Entering Link 1 = C:\G03W\l1.exe PID= 424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Feb-2009 ****************************************** %chk=Di-Benzene %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Di-Benzene Ultra ---------------- 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 5 B5 4 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 C 3 B9 2 A8 1 D7 0 C 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 6 B12 5 A11 4 D10 0 C 11 B13 4 A12 3 D11 0 C 10 B14 3 A13 2 D12 0 H 11 B15 4 A14 3 D13 0 H 14 B16 11 A15 4 D14 0 H 15 B17 10 A16 3 D15 0 Variables: B1 1.38634 B2 1.44147 B3 1.44555 B4 1.44142 B5 1.38635 B6 2.19185 B7 1.09845 B8 1.09872 B9 1.44147 B10 1.44152 B11 1.09872 B12 1.09844 B13 1.3863 B14 1.38631 B15 1.09872 B16 1.09844 B17 1.09844 A1 120.71196 A2 118.8684 A3 118.87569 A4 120.71066 A5 96.16127 A6 120.28273 A7 120.62526 A8 122.25602 A9 118.86538 A10 118.66391 A11 120.28214 A12 120.7148 A13 120.71299 A14 118.66033 A15 120.28296 A16 120.28688 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 -180. D7 -180. D8 180. D9 -180. D10 -180. D11 0. D12 180. 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) 1.3863 estimate D2E/DX2 ! ! R2 R(1,6) 1.4338 estimate D2E/DX2 ! ! R3 R(1,8) 1.0984 estimate D2E/DX2 ! ! R4 R(2,3) 1.4415 estimate D2E/DX2 ! ! R5 R(2,9) 1.0987 estimate D2E/DX2 ! ! R6 R(3,4) 1.4456 estimate D2E/DX2 ! ! R7 R(3,10) 1.4415 estimate D2E/DX2 ! ! R8 R(4,5) 1.4414 estimate D2E/DX2 ! ! R9 R(4,11) 1.4415 estimate D2E/DX2 ! ! R10 R(5,6) 1.3863 estimate D2E/DX2 ! ! R11 R(5,12) 1.0987 estimate D2E/DX2 ! ! R12 R(6,13) 1.0984 estimate D2E/DX2 ! ! R13 R(7,10) 1.0987 estimate D2E/DX2 ! ! R14 R(10,15) 1.3863 estimate D2E/DX2 ! ! R15 R(11,14) 1.3863 estimate D2E/DX2 ! ! R16 R(11,16) 1.0987 estimate D2E/DX2 ! ! R17 R(14,15) 1.4339 estimate D2E/DX2 ! ! R18 R(14,17) 1.0984 estimate D2E/DX2 ! ! R19 R(15,18) 1.0984 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4176 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.2827 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.2997 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.712 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.6253 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6628 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8684 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.256 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.8756 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8757 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.8654 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.2589 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.7107 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6639 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.6254 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4157 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.3022 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.2821 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.6603 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.713 estimate D2E/DX2 ! ! A21 A(7,10,15) 120.6268 estimate D2E/DX2 ! ! A22 A(4,11,14) 120.7148 estimate D2E/DX2 ! ! A23 A(4,11,16) 118.6603 estimate D2E/DX2 ! ! A24 A(14,11,16) 120.6249 estimate D2E/DX2 ! ! A25 A(11,14,15) 120.4177 estimate D2E/DX2 ! ! A26 A(11,14,17) 120.283 estimate D2E/DX2 ! ! A27 A(15,14,17) 119.2993 estimate D2E/DX2 ! ! A28 A(10,15,14) 120.4135 estimate D2E/DX2 ! ! A29 A(10,15,18) 120.2869 estimate D2E/DX2 ! ! A30 A(14,15,18) 119.2996 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 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(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 180.0 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 180.0 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.0 estimate D2E/DX2 ! ! D33 D(3,10,15,14) 0.0 estimate D2E/DX2 ! ! D34 D(3,10,15,18) 180.0 estimate D2E/DX2 ! ! D35 D(7,10,15,14) 180.0 estimate D2E/DX2 ! ! D36 D(7,10,15,18) 0.0 estimate D2E/DX2 ! ! D37 D(4,11,14,15) 0.0 estimate D2E/DX2 ! ! D38 D(4,11,14,17) 180.0 estimate D2E/DX2 ! ! D39 D(16,11,14,15) 180.0 estimate D2E/DX2 ! ! D40 D(16,11,14,17) 0.0 estimate D2E/DX2 ! ! D41 D(11,14,15,10) 0.0 estimate D2E/DX2 ! ! D42 D(11,14,15,18) 180.0 estimate D2E/DX2 ! ! D43 D(17,14,15,10) 180.0 estimate D2E/DX2 ! ! D44 D(17,14,15,18) 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 1.386341 3 6 0 1.239301 0.000000 2.122534 4 6 0 2.485857 0.000000 1.390609 5 6 0 2.447019 0.000000 -0.050291 6 6 0 1.236451 0.000000 -0.725932 7 1 0 0.328589 0.000000 4.116232 8 1 0 -0.948560 0.000000 -0.553910 9 1 0 -0.945466 0.000000 1.946051 10 6 0 1.278142 0.000000 3.563483 11 6 0 3.725157 0.000000 2.126890 12 1 0 3.396536 0.000000 -0.603098 13 1 0 1.215068 0.000000 -1.824168 14 6 0 3.725153 0.000000 3.513187 15 6 0 2.488647 0.000000 4.239150 16 1 0 4.670631 0.000000 1.567188 17 1 0 4.673707 0.000000 4.067103 18 1 0 2.510078 0.000000 5.337385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386341 0.000000 3 C 2.457848 1.441474 0.000000 4 C 2.848381 2.485860 1.445550 0.000000 5 C 2.447536 2.837572 2.485911 1.441424 0.000000 6 C 1.433802 2.447552 2.848467 2.457796 1.386350 7 H 4.129326 2.749595 2.191855 3.476035 4.674148 8 H 1.098446 2.159709 3.456890 3.946692 3.432724 9 H 2.163567 1.098718 2.191884 3.475988 3.936285 10 C 3.785771 2.524598 1.441473 2.485951 3.798110 11 C 4.289575 3.798053 2.485860 1.441518 2.524630 12 H 3.449664 3.936283 3.476022 2.191850 1.098716 13 H 2.191798 3.432748 3.946776 3.456833 2.159709 14 C 5.120473 4.289549 2.848398 2.457883 3.785763 15 C 4.915664 3.785747 2.457830 2.848542 4.289643 16 H 4.926548 4.674131 3.475980 2.191899 2.749671 17 H 6.195552 5.387951 3.946707 3.456921 4.680926 18 H 5.898150 4.680944 3.456898 3.946850 5.388045 6 7 8 9 10 6 C 0.000000 7 H 4.926537 0.000000 8 H 2.191772 4.841626 0.000000 9 H 3.449675 2.516526 2.499963 0.000000 10 C 4.289618 1.098718 4.680933 2.749640 0.000000 11 C 3.785796 3.936261 5.387980 4.674123 2.837548 12 H 2.163575 5.628887 4.345375 5.034992 4.674183 13 H 1.098444 6.006180 2.508952 4.345395 5.388020 14 C 4.915665 3.449682 6.195552 4.926520 2.447527 15 C 5.120550 2.163552 5.898120 4.129338 1.386307 16 H 4.129406 5.034973 6.006195 5.628862 3.936264 17 H 5.898128 4.345395 7.277613 6.006161 3.432709 18 H 6.195639 2.500022 6.831511 4.841687 2.159721 11 12 13 14 15 11 C 0.000000 12 H 2.749696 0.000000 13 H 4.680963 2.499963 0.000000 14 C 1.386296 4.129381 5.898125 0.000000 15 C 2.447569 4.926624 6.195629 1.433865 0.000000 16 H 1.098721 2.516637 4.841717 2.163525 3.449701 17 H 2.159669 4.841688 6.831490 1.098444 2.191823 18 H 3.432738 6.006259 7.277698 2.191827 1.098444 16 17 18 16 H 0.000000 17 H 2.499916 0.000000 18 H 4.345385 2.508965 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457841 0.716819 0.000000 2 6 0 -1.262325 1.418733 0.000000 3 6 0 0.000000 0.722757 0.000000 4 6 0 -0.000038 -0.722793 0.000000 5 6 0 -1.262267 -1.418839 0.000000 6 6 0 -2.457827 -0.716983 0.000000 7 1 0 1.258173 2.517535 0.000000 8 1 0 -3.415770 1.254364 0.000000 9 1 0 -1.258353 2.517444 0.000000 10 6 0 1.262273 1.418824 0.000000 11 6 0 1.262363 -1.418724 0.000000 12 1 0 -1.258235 -2.517548 0.000000 13 1 0 -3.415721 -1.254588 0.000000 14 6 0 2.457838 -0.716829 0.000000 15 6 0 2.457823 0.717036 0.000000 16 1 0 1.258402 -2.517438 0.000000 17 1 0 3.415769 -1.254367 0.000000 18 1 0 3.415741 1.254598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0495453 1.2036659 0.8630264 Standard basis: LANL2DZ (5D, 7F) There are 86 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 282 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3004890752 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11457. