00010 0.00108 -0.00062 0.00044 2.06523 A10 2.11210 -0.00005 -0.00045 0.00034 -0.00010 2.11200 A11 2.08221 0.00006 0.00041 0.00000 0.00041 2.08262 A12 2.08888 -0.00001 0.00004 -0.00034 -0.00031 2.08857 A13 2.09611 0.00002 -0.00033 0.00023 -0.00010 2.09601 A14 2.09102 -0.00009 -0.00006 -0.00056 -0.00062 2.09040 A15 2.09605 0.00007 0.00041 0.00032 0.00073 2.09678 A16 2.08521 0.00000 0.00040 -0.00027 0.00012 2.08533 A17 2.09859 0.00006 0.00026 0.00034 0.00061 2.09919 A18 2.09939 -0.00006 -0.00066 -0.00007 -0.00073 2.09866 A19 2.09789 -0.00006 -0.00027 0.00009 -0.00018 2.09771 A20 2.09592 -0.00003 -0.00051 -0.00017 -0.00067 2.09524 A21 2.08938 0.00009 0.00077 0.00008 0.00085 2.09023 A22 2.11025 -0.00002 -0.00044 0.00026 -0.00016 2.11009 A23 2.08012 -0.00002 0.00184 -0.00102 0.00084 2.08096 A24 2.09281 0.00004 -0.00144 0.00076 -0.00068 2.09213 A25 2.12730 -0.00081 -0.00667 -0.00028 -0.00565 2.12165 A26 2.05574 0.00038 -0.00008 -0.00044 0.00085 2.05659 A27 2.07488 0.00036 -0.00140 -0.00025 -0.00038 2.07450 A28 1.95062 -0.00014 -0.00203 0.00137 -0.00066 1.94996 A29 1.94898 -0.00005 0.00101 -0.00101 0.00000 1.94898 A30 1.96119 -0.00003 -0.00994 0.00634 -0.00360 1.95759 A31 1.88626 0.00007 0.00071 -0.00060 0.00011 1.88637 A32 1.85970 0.00011 0.00627 -0.00375 0.00252 1.86222 A33 1.85141 0.00007 0.00483 -0.00287 0.00196 1.85337 D1 2.26355 0.00002 -0.05231 0.00683 -0.04551 2.21804 D2 -0.88578 -0.00008 -0.03863 -0.00583 -0.04451 -0.93029 D3 -1.87760 -0.00014 -0.05772 0.01080 -0.04692 -1.92452 D4 1.25625 -0.00024 -0.04403 -0.00187 -0.04591 1.21034 D5 0.10000 0.00017 -0.04580 0.00582 -0.03993 0.06007 D6 -3.04933 0.00007 -0.03211 -0.00685 -0.03892 -3.08826 D7 2.79163 0.00023 0.02604 0.01518 0.04111 2.83274 D8 -0.59239 -0.00004 0.00721 0.01058 0.01782 -0.57456 D9 0.64593 0.00017 0.03245 0.00830 0.04067 0.68660 D10 -2.73809 -0.00010 0.01361 0.00370 0.01738 -2.72070 D11 -1.34791 0.00016 0.02726 0.01202 0.03926 -1.30865 D12 1.55126 -0.00011 0.00842 0.00743 0.01597 1.56723 D13 3.12696 -0.00003 0.01519 -0.00940 0.00590 3.13286 D14 -0.01607 -0.00002 0.01548 -0.00720 0.00837 -0.00769 D15 -0.00708 0.00007 0.00199 0.00296 0.00494 -0.00214 D16 3.13308 0.00008 0.00228 0.00516 0.00741 3.14049 D17 -3.12691 0.00002 -0.01232 0.00646 -0.00577 -3.13268 D18 0.01818 0.00002 -0.01249 0.00572 -0.00668 0.01150 D19 0.00714 -0.00008 0.00111 -0.00587 -0.00477 0.00236 D20 -3.13095 -0.00008 0.00094 -0.00661 -0.00569 -3.13664 D21 0.00285 -0.00002 -0.00389 0.00251 -0.00135 0.00149 D22 3.14102 -0.00002 -0.00022 -0.00083 -0.00105 3.13997 D23 -3.13731 -0.00003 -0.00418 0.00030 -0.00383 -3.14114 D24 0.00086 -0.00004 -0.00051 -0.00304 -0.00353 -0.00266 D25 0.00149 -0.00003 0.00263 -0.00512 -0.00250 -0.00101 D26 3.14116 -0.00002 0.00605 -0.00661 -0.00057 3.14059 D27 -3.13667 -0.00002 -0.00105 -0.00176 -0.00280 -3.13947 D28 0.00299 -0.00001 0.00237 -0.00326 -0.00087 0.00212 D29 -0.00142 0.00002 0.00043 0.00223 0.00266 0.00123 D30 3.13944 0.00003 0.00305 0.00005 0.00312 -3.14063 D31 -3.14109 0.00001 -0.00299 0.00373 0.00073 -3.14036 D32 -0.00023 0.00002 -0.00037 0.00155 0.00119 0.00096 D33 -0.00298 0.00004 -0.00232 0.00333 0.00103 -0.00194 D34 3.13509 0.00004 -0.00218 0.00408 0.00195 3.13704 D35 3.13934 0.00003 -0.00493 0.00551 0.00057 3.13992 D36 -0.00577 0.00003 -0.00479 0.00625 0.00149 -0.00428 D37 -2.85998 -0.00011 -0.00655 -0.00536 -0.01208 -2.87206 D38 -0.74459 -0.00016 -0.00635 -0.00588 -0.01240 -0.75699 D39 1.33343 -0.00013 -0.00626 -0.00592 -0.01236 1.32107 D40 0.52661 0.00016 0.01180 -0.00070 0.01128 0.53789 D41 2.64200 0.00011 0.01200 -0.00121 0.01096 2.65295 D42 -1.56318 0.00014 0.01208 -0.00125 0.01100 -1.55217 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.111981 0.001800 NO RMS Displacement 0.033196 0.001200 NO Predicted change in Energy=-3.255040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007610 0.250340 0.045320 2 6 0 -0.012240 0.131966 1.558991 3 6 0 1.133520 -0.263611 2.257717 4 6 0 1.128701 -0.361460 3.650877 5 6 0 -0.029502 -0.064975 4.368581 6 6 0 -1.180686 0.330689 3.683152 7 6 0 -1.170431 0.426439 2.292536 8 1 0 -2.070753 0.730859 1.763943 9 1 0 -2.088492 0.564903 4.233527 10 1 0 -0.036841 -0.141027 5.452704 11 1 0 2.029939 -0.672276 4.173266 12 1 0 2.040927 -0.496997 1.704630 13 6 0 -1.104269 -0.509216 -0.638945 14 6 0 -1.499050 -0.212428 -2.047816 15 1 0 -2.470284 -0.653854 -2.298496 16 1 0 -1.557845 0.869081 -2.233477 17 1 0 -0.770831 -0.611416 -2.777879 18 1 0 -1.436214 -1.440952 -0.185733 19 1 0 -0.074875 1.312790 -0.241619 20 1 0 0.979112 -0.078835 -0.330616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518299 0.000000 3 C 2.541854 1.399094 0.000000 4 C 3.829562 2.433352 1.396600 0.000000 5 C 4.334799 2.816537 2.418227 1.394431 0.000000 6 C 3.823138 2.432451 2.782194 2.411095 1.396992 7 C 2.536363 1.402216 2.405321 2.784221 2.419333 8 H 2.727842 2.153637 3.391186 3.871716 3.403556 9 H 4.687227 3.413415 3.869318 3.398230 2.157412 10 H 5.421607 3.903349 3.404807 2.157235 1.086812 11 H 4.694972 3.413464 2.154043 1.087072 2.155983 12 H 2.740132 2.152278 1.088009 2.153695 3.401464 13 C 1.499268 2.536644 3.668606 4.838446 5.140796 14 C 2.611468 3.916410 5.046847 6.277132 6.584183 15 H 3.517926 4.641088 5.822265 6.959398 7.124192 16 H 2.824710 4.161135 5.356982 6.584632 6.840720 17 H 3.048866 4.465032 5.394882 6.708174 7.205557 18 H 2.225929 2.746968 3.736323 4.739585 4.961242 19 H 1.102569 2.154173 3.192482 4.404910 4.811885 20 H 1.106031 2.144255 2.599510 3.994314 4.806240 6 7 8 9 10 6 C 0.000000 7 C 1.393947 0.000000 8 H 2.153072 1.087502 0.000000 9 H 1.087144 2.151617 2.475218 0.000000 10 H 2.159215 3.404953 4.301620 2.488775 0.000000 11 H 3.399156 3.871265 4.958760 4.300665 2.488125 12 H 3.870194 3.392814 4.291510 4.957324 4.300221 13 C 4.403613 3.077890 2.871541 5.085608 6.195414 14 C 5.765443 4.399408 3.968141 6.356647 7.642052 15 H 6.197782 4.892261 4.310507 6.655709 8.140377 16 H 5.953034 4.564078 4.032561 6.495864 7.900072 17 H 6.542206 5.190946 4.911176 7.230475 8.276624 18 H 4.262895 3.114418 2.986744 4.896813 5.953152 19 H 4.194183 2.899621 2.888676 4.963962 5.877103 20 H 4.576327 3.428813 3.787408 5.536786 5.872208 11 12 13 14 15 11 H 0.000000 12 H 2.474876 0.000000 13 C 5.745191 3.922340 0.000000 14 C 7.167083 5.166553 1.492934 0.000000 15 H 7.882642 6.033295 2.154304 1.095898 0.000000 16 H 7.502955 5.506906 2.155914 1.098904 1.776543 17 H 7.494427 5.292632 2.167179 1.105660 1.766281 18 H 5.621917 4.068787 1.087989 2.231720 2.480442 19 H 5.278441 3.397032 2.130076 2.759876 3.719734 20 H 4.662764 2.333353 2.149598 3.017931 4.012671 16 17 18 19 20 16 H 0.000000 17 H 1.762849 0.000000 18 H 3.089386 2.801800 0.000000 19 H 2.522613 3.258763 3.072370 0.000000 20 H 3.309920 3.055329 2.776716 1.747978 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 -1.366445 -0.605770 -0.445042 2 6 0 0.098078 -0.273177 -0.221918 3 6 0 1.042799 -1.280049 0.004302 4 6 0 2.390859 -0.971236 0.198882 5 6 0 2.814904 0.356873 0.171495 6 6 0 1.881778 1.372016 -0.052880 7 6 0 0.537446 1.058204 -0.246222 8 1 0 -0.185211 1.852884 -0.416254 9 1 0 2.202389 2.410529 -0.076991 10 1 0 3.863068 0.600622 0.323482 11 1 0 3.107565 -1.769478 0.374581 12 1 0 0.719481 -2.318649 0.027484 13 6 0 -2.313240 0.132078 0.453270 14 6 0 -3.768132 0.239244 0.136007 15 1 0 -4.256323 1.020334 0.729776 16 1 0 -3.936270 0.463395 -0.926572 17 1 0 -4.310381 -0.702024 0.342079 18 1 0 -1.976175 0.371603 1.459618 19 1 0 -1.635345 -0.400776 -1.494485 20 1 0 -1.501082 -1.697541 -0.330096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5265146 0.8643276 0.7554634 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 398.0027835254 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-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 -0.005057 -0.000094 0.001546 Ang= -0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 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) = -349.527746665 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0101 = 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 -0.000146108 -0.000273991 -0.000364114 2 6 -0.000259157 -0.000220773 -0.000278237 3 6 0.000380319 -0.000024010 0.000025428 4 6 0.000251384 -0.000097012 -0.000058940 5 6 -0.000164998 0.000141763 0.000267414 6 6 -0.000121363 -0.000027259 0.000344876 7 6 -0.000232956 0.000183035 -0.000075342 8 1 0.000018825 -0.000056765 -0.000137419 9 1 -0.000021805 -0.000007980 0.000024533 10 1 -0.000016964 -0.000011675 0.000022979 11 1 0.000035170 -0.000005504 -0.000011326 12 1 0.000004115 -0.000116109 -0.000010222 13 6 -0.000703498 0.000258385 0.000460064 14 6 0.000471626 -0.000113206 0.000420226 15 1 -0.000002393 -0.000043097 -0.000038477 16 1 0.000057093 0.000025999 0.000003062 17 1 -0.000058033 0.000040561 -0.000228238 18 1 0.000232256 0.000077725 -0.000102665 19 1 -0.000020335 0.000089362 -0.000174227 20 1 0.000296822 0.000180554 -0.000089372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703498 RMS 0.000204859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429139 RMS 0.000138578 Search for a local minimum. Step number 8 out of a maximum of 105 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 6 7 8 DE= -3.67D-05 DEPred=-3.26D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.5815D+00 4.0946D-01 Trust test= 1.13D+00 RLast= 1.36D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00230 0.00239 0.00735 0.01412 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01784 0.01792 0.01933 0.04398 0.06062 Eigenvalues --- 0.06763 0.06788 0.10067 0.13752 0.14900 Eigenvalues --- 0.15524 0.15969 0.15999 0.16000 0.16000 Eigenvalues --- 0.16057 0.16157 0.16774 0.20002 0.21991 Eigenvalues --- 0.22017 0.22415 0.23513 0.24509 0.28306 Eigenvalues --- 0.28821 0.30979 0.34569 0.34779 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34823 Eigenvalues --- 0.34867 0.35049 0.36098 0.38249 0.40507 Eigenvalues --- 0.41348 0.41787 0.42390 0.47937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.86980052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30293 -0.22465 0.04175 -0.21855 0.09851 Iteration 1 RMS(Cart)= 0.01811175 RMS(Int)= 0.00010564 Iteration 2 RMS(Cart)= 0.00019035 RMS(Int)= 0.00005716 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86917 0.00013 -0.00145 0.00072 -0.00073 2.86844 R2 2.83321 -0.00036 0.00186 -0.00176 0.00010 2.83331 R3 2.08355 0.00013 -0.00051 0.00062 0.00011 2.08366 R4 2.09010 0.00024 -0.00108 0.00128 0.00019 2.09029 R5 2.64391 0.00040 -0.00126 0.00103 -0.00023 2.64368 R6 2.64980 0.00030 0.00077 -0.00015 0.00062 2.65042 R7 2.63919 0.00017 0.00099 -0.00051 0.00048 2.63967 R8 2.05604 0.00003 -0.00000 0.00004 0.00004 2.05607 R9 2.63509 0.00043 -0.00074 0.00072 -0.00002 2.63507 R10 2.05427 0.00003 -0.00001 0.00002 0.00001 2.05428 R11 2.63993 0.00015 0.00097 -0.00047 0.00050 2.64043 R12 2.05378 0.00002 0.00004 -0.00002 0.00002 2.05380 R13 2.63418 0.00042 -0.00088 0.00081 -0.00007 2.63411 R14 2.05440 0.00003 0.00002 0.00000 0.00002 2.05442 R15 2.05508 0.00004 0.00017 -0.00002 0.00014 2.05522 R16 2.82124 -0.00029 0.00096 -0.00121 -0.00025 2.82099 R17 2.05600 -0.00018 0.00054 -0.00070 -0.00016 2.05584 R18 2.07095 0.00003 -0.00040 0.00036 -0.00003 2.07091 R19 2.07663 0.00002 -0.00019 0.00021 0.00002 2.07665 R20 2.08940 0.00010 -0.00067 0.00072 0.00005 2.08945 A1 1.99685 -0.00031 -0.00317 0.00107 -0.00211 1.99474 A2 1.91176 0.00021 0.00042 0.00066 0.00106 1.91282 A3 1.89481 0.00005 0.00334 -0.00148 0.00183 1.89664 A4 1.90158 -0.00005 -0.00005 -0.00066 -0.00071 1.90087 A5 1.92480 0.00025 -0.00261 0.00291 0.00031 1.92510 A6 1.82633 -0.00014 0.00267 -0.00285 -0.00019 1.82614 A7 2.11465 0.00003 0.00195 -0.00055 0.00140 2.11605 A8 2.10329 -0.00002 -0.00233 0.00086 -0.00148 2.10181 A9 2.06523 -0.00001 0.00041 -0.00031 0.00010 2.06532 A10 2.11200 -0.00004 -0.00017 0.00003 -0.00014 2.11186 A11 2.08262 0.00004 0.00023 0.00003 0.00025 2.08287 A12 2.08857 0.00000 -0.00006 -0.00005 -0.00011 2.08845 A13 2.09601 0.00005 -0.00010 0.00018 0.00009 2.09609 A14 2.09040 -0.00005 -0.00019 -0.00016 -0.00036 2.09004 A15 2.09678 0.00000 0.00030 -0.00002 0.00027 2.09705 A16 2.08533 0.00001 0.00015 -0.00007 0.00007 2.08541 A17 2.09919 0.00001 0.00023 -0.00002 0.00021 2.09940 A18 2.09866 -0.00002 -0.00037 0.00009 -0.00028 2.09838 A19 2.09771 -0.00004 -0.00014 -0.00003 -0.00017 2.09754 A20 2.09524 0.00001 -0.00031 0.00013 -0.00018 2.09507 A21 2.09023 0.00003 0.00045 -0.00010 0.00034 2.09058 A22 2.11009 0.00002 -0.00014 0.00019 0.00005 2.11015 A23 2.08096 -0.00015 0.00064 -0.00108 -0.00045 2.08051 A24 2.09213 0.00013 -0.00050 0.00089 0.00039 2.09252 A25 2.12165 -0.00042 -0.00323 -0.00002 -0.00295 2.11870 A26 2.05659 0.00013 0.00017 -0.00054 -0.00005 2.05654 A27 2.07450 0.00025 -0.00032 0.00030 0.00027 2.07477 A28 1.94996 -0.00002 -0.00079 0.00083 0.00004 1.94999 A29 1.94898 -0.00009 0.00031 -0.00050 -0.00019 1.94879 A30 1.95759 0.00032 -0.00358 0.00361 0.00002 1.95761 A31 1.88637 0.00004 0.00024 -0.00025 -0.00001 1.88636 A32 1.86222 -0.00014 0.00236 -0.00216 0.00020 1.86242 A33 1.85337 -0.00012 0.00177 -0.00183 -0.00006 1.85331 D1 2.21804 0.00008 -0.02891 0.00141 -0.02751 2.19052 D2 -0.93029 0.00005 -0.02624 0.00109 -0.02516 -0.95545 D3 -1.92452 -0.00004 -0.03096 0.00182 -0.02914 -1.95366 D4 1.21034 -0.00007 -0.02828 0.00150 -0.02679 1.18355 D5 0.06007 -0.00006 -0.02586 -0.00200 -0.02783 0.03224 D6 -3.08826 -0.00010 -0.02318 -0.00232 -0.02548 -3.11374 D7 2.83274 0.00008 0.01752 0.00240 0.01988 2.85262 D8 -0.57456 -0.00005 0.00723 0.00133 0.00857 -0.56599 D9 0.68660 0.00006 0.01927 0.00128 0.02053 0.70713 D10 -2.72070 -0.00007 0.00899 0.00022 0.00922 -2.71148 D11 -1.30865 0.00012 0.01751 0.00348 0.02099 -1.28766 D12 1.56723 -0.00002 0.00723 0.00242 0.00968 1.57691 D13 3.13286 -0.00006 0.00476 -0.00366 0.00114 3.13400 D14 -0.00769 -0.00009 0.00532 -0.00471 0.00064 -0.00705 D15 -0.00214 -0.00003 0.00219 -0.00335 -0.00116 -0.00330 D16 3.14049 -0.00005 0.00275 -0.00440 -0.00165 3.13884 D17 -3.13268 0.00005 -0.00398 0.00290 -0.00105 -3.13373 D18 0.01150 0.00006 -0.00408 0.00347 -0.00059 0.01091 D19 0.00236 0.00002 -0.00134 0.00259 0.00124 0.00360 D20 -3.13664 0.00003 -0.00144 0.00315 0.00170 -3.13494 D21 0.00149 0.00000 -0.00160 0.00146 -0.00013 0.00136 D22 3.13997 0.00000 -0.00052 0.00079 0.00028 3.14025 D23 -3.14114 0.00003 -0.00217 0.00251 0.00036 -3.14078 D24 -0.00266 0.00003 -0.00108 0.00185 0.00077 -0.00189 D25 -0.00101 0.00003 0.00011 0.00126 0.00137 0.00036 D26 3.14059 -0.00001 0.00154 -0.00165 -0.00011 3.14048 D27 -3.13947 0.00003 -0.00097 0.00193 0.00096 -3.13852 D28 0.00212 -0.00001 0.00045 -0.00098 -0.00052 0.00160 D29 0.00123 -0.00004 0.00073 -0.00201 -0.00129 -0.00006 D30 -3.14063 -0.00003 0.00169 -0.00269 -0.00100 3.14156 D31 -3.14036 0.00000 -0.00070 0.00089 0.00019 -3.14017 D32 0.00096 0.00001 0.00026 0.00022 0.00048 0.00144 D33 -0.00194 0.00001 -0.00010 0.00007 -0.00002 -0.00197 D34 3.13704 -0.00000 -0.00000 -0.00050 -0.00049 3.13655 D35 3.13992 0.00001 -0.00105 0.00074 -0.00032 3.13960 D36 -0.00428 -0.00001 -0.00096 0.00017 -0.00078 -0.00506 D37 -2.87206 -0.00005 -0.00464 0.00021 -0.00448 -2.87654 D38 -0.75699 -0.00008 -0.00467 0.00012 -0.00459 -0.76159 D39 1.32107 -0.00008 -0.00464 -0.00010 -0.00478 1.31629 D40 0.53789 0.00010 0.00555 0.00141 0.00700 0.54489 D41 2.65295 0.00007 0.00552 0.00132 0.00688 2.65984 D42 -1.55217 0.00007 0.00555 0.00110 0.00670 -1.54547 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.068209 0.001800 NO RMS Displacement 0.018131 0.001200 NO Predicted change in Energy=-8.799261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017689 0.267473 0.047036 2 6 0 -0.016439 0.141304 1.559694 3 6 0 1.127178 -0.270142 2.252501 4 6 0 1.125439 -0.375873 3.645348 5 6 0 -0.027373 -0.071289 4.368297 6 6 0 -1.177143 0.338908 3.688529 7 6 0 -1.169992 0.442352 2.298482 8 1 0 -2.068968 0.757569 1.773785 9 1 0 -2.080917 0.578579 4.243197 10 1 0 -0.032474 -0.153482 5.451997 11 1 0 2.025182 -0.698817 4.162946 12 1 0 2.030401 -0.510302 1.695442 13 6 0 -1.104482 -0.507665 -0.635613 14 6 0 -1.489991 -0.225666 -2.049941 15 1 0 -2.454104 -0.679503 -2.305815 16 1 0 -1.558960 0.853779 -2.243983 17 1 0 -0.750911 -0.621793 -2.770630 18 1 0 -1.424518 -1.442416 -0.180247 19 1 0 -0.104915 1.329742 -0.235386 20 1 0 0.972952 -0.042740 -0.334972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517912 0.000000 3 C 2.542406 1.398974 0.000000 4 C 3.829946 2.433374 1.396855 0.000000 5 C 4.334530 2.816659 2.418496 1.394418 0.000000 6 C 3.822291 2.432739 2.782627 2.411360 1.397254 7 C 2.535231 1.402542 2.405567 2.784339 2.419409 8 H 2.725730 2.153717 3.391269 3.871908 3.403911 9 H 4.686306 3.413864 3.869763 3.398399 2.157550 10 H 5.421350 3.903483 3.405169 2.157360 1.086825 11 H 4.695504 3.413347 2.154060 1.087078 2.156140 12 H 2.741688 2.152341 1.088028 2.153871 3.401665 13 C 1.499322 2.534635 3.657585 4.828721 5.137091 14 C 2.609247 3.916055 5.036125 6.268919 6.584593 15 H 3.516928 4.643069 5.811316 6.951377 7.127602 16 H 2.822771 4.165927 5.356948 6.588039 6.850092 17 H 3.044281 4.457967 5.374265 6.689240 7.196585 18 H 2.225881 2.741943 3.715325 4.719636 4.951894 19 H 1.102627 2.154652 3.204257 4.413953 4.812774 20 H 1.106134 2.145350 2.602021 3.997146 4.808556 6 7 8 9 10 6 C 0.000000 7 C 1.393909 0.000000 8 H 2.153340 1.087578 0.000000 9 H 1.087155 2.151803 2.475919 0.000000 10 H 2.159291 3.404941 4.301926 2.488620 0.000000 11 H 3.399534 3.871386 4.958953 4.300956 2.488572 12 H 3.870645 3.393188 4.291674 4.957787 4.300521 13 C 4.406832 3.084759 2.887256 5.092753 6.191417 14 C 5.774656 4.411058 3.990344 6.371780 7.642555 15 H 6.212885 4.909893 4.342423 6.679191 8.143994 16 H 5.967040 4.577614 4.051151 6.513960 7.910300 17 H 6.544108 5.196531 4.928653 7.239031 8.267228 18 H 4.266349 3.124297 3.012223 4.907355 5.943174 19 H 4.186709 2.888310 2.867343 4.952427 5.878055 20 H 4.577895 3.429666 3.786902 5.538211 5.874705 11 12 13 14 15 11 H 0.000000 12 H 2.474700 0.000000 13 C 5.732147 3.906574 0.000000 14 C 7.154039 5.148017 1.492804 0.000000 15 H 7.868242 6.012443 2.154200 1.095880 0.000000 16 H 7.503690 5.501209 2.155675 1.098914 1.776531 17 H 7.469076 5.262502 2.167103 1.105689 1.766423 18 H 5.596132 4.040237 1.087906 2.231708 2.481959 19 H 5.291284 3.416641 2.129644 2.762307 3.720542 20 H 4.665714 2.336535 2.149947 3.006771 4.004298 16 17 18 19 20 16 H 0.000000 17 H 1.762842 0.000000 18 H 3.090241 2.799509 0.000000 19 H 2.524926 3.263934 3.070709 0.000000 20 H 3.295246 3.039644 2.780448 1.747977 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 -1.368124 -0.586870 -0.463895 2 6 0 0.097286 -0.266247 -0.231880 3 6 0 1.033641 -1.279280 0.000780 4 6 0 2.382542 -0.979172 0.204750 5 6 0 2.815511 0.346097 0.180249 6 6 0 1.890307 1.367728 -0.049068 7 6 0 0.545364 1.062647 -0.251640 8 1 0 -0.171567 1.861873 -0.425059 9 1 0 2.218016 2.404103 -0.070013 10 1 0 3.864124 0.583176 0.339600 11 1 0 3.092579 -1.782334 0.385075 12 1 0 0.703468 -2.315781 0.022137 13 6 0 -2.309805 0.132587 0.454575 14 6 0 -3.768028 0.232002 0.150987 15 1 0 -4.258305 0.998240 0.762100 16 1 0 -3.946687 0.473054 -0.906173 17 1 0 -4.300118 -0.717669 0.344779 18 1 0 -1.967166 0.351267 1.463692 19 1 0 -1.637353 -0.352249 -1.507089 20 1 0 -1.509156 -1.680624 -0.378192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5216055 0.8640597 0.7563447 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 398.0139431163 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-1704971/147302/Gau-2844057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003481 -0.000027 0.000976 Ang= -0.41 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) = -349.527756320 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0101 = 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 -0.000171135 -0.000292530 -0.000299797 2 6 -0.000383790 -0.000078634 -0.000104358 3 6 0.000371338 -0.000024904 0.000106682 4 6 0.000224499 -0.000066545 -0.000153752 5 6 -0.000262197 0.000058757 0.000161002 6 6 0.000011247 -0.000038034 0.000347332 7 6 -0.000092995 0.000126947 -0.000130131 8 1 0.000038957 -0.000015798 -0.000070982 9 1 -0.000019777 -0.000004235 0.000000921 10 1 0.000015093 0.000012849 0.000013645 11 1 0.000015032 0.000002676 0.000015027 12 1 -0.000003888 -0.000049186 -0.000011486 13 6 -0.000363464 0.000176176 0.000206603 14 6 0.000257674 -0.000087651 0.000348345 15 1 -0.000014994 -0.000038393 -0.000071639 16 1 0.000043323 0.000019033 -0.000000253 17 1 -0.000051651 0.000022842 -0.000188230 18 1 0.000130190 0.000063574 -0.000070515 19 1 0.000027618 0.000087517 -0.000082338 20 1 0.000228921 0.000125542 -0.000016077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383790 RMS 0.000154319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362111 RMS 0.000092205 Search for