Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124477/Gau-1821.inp" -scrdir="/scratch/webmo-13362/124477/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1822. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- 1.Naphthalene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 5 D11 0 H 8 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.41373 B2 1.37933 B3 1.41716 B4 1.43279 B5 1.37933 B6 1.08744 B7 1.41716 B8 1.37933 B9 1.41373 B10 1.37933 B11 1.08744 B12 1.08588 B13 1.08588 B14 1.08744 B15 1.08744 B16 1.08588 B17 1.08588 A1 120.31336 A2 120.70468 A3 118.98196 A4 120.31336 A5 120.38038 A6 122.03609 A7 120.70468 A8 120.31336 A9 120.31336 A10 120.38038 A11 119.77267 A12 119.91397 A13 118.91494 A14 118.91494 A15 119.77267 A16 119.77267 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4137 estimate D2E/DX2 ! ! R2 R(1,6) 1.3793 estimate D2E/DX2 ! ! R3 R(1,18) 1.0859 estimate D2E/DX2 ! ! R4 R(2,3) 1.3793 estimate D2E/DX2 ! ! R5 R(2,17) 1.0859 estimate D2E/DX2 ! ! R6 R(3,4) 1.4172 estimate D2E/DX2 ! ! R7 R(3,16) 1.0874 estimate D2E/DX2 ! ! R8 R(4,5) 1.4328 estimate D2E/DX2 ! ! R9 R(4,11) 1.4172 estimate D2E/DX2 ! ! R10 R(5,6) 1.4172 estimate D2E/DX2 ! ! R11 R(5,8) 1.4172 estimate D2E/DX2 ! ! R12 R(6,7) 1.0874 estimate D2E/DX2 ! ! R13 R(8,9) 1.3793 estimate D2E/DX2 ! ! R14 R(8,15) 1.0874 estimate D2E/DX2 ! ! R15 R(9,10) 1.4137 estimate D2E/DX2 ! ! R16 R(9,14) 1.0859 estimate D2E/DX2 ! ! R17 R(10,11) 1.3793 estimate D2E/DX2 ! ! R18 R(10,13) 1.0859 estimate D2E/DX2 ! ! R19 R(11,12) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3134 estimate D2E/DX2 ! ! A2 A(2,1,18) 119.7727 estimate D2E/DX2 ! ! A3 A(6,1,18) 119.914 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3134 estimate D2E/DX2 ! ! A5 A(1,2,17) 119.7727 estimate D2E/DX2 ! ! A6 A(3,2,17) 119.914 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.7047 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.3804 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.9149 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.982 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.0361 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.982 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.982 estimate D2E/DX2 ! ! A14 A(4,5,8) 118.982 estimate D2E/DX2 ! ! A15 A(6,5,8) 122.0361 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.7047 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.3804 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.9149 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.7047 estimate D2E/DX2 ! ! A20 A(5,8,15) 118.9149 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.3804 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.3134 estimate D2E/DX2 ! ! A23 A(8,9,14) 119.914 estimate D2E/DX2 ! ! A24 A(10,9,14) 119.7727 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.3134 estimate D2E/DX2 ! ! A26 A(9,10,13) 119.7727 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.914 estimate D2E/DX2 ! ! A28 A(4,11,10) 120.7047 estimate D2E/DX2 ! ! A29 A(4,11,12) 118.9149 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.3804 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(18,1,2,17) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(18,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(18,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 180.0 estimate D2E/DX2 ! ! D11 D(17,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(17,2,3,16) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(16,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,10) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,11,10) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,15) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,15) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 0.0 estimate D2E/DX2 ! ! D34 D(5,8,9,14) 180.0 estimate D2E/DX2 ! ! D35 D(15,8,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(15,8,9,14) 0.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D39 D(14,9,10,11) 180.0 estimate D2E/DX2 ! ! D40 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D41 D(9,10,11,4) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D43 D(13,10,11,4) 180.0 estimate D2E/DX2 ! ! D44 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.413734 3 6 0 1.190747 0.000000 2.109923 4 6 0 2.430435 0.000000 1.423263 5 6 0 2.430435 0.000000 -0.009529 6 6 0 1.190747 0.000000 -0.696189 7 1 0 1.192019 0.000000 -1.783624 8 6 0 3.670123 0.000000 -0.696189 9 6 0 4.860870 0.000000 0.000000 10 6 0 4.860870 0.000000 1.413734 11 6 0 3.670123 0.000000 2.109923 12 1 0 3.668851 0.000000 3.197358 13 1 0 5.803419 0.000000 1.952940 14 1 0 5.803419 0.000000 -0.539206 15 1 0 3.668851 0.000000 -1.783624 16 1 0 1.192019 0.000000 3.197358 17 1 0 -0.942549 0.000000 1.952940 18 1 0 -0.942549 0.000000 -0.539206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413734 0.000000 3 C 2.422737 1.379332 0.000000 4 C 2.816503 2.430454 1.417155 0.000000 5 C 2.430454 2.816503 2.455382 1.432792 0.000000 6 C 1.379332 2.422737 2.806112 2.455382 1.417155 7 H 2.145279 3.412332 3.893547 3.437702 2.163582 8 C 3.735570 4.233388 3.744539 2.455382 1.417155 9 C 4.860870 5.062282 4.233388 2.816503 2.430454 10 C 5.062282 4.860870 3.735570 2.430454 2.816503 11 C 4.233388 3.735570 2.479376 1.417155 2.455382 12 H 4.866576 4.079434 2.706199 2.163582 3.437702 13 H 6.123206 5.828414 4.615343 3.414320 3.902346 14 H 5.828414 6.123206 5.319269 3.902346 3.414320 15 H 4.079434 4.866576 4.615269 3.437702 2.163582 16 H 3.412332 2.145279 1.087436 2.163582 3.437702 17 H 2.168496 1.085883 2.139064 3.414320 3.902346 18 H 1.085883 2.168496 3.401299 3.902346 3.414320 6 7 8 9 10 6 C 0.000000 7 H 1.087436 0.000000 8 C 2.479376 2.706199 0.000000 9 C 3.735570 4.079434 1.379332 0.000000 10 C 4.233388 4.866576 2.422737 1.413734 0.000000 11 C 3.744539 4.615269 2.806112 2.422737 1.379332 12 H 4.615269 5.562812 3.893547 3.412332 2.145279 13 H 5.319269 5.935227 3.401299 2.168496 1.085883 14 H 4.615343 4.776357 2.139064 1.085883 2.168496 15 H 2.706199 2.476832 1.087436 2.145279 3.412332 16 H 3.893547 4.980982 4.615269 4.866576 4.079434 17 H 3.401299 4.303288 5.319269 6.123206 5.828414 18 H 2.139064 2.470821 4.615343 5.828414 6.123206 11 12 13 14 15 11 C 0.000000 12 H 1.087436 0.000000 13 H 2.139064 2.470821 0.000000 14 H 3.401299 4.303288 2.492146 0.000000 15 H 3.893547 4.980982 4.303288 2.470821 0.000000 16 H 2.706199 2.476832 4.776357 5.935227 5.562812 17 H 4.615343 4.776357 6.745968 7.191584 5.935227 18 H 5.319269 5.935227 7.191584 6.745968 4.776357 16 17 18 16 H 0.000000 17 H 2.470821 0.000000 18 H 4.303288 2.492146 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.430435 0.706867 2 6 0 0.000000 2.430435 -0.706867 3 6 0 0.000000 1.239688 -1.403056 4 6 0 0.000000 0.000000 -0.716396 5 6 0 0.000000 0.000000 0.716396 6 6 0 0.000000 1.239688 1.403056 7 1 0 0.000000 1.238416 2.490491 8 6 0 0.000000 -1.239688 1.403056 9 6 0 0.000000 -2.430435 0.706867 10 6 0 0.000000 -2.430435 -0.706867 11 6 0 0.000000 -1.239688 -1.403056 12 1 0 0.000000 -1.238416 -2.490491 13 1 0 0.000000 -3.372984 -1.246073 14 1 0 0.000000 -3.372984 1.246073 15 1 0 0.000000 -1.238416 2.490491 16 1 0 0.000000 1.238416 -2.490491 17 1 0 0.000000 3.372984 -1.246073 18 1 0 0.000000 3.372984 1.246073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1185460 1.2345853 0.8844463 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 24 symmetry adapted cartesian basis functions of B2G symmetry. There are 58 symmetry adapted cartesian basis functions of B3G symmetry. There are 20 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted cartesian basis functions of B1U symmetry. There are 58 symmetry adapted cartesian basis functions of B2U symmetry. There are 24 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 24 symmetry adapted basis functions of B2G symmetry. There are 54 symmetry adapted basis functions of B3G symmetry. There are 20 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of B1U symmetry. There are 54 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6539086015 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+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= 318 RedAO= T EigKep= 2.22D-06 NBF= 61 20 24 54 20 61 54 24 NBsUse= 316 1.00D-06 EigRej= 7.54D-07 NBFU= 61 20 24 53 20 60 54 24 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2U) (AG) (B3G) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AU) (AG) (B2U) (B1U) (AG) (B3G) (AG) (B2G) (B2U) (B1U) (B3U) (B1G) (B2U) (B2G) (AG) (B3G) (B1U) (B1U) (AU) (B3U) (AG) (B2U) (B1U) (B3U) (AG) (B2U) (B3G) (AG) (B2G) (B3G) (B1G) (B2U) (B1U) (B3G) (B1U) (AG) (AG) (AU) (B1U) (B2U) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B2U) (AG) (B2U) (AG) (B1U) (B1U) (B2U) (B3G) (B3G) (B1U) (B3G) (B1G) (AG) (B2U) (B3U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B3U) (B1U) (B1G) (B2G) (AG) (B3U) (AU) (AG) (B2U) (B1G) (B3U) (B2G) (B3G) (AG) (B1U) (B2U) (B3G) (AU) (B1U) (B3U) (B1G) (B2U) (AG) (B2G) (AU) (B2G) (B3G) (AG) (B2U) (AG) (B1U) (B1G) (B1U) (B3G) (AG) (B2U) (B1U) (AU) (B3U) (B3G) (B2U) (B1U) (B3G) (B2U) (AG) (AG) (B2G) (B3U) (B2U) (B3G) (AG) (B1U) (B1G) (B2G) (AU) (B2U) (B1G) (AG) (B3U) (B3G) (B1U) (B1U) (AG) (B2G) (B3G) (B3G) (B2U) (B2U) (B1U) (B1U) (AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (AU) (AG) (B3G) (B2U) (B2U) (B2G) (B1U) (B1G) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (B2U) (AU) (AG) (B3G) (B1U) (B2U) (B3U) (B1G) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2G) (B3U) (B1U) (B3G) (AU) (B1U) (B2U) (B2G) (B3G) (B1G) (AG) (B2U) (B3U) (B2U) (B3U) (AG) (B2G) (B1G) (AG) (AU) (B2U) (B1U) (B1G) (B3G) (AG) (B1U) (B3U) (B2G) (B3G) (AU) (AG) (B2U) (B1G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B2G) (B1U) (AG) (B3U) (B3G) (B2U) (B3U) (AU) (B2U) (B2G) (B1G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (B3G) (AU) (B2G) (B1U) (B2U) (B3G) (B2U) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.999410692 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (AG) (B3U) (B2U) (B1U) (AG) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B3U) (B1U) (B2G) (B3U) (B2U) (AG) (B1G) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (AU) (B2G) (B3G) (B1U) (B2U) (B2G) (AG) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B1U) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B1G) (B3U) (B3G) (B1U) (AG) (B3G) (B2U) (B1G) (B2G) (B1U) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (B3G) (AG) (B2U) (AU) (B1U) (B3U) (B2U) (AG) (B1U) (B3G) (B1G) (B2G) (AU) (B3G) (B2G) (B2U) (AG) (B1U) (AG) (B1U) (B3G) (B1G) (B2U) (B1U) (AG) (B2U) (B1U) (AU) (B3G) (B3U) (B3G) (AG) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (AU) (B2G) (B2U) (B1G) (B1U) (AG) (B3U) (B1U) (B3G) (B2G) (B3G) (AG) (B3G) (B2U) (B1U) (B2U) (AU) (B1U) (AG) (B1U) (B3G) (B3G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2U) (B2G) (B2U) (B1G) (B1U) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B2U) (B3G) (B3U) (B1U) (B1G) (B3G) (AG) (B1U) (AG) (B1U) (B3G) (B1U) (B2U) (B2G) (B3G) (B3U) (AU) (B2G) (B1G) (B2U) (AG) (B3U) (B3U) (B2U) (AG) (B1G) (B2G) (AU) (AG) (B1U) (B2U) (B1U) (B1G) (B3G) (AG) (B3U) (B2G) (B3G) (AG) (AU) (B1G) (B2U) (AU) (B3U) (B2U) (B3G) (AG) (B1U) (B2G) (B3U) (AG) (B1U) (B3G) (B2U) (AU) (B3U) (B2U) (B2G) (B1G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (AU) (B3G) (B2G) (B1U) (B2U) (B2U) (B3G) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18774 -10.18730 -10.17990 -10.17988 -10.17978 Alpha occ. eigenvalues -- -10.17975 -10.17928 -10.17927 -10.17895 -10.17894 Alpha occ. eigenvalues -- -0.88043 -0.82694 -0.77996 -0.74707 -0.72437 Alpha occ. eigenvalues -- -0.63215 -0.61767 -0.60221 -0.52104 -0.51620 Alpha occ. eigenvalues -- -0.50054 -0.45442 -0.44856 -0.42418 -0.42343 Alpha occ. eigenvalues -- -0.40659 -0.39779 -0.37711 -0.34604 -0.33917 Alpha occ. eigenvalues -- -0.33494 -0.29380 -0.25273 -0.22437 Alpha virt. eigenvalues -- -0.05216 -0.02367 0.00279 0.00484 0.01286 Alpha virt. eigenvalues -- 0.01381 0.03551 0.03570 0.05364 0.05631 Alpha virt. eigenvalues -- 0.05840 0.05971 0.06805 0.07534 0.07894 Alpha virt. eigenvalues -- 0.09428 0.10003 0.10199 0.11405 0.11932 Alpha virt. eigenvalues -- 0.12226 0.13857 0.14023 0.14657 0.15020 Alpha virt. eigenvalues -- 0.15214 0.16232 0.16558 0.16773 0.17246 Alpha virt. eigenvalues -- 0.17456 0.19004 0.19874 0.20304 0.20674 Alpha virt. eigenvalues -- 0.20824 0.20962 0.21355 0.21650 0.21994 Alpha virt. eigenvalues -- 0.22779 0.23507 0.24135 0.24990 0.26028 Alpha virt. eigenvalues -- 0.27100 0.27303 0.27692 0.28013 0.28109 Alpha virt. eigenvalues -- 0.29402 0.30115 0.32126 0.32421 0.32477 Alpha virt. eigenvalues -- 0.34035 0.34071 0.37220 0.43877 0.44249 Alpha virt. eigenvalues -- 0.45732 0.46210 0.48665 0.48827 0.50153 Alpha virt. eigenvalues -- 0.51045 0.52042 0.52688 0.53386 0.53599 Alpha virt. eigenvalues -- 0.53737 0.53907 0.55108 0.55868 0.56142 Alpha virt. eigenvalues -- 0.56261 0.56267 0.58068 0.61658 0.61938 Alpha virt. eigenvalues -- 0.62480 0.63529 0.63999 0.64458 0.65640 Alpha virt. eigenvalues -- 0.66626 0.66764 0.68417 0.69566 0.70729 Alpha virt. eigenvalues -- 0.71374 0.71694 0.72511 0.72543 0.75558 Alpha virt. eigenvalues -- 0.76348 0.77104 0.78576 0.78581 0.79699 Alpha virt. eigenvalues -- 0.79848 0.80236 0.81524 0.81623 0.81778 Alpha virt. eigenvalues -- 0.82925 0.83147 0.86829 0.87350 0.87647 Alpha virt. eigenvalues -- 0.87732 0.87812 0.90617 0.96634 0.97051 Alpha virt. eigenvalues -- 1.03197 1.05199 1.05644 1.07032 1.08759 Alpha virt. eigenvalues -- 1.13476 1.14273 1.19263 1.19280 1.19461 Alpha virt. eigenvalues -- 1.21576 1.21577 1.22984 1.23998 1.26787 Alpha virt. eigenvalues -- 1.27491 1.27828 1.28750 1.29564 1.31227 Alpha virt. eigenvalues -- 1.32891 1.33791 1.34806 1.36434 1.38331 Alpha virt. eigenvalues -- 1.40297 1.41897 1.45334 1.48206 1.51327 Alpha virt. eigenvalues -- 1.51763 1.52718 1.52841 1.53379 1.58935 Alpha virt. eigenvalues -- 1.62347 1.63183 1.66477 1.67608 1.67731 Alpha virt. eigenvalues -- 1.68485 1.69354 1.76023 1.82433 1.84091 Alpha virt. eigenvalues -- 1.88211 1.88932 1.90877 1.97829 2.00454 Alpha virt. eigenvalues -- 2.05722 2.10854 2.10957 2.16674 2.19348 Alpha virt. eigenvalues -- 2.23808 2.26387 2.33130 2.37040 2.46615 Alpha virt. eigenvalues -- 2.57914 2.61714 2.62664 2.62971 2.64586 Alpha virt. eigenvalues -- 2.65385 2.67177 2.67861 2.69440 2.73098 Alpha virt. eigenvalues -- 2.74265 2.76315 2.77012 2.77434 2.80724 Alpha virt. eigenvalues -- 2.80736 2.81039 2.83187 2.85238 2.87490 Alpha virt. eigenvalues -- 2.88634 2.89366 2.91863 3.04216 3.04957 Alpha virt. eigenvalues -- 3.06001 3.09315 3.10078 3.12495 3.13596 Alpha virt. eigenvalues -- 3.17765 3.17891 3.20402 3.21113 3.21868 Alpha virt. eigenvalues -- 3.23187 3.23985 3.26431 3.28387 3.28912 Alpha virt. eigenvalues -- 3.29007 3.32929 3.34369 3.36732 3.39273 Alpha virt. eigenvalues -- 3.40046 3.41183 3.44671 3.49499 3.50256 Alpha virt. eigenvalues -- 3.54095 3.54951 3.55266 3.56061 3.56691 Alpha virt. eigenvalues -- 3.58189 3.58586 3.60649 3.60750 3.60844 Alpha virt. eigenvalues -- 3.63623 3.65065 3.65588 3.67674 3.68924 Alpha virt. eigenvalues -- 3.70297 3.75834 3.75855 3.76689 3.78513 Alpha virt. eigenvalues -- 3.78514 3.80118 3.82730 3.83127 3.86583 Alpha virt. eigenvalues -- 3.86758 3.91633 3.93892 3.95093 3.96687 Alpha virt. eigenvalues -- 3.98146 3.99208 4.03724 4.09258 4.13302 Alpha virt. eigenvalues -- 4.25007 4.28403 4.28562 4.55863 4.58894 Alpha virt. eigenvalues -- 4.59002 4.70720 4.73403 4.82273 5.08709 Alpha virt. eigenvalues -- 5.25588 5.31695 23.61979 23.87904 23.92849 Alpha virt. eigenvalues -- 23.98110 24.03975 24.07098 24.08188 24.20458 Alpha virt. eigenvalues -- 24.23180 24.