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -385.832196758 A.U. after 14 cycles Convg = 0.8444D-09 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.21123 -10.21086 -10.20217 -10.20215 -10.20183 Alpha occ. eigenvalues -- -10.20182 -10.20120 -10.20118 -10.20114 -10.20113 Alpha occ. eigenvalues -- -0.87252 -0.82199 -0.77396 -0.74220 -0.72273 Alpha occ. eigenvalues -- -0.62661 -0.61329 -0.59735 -0.51504 -0.51275 Alpha occ. eigenvalues -- -0.49506 -0.45045 -0.44298 -0.42159 -0.42025 Alpha occ. eigenvalues -- -0.40412 -0.38924 -0.37192 -0.34257 -0.33432 Alpha occ. eigenvalues -- -0.32814 -0.28732 -0.24730 -0.22127 Alpha virt. eigenvalues -- -0.04469 -0.01658 0.01797 0.08586 0.12879 Alpha virt. eigenvalues -- 0.13834 0.14420 0.15633 0.15643 0.15852 Alpha virt. eigenvalues -- 0.16871 0.17136 0.20746 0.22358 0.23553 Alpha virt. eigenvalues -- 0.25194 0.25934 0.26671 0.28873 0.29147 Alpha virt. eigenvalues -- 0.29793 0.32517 0.33511 0.36346 0.37224 Alpha virt. eigenvalues -- 0.37861 0.38348 0.38782 0.39165 0.40297 Alpha virt. eigenvalues -- 0.40592 0.41497 0.42667 0.43528 0.44407 Alpha virt. eigenvalues -- 0.44733 0.45738 0.46432 0.48188 0.48940 Alpha virt. eigenvalues -- 0.50816 0.51966 0.55453 0.57488 0.60613 Alpha virt. eigenvalues -- 0.61865 0.63521 0.66580 0.68864 0.68916 Alpha virt. eigenvalues -- 0.76494 0.76773 0.79742 0.80999 0.85260 Alpha virt. eigenvalues -- 1.05388 1.05788 1.09883 1.10946 1.13750 Alpha virt. eigenvalues -- 1.14908 1.15525 1.18698 1.22708 1.23660 Alpha virt. eigenvalues -- 1.25034 1.30833 1.42291 1.46785 1.52600 Alpha virt. eigenvalues -- 1.62018 1.63014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143534 0.507556 -0.055163 -0.015698 -0.098641 0.481697 2 C 0.507556 5.350956 0.346840 -0.043206 -0.039156 -0.098633 3 C -0.055163 0.346840 4.783363 0.497030 -0.043186 -0.015714 4 C -0.015698 -0.043206 0.497030 4.783354 0.346860 -0.055161 5 C -0.098641 -0.039156 -0.043186 0.346860 5.350935 0.507559 6 C 0.481697 -0.098633 -0.015714 -0.055161 0.507559 5.143553 7 H 0.001885 0.016183 -0.041218 -0.006239 -0.000489 0.000072 8 H 0.297934 -0.015231 0.001024 -0.000958 0.006267 -0.017290 9 H -0.027788 0.319157 -0.041217 -0.006239 0.000391 0.006054 10 C -0.003588 0.027994 0.346855 -0.043206 0.012195 0.002695 11 C 0.002695 0.012197 -0.043221 0.346844 0.027983 -0.003586 12 H 0.006053 0.000391 -0.006239 -0.041208 0.319158 -0.027791 13 H -0.017287 0.006265 -0.000957 0.001023 -0.015233 0.297935 14 C 0.000483 0.002695 -0.015696 -0.055159 -0.003588 0.000276 15 C 0.000276 -0.003588 -0.055153 -0.015713 0.002696 0.000483 16 H 0.000072 -0.000489 -0.006239 -0.041225 0.016183 0.001884 17 H 0.000000 -0.000032 -0.000958 0.001024 0.000478 0.000009 18 H 0.000009 0.000478 0.001021 -0.000957 -0.000032 0.000000 7 8 9 10 11 12 1 C 0.001885 0.297934 -0.027788 -0.003588 0.002695 0.006053 2 C 0.016183 -0.015231 0.319157 0.027994 0.012197 0.000391 3 C -0.041218 0.001024 -0.041217 0.346855 -0.043221 -0.006239 4 C -0.006239 -0.000958 -0.006239 -0.043206 0.346844 -0.041208 5 C -0.000489 0.006267 0.000391 0.012195 0.027983 0.319158 6 C 0.000072 -0.017290 0.006054 0.002695 -0.003586 -0.027791 7 H 0.508325 -0.000002 0.000250 0.319163 0.000391 0.000001 8 H -0.000002 0.513219 -0.000551 0.000478 -0.000032 -0.000072 9 H 0.000250 -0.000551 0.508330 0.016181 -0.000489 0.000004 10 C 0.319163 0.000478 0.016181 5.350890 -0.039142 -0.000489 11 C 0.000391 -0.000032 -0.000489 -0.039142 5.350913 0.016176 12 H 0.000001 -0.000072 0.000004 -0.000489 0.016176 0.508316 13 H 0.000000 -0.000740 -0.000072 -0.000032 0.000478 -0.000551 14 C 0.006054 0.000000 0.000072 -0.098643 0.507584 0.001884 15 C -0.027794 0.000009 0.001884 0.507570 -0.098639 0.000072 16 H 0.000004 0.000000 0.000001 0.000391 0.319158 0.000250 17 H -0.000072 0.000000 0.000000 0.006267 -0.015231 -0.000002 18 H -0.000551 0.000000 -0.000002 -0.015230 0.006266 0.000000 13 14 15 16 17 18 1 C -0.017287 0.000483 0.000276 0.000072 0.000000 0.000009 2 C 0.006265 0.002695 -0.003588 -0.000489 -0.000032 0.000478 3 C -0.000957 -0.015696 -0.055153 -0.006239 -0.000958 0.001021 4 C 0.001023 -0.055159 -0.015713 -0.041225 0.001024 -0.000957 5 C -0.015233 -0.003588 0.002696 0.016183 0.000478 -0.000032 6 C 0.297935 0.000276 0.000483 0.001884 0.000009 0.000000 7 H 0.000000 0.006054 -0.027794 0.000004 -0.000072 -0.000551 8 H -0.000740 0.000000 0.000009 0.000000 0.000000 0.000000 9 H -0.000072 0.000072 0.001884 0.000001 0.000000 -0.000002 10 C -0.000032 -0.098643 0.507570 0.000391 0.006267 -0.015230 11 C 0.000478 0.507584 -0.098639 0.319158 -0.015231 0.006266 12 H -0.000551 0.001884 0.000072 0.000250 -0.000002 0.000000 13 H 0.513214 0.000009 0.000000 -0.000002 0.000000 0.000000 14 C 0.000009 5.143527 0.481663 -0.027786 0.297936 -0.017285 15 C 0.000000 0.481663 5.143597 0.006055 -0.017292 0.297934 16 H -0.000002 -0.027786 0.006055 0.508341 -0.000551 -0.000072 17 H 0.000000 0.297936 -0.017292 -0.000551 0.513220 -0.000740 18 H 0.000000 -0.017285 0.297934 -0.000072 -0.000740 0.513208 Mulliken atomic charges: 1 1 C -0.224030 2 C -0.390376 3 C 0.348831 4 C 0.348836 5 C -0.390379 6 C -0.224042 7 H 0.224038 8 H 0.215946 9 H 0.224034 10 C -0.390349 11 C -0.390344 12 H 0.224046 13 H 0.215951 14 C -0.224025 15 C -0.224060 16 H 0.224025 17 H 0.215945 18 H 0.215954 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008084 2 C -0.166342 3 C 0.348831 4 C 0.348836 5 C -0.166333 6 C -0.008091 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.166312 11 C -0.166319 12 H 0.000000 13 H 0.000000 14 C -0.008080 15 C -0.008106 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1318.3478 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= -50.2237 YY= -50.2529 ZZ= -64.6925 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8326 YY= 4.8035 ZZ= -9.6361 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0008 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.5737 YYYY= -471.4869 ZZZZ= -74.5133 XXXY= -0.0104 XXXZ= 0.0000 YYYX= -0.0143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -263.8614 XXZZ= -246.0195 YYZZ= -113.9970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0062 N-N= 4.523004890752D+02 E-N=-1.798216557776D+03 KE= 3.831628056228D+02 Symmetry A' KE= 3.725282578624D+02 Symmetry A" KE= 1.063454776039D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11457. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003869674 0.000000000 -0.006521873 2 6 0.000804039 0.000000000 0.009091439 3 6 -0.001602523 0.000000000 0.000905011 4 6 0.001614572 0.000000000 -0.000865924 5 6 0.007533909 0.000000000 0.005105409 6 6 -0.003798475 0.000000000 -0.006547638 7 1 0.006066868 0.000000000 -0.003252872 8 1 0.006348850 0.000000000 0.003740123 9 1 0.005797966 0.000000000 -0.003710982 10 6 -0.007561001 0.000000000 -0.005130776 11 6 -0.000809648 0.000000000 -0.009136210 12 1 -0.006065100 0.000000000 0.003255061 13 1 0.000168150 0.000000000 0.007366254 14 6 0.003839982 0.000000000 0.006560883 15 6 0.003852443 0.000000000 0.006536248 16 1 -0.005798365 0.000000000 0.003711422 17 1 -0.006348285 0.000000000 -0.003738418 18 1 -0.000173709 0.000000000 -0.007367157 ------------------------------------------------------------------- Cartesian Forces: Max 0.009136210 RMS 0.004254351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007369144 RMS 0.002705133 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01528 0.01530 0.01536 0.01765 0.01784 Eigenvalues --- 0.01804 0.01823 0.01912 0.01912 0.01950 Eigenvalues --- 0.01950 0.01984 0.02016 0.02092 0.02111 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22330 0.22788 0.24273 0.24709 0.33824 Eigenvalues --- 0.33824 0.33824 0.33824 0.33855 0.33855 Eigenvalues --- 0.33855 0.33855 0.35114 0.37328 0.37707 Eigenvalues --- 0.38565 0.39275 0.39912 0.40087 0.46076 Eigenvalues --- 0.46297 0.47367 0.474141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.90053720D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01199065 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61981 0.00089 0.00000 0.00213 0.00213 2.62193 R2 2.70949 -0.00372 0.00000 -0.00852 -0.00853 2.70097 R3 2.07576 -0.00737 0.00000 -0.02164 -0.02164 2.05412 R4 2.72399 -0.00734 0.00000 -0.01887 -0.01887 2.70512 R5 2.07628 -0.00688 0.00000 -0.02023 -0.02023 2.05605 R6 2.73169 -0.00375 0.00000 -0.01094 -0.01093 2.72076 R7 2.72399 -0.00734 0.00000 -0.01885 -0.01885 2.70514 R8 2.72390 -0.00732 0.00000 -0.01880 -0.01880 2.70510 R9 2.72407 -0.00736 0.00000 -0.01892 -0.01892 2.70516 R10 2.61982 0.00089 0.00000 0.00212 0.00212 2.62194 R11 2.07627 -0.00688 0.00000 -0.02022 -0.02022 2.05605 R12 2.07576 -0.00737 0.00000 -0.02164 -0.02164 2.05412 R13 2.07628 -0.00688 0.00000 -0.02023 -0.02023 2.05605 R14 2.61974 0.00091 0.00000 0.00217 0.00217 2.62191 R15 2.61972 0.00092 0.00000 0.00218 0.00218 2.62190 R16 2.07628 -0.00688 0.00000 -0.02023 -0.02023 2.05605 R17 2.70961 -0.00375 0.00000 -0.00860 -0.00860 2.70101 R18 2.07576 -0.00737 0.00000 -0.02164 -0.02164 2.05412 R19 2.07576 -0.00737 0.00000 -0.02165 -0.02165 2.05411 A1 2.10168 -0.00095 0.00000 -0.00275 -0.00276 2.09892 A2 2.09933 0.00045 0.00000 0.00120 0.00120 2.10053 A3 2.08217 0.00051 0.00000 0.00156 0.00156 2.08373 A4 2.10682 0.00017 0.00000 0.00056 0.00056 2.10738 A5 2.10531 -0.00033 0.00000 -0.00182 -0.00182 2.10349 A6 2.07106 0.00016 0.00000 0.00126 0.00126 2.07231 A7 2.07464 0.00079 0.00000 0.00222 0.00223 2.07687 A8 2.13377 -0.00156 0.00000 -0.00435 -0.00436 2.12941 A9 2.07477 0.00077 0.00000 0.00212 0.00213 2.07690 A10 2.07477 0.00076 0.00000 0.00212 0.00213 2.07690 A11 2.07459 0.00080 0.00000 0.00226 0.00226 2.07686 A12 2.13382 -0.00156 0.00000 -0.00438 -0.00439 2.12943 A13 2.10680 0.00018 0.00000 0.00058 0.00058 2.10738 A14 2.07108 0.00016 0.00000 0.00124 0.00124 2.07232 A15 2.10531 -0.00034 0.00000 -0.00182 -0.00182 2.10349 A16 2.10165 -0.00095 0.00000 -0.00273 -0.00273 2.09892 A17 2.08222 0.00050 0.00000 0.00152 0.00153 2.08374 A18 2.09932 0.00045 0.00000 0.00121 0.00121 2.10053 A19 2.07101 0.00017 0.00000 0.00127 0.00127 2.07228 A20 2.10684 0.00017 0.00000 0.00055 0.00055 2.10739 A21 2.10533 -0.00033 0.00000 -0.00182 -0.00182 2.10352 A22 2.10687 0.00016 0.00000 0.00052 0.00052 2.10739 A23 2.07101 0.00017 0.00000 0.00128 0.00128 2.07229 A24 2.10530 -0.00033 0.00000 -0.00180 -0.00180 2.10350 A25 2.10169 -0.00095 0.00000 -0.00275 -0.00276 2.09893 A26 2.09933 0.00045 0.00000 0.00120 0.00121 2.10054 A27 2.08217 0.00051 0.00000 0.00155 0.00155 2.08372 A28 2.10161 -0.00094 0.00000 -0.00270 -0.00271 2.09891 A29 2.09940 0.00044 0.00000 0.00116 0.00116 2.10056 A30 2.08217 0.00050 0.00000 0.00154 0.00154 2.08372 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.007369 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.036284 0.001800 NO RMS Displacement 0.011990 0.001200 NO Predicted change in Energy=-9.553736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005660 0.000000 0.005191 2 6 0 0.009464 0.000000 1.392652 3 6 0 1.241774 0.000000 2.121058 4 6 0 2.483375 0.000000 1.392120 5 6 0 2.447916 0.000000 -0.038917 6 6 0 1.238233 0.000000 -0.718435 7 1 0 0.336438 0.000000 4.098630 8 1 0 -0.933855 0.000000 -0.541495 9 1 0 -0.926279 0.000000 1.947775 10 6 0 1.277235 0.000000 3.552116 11 6 0 3.715689 0.000000 2.120557 12 1 0 3.388694 0.000000 -0.585462 13 1 0 1.218750 0.000000 -1.805252 14 6 0 3.719489 0.000000 3.508000 15 6 0 2.486895 0.000000 4.231637 16 1 0 4.651431 0.000000 1.565427 17 1 0 4.658995 0.000000 4.054700 18 1 0 2.506405 0.000000 5.318452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387466 0.000000 3 C 2.450484 1.431490 0.000000 4 C 2.839480 2.473911 1.439765 0.000000 5 C 2.442654 2.827620 2.473918 1.431476 0.000000 6 C 1.429290 2.442654 2.839495 2.450474 1.387472 7 H 4.106782 2.725661 2.174954 3.454640 4.645173 8 H 1.086992 2.151923 3.438393 3.926363 3.418912 9 H 2.154563 1.088015 2.174967 3.454634 3.915627 10 C 3.767968 2.504103 1.431497 2.473935 3.777037 11 C 4.270725 3.777029 2.473915 1.431509 2.504112 12 H 3.434209 3.915626 3.454636 2.174955 1.088014 13 H 2.179286 3.418912 3.926377 3.438381 2.151927 14 C 5.105115 4.270712 2.839485 2.450494 3.767959 15 C 4.900957 3.767957 2.450483 2.839519 4.270732 16 H 4.900768 4.645181 3.454632 2.174971 2.725692 17 H 6.168634 5.357671 3.926368 3.438408 4.652587 18 H 5.872348 4.652593 3.438404 3.926399 5.357688 6 7 8 9 10 6 C 0.000000 7 H 4.900750 0.000000 8 H 2.179283 4.810863 0.000000 9 H 3.434208 2.494120 2.489281 0.000000 10 C 4.270729 1.088015 4.652587 2.725690 0.000000 11 C 3.767979 3.915624 5.357684 4.645183 2.827617 12 H 2.154568 5.590794 4.322772 5.003627 4.645191 13 H 1.086991 5.969447 2.496154 4.322772 5.357687 14 C 4.900957 3.434221 6.168631 4.900761 2.442652 15 C 5.105132 2.154566 5.872335 4.106797 1.387453 16 H 4.106817 5.003627 5.969467 5.590799 3.915626 17 H 5.872344 4.322780 7.239128 5.969457 3.418901 18 H 6.168652 2.489322 6.795172 4.810903 2.151930 11 12 13 14 15 11 C 0.000000 12 H 2.725704 0.000000 13 H 4.652599 2.489286 0.000000 14 C 1.387448 4.106805 5.872337 0.000000 15 C 2.442662 4.900784 6.168648 1.429314 0.000000 16 H 1.088017 2.494158 4.810902 2.154555 3.434224 17 H 2.151914 4.810900 6.795169 1.086992 2.179295 18 H 3.418904 5.969475 7.239144 2.179291 1.086990 16 17 18 16 H 0.000000 17 H 2.489284 0.000000 18 H 4.322769 2.496139 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156933 -2.275315 0.000000 2 6 0 1.621578 -0.967964 0.000000 3 6 0 0.707375 0.133579 0.000000 4 6 0 -0.707384 -0.133594 0.000000 5 6 0 -1.156937 -1.492647 0.000000 6 6 0 -0.247535 -2.540534 0.000000 7 1 0 2.226972 1.689615 0.000000 8 1 0 1.856842 -3.106988 0.000000 9 