Entering Gaussian System, Link 0=g09 Input=azuleno-test.com Output=azuleno-test.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-5596.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 5597. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 13-Feb-2010 ****************************************** Default route: MaxDisk=10GB --------------------- # sto-6g Geom=Connect --------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/6=6,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------- azuleno (MP2|4-31G**) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 1 1.39481 C 1 1.39486 2 129.70603 C 2 1.39504 1 128.94509 3 0. 0 C 3 1.39499 1 128.92571 2 0. 0 C 4 1.38789 2 128.73642 1 0. 0 C 5 1.38784 3 128.73995 1 0. 0 C 6 1.40107 4 126.05471 2 180. 0 C 8 1.40119 6 108.47685 4 180. 0 C 9 1.40114 8 110.07869 6 0. 0 H 1 1.08478 2 115.14905 3 180. 0 H 2 1.08374 1 115.50196 3 180. 0 H 3 1.08372 1 115.49841 2 180. 0 H 4 1.08671 2 115.86278 1 180. 0 H 5 1.08673 3 115.88434 1 180. 0 H 8 1.07957 6 125.1244 4 0. 0 H 9 1.0811 8 124.95776 6 180. 0 H 10 1.07957 9 126.39799 8 180. 0 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 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109640 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708411 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661305 0.000000 18 H 4.342515 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS NOp 2 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 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332177 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044697 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738496 Standard basis: STO-6G (5D, 7F) There are 48 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702300105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 48 10 NBsUse= 58 1.00D-06 NBFU= 48 10 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.00D-01 ExpMax= 7.43D+02 ExpMxC= 1.36D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=2293714. SCF Done: E(RHF) = -382.317637618 A.U. after 14 cycles Convg = 0.5028D-08 -V/T = 2.0007 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.21310 -11.21309 -11.21285 -11.19072 -11.19069 Alpha occ. eigenvalues -- -11.17734 -11.17718 -11.15961 -11.13360 -11.13354 Alpha occ. eigenvalues -- -1.10983 -1.05337 -1.01209 -0.94243 -0.89898 Alpha occ. eigenvalues -- -0.82354 -0.78848 -0.69657 -0.68911 -0.64954 Alpha occ. eigenvalues -- -0.63155 -0.57862 -0.57552 -0.50881 -0.50044 Alpha occ. eigenvalues -- -0.48170 -0.46609 -0.46538 -0.44835 -0.41205 Alpha occ. eigenvalues -- -0.40033 -0.35868 -0.23500 -0.18912 Alpha virt. eigenvalues -- 0.14767 0.18430 0.39475 0.45929 0.47821 Alpha virt. eigenvalues -- 0.56334 0.56702 0.62574 0.64313 0.66199 Alpha virt. eigenvalues -- 0.70227 0.71087 0.72480 0.75093 0.76285 Alpha virt. eigenvalues -- 0.81891 0.81907 0.86943 0.97763 0.98246 Alpha virt. eigenvalues -- 0.98572 1.06105 1.13209 1.15241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739387 0.501934 0.501928 -0.023112 -0.023127 -0.002758 2 C 0.501934 4.779537 -0.023161 0.502442 -0.002763 -0.024014 3 C 0.501928 -0.023161 4.779510 -0.002761 0.502445 -0.001848 4 C -0.023112 0.502442 -0.002761 4.736644 -0.000898 0.497885 5 C -0.023127 -0.002763 0.502445 -0.000898 4.736625 -0.018923 6 C -0.002758 -0.024014 -0.001848 0.497885 -0.018923 4.784539 7 C -0.002763 -0.001852 -0.024015 -0.018939 0.497928 0.404441 8 C -0.000003 0.000943 0.000029 -0.026771 0.001149 0.507584 9 C 0.000002 -0.000028 -0.000028 0.001348 0.001348 -0.051773 10 C -0.000003 0.000029 0.000944 0.001149 -0.026790 -0.053540 11 H 0.394918 -0.028713 -0.028715 0.001699 0.001699 -0.000017 12 H -0.029069 0.396997 0.001651 -0.029133 -0.000014 0.001676 13 H -0.029070 0.001651 0.397000 -0.000014 -0.029114 -0.000011 14 H 0.001670 -0.027883 -0.000021 0.392308 -0.000030 -0.027870 15 H 0.001670 -0.000021 -0.027865 -0.000030 0.392308 0.001536 16 H 0.000001 0.000005 -0.000001 -0.002274 -0.000038 -0.021780 17 H 0.000000 0.000001 0.000001 -0.000047 -0.000047 0.002000 18 H 0.000001 -0.000001 0.000005 -0.000038 -0.002276 0.001738 7 8 9 10 11 12 1 C -0.002763 -0.000003 0.000002 -0.000003 0.394918 -0.029069 2 C -0.001852 0.000943 -0.000028 0.000029 -0.028713 0.396997 3 C -0.024015 0.000029 -0.000028 0.000944 -0.028715 0.001651 4 C -0.018939 -0.026771 0.001348 0.001149 0.001699 -0.029133 5 C 0.497928 0.001149 0.001348 -0.026790 0.001699 -0.000014 6 C 0.404441 0.507584 -0.051773 -0.053540 -0.000017 0.001676 7 C 4.784599 -0.053539 -0.051772 0.507506 -0.000017 -0.000011 8 C -0.053539 4.843055 0.510575 -0.047593 0.000001 -0.000043 9 C -0.051772 0.510575 4.784707 0.510635 0.000000 0.000001 10 C 0.507506 -0.047593 0.510635 4.843091 0.000001 0.000001 11 H -0.000017 0.000001 0.000000 0.000001 0.600214 -0.006141 12 H -0.000011 -0.000043 0.000001 0.000001 -0.006141 0.606374 13 H 0.001676 0.000001 0.000001 -0.000043 -0.006141 -0.000075 14 H 0.001536 -0.004772 0.000045 -0.000053 -0.000076 -0.005923 15 H -0.027891 -0.000053 0.000045 -0.004784 -0.000076 0.000002 16 H 0.001739 0.393943 -0.020776 0.001754 0.000000 -0.000001 17 H 0.002000 -0.021582 0.390812 -0.021579 0.000000 0.000000 18 H -0.021776 0.001754 -0.020779 0.393942 0.000000 0.000000 13 14 15 16 17 18 1 C -0.029070 0.001670 0.001670 0.000001 0.000000 0.000001 2 C 0.001651 -0.027883 -0.000021 0.000005 0.000001 -0.000001 3 C 0.397000 -0.000021 -0.027865 -0.000001 0.000001 0.000005 4 C -0.000014 0.392308 -0.000030 -0.002274 -0.000047 -0.000038 5 C -0.029114 -0.000030 0.392308 -0.000038 -0.000047 -0.002276 6 C -0.000011 -0.027870 0.001536 -0.021780 0.002000 0.001738 7 C 0.001676 0.001536 -0.027891 0.001739 0.002000 -0.021776 8 C 0.000001 -0.004772 -0.000053 0.393943 -0.021582 0.001754 9 C 0.000001 0.000045 0.000045 -0.020776 0.390812 -0.020779 10 C -0.000043 -0.000053 -0.004784 0.001754 -0.021579 0.393942 11 H -0.006141 -0.000076 -0.000076 0.000000 0.000000 0.000000 12 H -0.000075 -0.005923 0.000002 -0.000001 0.000000 0.000000 13 H 0.606327 0.000002 -0.005914 0.000000 0.000000 -0.000001 14 H 0.000002 0.595801 0.000003 0.000462 -0.000003 0.000003 15 H -0.005914 0.000003 0.595801 0.000003 -0.000003 0.000462 16 H 0.000000 0.000462 0.000003 0.600240 -0.002021 -0.000058 17 H 0.000000 -0.000003 -0.000003 -0.002021 0.596322 -0.002021 18 H -0.000001 0.000003 0.000462 -0.000058 -0.002021 