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190018 0.436587 -0.119678 0.050529 -0.112071 0.569439 2 C 0.436587 5.190018 0.569439 -0.112071 0.050529 -0.119678 3 C -0.119678 0.569439 5.303299 -0.002031 -0.025280 0.078152 4 C 0.050529 -0.112071 -0.002031 6.298127 -0.308672 -0.025280 5 C -0.112071 0.050529 -0.025280 -0.308672 6.298127 -0.002031 6 C 0.569439 -0.119678 0.078152 -0.025280 -0.002031 5.303299 7 H -0.033191 0.018509 0.003983 0.007058 -0.072582 0.403058 8 C -0.174928 0.045202 0.134501 -0.025280 -0.002031 -0.049962 9 C -0.085676 0.043022 0.045202 0.050529 -0.112071 -0.174928 10 C 0.043022 -0.085676 -0.174928 -0.112071 0.050529 0.045202 11 C 0.045202 -0.174928 -0.049962 -0.002031 -0.025280 0.134501 12 H -0.000645 0.004702 -0.000384 -0.072582 0.007058 -0.001998 13 H -0.000469 0.001054 0.006162 0.023062 -0.011395 -0.001747 14 H 0.001054 -0.000469 -0.001747 -0.011395 0.023062 0.006162 15 H 0.004702 -0.000645 -0.001998 0.007058 -0.072582 -0.000384 16 H 0.018509 -0.033191 0.403058 -0.072582 0.007058 0.003983 17 H -0.054926 0.394739 -0.029176 0.023062 -0.011395 0.009055 18 H 0.394739 -0.054926 0.009055 -0.011395 0.023062 -0.029176 7 8 9 10 11 12 1 C -0.033191 -0.174928 -0.085676 0.043022 0.045202 -0.000645 2 C 0.018509 0.045202 0.043022 -0.085676 -0.174928 0.004702 3 C 0.003983 0.134501 0.045202 -0.174928 -0.049962 -0.000384 4 C 0.007058 -0.025280 0.050529 -0.112071 -0.002031 -0.072582 5 C -0.072582 -0.002031 -0.112071 0.050529 -0.025280 0.007058 6 C 0.403058 -0.049962 -0.174928 0.045202 0.134501 -0.001998 7 H 0.585687 -0.000384 0.004702 -0.000645 -0.001998 0.000030 8 C -0.000384 5.303299 0.569439 -0.119678 0.078152 0.003983 9 C 0.004702 0.569439 5.190018 0.436587 -0.119678 0.018509 10 C -0.000645 -0.119678 0.436587 5.190018 0.569439 -0.033191 11 C -0.001998 0.078152 -0.119678 0.569439 5.303299 0.403058 12 H 0.000030 0.003983 0.018509 -0.033191 0.403058 0.585687 13 H -0.000002 0.009055 -0.054926 0.394739 -0.029176 -0.006759 14 H -0.000043 -0.029176 0.394739 -0.054926 0.009055 -0.000422 15 H 0.005973 0.403058 -0.033191 0.018509 0.003983 0.000091 16 H 0.000091 -0.001998 -0.000645 0.004702 -0.000384 0.005973 17 H -0.000422 -0.001747 -0.000469 0.001054 0.006162 -0.000043 18 H -0.006759 0.006162 0.001054 -0.000469 -0.001747 -0.000002 13 14 15 16 17 18 1 C -0.000469 0.001054 0.004702 0.018509 -0.054926 0.394739 2 C 0.001054 -0.000469 -0.000645 -0.033191 0.394739 -0.054926 3 C 0.006162 -0.001747 -0.001998 0.403058 -0.029176 0.009055 4 C 0.023062 -0.011395 0.007058 -0.072582 0.023062 -0.011395 5 C -0.011395 0.023062 -0.072582 0.007058 -0.011395 0.023062 6 C -0.001747 0.006162 -0.000384 0.003983 0.009055 -0.029176 7 H -0.000002 -0.000043 0.005973 0.000091 -0.000422 -0.006759 8 C 0.009055 -0.029176 0.403058 -0.001998 -0.001747 0.006162 9 C -0.054926 0.394739 -0.033191 -0.000645 -0.000469 0.001054 10 C 0.394739 -0.054926 0.018509 0.004702 0.001054 -0.000469 11 C -0.029176 0.009055 0.003983 -0.000384 0.006162 -0.001747 12 H -0.006759 -0.000422 0.000091 0.005973 -0.000043 -0.000002 13 H 0.590848 -0.004950 -0.000422 -0.000043 -0.000001 0.000000 14 H -0.004950 0.590848 -0.006759 -0.000002 0.000000 -0.000001 15 H -0.000422 -0.006759 0.585687 0.000030 -0.000002 -0.000043 16 H -0.000043 -0.000002 0.000030 0.585687 -0.006759 -0.000422 17 H -0.000001 0.000000 -0.000002 -0.006759 0.590848 -0.004950 18 H 0.000000 -0.000001 -0.000043 -0.000422 -0.004950 0.590848 Mulliken charges: 1 1 C -0.172217 2 C -0.172217 3 C -0.147668 4 C 0.295964 5 C 0.295964 6 C -0.147668 7 H 0.086933 8 C -0.147668 9 C -0.172217 10 C -0.172217 11 C -0.147668 12 H 0.086933 13 H 0.084969 14 H 0.084969 15 H 0.086933 16 H 0.086933 17 H 0.084969 18 H 0.084969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087247 2 C -0.087247 3 C -0.060735 4 C 0.295964 5 C 0.295964 6 C -0.060735 8 C -0.060735 9 C -0.087247 10 C -0.087247 11 C -0.060735 Electronic spatial extent (au): = 1292.1352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4912 YY= -52.0720 ZZ= -52.1381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2574 YY= 4.1618 ZZ= 4.0957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7095 YYYY= -1103.3115 ZZZZ= -492.1505 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -243.5667 XXZZ= -114.9357 YYZZ= -271.3103 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.576539086015D+02 E-N=-1.810365244756D+03 KE= 3.841832088727D+02 Symmetry AG KE= 1.127738251744D+02 Symmetry B1G KE= 1.991650665516D+00 Symmetry B2G KE= 2.159035926333D+00 Symmetry B3G KE= 7.574701787348D+01 Symmetry AU KE= 2.362672382964D+00 Symmetry B1U KE= 1.072071163605D+02 Symmetry B2U KE= 7.781520090830D+01 Symmetry B3U KE= 4.126689581151D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004269066 0.000000000 -0.002683660 2 6 0.004269066 0.000000000 0.002683660 3 6 -0.005413723 0.000000000 -0.002858252 4 6 0.000000000 0.000000000 -0.000353655 5 6 0.000000000 0.000000000 0.000353655 6 6 -0.005413723 0.000000000 0.002858252 7 1 -0.000100518 0.000000000 0.002103463 8 6 0.005413723 0.000000000 0.002858252 9 6 -0.004269066 0.000000000 -0.002683660 10 6 -0.004269066 0.000000000 0.002683660 11 6 0.005413723 0.000000000 -0.002858252 12 1 0.000100518 0.000000000 -0.002103463 13 1 -0.001280455 0.000000000 -0.001015744 14 1 -0.001280455 0.000000000 0.001015744 15 1 0.000100518 0.000000000 0.002103463 16 1 -0.000100518 0.000000000 -0.002103463 17 1 0.001280455 0.000000000 -0.001015744 18 1 0.001280455 0.000000000 0.001015744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413723 RMS 0.002278295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006610091 RMS 0.001580231 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01791 0.01810 0.01820 0.02011 0.02017 Eigenvalues --- 0.02026 0.02042 0.02116 0.02116 0.02131 Eigenvalues --- 0.02131 0.02162 0.02179 0.02234 0.02247 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22336 0.22801 0.24272 0.24709 0.35111 Eigenvalues --- 0.35111 0.35111 0.35111 0.35293 0.35293 Eigenvalues --- 0.35293 0.35293 0.36573 0.40172 0.40671 Eigenvalues --- 0.41536 0.42276 0.43095 0.43116 0.47471 Eigenvalues --- 0.47643 0.48665 0.48687 RFO step: Lambda=-5.19220906D-04 EMin= 1.79092544D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00539972 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.92D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67157 -0.00194 0.00000 -0.00494 -0.00494 2.66663 R2 2.60656 -0.00661 0.00000 -0.01363 -0.01363 2.59293 R3 2.05202 -0.00162 0.00000 -0.00457 -0.00457 2.04745 R4 2.60656 -0.00661 0.00000 -0.01363 -0.01363 2.59293 R5 2.05202 -0.00162 0.00000 -0.00457 -0.00457 2.04745 R6 2.67803 -0.00069 0.00000 -0.00137 -0.00136 2.67667 R7 2.05496 -0.00210 0.00000 -0.00598 -0.00598 2.04897 R8 2.70758 -0.00307 0.00000 -0.00651 -0.00651 2.70107 R9 2.67803 -0.00069 0.00000 -0.00137 -0.00136 2.67667 R10 2.67803 -0.00069 0.00000 -0.00137 -0.00136 2.67667 R11 2.67803 -0.00069 0.00000 -0.00137 -0.00136 2.67667 R12 2.05496 -0.00210 0.00000 -0.00598 -0.00598 2.04897 R13 2.60656 -0.00661 0.00000 -0.01363 -0.01363 2.59293 R14 2.05496 -0.00210 0.00000 -0.00598 -0.00598 2.04897 R15 2.67157 -0.00194 0.00000 -0.00494 -0.00494 2.66663 R16 2.05202 -0.00162 0.00000 -0.00457 -0.00457 2.04745 R17 2.60656 -0.00661 0.00000 -0.01363 -0.01363 2.59293 R18 2.05202 -0.00162 0.00000 -0.00457 -0.00457 2.04745 R19 2.05496 -0.00210 0.00000 -0.00598 -0.00598 2.04897 A1 2.09986 0.00025 0.00000 -0.00017 -0.00017 2.09970 A2 2.09043 -0.00038 0.00000 -0.00149 -0.00149 2.08894 A3 2.09289 0.00013 0.00000 0.00166 0.00166 2.09455 A4 2.09986 0.00025 0.00000 -0.00017 -0.00017 2.09970 A5 2.09043 -0.00038 0.00000 -0.00149 -0.00149 2.08894 A6 2.09289 0.00013 0.00000 0.00166 0.00166 2.09455 A7 2.10669 0.00055 0.00000 0.00265 0.00265 2.10934 A8 2.10103 -0.00038 0.00000 -0.00195 -0.00195 2.09908 A9 2.07546 -0.00018 0.00000 -0.00070 -0.00070 2.07476 A10 2.07663 -0.00080 0.00000 -0.00248 -0.00248 2.07415 A11 2.12993 0.00160 0.00000 0.00496 0.00496 2.13489 A12 2.07663 -0.00080 0.00000 -0.00248 -0.00248 2.07415 A13 2.07663 -0.00080 0.00000 -0.00248 -0.00248 2.07415 A14 2.07663 -0.00080 0.00000 -0.00248 -0.00248 2.07415 A15 2.12993 0.00160 0.00000 0.00496 0.00496 2.13489 A16 2.10669 0.00055 0.00000 0.00265 0.00265 2.10934 A17 2.10103 -0.00038 0.00000 -0.00195 -0.00195 2.09908 A18 2.07546 -0.00018 0.00000 -0.00070 -0.00070 2.07476 A19 2.10669 0.00055 0.00000 0.00265 0.00265 2.10934 A20 2.07546 -0.00018 0.00000 -0.00070 -0.00070 2.07476 A21 2.10103 -0.00038 0.00000 -0.00195 -0.00195 2.09908 A22 2.09986 0.00025 0.00000 -0.00017 -0.00017 2.09970 A23 2.09289 0.00013 0.00000 0.00166 0.00166 2.09455 A24 2.09043 -0.00038 0.00000 -0.00149 -0.00149 2.08894 A25 2.09986 0.00025 0.00000 -0.00017 -0.00017 2.09970 A26 2.09043 -0.00038 0.00000 -0.00149 -0.00149 2.08894 A27 2.09289 0.00013 0.00000 0.00166 0.00166 2.09455 A28 2.10669 0.00055 0.00000 0.00265 0.00265 2.10934 A29 2.07546 -0.00018 0.00000 -0.00070 -0.00070 2.07476 A30 2.10103 -0.00038 0.00000 -0.00195 -0.00195 2.09908 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006610 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.015709 0.001800 NO RMS Displacement 0.005401 0.001200 NO Predicted change in Energy=-2.599218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005044 0.000000 0.001307 2 6 0 0.005044 0.000000 1.412427 3 6 0 1.189681 0.000000 2.104776 4 6 0 2.430435 0.000000 1.421541 5 6 0 2.430435 0.000000 -0.007807 6 6 0 1.189681 0.000000 -0.691042 7 1 0 1.189015 0.000000 -1.775311 8 6 0 3.671189 0.000000 -0.691042 9 6 0 4.855826 0.000000 0.001307 10 6 0 4.855826 0.000000 1.412427 11 6 0 3.671189 0.000000 2.104776 12 1 0 3.671855 0.000000 3.189045 13 1 0 5.797074 0.000000 1.949032 14 1 0 5.797074 0.000000 -0.535298 15 1 0 3.671855 0.000000 -1.775311 16 1 0 1.189015 0.000000 3.189045 17 1 0 -0.936204 0.000000 1.949032 18 1 0 -0.936204 0.000000 -0.535298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411119 0.000000 3 C 2.414113 1.372119 0.000000 4 C 2.810620 2.425408 1.416433 0.000000 5 C 2.425408 2.810620 2.449995 1.429347 0.000000 6 C 1.372119 2.414113 2.795817 2.449995 1.416433 7 H 2.134985 3.400509 3.880087 3.429429 2.159907 8 C 3.730948 4.226725 3.738246 2.449995 1.416433 9 C 4.850782 5.051866 4.226725 2.810620 2.425408 10 C 5.051866 4.850782 3.730948 2.425408 2.810620 11 C 4.226725 3.730948 2.481509 1.416433 2.449995 12 H 4.858722 4.074540 2.708658 2.159907 3.429429 13 H 6.110749 5.816835 4.610025 3.407713 3.894031 14 H 5.816835 6.110749 5.310185 3.894031 3.407713 15 H 4.074540 4.858722 4.606112 3.429429 2.159907 16 H 3.400509 2.134985 1.084270 2.159907 3.429429 17 H 2.163234 1.083464 2.131582 3.407713 3.894031 18 H 1.083464 2.163234 3.389598 3.894031 3.407713 6 7 8 9 10 6 C 0.000000 7 H 1.084270 0.000000 8 C 2.481509 2.708658 0.000000 9 C 3.730948 4.074540 1.372119 0.000000 10 C 4.226725 4.858722 2.414113 1.411119 0.000000 11 C 3.738246 4.606112 2.795817 2.414113 1.372119 12 H 4.606112 5.550615 3.880087 3.400509 2.134985 13 H 5.310185 5.924943 3.389598 2.163234 1.083464 14 H 4.610025 4.771985 2.131582 1.083464 2.163234 15 H 2.708658 2.482840 1.084270 2.134985 3.400509 16 H 3.880087 4.964357 4.606112 4.858722 4.074540 17 H 3.389598 4.288041 5.310185 6.110749 5.816835 18 H 2.131582 2.460527 4.610025 5.816835 6.110749 11 12 13 14 15 11 C 0.000000 12 H 1.084270 0.000000 13 H 2.131582 2.460527 0.000000 14 H 3.389598 4.288041 2.484330 0.000000 15 H 3.880087 4.964357 4.288041 2.460527 0.000000 16 H 2.708658 2.482840 4.771985 5.924943 5.550615 17 H 4.610025 4.771985 6.733279 7.176973 5.924943 18 H 5.310185 5.924943 7.176973 6.733279 4.771985 16 17 18 16 H 0.000000 17 H 2.460527 0.000000 18 H 4.288041 2.484330 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.425391 0.705560 2 6 0 0.000000 2.425391 -0.705560 3 6 0 0.000000 1.240754 -1.397909 4 6 0 0.000000 0.000000 -0.714674 5 6 0 0.000000 0.000000 0.714674 6 6 0 0.000000 1.240754 1.397909 7 1 0 0.000000 1.241420 2.482178 8 6 0 0.000000 -1.240754 1.397909 9 6 0 0.000000 -2.425391 0.705560 10 6 0 0.000000 -2.425391 -0.705560 11 6 0 0.000000 -1.240754 -1.397909 12 1 0 0.000000 -1.241420 -2.482178 13 1 0 0.000000 -3.366639 -1.242165 14 1 0 0.000000 -3.366639 1.242165 15 1 0 0.000000 -1.241420 2.482178 16 1 0 0.000000 1.241420 -2.482178 17 1 0 0.000000 3.366639 -1.242165 18 1 0 0.000000 3.366639 1.242165 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1387993 1.2381877 0.8879219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 24 symmetry adapted cartesian basis functions of B2G symmetry. There are 58 symmetry adapted cartesian basis functions of B3G symmetry. There are 20 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted cartesian basis functions of B1U symmetry. There are 58 symmetry adapted cartesian basis functions of B2U symmetry. There are 24 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 24 symmetry adapted basis functions of B2G symmetry. There are 54 symmetry adapted basis functions of B3G symmetry. There are 20 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of B1U symmetry. There are 54 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.7229886588 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+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= 318 RedAO= T EigKep= 2.15D-06 NBF= 61 20 24 54 20 61 54 24 NBsUse= 316 1.00D-06 EigRej= 7.42D-07 NBFU= 61 20 24 53 20 60 54 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124477/Gau-1822.