1 0 2.689764 -0.761192 0.000000 10 6 0 1.156933 1.492653 0.000000 11 6 0 -1.621580 0.967979 0.000000 12 1 0 -2.226968 -1.689646 0.000000 13 1 0 -0.595963 -3.570169 0.000000 14 6 0 -1.156937 2.275312 0.000000 15 6 0 0.247554 2.540534 0.000000 16 1 0 -2.689768 0.761199 0.000000 17 1 0 -1.856833 3.106995 0.000000 18 1 0 0.595956 3.570177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0739092 1.2140239 0.8703026 Standard basis: LANL2DZ (5D, 7F) There are 86 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 282 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.2201214794 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -385.833138024 A.U. after 16 cycles Convg = 0.5046D-09 -V/T = 2.0064 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190095 0.000000000 -0.001100427 2 6 0.000492014 0.000000000 0.001212436 3 6 -0.001035037 0.000000000 0.000610956 4 6 0.001040998 0.000000000 -0.000594792 5 6 0.000811893 0.000000000 0.001007881 6 6 -0.001055119 0.000000000 -0.000372821 7 1 -0.000026208 0.000000000 0.000444821 8 1 -0.000288013 0.000000000 0.000000229 9 1 -0.000399612 0.000000000 -0.000192198 10 6 -0.000824305 0.000000000 -0.001021404 11 6 -0.000495815 0.000000000 -0.001230242 12 1 0.000027920 0.000000000 -0.000443242 13 1 0.000139692 0.000000000 -0.000252155 14 6 -0.000200331 0.000000000 0.001115883 15 6 0.001076306 0.000000000 0.000369432 16 1 0.000399374 0.000000000 0.000193671 17 1 0.000288390 0.000000000 -0.000000854 18 1 -0.000142240 0.000000000 0.000252824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230242 RMS 0.000543541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001264089 RMS 0.000297209 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.85D-01 RLast= 7.31D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01528 0.01530 0.01536 0.01764 0.01784 Eigenvalues --- 0.01804 0.01823 0.01911 0.01911 0.01950 Eigenvalues --- 0.01950 0.01985 0.02016 0.02092 0.02111 Eigenvalues --- 0.15866 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.22000 0.22000 Eigenvalues --- 0.22334 0.22782 0.24273 0.24709 0.33824 Eigenvalues --- 0.33824 0.33824 0.33838 0.33855 0.33855 Eigenvalues --- 0.33855 0.34006 0.36034 0.37317 0.37698 Eigenvalues --- 0.38552 0.38564 0.39912 0.40382 0.46062 Eigenvalues --- 0.46283 0.47416 0.482791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.19634921D-05. Quartic linear search produced a step of -0.02348. Iteration 1 RMS(Cart)= 0.00139804 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62193 0.00107 -0.00005 0.00226 0.00221 2.62414 R2 2.70097 -0.00007 0.00020 -0.00047 -0.00027 2.70070 R3 2.05412 0.00025 0.00051 -0.00007 0.00044 2.05456 R4 2.70512 0.00008 0.00044 -0.00048 -0.00004 2.70509 R5 2.05605 0.00025 0.00048 -0.00003 0.00045 2.05650 R6 2.72076 0.00126 0.00026 0.00277 0.00303 2.72379 R7 2.70514 0.00008 0.00044 -0.00048 -0.00004 2.70510 R8 2.70510 0.00009 0.00044 -0.00045 -0.00001 2.70509 R9 2.70516 0.00007 0.00044 -0.00050 -0.00006 2.70510 R10 2.62194 0.00107 -0.00005 0.00225 0.00220 2.62414 R11 2.05605 0.00025 0.00047 -0.00002 0.00045 2.05650 R12 2.05412 0.00025 0.00051 -0.00007 0.00044 2.05456 R13 2.05605 0.00025 0.00048 -0.00002 0.00045 2.05650 R14 2.62191 0.00108 -0.00005 0.00227 0.00222 2.62412 R15 2.62190 0.00108 -0.00005 0.00228 0.00223 2.62412 R16 2.05605 0.00024 0.00048 -0.00003 0.00045 2.05650 R17 2.70101 -0.00008 0.00020 -0.00049 -0.00029 2.70072 R18 2.05412 0.00025 0.00051 -0.00007 0.00044 2.05456 R19 2.05411 0.00025 0.00051 -0.00006 0.00044 2.05456 A1 2.09892 -0.00001 0.00006 -0.00016 -0.00010 2.09883 A2 2.10053 -0.00014 -0.00003 -0.00083 -0.00085 2.09967 A3 2.08373 0.00015 -0.00004 0.00099 0.00095 2.08469 A4 2.10738 0.00010 -0.00001 0.00045 0.00043 2.10782 A5 2.10349 -0.00043 0.00004 -0.00260 -0.00256 2.10093 A6 2.07231 0.00033 -0.00003 0.00216 0.00213 2.07444 A7 2.07687 -0.00009 -0.00005 -0.00028 -0.00033 2.07654 A8 2.12941 0.00017 0.00010 0.00055 0.00065 2.13006 A9 2.07690 -0.00008 -0.00005 -0.00027 -0.00032 2.07658 A10 2.07690 -0.00008 -0.00005 -0.00027 -0.00032 2.07658 A11 2.07686 -0.00008 -0.00005 -0.00027 -0.00032 2.07654 A12 2.12943 0.00017 0.00010 0.00053 0.00064 2.13007 A13 2.10738 0.00010 -0.00001 0.00045 0.00043 2.10781 A14 2.07232 0.00033 -0.00003 0.00215 0.00212 2.07443 A15 2.10349 -0.00043 0.00004 -0.00259 -0.00255 2.10094 A16 2.09892 -0.00002 0.00006 -0.00018 -0.00012 2.09880 A17 2.08374 0.00016 -0.00004 0.00101 0.00097 2.08471 A18 2.10053 -0.00014 -0.00003 -0.00083 -0.00085 2.09967 A19 2.07228 0.00033 -0.00003 0.00216 0.00213 2.07442 A20 2.10739 0.00010 -0.00001 0.00044 0.00042 2.10781 A21 2.10352 -0.00043 0.00004 -0.00260 -0.00256 2.10096 A22 2.10739 0.00010 -0.00001 0.00044 0.00042 2.10782 A23 2.07229 0.00033 -0.00003 0.00217 0.00214 2.07443 A24 2.10350 -0.00043 0.00004 -0.00261 -0.00256 2.10094 A25 2.09893 -0.00001 0.00006 -0.00016 -0.00010 2.09883 A26 2.10054 -0.00014 -0.00003 -0.00083 -0.00086 2.09968 A27 2.08372 0.00015 -0.00004 0.00099 0.00096 2.08468 A28 2.09891 -0.00002 0.00006 -0.00018 -0.00011 2.09880 A29 2.10056 -0.00014 -0.00003 -0.00085 -0.00087 2.09969 A30 2.08372 0.00016 -0.00004 0.00102 0.00099 2.08470 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001264 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.005318 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-1.154084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005074 0.000000 0.004043 2 6 0 0.009030 0.000000 1.392672 3 6 0 1.241084 0.000000 2.121472 4 6 0 2.484063 0.000000 1.391717 5 6 0 2.448142 0.000000 -0.039301 6 6 0 1.237520 0.000000 -0.719523 7 1 0 0.337346 0.000000 4.101444 8 1 0 -0.935167 0.000000 -0.541855 9 1 0 -0.928277 0.000000 1.945618 10 6 0 1.277005 0.000000 3.552500 11 6 0 3.716119 0.000000 2.120527 12 1 0 3.387792 0.000000 -0.588260 13 1 0 1.219081 0.000000 -1.806592 14 6 0 3.720073 0.000000 3.509149 15 6 0 2.487619 0.000000 4.232719 16 1 0 4.653424 0.000000 1.567576 17 1 0 4.660308 0.000000 4.055057 18 1 0 2.506072 0.000000 5.319788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 C 2.451780 1.431470 0.000000 4 C 2.840955 2.475033 1.441367 0.000000 5 C 2.443452 2.828395 2.475062 1.431470 0.000000 6 C 1.429150 2.443472 2.840997 2.451776 1.388635 7 H 4.110851 2.728596 2.176472 3.457023 4.647712 8 H 1.087225 2.152651 3.439387 3.928083 3.420430 9 H 2.154265 1.088253 2.176477 3.457003 3.916645 10 C 3.769529 2.504519 1.431478 2.475069 3.777909 11 C 4.272161 3.777867 2.475035 1.431477 2.504521 12 H 3.434182 3.916647 3.457023 2.176474 1.088254 13 H 2.179957 3.420456 3.928126 3.439384 2.152652 14 C 5.107541 4.272155 2.840956 2.451782 3.769523 15 C 4.903543 3.769518 2.451778 2.841004 4.272203 16 H 4.904262 4.647685 3.457002 2.176477 2.728611 17 H 6.171055 5.359354 3.928084 3.439393 4.653756 18 H 5.874703 4.653757 3.439392 3.928133 5.359403 6 7 8 9 10 6 C 0.000000 7 H 4.904287 0.000000 8 H 2.179939 4.814511 0.000000 9 H 3.434189 2.499877 2.487483 0.000000 10 C 4.272205 1.088255 4.653756 2.728614 0.000000 11 C 3.769528 3.916649 5.359360 4.647688 2.828395 12 H 2.154275 5.594510 4.323208 5.004897 4.647721 13 H 1.087226 5.973470 2.498068 4.323220 