0.600248 Mulliken atomic charges: 1 1 C -0.031605 2 C -0.075103 3 C -0.075097 4 C -0.029459 5 C -0.029484 6 C 0.001136 7 C 0.001150 8 C -0.104678 9 C -0.054364 10 C -0.104667 11 H 0.071362 12 H 0.063707 13 H 0.063725 14 H 0.074802 15 H 0.074809 16 H 0.048804 17 H 0.056166 18 H 0.048796 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039757 2 C -0.011396 3 C -0.011372 4 C 0.045343 5 C 0.045325 6 C 0.001136 7 C 0.001150 8 C -0.055874 9 C 0.001803 10 C -0.055871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1296.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4125 Y= -1.0388 Z= 0.0000 Tot= 1.7534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6058 YY= -50.0951 ZZ= -56.4703 XY= 0.8174 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7846 YY= 2.2953 ZZ= -4.0799 XY= 0.8174 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8631 YYY= -5.5088 ZZZ= 0.0000 XYY= 2.7865 XXY= -2.3242 XXZ= 0.0000 XZZ= 0.5970 YZZ= -0.4391 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.0079 YYYY= -693.2565 ZZZZ= -45.8775 XXXY= 126.8186 XXXZ= 0.0000 YYYX= 133.9115 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.3897 XXZZ= -167.5111 YYZZ= -137.2752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.4370 N-N= 4.544702300105D+02 E-N=-1.802196646806D+03 KE= 3.820554762895D+02 Symmetry A' KE= 3.695048430308D+02 Symmetry A" KE= 1.255063325868D+01 1\1\GINC-VIVI\SP\RHF\STO-6G\C10H8\LMC\13-Feb-2010\0\\# sto-6g Geom=Con nect\\azuleno (MP2|4-31G**)\\0,1\C,0,0.,0.,0.\C,1,1.3948096\C,1,1.3948 562,2,129.706028\C,2,1.3950376,1,128.945085,3,0.,0\C,3,1.3949893,1,128 .925714,2,0.,0\C,4,1.3878853,2,128.736419,1,0.,0\C,5,1.3878386,3,128.7 3995,1,0.,0\C,6,1.4010676,4,126.054713,2,180.,0\C,8,1.4011874,6,108.47 6846,4,180.,0\C,9,1.4011424,8,110.078687,6,0.,0\H,1,1.0847771,2,115.14 9046,3,180.,0\H,2,1.0837382,1,115.501964,3,180.,0\H,3,1.0837203,1,115. 498411,2,180.,0\H,4,1.0867127,2,115.862784,1,180.,0\H,5,1.0867266,3,11 5.884343,1,180.,0\H,8,1.0795731,6,125.124401,4,0.,0\H,9,1.0811045,8,12 4.957761,6,180.,0\H,10,1.0795737,9,126.397988,8,180.,0\\Version=EM64L- G09RevA.01\State=1-A'\HF=-382.3176376\RMSD=5.028e-09\Dipole=-0.6244221 ,0.,-0.2931784\Quadrupole=1.1101017,-3.0333069,1.9232052,0.,-0.4900067 ,0.\PG=CS [SG(C10H8)]\\@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 0 minutes 10.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 07:51:32 2010. Initial command: /usr/local/g09/l1.exe /tmp/Gau-5596.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 5608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 13-Feb-2010 ****************************************** Default route: MaxDisk=10GB -------------------- # 3-21G Geom=Connect -------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------- azuleno (MP2|4-31G**) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 1 1.39481 C 1 1.39486 2 129.70603 C 2 1.39504 1 128.94509 3 0. 0 C 3 1.39499 1 128.92571 2 0. 0 C 4 1.38789 2 128.73642 1 0. 0 C 5 1.38784 3 128.73995 1 0. 0 C 6 1.40107 4 126.05471 2 180. 0 C 8 1.40119 6 108.47685 4 180. 0 C 9 1.40114 8 110.07869 6 0. 0 H 1 1.08478 2 115.14905 3 180. 0 H 2 1.08374 1 115.50196 3 180. 0 H 3 1.08372 1 115.49841 2 180. 