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 orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.999672395 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451880 0.000000000 -0.001321833 2 6 0.000451880 0.000000000 0.001321833 3 6 -0.000974908 0.000000000 -0.000140242 4 6 0.000000000 0.000000000 -0.000454199 5 6 0.000000000 0.000000000 0.000454199 6 6 -0.000974908 0.000000000 0.000140242 7 1 0.000123251 0.000000000 -0.000178450 8 6 0.000974908 0.000000000 0.000140242 9 6 -0.000451880 0.000000000 -0.001321833 10 6 -0.000451880 0.000000000 0.001321833 11 6 0.000974908 0.000000000 -0.000140242 12 1 -0.000123251 0.000000000 0.000178450 13 1 0.000133927 0.000000000 -0.000045859 14 1 0.000133927 0.000000000 0.000045859 15 1 -0.000123251 0.000000000 -0.000178450 16 1 0.000123251 0.000000000 0.000178450 17 1 -0.000133927 0.000000000 -0.000045859 18 1 -0.000133927 0.000000000 0.000045859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321833 RMS 0.000478561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075878 RMS 0.000223001 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-04 DEPred=-2.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.0454D-01 1.0425D-01 Trust test= 1.01D+00 RLast= 3.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01791 0.01810 0.01821 0.02011 0.02017 Eigenvalues --- 0.02027 0.02043 0.02115 0.02115 0.02132 Eigenvalues --- 0.02132 0.02162 0.02179 0.02234 0.02247 Eigenvalues --- 0.15887 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.22000 0.22000 Eigenvalues --- 0.22333 0.22738 0.24270 0.24708 0.35111 Eigenvalues --- 0.35111 0.35111 0.35222 0.35293 0.35293 Eigenvalues --- 0.35293 0.35478 0.36594 0.40148 0.40652 Eigenvalues --- 0.40976 0.41536 0.43094 0.43153 0.47467 Eigenvalues --- 0.47638 0.48685 0.49993 RFO step: Lambda=-1.15650495D-05 EMin= 1.79120480D-02 Quartic linear search produced a step of 0.00254. Iteration 1 RMS(Cart)= 0.00049617 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 0.00108 -0.00001 0.00239 0.00238 2.66901 R2 2.59293 -0.00038 -0.00003 -0.00103 -0.00106 2.59186 R3 2.04745 0.00009 -0.00001 0.00018 0.00016 2.04761 R4 2.59293 -0.00038 -0.00003 -0.00103 -0.00106 2.59186 R5 2.04745 0.00009 -0.00001 0.00018 0.00016 2.04761 R6 2.67667 0.00058 0.00000 0.00133 0.00133 2.67800 R7 2.04897 0.00018 -0.00002 0.00039 0.00038 2.04935 R8 2.70107 0.00002 -0.00002 -0.00009 -0.00010 2.70097 R9 2.67667 0.00058 0.00000 0.00133 0.00133 2.67800 R10 2.67667 0.00058 0.00000 0.00133 0.00133 2.67800 R11 2.67667 0.00058 0.00000 0.00133 0.00133 2.67800 R12 2.04897 0.00018 -0.00002 0.00039 0.00038 2.04935 R13 2.59293 -0.00038 -0.00003 -0.00103 -0.00106 2.59186 R14 2.04897 0.00018 -0.00002 0.00039 0.00038 2.04935 R15 2.66663 0.00108 -0.00001 0.00239 0.00238 2.66901 R16 2.04745 0.00009 -0.00001 0.00018 0.00016 2.04761 R17 2.59293 -0.00038 -0.00003 -0.00103 -0.00106 2.59186 R18 2.04745 0.00009 -0.00001 0.00018 0.00016 2.04761 R19 2.04897 0.00018 -0.00002 0.00039 0.00038 2.04935 A1 2.09970 -0.00002 0.00000 -0.00007 -0.00007 2.09962 A2 2.08894 -0.00010 0.00000 -0.00067 -0.00068 2.08826 A3 2.09455 0.00012 0.00000 0.00075 0.00075 2.09530 A4 2.09970 -0.00002 0.00000 -0.00007 -0.00007 2.09962 A5 2.08894 -0.00010 0.00000 -0.00067 -0.00068 2.08826 A6 2.09455 0.00012 0.00000 0.00075 0.00075 2.09530 A7 2.10934 0.00001 0.00001 0.00011 0.00012 2.10946 A8 2.09908 0.00012 0.00000 0.00072 0.00072 2.09980 A9 2.07476 -0.00013 0.00000 -0.00084 -0.00084 2.07392 A10 2.07415 0.00001 -0.00001 -0.00004 -0.00004 2.07410 A11 2.13489 -0.00001 0.00001 0.00007 0.00009 2.13498 A12 2.07415 0.00001 -0.00001 -0.00004 -0.00004 2.07410 A13 2.07415 0.00001 -0.00001 -0.00004 -0.00004 2.07410 A14 2.07415 0.00001 -0.00001 -0.00004 -0.00004 2.07410 A15 2.13489 -0.00001 0.00001 0.00007 0.00009 2.13498 A16 2.10934 0.00001 0.00001 0.00011 0.00012 2.10946 A17 2.09908 0.00012 0.00000 0.00072 0.00072 2.09980 A18 2.07476 -0.00013 0.00000 -0.00084 -0.00084 2.07392 A19 2.10934 0.00001 0.00001 0.00011 0.00012 2.10946 A20 2.07476 -0.00013 0.00000 -0.00084 -0.00084 2.07392 A21 2.09908 0.00012 0.00000 0.00072 0.00072 2.09980 A22 2.09970 -0.00002 0.00000 -0.00007 -0.00007 2.09962 A23 2.09455 0.00012 0.00000 0.00075 0.00075 2.09530 A24 2.08894 -0.00010 0.00000 -0.00067 -0.00068 2.08826 A25 2.09970 -0.00002 0.00000 -0.00007 -0.00007 2.09962 A26 2.08894 -0.00010 0.00000 -0.00067 -0.00068 2.08826 A27 2.09455 0.00012 0.00000 0.00075 0.00075 2.09530 A28 2.10934 0.00001 0.00001 0.00011 0.00012 2.10946 A29 2.07476 -0.00013 0.00000 -0.00084 -0.00084 2.07392 A30 2.09908 0.00012 0.00000 0.00072 0.00072 2.09980 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-5.784638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004833 0.000000 0.000677 2 6 0 0.004833 0.000000 1.413057 3 6 0 1.189035 0.000000 2.105033 4 6 0 2.430435 0.000000 1.421513 5 6 0 2.430435 0.000000 -0.007779 6 6 0 1.189035 0.000000 -0.691299 7 1 0 1.189230 0.000000 -1.775768 8 6 0 3.671835 0.000000 -0.691299 9 6 0 4.856037 0.000000 0.000677 10 6 0 4.856037 0.000000 1.413057 11 6 0 3.671835 0.000000 2.105033 12 1 0 3.671640 0.000000 3.189502 13 1 0 5.797724 0.000000 1.949067 14 1 0 5.797724 0.000000 -0.535333 15 1 0 3.671640 0.000000 -1.775768 16 1 0 1.189230 0.000000 3.189502 17 1 0 -0.936854 0.000000 1.949067 18 1 0 -0.936854 0.000000 -0.535333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412380 0.000000 3 C 2.414673 1.371556 0.000000 4 C 2.811106 2.425616 1.417135 0.000000 5 C 2.425616 2.811106 2.450520 1.429292 0.000000 6 C 1.371556 2.414673 2.796332 2.450520 1.417135 7 H 2.135077 3.401676 3.880801 3.429751 2.160179 8 C 3.731719 4.227909 3.739487 2.450520 1.417135 9 C 4.851203 5.052622 4.227909 2.811106 2.425616 10 C 5.052622 4.851203 3.731719 2.425616 2.811106 11 C 4.227909 3.731719 2.482799 1.417135 2.450520 12 H 4.859431 4.074460 2.709132 2.160179 3.429751 13 H 6.111776 5.817636 4.611327 3.408365 3.894596 14 H 5.817636 6.111776 5.311454 3.894596 3.408365 15 H 4.074460 4.859431 4.606945 3.429751 2.160179 16 H 3.401676 2.135077 1.084469 2.160179 3.429751 17 H 2.164023 1.083551 2.131603 3.408365 3.894596 18 H 1.083551 2.164023 3.389828 3.894596 3.408365 6 7 8 9 10 6 C 0.000000 7 H 1.084469 0.000000 8 C 2.482799 2.709132 0.000000 9 C 3.731719 4.074460 1.371556 0.000000 10 C 4.227909 4.859431 2.414673 1.412380 0.000000 11 C 3.739487 4.606945 2.796332 2.414673 1.371556 12 H 4.606945 5.551240 3.880801 3.401676 2.135077 13 H 5.311454 5.925589 3.389828 2.164023 1.083551 14 H 4.611327 4.772515 2.131603 1.083551 2.164023 15 H 2.709132 2.482409 1.084469 2.135077 3.401676 16 H 3.880801 4.965270 4.606945 4.859431 4.074460 17 H 3.389828 4.288896 5.311454 6.111776 5.817636 18 H 2.131603 2.461486 4.611327 5.817636 6.111776 11 12 13 14 15 11 C 0.000000 12 H 1.084469 0.000000 13 H 2.131603 2.461486 0.000000 14 H 3.389828 4.288896 2.484399 0.000000 15 H 3.880801 4.965270 4.288896 2.461486 0.000000 16 H 2.709132 2.482409 4.772515 5.925589 5.551240 17 H 4.611327 4.772515 6.734579 7.178216 5.925589 18 H 5.311454 5.925589 7.178216 6.734579 4.772515 16 17 18 16 H 0.000000 17 H 2.461486 0.000000 18 H 4.288896 2.484399 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.425602 0.706190 2 6 0 0.000000 2.425602 -0.706190 3 6 0 0.000000 1.241400 -1.398166 4 6 0 0.000000 0.000000 -0.714646 5 6 0 0.000000 0.000000 0.714646 6 6 0 0.000000 1.241400 1.398166 7 1 0 0.000000 1.241205 2.482635 8 6 0 0.000000 -1.241400 1.398166 9 6 0 0.000000 -2.425602 0.706190 10 6 0 0.000000 -2.425602 -0.706190 11 6 0 0.000000 -1.241400 -1.398166 12 1 0 0.000000 -1.241205 -2.482635 13 1 0 0.000000 -3.367289 -1.242200 14 1 0 0.000000 -3.367289 1.242200 15 1 0 0.000000 -1.241205 2.482635 16 1 0 0.000000 1.241205 -2.482635 17 1 0 0.000000 3.367289 -1.242200 18 1 0 0.000000 3.367289 1.242200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1371284 1.2377590 0.8875678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 24 symmetry adapted cartesian basis functions of B2G symmetry. There are 58 symmetry adapted cartesian basis functions of B3G symmetry. There are 20 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted cartesian basis functions of B1U symmetry. There are 58 symmetry adapted cartesian basis functions of B2U symmetry. There are 24 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 24 symmetry adapted basis functions of B2G symmetry. There are 54 symmetry adapted basis functions of B3G symmetry. There are 20 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of B1U symmetry. There are 54 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.6350701137 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+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= 318 RedAO= T EigKep= 2.15D-06 NBF= 61 20 24 54 20 61 54 24 NBsUse= 316 1.00D-06 EigRej= 7.45D-07 NBFU= 61 20 24 53 20 60 54 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124477/Gau-1822.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 orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.999679743 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110686 0.000000000 -0.000357468 2 6 0.000110686 0.000000000 0.000357468 3 6 -0.000217320 0.000000000 -0.000018208 4 6 0.000000000 0.000000000 -0.000366636 5 6 0.000000000 0.000000000 0.000366636 6 6 -0.000217320 0.000000000 0.000018208 7 1 0.000058994 0.000000000 -0.000052977 8 6 0.000217320 0.000000000 0.000018208 9 6 -0.000110686 0.000000000 -0.000357468 10 6 -0.000110686 0.000000000 0.000357468 11 6 0.000217320 0.000000000 -0.000018208 12 1 -0.000058994 0.000000000 0.000052977 13 1 0.000055264 0.000000000 -0.000045397 14 1 0.000055264 0.000000000 0.000045397 15 1 -0.000058994 0.000000000 -0.000052977 16 1 0.000058994 0.000000000 0.000052977 17 1 -0.000055264 0.000000000 -0.000045397 18 1 -0.000055264 0.000000000 0.000045397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366636 RMS 0.000140425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265757 RMS 0.000063009 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.35D-06 DEPred=-5.78D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-03 DXNew= 5.0454D-01 1.7153D-02 Trust test= 1.27D+00 RLast= 5.72D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01791 0.01810 0.01821 0.02011 0.02018 Eigenvalues --- 0.02027 0.02043 0.02116 0.02116 0.02132 Eigenvalues --- 0.02132 0.02162 0.02179 0.02235 0.02247 Eigenvalues --- 0.13459 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.22000 0.22000 Eigenvalues --- 0.22333 0.22883 0.24271 0.24708 0.32426 Eigenvalues --- 0.35111 0.35111 0.35111 0.35240 0.35293 Eigenvalues --- 0.35293 0.35293 0.35572 0.40147 0.40149 Eigenvalues --- 0.40653 0.41536 0.43094 0.43664 0.47467 Eigenvalues --- 0.47639 0.48686 0.48920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.75662537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37050 -0.37050 Iteration 1 RMS(Cart)= 0.00032333 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 0.00027 0.00088 0.00005 0.00093 2.66995 R2 2.59186 -0.00007 -0.00039 0.00004 -0.00036 2.59151 R3 2.04761 0.00003 0.00006 0.00000 0.00007 2.04768 R4 2.59186 -0.00007 -0.00039 0.00004 -0.00036 2.59151 R5 2.04761 0.00003 0.00006 0.00000 0.00007 2.04768 R6 2.67800 0.00013 0.00049 -0.00004 0.00045 2.67845 R7 2.04935 0.00005 0.00014 0.00003 0.00017 2.04952 R8 2.70097 -0.00020 -0.00004 -0.00078 -0.00081 2.70016 R9 2.67800 0.00013 0.00049 -0.00004 0.00045 2.67845 R10 2.67800 0.00013 0.00049 -0.00004 0.00045 2.67845 R11 2.67800 0.00013 0.00049 -0.00004 0.00045 2.67845 R12 2.04935 0.00005 0.00014 0.00003 0.00017 2.04952 R13 2.59186 -0.00007 -0.00039 0.00004 -0.00036 2.59151 R14 2.04935 0.00005 0.00014 0.00003 0.00017 2.04952 R15 2.66901 0.00027 0.00088 0.00005 0.00093 2.66995 R16 2.04761 0.00003 0.00006 0.00000 0.00007 2.04768 R17 2.59186 -0.00007 -0.00039 0.00004 -0.00036 2.59151 R18 2.04761 0.00003 0.00006 0.00000 0.00007 2.04768 R19 2.04935 0.00005 0.00014 0.00003 0.00017 2.04952 A1 2.09962 -0.00002 -0.00003 -0.00006 -0.00008 2.09954 A2 2.08826 -0.00006 -0.00025 -0.00034 -0.00059 2.08767 A3 2.09530 0.00008 0.00028 0.00040 0.00068 2.09598 A4 2.09962 -0.00002 -0.00003 -0.00006 -0.00008 2.09954 A5 2.08826 -0.00006 -0.00025 -0.00034 -0.00059 2.08767 A6 2.09530 0.00008 0.00028 0.00040 0.00068 2.09598 A7 2.10946 -0.00001 0.00004 -0.00008 -0.00004 2.10942 A8 2.09980 0.00007 0.00027 0.00030 0.00057 2.10037 A9 2.07392 -0.00006 -0.00031 -0.00022 -0.00053 2.07339 A10 2.07410 0.00003 -0.00002 0.00014 0.00012 2.07423 A11 2.13498 -0.00007 0.00003 -0.00028 -0.00024 2.13473 A12 2.07410 0.00003 -0.00002 0.00014 0.00012 2.07423 A13 2.07410 0.00003 -0.00002 0.00014 0.00012 2.07423 A14 2.07410 0.00003 -0.00002 0.00014 0.00012 2.07423 A15 2.13498 -0.00007 0.00003 -0.00028 -0.00024 2.13473 A16 2.10946 -0.00001 0.00004 -0.00008 -0.00004 2.10942 A17 2.09980 0.00007 0.00027 0.00030 0.00057 2.10037 A18 2.07392 -0.00006 -0.00031 -0.00022 -0.00053 2.07339 A19 2.10946 -0.00001 0.00004 -0.00008 -0.00004 2.10942 A20 2.07392 -0.00006 -0.00031 -0.00022 -0.00053 2.07339 A21 2.09980 