a local minimum. Step number 9 out of a maximum of 105 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 6 7 8 9 DE= -9.65D-06 DEPred=-8.80D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 3.5815D+00 2.3508D-01 Trust test= 1.10D+00 RLast= 7.84D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00225 0.00240 0.00677 0.01441 Eigenvalues --- 0.01764 0.01765 0.01765 0.01766 0.01770 Eigenvalues --- 0.01782 0.01799 0.01941 0.04398 0.06068 Eigenvalues --- 0.06757 0.06788 0.10301 0.13694 0.14972 Eigenvalues --- 0.15490 0.15977 0.15999 0.16000 0.16001 Eigenvalues --- 0.16070 0.16157 0.16609 0.19346 0.21991 Eigenvalues --- 0.22008 0.22510 0.23606 0.24612 0.28257 Eigenvalues --- 0.28692 0.31448 0.34564 0.34779 0.34812 Eigenvalues --- 0.34813 0.34813 0.34814 0.34815 0.34824 Eigenvalues --- 0.34838 0.35107 0.36184 0.38256 0.40629 Eigenvalues --- 0.41786 0.41934 0.42395 0.44637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.70933569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55984 -0.50835 -0.15283 0.13686 -0.07837 RFO-DIIS coefs: 0.04285 Iteration 1 RMS(Cart)= 0.00671575 RMS(Int)= 0.00002664 Iteration 2 RMS(Cart)= 0.00002613 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86844 0.00018 -0.00037 0.00045 0.00008 2.86852 R2 2.83331 -0.00018 -0.00025 0.00001 -0.00025 2.83306 R3 2.08366 0.00010 0.00004 0.00023 0.00027 2.08393 R4 2.09029 0.00018 0.00011 0.00039 0.00051 2.09080 R5 2.64368 0.00036 0.00003 0.00062 0.00065 2.64433 R6 2.65042 0.00012 0.00039 -0.00021 0.00018 2.65060 R7 2.63967 0.00004 0.00032 -0.00024 0.00008 2.63975 R8 2.05607 0.00001 0.00006 -0.00002 0.00004 2.05611 R9 2.63507 0.00033 0.00022 0.00040 0.00062 2.63569 R10 2.05428 0.00002 0.00002 0.00002 0.00004 2.05432 R11 2.64043 0.00002 0.00032 -0.00026 0.00007 2.64049 R12 2.05380 0.00001 0.00003 -0.00001 0.00002 2.05383 R13 2.63411 0.00034 0.00016 0.00043 0.00059 2.63470 R14 2.05442 0.00002 0.00004 -0.00001 0.00003 2.05445 R15 2.05522 -0.00000 0.00009 -0.00005 0.00005 2.05527 R16 2.82099 -0.00016 -0.00033 -0.00004 -0.00037 2.82062 R17 2.05584 -0.00012 0.00001 -0.00020 -0.00019 2.05565 R18 2.07091 0.00005 -0.00007 0.00020 0.00013 2.07105 R19 2.07665 0.00002 -0.00003 0.00006 0.00003 2.07668 R20 2.08945 0.00008 -0.00002 0.00024 0.00022 2.08967 A1 1.99474 -0.00006 -0.00097 0.00063 -0.00034 1.99440 A2 1.91282 0.00006 0.00052 -0.00045 0.00007 1.91289 A3 1.89664 -0.00005 0.00130 -0.00099 0.00030 1.89695 A4 1.90087 -0.00003 -0.00039 0.00025 -0.00014 1.90072 A5 1.92510 0.00016 -0.00022 0.00125 0.00103 1.92613 A6 1.82614 -0.00008 -0.00015 -0.00082 -0.00098 1.82516 A7 2.11605 -0.00010 0.00030 -0.00047 -0.00016 2.11589 A8 2.10181 0.00011 -0.00040 0.00045 0.00006 2.10187 A9 2.06532 -0.00001 0.00007 0.00002 0.00010 2.06542 A10 2.11186 -0.00003 -0.00009 -0.00008 -0.00017 2.11168 A11 2.08287 0.00001 0.00016 -0.00003 0.00013 2.08300 A12 2.08845 0.00002 -0.00006 0.00011 0.00005 2.08850 A13 2.09609 0.00003 0.00007 0.00003 0.00009 2.09618 A14 2.09004 -0.00001 -0.00023 0.00015 -0.00007 2.08997 A15 2.09705 -0.00002 0.00016 -0.00018 -0.00002 2.09703 A16 2.08541 0.00001 0.00001 0.00005 0.00006 2.08547 A17 2.09940 -0.00002 0.00014 -0.00019 -0.00005 2.09935 A18 2.09838 0.00000 -0.00015 0.00014 -0.00001 2.09836 A19 2.09754 -0.00002 -0.00009 -0.00000 -0.00009 2.09744 A20 2.09507 0.00002 -0.00008 0.00016 0.00008 2.09514 A21 2.09058 -0.00000 0.00017 -0.00016 0.00002 2.09060 A22 2.11015 0.00001 0.00003 -0.00001 0.00002 2.11016 A23 2.08051 -0.00009 -0.00024 -0.00030 -0.00054 2.07997 A24 2.09252 0.00008 0.00020 0.00032 0.00052 2.09304 A25 2.11870 -0.00019 -0.00245 0.00025 -0.00207 2.11663 A26 2.05654 0.00006 -0.00012 -0.00015 -0.00014 2.05641 A27 2.07477 0.00011 -0.00009 -0.00007 -0.00004 2.07473 A28 1.94999 0.00004 -0.00020 0.00065 0.00045 1.95045 A29 1.94879 -0.00008 -0.00006 -0.00034 -0.00040 1.94839 A30 1.95761 0.00025 -0.00028 0.00130 0.00101 1.95862 A31 1.88636 0.00001 0.00008 -0.00013 -0.00005 1.88631 A32 1.86242 -0.00014 0.00031 -0.00094 -0.00063 1.86179 A33 1.85331 -0.00010 0.00020 -0.00067 -0.00047 1.85284 D1 2.19052 0.00006 -0.00733 0.00020 -0.00713 2.18339 D2 -0.95545 0.00002 -0.00804 0.00027 -0.00778 -0.96323 D3 -1.95366 0.00003 -0.00814 0.00063 -0.00751 -1.96117 D4 1.18355 -0.00001 -0.00886 0.00070 -0.00815 1.17539 D5 0.03224 -0.00006 -0.00736 -0.00111 -0.00847 0.02377 D6 -3.11374 -0.00010 -0.00807 -0.00104 -0.00911 -3.12285 D7 2.85262 0.00004 0.01039 -0.00007 0.01031 2.86293 D8 -0.56599 -0.00003 0.00122 0.00007 0.00130 -0.56469 D9 0.70713 0.00003 0.01069 -0.00012 0.01057 0.71769 D10 -2.71148 -0.00004 0.00152 0.00003 0.00156 -2.70993 D11 -1.28766 0.00005 0.01121 0.00005 0.01126 -1.27640 D12 1.57691 -0.00001 0.00204 0.00019 0.00225 1.57916 D13 3.13400 -0.00003 -0.00043 0.00039 -0.00004 3.13396 D14 -0.00705 -0.00005 -0.00111 0.00025 -0.00087 -0.00792 D15 -0.00330 0.00001 0.00026 0.00033 0.00059 -0.00271 D16 3.13884 -0.00001 -0.00042 0.00018 -0.00024 3.13860 D17 -3.13373 0.00002 0.00046 -0.00055 -0.00009 -3.13382 D18 0.01091 0.00003 0.00055 -0.00033 0.00021 0.01113 D19 0.00360 -0.00001 -0.00024 -0.00048 -0.00072 0.00289 D20 -3.13494 -0.00001 -0.00015 -0.00027 -0.00041 -3.13535 D21 0.00136 -0.00000 -0.00058 0.00033 -0.00025 0.00111 D22 3.14025 0.00000 -0.00018 0.00045 0.00027 3.14051 D23 -3.14078 0.00001 0.00010 0.00048 0.00058 -3.14020 D24 -0.00189 0.00002 0.00050 0.00060 0.00110 -0.00080 D25 0.00036 0.00000 0.00086 -0.00084 0.00002 0.00039 D26 3.14048 0.00001 0.00022 0.00055 0.00077 3.14125 D27 -3.13852 -0.00000 0.00046 -0.00095 -0.00050 -3.13901 D28 0.00160 0.00000 -0.00018 0.00043 0.00025 0.00185 D29 -0.00006 -0.00001 -0.00083 0.00068 -0.00015 -0.00021 D30 3.14156 -0.00000 -0.00022 0.00038 0.00016 -3.14147 D31 -3.14017 -0.00001 -0.00019 -0.00070 -0.00090 -3.14107 D32 0.00144 -0.00001 0.00042 -0.00101 -0.00059 0.00086 D33 -0.00197 0.00001 0.00053 -0.00002 0.00051 -0.00146 D34 3.13655 0.00001 0.00044 -0.00024 0.00020 3.13675 D35 3.13960 0.00001 -0.00008 0.00028 0.00020 3.13980 D36 -0.00506 0.00000 -0.00018 0.00006 -0.00011 -0.00517 D37 -2.87654 -0.00002 -0.00250 0.00073 -0.00179 -2.87833 D38 -0.76159 -0.00004 -0.00258 0.00079 -0.00182 -0.76340 D39 1.31629 -0.00004 -0.00256 0.00058 -0.00200 1.31429 D40 0.54489 0.00005 0.00671 0.00060 0.00733 0.55221 D41 2.65984 0.00004 0.00663 0.00066 0.00730 2.66714 D42 -1.54547 0.00003 0.00665 0.00045 0.00712 -1.53836 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.022091 0.001800 NO RMS Displacement 0.006721 0.001200 NO Predicted change in Energy=-2.784506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023256 0.272687 0.047872 2 6 0 -0.019622 0.143777 1.560338 3 6 0 1.124554 -0.272004 2.250323 4 6 0 1.125031 -0.380197 3.643023 5 6 0 -0.025802 -0.073551 4.368881 6 6 0 -1.175763 0.341142 3.692097 7 6 0 -1.170868 0.447221 2.301924 8 1 0 -2.069617 0.766061 1.778980 9 1 0 -2.077767 0.582544 4.248922 10 1 0 -0.028812 -0.157006 5.452505 11 1 0 2.024984 -0.706180 4.158396 12 1 0 2.025905 -0.514276 1.691111 13 6 0 -1.107428 -0.506210 -0.634379 14 6 0 -1.485213 -0.230248 -2.051773 15 1 0 -2.447499 -0.685827 -2.311695 16 1 0 -1.553967 0.848451 -2.250092 17 1 0 -0.742188 -0.628045 -2.767647 18 1 0 -1.423285 -1.442414 -0.179321 19 1 0 -0.116012 1.335145 -0.232624 20 1 0 0.968902 -0.031050 -0.336176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517954 0.000000 3 C 2.542626 1.399318 0.000000 4 C 3.830134 2.433589 1.396896 0.000000 5 C 4.334859 2.816946 2.418882 1.394746 0.000000 6 C 3.822739 2.433108 2.783185 2.411719 1.397289 7 C 2.535395 1.402639 2.406016 2.784658 2.419646 8 H 2.725389 2.153491 3.391529 3.872252 3.404366 9 H 4.686774 3.414230 3.870338 3.398808 2.157640 10 H 5.421690 3.903783 3.405503 2.157636 1.086838 11 H 4.695729 3.413612 2.154072 1.087102 2.156443 12 H 2.742007 2.152746 1.088048 2.153953 3.402086 13 C 1.499191 2.534282 3.654873 4.826584 5.137092 14 C 2.607445 3.916018 5.031963 6.266303 6.586290 15 H 3.516143 4.644940 5.808857 6.950903 7.132292 16 H 2.820500 4.167751 5.355710 6.589037 6.855375 17 H 3.042258 4.455252 5.365773 6.681664 7.193796 18 H 2.225594 2.740928 3.710056 4.715139 4.951049 19 H 1.102769 2.154846 3.207329 4.416246 4.813149 20 H 1.106402 2.145811 2.602357 3.997537 4.809241 6 7 8 9 10 6 C 0.000000 7 C 1.394223 0.000000 8 H 2.153961 1.087602 0.000000 9 H 1.087171 2.152110 2.476764 0.000000 10 H 2.159325 3.405223 4.302525 2.488727 0.000000 11 H 3.399868 3.871730 4.959321 4.301345 2.488853 12 H 3.871223 3.393660 4.291886 4.958381 4.300883 13 C 4.409203 3.087868 2.892885 5.096427 6.191567 14 C 5.780509 4.417290 4.001103 6.380479 7.644649 15 H 6.222339 4.919255 4.357109 6.692322 8.149387 16 H 5.975785 4.585695 4.062770 6.525508 7.916251 17 H 6.546420 5.200050 4.937350 7.244415 8.264484 18 H 4.269686 3.129059 3.021597 4.913058 5.942583 19 H 4.185039 2.885319 2.861290 4.949661 5.878334 20 H 4.578766 3.430296 3.787066 5.539116 5.875383 11 12 13 14 15 11 H 0.000000 12 H 2.474737 0.000000 13 C 5.729108 3.902017 0.000000 14 C 7.149419 5.139825 1.492609 0.000000 15 H 7.865469 6.005267 2.154401 1.095950 0.000000 16 H 7.502965 5.495961 2.155234 1.098931 1.776571 17 H 7.458781 5.249362 2.167736 1.105805 1.766159 18 H 5.590026 4.031981 1.087805 2.231424 2.483637 19 H 5.294519 3.421830 2.129531 2.763054 3.720578 20 H 4.666078 2.336804 2.150778 3.000939 4.000401 16 17 18 19 20 16 H 0.000000 17 H 1.762637 0.000000 18 H 3.090830 2.797592 0.000000 19 H 2.524829 3.266888 3.070283 0.000000 20 H 3.286558 3.032538 2.781925 1.747642 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 -1.369118 -0.578707 -0.469331 2 6 0 0.096849 -0.262664 -0.234296 3 6 0 1.029789 -1.279094 -0.000663 4 6 0 2.379242 -0.983176 0.206042 5 6 0 2.816496 0.341059 0.183102 6 6 0 1.894964 1.365790 -0.047381 7 6 0 0.549194 1.064904 -0.252881 8 1 0 -0.165336 1.866063 -0.427434 9 1 0 2.225964 2.401156 -0.067272 10 1 0 3.865682 0.574672 0.343881 11 1 0 3.086537 -1.788690 0.386797 12 1 0 0.696293 -2.314565 0.020033 13 6 0 -2.309309 0.135614 0.454444 14 6 0 -3.768760 0.227633 0.155413 15 1 0 -4.261991 0.989448 0.769798 16 1 0 -3.951433 0.470491 -0.900665 17 1 0 -4.295935 -0.725205 0.347743 18 1 0 -1.965789 0.346825 1.464743 19 1 0 -1.637693 -0.335177 -1.510801 20 1 0 -1.512381 -1.673172 -0.393520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5216405 0.8636161 0.7563447 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 397.9818597164 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-1704971/147302/Gau-2844057.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001220 0.000013 0.000443 Ang= -0.15 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) = -349.527759497 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0101 = 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 -0.000053184 -0.000125063 -0.000115009 2 6 -0.000148640 -0.000002684 0.000040456 3 6 0.000098128 -0.000035761 0.000093037 4 6 0.000057719 0.000005415 -0.000098964 5 6 -0.000113375 0.000064581 -0.000000036 6 6 0.000069563 -0.000027629 0.000123397 7 6 0.000020316 0.000010251 -0.000055290 8 1 0.000017129 -0.000010042 -0.000002635 9 1 -0.000006017 -0.000004124 -0.000008875 10 1 0.000011558 -0.000013900 -0.000001501 11 1 -0.000010080 -0.000004157 0.000017755 12 1 -0.000017644 -0.000006839 -0.000006293 13 6 -0.000038629 0.000090149 0.000006861 14 6 0.000050912 -0.000024340 0.000119971 15 1 -0.000009700 -0.000013328 -0.000029813 16 1 0.000010553 0.000005314 -0.000000370 17 1 -0.000016652 -0.000000536 -0.000052054 18 1 0.000037171 0.000021524 -0.000011836 19 1 -0.000002585 0.000032171 -0.000034031 20 1 0.000043457 0.000038999 0.000015230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148640 RMS 0.000053328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103333 RMS 0.000028193 Search for a local minimum. Step number 10 out of a maximum of 105 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 6 7 8 9 10 DE= -3.18D-06 DEPred=-2.78D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 3.5815D+00 9.1388D-02 Trust test= 1.14D+00 RLast= 3.05D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00223 0.00240 0.00668 0.01465 Eigenvalues --- 0.01761 0.01764 0.01765 0.01766 0.01768 Eigenvalues --- 0.01783 0.01811 0.01961 0.04369 0.05904 Eigenvalues --- 0.06753 0.06784 0.10149 0.13522 0.14746 Eigenvalues --- 0.15453 0.15786 0.15997 0.16000 0.16000 Eigenvalues --- 0.16027 0.16194 0.16317 0.19650 0.21989 Eigenvalues --- 0.22003 0.22474 0.23576 0.24219 0.28113 Eigenvalues --- 0.28566 0.31058 0.34389 0.34771 0.34789 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34823 Eigenvalues --- 0.34836 0.35077 0.35872 0.38265 0.39141 Eigenvalues --- 0.41116 0.41786 0.42231 0.45330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.43660766D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10184 0.01950 -0.17752 0.01299 0.06778 RFO-DIIS coefs: -0.04331 0.01872 Iteration 1 RMS(Cart)= 0.00070599 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86852 0.00010 0.00013 0.00014 0.00027 2.86878 R2 2.83306 -0.00008 -0.00030 -0.00004 -0.00034 2.83272 R3 2.08393 0.00004 0.00012 0.00003 0.00014 2.08407 R4 2.09080 0.00002 0.00012 -0.00001 0.00011 2.09091 R5 2.64433 0.00009 0.00022 0.00005 0.00027 2.64460 R6 2.65060 -0.00003 0.00004 -0.00019 -0.00015 2.65045 R7 2.63975 -0.00005 -0.00002 -0.00015 -0.00017 2.63958 R8 2.05611 -0.00001 0.00001 -0.00004 -0.00003 2.05608 R9 2.63569 0.00006 0.00023 -0.00005 0.00017 2.63586 R10 2.05432 0.00000 0.00001 -0.00001 0.00000 2.05433 R11 2.64049 -0.00007 -0.00002 -0.00020 -0.00022 2.64027 R12 2.05383 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R13 2.63470 0.00008 0.00019 -0.00000 0.00019 2.63489 R14 2.05445 -0.00000 0.00001 -0.00002 -0.00000 2.05445 R15 2.05527 -0.00002 0.00002 -0.00004 -0.00003 2.05524 R16 2.82062 -0.00005 -0.00026 0.00002 -0.00024 2.82038 R17 2.05565 -0.00003 0.00001 -0.00008 -0.00007 2.05559 R18 2.07105 0.00002 0.00002 0.00006 0.00008 2.07112 R19 2.07668 0.00000 0.00004 -0.00001 0.00002 2.07670 R20 2.08967 0.00002 0.00004 0.00006 0.00010 2.08977 A1 1.99440 0.00002 0.00004 0.00017 0.00021 1.99460 A2 1.91289 0.00001 -0.00016 0.00010 -0.00006 1.91282 A3 1.89695 -0.00003 0.00019 -0.00041 -0.00022 1.89673 A4 1.90072 -0.00003 -0.00010 -0.00002 -0.00012 1.90060 A5 1.92613 0.00004 0.00032 0.00018 0.00050 1.92663 A6 1.82516 -0.00001 -0.00031 -0.00004 -0.00035 1.82481 A7 2.11589 -0.00004 -0.00021 -0.00002 -0.00023 2.11566 A8 2.10187 0.00006 0.00019 0.00005 0.00024 2.10211 A9 2.06542 -0.00002 0.00000 -0.00003 -0.00002 2.06540 A10 2.11168 -0.00000 -0.00004 0.00001 -0.00003 2.11165 A11 2.08300 -0.00001 0.00002 -0.00009 -0.00007 2.08293 A12 2.08850 0.00001 0.00002 0.00008 0.00010 2.08860 A13 2.09618 0.00001 0.00004 -0.00001 0.00002 2.09621 A14 2.08997 0.00002 -0.00001 0.00015 0.00014 2.09011 A15 2.09703 -0.00003 -0.00003 -0.00013 -0.00016 2.09687 A16 2.08547 0.00001 0.00000 0.00001 0.00002 2.08549 A17 2.09935 -0.00002 -0.00002 -0.00010 -0.00013 2.09923 A18 2.09836 0.00001 0.00002 0.00009 0.00011 2.09847 A19 2.09744 -0.00000 -0.00003 0.00002 -0.00001 2.09744 A20 2.09514 0.00001 0.00005 0.00006 0.00011 2.09525 A21 2.09060 -0.00001 -0.00002 -0.00008 -0.00010 2.09050 A22 2.11016 0.00001 0.00002 -0.00000 0.00002 2.11019 A23 2.07997 -0.00002 -0.00018 0.00006 -0.00012 2.07985 A24 2.09304 0.00001 0.00016 -0.00006 0.00010 2.09314 A25 2.11663 -0.00000 -0.00038 0.00024 -0.00007 2.11656 A26 2.05641 -0.00002 -0.00014 -0.00012 -0.00017 2.05623 A27 2.07473 0.00002 0.00003 -0.00011 -0.00001 2.07472 A28 1.95045 0.00002 -0.00001 0.00021 0.00020 1.95064 A29 1.94839 -0.00002 -0.00002 -0.00008 -0.00010 1.94830 A30 1.95862 0.00006 0.00022 0.00022 0.00044 1.95906 A31 1.88631 -0.00000 0.00002 -0.00005 -0.00003 1.88629 A32 1.86179 -0.00005 -0.00011 -0.00025 -0.00036 1.86143 A33 1.85284 -0.00002 -0.00011 -0.00008 -0.00020 1.85265 D1 2.18339 0.00002 0.00049 -0.00022 0.00027 2.18366 D2 -0.96323 0.00001 -0.00027 -0.00003 -0.00030 -0.96353 D3 -1.96117 0.00001 0.00026 -0.00005 0.00021 -1.96096 D4 1.17539 -0.00001 -0.00051 0.00015 -0.00036 1.17504 D5 0.02377 -0.00002 -0.00010 -0.00026 -0.00036 0.02342 D6 -3.12285 -0.00003 -0.00086 -0.00007 -0.00092 -3.12377 D7 2.86293 0.00001 -0.00008 -0.00002 -0.00010 2.86283 D8 -0.56469 -0.00000 -0.00110 0.00002 -0.00107 -0.56576 D9 0.71769 -0.00000 0.00018 -0.00025 -0.00007 0.71762 D10 -2.70993 -0.00001 -0.00084 -0.00021 -0.00105 -2.71097 D11 -1.27640 0.00001 0.00045 -0.00030 0.00015 -1.27626 D12 1.57916 -0.00000 -0.00057 -0.00025 -0.00083 1.57834 D13 3.13396 -0.00002 -0.00082 -0.00005 -0.00087 3.13309 D14 -0.00792 -0.00002 -0.00136 0.00051 -0.00084 -0.00876 D15 -0.00271 -0.00001 -0.00008 -0.00024 -0.00032 -0.00303 D16 3.13860 -0.00001 -0.00061 0.00032 -0.00029 3.13831 D17 -3.13382 0.00002 0.00083 -0.00008 0.00074 -3.13308 D18 0.01113 0.00001 0.00101 -0.00030 0.00071 0.01183 D19 0.00289 0.00000 0.00009 0.00011 0.00019 0.00308 D20 -3.13535 0.00000 0.00027 -0.00011 0.00016 -3.13520 D21 0.00111 0.00000 -0.00020 0.00036 0.00016 0.00127 D22 3.14051 -0.00000 -0.00002 -0.00003 -0.00005 3.14046 D23 -3.14020 0.00000 0.00034 -0.00020 0.00013 -3.14007 D24 -0.00080 -0.00000 0.00052 -0.00059 -0.00008 -0.00087 D25 0.00039 0.00000 0.00047 -0.00034 0.00013 0.00051 D26 3.14125 -0.00001 0.00030 -0.00058 -0.00029 3.14096 D27 -3.13901 0.00001 0.00029 0.00005 0.00034 -3.13867 D28 0.00185 -0.00000 0.00012 -0.00019 -0.00008 0.00177 D29 -0.00021 -0.00001 -0.00046 0.00021 -0.00025 -0.00046 D30 -3.14147 -0.00001 -0.00022 -0.00012 -0.00034 3.14138 D31 -3.14107 0.00000 -0.00029 0.00046 0.00017 -3.14091 D32 0.00086 0.00000 -0.00005 0.00013 0.00008 0.00093 D33 -0.00146 0.00000 0.00019 -0.00010 0.00009 -0.00137 D34 3.13675 0.00000 0.00000 0.00012 0.00012 3.13688 D35 3.13980 0.00000 -0.00006 0.00023 0.00017 3.13997 D36 -0.00517 0.00000 -0.00024 0.00045 0.00021 -0.00496 D37 -2.87833 -0.00000 0.00034 0.00041 0.00074 -2.87759 D38 -0.76340 -0.00000 0.00035 0.00043 0.00078 -0.76263 D39 1.31429 -0.00001 0.00035 0.00043 0.00076 1.31505 D40 0.55221 0.00001 0.00137 0.00037 0.00175 0.55396 D41 2.66714 0.00001 0.00138 0.00039 0.00179 2.66892 D42 -1.53836 0.00001 0.00137 0.00039 0.00177 -1.53659 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-2.546914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023697 0.272253 0.047896 2 6 0 -0.020208 0.143173 1.560489 3 6 0 1.124275 -0.272422 2.250364 4 6 0 1.125183 -0.379845 3.643031 5 6 0 -0.025496 -0.072823 4.369150 6 6 0 -1.175656 0.341285 3.692590 7 6 0 -1.171191 0.446764 2.302270 8 1 0 -2.070066 0.765276 1.779373 9 1 0 -2.077624 0.582677 4.249475 10 1 0 -0.028096 -0.155990 5.452796 11 1 0 2.025176 -0.705696 4.158424 12 1 0 2.025357 -0.515065 1.690910 13 6 0 -1.107557 -0.506398 -0.634738 14 6 0 -1.484960 -0.229976 -2.052011 15 1 0 -2.447541 -0.684804 -2.312329 16 1 0 -1.552903 0.848835 -2.250073 17 1 0 -0.742362 -0.628024 -2.768267 18 1 0 -1.422682 -1.443160 -0.180405 19 1 0 -0.116515 1.334824 -0.232451 20 1 0 0.968840 -0.030864 -0.335827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518095 0.000000 3 C 2.542711 1.399460 0.000000 4 C 3.830164 2.433609 1.396804 0.000000 5 C 4.335011 2.816960 2.418898 1.394838 0.000000 6 C 3.823031 2.433139 2.783223 2.411710 1.397171 7 C 2.535626 1.402558 2.406052 2.784646 2.419624 8 H 2.725567 2.153333 3.391528 3.872227 3.404354 9 H 4.687029 3.414202 3.870374 3.398852 2.157599 10 H 5.421841 3.903796 3.405449 2.157640 1.086836 11 H 4.695818 3.413713 2.154075 1.087104 2.156430 12 H 2.741894 2.152817 1.088032 2.153921 3.402139 13 C 1.499013 2.534421 3.655083 4.827054 5.137873 14 C 2.607131 3.915979 5.031932 6.266483 6.586808 15 H 3.515913 4.645020 5.809139 6.951523 7.133231 16 H 2.819854 4.167432 5.355225 6.588662 6.855402 17 H 3.042656 4.455825 5.366326 6.682370 7.194781 18 H 2.225291 2.741185 3.710290 4.716028 4.952616 19 H 1.102845 2.154981 3.207363 4.416024 4.812951 20 H 1.106459 2.145814 2.602094 3.997192 4.809083 6 7 8 9 10 6 C 0.000000 7 C 1.394322 0.000000 8 H 2.154097 1.087588 0.000000 9 H 1.087169 2.152138 2.476853 0.000000 10 H 2.159283 3.405260 4.302605 2.488811 0.000000 11 H 3.399779 3.871722 4.959299 4.301298 2.488675 12 H 3.871245 3.393640 4.291805 4.958401 4.300860 13 C 4.410098 3.088459 2.893356 5.097317 6.192422 14 C 5.781214 4.417713 4.001547 6.381251 7.645263 15 H 6.223311 4.919760 4.357435 6.693326 8.150492 16 H 5.976216 4.585977 4.063357 6.526123 7.916369 17 H 6.547517 5.200905 4.938129 7.245511 8.265524 18 H 4.271458 3.130293 3.022751 4.914957 5.944294 19 H 4.185074 2.885447 2.861500 4.949680 5.878128 20 H 4.578810 3.430367 3.787197 5.539167 5.875176 11 12 13 14 15 11 H 0.000000 12 H 2.474867 0.000000 13 C 5.729584 3.901776 0.000000 14 C 7.149605 5.139363 1.492483 0.000000 15 H 7.866147 6.005127 2.154460 1.095991 0.000000 16 H 7.502536 5.495044 2.155063 1.098944 1.776599 17 H 7.459514 5.249504 2.167973 1.105856 1.765996 18 H 5.590797 4.031395 1.087770 2.231277 2.484056 19 H 5.294369 3.421845 2.129342 2.762614 3.720009 20 H 4.665783 2.336309 2.151024 3.001011 4.000732 16 17 18 19 20 16 H 0.000000 17 H 1.762559 0.000000 18 H 3.090909 2.797197 0.000000 19 H 2.523924 3.267234 3.070175 0.000000 20 H 3.285939 3.033411 2.781746 1.747509 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 -1.369251 -0.578289 -0.469064 2 6 0 0.096804 -0.262231 -0.233686 3 6 0 1.029651 -1.279029 -0.000439 4 6 0 2.379198 -0.983476 0.205553 5 6 0 2.816819 0.340733 0.182502 6 6 0 1.895506 1.365671 -0.047217 7 6 0 0.549473 1.065141 -0.252185 8 1 0 -0.165000 1.866433 -0.426280 9 1 0 2.226626 2.401001 -0.066892 10 1 0 3.866134 0.573937 0.343021 11 1 0 3.086474 -1.789065 0.386064 12 1 0 0.695794 -2.314364 0.020447 13 6 0 -2.309748 0.135578 0.454463 14 6 0 -3.768957 0.227484 0.154854 15 1 0 -4.262619 0.989557 0.768645 16 1 0 -3.951115 0.469855 -0.901438 17 1 0 -4.296670 -0.725096 0.347281 18 1 0 -1.966814 0.345607 1.465169 19 1 0 -1.637625 -0.334438 -1.510591 20 1 0 -1.512152 -1.672919 -0.394117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5227327 0.8634853 0.7562306 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 397.9747773846 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-1704971/147302/Gau-2844057.