5.359405 14 C 4.903543 3.434188 6.171053 4.904261 2.443452 15 C 5.107587 2.154276 5.874694 4.110861 1.388627 16 H 4.110866 5.004899 5.973445 5.594488 3.916647 17 H 5.874699 4.323211 7.241612 5.973443 3.420425 18 H 6.171102 2.487515 6.797131 4.814538 2.152653 11 12 13 14 15 11 C 0.000000 12 H 2.728613 0.000000 13 H 4.653759 2.487497 0.000000 14 C 1.388627 4.110860 5.874697 0.000000 15 C 2.443475 4.904300 6.171100 1.429159 0.000000 16 H 1.088253 2.499890 4.814532 2.154263 3.434196 17 H 2.152649 4.814529 6.797130 1.087225 2.179941 18 H 3.420451 5.973480 7.241660 2.179957 1.087226 16 17 18 16 H 0.000000 17 H 2.487490 0.000000 18 H 4.323219 2.498056 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451772 0.714535 0.000000 2 6 0 1.252267 1.414174 0.000000 3 6 0 0.000000 0.720682 0.000000 4 6 0 0.000004 -0.720685 0.000000 5 6 0 1.252248 -1.414221 0.000000 6 6 0 2.451772 -0.714615 0.000000 7 1 0 -1.249900 2.502473 0.000000 8 1 0 3.398571 1.248980 0.000000 9 1 0 1.249978 2.502424 0.000000 10 6 0 -1.252251 1.414221 0.000000 11 6 0 -1.252273 -1.414175 0.000000 12 1 0 1.249913 -2.502473 0.000000 13 1 0 3.398556 -1.249087 0.000000 14 6 0 -2.451770 -0.714538 0.000000 15 6 0 -2.451770 0.714622 0.000000 16 1 0 -1.249977 -2.502426 0.000000 17 1 0 -3.398574 -1.248974 0.000000 18 1 0 -3.398561 1.249082 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0720820 1.2129028 0.8695799 Standard basis: LANL2DZ (5D, 7F) There are 86 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 282 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.0414996489 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -385.833146949 A.U. after 15 cycles Convg = 0.2975D-09 -V/T = 2.0064 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243570 0.000000000 -0.000261245 2 6 0.000281737 0.000000000 0.000246765 3 6 -0.000402098 0.000000000 0.000231770 4 6 0.000404761 0.000000000 -0.000225622 5 6 0.000078285 0.000000000 0.000367509 6 6 -0.000343067 0.000000000 0.000091574 7 1 -0.000012799 0.000000000 0.000137110 8 1 -0.000116492 0.000000000 0.000034280 9 1 -0.000126535 0.000000000 -0.000053476 10 6 -0.000083487 0.000000000 -0.000373720 11 6 -0.000283927 0.000000000 -0.000254155 12 1 0.000013571 0.000000000 -0.000136144 13 1 0.000084628 0.000000000 -0.000083897 14 6 -0.000247461 0.000000000 0.000268015 15 6 0.000351609 0.000000000 -0.000092200 16 1 0.000126702 0.000000000 0.000054218 17 1 0.000116800 0.000000000 -0.000034842 18 1 -0.000085796 0.000000000 0.000084061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404761 RMS 0.000175123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295384 RMS 0.000077340 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.73D-01 RLast= 9.14D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01528 0.01530 0.01536 0.01764 0.01783 Eigenvalues --- 0.01804 0.01823 0.01910 0.01910 0.01950 Eigenvalues --- 0.01950 0.01985 0.02016 0.02092 0.02111 Eigenvalues --- 0.12438 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.22000 0.22000 Eigenvalues --- 0.22334 0.22605 0.24273 0.24709 0.33688 Eigenvalues --- 0.33824 0.33824 0.33824 0.33847 0.33855 Eigenvalues --- 0.33855 0.33855 0.34178 0.37175 0.37318 Eigenvalues --- 0.37699 0.38556 0.39912 0.40547 0.46062 Eigenvalues --- 0.46284 0.47417 0.509501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.02337664D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00053351 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 0.00013 0.00000 0.00049 0.00049 2.62463 R2 2.70070 -0.00018 0.00000 -0.00065 -0.00065 2.70005 R3 2.05456 0.00008 0.00000 0.00025 0.00025 2.05481 R4 2.70509 -0.00014 0.00000 -0.00056 -0.00056 2.70452 R5 2.05650 0.00008 0.00000 0.00025 0.00025 2.05675 R6 2.72379 0.00030 0.00000 0.00115 0.00115 2.72494 R7 2.70510 -0.00015 0.00000 -0.00058 -0.00058 2.70452 R8 2.70509 -0.00014 0.00000 -0.00057 -0.00057 2.70452 R9 2.70510 -0.00015 0.00000 -0.00057 -0.00057 2.70453 R10 2.62414 0.00013 0.00000 0.00050 0.00050 2.62464 R11 2.05650 0.00008 0.00000 0.00024 0.00024 2.05675 R12 2.05456 0.00008 0.00000 0.00024 0.00024 2.05480 R13 2.05650 0.00008 0.00000 0.00024 0.00024 2.05675 R14 2.62412 0.00014 0.00000 0.00051 0.00051 2.62463 R15 2.62412 0.00014 0.00000 0.00050 0.00050 2.62463 R16 2.05650 0.00008 0.00000 0.00025 0.00025 2.05675 R17 2.70072 -0.00018 0.00000 -0.00067 -0.00067 2.70005 R18 2.05456 0.00008 0.00000 0.00025 0.00025 2.05481 R19 2.05456 0.00008 0.00000 0.00025 0.00025 2.05480 A1 2.09883 0.00000 0.00000 -0.00004 -0.00004 2.09878 A2 2.09967 -0.00009 0.00000 -0.00078 -0.00078 2.09890 A3 2.08469 0.00009 0.00000 0.00082 0.00082 2.08551 A4 2.10782 0.00003 0.00000 0.00021 0.00021 2.10802 A5 2.10093 -0.00013 0.00000 -0.00118 -0.00118 2.09975 A6 2.07444 0.00010 0.00000 0.00097 0.00097 2.07541 A7 2.07654 -0.00003 0.00000 -0.00016 -0.00016 2.07638 A8 2.13006 0.00007 0.00000 0.00037 0.00037 2.13043 A9 2.07658 -0.00004 0.00000 -0.00021 -0.00021 2.07637 A10 2.07658 -0.00004 0.00000 -0.00021 -0.00021 2.07637 A11 2.07654 -0.00003 0.00000 -0.00016 -0.00016 2.07638 A12 2.13007 0.00007 0.00000 0.00037 0.00037 2.13043 A13 2.10781 0.00003 0.00000 0.00022 0.00022 2.10803 A14 2.07443 0.00010 0.00000 0.00097 0.00097 2.07540 A15 2.10094 -0.00013 0.00000 -0.00119 -0.00119 2.09976 A16 2.09880 0.00001 0.00000 -0.00001 -0.00001 2.09879 A17 2.08471 0.00008 0.00000 0.00079 0.00079 2.08550 A18 2.09967 -0.00009 0.00000 -0.00078 -0.00078 2.09890 A19 2.07442 0.00010 0.00000 0.00098 0.00098 2.07540 A20 2.10781 0.00003 0.00000 0.00021 0.00021 2.10803 A21 2.10096 -0.00013 0.00000 -0.00119 -0.00119 2.09976 A22 2.10782 0.00003 0.00000 0.00021 0.00021 2.10802 A23 2.07443 0.00010 0.00000 0.00098 0.00098 2.07541 A24 2.10094 -0.00013 0.00000 -0.00118 -0.00118 2.09975 A25 2.09883 0.00000 0.00000 -0.00005 -0.00005 2.09878 A26 2.09968 -0.00009 0.00000 -0.00078 -0.00078 2.09890 A27 2.08468 0.00009 0.00000 0.00083 0.00083 2.08550 A28 2.09880 0.00001 0.00000 -0.00001 -0.00001 2.09879 A29 2.09969 -0.00009 0.00000 -0.00079 -0.00079 2.09890 A30 2.08470 0.00009 0.00000 0.00080 0.00080 2.08550 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000295 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001879 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.511691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005155 0.000000 0.003854 2 6 0 0.009149 0.000000 1.392743 3 6 0 1.240813 0.000000 2.121616 4 6 0 2.484332 0.000000 1.391579 5 6 0 2.448148 0.000000 -0.039133 6 6 0 1.237315 0.000000 -0.719516 7 1 0 0.337871 0.000000 4.102438 8 1 0 -0.935638 0.000000 -0.541355 9 1 0 -0.928909 0.000000 1.944676 10 6 0 1.276998 0.000000 3.552329 11 6 0 3.715998 0.000000 2.120452 12 1 0 3.387273 0.000000 -0.589245 13 1 0 1.219747 0.000000 -1.806730 14 6 0 3.719991 0.000000 3.509340 15 6 0 2.487830 0.000000 4.232711 16 1 0 4.654054 0.000000 1.568517 17 1 0 4.660782 0.000000 4.054552 18 1 0 2.505401 0.000000 5.319924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388895 0.000000 3 C 2.451891 1.431172 0.000000 4 C 2.841144 2.475183 1.441975 0.000000 5 C 2.443371 2.828248 2.475176 1.431169 0.000000 6 C 1.428805 2.443365 2.841135 2.451892 