0.00007 0.00027 0.00030 0.00057 2.10037 A22 2.09962 -0.00002 -0.00003 -0.00006 -0.00008 2.09954 A23 2.09530 0.00008 0.00028 0.00040 0.00068 2.09598 A24 2.08826 -0.00006 -0.00025 -0.00034 -0.00059 2.08767 A25 2.09962 -0.00002 -0.00003 -0.00006 -0.00008 2.09954 A26 2.08826 -0.00006 -0.00025 -0.00034 -0.00059 2.08767 A27 2.09530 0.00008 0.00028 0.00040 0.00068 2.09598 A28 2.10946 -0.00001 0.00004 -0.00008 -0.00004 2.10942 A29 2.07392 -0.00006 -0.00031 -0.00022 -0.00053 2.07339 A30 2.09980 0.00007 0.00027 0.00030 0.00057 2.10037 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-8.587289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.3716 -DE/DX = -0.0001 ! ! R3 R(1,18) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3716 -DE/DX = -0.0001 ! ! R5 R(2,17) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4171 -DE/DX = 0.0001 ! ! R7 R(3,16) 1.0845 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4293 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.4171 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4171 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.4171 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0001 ! ! R13 R(8,9) 1.3716 -DE/DX = -0.0001 ! ! R14 R(8,15) 1.0845 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.4124 -DE/DX = 0.0003 ! ! R16 R(9,14) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3716 -DE/DX = -0.0001 ! ! R18 R(10,13) 1.0836 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0845 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.2994 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.6486 -DE/DX = -0.0001 ! ! A3 A(6,1,18) 120.052 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.2994 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.6486 -DE/DX = -0.0001 ! ! A6 A(3,2,17) 120.052 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.8632 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.3097 -DE/DX = 0.0001 ! ! A9 A(4,3,16) 118.8271 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.8374 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.3253 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 118.8374 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8374 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.8374 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.3253 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.8632 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3097 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 118.8271 -DE/DX = -0.0001 ! ! A19 A(5,8,9) 120.8632 -DE/DX = 0.0 ! ! A20 A(5,8,15) 118.8271 -DE/DX = -0.0001 ! ! A21 A(9,8,15) 120.3097 -DE/DX = 0.0001 ! ! A22 A(8,9,10) 120.2994 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.052 -DE/DX = 0.0001 ! ! A24 A(10,9,14) 119.6486 -DE/DX = -0.0001 ! ! A25 A(9,10,11) 120.2994 -DE/DX = 0.0 ! ! A26 A(9,10,13) 119.6486 -DE/DX = -0.0001 ! ! A27 A(11,10,13) 120.052 -DE/DX = 0.0001 ! ! A28 A(4,11,10) 120.8632 -DE/DX = 0.0 ! ! A29 A(4,11,12) 118.8271 -DE/DX = -0.0001 ! ! A30 A(10,11,12) 120.3097 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(16,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,15) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,15) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,8,9,14) 180.0 -DE/DX = 0.0 ! ! D35 D(15,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(15,8,9,14) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D43 D(13,10,11,4) 180.0 -DE/DX = 0.0 ! ! D44 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004833 0.000000 0.000677 2 6 0 0.004833 0.000000 1.413057 3 6 0 1.189035 0.000000 2.105033 4 6 0 2.430435 0.000000 1.421513 5 6 0 2.430435 0.000000 -0.007779 6 6 0 1.189035 0.000000 -0.691299 7 1 0 1.189230 0.000000 -1.775768 8 6 0 3.671835 0.000000 -0.691299 9 6 0 4.856037 0.000000 0.000677 10 6 0 4.856037 0.000000 1.413057 11 6 0 3.671835 0.000000 2.105033 12 1 0 3.671640 0.000000 3.189502 13 1 0 5.797724 0.000000 1.949067 14 1 0 5.797724 0.000000 -0.535333 15 1 0 3.671640 0.000000 -1.775768 16 1 0 1.189230 0.000000 3.189502 17 1 0 -0.936854 0.000000 1.949067 18 1 0 -0.936854 0.000000 -0.535333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412380 0.000000 3 C 2.414673 1.371556 0.000000 4 C 2.811106 2.425616 1.417135 0.000000 5 C 2.425616 2.811106 2.450520 1.429292 0.000000 6 C 1.371556 2.414673 2.796332 2.450520 1.417135 7 H 2.135077 3.401676 3.880801 3.429751 2.160179 8 C 3.731719 4.227909 3.739487 2.450520 1.417135 9 C 4.851203 5.052622 4.227909 2.811106 2.425616 10 C 5.052622 4.851203 3.731719 2.425616 2.811106 11 C 4.227909 3.731719 2.482799 1.417135 2.450520 12 H 4.859431 4.074460 2.709132 2.160179 3.429751 13 H 6.111776 5.817636 4.611327 3.408365 3.894596 14 H 5.817636 6.111776 5.311454 3.894596 3.408365 15 H 4.074460 4.859431 4.606945 3.429751 2.160179 16 H 3.401676 2.135077 1.084469 2.160179 3.429751 17 H 2.164023 1.083551 2.131603 3.408365 3.894596 18 H 1.083551 2.164023 3.389828 3.894596 3.408365 6 7 8 9 10 6 C 0.000000 7 H 1.084469 0.000000 8 C 2.482799 2.709132 0.000000 9 C 3.731719 4.074460 1.371556 0.000000 10 C 4.227909 4.859431 2.414673 1.412380 0.000000 11 C 3.739487 4.606945 2.796332 2.414673 1.371556 12 H 4.606945 5.551240 3.880801 3.401676 2.135077 13 H 5.311454 5.925589 3.389828 2.164023 1.083551 14 H 4.611327 4.772515 2.131603 1.083551 2.164023 15 H 2.709132 2.482409 1.084469 2.135077 3.401676 16 H 3.880801 4.965270 4.606945 4.859431 4.074460 17 H 3.389828 4.288896 5.311454 6.111776 5.817636 18 H 2.131603 2.461486 4.611327 5.817636 6.111776 11 12 13 14 15 11 C 0.000000 12 H 1.084469 0.000000 13 H 2.131603 2.461486 0.000000 14 H 3.389828 4.288896 2.484399 0.000000 15 H 3.880801 4.965270 4.288896 2.461486 0.000000 16 H 2.709132 2.482409 4.772515 5.925589 5.551240 17 H 4.611327 4.772515 6.734579 7.178216 5.925589 18 H 5.311454 5.925589 7.178216 6.734579 4.772515 16 17 18 16 H 0.000000 17 H 2.461486 0.000000 18 H 4.288896 2.484399 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.425602 0.706190 2 6 0 0.000000 2.425602 -0.706190 3 6 0 0.000000 1.241400 -1.398166 4 6 0 0.000000 0.000000 -0.714646 5 6 0 0.000000 0.000000 0.714646 6 6 0 0.000000 1.241400 1.398166 7 1 0 0.000000 1.241205 2.482635 8 6 0 0.000000 -1.241400 1.398166 9 6 0 0.000000 -2.425602 0.706190 10 6 0 0.000000 -2.425602 -0.706190 11 6 0 0.000000 -1.241400 -1.398166 12 1 0 0.000000 -1.241205 -2.482635 13 1 0 0.000000 -3.367289 -1.242200 14 1 0 0.000000 -3.367289 1.242200 15 1 0 0.000000 -1.241205 2.482635 16 1 0 0.000000 1.241205 -2.482635 17 1 0 0.000000 3.367289 -1.242200 18 1 0 0.000000 3.367289 1.242200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1371284 1.2377590 0.8875678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (AG) (B3U) (B2U) (B1U) (AG) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B3U) (B1U) (B2G) (B3U) (B2U) (AG) (B1G) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (AU) (B2G) (B3G) (B1U) (B2U) (B2G) (AG) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B1U) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B1G) (B3U) (B3G) (B1U) (AG) (B3G) (B2U) (B1G) (B2G) (B1U) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (B3G) (AG) (B2U) (AU) (B1U) (B3U) (B2U) (AG) (B1U) (B3G) (B2G) (B1G) (AU) (B3G) (B2G) (B2U) (AG) (AG) (B1U) (B1U) (B3G) (B1G) (B2U) (B1U) (AG) (B2U) (B1U) (B3G) (AU) (B3U) (B3G) (AG) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (AU) (B2G) (B2U) (B1G) (B1U) (AG) (B3U) (B1U) (B3G) (B2G) (B3G) (AG) (B3G) (B2U) (B1U) (B2U) (AU) (B1U) (AG) (B1U) (B3G) (B3G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2U) (B2G) (B2U) (B1G) (B1U) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B2U) (B3U) (B3G) (B1U) (B1G) (AG) (B3G) (B1U) (AG) (B1U) (B3G) (B1U) (B2U) (B2G) (B3G) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B3U) (B3U) (B2U) (AG) (B1G) (B2G) (AU) (AG) (B1U) (B2U) (B1U) (B1G) (B3G) (AG) (B3U) (B2G) (B3G) (AU) (AG) (B1G) (B2U) (AU) (B3U) (B2U) (B3G) (AG) (B1U) (B2G) (B3U) (AG) (B1U) (B3G) (B2U) (AU) (B3U) (B2U) (B1G) (B2G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (B3G) (AU) (B2G) (B2U) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18682 -10.18638 -10.17834 -10.17832 -10.17825 Alpha occ. eigenvalues -- -10.17822 -10.17767 -10.17766 -10.17731 -10.17730 Alpha occ. eigenvalues -- -0.88172 -0.82887 -0.78035 -0.74771 -0.72611 Alpha occ. eigenvalues -- -0.63235 -0.61850 -0.60269 -0.52233 -0.51618 Alpha occ. eigenvalues -- -0.50185 -0.45396 -0.44886 -0.42478 -0.42452 Alpha occ. eigenvalues -- -0.40737 -0.39864 -0.37641 -0.34666 -0.33806 Alpha occ. eigenvalues -- -0.33618 -0.29393 -0.25280 -0.22539 Alpha virt. eigenvalues -- -0.05071 -0.02311 0.00283 0.00574 0.01293 Alpha virt. eigenvalues -- 0.01404 0.03572 0.03584 0.05366 0.05619 Alpha virt. eigenvalues -- 0.05884 0.05996 0.06820 0.07689 0.07887 Alpha virt. eigenvalues -- 0.09431 0.10040 0.10232 0.11423 0.11962 Alpha virt. eigenvalues -- 0.12260 0.13904 0.14051 0.14667 0.15069 Alpha virt. eigenvalues -- 0.15269 0.16253 0.16555 0.16778 0.17311 Alpha virt. eigenvalues -- 0.17528 0.19085 0.19934 0.20345 0.20831 Alpha virt. eigenvalues -- 0.20869 0.21067 0.21380 0.21689 0.22002 Alpha virt. eigenvalues -- 0.22852 0.23552 0.24210 0.25092 0.26123 Alpha virt. eigenvalues -- 0.27138 0.27343 0.27738 0.28048 0.28163 Alpha virt. eigenvalues -- 0.29637 0.30142 0.32236 0.32526 0.32808 Alpha virt. eigenvalues -- 0.34044 0.34180 0.37348 0.43919 0.44283 Alpha virt. eigenvalues -- 0.46025 0.46178 0.48626 0.49199 0.50337 Alpha virt. eigenvalues -- 0.51150 0.52230 0.52931 0.53334 0.53575 Alpha virt. eigenvalues -- 0.53856 0.53972 0.55412 0.55966 0.56163 Alpha virt. eigenvalues -- 0.56207 0.56278 0.58120 0.61723 0.61970 Alpha virt. eigenvalues -- 0.62516 0.63597 0.64024 0.64692 0.65907 Alpha virt. eigenvalues -- 0.66674 0.66954 0.68486 0.69588 0.70724 Alpha virt. eigenvalues -- 0.71599 0.71950 0.72594 0.72680 0.75702 Alpha virt. eigenvalues -- 0.76507 0.77369 0.78638 0.78743 0.79900 Alpha virt. eigenvalues -- 0.80003 0.80300 0.81652 0.81779 0.81809 Alpha virt. eigenvalues -- 0.83169 0.83384 0.86941 0.87439 0.87849 Alpha virt. eigenvalues -- 0.87878 0.88075 0.90807 0.96691 0.97229 Alpha virt. eigenvalues -- 1.03456 1.05361 1.05698 1.07155 1.08833 Alpha virt. eigenvalues -- 1.13520 1.14376 1.19466 1.19478 1.19628 Alpha virt. eigenvalues -- 1.21709 1.21800 1.22964 1.24229 1.27155 Alpha virt. eigenvalues -- 1.27685 1.27800 1.29014 1.30041 1.31651 Alpha virt. eigenvalues -- 1.32957 1.34079 1.35155 1.36730 1.38482 Alpha virt. eigenvalues -- 1.40816 1.41986 1.45431 1.48606 1.51471 Alpha virt. eigenvalues -- 1.52181 1.52978 1.53224 1.53705 1.59278 Alpha virt. eigenvalues -- 1.62657 1.63580 1.66942 1.67675 1.67901 Alpha virt. eigenvalues -- 1.68829 1.69595 1.76528 1.82552 1.84550 Alpha virt. eigenvalues -- 1.88439 1.89313 1.91394 1.98347 2.01017 Alpha virt. eigenvalues -- 2.05557 2.11381 2.11416 2.17206 2.19826 Alpha virt. eigenvalues -- 2.24142 2.26822 2.33994 2.37675 2.47376 Alpha virt. eigenvalues -- 2.58530 2.61409 2.63159 2.63459 2.65341 Alpha virt. eigenvalues -- 2.65668 2.67886 2.68022 2.70338 2.73519 Alpha virt. eigenvalues -- 2.74664 2.76522 2.77308 2.77560 2.80826 Alpha virt. eigenvalues -- 2.81220 2.81340 2.83422 2.85464 2.87668 Alpha virt. eigenvalues -- 2.89720 2.89803 2.91942 3.03511 3.05517 Alpha virt. eigenvalues -- 3.06002 3.09296 3.10556 3.13034 3.14579 Alpha virt. eigenvalues -- 3.17699 3.18241 3.19959 3.20447 3.21789 Alpha virt. eigenvalues -- 3.23604 3.23882 3.25896 3.28370 3.28426 Alpha virt. eigenvalues -- 3.28876 3.32981 3.34697 3.36671 3.39325 Alpha virt. eigenvalues -- 3.40349 3.41311 3.44824 3.49840 3.50420 Alpha virt. eigenvalues -- 3.54016 3.54824 3.55835 3.55904 3.56682 Alpha virt. eigenvalues -- 3.58304 3.59438 3.60738 3.61189 3.61272 Alpha virt. eigenvalues -- 3.63888 3.65663 3.65760 3.67906 3.69096 Alpha virt. eigenvalues -- 3.70855 3.75854 3.76039 3.77179 3.78711 Alpha virt. eigenvalues -- 3.78965 3.80715 3.83484 3.83920 3.86696 Alpha virt. eigenvalues -- 3.87808 3.92235 3.94215 3.95243 3.96867 Alpha virt. eigenvalues -- 3.98884 3.99499 4.03988 4.09265 4.13561 Alpha virt. eigenvalues -- 4.25557 4.29083 4.29190 4.57055 4.59725 Alpha virt. eigenvalues -- 4.59985 4.72186 4.74034 4.83292 5.09631 Alpha virt. eigenvalues -- 5.27216 5.33223 23.62187 23.87880 23.93144 Alpha virt. eigenvalues -- 23.99334 24.04641 24.09174 24.09527 24.21735 Alpha virt. eigenvalues -- 24.24773 24.27766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187451 0.432530 -0.121697 0.046126 -0.115238 0.575935 2 C 0.432530 5.187451 0.575935 -0.115238 0.046126 -0.121697 3 C -0.121697 0.575935 5.298459 0.012191 -0.014858 0.072494 4 C 0.046126 -0.115238 0.012191 6.298524 -0.347284 -0.014858 5 C -0.115238 0.046126 -0.014858 -0.347284 6.298524 0.012191 6 C 0.575935 -0.121697 0.072494 -0.014858 0.012191 5.298459 7 H -0.033264 0.018957 0.004070 0.007553 -0.072452 0.403594 8 C -0.172941 0.047251 0.130919 -0.014858 0.012191 -0.064257 9 C -0.085724 0.042872 0.047251 0.046126 -0.115238 -0.172941 10 C 0.042872 -0.085724 -0.172941 -0.115238 0.046126 0.047251 11 C 0.047251 -0.172941 -0.064257 0.012191 -0.014858 0.130919 12 H -0.000583 0.004507 -0.001706 -0.072452 0.007553 -0.002115 13 H -0.000462 0.001051 0.006137 0.023150 -0.011104 -0.001801 14 H 0.001051 -0.000462 -0.001801 -0.011104 0.023150 0.006137 15 H 0.004507 -0.000583 -0.002115 0.007553 -0.072452 -0.001706 16 H 0.018957 -0.033264 0.403594 -0.072452 0.007553 0.004070 17 H -0.056082 0.395984 -0.029073 0.023150 -0.011104 0.008947 18 H 0.395984 -0.056082 0.008947 -0.011104 0.023150 -0.029073 7 8 9 10 11 12 1 C -0.033264 -0.172941 -0.085724 0.042872 0.047251 -0.000583 2 C 0.018957 0.047251 0.042872 -0.085724 -0.172941 0.004507 3 C 0.004070 0.130919 0.047251 -0.172941 -0.064257 -0.001706 4 C 0.007553 -0.014858 0.046126 -0.115238 0.012191 -0.072452 5 C -0.072452 0.012191 -0.115238 0.046126 -0.014858 0.007553 6 C 0.403594 -0.064257 -0.172941 0.047251 0.130919 -0.002115 7 H 0.587329 -0.001706 0.004507 -0.000583 -0.002115 0.000031 8 C -0.001706 5.298459 0.575935 -0.121697 