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000084 0.000012 0.000029 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -349.527759772 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0101 = 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 0.000016050 -0.000007731 -0.000026365 2 6 -0.000025740 -0.000005273 0.000015972 3 6 0.000021065 0.000000023 0.000021907 4 6 0.000017776 -0.000007915 -0.000027751 5 6 -0.000030942 0.000010923 0.000002357 6 6 0.000008798 -0.000008871 0.000033444 7 6 0.000006927 0.000008510 -0.000026136 8 1 0.000000777 -0.000002011 0.000007551 9 1 -0.000001603 0.000001830 -0.000002460 10 1 0.000006514 -0.000000639 0.000000883 11 1 -0.000003136 0.000001082 0.000006463 12 1 -0.000004137 -0.000000435 -0.000005004 13 6 -0.000012702 0.000016283 0.000003764 14 6 0.000005156 0.000003964 -0.000000823 15 1 -0.000003131 -0.000002191 -0.000002924 16 1 0.000000092 -0.000002680 0.000002275 17 1 -0.000004076 -0.000004325 -0.000002668 18 1 0.000009029 -0.000004200 -0.000003131 19 1 -0.000005539 -0.000000977 -0.000003410 20 1 -0.000001177 0.000004635 0.000006056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033444 RMS 0.000011674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027936 RMS 0.000005966 Search for a local minimum. Step number 11 out of a maximum of 105 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 6 7 8 9 10 11 DE= -2.75D-07 DEPred=-2.55D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.52D-03 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00218 0.00230 0.00660 0.01509 Eigenvalues --- 0.01763 0.01764 0.01765 0.01767 0.01771 Eigenvalues --- 0.01783 0.01850 0.02077 0.04354 0.05980 Eigenvalues --- 0.06756 0.06788 0.09948 0.13434 0.14759 Eigenvalues --- 0.15444 0.15550 0.15998 0.16000 0.16001 Eigenvalues --- 0.16054 0.16176 0.16511 0.19601 0.21972 Eigenvalues --- 0.22008 0.22485 0.23307 0.24303 0.28375 Eigenvalues --- 0.28761 0.30323 0.34391 0.34732 0.34803 Eigenvalues --- 0.34813 0.34813 0.34814 0.34820 0.34832 Eigenvalues --- 0.34880 0.35014 0.35600 0.38224 0.38289 Eigenvalues --- 0.40957 0.41790 0.42245 0.45550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.82168820D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.07982 -1.08930 -0.06079 0.07954 0.02834 RFO-DIIS coefs: -0.03761 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105214 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86878 0.00003 0.00019 -0.00008 0.00012 2.86890 R2 2.83272 0.00000 -0.00011 0.00014 0.00003 2.83275 R3 2.08407 0.00000 0.00009 -0.00009 0.00000 2.08408 R4 2.09091 -0.00000 -0.00000 -0.00003 -0.00003 2.09087 R5 2.64460 0.00002 0.00015 -0.00007 0.00008 2.64467 R6 2.65045 -0.00000 -0.00016 0.00014 -0.00001 2.65044 R7 2.63958 -0.00001 -0.00014 0.00011 -0.00003 2.63954 R8 2.05608 -0.00000 -0.00004 0.00004 -0.00001 2.05608 R9 2.63586 0.00002 0.00006 0.00003 0.00009 2.63596 R10 2.05433 -0.00000 -0.00000 0.00000 0.00000 2.05433 R11 2.64027 -0.00001 -0.00020 0.00015 -0.00004 2.64023 R12 2.05382 0.00000 -0.00001 0.00001 0.00001 2.05383 R13 2.63489 0.00002 0.00008 0.00002 0.00010 2.63498 R14 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05446 R15 2.05524 -0.00000 -0.00003 0.00002 -0.00001 2.05523 R16 2.82038 0.00000 -0.00009 0.00012 0.00003 2.82041 R17 2.05559 -0.00000 -0.00003 0.00004 0.00001 2.05560 R18 2.07112 0.00000 0.00006 -0.00004 0.00002 2.07114 R19 2.07670 -0.00000 0.00001 -0.00003 -0.00002 2.07669 R20 2.08977 0.00000 0.00005 -0.00004 0.00000 2.08977 A1 1.99460 0.00000 0.00007 -0.00015 -0.00008 1.99452 A2 1.91282 0.00000 -0.00010 0.00011 0.00001 1.91283 A3 1.89673 -0.00001 -0.00013 0.00011 -0.00002 1.89670 A4 1.90060 -0.00001 -0.00007 0.00002 -0.00006 1.90055 A5 1.92663 0.00000 0.00032 -0.00020 0.00012 1.92675 A6 1.82481 0.00000 -0.00009 0.00013 0.00004 1.82485 A7 2.11566 -0.00001 -0.00007 0.00005 -0.00002 2.11564 A8 2.10211 0.00001 0.00008 -0.00007 0.00000 2.10212 A9 2.06540 -0.00000 0.00000 0.00002 0.00002 2.06542 A10 2.11165 -0.00000 -0.00003 0.00001 -0.00002 2.11163 A11 2.08293 -0.00001 -0.00008 0.00002 -0.00006 2.08287 A12 2.08860 0.00001 0.00011 -0.00003 0.00008 2.08869 A13 2.09621 0.00000 0.00000 0.00001 0.00001 2.09622 A14 2.09011 0.00001 0.00016 -0.00007 0.00009 2.09020 A15 2.09687 -0.00001 -0.00017 0.00007 -0.00010 2.09677 A16 2.08549 0.00000 0.00003 -0.00001 0.00002 2.08551 A17 2.09923 -0.00001 -0.00013 0.00005 -0.00008 2.09914 A18 2.09847 0.00001 0.00010 -0.00004 0.00006 2.09854 A19 2.09744 -0.00000 -0.00001 -0.00002 -0.00003 2.09741 A20 2.09525 0.00001 0.00009 -0.00003 0.00006 2.09531 A21 2.09050 -0.00000 -0.00009 0.00005 -0.00004 2.09046 A22 2.11019 0.00000 0.00000 -0.00000 0.00000 2.11019 A23 2.07985 0.00001 -0.00002 0.00008 0.00006 2.07991 A24 2.09314 -0.00001 0.00002 -0.00008 -0.00006 2.09308 A25 2.11656 0.00001 0.00001 -0.00002 -0.00001 2.11655 A26 2.05623 -0.00001 -0.00014 0.00007 -0.00008 2.05615 A27 2.07472 -0.00000 -0.00003 -0.00001 -0.00004 2.07468 A28 1.95064 0.00000 0.00019 -0.00017 0.00002 1.95066 A29 1.94830 -0.00000 -0.00007 0.00006 -0.00002 1.94828 A30 1.95906 0.00000 0.00018 -0.00016 0.00002 1.95908 A31 1.88629 0.00000 -0.00002 0.00003 0.00000 1.88629 A32 1.86143 -0.00000 -0.00022 0.00014 -0.00007 1.86136 A33 1.85265 0.00000 -0.00007 0.00012 0.00005 1.85269 D1 2.18366 0.00000 -0.00160 -0.00018 -0.00178 2.18188 D2 -0.96353 -0.00000 -0.00148 -0.00041 -0.00189 -0.96542 D3 -1.96096 -0.00000 -0.00173 -0.00018 -0.00190 -1.96286 D4 1.17504 -0.00000 -0.00160 -0.00041 -0.00201 1.17302 D5 0.02342 -0.00000 -0.00196 0.00010 -0.00186 0.02155 D6 -3.12377 -0.00001 -0.00184 -0.00013 -0.00197 -3.12574 D7 2.86283 0.00000 0.00019 -0.00035 -0.00016 2.86267 D8 -0.56576 -0.00000 -0.00048 -0.00019 -0.00067 -0.56643 D9 0.71762 0.00000 0.00034 -0.00040 -0.00007 0.71755 D10 -2.71097 -0.00000 -0.00033 -0.00024 -0.00058 -2.71155 D11 -1.27626 0.00000 0.00031 -0.00047 -0.00015 -1.27641 D12 1.57834 -0.00000 -0.00036 -0.00030 -0.00066 1.57767 D13 3.13309 -0.00000 -0.00020 0.00025 0.00005 3.13314 D14 -0.00876 -0.00000 0.00003 -0.00012 -0.00008 -0.00885 D15 -0.00303 0.00000 -0.00032 0.00048 0.00016 -0.00287 D16 3.13831 -0.00000 -0.00009 0.00011 0.00002 3.13833 D17 -3.13308 0.00000 0.00014 -0.00013 0.00002 -3.13306 D18 0.01183 0.00000 0.00006 0.00001 0.00008 0.01191 D19 0.00308 -0.00000 0.00027 -0.00035 -0.00009 0.00299 D20 -3.13520 -0.00000 0.00019 -0.00022 -0.00003 -3.13522 D21 0.00127 -0.00000 0.00017 -0.00034 -0.00017 0.00110 D22 3.14046 -0.00000 -0.00003 -0.00001 -0.00004 3.14042 D23 -3.14007 0.00000 -0.00006 0.00003 -0.00003 -3.14010 D24 -0.00087 0.00000 -0.00026 0.00035 0.00010 -0.00077 D25 0.00051 0.00000 0.00003 0.00007 0.00010 0.00061 D26 3.14096 0.00000 -0.00023 0.00038 0.00016 3.14112 D27 -3.13867 -0.00000 0.00023 -0.00026 -0.00003 -3.13871 D28 0.00177 0.00000 -0.00003 0.00006 0.00003 0.00180 D29 -0.00046 -0.00000 -0.00008 0.00005 -0.00002 -0.00048 D30 3.14138 0.00000 -0.00022 0.00027 0.00005 3.14143 D31 -3.14091 -0.00000 0.00018 -0.00026 -0.00008 -3.14099 D32 0.00093 0.00000 0.00004 -0.00005 -0.00001 0.00093 D33 -0.00137 0.00000 -0.00008 0.00009 0.00002 -0.00136 D34 3.13688 0.00000 0.00000 -0.00004 -0.00004 3.13684 D35 3.13997 -0.00000 0.00006 -0.00012 -0.00006 3.13992 D36 -0.00496 -0.00000 0.00014 -0.00026 -0.00011 -0.00508 D37 -2.87759 -0.00000 0.00066 0.00022 0.00088 -2.87671 D38 -0.76263 -0.00000 0.00071 0.00017 0.00088 -0.76174 D39 1.31505 0.00000 0.00068 0.00026 0.00095 1.31599 D40 0.55396 0.00000 0.00136 0.00004 0.00140 0.55536 D41 2.66892 0.00000 0.00141 -0.00000 0.00141 2.67033 D42 -1.53659 0.00000 0.00138 0.00009 0.00147 -1.53512 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004316 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-2.010592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023999 0.272979 0.047918 2 6 0 -0.020440 0.143535 1.560541 3 6 0 1.123927 -0.272869 2.250205 4 6 0 1.124884 -0.380678 3.642824 5 6 0 -0.025553 -0.073052 4.369166 6 6 0 -1.175521 0.341928 3.692860 7 6 0 -1.171137 0.447710 2.302513 8 1 0 -2.069904 0.766872 1.779837 9 1 0 -2.077277 0.583845 4.249864 10 1 0 -0.027975 -0.156410 5.452800 11 1 0 2.024686 -0.707172 4.158144 12 1 0 2.024753 -0.515934 1.690529 13 6 0 -1.106921 -0.506878 -0.634863 14 6 0 -1.484803 -0.230507 -2.052036 15 1 0 -2.447247 -0.685753 -2.312178 16 1 0 -1.553280 0.848285 -2.249974 17 1 0 -0.742243 -0.628205 -2.768528 18 1 0 -1.420398 -1.444417 -0.180984 19 1 0 -0.118226 1.335491 -0.232189 20 1 0 0.968948 -0.028753 -0.335783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518156 0.000000 3 C 2.542784 1.399501 0.000000 4 C 3.830215 2.433612 1.396787 0.000000 5 C 4.335080 2.816968 2.418931 1.394887 0.000000 6 C 3.823135 2.433178 2.783287 2.411747 1.397148 7 C 2.535676 1.402550 2.406094 2.784667 2.419630 8 H 2.725656 2.153356 3.391587 3.872243 3.404331 9 H 4.687103 3.414222 3.870439 3.398917 2.157618 10 H 5.421913 3.903806 3.405446 2.157636 1.086839 11 H 4.695931 3.413764 2.154117 1.087105 2.156413 12 H 2.741886 2.152814 1.088028 2.153954 3.402205 13 C 1.499029 2.534419 3.654458 4.826540 5.137886 14 C 2.607154 3.915991 5.031554 6.266135 6.586807 15 H 3.515871 4.644896 5.808535 6.950916 7.133046 16 H 2.819571 4.167289 5.355000 6.588473 6.855349 17 H 3.043087 4.456167 5.366240 6.682280 7.195034 18 H 2.225259 2.741238 3.709015 4.715030 4.952787 19 H 1.102847 2.155042 3.208122 4.416592 4.813008 20 H 1.106442 2.145837 2.602103 3.997184 4.809110 6 7 8 9 10 6 C 0.000000 7 C 1.394373 0.000000 8 H 2.154102 1.087583 0.000000 9 H 1.087171 2.152162 2.476810 0.000000 10 H 2.159304 3.405304 4.302626 2.488910 0.000000 11 H 3.399768 3.871744 4.959317 4.301307 2.488552 12 H 3.871306 3.393648 4.291828 4.958464 4.300888 13 C 4.410711 3.089262 2.894919 5.098218 6.192464 14 C 5.781623 4.418196 4.002544 6.381860 7.645287 15 H 6.223656 4.920220 4.358565 6.693964 8.150335 16 H 5.976318 4.586025 4.063607 6.526285 7.916356 17 H 6.548162 5.201634 4.939287 7.246324 8.265774 18 H 4.272899 3.132097 3.025968 4.917088 5.944522 19 H 4.184621 2.884699 2.860179 4.948904 5.878182 20 H 4.578877 3.430391 3.787280 5.539217 5.875189 11 12 13 14 15 11 H 0.000000 12 H 2.475015 0.000000 13 C 5.728875 3.900630 0.000000 14 C 7.149130 5.138603 1.492499 0.000000 15 H 7.865348 6.004105 2.154496 1.096002 0.000000 16 H 7.502350 5.494631 2.155060 1.098936 1.776603 17 H 7.459284 5.249006 2.168003 1.105858 1.765957 18 H 5.589291 4.029108 1.087774 2.231269 2.484346 19 H 5.295241 3.423008 2.129317 2.762558 3.719693 20 H 4.665856 2.336238 2.151113 3.001187 4.001021 16 17 18 19 20 16 H 0.000000 17 H 1.762585 0.000000 18 H 3.091093 2.796690 0.000000 19 H 2.523530 3.267800 3.070206 0.000000 20 H 3.285568 3.034101 2.781554 1.747525 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 -1.369350 -0.577396 -0.470100 2 6 0 0.096777 -0.261802 -0.234157 3 6 0 1.029250 -1.278971 -0.000778 4 6 0 2.378786 -0.983850 0.205785 5 6 0 2.816851 0.340268 0.182995 6 6 0 1.895975 1.365523 -0.046923 7 6 0 0.549869 1.065422 -0.252384 8 1 0 -0.164252 1.866995 -0.426595 9 1 0 2.227396 2.400762 -0.066455 10 1 0 3.866219 0.573031 0.343827 11 1 0 3.085834 -1.789610 0.386428 12 1 0 0.694985 -2.314174 0.019864 13 6 0 -2.309719 0.134791 0.454878 14 6 0 -3.768934 0.227536 0.155468 15 1 0 -4.262318 0.989081 0.770156 16 1 0 -3.951062 0.471161 -0.900532 17 1 0 -4.296989 -0.725055 0.346908 18 1 0 -1.966835 0.342278 1.466130 19 1 0 -1.637792 -0.331440 -1.511116 20 1 0 -1.512227 -1.672157 -0.397314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220725 0.8634440 0.7562569 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 397.9688295476 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-1704971/147302/Gau-2844057.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000263 0.000003 0.000050 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -349.527759815 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0101 = 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 -0.000004735 0.000005519 0.000008066 2 6 -0.000000403 0.000012954 0.000003123 3 6 -0.000013284 -0.000007017 0.000000873 4 6 -0.000007441 0.000007252 0.000000908 5 6 0.000005750 -0.000000018 -0.000007067 6 6 0.000005186 -0.000000104 -0.000008804 7 6 0.000008067 -0.000008154 0.000005282 8 1 0.000000359 0.000000916 0.000001258 9 1 0.000001593 -0.000001238 -0.000000136 10 1 -0.000000420 -0.000001520 -0.000001345 11 1 0.000000453 0.000000213 -0.000001985 12 1 0.000001503 0.000001046 0.000000324 13 6 0.000003762 0.000010414 -0.000004422 14 6 0.000000988 0.000001439 0.000002670 15 1 -0.000002362 -0.000001518 0.000001004 16 1 -0.000000493 -0.000003534 0.000002084 17 1 -0.000001160 -0.000002459 0.000000231 18 1 0.000001375 -0.000002702 -0.000003054 19 1 -0.000000840 -0.000007017 0.000002624 20 1 0.000002101 -0.000004471 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013284 RMS 0.000004627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012534 RMS 0.000003374 Search for a local minimum. Step number 12 out of a maximum of 105 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 6 7 8 9 10 11 12 DE= -4.27D-08 DEPred=-2.01D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 5.64D-03 DXMaxT set to 2.13D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00155 0.00224 0.00646 0.01652 Eigenvalues --- 0.01763 0.01765 0.01766 0.01768 0.01772 Eigenvalues --- 0.01810 0.01875 0.02116 0.04436 0.06043 Eigenvalues --- 0.06704 0.06765 0.09912 0.13545 0.14667 Eigenvalues --- 0.15330 0.15505 0.15979 0.15999 0.16001 Eigenvalues --- 0.16023 0.16131 0.16377 0.19919 0.21998 Eigenvalues --- 0.22052 0.22487 0.23285 0.24282 0.28401 Eigenvalues --- 0.29465 0.29942 0.34482 0.34639 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34829 Eigenvalues --- 0.34929 0.35336 0.35566 0.38281 0.39000 Eigenvalues --- 0.40807 0.41789 0.42384 0.47421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.44860403D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.26980 -0.17106 -0.10852 0.01899 -0.00921 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041224 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 -0.00001 0.00005 -0.00007 -0.00002 2.86888 R2 2.83275 -0.00000 -0.00002 -0.00000 -0.00002 2.83273 R3 2.08408 -0.00001 0.00001 -0.00003 -0.00001 2.08407 R4 2.09087 0.00000 -0.00000 0.00001 0.00001 2.09088 R5 2.64467 -0.00001 0.00004 -0.00005 -0.00001 2.64466 R6 2.65044 -0.00001 -0.00002 -0.00001 -0.00003 2.65041 R7 2.63954 -0.00001 -0.00002 -0.00000 -0.00002 2.63952 R8 2.05608 0.00000 -0.00000 0.00001 0.00000 2.05608 R9 2.63596 -0.00001 0.00004 -0.00005 -0.00001 2.63595 R10 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R11 2.64023 -0.00001 -0.00003 0.00001 -0.00002 2.64021 R12 2.05383 -0.00000 0.00000 -0.00000 -0.00000 2.05383 R13 2.63498 -0.00001 0.00004 -0.00005 -0.00001 2.63497 R14 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05445 R15 2.05523 -0.00000 -0.00000 0.00000 0.00000 2.05523 R16 2.82041 -0.00001 -0.00001 -0.00002 -0.00003 2.82038 R17 2.05560 0.00000 -0.00000 0.00001 0.00000 2.05560 R18 2.07114 0.00000 0.00001 -0.00000 0.00001 2.07115 R19 2.07669 -0.00000 -0.00000 -0.00001 -0.00001 2.07668 R20 2.08977 0.00000 0.00001 -0.00000 0.00001 2.08977 A1 1.99452 -0.00000 -0.00002 -0.00002 -0.00003 1.99449 A2 1.91283 -0.00000 0.00001 0.00001 0.00002 1.91285 A3 1.89670 0.00000 -0.00001 0.00001 -0.00000 1.89670 A4 1.90055 0.00000 -0.00003 0.00004 0.00001 1.90055 A5 1.92675 -0.00000 0.00007 -0.00007 0.00000 1.92675 A6 1.82485 0.00000 -0.00002 0.00003 0.00002 1.82486 A7 2.11564 -0.00000 -0.00001 0.00001 -0.00001 2.11563 A8 2.10212 0.00000 0.00001 -0.00000 0.00001 2.10212 A9 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 A10 2.11163 0.00000 -0.00001 0.00001 0.00000 2.11163 A11 2.08287 0.00000 -0.00002 0.00002 -0.00000 2.08287 A12 2.08869 -0.00000 0.00003 -0.00003 0.00000 2.08869 A13 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A14 2.09020 -0.00000 0.00004 -0.00003 0.00001 2.09021 A15 2.09677 0.00000 -0.00004 0.00004 -0.00001 2.09676 A16 2.08551 -0.00000 0.00001 -0.00001 -0.00000 2.08551 A17 2.09914 0.00000 -0.00003 0.00002 -0.00001 2.09913 A18 2.09854 0.00000 0.00003 -0.00002 0.00001 2.09854 A19 2.09741 0.00000 -0.00001 0.00001 0.00000 2.09741 A20 2.09531 -0.00000 0.00003 -0.00002 0.00001 2.09532 A21 2.09046 -0.00000 -0.00002 0.00001 -0.00001 2.09046 A22 2.11019 -0.00000 0.00000 -0.00000 0.00000 2.11019 A23 2.07991 0.00000 0.00000 0.00000 0.00001 2.07991 A24 2.09308 -0.00000 -0.00001 0.00000 -0.00001 2.09308 A25 2.11655 0.00001 -0.00002 0.00004 0.00002 2.11657 A26 2.05615 -0.00000 -0.00004 0.00000 -0.00003 2.05612 A27 2.07468 -0.00001 -0.00001 -0.00004 -0.00005 2.07463 A28 1.95066 -0.00000 0.00002 -0.00003 -0.00001 1.95065 A29 1.94828 -0.00000 -0.00001 0.00001 -0.00000 1.94828 A30 1.95908 -0.00000 0.00004 -0.00002 0.00002 1.95910 A31 1.88629 0.00000 -0.00000 0.00000 0.00000 1.88629 A32 1.86136 0.00000 -0.00005 0.00002 -0.00003 1.86133 A33 1.85269 0.00000 -0.00000 0.00002 0.00002 1.85271 D1 2.18188 -0.00000 -0.00064 -0.00015 -0.00078 2.18110 D2 -0.96542 -0.00000 -0.00069 0.00005 -0.00064 -0.96606 D3 -1.96286 -0.00000 -0.00069 -0.00010 -0.00079 -1.96365 D4 1.17302 0.00000 -0.00075 0.00010 -0.00064 1.17238 D5 0.02155 0.00000 -0.00071 -0.00005 -0.00076 0.02079 D6 -3.12574 0.00000 -0.00077 0.00015 -0.00062 -3.12636 D7 2.86267 0.00000 0.00003 0.00000 0.00003 2.86270 D8 -0.56643 -0.00000 -0.00022 -0.00001 -0.00022 -0.56665 D9 0.71755 0.00000 0.00006 -0.00003 0.00003 0.71758 D10 -2.71155 -0.00000 -0.00019 -0.00004 -0.00023 -2.71178 D11 -1.27641 -0.00000 0.00006 -0.00005 0.00000 -1.27640 D12 1.57767 -0.00000 -0.00019 -0.00006 -0.00025 1.57742 D13 3.13314 0.00000 -0.00006 0.00010 0.00004 3.13318 D14 -0.00885 0.00000 -0.00009 0.00020 0.00010 -0.00874 D15 -0.00287 -0.00000 -0.00000 -0.00010 -0.00010 -0.00297 D16 3.13833 -0.00000 -0.00004 0.00000 -0.00003 3.13830 D17 -3.13306 -0.00000 0.00007 -0.00015 -0.00008 -3.13314 D18 0.01191 -0.00000 0.00008 -0.00017 -0.00009 0.01182 D19 0.00299 0.00000 0.00001 0.00004 0.00006 0.00305 D20 -3.13522 0.00000 0.00003 0.00002 0.00005 -3.13518 D21 0.00110 0.00000 -0.00003 0.00012 0.00009 0.00119 D22 3.14042 0.00000 -0.00002 0.00006 0.00004 3.14046 D23 -3.14010 0.00000 0.00000 0.00002 0.00002 -3.14008 D24 -0.00077 -0.00000 0.00002 -0.00004 -0.00003 -0.00080 D25 0.00061 -0.00000 0.00005 -0.00008 -0.00003 0.00058 D26 3.14112 -0.00000 0.00001 -0.00007 -0.00006 3.14105 D27 -3.13871 0.00000 0.00004 -0.00002 0.00002 -3.13868 D28 0.00180 -0.00000 -0.00001 -0.00001 -0.00001 0.00179 D29 -0.00048 -0.00000 -0.00004 0.00002 -0.00002 -0.00050 D30 3.14143 -0.00000 -0.00003 0.00001 -0.00002 3.14141 D31 -3.14099 0.00000 0.00000 0.00001 0.00002 -3.14097 D32 0.00093 0.00000 0.00002 -0.00000 0.00001 0.00094 D33 -0.00136 0.00000 0.00001 -0.00000 0.00000 -0.00135 D34 3.13684 0.00000 -0.00000 0.00002 0.00001 3.13685 D35 3.13992 0.00000 -0.00000 0.00001 0.00001 3.13992 D36 -0.00508 0.00000 -0.00002 0.00003 0.00001 -0.00506 D37 -2.87671 0.00000 0.00029 0.00002 0.00030 -2.87641 D38 -0.76174 -0.00000 0.00029 0.00001 0.00030 -0.76144 D39 1.31599 0.00000 0.00031 0.00003 0.00033 1.31633 D40 0.55536 0.00000 0.00054 0.00002 0.00056 0.55592 D41 2.67033 0.00000 0.00055 0.00001 0.00056 2.67089 D42 -1.53512 0.00000 0.00056 0.00003 0.00059 -1.53453 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-5.184097D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5182 -DE/DX = 0.0 ! ! R2 R(1,13) 1.499 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1028 