0 H 4 1.08671 2 115.86278 1 180. 0 H 5 1.08673 3 115.88434 1 180. 0 H 8 1.07957 6 125.1244 4 0. 0 H 9 1.0811 8 124.95776 6 180. 0 H 10 1.07957 9 126.39799 8 180. 0 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 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109640 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708411 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661305 0.000000 18 H 4.342515 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS NOp 2 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 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332177 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044697 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738496 Standard basis: 3-21G (6D, 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702300105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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-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. Keep R1 ints in memory in canonical form, NReq=16936330. SCF Done: E(RHF) = -381.136276718 A.U. after 14 cycles Convg = 0.8702D-08 -V/T = 2.0026 ********************************************************************** 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 -- -11.21079 -11.21074 -11.20856 -11.19106 -11.19093 Alpha occ. eigenvalues -- -11.18926 -11.18886 -11.17227 -11.15609 -11.15596 Alpha occ. eigenvalues -- -1.17621 -1.11432 -1.06939 -1.00320 -0.96179 Alpha occ. eigenvalues -- -0.88276 -0.84776 -0.75292 -0.74995 -0.71252 Alpha occ. eigenvalues -- -0.68208 -0.63133 -0.63046 -0.57608 -0.55552 Alpha occ. eigenvalues -- -0.53271 -0.53163 -0.52976 -0.51104 -0.47512 Alpha occ. eigenvalues -- -0.45310 -0.40999 -0.29989 -0.25865 Alpha virt. eigenvalues -- 0.05317 0.08657 0.23757 0.26639 0.28144 Alpha virt. eigenvalues -- 0.30311 0.32616 0.33032 0.34956 0.35526 Alpha virt. eigenvalues -- 0.36006 0.38046 0.38292 0.40795 0.47032 Alpha virt. eigenvalues -- 0.48064 0.51215 0.57197 0.57621 0.62623 Alpha virt. eigenvalues -- 0.67500 0.70679 0.72532 0.85178 0.90627 Alpha virt. eigenvalues -- 0.91863 0.93311 0.93747 1.00059 1.00605 Alpha virt. eigenvalues -- 1.00942 1.02834 1.03747 1.05107 1.05115 Alpha virt. eigenvalues -- 1.06552 1.10116 1.10671 1.11409 1.13818 Alpha virt. eigenvalues -- 1.13943 1.17372 1.23635 1.25542 1.28165 Alpha virt. eigenvalues -- 1.28678 1.31354 1.31939 1.34611 1.38410 Alpha virt. eigenvalues -- 1.42306 1.42866 1.46457 1.46780 1.53772 Alpha virt. eigenvalues -- 1.54375 1.60522 1.64485 1.66838 1.68276 Alpha virt. eigenvalues -- 1.71718 1.76032 1.86140 1.86713 1.95305 Alpha virt. eigenvalues -- 1.96690 2.00126 2.04026 2.15626 2.45249 Alpha virt. eigenvalues -- 2.45833 2.52949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129594 0.449331 0.449356 -0.081862 -0.081933 0.001574 2 C 0.449331 5.201061 -0.081092 0.451849 0.000148 -0.093774 3 C 0.449356 -0.081092 5.201075 0.000147 0.451804 -0.000065 4 C -0.081862 0.451849 0.000147 5.082432 -0.000319 0.445626 5 C -0.081933 0.000148 0.451804 -0.000319 5.082435 -0.030887 6 C 0.001574 -0.093774 -0.000065 0.445626 -0.030887 5.272358 7 C 0.001568 -0.000068 -0.093783 -0.030982 0.445683 