0.072494 0.004070 9 C 0.004507 0.575935 5.187451 0.432530 -0.121697 0.018957 10 C -0.000583 -0.121697 0.432530 5.187451 0.575935 -0.033264 11 C -0.002115 0.072494 -0.121697 0.575935 5.298459 0.403594 12 H 0.000031 0.004070 0.018957 -0.033264 0.403594 0.587329 13 H -0.000002 0.008947 -0.056082 0.395984 -0.029073 -0.007038 14 H -0.000044 -0.029073 0.395984 -0.056082 0.008947 -0.000435 15 H 0.005957 0.403594 -0.033264 0.018957 0.004070 0.000095 16 H 0.000095 -0.002115 -0.000583 0.004507 -0.001706 0.005957 17 H -0.000435 -0.001801 -0.000462 0.001051 0.006137 -0.000044 18 H -0.007038 0.006137 0.001051 -0.000462 -0.001801 -0.000002 13 14 15 16 17 18 1 C -0.000462 0.001051 0.004507 0.018957 -0.056082 0.395984 2 C 0.001051 -0.000462 -0.000583 -0.033264 0.395984 -0.056082 3 C 0.006137 -0.001801 -0.002115 0.403594 -0.029073 0.008947 4 C 0.023150 -0.011104 0.007553 -0.072452 0.023150 -0.011104 5 C -0.011104 0.023150 -0.072452 0.007553 -0.011104 0.023150 6 C -0.001801 0.006137 -0.001706 0.004070 0.008947 -0.029073 7 H -0.000002 -0.000044 0.005957 0.000095 -0.000435 -0.007038 8 C 0.008947 -0.029073 0.403594 -0.002115 -0.001801 0.006137 9 C -0.056082 0.395984 -0.033264 -0.000583 -0.000462 0.001051 10 C 0.395984 -0.056082 0.018957 0.004507 0.001051 -0.000462 11 C -0.029073 0.008947 0.004070 -0.001706 0.006137 -0.001801 12 H -0.007038 -0.000435 0.000095 0.005957 -0.000044 -0.000002 13 H 0.592040 -0.004942 -0.000435 -0.000044 -0.000001 0.000000 14 H -0.004942 0.592040 -0.007038 -0.000002 0.000000 -0.000001 15 H -0.000435 -0.007038 0.587329 0.000031 -0.000002 -0.000044 16 H -0.000044 -0.000002 0.000031 0.587329 -0.007038 -0.000435 17 H -0.000001 0.000000 -0.000002 -0.007038 0.592040 -0.004942 18 H 0.000000 -0.000001 -0.000044 -0.000435 -0.004942 0.592040 Mulliken charges: 1 1 C -0.166675 2 C -0.166675 3 C -0.151551 4 C 0.298020 5 C 0.298020 6 C -0.151551 7 H 0.085543 8 C -0.151551 9 C -0.166675 10 C -0.166675 11 C -0.151551 12 H 0.085543 13 H 0.083673 14 H 0.083673 15 H 0.085543 16 H 0.085543 17 H 0.083673 18 H 0.083673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083003 2 C -0.083003 3 C -0.066007 4 C 0.298020 5 C 0.298020 6 C -0.066007 8 C -0.066007 9 C -0.083003 10 C -0.083003 11 C -0.066007 Electronic spatial extent (au): = 1287.8926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3622 YY= -52.0182 ZZ= -52.2046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1672 YY= 4.1768 ZZ= 3.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.3734 YYYY= -1099.8962 ZZZZ= -490.1262 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -242.4092 XXZZ= -114.1562 YYZZ= -270.4181 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.586350701137D+02 E-N=-1.812436718574D+03 KE= 3.843083322820D+02 Symmetry AG KE= 1.128088721452D+02 Symmetry B1G KE= 1.993960822333D+00 Symmetry B2G KE= 2.161606009545D+00 Symmetry B3G KE= 7.577346242109D+01 Symmetry AU KE= 2.366406703690D+00 Symmetry B1U KE= 1.072358043669D+02 Symmetry B2U KE= 7.783829233283D+01 Symmetry B3U KE= 4.129927480435D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 H,10,B12,9,A11,8,D10,0 H,9,B13,8,A12,5,D11,0 H,8,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.41237953 B2=1.37155579 B3=1.41713527 B4=1.42929201 B5=1.37155579 B6=1.08446911 B7=1.41713527 B8=1.37155579 B9=1.41237953 B10=1.37155579 B11=1.08446911 B12=1.08355071 B13=1.08355071 B14=1.08446911 B15=1.08446911 B16=1.08355071 B17=1.08355071 A1=120.29943245 A2=120.86320363 A3=118.83736393 A4=120.29943245 A5=120.30973204 A6=122.32527215 A7=120.86320363 A8=120.29943245 A9=120.29943245 A10=120.30973204 A11=119.64858798 A12=120.05197958 A13=118.82706433 A14=118.82706433 A15=119.64858798 A16=119.64858798 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=0. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. D15=180. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-311+G(2d,p)\C10H8\ZDANOVSKAIA\19-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1.Naphth alene\\0,1\C,0.0048333527,0.,0.0006772342\C,0.0048333524,0.,1.41305676 51\C,1.1890353738,0.,2.105032819\C,2.4304350001,0.,1.4215130061\C,2.43 04350004,0.,-0.0077790059\C,1.1890353744,0.,-0.6912988192\H,1.18923032 07,0.,-1.7757679161\C,3.6718346268,0.,-0.6912988188\C,4.8560366481,0., 0.0006772351\C,4.8560366478,0.,1.413056766\C,3.6718346262,0.,2.1050328 195\H,3.6716396799,0.,3.1895019163\H,5.7977242896,0.,1.9490665905\H,5. 7977242901,0.,-0.5353325889\H,3.6716396808,0.,-1.7757679156\H,1.189230 3197,0.,3.1895019158\H,-0.9368542896,0.,1.9490665891\H,-0.9368542891,0 .,-0.5353325903\\Version=EM64L-G09RevD.01\State=1-AG\HF=-385.9996797\R MSD=8.170e-09\RMSF=1.404e-04\Dipole=0.,0.,0.\Quadrupole=3.105342,-6.07 21148,2.9667728,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(C8H8)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 9 minutes 15.5 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:15:38 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124477/Gau-1822.chk" ------------- 1.Naphthalene ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0048333527,0.,0.0006772343 C,0,0.0048333524,0.,1.4130567652 C,0,1.1890353737,0.,2.1050328191 C,0,2.4304350001,0.,1.4215130063 C,0,2.4304350004,0.,-0.0077790058 C,0,1.1890353743,0.,-0.6912988191 H,0,1.1892303206,0.,-1.7757679159 C,0,3.6718346267,0.,-0.6912988186 C,0,4.8560366481,0.,0.0006772353 C,0,4.8560366478,0.,1.4130567662 C,0,3.6718346261,0.,2.1050328196 H,0,3.6716396798,0.,3.1895019165 H,0,5.7977242896,0.,1.9490665906 H,0,5.7977242901,0.,-0.5353325888 H,0,3.6716396808,0.,-1.7757679154 H,0,1.1892303196,0.,3.189501916 H,0,-0.9368542896,0.,1.9490665893 H,0,-0.9368542891,0.,-0.5353325901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3716 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0836 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3716 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0836 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4171 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4293 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4171 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4171 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4171 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3716 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4124 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3716 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0836 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2994 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 119.6486 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 120.052 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2994 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.6486 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 120.052 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8632 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.3097 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 118.8271 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8374 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.3253 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.8374 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.8374 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.8374 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.3253 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8632 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.3097 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.8271 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.8632 calculate D2E/DX2 analytically ! ! A20 A(5,8,15) 118.8271 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.3097 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.2994 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.052 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 119.6486 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.2994 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 119.6486 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.052 calculate D2E/DX2 analytically ! ! A28 A(4,11,10) 120.8632 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 118.8271 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.3097 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 180.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,15) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(5,8,9,14) 180.0 calculate D2E/DX2 analytically ! ! D35 D(15,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(15,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D39 D(14,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,4) 180.0 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.004833 0.000000 0.000677 2 6 0 0.004833 0.000000 1.413057 3 6 0 1.189035 0.000000 2.105033 4 6 0 2.430435 0.000000 1.421513 5 6 0 2.430435 0.000000 -0.007779 6 6 0 1.189035 0.000000 -0.691299 7 1 0 1.189230 0.000000 -1.775768 8 6 0 3.671835 0.000000 -0.691299 9 6 0 4.856037 0.000000 0.000677 10 6 0 4.856037 0.000000 1.413057 11 6 0 3.671835 0.000000 2.105033 12 1 0 3.671640 0.000000 3.189502 13 1 0 5.797724 0.000000 1.949067 14 1 0 5.797724 0.000000 -0.535333 15 1 0 3.671640 0.000000 -1.775768 16 1 0 1.189230 0.000000 3.189502 17 1 0 -0.936854 0.000000 1.949067 18 1 0 -0.936854 0.000000 -0.535333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412380 0.000000 3 C 2.414673 1.371556 0.000000 4 C 2.811106 2.425616 1.417135 0.000000 5 C 2.425616 2.811106 2.450520 1.429292 0.000000 6 C 1.371556 2.414673 2.796332 2.450520 1.417135 7 H 2.135077 3.401676 3.880801 3.429751 2.160179 8 C 3.731719 4.227909 3.739487 2.450520 1.417135 9 C 4.851203 5.052622 4.227909 2.811106 2.425616 10 C 5.052622 4.851203 3.731719 2.425616 2.811106 11 C 4.227909 3.731719 2.482799 1.417135 2.450520 12 H 4.859431 4.074460 2.709132 2.160179 3.429751 13 H 6.111776 5.817636 4.611327 3.408365 3.894596 14 H 5.817636 6.111776 5.311454 3.894596 3.408365 15 H 4.074460 4.859431 4.606945 3.429751 2.160179 16 H 3.401676 2.135077 1.084469 2.160179 3.429751 17 H 2.164023 1.083551 2.131603 3.408365 3.894596 18 H 1.083551 2.164023 3.389828 3.894596 3.408365 6 7 8 9 10 6 C 0.000000 7 H 1.084469 0.000000 8 C 2.482799 2.709132 0.000000 9 C 3.731719 4.074460 1.371556 0.000000 10 C 4.227909 4.859431 2.414673 1.412380 0.000000 11 C 3.739487 4.606945 2.796332 2.414673 1.371556 12 H 4.606945 5.551240 3.880801 3.401676 2.135077 13 H 5.311454 5.925589 3.389828 2.164023 1.083551 14 H 4.611327 4.772515 2.131603 1.083551 2.164023 15 H 2.709132 2.482409 1.084469 2.135077 3.401676 16 H 3.880801 4.965270 4.606945 4.859431 4.074460 17 H 3.389828 4.288896 5.311454 6.111776 5.817636 18 H 2.131603 2.461486 4.611327 5.817636 6.111776 11 12 13 14 15 11 C 0.000000 12 H 1.084469 0.000000 13 H 2.131603 2.461486 0.000000 14 H 3.389828 4.288896 2.484399 0.000000 15 H 3.880801 4.965270 4.288896 2.461486 0.000000 16 H 2.709132 2.482409 4.772515 5.925589 5.551240 17 H 4.611327 4.772515 6.734579 7.178216 5.925589 18 H 5.311454 5.925589 7.178216 6.734579 4.772515 16 17 18 16 H 0.000000 17 H 2.461486 0.000000 18 H 4.288896 2.484399 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.425602 0.706190 2 6 0 0.000000 2.425602 -0.706190 3 6 0 0.000000 1.241400 -1.398166 4 6 0 0.000000 0.000000 -0.714646 5 6 0 0.000000 0.000000 0.714646 6 6 0 0.000000 1.241400 1.398166 7 1 0 0.000000 1.241205 2.482635 8 6 0 0.000000 -1.241400 1.398166 9 6 0 0.000000 -2.425602 0.706190 10 6 0 0.000000 -2.425602 -0.706190 11 6 0 0.000000 -1.241400 -1.398166 12 1 0 0.000000 -1.241205 -2.482635 13 1 0 0.000000 -3.367289 -1.242200 14 1 0 0.000000 -3.367289 1.242200 15 1 0 0.000000 -1.241205 2.482635 16 1 0 0.000000 1.241205 -2.482635 17 1 0 0.000000 3.367289 -1.242200 18 1 0 0.000000 3.367289 1.242200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1371284 1.2377590 0.8875678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 24 symmetry adapted cartesian basis functions of B2G symmetry. There are 58 symmetry adapted cartesian basis functions of B3G symmetry. There are 20 symmetry adapted cartesian basis functions of AU symmetry. There are 67 symmetry adapted cartesian basis functions of B1U symmetry. There are 58 symmetry adapted cartesian basis functions of B2U symmetry. There are 24 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 24 symmetry adapted basis functions of B2G symmetry. There are 54 symmetry adapted basis functions of B3G symmetry. There are 20 symmetry adapted basis functions of AU symmetry. There are 61 symmetry adapted basis functions of B1U symmetry. There are 54 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.6350701137 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+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= 318 RedAO= T EigKep= 2.15D-06 NBF= 61 20 24 54 20 61 54 24 NBsUse= 316 1.00D-06 EigRej= 7.45D-07 NBFU= 61 20 24 53 20 60 54 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124477/Gau-1822.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 orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (AG) (B3U) (B2U) (B1U) (AG) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B3U) (B1U) (B2G) (B3U) (B2U) (AG) (B1G) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (AU) (B2G) (B3G) (B1U) (B2U) (B2G) (AG) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B1U) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B1G) (B3U) (B3G) (B1U) (AG) (B3G) (B2U) (B1G) (B2G) (B1U) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (B3G) (AG) (B2U) (AU) (B1U) (B3U) (B2U) (AG) (B1U) (B3G) (B2G) (B1G) (AU) (B3G) (B2G) (B2U) (AG) (AG) (B1U) (B1U) (B3G) (B1G) (B2U) (B1U) (AG) (B2U) (B1U) (B3G) (AU) (B3U) (B3G) (AG) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (AU) (B2G) (B2U) (B1G) (B1U) (AG) (B3U) (B1U) (B3G) (B2G) (B3G) (AG) (B3G) (B2U) (B1U) (B2U) (AU) (B1U) (AG) (B1U) (B3G) (B3G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2U) (B2G) (B2U) (B1G) (B1U) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B2U) (B3U) (B3G) (B1U) (B1G) (AG) (B3G) (B1U) (AG) (B1U) (B3G) (B1U) (B2U) (B2G) (B3G) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B3U) (B3U) (B2U) (AG) (B1G) (B2G) (AU) (AG) (B1U) (B2U) (B1U) (B1G) (B3G) (AG) (B3U) (B2G) (B3G) (AU) (AG) (B1G) (B2U) (AU) (B3U) (B2U) (B3G) (AG) (B1U) (B2G) (B3U) (AG) (B1U) (B3G) (B2U) (AU) (B3U) (B2U) (B1G) (B2G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (B3G) (AU) (B2G) (B2U) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.999679744 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 316 NBasis= 318 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 316 NOA= 34 NOB= 34 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.16439285D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.33D-14 5.56D-09 XBig12= 2.76D+02 1.10D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.33D-14 5.56D-09 XBig12= 8.39D+01 2.57D+00. 