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1064 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3995 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4026 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R8 R(3,12) 1.088 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3944 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4925 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(14,15) 1.096 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R20 R(14,17) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.2776 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5972 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.6731 -DE/DX = 0.0 ! ! A4 A(13,1,19) 108.8932 -DE/DX = 0.0 ! ! A5 A(13,1,20) 110.3946 -DE/DX = 0.0 ! ! A6 A(19,1,20) 104.5561 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2171 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4425 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3396 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9873 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3397 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.673 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1043 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7597 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1358 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4908 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2719 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2372 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1728 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0526 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7747 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.905 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.17 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9247 -DE/DX = 0.0 ! ! A25 A(1,13,14) 121.2696 -DE/DX = 0.0 ! ! A26 A(1,13,18) 117.8089 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.8704 -DE/DX = 0.0 ! ! A28 A(13,14,15) 111.7646 -DE/DX = 0.0 ! ! A29 A(13,14,16) 111.6283 -DE/DX = 0.0 ! ! A30 A(13,14,17) 112.2471 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.0764 -DE/DX = 0.0 ! ! A32 A(15,14,17) 106.6479 -DE/DX = 0.0 ! ! A33 A(16,14,17) 106.1515 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 125.0125 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -55.3143 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -112.4638 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 67.2093 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 1.235 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -179.0918 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 164.019 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -32.454 -DE/DX = 0.0 ! ! D9 D(19,1,13,14) 41.1127 -DE/DX = 0.0 ! ! D10 D(19,1,13,18) -155.3603 -DE/DX = 0.0 ! ! D11 D(20,1,13,14) -73.1329 -DE/DX = 0.0 ! ! D12 D(20,1,13,18) 90.3941 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.5157 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) -0.5069 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.1642 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) 179.8133 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.5109 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.6825 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.1716 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.6351 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0629 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 179.933 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -179.9144 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.0444 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0349 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.9728 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) -179.8347 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) 0.1032 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0275 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 179.9909 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) -179.9654 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.053 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -0.0777 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 179.7275 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.9039 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -0.2909 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -164.8234 -DE/DX = 0.0 ! ! D38 D(1,13,14,16) -43.6446 -DE/DX = 0.0 ! ! D39 D(1,13,14,17) 75.4009 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 31.8199 -DE/DX = 0.0 ! ! D41 D(18,13,14,16) 152.9986 -DE/DX = 0.0 ! ! D42 D(18,13,14,17) -87.9559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023999 0.272979 0.047918 2 6 0 -0.020440 0.143535 1.560541 3 6 0 1.123927 -0.272869 2.250205 4 6 0 1.124884 -0.380678 3.642824 5 6 0 -0.025553 -0.073052 4.369166 6 6 0 -1.175521 0.341928 3.692860 7 6 0 -1.171137 0.447710 2.302513 8 1 0 -2.069904 0.766872 1.779837 9 1 0 -2.077277 0.583845 4.249864 10 1 0 -0.027975 -0.156410 5.452800 11 1 0 2.024686 -0.707172 4.158144 12 1 0 2.024753 -0.515934 1.690529 13 6 0 -1.106921 -0.506878 -0.634863 14 6 0 -1.484803 -0.230507 -2.052036 15 1 0 -2.447247 -0.685753 -2.312178 16 1 0 -1.553280 0.848285 -2.249974 17 1 0 -0.742243 -0.628205 -2.768528 18 1 0 -1.420398 -1.444417 -0.180984 19 1 0 -0.118226 1.335491 -0.232189 20 1 0 0.968948 -0.028753 -0.335783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518156 0.000000 3 C 2.542784 1.399501 0.000000 4 C 3.830215 2.433612 1.396787 0.000000 5 C 4.335080 2.816968 2.418931 1.394887 0.000000 6 C 3.823135 2.433178 2.783287 2.411747 1.397148 7 C 2.535676 1.402550 2.406094 2.784667 2.419630 8 H 2.725656 2.153356 3.391587 3.872243 3.404331 9 H 4.687103 3.414222 3.870439 3.398917 2.157618 10 H 5.421913 3.903806 3.405446 2.157636 1.086839 11 H 4.695931 3.413764 2.154117 1.087105 2.156413 12 H 2.741886 2.152814 1.088028 2.153954 3.402205 13 C 1.499029 2.534419 3.654458 4.826540 5.137886 14 C 2.607154 3.915991 5.031554 6.266135 6.586807 15 H 3.515871 4.644896 5.808535 6.950916 7.133046 16 H 2.819571 4.167289 5.355000 6.588473 6.855349 17 H 3.043087 4.456167 5.366240 6.682280 7.195034 18 H 2.225259 2.741238 3.709015 4.715030 4.952787 19 H 1.102847 2.155042 3.208122 4.416592 4.813008 20 H 1.106442 2.145837 2.602103 3.997184 4.809110 6 7 8 9 10 6 C 0.000000 7 C 1.394373 0.000000 8 H 2.154102 1.087583 0.000000 9 H 1.087171 2.152162 2.476810 0.000000 10 H 2.159304 3.405304 4.302626 2.488910 0.000000 11 H 3.399768 3.871744 4.959317 4.301307 2.488552 12 H 3.871306 3.393648 4.291828 4.958464 4.300888 13 C 4.410711 3.089262 2.894919 5.098218 6.192464 14 C 5.781623 4.418196 4.002544 6.381860 7.645287 15 H 6.223656 4.920220 4.358565 6.693964 8.150335 16 H 5.976318 4.586025 4.063607 6.526285 7.916356 17 H 6.548162 5.201634 4.939287 7.246324 8.265774 18 H 4.272899 3.132097 3.025968 4.917088 5.944522 19 H 4.184621 2.884699 2.860179 4.948904 5.878182 20 H 4.578877 3.430391 3.787280 5.539217 5.875189 11 12 13 14 15 11 H 0.000000 12 H 2.475015 0.000000 13 C 5.728875 3.900630 0.000000 14 C 7.149130 5.138603 1.492499 0.000000 15 H 7.865348 6.004105 2.154496 1.096002 0.000000 16 H 7.502350 5.494631 2.155060 1.098936 1.776603 17 H 7.459284 5.249006 2.168003 1.105858 1.765957 18 H 5.589291 4.029108 1.087774 2.231269 2.484346 19 H 5.295241 3.423008 2.129317 2.762558 3.719693 20 H 4.665856 2.336238 2.151113 3.001187 4.001021 16 17 18 19 20 16 H 0.000000 17 H 1.762585 0.000000 18 H 3.091093 2.796690 0.000000 19 H 2.523530 3.267800 3.070206 0.000000 20 H 3.285568 3.034101 2.781554 1.747525 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 -1.369350 -0.577396 -0.470100 2 6 0 0.096777 -0.261802 -0.234157 3 6 0 1.029250 -1.278971 -0.000778 4 6 0 2.378786 -0.983850 0.205785 5 6 0 2.816851 0.340268 0.182995 6 6 0 1.895975 1.365523 -0.046923 7 6 0 0.549869 1.065422 -0.252384 8 1 0 -0.164252 1.866995 -0.426595 9 1 0 2.227396 2.400762 -0.066455 10 1 0 3.866219 0.573031 0.343827 11 1 0 3.085834 -1.789610 0.386428 12 1 0 0.694985 -2.314174 0.019864 13 6 0 -2.309719 0.134791 0.454878 14 6 0 -3.768934 0.227536 0.155468 15 1 0 -4.262318 0.989081 0.770156 16 1 0 -3.951062 0.471161 -0.900532 17 1 0 -4.296989 -0.725055 0.346908 18 1 0 -1.966835 0.342278 1.466130 19 1 0 -1.637792 -0.331440 -1.511116 20 1 0 -1.512227 -1.672157 -0.397314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220725 0.8634440 0.7562569 ********************************************************************** 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 -- -10.19051 -10.18892 -10.18846 -10.18425 -10.18410 Alpha occ. eigenvalues -- -10.18290 -10.18204 -10.18091 -10.17967 -0.84910 Alpha occ. eigenvalues -- -0.79193 -0.74210 -0.73638 -0.67949 -0.60015 Alpha occ. eigenvalues -- -0.58900 -0.56239 -0.50629 -0.45876 -0.45439 Alpha occ. eigenvalues -- -0.42974 -0.42261 -0.41325 -0.40975 -0.38687 Alpha occ. eigenvalues -- -0.37221 -0.35759 -0.34388 -0.33337 -0.32759 Alpha occ. eigenvalues -- -0.24347 -0.23747 -0.18312 Alpha virt. eigenvalues -- 0.00422 0.00744 0.09747 0.10956 0.12844 Alpha virt. eigenvalues -- 0.13472 0.15206 0.15802 0.17017 0.17504 Alpha virt. eigenvalues -- 0.18232 0.19024 0.19411 0.20013 0.25250 Alpha virt. eigenvalues -- 0.26232 0.29210 0.31188 0.32752 0.33327 Alpha virt. eigenvalues -- 0.35533 0.46869 0.50852 0.51643 0.53292 Alpha virt. eigenvalues -- 0.54631 0.55312 0.56837 0.57483 0.58136 Alpha virt. eigenvalues -- 0.59377 0.60225 0.61454 0.61840 0.62153 Alpha virt. eigenvalues -- 0.63462 0.65722 0.66413 0.68942 0.70777 Alpha virt. eigenvalues -- 0.72302 0.76885 0.79852 0.80387 0.83271 Alpha virt. eigenvalues -- 0.84266 0.84854 0.85810 0.86690 0.88812 Alpha virt. eigenvalues -- 0.89450 0.91693 0.92622 0.92949 0.95246 Alpha virt. eigenvalues -- 0.95418 0.97194 0.99244 1.03309 1.08838 Alpha virt. eigenvalues -- 1.11122 1.15259 1.17514 1.19654 1.22439 Alpha virt. eigenvalues -- 1.28185 1.32546 1.41483 1.43519 1.45343 Alpha virt. eigenvalues -- 1.46263 1.47392 1.49843 1.50131 1.52178 Alpha virt. eigenvalues -- 1.55548 1.74154 1.77034 1.79900 1.82380 Alpha virt. eigenvalues -- 1.82529 1.89573 1.90834 1.92576 1.92904 Alpha virt. eigenvalues -- 1.98167 1.99639 2.03732 2.06866 2.07231 Alpha virt. eigenvalues -- 2.12372 2.14079 2.15279 2.18204 2.21217 Alpha virt. eigenvalues -- 2.22106 2.27001 2.31042 2.31718 2.34117 Alpha virt. eigenvalues -- 2.37450 2.42654 2.48044 2.57158 2.59153 Alpha virt. eigenvalues -- 2.64706 2.68247 2.69311 2.73270 2.74630 Alpha virt. eigenvalues -- 2.76114 2.80659 2.90814 3.06923 3.41554 Alpha virt. eigenvalues -- 4.09407 4.10749 4.12473 4.15026 4.30293 Alpha virt. eigenvalues -- 4.34128 4.35372 4.46235 4.70470 Beta occ. eigenvalues -- -10.19026 -10.18939 -10.18422 -10.18406 -10.18291 Beta occ. eigenvalues -- -10.18208 -10.18089 -10.18057 -10.17518 -0.84842 Beta occ. eigenvalues -- -0.78175 -0.73697 -0.73466 -0.67773 -0.59861 Beta occ. eigenvalues -- -0.58339 -0.54830 -0.50543 -0.45529 -0.45197 Beta occ. eigenvalues -- -0.42728 -0.41405 -0.41189 -0.40234 -0.38324 Beta occ. eigenvalues -- -0.36726 -0.35496 -0.34118 -0.33222 -0.32630 Beta occ. eigenvalues -- -0.24333 -0.23607 Beta virt. eigenvalues -- -0.03516 0.00504 0.00859 0.09867 0.11105 Beta virt. eigenvalues -- 0.13094 0.13681 0.15630 0.16021 0.17129 Beta virt. eigenvalues -- 0.18027 0.18612 0.19352 0.19738 0.20238 Beta virt. eigenvalues -- 0.25487 0.27278 0.29837 0.31210 0.32832 Beta virt. eigenvalues -- 0.33579 0.35605 0.47190 0.50934 0.51918 Beta virt. eigenvalues -- 0.53597 0.55384 0.55467 0.57072 0.58281 Beta virt. eigenvalues -- 0.59267 0.60084 0.60305 0.61769 0.61944 Beta virt. eigenvalues -- 0.62783 0.63596 0.66021 0.66763 0.69762 Beta virt. eigenvalues -- 0.71616 0.72949 0.77431 0.80291 0.81111 Beta virt. eigenvalues -- 0.83522 0.84287 0.84942 0.86194 0.86813 Beta virt. eigenvalues -- 0.89318 0.90235 0.92006 0.92925 0.93510 Beta virt. eigenvalues -- 0.95335 0.95812 0.97455 0.99661 1.04236 Beta virt. eigenvalues -- 1.09024 1.11235 1.15484 1.17789 1.19945 Beta virt. eigenvalues -- 1.22777 1.28501 1.32868 1.41844 1.43606 Beta virt. eigenvalues -- 1.45481 1.46536 1.48762 1.50093 1.50318 Beta virt. eigenvalues -- 1.52195 1.56526 1.75343 1.77460 1.80103 Beta virt. eigenvalues -- 1.82680 1.82884 1.89644 1.91068 1.92706 Beta virt. eigenvalues -- 1.96916 1.98284 2.00035 2.04339 2.07548 Beta virt. eigenvalues -- 2.08089 2.13321 2.14136 2.15395 2.19365 Beta virt. eigenvalues -- 2.21379 2.23474 2.27274 2.31130 2.31735 Beta virt. eigenvalues -- 2.34420 2.38068 2.44350 2.49146 2.57477 Beta virt. eigenvalues -- 2.59242 2.64975 2.68566 2.70290 2.73354 Beta virt. eigenvalues -- 2.74641 2.76172 2.80843 2.90896 3.06967 Beta virt. eigenvalues -- 3.41570 4.09503 4.11626 4.12931 4.15326 Beta virt. eigenvalues -- 4.30335 4.34154 4.36292 4.46939 4.70498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139685 0.357112 -0.047206 0.006899 0.000374 0.006284 2 C 0.357112 4.638613 0.547013 -0.019932 -0.034470 -0.018169 3 C -0.047206 0.547013 4.977558 0.517481 -0.035987 -0.046284 4 C 0.006899 -0.019932 0.517481 4.872598 0.553496 -0.026583 5 C 0.000374 -0.034470 -0.035987 0.553496 4.855459 0.546872 6 C 0.006284 -0.018169 -0.046284 -0.026583 0.546872 4.871402 7 C -0.070001 0.538144 -0.041628 -0.047164 -0.035041 0.524125 8 H -0.010181 -0.046571 0.006523 0.000357 0.004818 -0.045707 9 H -0.000187 0.003535 0.000888 0.004607 -0.043464 0.356321 10 H 0.000008 0.000722 0.004661 -0.043320 0.358307 -0.043224 11 H -0.000175 0.003708 -0.039561 0.355938 -0.043596 0.004613 12 H -0.011363 -0.042890 0.350992 -0.047668 0.004839 0.000349 13 C 0.382577 -0.036569 0.000767 -0.000162 0.000016 0.000232 14 C -0.039534 0.002568 -0.000117 0.000002 -0.000000 0.000003 15 H 0.003511 -0.000077 0.000001 -0.000000 0.000000 -0.000000 16 H -0.005380 0.000134 -0.000002 -0.000000 0.000000 -0.000001 17 H -0.001531 -0.000032 0.000004 -0.000000 0.000000 0.000000 18 H -0.050190 -0.000179 0.000982 -0.000039 -0.000013 -0.000109 19 H 0.353915 -0.024994 0.000928 -0.000234 0.000032 -0.000113 20 H 0.347884 -0.036574 -0.005002 0.000172 0.000004 -0.000157 7 8 9 10 11 12 1 C -0.070001 -0.010181 -0.000187 0.000008 -0.000175 -0.011363 2 C 0.538144 -0.046571 0.003535 0.000722 0.003708 -0.042890 3 C -0.041628 0.006523 0.000888 0.004661 -0.039561 0.350992 4 C -0.047164 0.000357 0.004607 -0.043320 0.355938 -0.047668 5 C -0.035041 0.004818 -0.043464 0.358307 -0.043596 0.004839 6 C 0.524125 -0.045707 0.356321 -0.043224 0.004613 0.000349 7 C 4.978277 0.353359 -0.040108 0.004632 0.000828 0.006818 8 H 0.353359 0.607705 -0.005531 -0.000178 0.000018 -0.000174 9 H -0.040108 -0.005531 0.602868 -0.005536 -0.000192 0.000018 10 H 0.004632 -0.000178 -0.005536 0.603653 -0.005632 -0.000181 11 H 0.000828 0.000018 -0.000192 -0.005632 0.603266 -0.005670 12 H 0.006818 -0.000174 0.000018 -0.000181 -0.005670 0.614963 13 C -0.002077 0.008446 -0.000001 0.000000 0.000001 0.000056 14 C 0.000527 -0.000352 -0.000000 0.000000 -0.000000 -0.000008 15 H -0.000015 0.000006 0.000000 -0.000000 0.000000 0.000000 16 H -0.000019 -0.000030 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000006 0.000012 0.000000 0.000000 0.000000 0.000002 18 H 0.000174 0.000284 0.000002 -0.000000 0.000000 0.000017 19 H -0.005425 0.001024 0.000000 -0.000000 0.000003 0.000057 20 H 0.005921 0.000238 0.000003 -0.000000 -0.000010 0.009073 13 14 15 16 17 18 1 C 0.382577 -0.039534 0.003511 -0.005380 -0.001531 -0.050190 2 C -0.036569 0.002568 -0.000077 0.000134 -0.000032 -0.000179 3 C 0.000767 -0.000117 0.000001 -0.000002 0.000004 0.000982 4 C -0.000162 0.000002 -0.000000 -0.000000 -0.000000 -0.000039 5 C 0.000016 -0.000000 0.000000 0.000000 0.000000 -0.000013 6 C 0.000232 0.000003 -0.000000 -0.000001 0.000000 -0.000109 7 C -0.002077 0.000527 -0.000015 -0.000019 0.000006 0.000174 8 H 0.008446 -0.000352 0.000006 -0.000030 0.000012 0.000284 9 H -0.000001 -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 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000056 -0.000008 0.000000 -0.000000 0.000002 0.000017 13 C 5.197483 0.370298 -0.026161 -0.040162 -0.042243 0.371489 14 C 0.370298 5.088025 0.371811 0.373601 0.361410 -0.045863 15 H -0.026161 0.371811 0.562997 -0.027461 -0.034506 -0.003825 16 H -0.040162 0.373601 -0.027461 0.577420 -0.038249 0.004511 17 H -0.042243 0.361410 -0.034506 -0.038249 0.600946 0.000804 18 H 0.371489 -0.045863 -0.003825 0.004511 0.000804 0.580828 19 H -0.045079 -0.005815 0.000084 0.006762 -0.000612 0.005375 20 H -0.046880 0.000423 -0.000160 -0.000550 0.002601 0.000130 19 20 1 C 0.353915 0.347884 2 C -0.024994 -0.036574 3 C 0.000928 -0.005002 4 C -0.000234 0.000172 5 C 0.000032 0.000004 6 C -0.000113 -0.000157 7 C -0.005425 0.005921 8 H 0.001024 0.000238 9 H 0.000000 0.000003 10 H -0.000000 -0.000000 11 H 0.000003 -0.000010 12 H 0.000057 0.009073 13 C -0.045079 -0.046880 14 C -0.005815 0.000423 15 H 0.000084 -0.000160 16 H 0.006762 -0.000550 17 H -0.000612 0.002601 18 H 0.005375 0.000130 19 H 0.604606 -0.042438 20 H -0.042438 0.619620 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.070688 0.007130 0.000128 -0.000022 -0.000009 -0.000108 2 C 0.007130 0.036632 -0.003707 0.000125 0.000123 -0.000824 3 C 0.000128 -0.003707 0.000304 -0.000617 -0.000060 0.000131 4 C -0.000022 0.000125 -0.000617 0.003281 0.000499 -0.000106 5 C -0.000009 0.000123 -0.000060 0.000499 -0.002299 -0.000607 6 C -0.000108 -0.000824 0.000131 -0.000106 -0.000607 0.005248 7 C -0.000675 -0.011287 0.002348 -0.000172 0.000066 -0.001725 8 H -0.001041 -0.002362 0.000233 -0.000018 -0.000011 0.000678 9 H 0.000002 -0.000045 0.000005 -0.000001 0.000050 0.000250 10 H -0.000000 -0.000023 0.000014 -0.000021 0.000040 -0.000094 11 H 0.000002 -0.000017 -0.000048 0.000086 0.000002 -0.000001 12 H 0.000066 -0.000885 -0.000868 0.000020 -0.000015 -0.000006 13 C -0.025029 -0.013240 0.000461 -0.000010 0.000004 0.000200 14 C -0.001863 0.000277 0.000003 -0.000000 -0.000000 -0.000001 15 H 0.000153 0.000017 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.001197 0.000114 -0.000003 0.000000 -0.000000 -0.000000 17 H -0.000468 -0.000086 0.000001 0.000000 0.000000 0.000000 18 H 0.002099 0.001551 -0.000070 0.000000 -0.000002 0.000003 19 H 0.005644 0.006669 -0.000430 0.000006 0.000002 -0.000070 20 H 0.006336 -0.009428 -0.000000 -0.000001 -0.000001 0.000013 7 8 9 10 11 12 1 C -0.000675 -0.001041 0.000002 -0.000000 0.000002 0.000066 2 C -0.011287 -0.002362 -0.000045 -0.000023 -0.000017 -0.000885 3 C 0.002348 0.000233 0.000005 0.000014 -0.000048 -0.000868 4 C -0.000172 -0.000018 -0.000001 -0.000021 0.000086 0.000020 5 C 0.000066 -0.000011 0.000050 0.000040 0.000002 -0.000015 6 C -0.001725 0.000678 0.000250 -0.000094 -0.000001 -0.000006 7 C 0.011897 -0.002341 -0.000258 0.000003 0.000004 0.000294 8 H -0.002341 0.000991 0.000090 0.000003 0.000000 0.000010 9 H -0.000258 0.000090 -0.000169 0.000008 0.000000 0.000000 10 H 0.000003 0.000003 0.000008 0.000289 0.000005 0.000002 11 H 0.000004 0.000000 0.000000 0.000005 -0.000195 0.000023 12 H 0.000294 0.000010 0.000000 0.000002 0.000023 0.000583 13 C 0.002210 0.006354 0.000001 0.000000 0.000000 -0.000152 14 C -0.000065 -0.000076 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000003 -0.000018 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000019 -0.000065 -0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000015 0.000012 0.000000 0.000000 0.000000 0.000002 18 H -0.000037 -0.000258 -0.000000 -0.000000 -0.000000 -0.000017 19 H -0.001648 -0.000803 -0.000000 -0.000000 -0.000000 -0.000138 20 H 0.001728 0.000219 0.000000 0.000000 0.000001 0.001610 13 14 15 16 17 18 1 C -0.025029 -0.001863 0.000153 0.001197 -0.000468 0.002099 2 C -0.013240 0.000277 0.000017 0.000114 -0.000086 0.001551 3 C 0.000461 0.000003 -0.000000 -0.000003 0.000001 -0.000070 4 C -0.000010 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000002 6 C 0.000200 -0.000001 -0.000000 -0.000000 0.000000 0.000003 7 C 0.002210 -0.000065 -0.000003 -0.000019 0.000015 -0.000037 8 H 0.006354 -0.000076 -0.000018 -0.000065 0.000012 -0.000258 9 H 0.000001 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 0.000000 -0.000000 12 H -0.000152 -0.000000 -0.000000 -0.000001 0.000002 -0.000017 13 C 1.171149 -0.022202 -0.006757 -0.012867 -0.030698 -0.008696 14 C -0.022202 -0.079421 0.005850 0.006467 0.006151 0.002271 15 H -0.006757 0.005850 0.014516 0.004287 -0.009520 0.001042 16 H -0.012867 0.006467 0.004287 0.034780 -0.015885 0.000298 17 H -0.030698 0.006151 -0.009520 -0.015885 0.113831 -0.001368 18 H -0.008696 0.002271 0.001042 0.000298 -0.001368 -0.043114 19 H -0.013950 0.001028 0.000161 0.002815 -0.001386 0.000371 20 H -0.030113 -0.000159 -0.000138 -0.001174 