1.388898 7 H 4.112067 2.729562 2.176916 3.457753 4.648213 8 H 1.087357 2.152524 3.439238 3.928413 3.420853 9 H 2.153895 1.088385 2.176925 3.457763 3.916632 10 C 3.769518 2.504247 1.431171 2.475177 3.777591 11 C 4.272042 3.777604 2.475185 1.431173 2.504247 12 H 3.433728 3.916631 3.457753 2.176916 1.088384 13 H 2.180240 3.420844 3.928402 3.439237 2.152525 14 C 5.107685 4.272041 2.841144 2.451891 3.769516 15 C 4.903765 3.769519 2.451891 2.841135 4.272029 16 H 4.905143 4.648229 3.457763 2.176924 2.729572 17 H 6.171145 5.359377 3.928413 3.439239 4.653387 18 H 5.874677 4.653389 3.439238 3.928402 5.359363 6 7 8 9 10 6 C 0.000000 7 H 4.905125 0.000000 8 H 2.180245 4.815251 0.000000 9 H 3.433722 2.502133 2.486040 0.000000 10 C 4.272030 1.088384 4.653387 2.729574 0.000000 11 C 3.769521 3.916632 5.359378 4.648231 2.828249 12 H 2.153901 5.595600 4.323177 5.005015 4.648214 13 H 1.087355 5.974611 2.499372 4.323166 5.359365 14 C 4.903765 3.433730 6.171144 4.905144 2.443371 15 C 5.107675 2.153902 5.874678 4.112081 1.388896 16 H 4.112080 5.005016 5.974631 5.595620 3.916633 17 H 5.874679 4.323177 7.241705 5.974632 3.420852 18 H 6.171133 2.486052 6.796716 4.815266 2.152525 11 12 13 14 15 11 C 0.000000 12 H 2.729563 0.000000 13 H 4.653388 2.486048 0.000000 14 C 1.388894 4.112068 5.874676 0.000000 15 C 2.443365 4.905125 6.171132 1.428806 0.000000 16 H 1.088385 2.502133 4.815262 2.153896 3.433723 17 H 2.152524 4.815254 6.796716 1.087357 2.180244 18 H 3.420843 5.974611 7.241692 2.180239 1.087355 16 17 18 16 H 0.000000 17 H 2.486044 0.000000 18 H 4.323166 2.499367 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714402 -2.451885 0.000000 2 6 0 1.414124 -1.252127 0.000000 3 6 0 0.720988 -0.000003 0.000000 4 6 0 -0.720988 0.000003 0.000000 5 6 0 -1.414124 -1.252119 0.000000 6 6 0 -0.714402 -2.451880 0.000000 7 1 0 2.502507 1.251056 0.000000 8 1 0 1.249686 -3.398361 0.000000 9 1 0 2.502508 -1.251077 0.000000 10 6 0 1.414124 1.252120 0.000000 11 6 0 -1.414125 1.252128 0.000000 12 1 0 -2.502507 -1.251058 0.000000 13 1 0 -1.249687 -3.398354 0.000000 14 6 0 -0.714403 2.451885 0.000000 15 6 0 0.714403 2.451879 0.000000 16 1 0 -2.502509 1.251075 0.000000 17 1 0 -1.249683 3.398362 0.000000 18 1 0 1.249684 3.398355 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0721498 1.2128579 0.8695623 Standard basis: LANL2DZ (5D, 7F) There are 86 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 282 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.0355206492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -385.833148504 A.U. after 14 cycles Convg = 0.4745D-09 -V/T = 2.0064 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 16957 LenC2= 2182 LenP2D= 11473. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020700 0.000000000 -0.000021967 2 6 0.000002138 0.000000000 -0.000026630 3 6 -0.000042853 0.000000000 0.000025733 4 6 0.000043412 0.000000000 -0.000024945 5 6 -0.000025947 0.000000000 -0.000013000 6 6 -0.000027732 0.000000000 0.000007279 7 1 0.000003325 0.000000000 -0.000008412 8 1 -0.000000652 0.000000000 0.000016715 9 1 0.000010385 0.000000000 0.000002219 10 6 0.000025202 0.000000000 0.000011793 11 6 -0.000002805 0.000000000 0.000025571 12 1 -0.000003196 0.000000000 0.000008668 13 1 0.000015440 0.000000000 0.000006507 14 6 -0.000021192 0.000000000 0.000023091 15 6 0.000028897 0.000000000 -0.000007086 16 1 -0.000010231 0.000000000 -0.000002033 17 1 0.000000789 0.000000000 -0.000016972 18 1 -0.000015678 0.000000000 -0.000006533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043412 RMS 0.000015590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023168 RMS 0.000008470 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.03D+00 RLast= 4.48D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01528 0.01530 0.01536 0.01764 0.01783 Eigenvalues --- 0.01804 0.01823 0.01910 0.01910 0.01949 Eigenvalues --- 0.01949 0.01985 0.02016 0.02092 0.02111 Eigenvalues --- 0.11986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16313 0.22000 0.22001 Eigenvalues --- 0.22334 0.22384 0.24274 0.24708 0.33236 Eigenvalues --- 0.33824 0.33824 0.33824 0.33839 0.33855 Eigenvalues --- 0.33855 0.33855 0.34888 0.37317 0.37459 Eigenvalues --- 0.37702 0.38556 0.39912 0.40404 0.46062 Eigenvalues --- 0.46286 0.47416 0.508461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.85751732D-08. Quartic linear search produced a step of 0.03452. Iteration 1 RMS(Cart)= 0.00005299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62463 -0.00001 0.00002 -0.00001 0.00000 2.62464 R2 2.70005 -0.00002 -0.00002 -0.00005 -0.00007 2.69998 R3 2.05481 -0.00001 0.00001 -0.00003 -0.00002 2.05479 R4 2.70452 0.00000 -0.00002 0.00001 -0.00001 2.70451 R5 2.05675 -0.00001 0.00001 -0.00003 -0.00002 2.05673 R6 2.72494 0.00001 0.00004 0.00002 0.00006 2.72500 R7 2.70452 0.00000 -0.00002 0.00002 0.00000 2.70452 R8 2.70452 0.00000 -0.00002 0.00002 0.00000 2.70452 R9 2.70453 0.00000 -0.00002 0.00001 -0.00001 2.70451 R10 2.62464 -0.00001 0.00002 -0.00002 0.00000 2.62463 R11 2.05675 -0.00001 0.00001 -0.00003 -0.00002 2.05673 R12 2.05480 -0.00001 0.00001 -0.00003 -0.00002 2.05479 R13 2.05675 -0.00001 0.00001 -0.00003 -0.00002 2.05673 R14 2.62463 -0.00001 0.00002 -0.00002 0.00000 2.62463 R15 2.62463 0.00000 0.00002 -0.00001 0.00001 2.62464 R16 2.05675 -0.00001 0.00001 -0.00003 -0.00002 2.05673 R17 2.70005 -0.00002 -0.00002 -0.00005 -0.00007 2.69998 R18 2.05481 -0.00001 0.00001 -0.00003 -0.00002 2.05479 R19 2.05480 -0.00001 0.00001 -0.00003 -0.00002 2.05479 A1 2.09878 0.00000 0.00000 -0.00002 -0.00002 2.09877 A2 2.09890 -0.00001 -0.00003 -0.00008 -0.00010 2.09879 A3 2.08551 0.00002 0.00003 0.00009 0.00012 2.08563 A4 2.10802 0.00001 0.00001 0.00006 0.00007 2.10809 A5 2.09975 0.00000 -0.00004 0.00003 -0.00001 2.09974 A6 2.07541 -0.00001 0.00003 -0.00009 -0.00006 2.07535 A7 2.07638 -0.00001 -0.00001 -0.00004 -0.00005 2.07633 A8 2.13043 0.00002 0.00001 0.00008 0.00009 2.13053 A9 2.07637 -0.00001 -0.00001 -0.00003 -0.00004 2.07633 A10 2.07637 -0.00001 -0.00001 -0.00003 -0.00004 2.07633 A11 2.07638 -0.00001 -0.00001 -0.00004 -0.00005 2.07633 A12 2.13043 0.00002 0.00001 0.00008 0.00009 2.13053 A13 2.10803 0.00001 0.00001 0.00006 0.00007 2.10809 A14 2.07540 -0.00001 0.00003 -0.00008 -0.00005 2.07535 A15 2.09976 0.00000 -0.00004 0.00002 -0.00002 2.09974 A16 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09876 A17 2.08550 0.00002 0.00003 0.00010 0.00013 2.08563 A18 2.09890 -0.00001 -0.00003 -0.00008 -0.00010 2.09879 A19 2.07540 -0.00001 0.00003 -0.00008 -0.00005 2.07535 A20 2.10803 0.00001 0.00001 0.00006 0.00007 2.10809 A21 2.09976 0.00000 -0.00004 0.00002 -0.00002 2.09974 A22 2.10802 0.00001 0.00001 0.00006 0.00007 2.10809 A23 2.07541 -0.00001 0.00003 -0.00009 -0.00006 2.07535 A24 2.09975 0.00000 -0.00004 0.00003 -0.00001 2.09974 A25 2.09878 0.00000 0.00000 -0.00002 -0.00002 2.09877 A26 2.09890 -0.00001 -0.00003 -0.00008 -0.00010 2.09879 A27 2.08550 0.00002 0.00003 0.00009 0.00012 2.08563 A28 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09876 A29 2.09890 -0.00001 -0.00003 -0.00008 -0.00010 2.09879 A30 2.08550 0.00002 