18 vectors produced by pass 2 Test12= 5.33D-14 5.56D-09 XBig12= 5.70D+00 3.73D-01. 18 vectors produced by pass 3 Test12= 5.33D-14 5.56D-09 XBig12= 1.70D-01 5.90D-02. 18 vectors produced by pass 4 Test12= 5.33D-14 5.56D-09 XBig12= 3.42D-03 9.94D-03. 18 vectors produced by pass 5 Test12= 5.33D-14 5.56D-09 XBig12= 3.76D-05 1.08D-03. 16 vectors produced by pass 6 Test12= 5.33D-14 5.56D-09 XBig12= 3.69D-07 9.02D-05. 12 vectors produced by pass 7 Test12= 5.33D-14 5.56D-09 XBig12= 2.20D-09 6.96D-06. 4 vectors produced by pass 8 Test12= 5.33D-14 5.56D-09 XBig12= 9.66D-12 3.93D-07. 2 vectors produced by pass 9 Test12= 5.33D-14 5.56D-09 XBig12= 7.89D-13 1.86D-07. 2 vectors produced by pass 10 Test12= 5.33D-14 5.56D-09 XBig12= 1.67D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 144 with 18 vectors. Isotropic polarizability for W= 0.000000 118.03 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: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (AG) (B3U) (B2U) (B1U) (AG) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B3U) (B1U) (B2G) (B3U) (B2U) (AG) (B1G) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (AU) (B2G) (B3G) (B1U) (B2U) (B2G) (AG) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B1U) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B1G) (B3U) (B3G) (B1U) (AG) (B3G) (B2U) (B1G) (B2G) (B1U) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (AG) (B2U) (B1G) (B2G) (B3U) (B3G) (AG) (B2U) (AU) (B1U) (B3U) (B2U) (AG) (B1U) (B3G) (B2G) (B1G) (AU) (B3G) (B2G) (B2U) (AG) (AG) (B1U) (B1U) (B3G) (B1G) (B2U) (B1U) (AG) (B2U) (B1U) (B3G) (AU) (B3U) (B3G) (AG) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (AU) (B2G) (B2U) (B1G) (B1U) (AG) (B3U) (B1U) (B3G) (B2G) (B3G) (AG) (B3G) (B2U) (B1U) (B2U) (AU) (B1U) (AG) (B1U) (B3G) (B3G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2U) (B2G) (B2U) (B1G) (B1U) (B3U) (AG) (B3G) (AU) (B1U) (B2G) (B3U) (B1U) (B1G) (B3G) (B2U) (B2G) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B2U) (B3U) (B3G) (B1U) (B1G) (AG) (B3G) (B1U) (AG) (B1U) (B3G) (B1U) (B2U) (B2G) (B3G) (B3U) (AU) (B2G) (B1G) (AG) (B2U) (B3U) (B3U) (B2U) (AG) (B1G) (B2G) (AU) (AG) (B1U) (B2U) (B1U) (B1G) (B3G) (AG) (B3U) (B2G) (B3G) (AU) (AG) (B1G) (B2U) (AU) (B3U) (B2U) (B3G) (AG) (B1U) (B2G) (B3U) (AG) (B1U) (B3G) (B2U) (AU) (B3U) (B2U) (B1G) (B2G) (AG) (B1G) (B2G) (AG) (B1U) (AU) (B1U) (B3G) (AG) (B3G) (AU) (B2G) (B2U) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B3G) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18682 -10.18638 -10.17834 -10.17832 -10.17825 Alpha occ. eigenvalues -- -10.17822 -10.17767 -10.17766 -10.17731 -10.17730 Alpha occ. eigenvalues -- -0.88172 -0.82887 -0.78035 -0.74771 -0.72611 Alpha occ. eigenvalues -- -0.63235 -0.61850 -0.60269 -0.52233 -0.51618 Alpha occ. eigenvalues -- -0.50185 -0.45396 -0.44886 -0.42478 -0.42452 Alpha occ. eigenvalues -- -0.40737 -0.39864 -0.37641 -0.34666 -0.33806 Alpha occ. eigenvalues -- -0.33618 -0.29393 -0.25280 -0.22539 Alpha virt. eigenvalues -- -0.05071 -0.02311 0.00283 0.00574 0.01293 Alpha virt. eigenvalues -- 0.01404 0.03572 0.03584 0.05366 0.05619 Alpha virt. eigenvalues -- 0.05884 0.05996 0.06820 0.07689 0.07887 Alpha virt. eigenvalues -- 0.09431 0.10040 0.10232 0.11423 0.11962 Alpha virt. eigenvalues -- 0.12260 0.13904 0.14051 0.14667 0.15069 Alpha virt. eigenvalues -- 0.15269 0.16253 0.16555 0.16778 0.17311 Alpha virt. eigenvalues -- 0.17528 0.19085 0.19934 0.20345 0.20831 Alpha virt. eigenvalues -- 0.20869 0.21067 0.21380 0.21689 0.22002 Alpha virt. eigenvalues -- 0.22852 0.23552 0.24210 0.25092 0.26123 Alpha virt. eigenvalues -- 0.27138 0.27343 0.27738 0.28048 0.28163 Alpha virt. eigenvalues -- 0.29637 0.30142 0.32236 0.32526 0.32808 Alpha virt. eigenvalues -- 0.34044 0.34180 0.37348 0.43919 0.44283 Alpha virt. eigenvalues -- 0.46025 0.46178 0.48626 0.49199 0.50337 Alpha virt. eigenvalues -- 0.51150 0.52230 0.52931 0.53334 0.53575 Alpha virt. eigenvalues -- 0.53856 0.53972 0.55412 0.55966 0.56163 Alpha virt. eigenvalues -- 0.56207 0.56278 0.58120 0.61723 0.61970 Alpha virt. eigenvalues -- 0.62516 0.63597 0.64024 0.64692 0.65907 Alpha virt. eigenvalues -- 0.66674 0.66954 0.68486 0.69588 0.70724 Alpha virt. eigenvalues -- 0.71599 0.71950 0.72594 0.72680 0.75703 Alpha virt. eigenvalues -- 0.76507 0.77369 0.78638 0.78743 0.79900 Alpha virt. eigenvalues -- 0.80003 0.80300 0.81652 0.81779 0.81809 Alpha virt. eigenvalues -- 0.83169 0.83384 0.86941 0.87440 0.87849 Alpha virt. eigenvalues -- 0.87878 0.88075 0.90807 0.96691 0.97229 Alpha virt. eigenvalues -- 1.03456 1.05361 1.05698 1.07155 1.08833 Alpha virt. eigenvalues -- 1.13520 1.14377 1.19466 1.19478 1.19628 Alpha virt. eigenvalues -- 1.21709 1.21800 1.22964 1.24229 1.27155 Alpha virt. eigenvalues -- 1.27685 1.27800 1.29014 1.30041 1.31651 Alpha virt. eigenvalues -- 1.32957 1.34079 1.35155 1.36730 1.38482 Alpha virt. eigenvalues -- 1.40816 1.41986 1.45431 1.48606 1.51471 Alpha virt. eigenvalues -- 1.52181 1.52978 1.53224 1.53705 1.59278 Alpha virt. eigenvalues -- 1.62657 1.63580 1.66942 1.67676 1.67901 Alpha virt. eigenvalues -- 1.68829 1.69595 1.76528 1.82552 1.84550 Alpha virt. eigenvalues -- 1.88439 1.89313 1.91394 1.98347 2.01017 Alpha virt. eigenvalues -- 2.05557 2.11381 2.11416 2.17206 2.19826 Alpha virt. eigenvalues -- 2.24142 2.26822 2.33994 2.37675 2.47376 Alpha virt. eigenvalues -- 2.58530 2.61409 2.63159 2.63459 2.65341 Alpha virt. eigenvalues -- 2.65668 2.67886 2.68022 2.70338 2.73519 Alpha virt. eigenvalues -- 2.74664 2.76522 2.77308 2.77560 2.80826 Alpha virt. eigenvalues -- 2.81220 2.81340 2.83422 2.85464 2.87668 Alpha virt. eigenvalues -- 2.89720 2.89803 2.91943 3.03511 3.05517 Alpha virt. eigenvalues -- 3.06002 3.09296 3.10556 3.13034 3.14579 Alpha virt. eigenvalues -- 3.17699 3.18241 3.19959 3.20447 3.21789 Alpha virt. eigenvalues -- 3.23604 3.23882 3.25896 3.28370 3.28426 Alpha virt. eigenvalues -- 3.28876 3.32981 3.34697 3.36671 3.39325 Alpha virt. eigenvalues -- 3.40349 3.41311 3.44824 3.49840 3.50420 Alpha virt. eigenvalues -- 3.54016 3.54824 3.55835 3.55904 3.56682 Alpha virt. eigenvalues -- 3.58304 3.59438 3.60738 3.61189 3.61272 Alpha virt. eigenvalues -- 3.63888 3.65663 3.65760 3.67906 3.69096 Alpha virt. eigenvalues -- 3.70855 3.75854 3.76039 3.77179 3.78711 Alpha virt. eigenvalues -- 3.78965 3.80715 3.83484 3.83920 3.86696 Alpha virt. eigenvalues -- 3.87809 3.92235 3.94215 3.95244 3.96867 Alpha virt. eigenvalues -- 3.98884 3.99499 4.03988 4.09265 4.13561 Alpha virt. eigenvalues -- 4.25557 4.29083 4.29190 4.57055 4.59725 Alpha virt. eigenvalues -- 4.59985 4.72186 4.74035 4.83293 5.09631 Alpha virt. eigenvalues -- 5.27216 5.33223 23.62187 23.87880 23.93144 Alpha virt. eigenvalues -- 23.99334 24.04641 24.09174 24.09527 24.21735 Alpha virt. eigenvalues -- 24.24773 24.27766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187451 0.432530 -0.121696 0.046126 -0.115238 0.575936 2 C 0.432530 5.187451 0.575936 -0.115238 0.046126 -0.121696 3 C -0.121696 0.575936 5.298458 0.012191 -0.014858 0.072494 4 C 0.046126 -0.115238 0.012191 6.298525 -0.347284 -0.014858 5 C -0.115238 0.046126 -0.014858 -0.347284 6.298525 0.012191 6 C 0.575936 -0.121696 0.072494 -0.014858 0.012191 5.298458 7 H -0.033264 0.018957 0.004070 0.007553 -0.072452 0.403594 8 C -0.172941 0.047251 0.130919 -0.014858 0.012191 -0.064257 9 C -0.085724 0.042872 0.047251 0.046126 -0.115238 -0.172941 10 C 0.042872 -0.085724 -0.172941 -0.115238 0.046126 0.047251 11 C 0.047251 -0.172941 -0.064257 0.012191 -0.014858 0.130919 12 H -0.000583 0.004507 -0.001706 -0.072452 0.007553 -0.002115 13 H -0.000462 0.001051 0.006137 0.023150 -0.011104 -0.001801 14 H 0.001051 -0.000462 -0.001801 -0.011104 0.023150 0.006137 15 H 0.004507 -0.000583 -0.002115 0.007553 -0.072452 -0.001706 16 H 0.018957 -0.033264 0.403594 -0.072452 0.007553 0.004070 17 H -0.056082 0.395984 -0.029073 0.023150 -0.011104 0.008947 18 H 0.395984 -0.056082 0.008947 -0.011104 0.023150 -0.029073 7 8 9 10 11 12 1 C -0.033264 -0.172941 -0.085724 0.042872 0.047251 -0.000583 2 C 0.018957 0.047251 0.042872 -0.085724 -0.172941 0.004507 3 C 0.004070 0.130919 0.047251 -0.172941 -0.064257 -0.001706 4 C 0.007553 -0.014858 0.046126 -0.115238 0.012191 -0.072452 5 C -0.072452 0.012191 -0.115238 0.046126 -0.014858 0.007553 6 C 0.403594 -0.064257 -0.172941 0.047251 0.130919 -0.002115 7 H 0.587330 -0.001706 0.004507 -0.000583 -0.002115 0.000031 8 C -0.001706 5.298458 0.575936 -0.121696 0.072494 0.004070 9 C 0.004507 0.575936 5.187451 0.432530 -0.121696 0.018957 10 C -0.000583 -0.121696 0.432530 5.187451 0.575936 -0.033264 11 C -0.002115 0.072494 -0.121696 0.575936 5.298458 0.403594 12 H 0.000031 0.004070 0.018957 -0.033264 0.403594 0.587330 13 H -0.000002 0.008947 -0.056082 0.395984 -0.029073 -0.007038 14 H -0.000044 -0.029073 0.395984 -0.056082 0.008947 -0.000435 15 H 0.005957 0.403594 -0.033264 0.018957 0.004070 0.000095 16 H 0.000095 -0.002115 -0.000583 0.004507 -0.001706 0.005957 17 H -0.000435 -0.001801 -0.000462 0.001051 0.006137 -0.000044 18 H -0.007038 0.006137 0.001051 -0.000462 -0.001801 -0.000002 13 14 15 16 17 18 1 C -0.000462 0.001051 0.004507 0.018957 -0.056082 0.395984 2 C 0.001051 -0.000462 -0.000583 -0.033264 0.395984 -0.056082 3 C 0.006137 -0.001801 -0.002115 0.403594 -0.029073 0.008947 4 C 0.023150 -0.011104 0.007553 -0.072452 0.023150 -0.011104 5 C -0.011104 0.023150 -0.072452 0.007553 -0.011104 0.023150 6 C -0.001801 0.006137 -0.001706 0.004070 0.008947 -0.029073 7 H -0.000002 -0.000044 0.005957 0.000095 -0.000435 -0.007038 8 C 0.008947 -0.029073 0.403594 -0.002115 -0.001801 0.006137 9 C -0.056082 0.395984 -0.033264 -0.000583 -0.000462 0.001051 10 C 0.395984 -0.056082 0.018957 0.004507 0.001051 -0.000462 11 C -0.029073 0.008947 0.004070 -0.001706 0.006137 -0.001801 12 H -0.007038 -0.000435 0.000095 0.005957 -0.000044 -0.000002 13 H 0.592041 -0.004942 -0.000435 -0.000044 -0.000001 0.000000 14 H -0.004942 0.592041 -0.007038 -0.000002 0.000000 -0.000001 15 H -0.000435 -0.007038 0.587330 0.000031 -0.000002 -0.000044 16 H -0.000044 -0.000002 0.000031 0.587330 -0.007038 -0.000435 17 H -0.000001 0.000000 -0.000002 -0.007038 0.592041 -0.004942 18 H 0.000000 -0.000001 -0.000044 -0.000435 -0.004942 0.592041 Mulliken charges: 1 1 C -0.166675 2 C -0.166675 3 C -0.151550 4 C 0.298020 5 C 0.298020 6 C -0.151550 7 H 0.085543 8 C -0.151550 9 C -0.166675 10 C -0.166675 11 C -0.151550 12 H 0.085543 13 H 0.083672 14 H 0.083672 15 H 0.085543 16 H 0.085543 17 H 0.083672 18 H 0.083672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083003 2 C -0.083003 3 C -0.066007 4 C 0.298020 5 C 0.298020 6 C -0.066007 8 C -0.066007 9 C -0.083003 10 C -0.083003 11 C -0.066007 APT charges: 1 1 C -0.041101 2 C -0.041101 3 C -0.013189 4 C -0.006558 5 C -0.006558 6 C -0.013189 7 H 0.027834 8 C -0.013189 9 C -0.041101 10 C -0.041101 11 C -0.013189 12 H 0.027834 13 H 0.029735 14 H 0.029735 15 H 0.027834 16 H 0.027834 17 H 0.029735 18 H 0.029735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011366 2 C -0.011366 3 C 0.014645 4 C -0.006558 5 C -0.006558 6 C 0.014645 8 C 0.014645 9 C -0.011366 10 C -0.011366 11 C 0.014645 Electronic spatial extent (au): = 1287.8927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3622 YY= -52.0183 ZZ= -52.2047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1672 YY= 4.1768 ZZ= 3.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.3735 YYYY= -1099.8971 ZZZZ= -490.1266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -242.4093 XXZZ= -114.1562 YYZZ= -270.4184 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.586350701137D+02 E-N=-1.812436689945D+03 KE= 3.843083245358D+02 Symmetry AG KE= 1.128088705445D+02 Symmetry B1G KE= 1.993960438697D+00 Symmetry B2G KE= 2.161605586613D+00 Symmetry B3G KE= 7.577346104046D+01 Symmetry AU KE= 2.366406175033D+00 Symmetry B1U KE= 1.072358029641D+02 Symmetry B2U KE= 7.783829087123D+01 Symmetry B3U KE= 4.129926915175D+00 Exact polarizability: 63.585 0.000 168.729 0.000 0.000 121.767 Approx polarizability: 101.580 0.000 284.100 0.000 0.000 214.