0.003487 -0.001292 19 20 1 C 0.005644 0.006336 2 C 0.006669 -0.009428 3 C -0.000430 -0.000000 4 C 0.000006 -0.000001 5 C 0.000002 -0.000001 6 C -0.000070 0.000013 7 C -0.001648 0.001728 8 H -0.000803 0.000219 9 H -0.000000 0.000000 10 H -0.000000 0.000000 11 H -0.000000 0.000001 12 H -0.000138 0.001610 13 C -0.013950 -0.030113 14 C 0.001028 -0.000159 15 H 0.000161 -0.000138 16 H 0.002815 -0.001174 17 H -0.001386 0.003487 18 H 0.000371 -0.001292 19 H 0.039912 -0.016537 20 H -0.016537 0.104763 Mulliken charges and spin densities: 1 2 1 C -0.362499 -0.077145 2 C 0.168909 0.010736 3 C -0.192009 -0.002174 4 C -0.126449 0.003048 5 C -0.131645 -0.002216 6 C -0.129852 0.002980 7 C -0.171332 0.000336 8 H 0.125933 0.001597 9 H 0.126780 -0.000067 10 H 0.126090 0.000225 11 H 0.126460 -0.000137 12 H 0.120769 0.000530 13 C -0.092033 1.016663 14 C -0.476978 -0.081741 15 H 0.153796 0.009590 16 H 0.149425 0.019943 17 H 0.151387 0.064090 18 H 0.135621 -0.047219 19 H 0.151923 0.021646 20 H 0.145704 0.059315 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.064872 0.003816 2 C 0.168909 0.010736 3 C -0.071240 -0.001645 4 C 0.000011 0.002911 5 C -0.005556 -0.001991 6 C -0.003072 0.002913 7 C -0.045399 0.001933 13 C 0.043589 0.969445 14 C -0.022370 0.011882 Electronic spatial extent (au): = 1550.6266 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4306 Y= -0.1710 Z= -0.0333 Tot= 0.4645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0642 YY= -51.2129 ZZ= -56.5654 XY= 0.3423 XZ= 1.0994 YZ= -0.2605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5500 YY= 1.4012 ZZ= -3.9512 XY= 0.3423 XZ= 1.0994 YZ= -0.2605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1966 YYY= -0.4996 ZZZ= -0.1594 XYY= 4.7766 XXY= 0.5686 XXZ= 3.8463 XZZ= -7.0108 YZZ= 0.6794 YYZ= 0.0995 XYZ= -1.3211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1618.3804 YYYY= -323.3970 ZZZZ= -106.7259 XXXY= -0.3665 XXXZ= 10.1781 YYYX= 3.7957 YYYZ= -2.8411 ZZZX= 0.4946 ZZZY= 1.1330 XXYY= -323.8450 XXZZ= -307.5116 YYZZ= -80.2378 XXYZ= 0.3178 YYXZ= 0.9144 ZZXY= -3.1366 N-N= 3.979688295476D+02 E-N=-1.604347470622D+03 KE= 3.460443886102D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02483 -27.90855 -9.95846 -9.30929 2 C(13) 0.01111 12.49371 4.45807 4.16745 3 C(13) -0.00079 -0.88970 -0.31747 -0.29677 4 C(13) 0.00024 0.26783 0.09557 0.08934 5 C(13) 0.00032 0.36057 0.12866 0.12027 6 C(13) 0.00024 0.26581 0.09485 0.08867 7 C(13) -0.00023 -0.25857 -0.09226 -0.08625 8 H(1) 0.00025 1.11021 0.39615 0.37033 9 H(1) 0.00002 0.09641 0.03440 0.03216 10 H(1) 0.00008 0.33566 0.11977 0.11196 11 H(1) -0.00003 -0.14003 -0.04996 -0.04671 12 H(1) 0.00002 0.07312 0.02609 0.02439 13 C(13) 0.13355 150.13322 53.57127 50.07905 14 C(13) -0.02617 -29.42284 -10.49880 -9.81440 15 H(1) 0.00531 23.75627 8.47683 7.92424 16 H(1) 0.00945 42.26055 15.07962 14.09660 17 H(1) 0.03022 135.06602 48.19492 45.05318 18 H(1) -0.01399 -62.54288 -22.31686 -20.86206 19 H(1) 0.01052 47.00810 16.77366 15.68021 20 H(1) 0.02863 127.98886 45.66961 42.69249 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000033 0.003409 -0.003442 2 Atom 0.017637 -0.010632 -0.007005 3 Atom 0.005045 0.000578 -0.005622 4 Atom 0.000842 -0.002404 0.001562 5 Atom 0.002880 0.000025 -0.002905 6 Atom 0.001517 -0.002771 0.001254 7 Atom 0.009975 0.000849 -0.010824 8 Atom 0.007179 -0.001300 -0.005879 9 Atom 0.001491 -0.000362 -0.001128 10 Atom 0.001107 -0.000459 -0.000648 11 Atom 0.001230 -0.000451 -0.000779 12 Atom 0.002975 -0.000211 -0.002764 13 Atom -0.454382 0.789928 -0.335546 14 Atom 0.018521 -0.005758 -0.012763 15 Atom 0.014488 -0.005685 -0.008804 16 Atom 0.008236 -0.008171 -0.000065 17 Atom 0.012905 -0.003843 -0.009062 18 Atom -0.050615 -0.010658 0.061273 19 Atom -0.006936 -0.005963 0.012899 20 Atom -0.003703 0.007806 -0.004103 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.012644 -0.010480 0.007540 2 Atom -0.002268 -0.005798 0.001397 3 Atom -0.001840 -0.000744 -0.001248 4 Atom -0.000901 -0.000772 0.000132 5 Atom 0.000061 0.001130 -0.000340 6 Atom 0.001207 -0.000468 -0.000059 7 Atom -0.001340 -0.003443 0.000803 8 Atom 0.007742 -0.004384 -0.003394 9 Atom 0.001414 -0.000237 -0.000000 10 Atom 0.000108 0.000004 -0.000028 11 Atom -0.000864 0.000033 -0.000017 12 Atom -0.003246 0.000047 0.000491 13 Atom 0.310840 -0.116656 -0.496991 14 Atom 0.003657 0.005563 -0.001991 15 Atom -0.007799 -0.004213 0.000592 16 Atom -0.001406 0.012723 -0.001136 17 Atom 0.007416 0.002025 -0.000474 18 Atom 0.021013 0.036807 0.006473 19 Atom -0.002209 -0.008518 0.007554 20 Atom -0.006671 -0.006076 0.008137 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0132 -1.767 -0.630 -0.589 0.7577 0.3191 0.5693 1 C(13) Bbb -0.0079 -1.053 -0.376 -0.351 0.2169 0.6996 -0.6808 Bcc 0.0210 2.820 1.006 0.941 -0.6155 0.6394 0.4609 Baa -0.0111 -1.491 -0.532 -0.497 0.0137 0.9524 -0.3046 2 C(13) Bbb -0.0080 -1.078 -0.385 -0.360 0.2352 0.2930 0.9267 Bcc 0.0191 2.569 0.917 0.857 0.9719 -0.0843 -0.2200 Baa -0.0060 -0.802 -0.286 -0.267 0.1013 0.2136 0.9717 3 C(13) Bbb 0.0003 0.035 0.013 0.012 0.3170 0.9189 -0.2350 Bcc 0.0057 0.767 0.274 0.256 0.9430 -0.3318 -0.0254 Baa -0.0026 -0.354 -0.126 -0.118 0.2540 0.9671 0.0164 4 C(13) Bbb 0.0005 0.067 0.024 0.022 0.7769 -0.2141 0.5921 Bcc 0.0021 0.287 0.102 0.096 -0.5761 0.1377 0.8057 Baa -0.0032 -0.423 -0.151 -0.141 -0.1840 0.1079 0.9770 5 C(13) Bbb 0.0001 0.008 0.003 0.003 0.0210 0.9942 -0.1059 Bcc 0.0031 0.415 0.148 0.138 0.9827 -0.0010 0.1852 Baa -0.0031 -0.414 -0.148 -0.138 -0.2548 0.9669 -0.0144 6 C(13) Bbb 0.0010 0.133 0.048 0.045 0.4674 0.1362 0.8735 Bcc 0.0021 0.281 0.100 0.094 0.8465 0.2159 -0.4867 Baa -0.0114 -1.531 -0.546 -0.511 0.1559 -0.0476 0.9866 7 C(13) Bbb 0.0007 0.089 0.032 0.030 0.1510 0.9882 0.0238 Bcc 0.0107 1.442 0.514 0.481 0.9762 -0.1453 -0.1613 Baa -0.0077 -4.105 -1.465 -1.369 0.0451 0.4253 0.9039 8 H(1) Bbb -0.0056 -3.014 -1.075 -1.005 -0.5677 0.7554 -0.3271 Bcc 0.0133 7.119 2.540 2.375 0.8220 0.4984 -0.2755 Baa -0.0012 -0.665 -0.237 -0.222 0.3629 -0.5805 0.7289 9 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 -0.3089 0.6631 0.6819 Bcc 0.0023 1.210 0.432 0.403 0.8791 0.4726 -0.0614 Baa -0.0007 -0.348 -0.124 -0.116 -0.0115 0.1505 0.9885 10 H(1) Bbb -0.0005 -0.246 -0.088 -0.082 -0.0674 0.9862 -0.1510 Bcc 0.0011 0.594 0.212 0.198 0.9977 0.0683 0.0012 Baa -0.0008 -0.435 -0.155 -0.145 0.3871 0.9195 0.0680 11 H(1) Bbb -0.0008 -0.416 -0.148 -0.139 -0.0408 -0.0566 0.9976 Bcc 0.0016 0.851 0.304 0.284 0.9211 -0.3889 0.0156 Baa -0.0030 -1.610 -0.575 -0.537 -0.2391 -0.4289 0.8711 12 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 0.4740 0.7314 0.4903 Bcc 0.0050 2.670 0.953 0.891 0.8474 -0.5302 -0.0284 Baa -0.5278 -70.823 -25.271 -23.624 0.9560 -0.2694 -0.1162 13 C(13) Bbb -0.5234 -70.237 -25.062 -23.428 0.1992 0.3052 0.9312 Bcc 1.0512 141.059 50.333 47.052 0.2153 0.9134 -0.3455 Baa -0.0145 -1.948 -0.695 -0.650 -0.1902 0.2925 0.9372 14 C(13) Bbb -0.0054 -0.723 -0.258 -0.241 -0.0727 0.9478 -0.3106 Bcc 0.0199 2.670 0.953 0.891 0.9790 0.1272 0.1590 Baa -0.0099 -5.267 -1.879 -1.757 0.2774 0.3929 0.8767 15 H(1) Bbb -0.0079 -4.235 -1.511 -1.413 0.2150 0.8640 -0.4552 Bcc 0.0178 9.502 3.390 3.169 0.9364 -0.3148 -0.1552 Baa -0.0093 -4.966 -1.772 -1.656 -0.5798 0.0918 0.8096 16 H(1) Bbb -0.0083 -4.422 -1.578 -1.475 0.1104 0.9933 -0.0336 Bcc 0.0176 9.388 3.350 3.131 0.8072 -0.0699 0.5861 Baa -0.0096 -5.140 -1.834 -1.714 -0.1878 0.3167 0.9298 17 H(1) Bbb -0.0062 -3.310 -1.181 -1.104 -0.3038 0.8815 -0.3616 Bcc 0.0158 8.450 3.015 2.819 0.9341 0.3503 0.0693 Baa -0.0676 -36.075 -12.872 -12.033 0.9180 -0.3107 -0.2466 18 H(1) Bbb -0.0065 -3.468 -1.238 -1.157 0.2563 0.9391 -0.2289 Bcc 0.0741 39.543 14.110 13.190 0.3027 0.1469 0.9417 Baa -0.0102 -5.468 -1.951 -1.824 0.8707 -0.2727 0.4094 19 H(1) Bbb -0.0083 -4.439 -1.584 -1.481 0.3689 0.9125 -0.1768 Bcc 0.0186 9.907 3.535 3.305 -0.3253 0.3049 0.8951 Baa -0.0101 -5.412 -1.931 -1.805 0.6051 -0.1311 0.7853 20 H(1) Bbb -0.0057 -3.046 -1.087 -1.016 0.6823 0.5937 -0.4266 Bcc 0.0159 8.458 3.018 2.821 -0.4103 0.7940 0.4487 --------------------------------------------------------------------------------- B after Tr= -0.065673 0.209080 0.005308 Rot= 0.998740 -0.019673 -0.005307 -0.045865 Ang= -5.75 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,14,B16,13,A15,1,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=1.5181559 B2=1.39950067 B3=1.39678674 B4=1.39488734 B5=1.39714823 B6=1.4025503 B7=1.08758325 B8=1.08717133 B9=1.08683884 B10=1.08710504 B11=1.08802849 B12=1.49902923 B13=1.49249921 B14=1.09600197 B15=1.09893599 B16=1.1058577 B17=1.08777419 B18=1.10284673 B19=1.10644181 A1=121.2171359 A2=120.9872659 A3=120.10434377 A4=119.4908278 A5=118.33961336 A6=119.17002396 A7=119.77466469 A8=120.27193865 A9=120.13582194 A10=119.67303025 A11=114.2776259 A12=121.2695963 A13=111.76461418 A14=111.62825081 A15=112.24714049 A16=117.80892824 A17=109.59722548 A18=108.67311458 D1=179.51568239 D2=0.06291341 D3=0.03488212 D4=-0.16417633 D5=-179.63510685 D6=179.9039073 D7=179.97275851 D8=-179.83467346 D9=-179.91444486 D10=125.01251198 D11=164.0189918 D12=-164.82338123 D13=-43.64460688 D14=75.40088363 D15=-32.45403163 D16=-112.46383617 D17=1.2349823 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 2-propylbenz yl radical\\0,2\C,-0.0239990825,0.2729792896,0.0479181753\C,-0.0204396 778,0.1435352749,1.5605413617\C,1.1239267333,-0.2728687238,2.250204585 8\C,1.124883886,-0.3806778868,3.6428242318\C,-0.0255530356,-0.07305199 86,4.3691656678\C,-1.175520838,0.3419276287,3.6928601616\C,-1.17113670 26,0.4477099659,2.3025126996\H,-2.0699040168,0.7668724848,1.7798369537 \H,-2.0772768463,0.5838451062,4.249864225\H,-0.0279745259,-0.156409539 5,5.452800436\H,2.0246860394,-0.707172403,4.1581443087\H,2.0247531966, -0.5159337294,1.690528707\C,-1.1069211105,-0.506878273,-0.6348634077\C ,-1.4848031707,-0.2305065754,-2.0520358486\H,-2.4472467687,-0.68575258 5,-2.3121775615\H,-1.5532797153,0.8482853145,-2.2499735206\H,-0.742242 9591,-0.628205492,-2.7685281086\H,-1.4203978167,-1.444417015,-0.180984 4058\H,-0.1182264248,1.3354914335,-0.2321890568\H,0.9689481963,-0.0287 534332,-0.3357829252\\Version=ES64L-G16RevC.01\State=2-A\HF=-349.52775 98\S2=0.754014\S2-1=0.\S2A=0.750012\RMSD=4.426e-09\RMSF=4.627e-06\Dipo le=0.0261064,-0.0052706,-0.1808092\Quadrupole=0.6738808,-2.7214834,2.0 476026,-1.1171734,-0.0856184,-0.3780838\PG=C01 [X(C9H11)]\\@ The archive entry for this job was punched. I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 20 minutes 56.8 seconds. Elapsed time: 0 days 0 hours 21 minutes 0.9 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:22:51 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-1704971/147302/Gau-2844057.chk" ---------------------------- C9H11 2-propylbenzyl radical ---------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,-0.0239990825,0.2729792896,0.0479181753 C,0,-0.0204396778,0.1435352749,1.5605413617 C,0,1.1239267333,-0.2728687238,2.2502045858 C,0,1.124883886,-0.3806778868,3.6428242318 C,0,-0.0255530356,-0.0730519986,4.3691656678 C,0,-1.175520838,0.3419276287,3.6928601616 C,0,-1.1711367026,0.4477099659,2.3025126996 H,0,-2.0699040168,0.7668724848,1.7798369537 H,0,-2.0772768463,0.5838451062,4.249864225 H,0,-0.0279745259,-0.1564095395,5.452800436 H,0,2.0246860394,-0.707172403,4.1581443087 H,0,2.0247531966,-0.5159337294,1.690528707 C,0,-1.1069211105,-0.506878273,-0.6348634077 C,0,-1.4848031707,-0.2305065754,-2.0520358486 H,0,-2.4472467687,-0.685752585,-2.3121775615 H,0,-1.5532797153,0.8482853145,-2.2499735206 H,0,-0.7422429591,-0.628205492,-2.7685281086 H,0,-1.4203978167,-1.444417015,-0.1809844058 H,0,-0.1182264248,1.3354914335,-0.2321890568 H,0,0.9689481963,-0.0287534332,-0.3357829252 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5182 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.499 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1028 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.1064 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3995 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4026 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.088 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3949 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3971 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4925 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.096 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 114.2776 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.5972 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.6731 calculate D2E/DX2 analytically ! ! A4 A(13,1,19) 108.8932 calculate D2E/DX2 analytically ! ! A5 A(13,1,20) 110.3946 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 104.5561 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2171 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4425 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3396 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9873 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.3397 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.673 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1043 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7597 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1358 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4908 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2719 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2372 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1728 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0526 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7747 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.905 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.17 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.9247 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 121.2696 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 117.8089 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 118.8704 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 111.7646 calculate D2E/DX2 analytically ! ! A29 A(13,14,16) 111.6283 calculate D2E/DX2 analytically ! ! A30 A(13,14,17) 112.2471 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.0764 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 106.6479 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 106.1515 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 125.0125 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -55.3143 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -112.4638 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 67.2093 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 1.235 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) -179.0918 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 164.019 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -32.454 calculate D2E/DX2 analytically ! ! D9 D(19,1,13,14) 41.1127 calculate D2E/DX2 analytically ! ! D10 D(19,1,13,18) -155.3603 calculate D2E/DX2 analytically ! ! D11 D(20,1,13,14) -73.1329 calculate D2E/DX2 analytically ! ! D12 D(20,1,13,18) 90.3941 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 179.5157 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) -0.5069 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -0.1642 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) 179.8133 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) -179.5109 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 0.6825 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 0.1716 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) -179.6351 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0629 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) 179.933 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) -179.9144 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) -0.0444 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0349 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) 179.9728 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) -179.8347 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) 0.1032 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0275 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 179.9909 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) -179.9654 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.053 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) -0.0777 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 179.7275 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 179.9039 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) -0.2909 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) -164.8234 calculate D2E/DX2 analytically ! ! D38 D(1,13,14,16) -43.6446 calculate D2E/DX2 analytically ! ! D39 D(1,13,14,17) 75.4009 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,15) 31.8199 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,16) 152.9986 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,17) -87.9559 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 -0.023999 0.272979 0.047918 2 6 0 -0.020440 0.143535 1.560541 3 6 0 1.123927 -0.272869 2.250205 4 6 0 1.124884 -0.380678 3.642824 5 6 0 -0.025553 -0.073052 4.369166 6 6 0 -1.175521 0.341928 3.692860 7 6 0 -1.171137 0.447710 2.302513 8 1 0 -2.069904 0.766872 1.779837 9 1 0 -2.077277 0.583845 4.249864 10 1 0 -0.027975 -0.156410 5.452800 11 1 0 2.024686 -0.707172 4.158144 12 1 0 2.024753 -0.515934 1.690529 13 6 0 -1.106921 -0.506878 -0.634863 14 6 0 -1.484803 -0.230507 -2.052036 15 1 0 -2.447247 -0.685753 -2.312178 16 1 0 -1.553280 0.848285 -2.249974 17 1 0 -0.742243 -0.628205 -2.768528 18 1 0 -1.420398 -1.444417 -0.180984 19 1 0 -0.118226 1.335491 -0.232189 20 1 0 0.968948 -0.028753 -0.335783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518156 0.000000 3 C 2.542784 1.399501 0.000000 4 C 3.830215 2.433612 1.396787 0.000000 5 C 4.335080 2.816968 2.418931 1.394887 0.000000 6 C 3.823135 2.433178 2.783287 2.411747 1.397148 7 C 2.535676 1.402550 2.406094 2.784667 2.419630 8 H 2.725656 2.153356 3.391587 3.872243 3.404331 9 H 4.687103 3.414222 3.870439 3.398917 2.157618 10 H 5.421913 3.903806 3.405446 2.157636 1.086839 11 H 4.695931 3.413764 2.154117 1.087105 2.156413 12 H 2.741886 2.152814 1.088028 2.153954 3.402205 13 C 1.499029 2.534419 3.654458 4.826540 5.137886 14 C 2.607154 3.915991 5.031554 6.266135 6.586807 15 H 3.515871 4.644896 5.808535 6.950916 7.133046 16 H 2.819571 4.167289 5.355000 6.588473 6.855349 17 H 3.043087 4.456167 5.366240 6.682280 7.195034 18 H 2.225259 2.741238 3.709015 4.715030 4.952787 19 H 1.102847 2.155042 3.208122 4.416592 4.813008 20 H 1.106442 2.145837 2.602103 3.997184 4.809110 6 7 8 9 10 6 C 0.000000 7 C 1.394373 0.000000 8 H 2.154102 1.087583 0.000000 9 H 1.087171 2.152162 2.476810 0.000000 10 H 2.159304 3.405304 4.302626 2.488910 0.000000 11 H 3.399768 3.871744 4.959317 4.301307 2.488552 12 H 3.871306 3.393648 4.291828 4.958464 4.300888 13 C 4.410711 3.089262 2.894919 5.098218 6.192464 14 C 5.781623 4.418196 4.002544 6.381860 7.645287 15 H 6.223656 4.920220 4.358565 6.693964 8.150335 16 H 5.976318 4.586025 4.063607 6.526285 7.916356 17 H 6.548162 5.201634 4.939287 7.246324 8.265774 18 H 4.272899 3.132097 3.025968 4.917088 5.944522 19 H 4.184621 2.884699 2.860179 4.948904 5.878182 20 H 4.578877 3.430391 3.787280 5.539217 5.875189 11 12 13 14 15 11 H 0.000000 12 H 2.475015 0.000000 13 C 5.728875 3.900630 0.000000 14 C 7.149130 5.138603 1.492499 0.000000 15 H 7.865348 6.004105 2.154496 1.096002 0.000000 16 H 7.502350 5.494631 2.155060 1.098936 1.776603 17 H 7.459284 5.249006 2.168003 1.105858 1.765957 18 H 5.589291 4.029108 1.087774 2.231269 2.484346 19 H 5.295241 3.423008 2.129317 2.762558 3.719693 20 H 4.665856 2.336238 2.151113 3.001187 4.001021 16 17 18 19 20 16 H 0.000000 17 H 1.762585 0.000000 18 H 3.091093 2.796690 0.000000 19 H 2.523530 3.267800 3.070206 0.000000 20 H 3.285568 3.034101 2.781554 1.747525 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 -1.369350 -0.577396 -0.470100 2 6 0 0.096777 -0.261802 -0.234157 3 6 0 1.029250 -1.278971 -0.000778 4 6 0 2.378786 -0.983850 0.205785 5 6 0 2.816851 0.340268 0.182995 6 6 0 1.895975 1.365523 -0.046923 7 6 0 0.549869 1.065422 -0.252384 8 1 0 -0.164252 1.866995 -0.426595 9 1 0 2.227396 2.400762 -0.066455 10 1 0 3.866219 0.573031 0.343827 11 1 0 3.085834 -1.789610 0.386428 12 1 0 0.694985 -2.314174 0.019864 13 6 0 -2.309719 0.134791 0.454878 14 6 0 -3.768934 0.227536 0.155468 15 1 0 -4.262318 0.989081 0.770156 16 1 0 -3.951062 0.471161 -0.900532 17 1 0 -4.296989 -0.725055 0.346908 18 1 0 -1.966835 0.342278 1.466130 19 1 0 -1.637792 -0.331440 -1.511116 20 1 0 -1.512227 -1.672157 -0.397314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5220725 0.8634440 0.7562569 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 397.9688295476 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-1704971/147302/Gau-2844057.