0.00003 0.00010 0.00013 2.08563 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.597233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4288 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4312 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.442 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4312 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4312 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4312 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3889 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0884 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3889 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3889 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4288 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0874 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2514 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.2579 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.4907 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7809 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.3069 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.9122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9678 -DE/DX = 0.0 ! ! A8 A(2,3,10) 122.0649 -DE/DX = 0.0 ! ! A9 A(4,3,10) 118.9673 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9673 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.9678 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.0649 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.781 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.9117 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3073 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2517 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.4904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.2579 -DE/DX = 0.0 ! ! A19 A(3,10,7) 118.9116 -DE/DX = 0.0 ! ! A20 A(3,10,15) 120.7809 -DE/DX = 0.0 ! ! A21 A(7,10,15) 120.3075 -DE/DX = 0.0 ! ! A22 A(4,11,14) 120.7809 -DE/DX = 0.0 ! ! A23 A(4,11,16) 118.9121 -DE/DX = 0.0 ! ! A24 A(14,11,16) 120.307 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.2514 -DE/DX = 0.0 ! ! A26 A(11,14,17) 120.2581 -DE/DX = 0.0 ! ! A27 A(15,14,17) 119.4905 -DE/DX = 0.0 ! ! A28 A(10,15,14) 120.2517 -DE/DX = 0.0 ! ! A29 A(10,15,18) 120.2581 -DE/DX = 0.0 ! ! A30 A(14,15,18) 119.4902 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 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(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 180.0 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 180.0 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D33 D(3,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(3,10,15,18) 180.0 -DE/DX = 0.0 ! ! D35 D(7,10,15,14) 180.0 -DE/DX = 0.0 ! ! D36 D(7,10,15,18) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) 0.0 -DE/DX = 0.0 ! ! D38 D(4,11,14,17) 180.0 -DE/DX = 0.0 ! ! D39 D(16,11,14,15) 180.0 -DE/DX = 0.0 ! ! D40 D(16,11,14,17) 0.0 -DE/DX = 0.0 ! ! D41 D(11,14,15,10) 0.0 -DE/DX = 0.0 ! ! D42 D(11,14,15,18) 180.0 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D44 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005155 0.000000 0.003854 2 6 0 0.009149 0.000000 1.392743 3 6 0 1.240813 0.000000 2.121616 4 6 0 2.484332 0.000000 1.391579 5 6 0 2.448148 0.000000 -0.039133 6 6 0 1.237315 0.000000 -0.719516 7 1 0 0.337871 0.000000 4.102438 8 1 0 -0.935638 0.000000 -0.541355 9 1 0 -0.928909 0.000000 1.944676 10 6 0 1.276998 0.000000 3.552329 11 6 0 3.715998 0.000000 2.120452 12 1 0 3.387273 0.000000 -0.589245 13 1 0 1.219747 0.000000 -1.806730 14 6 0 3.719991 0.000000 3.509340 15 6 0 2.487830 0.000000 4.232711 16 1 0 4.654054 0.000000 1.568517 17 1 0 4.660782 0.000000 4.054552 18 1 0 2.505401 0.000000 5.319924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388895 0.000000 3 C 2.451891 1.431172 0.000000 4 C 2.841144 2.475183 1.441975 0.000000 5 C 2.443371 2.828248 2.475176 1.431169 0.000000 6 C 1.428805 2.443365 2.841135 2.451892 1.388898 7 H 4.112067 2.729562 2.176916 3.457753 4.648213 8 H 1.087357 2.152524 3.439238 3.928413 3.420853 9 H 2.153895 1.088385 2.176925 3.457763 3.916632 10 C 3.769518 2.504247 1.431171 2.475177 3.777591 11 C 4.272042 3.777604 2.475185 1.431173 2.504247 12 H 3.433728 3.916631 3.457753 2.176916 1.088384 13 H 2.180240 3.420844 3.928402 3.439237 2.152525 14 C 5.107685 4.272041 2.841144 2.451891 3.769516 15 C 4.903765 3.769519 2.451891 2.841135 4.272029 16 H 4.905143 4.648229 3.457763 2.176924 2.729572 17 H 6.171145 5.359377 3.928413 3.439239 4.653387 18 H 5.874677 4.653389 3.439238 3.928402 5.359363 6 7 8 9 10 6 C 0.000000 7 H 4.905125 0.000000 8 H 2.180245 4.815251 0.000000 9 H 3.433722 2.502133 2.486040 0.000000 10 C 4.272030 1.088384 4.653387 2.729574 0.000000 11 C 3.769521 3.916632 5.359378 4.648231 2.828249 12 H 2.153901 5.595600 4.323177 5.005015 4.648214 13 H 1.087355 5.974611 2.499372 4.323166 5.359365 14 C 4.903765 3.433730 6.171144 4.905144 2.443371 15 C 5.107675 2.153902 5.874678 4.112081 1.388896 16 H 4.112080 5.005016 5.974631 5.595620 3.916633 17 H 5.874679 4.323177 7.241705 5.974632 3.420852 18 H 6.171133 2.486052 6.796716 4.815266 2.152525 11 12 13 14 15 11 C 0.000000 12 H 2.729563 0.000000 13 H 4.653388 2.486048 0.000000 14 C 1.388894 4.112068 5.874676 0.000000 15 C 2.443365 4.905125 6.171132 1.428806 0.000000 16 H 1.088385 2.502133 4.815262 2.153896 3.433723 17 H 2.152524 4.815254 6.796716 1.087357 2.180244 18 H 3.420843 5.974611 7.241692 2.180239 1.087355 16 17 18 16 H 0.000000 17 H 2.486044 0.000000 18 H 4.323166 2.499367 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714402 -2.451885 0.000000 2 6 0 1.414124 -1.252127 0.000000 3 6 0 0.720988 -0.000003 0.000000 4 6 0 -0.720988 0.000003 0.000000 5 6 0 -1.414124 -1.252119 0.000000 6 6 0 -0.714402 -2.451880 0.000000 7 1 0 2.502507 1.251056 0.000000 8 1 0 1.249686 -3.398361 0.000000 9 1 0 2.502508 -1.251077 0.000000 10 6 0 1.414124 1.252120 0.000000 11 6 0 -1.414125 1.252128 0.000000 12 1 0 -2.502507 -1.251058 0.000000 13 1 0 -1.249687 -3.398354 0.000000 14 6 0 -0.714403 2.451885 0.000000 15 6 0 0.714403 2.451879 0.000000 16 1 0 -2.502509 1.251075 0.000000 17 1 0 -1.249683 3.398362 0.000000 18 1 0 1.249684 3.398355 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0721498 1.2128579 0.8695623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20882 -10.20843 -10.20026 -10.20024 -10.19986 Alpha occ. eigenvalues -- -10.19986 -10.19891 -10.19889 -10.19888 -10.19888 Alpha occ. eigenvalues -- -0.87482 -0.82261 -0.77625 -0.74375 -0.72253 Alpha occ. eigenvalues -- -0.62888 -0.61469 -0.59947 -0.51719 -0.51487 Alpha occ. eigenvalues -- -0.49627 -0.45247 -0.44416 -0.42276 -0.42043 Alpha occ. eigenvalues -- -0.40486 -0.39075 -0.37335 -0.34307 -0.33518 Alpha occ. eigenvalues -- -0.32787 -0.28825 -0.24759 -0.21984 Alpha virt. eigenvalues -- -0.04484 -0.01546 0.01958 0.08653 0.13211 Alpha virt. eigenvalues -- 0.14409 0.14738 0.15711 0.15801 0.15922 Alpha virt. eigenvalues -- 0.17093 0.17362 0.21155 0.22778 0.23633 Alpha virt. eigenvalues -- 0.25358 0.26127 0.27197 0.29138 0.29141 Alpha virt. eigenvalues -- 