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0006 0.0008 8.3696 9.7389 9.7592 Low frequencies --- 171.9907 184.9309 365.7348 Diagonal vibrational polarizability: 10.2287054 0.6669013 0.7576475 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 B3U AU B1U Frequencies -- 171.9907 184.9309 365.7348 Red. masses -- 4.1505 3.4265 3.8174 Frc consts -- 0.0723 0.0690 0.3009 IR Inten -- 2.7285 0.0000 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 0.14 2 6 0.19 0.00 0.00 0.15 0.00 0.00 0.00 0.05 0.14 3 6 -0.10 0.00 0.00 0.18 0.00 0.00 0.00 0.13 -0.05 4 6 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 5 6 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 6 6 -0.10 0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 -0.05 7 1 -0.10 0.00 0.00 -0.33 0.00 0.00 0.00 -0.34 -0.05 8 6 -0.10 0.00 0.00 0.18 0.00 0.00 0.00 0.13 -0.05 9 6 0.19 0.00 0.00 0.15 0.00 0.00 0.00 0.05 0.14 10 6 0.19 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 0.14 11 6 -0.10 0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 -0.05 12 1 -0.10 0.00 0.00 -0.33 0.00 0.00 0.00 -0.34 -0.05 13 1 0.41 0.00 0.00 -0.30 0.00 0.00 0.00 -0.10 0.24 14 1 0.41 0.00 0.00 0.30 0.00 0.00 0.00 0.10 0.24 15 1 -0.10 0.00 0.00 0.33 0.00 0.00 0.00 0.34 -0.05 16 1 -0.10 0.00 0.00 0.33 0.00 0.00 0.00 0.34 -0.05 17 1 0.41 0.00 0.00 0.30 0.00 0.00 0.00 0.10 0.24 18 1 0.41 0.00 0.00 -0.30 0.00 0.00 0.00 -0.10 0.24 4 5 6 B1G B2G B3U Frequencies -- 395.5428 476.2162 486.9915 Red. masses -- 3.1355 3.2436 2.4859 Frc consts -- 0.2890 0.4334 0.3474 IR Inten -- 0.0000 0.0000 22.5569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 2 6 -0.10 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 3 6 0.20 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 4 6 0.00 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 5 6 0.00 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 6 6 0.20 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 7 1 0.41 0.00 0.00 -0.01 0.00 0.00 -0.46 0.00 0.00 8 6 -0.20 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 9 6 0.10 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 10 6 0.10 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 11 6 -0.20 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 12 1 -0.41 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 13 1 0.19 0.00 0.00 -0.45 0.00 0.00 -0.07 0.00 0.00 14 1 0.19 0.00 0.00 0.45 0.00 0.00 -0.07 0.00 0.00 15 1 -0.41 0.00 0.00 -0.01 0.00 0.00 -0.46 0.00 0.00 16 1 0.41 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 17 1 -0.19 0.00 0.00 -0.45 0.00 0.00 -0.07 0.00 0.00 18 1 -0.19 0.00 0.00 0.45 0.00 0.00 -0.07 0.00 0.00 7 8 9 B3G AG AU Frequencies -- 519.9688 520.0220 635.3404 Red. masses -- 7.0776 6.6125 3.3298 Frc consts -- 1.1274 1.0536 0.7919 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.15 0.00 0.29 0.00 0.17 0.00 0.00 2 6 0.00 -0.19 0.15 0.00 0.29 0.00 -0.17 0.00 0.00 3 6 0.00 -0.20 0.14 0.00 0.17 0.12 0.16 0.00 0.00 4 6 0.00 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.20 0.14 0.00 0.17 -0.12 -0.16 0.00 0.00 7 1 0.00 0.07 0.14 0.00 0.21 -0.12 -0.22 0.00 0.00 8 6 0.00 0.20 -0.14 0.00 -0.17 -0.12 0.16 0.00 0.00 9 6 0.00 0.19 -0.15 0.00 -0.29 0.00 -0.17 0.00 0.00 10 6 0.00 -0.19 -0.15 0.00 -0.29 0.00 0.17 0.00 0.00 11 6 0.00 -0.20 -0.14 0.00 -0.17 0.12 -0.16 0.00 0.00 12 1 0.00 -0.07 -0.14 0.00 -0.21 0.12 -0.22 0.00 0.00 13 1 0.00 -0.29 0.04 0.00 -0.23 -0.11 0.39 0.00 0.00 14 1 0.00 0.29 0.04 0.00 -0.23 0.11 -0.39 0.00 0.00 15 1 0.00 0.07 -0.14 0.00 -0.21 -0.12 0.22 0.00 0.00 16 1 0.00 -0.07 0.14 0.00 0.21 0.12 0.22 0.00 0.00 17 1 0.00 -0.29 -0.04 0.00 0.23 -0.11 -0.39 0.00 0.00 18 1 0.00 0.29 -0.04 0.00 0.23 0.11 0.39 0.00 0.00 10 11 12 B2U B1G AG Frequencies -- 637.5004 724.8709 772.7572 Red. masses -- 6.4634 1.1442 4.5755 Frc consts -- 1.5476 0.3542 1.6098 IR Inten -- 3.3234 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.04 0.04 0.00 0.00 0.00 0.03 0.02 2 6 0.00 0.13 0.04 0.04 0.00 0.00 0.00 0.03 -0.02 3 6 0.00 -0.04 0.29 0.04 0.00 0.00 0.00 0.11 -0.24 4 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 5 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.15 6 6 0.00 -0.04 -0.29 0.04 0.00 0.00 0.00 0.11 0.24 7 1 0.00 -0.05 -0.29 -0.32 0.00 0.00 0.00 0.26 0.25 8 6 0.00 -0.04 0.29 -0.04 0.00 0.00 0.00 -0.11 0.24 9 6 0.00 0.13 0.04 -0.04 0.00 0.00 0.00 -0.03 0.02 10 6 0.00 0.13 -0.04 -0.04 0.00 0.00 0.00 -0.03 -0.02 11 6 0.00 -0.04 -0.29 -0.04 0.00 0.00 0.00 -0.11 -0.24 12 1 0.00 -0.05 -0.29 0.32 0.00 0.00 0.00 -0.26 -0.25 13 1 0.00 0.00 0.19 0.38 0.00 0.00 0.00 -0.13 0.15 14 1 0.00 0.00 -0.19 0.38 0.00 0.00 0.00 -0.13 -0.15 15 1 0.00 -0.05 0.29 0.32 0.00 0.00 0.00 -0.26 0.25 16 1 0.00 -0.05 0.29 -0.32 0.00 0.00 0.00 0.26 -0.25 17 1 0.00 0.00 -0.19 -0.38 0.00 0.00 0.00 0.13 0.15 18 1 0.00 0.00 0.19 -0.38 0.00 0.00 0.00 0.13 -0.15 13 14 15 B2G B3U B1U Frequencies -- 779.6661 794.7996 810.8334 Red. masses -- 3.0910 1.3571 5.3858 Frc consts -- 1.1070 0.5051 2.0862 IR Inten -- 0.0000 118.9381 0.2320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.05 0.00 0.00 0.00 -0.25 -0.11 2 6 0.12 0.00 0.00 0.05 0.00 0.00 0.00 0.25 -0.11 3 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.13 0.05 4 6 0.25 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.11 5 6 -0.25 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.11 6 6 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.13 0.05 7 1 0.45 0.00 0.00 -0.21 0.00 0.00 0.00 0.06 0.04 8 6 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.13 0.05 9 6 -0.12 0.00 0.00 0.05 0.00 0.00 0.00 0.25 -0.11 10 6 0.12 0.00 0.00 0.05 0.00 0.00 0.00 -0.25 -0.11 11 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.13 0.05 12 1 -0.45 0.00 0.00 -0.21 0.00 0.00 0.00 0.06 0.04 13 1 -0.04 0.00 0.00 -0.44 0.00 0.00 0.00 -0.37 0.09 14 1 0.04 0.00 0.00 -0.44 0.00 0.00 0.00 0.37 0.09 15 1 0.45 0.00 0.00 -0.21 0.00 0.00 0.00 -0.06 0.04 16 1 -0.45 0.00 0.00 -0.21 0.00 0.00 0.00 -0.06 0.04 17 1 -0.04 0.00 0.00 -0.44 0.00 0.00 0.00 0.37 0.09 18 1 0.04 0.00 0.00 -0.44 0.00 0.00 0.00 -0.37 0.09 16 17 18 AU B2G B1G Frequencies -- 845.6586 893.4147 954.9971 Red. masses -- 1.2657 1.7398 1.3170 Frc consts -- 0.5333 0.8182 0.7077 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 2 6 0.05 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 3 6 0.06 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 4 6 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 7 1 0.43 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 0.00 8 6 0.06 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 9 6 0.05 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 10 6 -0.05 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 11 6 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 12 1 0.43 0.00 0.00 0.37 0.00 0.00 0.37 0.00 0.00 13 1 0.25 0.00 0.00 0.31 0.00 0.00 -0.33 0.00 0.00 14 1 -0.25 0.00 0.00 -0.31 0.00 0.00 -0.33 0.00 0.00 15 1 -0.43 0.00 0.00 -0.37 0.00 0.00 0.37 0.00 0.00 16 1 -0.43 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 17 1 -0.25 0.00 0.00 0.31 0.00 0.00 0.33 0.00 0.00 18 1 0.25 0.00 0.00 -0.31 0.00 0.00 0.33 0.00 0.00 19 20 21 B3G B3U AU Frequencies -- 955.9432 974.3188 985.3202 Red. masses -- 5.0510 1.4009 1.3005 Frc consts -- 2.7195 0.7835 0.7439 IR Inten -- 0.0000 4.2333 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.12 -0.05 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.14 -0.12 -0.05 0.00 0.00 -0.07 0.00 0.00 3 6 0.00 -0.02 0.24 0.08 0.00 0.00 0.04 0.00 0.00 4 6 0.00 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.24 0.08 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.23 0.24 -0.41 0.00 0.00 0.27 0.00 0.00 8 6 0.00 0.02 -0.24 0.08 0.00 0.00 0.04 0.00 0.00 9 6 0.00 -0.14 0.12 -0.05 0.00 0.00 -0.07 0.00 0.00 10 6 0.00 0.14 0.12 -0.05 0.00 0.00 0.07 0.00 0.00 11 6 0.00 -0.02 -0.24 0.08 0.00 0.00 -0.04 0.00 0.00 12 1 0.00 -0.23 -0.24 -0.41 0.00 0.00 0.27 0.00 0.00 13 1 0.00 0.10 0.19 0.27 0.00 0.00 -0.41 0.00 0.00 14 1 0.00 -0.10 0.19 0.27 0.00 0.00 0.41 0.00 0.00 15 1 0.00 0.23 -0.24 -0.41 0.00 0.00 -0.27 0.00 0.00 16 1 0.00 -0.23 0.24 -0.41 0.00 0.00 -0.27 0.00 0.00 17 1 0.00 0.10 -0.19 0.27 0.00 0.00 0.41 0.00 0.00 18 1 0.00 -0.10 -0.19 0.27 0.00 0.00 -0.41 0.00 0.00 22 23 24 B2G B2U AG Frequencies -- 990.3790 1033.8629 1044.7425 Red. masses -- 1.2999 2.6836 2.1573 Frc consts -- 0.7512 1.6900 1.3873 IR Inten -- 0.0000 8.6566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.10 -0.14 0.00 0.07 0.12 2 6 -0.07 0.00 0.00 0.00 -0.10 0.14 0.00 0.07 -0.12 3 6 0.05 0.00 0.00 0.00 0.04 0.07 0.00 -0.05 -0.06 4 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.04 5 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 -0.04 6 6 -0.05 0.00 0.00 0.00 0.04 -0.07 0.00 -0.05 0.06 7 1 0.29 0.00 0.00 0.00 0.32 -0.08 0.00 -0.39 0.07 8 6 -0.05 0.00 0.00 0.00 0.04 0.07 0.00 0.05 0.06 9 6 0.07 0.00 0.00 0.00 -0.10 0.14 0.00 -0.07 0.12 10 6 -0.07 0.00 0.00 0.00 -0.10 -0.14 0.00 -0.07 -0.12 11 6 0.05 0.00 0.00 0.00 0.04 -0.07 0.00 0.05 -0.06 12 1 -0.29 0.00 0.00 0.00 0.32 -0.08 0.00 0.39 -0.07 13 1 0.40 0.00 0.00 0.00 -0.01 -0.32 0.00 0.00 -0.26 14 1 -0.40 0.00 0.00 0.00 -0.01 0.32 0.00 0.00 0.26 15 1 0.29 0.00 0.00 0.00 0.32 0.08 0.00 0.39 0.07 16 1 -0.29 0.00 0.00 0.00 0.32 0.08 0.00 -0.39 -0.07 17 1 0.40 0.00 0.00 0.00 -0.01 0.32 0.00 0.00 -0.26 18 1 -0.40 0.00 0.00 0.00 -0.01 -0.32 0.00 0.00 0.26 25 26 27 B1U B2U B3G Frequencies -- 1153.6302 1168.1843 1172.5113 Red. masses -- 1.7102 1.3401 1.2836 Frc consts -- 1.3410 1.0775 1.0397 IR Inten -- 4.8646 0.8176 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.03 -0.04 0.00 0.04 -0.02 2 6 0.00 0.00 -0.04 0.00 0.03 0.04 0.00 -0.04 -0.02 3 6 0.00 0.03 0.10 0.00 -0.05 0.00 0.00 0.05 0.03 4 6 0.00 0.00 -0.08 0.00 0.07 0.00 0.00 0.04 0.00 5 6 0.00 0.00 -0.08 0.00 0.07 0.00 0.00 -0.04 0.00 6 6 0.00 -0.03 0.10 0.00 -0.05 0.00 0.00 -0.05 0.03 7 1 0.00 -0.27 0.11 0.00 -0.38 -0.01 0.00 -0.32 0.04 8 6 0.00 0.03 0.10 0.00 -0.05 0.00 0.00 -0.05 -0.03 9 6 0.00 0.00 -0.04 0.00 0.03 0.04 0.00 0.04 0.02 10 6 0.00 0.00 -0.04 0.00 0.03 -0.04 0.00 -0.04 0.02 11 6 0.00 -0.03 0.10 0.00 -0.05 0.00 0.00 0.05 -0.03 12 1 0.00 -0.27 0.11 0.00 -0.38 -0.01 0.00 0.32 -0.04 13 1 0.00 0.17 -0.35 0.00 0.16 -0.27 0.00 -0.21 0.31 14 1 0.00 -0.17 -0.35 0.00 0.16 0.27 0.00 0.21 0.31 15 1 0.00 0.27 0.11 0.00 -0.38 0.01 0.00 -0.32 -0.04 16 1 0.00 0.27 0.11 0.00 -0.38 0.01 0.00 0.32 0.04 17 1 0.00 -0.17 -0.35 0.00 0.16 0.27 0.00 -0.21 -0.31 18 1 0.00 0.17 -0.35 0.00 0.16 -0.27 0.00 0.21 -0.31 28 29 30 AG B2U B3G Frequencies -- 1188.0569 1230.9483 1273.9037 Red. masses -- 1.0791 1.9398 1.6434 Frc consts -- 0.8974 1.7318 1.5713 IR Inten -- 0.0000 0.5449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 -0.04 -0.01 0.00 0.04 0.03 2 6 0.00 0.02 0.02 0.00 -0.04 0.01 0.00 -0.04 0.03 3 6 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.02 0.01 4 6 0.00 0.00 0.04 0.00 0.19 0.00 0.00 0.15 0.00 5 6 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 -0.15 0.00 6 6 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.02 0.01 7 1 0.00 -0.25 0.01 0.00 -0.14 -0.05 0.00 0.44 0.02 8 6 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 -0.02 -0.01 9 6 0.00 -0.02 -0.02 0.00 -0.04 0.01 0.00 0.04 -0.03 10 6 0.00 -0.02 0.02 0.00 -0.04 -0.01 0.00 -0.04 -0.03 11 6 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.02 -0.01 12 1 0.00 0.25 -0.01 0.00 -0.14 -0.05 0.00 -0.44 -0.02 13 1 0.00 -0.22 0.37 0.00 -0.26 0.37 0.00 -0.14 0.14 14 1 0.00 -0.22 -0.37 0.00 -0.26 -0.37 0.00 0.14 0.14 15 1 0.00 0.25 0.01 0.00 -0.14 0.05 0.00 0.44 -0.02 16 1 0.00 -0.25 -0.01 0.00 -0.14 0.05 0.00 -0.44 0.02 17 1 0.00 0.22 0.37 0.00 -0.26 -0.37 0.00 -0.14 -0.14 18 1 0.00 0.22 -0.37 0.00 -0.26 0.37 0.00 0.14 -0.14 31 32 33 B1U B2U AG Frequencies -- 1290.1049 1388.8853 1390.3447 Red. masses -- 1.8877 3.3077 8.8870 Frc consts -- 1.8511 3.7593 10.1216 IR Inten -- 6.4898 0.5547 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.11 0.10 0.00 -0.13 0.15 2 6 0.00 -0.03 -0.01 0.00 -0.11 -0.10 0.00 -0.13 -0.15 3 6 0.00 0.04 -0.06 0.00 0.16 0.07 0.00 0.20 -0.03 4 6 0.00 0.00 0.16 0.00 -0.04 0.00 0.00 0.00 0.45 5 6 0.00 0.00 0.16 0.00 -0.04 0.00 0.00 0.00 -0.45 6 6 0.00 -0.04 -0.06 0.00 0.16 -0.07 0.00 0.20 0.03 7 1 0.00 -0.47 -0.06 0.00 -0.42 -0.08 0.00 0.26 0.02 8 6 0.00 0.04 -0.06 0.00 0.16 0.07 0.00 -0.20 0.03 9 6 0.00 -0.03 -0.01 0.00 -0.11 -0.10 0.00 0.13 0.15 10 6 0.00 0.03 -0.01 0.00 -0.11 0.10 0.00 0.13 -0.15 11 6 0.00 -0.04 -0.06 0.00 0.16 -0.07 0.00 -0.20 -0.03 12 1 0.00 -0.47 -0.06 0.00 -0.42 -0.08 0.00 -0.26 -0.02 13 1 0.00 0.04 -0.03 0.00 0.01 -0.12 0.00 0.01 0.06 14 1 0.00 -0.04 -0.03 0.00 0.01 0.12 0.00 0.01 -0.06 15 1 0.00 0.47 -0.06 0.00 -0.42 0.08 0.00 -0.26 0.02 16 1 0.00 0.47 -0.06 0.00 -0.42 0.08 0.00 0.26 -0.02 17 1 0.00 -0.04 -0.03 0.00 0.01 0.12 0.00 -0.01 0.06 18 1 0.00 0.04 -0.03 0.00 0.01 -0.12 0.00 -0.01 -0.06 34 35 36 B1U B3G AG Frequencies -- 1424.3424 1494.1282 1495.7120 Red. masses -- 1.5743 2.2958 1.8841 Frc consts -- 1.8818 3.0197 2.4834 IR Inten -- 4.0607 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 0.10 -0.08 0.00 -0.03 -0.08 2 6 0.00 0.02 0.06 0.00 -0.10 -0.08 0.00 -0.03 0.08 3 6 0.00 0.08 -0.05 0.00 -0.02 0.06 0.00 0.11 -0.01 4 6 0.00 0.00 0.05 0.00 0.14 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.05 0.00 -0.14 0.00 0.00 0.00 0.02 6 6 0.00 -0.08 -0.05 0.00 0.02 0.06 0.00 0.11 0.01 7 1 0.00 0.26 -0.05 0.00 -0.15 0.07 0.00 -0.40 0.01 8 6 0.00 0.08 -0.05 0.00 0.02 -0.06 0.00 -0.11 0.01 9 6 0.00 0.02 0.06 0.00 0.10 0.08 0.00 0.03 -0.08 10 6 0.00 -0.02 0.06 0.00 -0.10 0.08 0.00 0.03 0.08 11 6 0.00 -0.08 -0.05 0.00 -0.02 -0.06 0.00 -0.11 -0.01 12 1 0.00 0.26 -0.05 0.00 0.15 -0.07 0.00 0.40 -0.01 13 1 0.00 0.21 -0.35 0.00 0.17 -0.41 0.00 0.19 -0.18 14 1 0.00 -0.21 -0.35 0.00 -0.17 -0.41 0.00 0.19 0.18 15 1 0.00 -0.26 -0.05 0.00 -0.15 -0.07 0.00 0.40 0.01 16 1 0.00 -0.26 -0.05 0.00 0.15 0.07 0.00 -0.40 -0.01 17 1 0.00 -0.21 -0.35 0.00 0.17 0.41 0.00 -0.19 -0.18 18 1 0.00 0.21 -0.35 0.00 -0.17 0.41 0.00 -0.19 0.18 37 38 39 B2U AG B1U Frequencies -- 1549.0383 1609.4365 1637.0807 Red. masses -- 3.0955 6.6331 4.7245 Frc consts -- 4.3762 10.1231 7.4601 IR Inten -- 8.2291 0.0000 3.0439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.17 0.00 -0.10 0.23 0.00 0.18 -0.09 2 6 0.00 0.02 0.17 0.00 -0.10 -0.23 0.00 -0.18 -0.09 3 6 0.00 0.08 -0.07 0.00 0.10 0.13 0.00 0.20 0.06 4 6 0.00 -0.13 0.00 0.00 0.00 -0.28 0.00 0.00 0.01 5 6 0.00 -0.13 0.00 0.00 0.00 0.28 0.00 0.00 0.01 6 6 0.00 0.08 0.07 0.00 0.10 -0.13 0.00 -0.20 0.06 7 1 0.00 -0.30 0.08 0.00 -0.17 -0.14 0.00 0.24 0.07 8 6 0.00 0.08 -0.07 0.00 -0.10 -0.13 0.00 0.20 0.06 9 6 0.00 0.02 0.17 0.00 0.10 0.23 0.00 -0.18 -0.09 10 6 0.00 0.02 -0.17 0.00 0.10 -0.23 0.00 0.18 -0.09 11 6 0.00 0.08 0.07 0.00 -0.10 0.13 0.00 -0.20 0.06 12 1 0.00 -0.30 0.08 0.00 0.17 0.14 0.00 0.24 0.07 13 1 0.00 -0.22 0.24 0.00 -0.15 0.23 0.00 -0.04 0.32 14 1 0.00 -0.22 -0.24 0.00 -0.15 -0.23 0.00 0.04 0.32 15 1 0.00 -0.30 -0.08 0.00 0.17 -0.14 0.00 -0.24 0.07 16 1 0.00 -0.30 -0.08 0.00 -0.17 0.14 0.00 -0.24 0.07 17 1 0.00 -0.22 -0.24 0.00 0.15 0.23 0.00 0.04 0.32 18 1 0.00 -0.22 0.24 0.00 0.15 -0.23 0.00 -0.04 0.32 40 41 42 B3G B3G B1U Frequencies -- 1665.9346 3155.8083 3157.5642 Red. masses -- 5.8352 1.0857 1.0856 Frc consts -- 9.5416 6.3707 6.3772 IR Inten -- 0.0000 0.0000 4.