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 = 0.7540 S= 0.5020 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) = -349.527759815 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0101 = 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 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 **** Warning!!: The largest alpha MO coefficient is 0.10227347D+02 **** Warning!!: The largest beta MO coefficient is 0.10221510D+02 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= 2.36D+02 5.10D+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= 4.59D+01 1.03D+00. 60 vectors produced by pass 2 Test12= 1.28D-14 1.59D-09 XBig12= 3.17D-01 5.70D-02. 60 vectors produced by pass 3 Test12= 1.28D-14 1.59D-09 XBig12= 1.20D-03 4.06D-03. 60 vectors produced by pass 4 Test12= 1.28D-14 1.59D-09 XBig12= 4.18D-06 2.30D-04. 60 vectors produced by pass 5 Test12= 1.28D-14 1.59D-09 XBig12= 1.07D-08 1.02D-05. 27 vectors produced by pass 6 Test12= 1.28D-14 1.59D-09 XBig12= 2.94D-11 5.77D-07. 3 vectors produced by pass 7 Test12= 1.28D-14 1.59D-09 XBig12= 7.96D-14 2.97D-08. 1 vectors produced by pass 8 Test12= 1.28D-14 1.59D-09 XBig12= 2.54D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 391 with 63 vectors. Isotropic polarizability for W= 0.000000 88.91 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 -- -10.19051 -10.18892 -10.18846 -10.18425 -10.18410 Alpha occ. eigenvalues -- -10.18290 -10.18204 -10.18091 -10.17967 -0.84910 Alpha occ. eigenvalues -- -0.79193 -0.74210 -0.73638 -0.67949 -0.60015 Alpha occ. eigenvalues -- -0.58900 -0.56239 -0.50629 -0.45876 -0.45439 Alpha occ. eigenvalues -- -0.42974 -0.42261 -0.41325 -0.40975 -0.38687 Alpha occ. eigenvalues -- -0.37221 -0.35759 -0.34388 -0.33337 -0.32759 Alpha occ. eigenvalues -- -0.24347 -0.23747 -0.18312 Alpha virt. eigenvalues -- 0.00422 0.00744 0.09747 0.10956 0.12844 Alpha virt. eigenvalues -- 0.13472 0.15206 0.15802 0.17017 0.17504 Alpha virt. eigenvalues -- 0.18232 0.19024 0.19411 0.20013 0.25250 Alpha virt. eigenvalues -- 0.26232 0.29210 0.31188 0.32752 0.33327 Alpha virt. eigenvalues -- 0.35533 0.46869 0.50852 0.51643 0.53292 Alpha virt. eigenvalues -- 0.54631 0.55312 0.56837 0.57483 0.58136 Alpha virt. eigenvalues -- 0.59377 0.60225 0.61454 0.61840 0.62153 Alpha virt. eigenvalues -- 0.63462 0.65722 0.66413 0.68942 0.70777 Alpha virt. eigenvalues -- 0.72302 0.76885 0.79852 0.80387 0.83271 Alpha virt. eigenvalues -- 0.84266 0.84854 0.85810 0.86690 0.88812 Alpha virt. eigenvalues -- 0.89450 0.91693 0.92622 0.92949 0.95246 Alpha virt. eigenvalues -- 0.95418 0.97194 0.99244 1.03309 1.08838 Alpha virt. eigenvalues -- 1.11122 1.15259 1.17514 1.19654 1.22439 Alpha virt. eigenvalues -- 1.28185 1.32546 1.41483 1.43519 1.45343 Alpha virt. eigenvalues -- 1.46263 1.47392 1.49843 1.50131 1.52178 Alpha virt. eigenvalues -- 1.55548 1.74154 1.77034 1.79900 1.82380 Alpha virt. eigenvalues -- 1.82529 1.89573 1.90834 1.92576 1.92904 Alpha virt. eigenvalues -- 1.98167 1.99639 2.03732 2.06866 2.07231 Alpha virt. eigenvalues -- 2.12372 2.14079 2.15279 2.18204 2.21217 Alpha virt. eigenvalues -- 2.22106 2.27001 2.31042 2.31718 2.34117 Alpha virt. eigenvalues -- 2.37450 2.42654 2.48044 2.57158 2.59153 Alpha virt. eigenvalues -- 2.64706 2.68247 2.69311 2.73270 2.74630 Alpha virt. eigenvalues -- 2.76114 2.80659 2.90814 3.06923 3.41554 Alpha virt. eigenvalues -- 4.09407 4.10749 4.12473 4.15026 4.30293 Alpha virt. eigenvalues -- 4.34128 4.35372 4.46235 4.70470 Beta occ. eigenvalues -- -10.19026 -10.18939 -10.18422 -10.18406 -10.18291 Beta occ. eigenvalues -- -10.18208 -10.18089 -10.18057 -10.17518 -0.84842 Beta occ. eigenvalues -- -0.78175 -0.73697 -0.73466 -0.67773 -0.59861 Beta occ. eigenvalues -- -0.58339 -0.54830 -0.50543 -0.45529 -0.45197 Beta occ. eigenvalues -- -0.42728 -0.41405 -0.41189 -0.40234 -0.38324 Beta occ. eigenvalues -- -0.36726 -0.35496 -0.34118 -0.33222 -0.32630 Beta occ. eigenvalues -- -0.24333 -0.23607 Beta virt. eigenvalues -- -0.03516 0.00504 0.00859 0.09867 0.11105 Beta virt. eigenvalues -- 0.13094 0.13681 0.15630 0.16021 0.17129 Beta virt. eigenvalues -- 0.18027 0.18612 0.19352 0.19738 0.20238 Beta virt. eigenvalues -- 0.25487 0.27278 0.29837 0.31210 0.32832 Beta virt. eigenvalues -- 0.33579 0.35605 0.47190 0.50934 0.51918 Beta virt. eigenvalues -- 0.53597 0.55384 0.55467 0.57072 0.58281 Beta virt. eigenvalues -- 0.59267 0.60084 0.60305 0.61769 0.61944 Beta virt. eigenvalues -- 0.62783 0.63596 0.66021 0.66763 0.69762 Beta virt. eigenvalues -- 0.71616 0.72949 0.77431 0.80291 0.81111 Beta virt. eigenvalues -- 0.83522 0.84287 0.84942 0.86194 0.86813 Beta virt. eigenvalues -- 0.89318 0.90235 0.92006 0.92925 0.93510 Beta virt. eigenvalues -- 0.95335 0.95812 0.97455 0.99661 1.04236 Beta virt. eigenvalues -- 1.09024 1.11235 1.15484 1.17789 1.19945 Beta virt. eigenvalues -- 1.22777 1.28501 1.32868 1.41844 1.43606 Beta virt. eigenvalues -- 1.45481 1.46536 1.48762 1.50093 1.50318 Beta virt. eigenvalues -- 1.52195 1.56526 1.75343 1.77460 1.80103 Beta virt. eigenvalues -- 1.82680 1.82884 1.89644 1.91068 1.92706 Beta virt. eigenvalues -- 1.96916 1.98284 2.00035 2.04339 2.07548 Beta virt. eigenvalues -- 2.08089 2.13321 2.14136 2.15395 2.19365 Beta virt. eigenvalues -- 2.21379 2.23474 2.27274 2.31130 2.31735 Beta virt. eigenvalues -- 2.34420 2.38068 2.44350 2.49146 2.57477 Beta virt. eigenvalues -- 2.59242 2.64975 2.68566 2.70290 2.73354 Beta virt. eigenvalues -- 2.74641 2.76172 2.80843 2.90896 3.06967 Beta virt. eigenvalues -- 3.41570 4.09503 4.11626 4.12931 4.15326 Beta virt. eigenvalues -- 4.30335 4.34154 4.36292 4.46939 4.70498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139685 0.357112 -0.047206 0.006899 0.000374 0.006284 2 C 0.357112 4.638613 0.547013 -0.019932 -0.034470 -0.018169 3 C -0.047206 0.547013 4.977557 0.517481 -0.035987 -0.046284 4 C 0.006899 -0.019932 0.517481 4.872598 0.553496 -0.026583 5 C 0.000374 -0.034470 -0.035987 0.553496 4.855459 0.546872 6 C 0.006284 -0.018169 -0.046284 -0.026583 0.546872 4.871402 7 C -0.070001 0.538144 -0.041628 -0.047164 -0.035041 0.524125 8 H -0.010181 -0.046571 0.006523 0.000357 0.004818 -0.045707 9 H -0.000187 0.003535 0.000888 0.004607 -0.043464 0.356321 10 H 0.000008 0.000722 0.004661 -0.043320 0.358307 -0.043225 11 H -0.000175 0.003708 -0.039561 0.355938 -0.043596 0.004613 12 H -0.011363 -0.042890 0.350992 -0.047668 0.004839 0.000349 13 C 0.382577 -0.036569 0.000767 -0.000162 0.000016 0.000232 14 C -0.039534 0.002568 -0.000117 0.000002 -0.000000 0.000003 15 H 0.003511 -0.000077 0.000001 -0.000000 0.000000 -0.000000 16 H -0.005380 0.000134 -0.000002 -0.000000 0.000000 -0.000001 17 H -0.001531 -0.000032 0.000004 -0.000000 0.000000 0.000000 18 H -0.050190 -0.000179 0.000982 -0.000039 -0.000013 -0.000109 19 H 0.353915 -0.024994 0.000928 -0.000234 0.000032 -0.000113 20 H 0.347884 -0.036574 -0.005002 0.000172 0.000004 -0.000157 7 8 9 10 11 12 1 C -0.070001 -0.010181 -0.000187 0.000008 -0.000175 -0.011363 2 C 0.538144 -0.046571 0.003535 0.000722 0.003708 -0.042890 3 C -0.041628 0.006523 0.000888 0.004661 -0.039561 0.350992 4 C -0.047164 0.000357 0.004607 -0.043320 0.355938 -0.047668 5 C -0.035041 0.004818 -0.043464 0.358307 -0.043596 0.004839 6 C 0.524125 -0.045707 0.356321 -0.043225 0.004613 0.000349 7 C 4.978277 0.353359 -0.040108 0.004632 0.000828 0.006818 8 H 0.353359 0.607705 -0.005531 -0.000178 0.000018 -0.000174 9 H -0.040108 -0.005531 0.602868 -0.005536 -0.000192 0.000018 10 H 0.004632 -0.000178 -0.005536 0.603653 -0.005632 -0.000181 11 H 0.000828 0.000018 -0.000192 -0.005632 0.603266 -0.005670 12 H 0.006818 -0.000174 0.000018 -0.000181 -0.005670 0.614963 13 C -0.002077 0.008446 -0.000001 0.000000 0.000001 0.000056 14 C 0.000527 -0.000352 -0.000000 0.000000 -0.000000 -0.000008 15 H -0.000015 0.000006 0.000000 -0.000000 0.000000 0.000000 16 H -0.000019 -0.000030 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000006 0.000012 0.000000 0.000000 0.000000 0.000002 18 H 0.000174 0.000284 0.000002 -0.000000 0.000000 0.000017 19 H -0.005425 0.001024 0.000000 -0.000000 0.000003 0.000057 20 H 0.005921 0.000238 0.000003 -0.000000 -0.000010 0.009073 13 14 15 16 17 18 1 C 0.382577 -0.039534 0.003511 -0.005380 -0.001531 -0.050190 2 C -0.036569 0.002568 -0.000077 0.000134 -0.000032 -0.000179 3 C 0.000767 -0.000117 0.000001 -0.000002 0.000004 0.000982 4 C -0.000162 0.000002 -0.000000 -0.000000 -0.000000 -0.000039 5 C 0.000016 -0.000000 0.000000 0.000000 0.000000 -0.000013 6 C 0.000232 0.000003 -0.000000 -0.000001 0.000000 -0.000109 7 C -0.002077 0.000527 -0.000015 -0.000019 0.000006 0.000174 8 H 0.008446 -0.000352 0.000006 -0.000030 0.000012 0.000284 9 H -0.000001 -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 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000056 -0.000008 0.000000 -0.000000 0.000002 0.000017 13 C 5.197483 0.370298 -0.026161 -0.040162 -0.042243 0.371489 14 C 0.370298 5.088024 0.371811 0.373601 0.361410 -0.045863 15 H -0.026161 0.371811 0.562997 -0.027461 -0.034506 -0.003825 16 H -0.040162 0.373601 -0.027461 0.577420 -0.038249 0.004511 17 H -0.042243 0.361410 -0.034506 -0.038249 0.600946 0.000804 18 H 0.371489 -0.045863 -0.003825 0.004511 0.000804 0.580828 19 H -0.045079 -0.005815 0.000084 0.006762 -0.000612 0.005375 20 H -0.046880 0.000423 -0.000160 -0.000550 0.002601 0.000130 19 20 1 C 0.353915 0.347884 2 C -0.024994 -0.036574 3 C 0.000928 -0.005002 4 C -0.000234 0.000172 5 C 0.000032 0.000004 6 C -0.000113 -0.000157 7 C -0.005425 0.005921 8 H 0.001024 0.000238 9 H 0.000000 0.000003 10 H -0.000000 -0.000000 11 H 0.000003 -0.000010 12 H 0.000057 0.009073 13 C -0.045079 -0.046880 14 C -0.005815 0.000423 15 H 0.000084 -0.000160 16 H 0.006762 -0.000550 17 H -0.000612 0.002601 18 H 0.005375 0.000130 19 H 0.604606 -0.042438 20 H -0.042438 0.619620 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.070688 0.007130 0.000128 -0.000022 -0.000009 -0.000108 2 C 0.007130 0.036633 -0.003707 0.000125 0.000123 -0.000824 3 C 0.000128 -0.003707 0.000303 -0.000617 -0.000060 0.000131 4 C -0.000022 0.000125 -0.000617 0.003281 0.000499 -0.000106 5 C -0.000009 0.000123 -0.000060 0.000499 -0.002300 -0.000607 6 C -0.000108 -0.000824 0.000131 -0.000106 -0.000607 0.005248 7 C -0.000675 -0.011287 0.002348 -0.000172 0.000066 -0.001725 8 H -0.001041 -0.002362 0.000233 -0.000018 -0.000011 0.000678 9 H 0.000002 -0.000045 0.000005 -0.000001 0.000050 0.000250 10 H -0.000000 -0.000023 0.000014 -0.000021 0.000040 -0.000094 11 H 0.000002 -0.000017 -0.000048 0.000086 0.000002 -0.000001 12 H 0.000066 -0.000885 -0.000868 0.000020 -0.000015 -0.000006 13 C -0.025029 -0.013240 0.000461 -0.000010 0.000004 0.000200 14 C -0.001863 0.000277 0.000003 -0.000000 -0.000000 -0.000001 15 H 0.000153 0.000017 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.001197 0.000114 -0.000003 0.000000 -0.000000 -0.000000 17 H -0.000468 -0.000086 0.000001 0.000000 0.000000 0.000000 18 H 0.002099 0.001551 -0.000070 0.000000 -0.000002 0.000003 19 H 0.005644 0.006669 -0.000430 0.000006 0.000002 -0.000070 20 H 0.006336 -0.009428 -0.000000 -0.000001 -0.000001 0.000013 7 8 9 10 11 12 1 C -0.000675 -0.001041 0.000002 -0.000000 0.000002 0.000066 2 C -0.011287 -0.002362 -0.000045 -0.000023 -0.000017 -0.000885 3 C 0.002348 0.000233 0.000005 0.000014 -0.000048 -0.000868 4 C -0.000172 -0.000018 -0.000001 -0.000021 0.000086 0.000020 5 C 0.000066 -0.000011 0.000050 0.000040 0.000002 -0.000015 6 C -0.001725 0.000678 0.000250 -0.000094 -0.000001 -0.000006 7 C 0.011897 -0.002341 -0.000258 0.000003 0.000004 0.000294 8 H -0.002341 0.000991 0.000090 0.000003 0.000000 0.000010 9 H -0.000258 0.000090 -0.000169 0.000008 0.000000 0.000000 10 H 0.000003 0.000003 0.000008 0.000289 0.000005 0.000002 11 H 0.000004 0.000000 0.000000 0.000005 -0.000195 0.000023 12 H 0.000294 0.000010 0.000000 0.000002 0.000023 0.000583 13 C 0.002210 0.006354 0.000001 0.000000 0.000000 -0.000152 14 C -0.000065 -0.000076 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000003 -0.000018 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.000019 -0.000065 -0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000015 0.000012 0.000000 0.000000 0.000000 0.000002 18 H -0.000037 -0.000258 -0.000000 -0.000000 -0.000000 -0.000017 19 H -0.001648 -0.000803 -0.000000 -0.000000 -0.000000 -0.000138 20 H 0.001728 0.000219 0.000000 0.000000 0.000001 0.001610 13 14 15 16 17 18 1 C -0.025029 -0.001863 0.000153 0.001197 -0.000468 0.002099 2 C -0.013240 0.000277 0.000017 0.000114 -0.000086 0.001551 3 C 0.000461 0.000003 -0.000000 -0.000003 0.000001 -0.000070 4 C -0.000010 -0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000002 6 C 0.000200 -0.000001 -0.000000 -0.000000 0.000000 0.000003 7 C 0.002210 -0.000065 -0.000003 -0.000019 0.000015 -0.000037 8 H 0.006354 -0.000076 -0.000018 -0.000065 0.000012 -0.000258 9 H 0.000001 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 0.000000 -0.000000 12 H -0.000152 -0.000000 -0.000000 -0.000001 0.000002 -0.000017 13 C 1.171149 -0.022202 -0.006757 -0.012867 -0.030698 -0.008696 14 C -0.022202 -0.079421 0.005850 0.006467 0.006151 0.002271 15 H -0.006757 0.005850 0.014516 0.004287 -0.009520 0.001042 16 H -0.012867 0.006467 0.004287 0.034780 -0.015885 0.000298 17 H -0.030698 0.006151 -0.009520 -0.015885 0.113832 -0.001368 18 H -0.008696 0.002271 0.001042 0.000298 -0.001368 -0.043114 19 H -0.013950 0.001028 0.000161 0.002815 -0.001386 0.000371 20 H -0.030113 -0.000159 -0.000138 -0.001174 0.003487 -0.001292 19 20 1 C 0.005644 0.006336 2 C 0.006669 -0.009428 3 C -0.000430 -0.000000 4 C 0.000006 -0.000001 5 C 0.000002 -0.000001 6 C -0.000070 0.000013 7 C -0.001648 0.001728 8 H -0.000803 0.000219 9 H -0.000000 0.000000 10 H -0.000000 0.000000 11 H -0.000000 0.000001 12 H -0.000138 0.001610 13 C -0.013950 -0.030113 14 C 0.001028 -0.000159 15 H 0.000161 -0.000138 16 H 0.002815 -0.001174 17 H -0.001386 0.003487 18 H 0.000371 -0.001292 19 H 0.039911 -0.016537 20 H -0.016537 0.104763 Mulliken charges and spin densities: 1 2 1 C -0.362500 -0.077145 2 C 0.168909 0.010736 3 C -0.192009 -0.002175 4 C -0.126448 0.003048 5 C -0.131646 -0.002217 6 C -0.129852 0.002981 7 C -0.171332 0.000335 8 H 0.125933 0.001597 9 H 0.126780 -0.000067 10 H 0.126090 0.000225 11 H 0.126460 -0.000137 12 H 0.120769 0.000530 13 C -0.092032 1.016663 14 C -0.476978 -0.081741 15 H 0.153796 0.009590 16 H 0.149425 0.019943 17 H 0.151387 0.064090 18 H 0.135621 -0.047219 19 H 0.151923 0.021646 20 H 0.145704 0.059315 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.064872 0.003816 2 C 0.168909 0.010736 3 C -0.071240 -0.001645 4 C 0.000011 0.002911 5 C -0.005556 -0.001991 6 C -0.003072 0.002914 7 C -0.045399 0.001932 13 C 0.043589 0.969445 14 C -0.022370 0.011882 APT charges: 1 1 C 0.136667 2 C 0.066660 3 C -0.054687 4 C 0.001177 5 C -0.041949 6 C 0.009888 7 C -0.067220 8 H 0.025310 9 H 0.006901 10 H 0.010837 11 H 0.006954 12 H 0.013612 13 C 0.038665 14 C 0.086371 15 H -0.030410 16 H -0.025877 17 H -0.049201 18 H -0.015313 19 H -0.060558 20 H -0.057827 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018282 2 C 0.066660 3 C -0.041075 4 C 0.008131 5 C -0.031111 6 C 0.016789 7 C -0.041910 13 C 0.023352 14 C -0.019118 Electronic spatial extent (au): = 1550.6266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4306 Y= -0.1710 Z= -0.0333 Tot= 0.4645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0642 YY= -51.2129 ZZ= -56.5654 XY= 0.3423 XZ= 1.0994 YZ= -0.2605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5500 YY= 1.4012 ZZ= -3.9512 XY= 0.3423 XZ= 1.0994 YZ= -0.2605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1966 YYY= -0.4996 ZZZ= -0.1594 XYY= 4.7766 XXY= 0.5686 XXZ= 3.8463 XZZ= -7.0108 YZZ= 0.6794 YYZ= 0.0995 XYZ= -1.3211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1618.3806 YYYY= -323.3971 ZZZZ= -106.7259 XXXY= -0.3665 XXXZ= 10.1781 YYYX= 3.7957 YYYZ= -2.8411 ZZZX= 0.4946 ZZZY= 1.1330 XXYY= -323.8451 XXZZ= -307.5116 YYZZ= -80.2378 XXYZ= 0.3178 YYXZ= 0.9144 ZZXY= -3.1366 N-N= 3.979688295476D+02 E-N=-1.604347466411D+03 KE= 3.460443873734D+02 Exact polarizability: 123.934 0.219 92.250 7.420 -0.984 50.557 Approx polarizability: 168.255 0.400 153.798 14.775 -3.237 74.938 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02483 -27.90852 -9.95845 -9.30928 2 C(13) 0.01111 12.49379 4.45809 4.16748 3 C(13) -0.00079 -0.88979 -0.31750 -0.29680 4 C(13) 0.00024 0.26793 0.09560 0.08937 5 C(13) 0.00032 0.36048 0.12863 0.12024 6 C(13) 0.00024 0.26591 0.09488 0.08870 7 C(13) -0.00023 -0.25867 -0.09230 -0.08628 8 H(1) 0.00025 1.11027 0.39617 0.37035 9 H(1) 0.00002 0.09636 0.03438 0.03214 10 H(1) 0.00008 0.33570 0.11979 0.11198 11 H(1) -0.00003 -0.14007 -0.04998 -0.04672 12 H(1) 0.00002 0.07316 0.02611 0.02440 13 C(13) 0.13355 150.13321 53.57126 50.07905 14 C(13) -0.02617 -29.42282 -10.49879 -9.81439 15 H(1) 0.00531 23.75630 8.47684 7.92425 16 H(1) 0.00945 42.26045 15.07958 14.09657 17 H(1) 0.03022 135.06603 48.19492 45.05318 18 H(1) -0.01399 -62.54290 -22.31686 -20.86207 19 H(1) 0.01052 47.00802 16.77363 15.68019 20 H(1) 0.02863 127.98889 45.66962 42.69250 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000033 0.003409 -0.003442 2 Atom 0.017637 -0.010632 -0.007005 3 Atom 0.005045 0.000578 -0.005623 4 Atom 0.000842 -0.002404 0.001563 5 Atom 0.002881 0.000025 -0.002905 6 Atom 0.001517 -0.002771 0.001255 7 Atom 0.009975 0.000849 -0.010824 8 Atom 0.007179 -0.001300 -0.005879 9 Atom 0.001491 -0.000362 -0.001128 10 Atom 0.001107 -0.000459 -0.000648 11 Atom 0.001230 -0.000451 -0.000779 12 Atom 0.002975 -0.000211 -0.002764 13 Atom -0.454382 0.789928 -0.335546 14 Atom 0.018521 -0.005758 -0.012763 15 Atom 0.014488 -0.005685 -0.008804 16 Atom 0.008236 -0.008171 -0.000065 17 Atom 0.012905 -0.003843 -0.009062 18 Atom -0.050615 -0.010658 0.061273 19 Atom -0.006936 -0.005963 0.012899 20 Atom -0.003703 0.007806 -0.004103 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.012644 -0.010480 0.007540 2 Atom -0.002268 -0.005798 0.001397 3 Atom -0.001840 -0.000744 -0.001248 4 Atom -0.000901 -0.000772 0.000132 5 Atom 0.000061 0.001130 -0.000340 6 Atom 0.001207 -0.000468 -0.000059 7 Atom -0.001340 -0.003443 0.000803 8 Atom 0.007742 -0.004384 -0.003394 9 Atom 0.001414 -0.000237 -0.000000 10 Atom 0.000108 0.000004 -0.000028 11 Atom -0.000864 0.000033 -0.000017 12 Atom -0.003246 0.000047 0.000491 13 Atom 0.310840 -0.116656 -0.496991 14 Atom 0.003657 0.005563 -0.001991 15 Atom -0.007799 -0.004213 0.000592 16 Atom -0.001406 0.012723 -0.001136 17 Atom 0.007416 0.002025 -0.000474 18 Atom 0.021013 0.036807 0.006473 19 Atom -0.002209 -0.008518 0.007554 20 Atom -0.006671 -0.006076 0.008137 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0132 -1.767 -0.630 -0.589 0.7577 0.3191 0.5693 1 C(13) Bbb -0.0079 -1.053 -0.376 -0.351 0.2169 0.6996 -0.6808 Bcc 0.0210 2.820 1.006 0.941 -0.6155 0.6394 0.4609 Baa -0.0111 -1.491 -0.532 -0.497 0.0137 0.9524 -0.3046 2 C(13) Bbb -0.0080 -1.078 -0.385 -0.360 0.2352 0.2930 0.9267 Bcc 0.0191 2.569 0.917 0.857 0.9719 -0.0843 -0.2200 Baa -0.0060 -0.802 -0.286 -0.267 0.1012 0.2135 0.9717 3 C(13) Bbb 0.0003 0.035 0.013 0.012 0.3170 0.9189 -0.2350 Bcc 0.0057 0.767 0.274 0.256 0.9430 -0.3318 -0.0253 Baa -0.0026 -0.354 -0.126 -0.118 0.2540 0.9671 0.0164 4 C(13) Bbb 0.0005 0.067 0.024 0.022 0.7770 -0.2141 0.5920 Bcc 0.0021 0.287 0.102 0.096 -0.5760 0.1376 0.8058 Baa -0.0032 -0.423 -0.151 -0.141 -0.1840 0.1079 0.9770 5 C(13) Bbb 0.0001 0.008 0.003 0.003 0.0210 0.9942 -0.1059 Bcc 0.0031 0.415 0.148 0.138 0.9827 -0.0010 0.1852 Baa -0.0031 -0.414 -0.148 -0.138 -0.2548 0.9669 -0.0144 6 C(13) Bbb 0.0010 0.134 0.048 0.045 0.4676 0.1363 0.8734 Bcc 0.0021 0.281 0.100 0.094 0.8464 0.2158 -0.4869 Baa -0.0114 -1.531 -0.546 -0.511 0.1559 -0.0476 0.9866 7 C(13) Bbb 0.0007 0.089 0.032 0.030 0.1510 0.9882 0.0238 Bcc 0.0107 1.442 0.514 0.481 0.9762 -0.1453 -0.1613 Baa -0.0077 -4.105 -1.465 -1.369 0.0451 0.4253 0.9039 8 H(1) Bbb -0.0056 -3.014 -1.075 -1.005 -0.5677 0.7554 -0.3271 Bcc 0.0133 7.119 2.540 2.375 0.8220 0.4984 -0.2755 Baa -0.0012 -0.665 -0.237 -0.222 0.3629 -0.5805 0.7289 9 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 -0.3089 0.6631 0.6819 Bcc 0.0023 1.210 0.432 0.403 0.8791 0.4726 -0.0614 Baa -0.0007 -0.348 -0.124 -0.116 -0.0115 0.1505 0.9885 10 H(1) Bbb -0.0005 -0.246 -0.088 -0.082 -0.0674 0.9862 -0.1510 Bcc 0.0011 0.594 0.212 0.198 0.9977 0.0683 0.0012 Baa -0.0008 -0.435 -0.155 -0.145 0.3871 0.9195 0.0681 11 H(1) Bbb -0.0008 -0.416 -0.148 -0.139 -0.0409 -0.0567 0.9976 Bcc 0.0016 0.851 0.304 0.284 0.9211 -0.3889 0.0156 Baa -0.0030 -1.610 -0.575 -0.537 -0.2391 -0.4289 0.8711 12 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 0.4740 0.7314 0.4903 Bcc 0.0050 2.670 0.953 0.891 0.8474 -0.5302 -0.0284 Baa -0.5278 -70.823 -25.271 -23.624 0.9560 -0.2694 -0.1162 13 C(13) Bbb -0.5234 -70.237 -25.062 -23.428 0.1992 0.3052 0.9312 Bcc 1.0512 141.059 50.333 47.052 0.2153 0.9134 -0.3455 Baa -0.0145 -1.948 -0.695 -0.650 -0.1902 0.2925 0.9371 14 C(13) Bbb -0.0054 -0.723 -0.258 -0.241 -0.0727 0.9478 -0.3106 Bcc 0.0199 2.670 0.953 0.891 0.9790 0.1272 0.1590 Baa -0.0099 -5.267 -1.879 -1.757 0.2774 0.3929 0.8767 15 H(1) Bbb -0.0079 -4.235 -1.511 -1.413 0.2150 0.8640 -0.4552 Bcc 0.0178 9.502 3.390 3.169 0.9364 -0.3148 -0.1552 Baa -0.0093 -4.966 -1.772 -1.656 -0.5798 0.0918 0.8096 16 H(1) Bbb -0.0083 -4.422 -1.578 -1.475 0.1104 0.9933 -0.0336 Bcc 0.0176 9.388 3.350 3.131 0.8072 -0.0699 0.5861 Baa -0.0096 -5.140 -1.834 -1.714 -0.1878 0.3167 0.9298 17 H(1) Bbb -0.0062 -3.310 -1.181 -1.104 -0.3038 0.8815 -0.3616 Bcc 0.0158 8.450 3.015 2.819 0.9341 0.3503 0.0693 Baa -0.0676 -36.075 -12.872 -12.033 0.9180 -0.3107 -0.2466 18 H(1) Bbb -0.0065 -3.468 -1.238 -1.157 0.2563 0.9391 -0.2289 Bcc 0.0741 39.543 14.110 13.190 0.3027 0.1469 0.9417 Baa -0.0102 -5.468 -1.951 -1.824 0.8707 -0.2727 0.4094 19 H(1) Bbb -0.0083 -4.439 -1.584 -1.481 0.3689 0.9125 -0.1768 Bcc 0.0186 9.907 3.535 3.305 -0.3253 0.3049 0.8951 Baa -0.0101 -5.412 -1.931 -1.805 0.6051 -0.1311 0.7853 20 H(1) Bbb -0.0057 -3.046 -1.087 -1.016 0.6823 0.5937 -0.4266 Bcc 0.0159 8.458 3.018 2.821 -0.4103 0.7940 0.4487 --------------------------------------------------------------------------------- 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 --- -5.0481 -0.0006 -0.0004 0.0005 3.2795 4.5756 Low frequencies --- 30.7376 59.3791 104.3007 Diagonal vibrational polarizability: 2.4975295 3.4499387 4.7136365 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 -- 30.7200 59.3781 104.3003 Red. masses -- 2.6851 2.0364 1.5463 Frc consts -- 0.0015 0.0042 0.0099 IR Inten -- 0.0309 0.0995 0.