0.30211 0.32570 0.33589 0.36763 0.37018 Alpha virt. eigenvalues -- 0.37861 0.38620 0.38860 0.39030 0.40443 Alpha virt. eigenvalues -- 0.40581 0.41760 0.42701 0.43609 0.44802 Alpha virt. eigenvalues -- 0.45076 0.45786 0.46445 0.48123 0.49513 Alpha virt. eigenvalues -- 0.51104 0.52076 0.55360 0.57610 0.60915 Alpha virt. eigenvalues -- 0.62378 0.63927 0.66439 0.68778 0.69423 Alpha virt. eigenvalues -- 0.76807 0.77398 0.79738 0.80918 0.85292 Alpha virt. eigenvalues -- 1.06011 1.06576 1.10839 1.11988 1.14645 Alpha virt. eigenvalues -- 1.16134 1.16853 1.19944 1.22775 1.24275 Alpha virt. eigenvalues -- 1.25092 1.30854 1.42392 1.47145 1.52173 Alpha virt. eigenvalues -- 1.62012 1.62931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152972 0.505555 -0.057065 -0.014666 -0.100496 0.484901 2 C 0.505555 5.355626 0.344945 -0.041179 -0.039345 -0.100497 3 C -0.057065 0.344945 4.764827 0.510761 -0.041180 -0.014666 4 C -0.014666 -0.041179 0.510761 4.764827 0.344942 -0.057066 5 C -0.100496 -0.039345 -0.041180 0.344942 5.355630 0.505556 6 C 0.484901 -0.100497 -0.014666 -0.057066 0.505556 5.152974 7 H 0.001968 0.016870 -0.040004 -0.006805 -0.000522 0.000074 8 H 0.297631 -0.013848 0.000968 -0.001137 0.006388 -0.017551 9 H -0.028373 0.319104 -0.040003 -0.006805 0.000392 0.006204 10 C -0.004283 0.030265 0.344942 -0.041181 0.012498 0.002898 11 C 0.002898 0.012497 -0.041180 0.344945 0.030265 -0.004282 12 H 0.006204 0.000392 -0.006805 -0.040003 0.319104 -0.028373 13 H -0.017551 0.006388 -0.001137 0.000968 -0.013848 0.297630 14 C 0.000520 0.002898 -0.014666 -0.057065 -0.004283 0.000256 15 C 0.000256 -0.004282 -0.057066 -0.014666 0.002898 0.000520 16 H 0.000074 -0.000522 -0.006805 -0.040004 0.016870 0.001968 17 H -0.000001 -0.000038 -0.001137 0.000968 0.000547 0.000010 18 H 0.000010 0.000547 0.000968 -0.001137 -0.000038 -0.000001 7 8 9 10 11 12 1 C 0.001968 0.297631 -0.028373 -0.004283 0.002898 0.006204 2 C 0.016870 -0.013848 0.319104 0.030265 0.012497 0.000392 3 C -0.040004 0.000968 -0.040003 0.344942 -0.041180 -0.006805 4 C -0.006805 -0.001137 -0.006805 -0.041181 0.344945 -0.040003 5 C -0.000522 0.006388 0.000392 0.012498 0.030265 0.319104 6 C 0.000074 -0.017551 0.006204 0.002898 -0.004282 -0.028373 7 H 0.503077 -0.000002 0.000160 0.319104 0.000392 0.000002 8 H -0.000002 0.507315 -0.000302 0.000547 -0.000038 -0.000074 9 H 0.000160 -0.000302 0.503077 0.016870 -0.000522 0.000004 10 C 0.319104 0.000547 0.016870 5.355629 -0.039345 -0.000522 11 C 0.000392 -0.000038 -0.000522 -0.039345 5.355625 0.016870 12 H 0.000002 -0.000074 0.000004 -0.000522 0.016870 0.503077 13 H 0.000000 -0.000464 -0.000074 -0.000038 0.000547 -0.000302 14 C 0.006204 -0.000001 0.000074 -0.100496 0.505556 0.001968 15 C -0.028373 0.000010 0.001968 0.505556 -0.100497 0.000074 16 H 0.000004 0.000000 0.000002 0.000392 0.319104 0.000160 17 H -0.000074 0.000000 0.000000 0.006388 -0.013848 -0.000002 18 H -0.000302 0.000000 -0.000002 -0.013848 0.006388 0.000000 13 14 15 16 17 18 1 C -0.017551 0.000520 0.000256 0.000074 -0.000001 0.000010 2 C 0.006388 0.002898 -0.004282 -0.000522 -0.000038 0.000547 3 C -0.001137 -0.014666 -0.057066 -0.006805 -0.001137 0.000968 4 C 0.000968 -0.057065 -0.014666 -0.040004 0.000968 -0.001137 5 C -0.013848 -0.004283 0.002898 0.016870 0.000547 -0.000038 6 C 0.297630 0.000256 0.000520 0.001968 0.000010 -0.000001 7 H 0.000000 0.006204 -0.028373 0.000004 -0.000074 -0.000302 8 H -0.000464 -0.000001 0.000010 0.000000 0.000000 0.000000 9 H -0.000074 0.000074 0.001968 0.000002 0.000000 -0.000002 10 C -0.000038 -0.100496 0.505556 0.000392 0.006388 -0.013848 11 C 0.000547 0.505556 -0.100497 0.319104 -0.013848 0.006388 12 H -0.000302 0.001968 0.000074 0.000160 -0.000002 0.000000 13 H 0.507315 0.000010 -0.000001 -0.000002 0.000000 0.000000 14 C 0.000010 5.152973 0.484900 -0.028373 0.297630 -0.017551 15 C -0.000001 0.484900 5.152974 0.006204 -0.017551 0.297630 16 H -0.000002 -0.028373 0.006204 0.503077 -0.000302 -0.000074 17 H 0.000000 0.297630 -0.017551 -0.000302 0.507315 -0.000464 18 H 0.000000 -0.017551 0.297630 -0.000074 -0.000464 0.507315 Mulliken atomic charges: 1 1 C -0.230556 2 C -0.395377 3 C 0.354303 4 C 0.354303 5 C -0.395380 6 C -0.230557 7 H 0.228226 8 H 0.220557 9 H 0.228225 10 C -0.395379 11 C -0.395377 12 H 0.228226 13 H 0.220557 14 C -0.230556 15 C -0.230556 16 H 0.228225 17 H 0.220557 18 H 0.220557 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009998 2 C -0.167152 3 C 0.354303 4 C 0.354303 5 C -0.167154 6 C -0.009999 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.167154 11 C -0.167151 12 H 0.000000 13 H 0.000000 14 C -0.009998 15 C -0.009999 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1308.7510 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= -50.2254 YY= -50.2143 ZZ= -64.5256 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7630 YY= 4.7741 ZZ= -9.5371 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.8872 YYYY= -1066.7332 ZZZZ= -74.2401 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -261.3743 XXZZ= -112.8766 YYZZ= -243.6741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 4.540355206492D+02 E-N=-1.801855477398D+03 KE= 3.833696917817D+02 Symmetry A' KE= 3.727312060632D+02 Symmetry A" KE= 1.063848571848D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 C,3,B9,2,A8,1,D7,0 C,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,6,B12,5,A11,4,D10,0 C,11,B13,4,A12,3,D11,0 C,10,B14,3,A13,2,D12,0 H,11,B15,4,A14,3,D13,0 H,14,B16,11,A15,4,D14,0 H,15,B17,10,A16,3,D15,0 Variables: B1=1.38889528 B2=1.43117211 B3=1.44197524 B4=1.43116937 B5=1.38889776 B6=2.17691564 B7=1.08735666 B8=1.08838457 B9=1.43117069 B10=1.43117341 B11=1.08838359 B12=1.08735528 B13=1.38889403 B14=1.38889647 B15=1.0883845 B16=1.08735668 B17=1.08735533 A1=120.78090002 A2=118.96775963 A3=118.96734223 A4=120.78096686 A5=96.11064646 A6=120.25791007 A7=120.30687076 A8=122.06490873 A9=118.96777017 A10=118.91174316 A11=120.25793491 A12=120.78086756 A13=120.78093985 A14=118.91209626 A15=120.25807862 A16=120.25807069 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=180. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C10H8|PCUSER|13-Feb-2009|0||# opt b3l yp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Di-Benzene Ul tra||0,1|C,0.0051549604,0.,0.0038536742|C,0.0091487643,0.,1.3927432081 |C,1.240813419,0.,2.1216161612|C,2.4843317366,0.,1.3915786322|C,2.4481 477246,0.,-0.0391332521|C,1.2373150035,0.,-0.719516308|H,0.3378711366, 0.,4.1024384529|H,-0.9356383437,0.,-0.5413549635|H,-0.928908555,0.,1.9 446756605|C,1.2769977287,0.,3.552329356|C,3.7159976488,0.,2.1204520237 |H,3.3872729533,0.,-0.5892447425|H,1.2197474831,0.,-1.806729662|C,3.71 99909177,0.,3.5093403149|C,2.4878297725,0.,4.232710986|H,4.6540535311, 0.,1.5685172543|H,4.6607824282,0.,4.054552091|H,2.5054005838,0.,5.3199 243434||Version=IA32W-G03RevE.01|State=1-A'|HF=-385.8331485|RMSD=4.745 e-010|RMSF=1.559e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CS [SG(C10H8)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 25 minutes 0.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 13 12:52:42 2009.