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.07 0.00 0.02 0.01 0.00 0.02 0.01 2 6 0.00 -0.14 -0.07 0.00 -0.02 0.01 0.00 -0.02 0.01 3 6 0.00 0.23 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 4 6 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.23 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 7 1 0.00 0.31 0.03 0.00 0.00 0.40 0.00 0.00 0.37 8 6 0.00 -0.23 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 9 6 0.00 0.14 0.07 0.00 0.02 -0.01 0.00 -0.02 0.01 10 6 0.00 -0.14 0.07 0.00 -0.02 -0.01 0.00 0.02 0.01 11 6 0.00 0.23 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 12 1 0.00 -0.31 -0.03 0.00 0.00 -0.40 0.00 0.00 0.37 13 1 0.00 0.00 -0.20 0.00 0.26 0.15 0.00 -0.29 -0.17 14 1 0.00 0.00 -0.20 0.00 -0.26 0.15 0.00 0.29 -0.17 15 1 0.00 0.31 -0.03 0.00 0.00 -0.40 0.00 0.00 0.37 16 1 0.00 -0.31 0.03 0.00 0.00 0.40 0.00 0.00 0.37 17 1 0.00 0.00 0.20 0.00 0.26 -0.15 0.00 0.29 -0.17 18 1 0.00 0.00 0.20 0.00 -0.26 -0.15 0.00 -0.29 -0.17 43 44 45 B2U AG B3G Frequencies -- 3159.7440 3163.0834 3173.1595 Red. masses -- 1.0883 1.0876 1.0929 Frc consts -- 6.4018 6.4114 6.4838 IR Inten -- 0.8347 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.03 0.02 2 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 3 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.03 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 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 7 1 0.00 0.00 0.46 0.00 0.00 0.45 0.00 0.00 -0.29 8 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 9 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.02 10 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 11 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 12 1 0.00 0.00 0.46 0.00 0.00 -0.45 0.00 0.00 0.29 13 1 0.00 -0.16 -0.09 0.00 0.18 0.10 0.00 0.35 0.20 14 1 0.00 -0.16 0.09 0.00 0.18 -0.10 0.00 -0.35 0.20 15 1 0.00 0.00 -0.46 0.00 0.00 0.45 0.00 0.00 0.29 16 1 0.00 0.00 -0.46 0.00 0.00 -0.45 0.00 0.00 -0.29 17 1 0.00 -0.16 0.09 0.00 -0.18 0.10 0.00 0.35 -0.20 18 1 0.00 -0.16 -0.09 0.00 -0.18 -0.10 0.00 -0.35 -0.20 46 47 48 B1U B2U AG Frequencies -- 3174.4422 3185.4976 3186.4665 Red. masses -- 1.0930 1.0968 1.0964 Frc consts -- 6.4892 6.5575 6.5591 IR Inten -- 52.1682 38.0092 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 0.04 0.02 2 6 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 0.04 -0.02 3 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 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 0.03 0.00 0.00 0.02 0.00 0.00 0.02 7 1 0.00 0.00 -0.34 0.00 0.00 -0.18 0.00 0.00 -0.21 8 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 9 6 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 10 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 -0.04 -0.02 11 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 12 1 0.00 0.00 -0.34 0.00 0.00 -0.18 0.00 0.00 0.21 13 1 0.00 -0.32 -0.18 0.00 -0.40 -0.23 0.00 0.39 0.22 14 1 0.00 0.32 -0.18 0.00 -0.40 0.23 0.00 0.39 -0.22 15 1 0.00 0.00 -0.34 0.00 0.00 0.18 0.00 0.00 -0.21 16 1 0.00 0.00 -0.34 0.00 0.00 0.18 0.00 0.00 0.21 17 1 0.00 0.32 -0.18 0.00 -0.40 0.23 0.00 -0.39 0.22 18 1 0.00 -0.32 -0.18 0.00 -0.40 -0.23 0.00 -0.39 -0.22 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 Molecular mass: 128.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 575.284451458.071542033.35599 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15056 0.05940 0.04260 Rotational constants (GHZ): 3.13713 1.23776 0.88757 Zero-point vibrational energy 385459.6 (Joules/Mol) 92.12705 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 247.46 266.07 526.21 569.10 685.17 (Kelvin) 700.67 748.12 748.19 914.11 917.22 1042.93 1111.82 1121.76 1143.54 1166.61 1216.71 1285.42 1374.03 1375.39 1401.83 1417.65 1424.93 1487.50 1503.15 1659.81 1680.75 1686.98 1709.35 1771.06 1832.86 1856.17 1998.29 2000.39 2049.31 2149.71 2151.99 2228.72 2315.62 2355.39 2396.91 4540.50 4543.02 4546.16 4550.97 4565.46 4567.31 4583.21 4584.61 Zero-point correction= 0.146814 (Hartree/Particle) Thermal correction to Energy= 0.153651 Thermal correction to Enthalpy= 0.154595 Thermal correction to Gibbs Free Energy= 0.116898 Sum of electronic and zero-point Energies= -385.852866 Sum of electronic and thermal Energies= -385.846028 Sum of electronic and thermal Enthalpies= -385.845084 Sum of electronic and thermal Free Energies= -385.882781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.418 28.958 79.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 26.169 Vibrational 94.640 22.996 12.715 Vibration 1 0.626 1.877 2.414 Vibration 2 0.631 1.860 2.278 Vibration 3 0.739 1.543 1.098 Vibration 4 0.762 1.480 0.979 Vibration 5 0.833 1.303 0.720 Vibration 6 0.843 1.279 0.691 Vibration 7 0.875 1.206 0.610 Vibration 8 0.875 1.206 0.610 Q Log10(Q) Ln(Q) Total Bot 0.170039D-53 -53.769452 -123.808738 Total V=0 0.575527D+14 13.760066 31.683722 Vib (Bot) 0.255409D-66 -66.592764 -153.335506 Vib (Bot) 1 0.117096D+01 0.068542 0.157825 Vib (Bot) 2 0.108422D+01 0.035115 0.080856 Vib (Bot) 3 0.499234D+00 -0.301696 -0.694681 Vib (Bot) 4 0.452077D+00 -0.344787 -0.793902 Vib (Bot) 5 0.352337D+00 -0.453042 -1.043168 Vib (Bot) 6 0.341363D+00 -0.466784 -1.074810 Vib (Bot) 7 0.310439D+00 -0.508024 -1.169768 Vib (Bot) 8 0.310392D+00 -0.508090 -1.169920 Vib (V=0) 0.864477D+01 0.936753 2.156954 Vib (V=0) 1 0.177324D+01 0.248768 0.572811 Vib (V=0) 2 0.169395D+01 0.228901 0.527065 Vib (V=0) 3 0.120657D+01 0.081551 0.187778 Vib (V=0) 4 0.117407D+01 0.069695 0.160479 Vib (V=0) 5 0.111167D+01 0.045976 0.105864 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.108853D+01 0.036842 0.084832 Vib (V=0) 8 0.108851D+01 0.036832 0.084809 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569625D+08 7.755589 17.857903 Rotational 0.116876D+06 5.067724 11.668865 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110823 0.000000000 -0.000357414 2 6 0.000110823 0.000000000 0.000357414 3 6 -0.000217423 0.000000000 -0.000018361 4 6 0.000000000 0.000000000 -0.000367021 5 6 0.000000000 0.000000000 0.000367021 6 6 -0.000217423 0.000000000 0.000018361 7 1 0.000058998 0.000000000 -0.000052967 8 6 0.000217423 0.000000000 0.000018361 9 6 -0.000110823 0.000000000 -0.000357414 10 6 -0.000110823 0.000000000 0.000357414 11 6 0.000217423 0.000000000 -0.000018361 12 1 -0.000058998 0.000000000 0.000052967 13 1 0.000055255 0.000000000 -0.000045403 14 1 0.000055255 0.000000000 0.000045403 15 1 -0.000058998 0.000000000 -0.000052967 16 1 0.000058998 0.000000000 0.000052967 17 1 -0.000055255 0.000000000 -0.000045403 18 1 -0.000055255 0.000000000 0.000045403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367021 RMS 0.000140473 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265574 RMS 0.000063013 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 --- 0.01422 0.01434 0.01624 0.01695 0.01851 Eigenvalues --- 0.02009 0.02153 0.02301 0.02328 0.02347 Eigenvalues --- 0.02450 0.02648 0.02728 0.02793 0.02813 Eigenvalues --- 0.10918 0.11078 0.11477 0.11527 0.12191 Eigenvalues --- 0.12403 0.12409 0.12626 0.18213 0.18329 Eigenvalues --- 0.19349 0.19996 0.20027 0.20537 0.25439 Eigenvalues --- 0.27270 0.34517 0.35249 0.35350 0.35431 Eigenvalues --- 0.35473 0.35620 0.35707 0.35739 0.36411 Eigenvalues --- 0.38203 0.38975 0.40148 0.42458 0.47825 Eigenvalues --- 0.47973 0.49807 0.50829 Angle between quadratic step and forces= 27.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037461 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.25D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 0.00027 0.00000 0.00093 0.00093 2.66994 R2 2.59186 -0.00007 0.00000 -0.00035 -0.00035 2.59152 R3 2.04761 0.00003 0.00000 0.00006 0.00006 2.04768 R4 2.59186 -0.00007 0.00000 -0.00035 -0.00035 2.59152 R5 2.04761 0.00003 0.00000 0.00006 0.00006 2.04768 R6 2.67800 0.00013 0.00000 0.00049 0.00049 2.67848 R7 2.04935 0.00005 0.00000 0.00015 0.00015 2.04950 R8 2.70097 -0.00020 0.00000 -0.00101 -0.00101 2.69996 R9 2.67800 0.00013 0.00000 0.00049 0.00049 2.67848 R10 2.67800 0.00013 0.00000 0.00049 0.00049 2.67848 R11 2.67800 0.00013 0.00000 0.00049 0.00049 2.67848 R12 2.04935 0.00005 0.00000 0.00015 0.00015 2.04950 R13 2.59186 -0.00007 0.00000 -0.00035 -0.00035 2.59152 R14 2.04935 0.00005 0.00000 0.00015 0.00015 2.04950 R15 2.66901 0.00027 0.00000 0.00093 0.00093 2.66994 R16 2.04761 0.00003 0.00000 0.00006 0.00006 2.04768 R17 2.59186 -0.00007 0.00000 -0.00035 -0.00035 2.59152 R18 2.04761 0.00003 0.00000 0.00006 0.00006 2.04768 R19 2.04935 0.00005 0.00000 0.00015 0.00015 2.04950 A1 2.09962 -0.00003 0.00000 -0.00005 -0.00005 2.09957 A2 2.08826 -0.00006 0.00000 -0.00071 -0.00071 2.08755 A3 2.09530 0.00008 0.00000 0.00077 0.00077 2.09607 A4 2.09962 -0.00003 0.00000 -0.00005 -0.00005 2.09957 A5 2.08826 -0.00006 0.00000 -0.00071 -0.00071 2.08755 A6 2.09530 0.00008 0.00000 0.00077 0.00077 2.09607 A7 2.10946 -0.00001 0.00000 -0.00013 -0.00013 2.10933 A8 2.09980 0.00007 0.00000 0.00066 0.00066 2.10046 A9 2.07392 -0.00006 0.00000 -0.00053 -0.00053 2.07340 A10 2.07410 0.00003 0.00000 0.00019 0.00019 2.07429 A11 2.13498 -0.00007 0.00000 -0.00037 -0.00037 2.13461 A12 2.07410 0.00003 0.00000 0.00019 0.00019 2.07429 A13 2.07410 0.00003 0.00000 0.00019 0.00019 2.07429 A14 2.07410 0.00003 0.00000 0.00019 0.00019 2.07429 A15 2.13498 -0.00007 0.00000 -0.00037 -0.00037 2.13461 A16 2.10946 -0.00001 0.00000 -0.00013 -0.00013 2.10933 A17 2.09980 0.00007 0.00000 0.00066 0.00066 2.10046 A18 2.07392 -0.00006 0.00000 -0.00053 -0.00053 2.07340 A19 2.10946 -0.00001 0.00000 -0.00013 -0.00013 2.10933 A20 2.07392 -0.00006 0.00000 -0.00053 -0.00053 2.07340 A21 2.09980 0.00007 0.00000 0.00066 0.00066 2.10046 A22 2.09962 -0.00003 0.00000 -0.00005 -0.00005 2.09957 A23 2.09530 0.00008 0.00000 0.00077 0.00077 2.09607 A24 2.08826 -0.00006 0.00000 -0.00071 -0.00071 2.08755 A25 2.09962 -0.00003 0.00000 -0.00005 -0.00005 2.09957 A26 2.08826 -0.00006 0.00000 -0.00071 -0.00071 2.08755 A27 2.09530 0.00008 0.00000 0.00077 0.00077 2.09607 A28 2.10946 -0.00001 0.00000 -0.00013 -0.00013 2.10933 A29 2.07392 -0.00006 0.00000 -0.00053 -0.00053 2.07340 A30 2.09980 0.00007 0.00000 0.00066 0.00066 2.10046 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-9.355483D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.3716 -DE/DX = -0.0001 ! ! R3 R(1,18) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3716 -DE/DX = -0.0001 ! ! R5 R(2,17) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4171 -DE/DX = 0.0001 ! ! R7 R(3,16) 1.0845 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4293 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.4171 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.4171 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.4171 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0845 -DE/DX = 0.0001 ! ! R13 R(8,9) 1.3716 -DE/DX = -0.0001 ! ! R14 R(8,15) 1.0845 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.4124 -DE/DX = 0.0003 ! ! R16 R(9,14) 1.0836 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3716 -DE/DX = -0.0001 ! ! R18 R(10,13) 1.0836 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0845 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.2994 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.6486 -DE/DX = -0.0001 ! ! A3 A(6,1,18) 120.052 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.2994 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.6486 -DE/DX = -0.0001 ! ! A6 A(3,2,17) 120.052 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.8632 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.3097 -DE/DX = 0.0001 ! ! A9 A(4,3,16) 118.8271 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.8374 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.3253 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 118.8374 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8374 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.8374 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.3253 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.8632 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.3097 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 118.8271 -DE/DX = -0.0001 ! ! A19 A(5,8,9) 120.8632 -DE/DX = 0.0 ! ! A20 A(5,8,15) 118.8271 -DE/DX = -0.0001 ! ! A21 A(9,8,15) 120.3097 -DE/DX = 0.0001 ! ! A22 A(8,9,10) 120.2994 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.052 -DE/DX = 0.0001 ! ! A24 A(10,9,14) 119.6486 -DE/DX = -0.0001 ! ! A25 A(9,10,11) 120.2994 -DE/DX = 0.0 ! ! A26 A(9,10,13) 119.6486 -DE/DX = -0.0001 ! ! A27 A(11,10,13) 120.052 -DE/DX = 0.0001 ! ! A28 A(4,11,10) 120.8632 -DE/DX = 0.0 ! ! A29 A(4,11,12) 118.8271 -DE/DX = -0.0001 ! ! A30 A(10,11,12) 120.3097 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(16,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,15) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,15) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,8,9,14) 180.0 -DE/DX = 0.0 ! ! D35 D(15,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(15,8,9,14) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D43 D(13,10,11,4) 180.0 -DE/DX = 0.0 ! ! D44 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-311+G(2d,p)\C10H8\ZDANOVSKAIA\19-M ay-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\1.Naphthalene\\0,1\C,0.0048333527,0.,0.0006772343\C,0. 0048333524,0.,1.4130567652\C,1.1890353737,0.,2.1050328191\C,2.43043500 01,0.,1.4215130063\C,2.4304350004,0.,-0.0077790058\C,1.1890353743,0.,- 0.6912988191\H,1.1892303206,0.,-1.7757679159\C,3.6718346267,0.,-0.6912 988186\C,4.8560366481,0.,0.0006772353\C,4.8560366478,0.,1.4130567662\C ,3.6718346261,0.,2.1050328196\H,3.6716396798,0.,3.1895019165\H,5.79772 42896,0.,1.9490665906\H,5.7977242901,0.,-0.5353325888\H,3.6716396808,0 .,-1.7757679154\H,1.1892303196,0.,3.189501916\H,-0.9368542896,0.,1.949 0665893\H,-0.9368542891,0.,-0.5353325901\\Version=EM64L-G09RevD.01\Sta 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 31 minutes 23.1 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:18:16 2017.