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.15 0.00 -0.08 0.00 0.00 -0.04 -0.06 2 6 0.00 -0.06 0.10 -0.00 -0.04 -0.01 0.00 -0.04 -0.07 3 6 0.06 -0.03 -0.04 0.03 -0.01 0.01 0.02 -0.02 -0.05 4 6 0.07 0.01 -0.13 0.02 0.03 0.01 -0.00 0.02 0.03 5 6 0.01 0.03 -0.08 -0.02 0.05 -0.00 -0.04 0.03 0.08 6 6 -0.05 0.01 0.06 -0.05 0.02 -0.02 -0.05 0.01 0.04 7 6 -0.06 -0.04 0.14 -0.04 -0.03 -0.02 -0.03 -0.02 -0.04 8 1 -0.10 -0.06 0.25 -0.07 -0.05 -0.03 -0.04 -0.04 -0.06 9 1 -0.10 0.02 0.10 -0.09 0.03 -0.04 -0.08 0.02 0.07 10 1 0.01 0.06 -0.15 -0.03 0.08 -0.00 -0.05 0.05 0.15 11 1 0.11 0.03 -0.24 0.04 0.06 0.03 0.01 0.03 0.05 12 1 0.11 -0.05 -0.08 0.06 -0.02 0.02 0.04 -0.03 -0.08 13 6 -0.03 0.09 -0.04 0.01 -0.16 0.08 0.06 -0.02 -0.02 14 6 -0.01 0.08 -0.14 0.06 0.19 -0.04 0.04 0.07 0.08 15 1 -0.01 0.23 -0.32 0.14 0.09 0.14 0.23 0.43 -0.22 16 1 0.06 -0.13 -0.20 0.22 0.55 0.01 -0.03 -0.39 -0.01 17 1 -0.05 0.14 0.04 -0.13 0.23 -0.39 -0.10 0.25 0.59 18 1 -0.08 0.27 -0.06 -0.04 -0.46 0.16 0.12 -0.03 -0.04 19 1 0.02 -0.36 0.09 -0.03 -0.00 0.03 -0.03 -0.04 -0.05 20 1 0.01 -0.10 0.40 0.04 -0.08 -0.07 0.00 -0.04 -0.05 4 5 6 A A A Frequencies -- 139.4803 260.5965 321.7434 Red. masses -- 1.7594 2.9634 3.1292 Frc consts -- 0.0202 0.1186 0.1909 IR Inten -- 0.2700 0.7590 0.2566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.03 -0.03 0.19 0.03 0.10 0.03 2 6 0.00 -0.06 -0.07 0.01 0.07 -0.09 -0.02 -0.02 0.00 3 6 0.02 -0.03 -0.06 -0.01 0.04 -0.17 -0.07 -0.04 0.02 4 6 0.00 0.01 0.02 -0.02 -0.02 -0.02 -0.08 -0.02 -0.00 5 6 -0.04 0.03 0.08 -0.00 -0.02 0.16 -0.11 -0.01 -0.04 6 6 -0.06 0.00 0.03 0.06 -0.00 -0.01 -0.10 0.01 -0.01 7 6 -0.04 -0.04 -0.05 0.07 0.05 -0.16 -0.09 -0.00 0.02 8 1 -0.06 -0.07 -0.06 0.12 0.08 -0.21 -0.13 -0.04 0.03 9 1 -0.10 0.01 0.07 0.10 -0.01 0.04 -0.09 0.00 -0.00 10 1 -0.06 0.06 0.16 -0.03 -0.04 0.37 -0.11 -0.01 -0.07 11 1 0.02 0.03 0.04 -0.06 -0.05 0.00 -0.06 0.00 -0.00 12 1 0.05 -0.04 -0.08 -0.04 0.05 -0.23 -0.10 -0.03 0.02 13 6 0.07 0.13 -0.06 -0.05 -0.01 0.15 0.18 0.09 0.13 14 6 0.04 0.02 0.07 -0.01 -0.03 -0.07 0.25 -0.08 -0.10 15 1 -0.04 -0.30 0.39 -0.13 -0.00 -0.21 -0.01 -0.08 -0.32 16 1 -0.07 0.38 0.17 0.17 -0.10 -0.12 0.46 -0.26 -0.18 17 1 0.22 -0.15 -0.28 -0.03 -0.03 -0.11 0.35 -0.14 -0.11 18 1 0.19 0.39 -0.15 -0.18 -0.09 0.21 0.10 -0.10 0.19 19 1 -0.04 -0.21 -0.03 -0.21 -0.26 0.19 -0.02 0.28 0.08 20 1 -0.05 -0.04 0.18 0.09 -0.03 0.41 -0.10 0.10 -0.11 7 8 9 A A A Frequencies -- 351.1514 417.7248 432.3264 Red. masses -- 2.7910 2.9740 1.2371 Frc consts -- 0.2028 0.3057 0.1362 IR Inten -- 0.2841 0.2340 17.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.01 0.00 0.00 0.00 0.01 0.01 0.01 2 6 0.03 -0.14 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.03 3 6 0.12 -0.10 -0.04 -0.04 0.01 0.21 -0.00 -0.00 -0.02 4 6 0.11 0.03 -0.01 0.03 -0.02 -0.20 -0.01 -0.00 -0.00 5 6 0.02 0.07 0.07 -0.00 -0.00 -0.00 -0.01 0.00 0.02 6 6 -0.03 -0.01 -0.04 -0.04 0.02 0.21 0.00 0.00 -0.02 7 6 0.01 -0.14 -0.06 0.04 -0.01 -0.21 -0.00 0.00 0.00 8 1 -0.04 -0.20 -0.13 0.08 -0.03 -0.45 0.01 0.00 -0.03 9 1 -0.13 0.01 -0.09 -0.07 0.03 0.44 0.01 -0.00 -0.06 10 1 -0.00 0.14 0.14 0.00 -0.00 -0.02 -0.01 -0.00 0.03 11 1 0.18 0.09 -0.03 0.08 -0.03 -0.45 -0.00 -0.00 -0.02 12 1 0.24 -0.14 -0.08 -0.08 0.03 0.44 -0.00 -0.00 -0.06 13 6 -0.09 0.10 0.08 -0.00 -0.01 0.01 -0.02 -0.12 0.07 14 6 -0.09 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 15 1 -0.19 -0.01 -0.08 0.01 0.01 -0.01 0.04 0.06 -0.07 16 1 -0.04 -0.05 -0.04 0.02 0.00 -0.00 0.14 0.03 -0.04 17 1 -0.03 -0.03 -0.01 -0.02 0.01 -0.01 -0.14 0.07 -0.10 18 1 -0.19 -0.09 0.15 0.02 0.08 -0.02 0.21 0.84 -0.22 19 1 0.06 0.50 0.06 0.01 0.03 0.00 0.01 0.20 0.05 20 1 -0.29 0.17 -0.31 0.00 0.00 -0.03 0.02 -0.01 -0.23 10 11 12 A A A Frequencies -- 498.8901 598.7818 636.1582 Red. masses -- 3.1414 4.4850 6.3063 Frc consts -- 0.4607 0.9474 1.5037 IR Inten -- 4.2365 2.6524 0.0801 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.01 0.24 0.11 0.09 0.01 -0.02 0.02 2 6 0.01 0.05 0.28 0.23 0.03 -0.08 0.04 -0.13 0.01 3 6 -0.02 -0.03 -0.01 0.06 -0.16 -0.04 -0.18 -0.26 -0.02 4 6 -0.02 -0.05 -0.13 0.01 -0.14 0.09 -0.29 0.17 -0.06 5 6 -0.12 -0.01 0.17 -0.21 -0.06 -0.14 -0.04 0.13 -0.02 6 6 -0.02 0.02 -0.13 -0.10 0.10 0.05 0.19 0.30 0.02 7 6 -0.02 0.05 -0.02 -0.03 0.10 -0.07 0.27 -0.14 0.05 8 1 -0.02 -0.01 -0.29 -0.22 -0.04 0.08 0.14 -0.25 0.05 9 1 0.09 -0.02 -0.38 0.03 0.07 0.30 0.04 0.34 0.01 10 1 -0.13 -0.01 0.27 -0.22 -0.02 -0.11 0.05 -0.28 0.03 11 1 0.05 -0.05 -0.39 0.12 0.02 0.32 -0.17 0.29 -0.02 12 1 -0.05 -0.02 -0.27 -0.14 -0.09 0.09 -0.05 -0.30 0.02 13 6 0.03 -0.01 -0.11 -0.05 -0.03 -0.00 0.00 -0.02 -0.01 14 6 0.02 0.01 0.02 -0.12 0.01 0.00 -0.00 -0.00 -0.00 15 1 0.13 -0.01 0.12 0.02 0.04 0.09 0.04 0.01 0.02 16 1 -0.14 0.05 0.06 -0.21 0.09 0.04 -0.02 0.01 0.01 17 1 0.03 0.01 0.08 -0.19 0.07 0.03 -0.03 0.01 0.01 18 1 -0.02 -0.21 -0.05 -0.18 0.07 0.02 -0.00 -0.01 -0.01 19 1 0.34 0.02 -0.04 0.24 0.02 0.07 0.01 -0.10 -0.00 20 1 0.11 -0.00 -0.04 0.29 0.10 0.12 0.00 -0.02 0.09 13 14 15 A A A Frequencies -- 713.9345 756.6495 820.8388 Red. masses -- 2.1134 1.6374 3.4837 Frc consts -- 0.6347 0.5523 1.3830 IR Inten -- 17.7497 33.0017 1.7707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.03 -0.00 0.04 0.22 0.15 0.09 2 6 0.04 -0.01 -0.13 -0.05 0.00 0.12 0.01 -0.01 -0.12 3 6 -0.01 -0.01 0.10 -0.01 0.04 -0.09 -0.08 0.09 0.00 4 6 0.04 -0.03 -0.16 -0.03 0.04 -0.02 -0.12 0.13 -0.03 5 6 -0.03 0.01 0.09 0.06 -0.00 -0.09 0.10 0.04 0.08 6 6 0.03 0.00 -0.16 -0.01 -0.05 -0.00 -0.08 -0.19 0.00 7 6 -0.01 0.01 0.10 0.00 -0.04 -0.08 -0.03 -0.16 0.03 8 1 -0.10 0.03 0.51 -0.01 0.00 0.16 -0.01 -0.14 0.07 9 1 -0.01 0.02 0.13 -0.15 0.01 0.50 -0.27 -0.13 -0.25 10 1 -0.11 0.04 0.55 -0.04 0.04 0.49 0.15 0.03 -0.28 11 1 0.01 0.01 0.13 -0.18 0.03 0.51 -0.22 -0.01 -0.25 12 1 -0.09 0.02 0.52 -0.03 0.05 0.18 -0.02 0.08 0.07 13 6 -0.00 -0.00 0.01 0.01 -0.01 -0.04 0.01 -0.04 -0.03 14 6 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.02 -0.02 15 1 -0.02 0.00 -0.01 0.09 -0.01 0.05 0.23 0.03 0.12 16 1 0.01 0.00 -0.00 -0.06 0.01 0.01 -0.17 0.10 0.04 17 1 -0.02 0.00 -0.01 0.03 0.00 0.04 -0.16 0.07 0.06 18 1 0.01 0.02 0.00 -0.03 -0.03 -0.02 -0.15 0.05 0.01 19 1 -0.07 -0.04 -0.01 0.18 0.12 0.03 0.19 -0.03 0.06 20 1 0.02 0.01 0.03 -0.01 -0.01 -0.10 0.31 0.14 0.21 16 17 18 A A A Frequencies -- 861.1468 887.0476 914.3396 Red. masses -- 1.2494 1.5729 1.8900 Frc consts -- 0.5459 0.7292 0.9309 IR Inten -- 0.0190 4.5630 1.9681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.04 0.16 -0.08 -0.12 0.09 0.08 2 6 0.00 -0.00 -0.01 -0.02 0.01 0.05 -0.03 0.00 0.02 3 6 0.01 -0.01 -0.07 0.01 -0.03 0.02 0.02 -0.03 -0.06 4 6 0.01 -0.01 -0.07 0.03 -0.01 -0.01 0.04 -0.03 0.02 5 6 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.02 0.01 0.07 6 6 -0.01 0.01 0.07 -0.02 -0.01 0.00 0.01 0.04 0.00 7 6 -0.01 0.01 0.07 0.00 -0.03 0.03 0.01 0.01 -0.06 8 1 0.09 -0.02 -0.48 0.03 -0.06 -0.22 -0.05 0.04 0.33 9 1 0.09 -0.03 -0.49 -0.05 0.00 0.02 0.04 0.03 -0.01 10 1 0.00 -0.00 -0.02 -0.06 0.08 0.26 0.05 -0.00 -0.41 11 1 -0.08 0.04 0.47 0.04 0.03 0.13 0.09 -0.00 -0.04 12 1 -0.08 0.04 0.50 0.05 -0.05 -0.17 -0.05 -0.00 0.37 13 6 0.00 0.00 -0.00 -0.02 -0.05 0.00 -0.04 -0.06 -0.09 14 6 -0.00 0.00 -0.00 0.03 -0.04 0.03 0.13 -0.05 -0.04 15 1 -0.00 -0.00 0.00 0.09 0.07 -0.06 0.51 0.00 0.21 16 1 -0.01 -0.00 -0.00 0.24 0.05 0.01 -0.16 0.10 0.05 17 1 0.01 -0.00 0.00 -0.21 0.07 -0.10 -0.03 0.07 0.13 18 1 -0.01 -0.01 0.01 0.16 -0.00 -0.07 -0.17 0.03 -0.07 19 1 0.00 0.02 0.01 -0.14 -0.45 -0.20 -0.15 0.02 0.06 20 1 -0.00 -0.01 -0.03 0.08 0.18 0.54 -0.19 0.09 0.12 19 20 21 A A A Frequencies -- 934.1352 965.7897 993.1968 Red. masses -- 1.4685 1.3483 1.2425 Frc consts -- 0.7550 0.7410 0.7221 IR Inten -- 0.4506 0.1430 0.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.01 -0.01 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 0.00 0.08 -0.01 0.01 0.08 0.01 -0.00 -0.03 4 6 0.01 -0.01 -0.00 0.02 -0.01 -0.09 -0.01 0.00 0.07 5 6 0.01 -0.01 -0.07 -0.00 -0.00 0.01 0.02 -0.01 -0.08 6 6 0.00 0.01 0.01 -0.01 0.01 0.08 -0.01 0.01 0.08 7 6 -0.01 0.02 0.07 0.02 -0.01 -0.09 0.01 -0.00 -0.04 8 1 0.07 -0.00 -0.38 -0.09 0.02 0.50 -0.06 0.02 0.31 9 1 0.03 0.00 -0.05 0.08 -0.03 -0.47 0.09 -0.04 -0.51 10 1 -0.08 0.03 0.45 0.01 -0.01 -0.06 -0.09 0.04 0.52 11 1 0.02 -0.00 -0.01 -0.09 0.03 0.50 0.08 -0.04 -0.48 12 1 0.07 -0.04 -0.42 0.07 -0.03 -0.46 -0.05 0.02 0.27 13 6 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.06 -0.01 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.01 15 1 0.32 -0.04 0.19 -0.00 -0.00 0.00 -0.02 0.01 -0.02 16 1 -0.29 0.06 0.03 -0.01 -0.00 -0.00 0.04 -0.00 -0.00 17 1 0.07 0.02 0.16 0.01 -0.00 0.00 -0.02 0.00 -0.02 18 1 -0.24 0.05 0.02 -0.00 0.01 -0.00 0.02 -0.01 -0.01 19 1 -0.14 0.18 0.15 0.00 0.01 0.00 0.02 -0.01 -0.01 20 1 -0.09 -0.00 -0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 1010.2821 1018.8950 1058.9106 Red. masses -- 1.4627 5.3376 2.2363 Frc consts -- 0.8796 3.2648 1.4774 IR Inten -- 0.8746 0.1917 2.9095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 -0.01 -0.03 0.01 0.03 0.01 0.01 2 6 -0.01 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 3 6 0.01 0.02 -0.01 0.10 0.36 -0.01 -0.07 0.05 -0.01 4 6 0.01 -0.01 0.01 0.03 -0.05 0.01 0.06 -0.18 0.02 5 6 -0.04 0.00 -0.01 -0.33 -0.07 -0.05 0.15 0.03 0.02 6 6 -0.01 -0.01 0.00 0.02 0.07 -0.00 -0.01 0.19 -0.02 7 6 0.04 -0.06 0.00 0.22 -0.27 0.06 -0.04 -0.07 0.00 8 1 0.03 -0.06 0.03 0.19 -0.31 0.04 -0.31 -0.31 -0.05 9 1 -0.05 0.00 -0.01 -0.01 0.06 -0.01 -0.37 0.32 -0.08 10 1 -0.05 0.04 -0.01 -0.33 -0.09 -0.04 0.17 0.02 0.03 11 1 0.04 0.01 -0.01 -0.02 -0.08 -0.01 -0.22 -0.45 -0.01 12 1 -0.01 0.03 0.04 0.06 0.38 -0.02 -0.37 0.14 -0.08 13 6 -0.04 -0.09 0.03 0.02 0.05 -0.01 0.01 0.00 0.00 14 6 0.04 0.13 -0.04 -0.01 -0.06 0.01 -0.01 0.00 -0.00 15 1 -0.31 -0.20 0.08 0.17 0.09 -0.02 -0.02 -0.00 -0.00 16 1 -0.35 -0.23 -0.05 0.14 0.11 0.02 -0.02 0.00 -0.00 17 1 0.66 -0.19 0.20 -0.30 0.09 -0.08 -0.01 0.00 -0.00 18 1 -0.05 0.10 -0.01 -0.00 -0.04 0.01 0.01 -0.00 0.01 19 1 -0.10 -0.13 -0.05 0.02 0.09 0.04 0.04 0.00 0.00 20 1 0.23 0.02 0.09 -0.05 -0.03 -0.08 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1109.1339 1119.9445 1151.7429 Red. masses -- 1.5902 2.2681 1.9901 Frc consts -- 1.1525 1.6761 1.5553 IR Inten -- 3.6282 1.7950 1.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.01 -0.00 -0.09 -0.05 0.08 0.15 2 6 -0.03 0.06 -0.00 -0.03 -0.00 0.06 -0.02 -0.02 -0.04 3 6 -0.09 -0.07 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 4 6 0.07 -0.05 0.02 -0.00 0.00 -0.00 0.01 0.00 0.00 5 6 -0.02 0.08 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 6 6 -0.04 -0.06 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 7 6 0.11 -0.02 0.02 -0.01 0.01 -0.02 -0.00 0.01 0.01 8 1 0.40 0.24 0.07 -0.04 0.00 0.06 0.03 0.03 -0.03 9 1 -0.28 0.01 -0.05 0.06 -0.01 0.02 0.05 -0.01 0.01 10 1 -0.11 0.53 -0.06 0.01 -0.06 -0.00 -0.01 -0.01 -0.00 11 1 0.26 0.11 0.04 0.00 0.01 0.01 0.03 0.01 0.00 12 1 -0.44 0.03 -0.07 0.07 -0.02 0.08 0.02 0.00 -0.04 13 6 0.03 0.02 -0.01 0.19 0.02 0.15 0.15 -0.11 -0.10 14 6 -0.02 -0.01 -0.00 -0.12 -0.04 -0.16 -0.10 0.04 -0.01 15 1 0.01 0.02 -0.01 0.25 -0.04 0.16 -0.29 -0.02 -0.10 16 1 -0.00 0.03 0.00 -0.65 0.18 -0.01 -0.09 -0.08 -0.04 17 1 -0.07 0.02 -0.02 -0.21 0.10 0.21 0.05 -0.05 -0.06 18 1 0.02 -0.03 0.01 0.12 0.09 0.17 0.70 -0.27 -0.26 19 1 -0.10 0.07 0.06 -0.39 -0.07 0.00 0.06 0.12 0.13 20 1 0.14 -0.05 -0.11 0.02 0.01 0.11 -0.32 0.09 0.09 28 29 30 A A A Frequencies -- 1191.6031 1200.4126 1213.1772 Red. masses -- 1.1046 1.1805 1.1409 Frc consts -- 0.9241 1.0022 0.9893 IR Inten -- 0.0998 0.7892 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.02 0.02 0.04 -0.00 0.00 -0.00 2 6 0.01 0.00 0.00 -0.03 0.05 0.02 0.01 -0.00 0.00 3 6 0.01 -0.01 0.00 0.03 -0.03 0.00 0.06 -0.02 0.01 4 6 -0.04 -0.03 -0.00 -0.01 -0.01 -0.00 -0.04 -0.03 -0.00 5 6 -0.01 0.06 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 6 6 0.04 -0.02 0.01 0.01 0.00 0.00 -0.05 0.01 -0.01 7 6 -0.00 -0.01 0.00 -0.02 -0.03 -0.01 0.04 0.04 0.00 8 1 -0.15 -0.14 -0.02 -0.12 -0.11 0.00 0.37 0.34 0.05 9 1 0.45 -0.15 0.09 -0.06 0.02 -0.00 -0.45 0.14 -0.09 10 1 -0.13 0.65 -0.07 0.04 -0.16 0.02 -0.01 0.01 -0.00 11 1 -0.36 -0.32 -0.04 0.04 0.04 0.01 -0.38 -0.34 -0.04 12 1 0.15 -0.05 0.03 0.20 -0.09 0.05 0.46 -0.14 0.09 13 6 0.00 0.00 -0.01 0.03 0.02 -0.07 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.01 -0.05 0.04 -0.06 -0.00 -0.00 0.00 16 1 0.01 0.00 0.00 0.11 -0.00 0.00 -0.01 -0.00 -0.00 17 1 -0.00 -0.00 -0.01 -0.04 -0.01 -0.08 0.00 -0.00 0.00 18 1 0.01 -0.01 -0.01 0.01 -0.06 -0.05 0.01 -0.00 -0.00 19 1 -0.06 0.01 0.02 -0.56 0.11 0.19 0.00 -0.00 -0.00 20 1 0.05 -0.01 -0.03 0.65 -0.09 -0.22 -0.03 0.01 0.01 31 32 33 A A A Frequencies -- 1226.8226 1313.2466 1358.9262 Red. masses -- 2.4938 1.5226 4.1623 Frc consts -- 2.2114 1.5471 4.5287 IR Inten -- 1.9337 10.7179 1.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.03 -0.12 -0.01 0.03 0.06 -0.03 -0.02 2 6 0.30 0.07 0.07 0.04 0.09 -0.03 -0.08 0.25 -0.03 3 6 0.04 0.02 0.00 0.03 -0.02 0.01 0.17 -0.06 0.03 4 6 -0.08 0.05 -0.02 -0.04 -0.02 -0.00 -0.15 -0.16 -0.01 5 6 0.02 0.01 0.00 -0.00 0.02 -0.00 -0.04 0.19 -0.02 6 6 -0.06 -0.08 -0.00 0.02 -0.03 0.01 0.21 -0.06 0.04 7 6 0.05 0.00 0.01 -0.00 -0.02 0.00 -0.15 -0.14 -0.02 8 1 -0.22 -0.25 -0.02 -0.13 -0.14 -0.03 0.04 0.04 0.01 9 1 -0.32 -0.01 -0.05 -0.15 0.02 -0.03 -0.24 0.08 -0.05 10 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.17 0.02 11 1 -0.23 -0.07 -0.03 0.04 0.05 0.00 0.24 0.19 0.02 12 1 -0.41 0.18 -0.06 0.06 -0.03 -0.01 0.01 -0.01 0.01 13 6 0.01 -0.02 -0.03 -0.06 0.05 0.07 0.05 -0.04 -0.02 14 6 0.00 0.00 0.00 0.01 -0.03 -0.06 0.00 0.02 0.03 15 1 -0.02 0.00 -0.01 0.22 -0.03 0.11 -0.15 -0.01 -0.06 16 1 0.01 -0.01 -0.00 -0.07 0.10 -0.01 -0.04 -0.06 0.01 17 1 -0.00 -0.00 -0.02 0.01 0.02 0.15 -0.06 0.02 -0.08 18 1 0.02 -0.01 -0.03 0.49 -0.14 -0.08 -0.31 0.10 0.08 19 1 -0.48 0.04 0.09 0.55 -0.09 -0.16 0.05 0.10 0.02 20 1 -0.37 -0.01 0.01 0.37 -0.09 -0.18 -0.57 0.07 0.15 34 35 36 A A A Frequencies -- 1367.6044 1416.5639 1438.4924 Red. masses -- 1.3311 1.5780 1.3247 Frc consts -- 1.4669 1.8657 1.6150 IR Inten -- 1.0194 1.3567 0.9218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.14 -0.03 -0.02 0.03 -0.02 -0.00 2 6 -0.02 0.07 -0.01 -0.03 0.00 0.01 -0.00 -0.00 0.00 3 6 -0.09 0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 5 6 0.01 -0.08 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 7 6 0.07 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.37 -0.36 -0.05 -0.01 -0.00 0.01 0.00 0.00 0.00 9 1 -0.32 0.09 -0.06 -0.04 0.02 -0.01 0.01 -0.00 0.00 10 1 -0.07 0.31 -0.03 -0.01 0.06 -0.01 0.00 0.00 0.00 11 1 0.25 0.21 0.03 0.07 0.06 0.01 0.00 0.00 0.00 12 1 0.51 -0.18 0.10 0.07 -0.01 0.03 0.00 -0.00 0.00 13 6 0.03 -0.01 -0.01 -0.15 0.04 0.03 -0.07 0.03 0.01 14 6 -0.00 0.00 0.01 -0.01 -0.00 -0.04 0.15 -0.00 0.01 15 1 -0.06 -0.00 -0.02 0.26 0.00 0.16 -0.42 -0.25 -0.11 16 1 -0.02 -0.02 0.01 0.22 0.07 -0.05 -0.50 -0.12 0.08 17 1 -0.03 0.01 -0.03 0.22 -0.08 0.19 -0.50 0.29 -0.12 18 1 -0.13 0.05 0.04 0.56 -0.19 -0.17 0.25 -0.10 -0.08 19 1 0.07 0.04 -0.01 -0.43 0.13 0.16 -0.09 0.08 0.05 20 1 -0.20 0.02 0.06 -0.28 0.04 0.08 0.00 0.00 0.03 37 38 39 A A A Frequencies -- 1490.2733 1502.0799 1504.3596 Red. masses -- 1.2058 1.7725 1.0711 Frc consts -- 1.5778 2.3562 1.4282 IR Inten -- 0.9610 7.1551 4.3847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.05 -0.04 0.00 -0.03 -0.01 0.00 0.00 2 6 -0.00 0.05 -0.01 0.03 -0.13 0.01 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.00 0.07 0.06 0.01 0.01 0.01 0.00 4 6 0.04 0.01 0.01 -0.11 -0.02 -0.02 -0.01 -0.00 -0.00 5 6 -0.01 0.04 -0.00 0.02 -0.10 0.01 0.00 -0.01 0.00 6 6 -0.05 -0.01 -0.01 0.10 0.03 0.01 0.01 0.00 0.00 7 6 0.03 -0.02 0.01 -0.08 0.02 -0.01 -0.01 0.00 -0.00 8 1 -0.01 -0.06 -0.00 0.08 0.18 0.00 0.01 0.02 0.00 9 1 0.14 -0.07 0.03 -0.25 0.16 -0.05 -0.03 0.02 -0.01 10 1 0.04 -0.20 0.02 -0.09 0.48 -0.05 -0.01 0.05 -0.01 11 1 -0.08 -0.11 -0.01 0.18 0.26 0.01 0.02 0.03 0.00 12 1 0.05 -0.06 0.02 -0.15 0.14 -0.03 -0.02 0.01 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 14 6 -0.01 0.01 0.01 -0.00 -0.00 0.02 -0.02 0.06 -0.02 15 1 0.09 0.05 0.03 0.10 0.15 -0.10 0.08 -0.37 0.57 16 1 -0.01 -0.09 -0.02 -0.13 -0.04 0.02 0.28 -0.56 -0.21 17 1 0.04 -0.04 -0.10 0.07 -0.08 -0.19 -0.25 0.15 -0.05 18 1 0.02 0.01 -0.01 0.02 -0.00 -0.01 -0.03 0.01 0.02 19 1 0.15 0.65 0.10 0.04 0.33 0.05 0.00 -0.00 -0.01 20 1 0.15 -0.00 0.62 0.30 -0.01 0.33 0.04 -0.00 -0.01 40 41 42 A A A Frequencies -- 1516.8206 1546.3587 1643.6788 Red. masses -- 1.0554 2.2258 5.5062 Frc consts -- 1.4307 3.1359 8.7648 IR Inten -- 4.9782 11.4394 0.6984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 -0.03 -0.00 -0.00 -0.02 0.03 -0.00 2 6 0.01 -0.01 0.00 0.14 0.04 0.02 0.06 -0.29 0.03 3 6 0.01 0.01 0.00 -0.09 0.08 -0.02 -0.13 0.16 -0.03 4 6 -0.01 -0.00 -0.00 -0.09 -0.12 -0.01 -0.04 -0.23 0.01 5 6 0.00 -0.01 0.00 0.10 0.02 0.02 -0.06 0.36 -0.04 6 6 0.01 0.01 0.00 -0.13 0.08 -0.03 0.09 -0.18 0.03 7 6 -0.01 -0.00 -0.00 -0.05 -0.11 -0.00 0.06 0.20 -0.00 8 1 0.02 0.03 -0.00 0.37 0.25 0.05 -0.27 -0.09 -0.04 9 1 -0.01 0.02 -0.00 0.47 -0.10 0.09 -0.20 -0.11 -0.03 10 1 -0.01 0.06 -0.01 0.12 0.04 0.02 0.11 -0.48 0.05 11 1 0.02 0.03 0.00 0.38 0.28 0.04 0.26 0.02 0.04 12 1 -0.01 0.01 -0.00 0.43 -0.07 0.08 0.30 0.04 0.05 13 6 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.36 -0.29 0.03 0.02 0.01 0.00 -0.01 -0.01 -0.00 16 1 0.33 0.40 0.02 -0.01 -0.01 -0.00 0.01 0.00 0.00 17 1 -0.09 0.18 0.63 0.00 -0.00 -0.02 -0.00 0.01 0.01 18 1 -0.09 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 19 1 0.03 0.16 0.03 -0.03 -0.06 -0.01 -0.05 0.02 0.01 20 1 0.08 -0.00 0.15 -0.05 -0.01 -0.06 0.20 -0.00 0.04 43 44 45 A A A Frequencies -- 1665.4009 2941.5371 2958.5832 Red. masses -- 5.5977 1.0710 1.0610 Frc consts -- 9.1473 5.4600 5.4716 IR Inten -- 5.2906 27.6960 52.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 -0.07 -0.00 -0.00 -0.01 0.00 2 6 -0.21 -0.03 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.30 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.25 -0.12 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.14 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.28 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.27 0.14 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 -0.24 -0.33 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.29 -0.18 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.15 0.04 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.18 0.27 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.35 0.18 -0.07 -0.01 -0.01 0.00 -0.00 -0.00 0.00 13 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.04 -0.05 0.01 15 1 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.06 -0.12 -0.08 16 1 0.01 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.06 0.16 17 1 -0.00 0.00 0.00 -0.06 -0.12 0.03 0.44 0.83 -0.17 18 1 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 19 1 0.04 0.01 0.00 0.03 -0.06 0.14 -0.00 -0.00 -0.01 20 1 -0.00 0.01 0.02 0.12 0.96 -0.08 0.02 0.14 -0.01 46 47 48 A A A Frequencies -- 2995.6454 3046.5144 3103.4315 Red. masses -- 1.0850 1.0732 1.0984 Frc consts -- 5.7368 5.8684 6.2330 IR Inten -- 26.3879 30.7529 25.6798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.08 -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 0.00 -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 -0.00 0.00 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.00 -0.00 0.00 -0.02 0.05 -0.05 0.03 -0.05 -0.07 15 1 0.00 -0.00 0.00 0.18 -0.28 -0.25 -0.39 0.63 0.50 16 1 0.00 0.00 -0.02 0.14 -0.19 0.85 0.07 -0.11 0.40 17 1 0.02 0.03 -0.01 -0.10 -0.17 0.02 0.03 0.04 -0.03 18 1 -0.01 -0.00 -0.03 -0.00 0.00 -0.02 -0.03 -0.02 -0.09 19 1 0.24 -0.23 0.93 0.00 -0.01 0.03 -0.00 -0.00 0.01 20 1 -0.02 -0.13 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3171.9561 3176.6964 3181.0220 Red. masses -- 1.0857 1.0866 1.0876 Frc consts -- 6.4361 6.4604 6.4841 IR Inten -- 8.5755 1.8692 20.3260 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 -0.02 -0.06 0.00 0.01 0.03 -0.00 -0.00 -0.01 0.00 4 6 -0.03 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.02 0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.00 0.01 -0.00 7 6 -0.01 0.01 -0.00 -0.04 0.04 -0.01 0.00 -0.00 0.00 8 1 0.11 -0.12 0.03 0.42 -0.48 0.10 -0.00 0.00 -0.00 9 1 0.08 0.24 -0.00 0.17 0.55 -0.01 -0.03 -0.08 0.00 10 1 -0.28 -0.06 -0.04 -0.25 -0.06 -0.04 0.08 0.02 0.01 11 1 0.32 -0.37 0.08 -0.04 0.04 -0.01 -0.02 0.02 -0.00 12 1 0.23 0.72 -0.01 -0.12 -0.38 0.01 0.02 0.06 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.08 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.04 0.05 0.04 16 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.05 17 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 18 1 0.00 0.00 0.01 0.03 0.02 0.09 0.31 0.20 0.91 19 1 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 20 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 52 53 54 A A A Frequencies -- 3186.8043 3194.6321 3206.2855 Red. masses -- 1.0902 1.0941 1.0979 Frc consts -- 6.5231 6.5787 6.6499 IR Inten -- 10.8693 46.0168 22.3352 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 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 4 6 0.02 -0.02 0.01 0.04 -0.04 0.01 -0.03 0.03 -0.01 5 6 -0.05 -0.01 -0.01 0.01 0.01 0.00 -0.06 -0.01 -0.01 6 6 0.00 0.01 0.00 -0.02 -0.05 0.00 -0.01 -0.04 0.00 7 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.01 -0.01 0.00 8 1 0.35 -0.40 0.09 -0.29 0.33 -0.07 -0.14 0.16 -0.04 9 1 -0.03 -0.08 0.00 0.18 0.57 -0.01 0.14 0.46 -0.01 10 1 0.59 0.13 0.09 -0.07 -0.02 -0.01 0.65 0.14 0.10 11 1 -0.25 0.28 -0.06 -0.39 0.44 -0.10 0.31 -0.36 0.08 12 1 0.12 0.38 -0.01 0.08 0.25 -0.00 -0.06 -0.16 0.00 13 6 0.00 0.00 0.01 -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 -0.03 -0.02 -0.09 0.01 0.00 0.02 0.00 0.00 0.01 19 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - 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 -- 399.096033 2090.165880 2386.412738 X 0.999996 -0.000901 0.002551 Y 0.000893 0.999995 0.003054 Z -0.002554 -0.003051 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21703 0.04144 0.03629 Rotational constants (GHZ): 4.52207 0.86344 0.75626 Zero-point vibrational energy 448158.0 (Joules/Mol) 107.11233 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.20 85.43 150.06 200.68 374.94 (Kelvin) 462.92 505.23 601.01 622.02 717.79 861.51 915.29 1027.19 1088.65 1181.00 1239.00 1276.26 1315.53 1344.01 1389.56 1428.99 1453.57 1465.96 1523.54 1595.80 1611.35 1657.10 1714.45 1727.13 1745.49 1765.12 1889.47 1955.19 1967.68 2038.12 2069.67 2144.17 2161.16 2164.44 2182.37 2224.87 2364.89 2396.14 4232.22 4256.74 4310.07 4383.25 4465.15 4563.74 4570.56 4576.78 4585.10 4596.36 4613.13 Zero-point correction= 0.170694 (Hartree/Particle) Thermal correction to Energy= 0.179801 Thermal correction to Enthalpy= 0.180745 Thermal correction to Gibbs Free Energy= 0.134775 Sum of electronic and zero-point Energies= -349.357065 Sum of electronic and thermal Energies= -349.347959 Sum of electronic and thermal Enthalpies= -349.347015 Sum of electronic and thermal Free Energies= -349.392985 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.827 33.393 96.752 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.239 Rotational 0.889 2.981 29.078 Vibrational 111.049 27.431 26.059 Vibration 1 0.594 1.984 5.782 Vibration 2 0.597 1.974 4.478 Vibration 3 0.605 1.946 3.372 Vibration 4 0.615 1.914 2.811 Vibration 5 0.669 1.745 1.658 Vibration 6 0.707 1.632 1.301 Vibration 7 0.728 1.573 1.161 Vibration 8 0.781 1.432 0.900 Vibration 9 0.793 1.400 0.851 Vibration 10 0.854 1.252 0.661 Vibration 11 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.101857D-61 -61.992007 -142.741872 Total V=0 0.332570D+17 16.521883 38.043041 Vib (Bot) 0.197410D-75 -75.704630 -174.316353 Vib (Bot) 1 0.673943D+01 0.828623 1.907975 Vib (Bot) 2 0.347801D+01 0.541330 1.246459 Vib (Bot) 3 0.196599D+01 0.293581 0.675995 Vib (Bot) 4 0.145801D+01 0.163761 0.377073 Vib (Bot) 5 0.745115D+00 -0.127777 -0.294216 Vib (Bot) 6 0.583651D+00 -0.233847 -0.538452 Vib (Bot) 7 0.525019D+00 -0.279825 -0.644320 Vib (Bot) 8 0.421076D+00 -0.375639 -0.864942 Vib (Bot) 9 0.402293D+00 -0.395458 -0.910575 Vib (Bot) 10 0.329761D+00 -0.481800 -1.109386 Vib (Bot) 11 0.249684D+00 -0.602608 -1.387557 Vib (V=0) 0.644555D+03 2.809260 6.468560 Vib (V=0) 1 0.725795D+01 0.860814 1.982098 Vib (V=0) 2 0.401376D+01 0.603552 1.389729 Vib (V=0) 3 0.252857D+01 0.402876 0.927656 Vib (V=0) 4 0.204136D+01 0.309920 0.713617 Vib (V=0) 5 0.139733D+01 0.145298 0.334562 Vib (V=0) 6 0.126854D+01 0.103303 0.237864 Vib (V=0) 7 0.122501D+01 0.088141 0.202952 Vib (V=0) 8 0.115369D+01 0.062088 0.142962 Vib (V=0) 9 0.114175D+01 0.057570 0.132560 Vib (V=0) 10 0.109895D+01 0.040978 0.094356 Vib (V=0) 11 0.105888D+01 0.024845 0.057208 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.510793D+08 7.708245 17.748891 Rotational 0.505065D+06 5.703347 13.132443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004728 0.000005517 0.000008054 2 6 -0.000000353 0.000012930 0.000003209 3 6 -0.000013339 -0.000007001 0.000000918 4 6 -0.000007458 0.000007264 0.000000821 5 6 0.000005789 -0.000000028 -0.000007099 6 6 0.000005191 -0.000000104 -0.000008823 7 6 0.000008103 -0.000008164 0.000005271 8 1 0.000000343 0.000000920 0.000001254 9 1 0.000001576 -0.000001235 -0.000000123 10 1 -0.000000426 -0.000001519 -0.000001326 11 1 0.000000448 0.000000215 -0.000001978 12 1 0.000001492 0.000001050 0.000000326 13 6 0.000003752 0.000010421 -0.000004448 14 6 0.000001018 0.000001426 0.000002682 15 1 -0.000002371 -0.000001520 0.000001002 16 1 -0.000000496 -0.000003530 0.000002083 17 1 -0.000001172 -0.000002453 0.000000238 18 1 0.000001376 -0.000002705 -0.000003049 19 1 -0.000000840 -0.000007017 0.000002622 20 1 0.000002092 -0.000004467 -0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013339 RMS 0.000004633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012561 RMS 0.000003380 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 --- 0.00053 0.00080 0.00145 0.00584 0.01655 Eigenvalues --- 0.01725 0.01743 0.02099 0.02372 0.02461 Eigenvalues --- 0.02652 0.02756 0.02854 0.04662 0.05154 Eigenvalues --- 0.05870 0.05965 0.08718 0.10827 0.11028 Eigenvalues --- 0.11588 0.12038 0.12211 0.12388 0.12484 Eigenvalues --- 0.13007 0.13088 0.14187 0.16807 0.18424 Eigenvalues --- 0.19235 0.19488 0.19590 0.20406 0.28790 Eigenvalues --- 0.29555 0.30274 0.30625 0.31256 0.32444 Eigenvalues --- 0.33382 0.33779 0.34772 0.35554 0.35860 Eigenvalues --- 0.35879 0.35907 0.35967 0.36165 0.41781 Eigenvalues --- 0.42090 0.47200 0.47389 0.51306 Angle between quadratic step and forces= 82.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056883 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 -0.00001 0.00000 -0.00002 -0.00002 2.86888 R2 2.83275 -0.00000 0.00000 0.00000 0.00000 2.83276 R3 2.08408 -0.00001 0.00000 -0.00004 -0.00004 2.08404 R4 2.09087 0.00000 0.00000 0.00001 0.00001 2.09088 R5 2.64467 -0.00001 0.00000 -0.00003 -0.00003 2.64465 R6 2.65044 -0.00001 0.00000 -0.00002 -0.00002 2.65042 R7 2.63954 -0.00001 0.00000 -0.00001 -0.00001 2.63954 R8 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R9 2.63596 -0.00001 0.00000 -0.00003 -0.00003 2.63593 R10 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R11 2.64023 -0.00001 0.00000 -0.00000 -0.00000 2.64022 R12 2.05383 -0.00000 0.00000 -0.00000 -0.00000 2.05382 R13 2.63498 -0.00001 0.00000 -0.00003 -0.00003 2.63495 R14 2.05446 -0.00000 0.00000 -0.00000 -0.00000 2.05445 R15 2.05523 -0.00000 0.00000 0.00000 0.00000 2.05524 R16 2.82041 -0.00001 0.00000 -0.00001 -0.00001 2.82040 R17 2.05560 0.00000 0.00000 0.00001 0.00001 2.05561 R18 2.07114 0.00000 0.00000 0.00002 0.00002 2.07116 R19 2.07669 -0.00000 0.00000 -0.00003 -0.00003 2.07666 R20 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A1 1.99452 -0.00000 0.00000 -0.00007 -0.00007 1.99445 A2 1.91283 -0.00000 0.00000 0.00003 0.00003 1.91287 A3 1.89670 0.00000 0.00000 -0.00001 -0.00001 1.89670 A4 1.90055 0.00000 0.00000 0.00002 0.00002 1.90056 A5 1.92675 -0.00000 0.00000 -0.00002 -0.00002 1.92673 A6 1.82485 0.00000 0.00000 0.00006 0.00006 1.82491 A7 2.11564 -0.00000 0.00000 0.00000 0.00000 2.11564 A8 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A9 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 A10 2.11163 0.00000 0.00000 0.00001 0.00001 2.11163 A11 2.08287 0.00000 0.00000 0.00001 0.00001 2.08288 A12 2.08869 -0.00000 0.00000 -0.00001 -0.00001 2.08868 A13 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09621 A14 2.09020 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A15 2.09677 0.00000 0.00000 0.00002 0.00002 2.09678 A16 2.08551 -0.00000 0.00000 -0.00000 -0.00000 2.08550 A17 2.09914 0.00000 0.00000 0.00001 0.00001 2.09915 A18 2.09854 0.00000 0.00000 -0.00001 -0.00001 2.09853 A19 2.09741 0.00000 0.00000 0.00001 0.00001 2.09742 A20 2.09531 -0.00000 0.00000 -0.00001 -0.00001 2.09530 A21 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09047 A22 2.11019 -0.00000 0.00000 -0.00000 -0.00000 2.11019 A23 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 A24 2.09308 -0.00000 0.00000 -0.00001 -0.00001 2.09307 A25 2.11655 0.00001 0.00000 0.00011 0.00011 2.11667 A26 2.05615 -0.00000 0.00000 -0.00006 -0.00006 2.05609 A27 2.07468 -0.00001 0.00000 -0.00011 -0.00011 2.07457 A28 1.95066 -0.00000 0.00000 -0.00004 -0.00004 1.95062 A29 1.94828 -0.00000 0.00000 0.00001 0.00001 1.94829 A30 1.95908 -0.00000 0.00000 0.00001 0.00001 1.95909 A31 1.88629 0.00000 0.00000 0.00001 0.00001 1.88630 A32 1.86136 0.00000 0.00000 -0.00005 -0.00005 1.86131 A33 1.85269 0.00000 0.00000 0.00006 0.00006 1.85275 D1 2.18188 -0.00000 0.00000 -0.00104 -0.00104 2.18084 D2 -0.96542 -0.00000 0.00000 -0.00082 -0.00082 -0.96624 D3 -1.96286 -0.00000 0.00000 -0.00104 -0.00104 -1.96390 D4 1.17302 0.00000 0.00000 -0.00082 -0.00082 1.17220 D5 0.02155 0.00000 0.00000 -0.00095 -0.00095 0.02060 D6 -3.12574 0.00000 0.00000 -0.00074 -0.00074 -3.12648 D7 2.86267 0.00000 0.00000 -0.00025 -0.00025 2.86242 D8 -0.56643 -0.00000 0.00000 -0.00050 -0.00050 -0.56693 D9 0.71755 0.00000 0.00000 -0.00026 -0.00026 0.71730 D10 -2.71155 -0.00000 0.00000 -0.00051 -0.00051 -2.71206 D11 -1.27641 -0.00000 0.00000 -0.00033 -0.00033 -1.27673 D12 1.57767 -0.00000 0.00000 -0.00058 -0.00058 1.57710 D13 3.13314 0.00000 0.00000 0.00012 0.00012 3.13326 D14 -0.00885 0.00000 0.00000 0.00021 0.00021 -0.00864 D15 -0.00287 -0.00000 0.00000 -0.00009 -0.00009 -0.00296 D16 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D17 -3.13306 -0.00000 0.00000 -0.00015 -0.00015 -3.13321 D18 0.01191 -0.00000 0.00000 -0.00018 -0.00018 0.01174 D19 0.00299 0.00000 0.00000 0.00006 0.00006 0.00305 D20 -3.13522 0.00000 0.00000 0.00003 0.00003 -3.13519 D21 0.00110 0.00000 0.00000 0.00008 0.00008 0.00118 D22 3.14042 0.00000 0.00000 0.00004 0.00004 3.14046 D23 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D24 -0.00077 -0.00000 0.00000 -0.00005 -0.00005 -0.00082 D25 0.00061 -0.00000 0.00000 -0.00003 -0.00003 0.00058 D26 3.14112 -0.00000 0.00000 -0.00006 -0.00006 3.14106 D27 -3.13871 0.00000 0.00000 0.00001 0.00001 -3.13870 D28 0.00180 -0.00000 0.00000 -0.00002 -0.00002 0.00178 D29 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D30 3.14143 -0.00000 0.00000 -0.00002 -0.00002 3.14142 D31 -3.14099 0.00000 0.00000 0.00003 0.00003 -3.14096 D32 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D33 -0.00136 0.00000 0.00000 -0.00001 -0.00001 -0.00137 D34 3.13684 0.00000 0.00000 0.00001 0.00001 3.13685 D35 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D36 -0.00508 0.00000 0.00000 0.00003 0.00003 -0.00505 D37 -2.87671 0.00000 0.00000 0.00091 0.00091 -2.87580 D38 -0.76174 -0.00000 0.00000 0.00090 0.00090 -0.76084 D39 1.31599 0.00000 0.00000 0.00099 0.00099 1.31698 D40 0.55536 0.00000 0.00000 0.00116 0.00116 0.55652 D41 2.67033 0.00000 0.00000 0.00115 0.00115 2.67148 D42 -1.53512 0.00000 0.00000 0.00124 0.00124 -1.53388 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-7.969502D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5181 -DE/DX = 0.0 ! ! R2 R(1,13) 1.499 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1028 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1064 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3995 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R8 R(3,12) 1.088 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3944 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4925 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0878 -DE/DX = 0.0 ! ! R18 R(14,15) 1.096 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R20 R(14,17) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.2737 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.5991 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.6727 -DE/DX = 0.0 ! ! A4 A(13,1,19) 108.8943 -DE/DX = 0.0 ! ! A5 A(13,1,20) 110.3934 -DE/DX = 0.0 ! ! A6 A(19,1,20) 104.5595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2173 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4426 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3394 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9877 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.34 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6723 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1041 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.759 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1368 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4906 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2726 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2368 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1731 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.052 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7749 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9049 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1706 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.9242 -DE/DX = 0.0 ! ! A25 A(1,13,14) 121.276 -DE/DX = 0.0 ! ! A26 A(1,13,18) 117.8055 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.8641 -DE/DX = 0.0 ! ! A28 A(13,14,15) 111.7624 -DE/DX = 0.0 ! ! A29 A(13,14,16) 111.6288 -DE/DX = 0.0 ! ! A30 A(13,14,17) 112.2476 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.077 -DE/DX = 0.0 ! ! A32 A(15,14,17) 106.6453 -DE/DX = 0.0 ! ! A33 A(16,14,17) 106.1548 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 124.9531 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -55.3614 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -112.5232 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 67.1623 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 1.1803 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -179.1342 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 164.0048 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -32.4828 -DE/DX = 0.0 ! ! D9 D(19,1,13,14) 41.098 -DE/DX = 0.0 ! ! D10 D(19,1,13,18) -155.3895 -DE/DX = 0.0 ! ! D11 D(20,1,13,14) -73.1515 -DE/DX = 0.0 ! ! D12 D(20,1,13,18) 90.3609 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.5226 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) -0.495 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.1694 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) 179.813 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.5195 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.6724 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.1749 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.6332 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0674 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 179.9353 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -179.915 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.047 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0331 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.9692 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) -179.8344 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) 0.1018 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0274 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 179.9899 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) -179.9636 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0537 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -0.0786 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 179.7281 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.9041 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -0.2892 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -164.7713 -DE/DX = 0.0 ! ! D38 D(1,13,14,16) -43.5929 -DE/DX = 0.0 ! ! D39 D(1,13,14,17) 75.4575 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 31.8862 -DE/DX = 0.0 ! ! D41 D(18,13,14,16) 153.0645 -DE/DX = 0.0 ! ! D42 D(18,13,14,17) -87.8851 -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 0.182761D+00 0.464532D+00 0.154951D+01 x 0.261076D-01 0.663589D-01 0.221349D+00 y -0.527079D-02 -0.133970D-01 -0.446876D-01 z -0.180810D+00 -0.459573D+00 -0.153297D+01 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 0.889133D+02 0.131756D+02 0.146598D+02 aniso 0.650491D+02 0.963928D+01 0.107251D+02 xx 0.912979D+02 0.135290D+02 0.150530D+02 yx -0.104335D+02 -0.154609D+01 -0.172026D+01 yy 0.524405D+02 0.777089D+01 0.864628D+01 zx 0.657595D+01 0.974456D+00 0.108423D+01 zy -0.306272D+01 -0.453848D+00 -0.504974D+00 zz 0.123002D+03 0.182270D+02 0.202802D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03088268 -0.51293499 -0.11094120 6 0.38359968 -0.18600056 -2.93085235 6 2.70850006 0.63366760 -3.88859843 6 3.08580511 0.91320525 -6.48603837 6 1.13137464 0.37620698 -8.17129603 6 -1.20040192 -0.44002072 -7.23995735 6 -1.56711150 -0.71562690 -4.64521304 1 -3.38796012 -1.34347258 -3.92805971 1 -2.73568385 -0.86310199 -8.53791779 1 1.41904590 0.59273085 -10.19331755 1 4.90657488 1.55449568 -7.18876096 1 4.24131768 1.05877449 -2.58583128 6 -2.24368500 0.92719300 0.91572157 6 -3.33193664 0.32938850 3.44812705 1 -5.20404143 1.17890811 3.69947488 1 -3.50922242 -1.71889985 3.74090309 1 -2.13806858 1.03866196 5.00977403 1 -2.71113820 2.72410660 0.03364386 1 -0.27857657 -2.53484935 0.32939087 1 1.72150699 0.03222146 0.89089738 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.182761D+00 0.464532D+00 0.154951D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.182761D+00 0.464532D+00 0.154951D+01 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 0.889133D+02 0.131756D+02 0.146598D+02 aniso 0.650491D+02 0.963928D+01 0.107251D+02 xx 0.937596D+02 0.138937D+02 0.154589D+02 yx 0.111562D+02 0.165318D+01 0.183941D+01 yy 0.526320D+02 0.779926D+01 0.867784D+01 zx -0.104694D+02 -0.155141D+01 -0.172618D+01 zy -0.352118D+01 -0.521785D+00 -0.580564D+00 zz 0.120348D+03 0.178338D+02 0.198428D+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 2-propylbenzyl radical\\0,2\C,-0.0239990825,0.2729792896,0 .0479181753\C,-0.0204396778,0.1435352749,1.5605413617\C,1.1239267333,- 0.2728687238,2.2502045858\C,1.124883886,-0.3806778868,3.6428242318\C,- 0.0255530356,-0.0730519986,4.3691656678\C,-1.175520838,0.3419276287,3. 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WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 12 minutes 23.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 26.2 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:35:17 2024.