0.336429 8 C -0.000002 0.000984 0.000161 -0.050586 0.002567 0.431842 9 C 0.000022 -0.000146 -0.000146 0.002794 0.002797 -0.144515 10 C -0.000002 0.000161 0.000987 0.002571 -0.050658 -0.097926 11 H 0.398802 -0.039653 -0.039655 0.002183 0.002184 -0.000030 12 H -0.040005 0.401483 0.002107 -0.039394 -0.000036 0.002555 13 H -0.040002 0.002106 0.401473 -0.000036 -0.039353 0.000003 14 H 0.002097 -0.035370 -0.000045 0.400108 -0.000044 -0.044922 15 H 0.002097 -0.000045 -0.035331 -0.000045 0.400120 0.002134 16 H 0.000000 0.000018 0.000001 0.001702 -0.000058 -0.032156 17 H 0.000000 0.000001 0.000001 -0.000049 -0.000049 0.002412 18 H 0.000000 0.000001 0.000018 -0.000058 0.001703 0.001673 7 8 9 10 11 12 1 C 0.001568 -0.000002 0.000022 -0.000002 0.398802 -0.040005 2 C -0.000068 0.000984 -0.000146 0.000161 -0.039653 0.401483 3 C -0.093783 0.000161 -0.000146 0.000987 -0.039655 0.002107 4 C -0.030982 -0.050586 0.002794 0.002571 0.002183 -0.039394 5 C 0.445683 0.002567 0.002797 -0.050658 0.002184 -0.000036 6 C 0.336429 0.431842 -0.144515 -0.097926 -0.000030 0.002555 7 C 5.272499 -0.097913 -0.144521 0.431825 -0.000030 0.000004 8 C -0.097913 5.271419 0.474209 -0.160208 0.000000 -0.000045 9 C -0.144521 0.474209 5.211061 0.474244 0.000000 0.000001 10 C 0.431825 -0.160208 0.474244 5.271456 0.000000 0.000000 11 H -0.000030 0.000000 0.000000 0.000000 0.434559 -0.002016 12 H 0.000004 -0.000045 0.000001 0.000000 -0.002016 0.439697 13 H 0.002553 0.000000 0.000001 -0.000045 -0.002014 -0.000047 14 H 0.002135 -0.000035 0.000134 -0.000096 -0.000045 -0.001833 15 H -0.044971 -0.000096 0.000135 -0.000040 -0.000045 0.000000 16 H 0.001675 0.398898 -0.019543 0.002234 0.000000 0.000001 17 H 0.002412 -0.023939 0.391222 -0.023931 0.000000 0.000000 18 H -0.032144 0.002235 -0.019549 0.398892 0.000000 0.000000 13 14 15 16 17 18 1 C -0.040002 0.002097 0.002097 0.000000 0.000000 0.000000 2 C 0.002106 -0.035370 -0.000045 0.000018 0.000001 0.000001 3 C 0.401473 -0.000045 -0.035331 0.000001 0.000001 0.000018 4 C -0.000036 0.400108 -0.000045 0.001702 -0.000049 -0.000058 5 C -0.039353 -0.000044 0.400120 -0.000058 -0.000049 0.001703 6 C 0.000003 -0.044922 0.002134 -0.032156 0.002412 0.001673 7 C 0.002553 0.002135 -0.044971 0.001675 0.002412 -0.032144 8 C 0.000000 -0.000035 -0.000096 0.398898 -0.023939 0.002235 9 C 0.000001 0.000134 0.000135 -0.019543 0.391222 -0.019549 10 C -0.000045 -0.000096 -0.000040 0.002234 -0.023931 0.398892 11 H -0.002014 -0.000045 -0.000045 0.000000 0.000000 0.000000 12 H -0.000047 -0.001833 0.000000 0.000001 0.000000 0.000000 13 H 0.439632 0.000000 -0.001829 0.000000 0.000000 0.000001 14 H 0.000000 0.426303 0.000001 0.001222 -0.000001 0.000000 15 H -0.001829 0.000001 0.426294 0.000000 -0.000001 0.001225 16 H 0.000000 0.001222 0.000000 0.419245 -0.000346 -0.000023 17 H 0.000000 -0.000001 -0.000001 -0.000346 0.419796 -0.000346 18 H 0.000001 0.000000 0.001225 -0.000023 -0.000346 0.419252 Mulliken atomic charges: 1 1 C -0.190636 2 C -0.256994 3 C -0.257012 4 C -0.186083 5 C -0.186106 6 C -0.052333 7 C -0.052371 8 C -0.249493 9 C -0.228200 10 C -0.249466 11 H 0.245761 12 H 0.237527 13 H 0.237555 14 H 0.250390 15 H 0.250394 16 H 0.227129 17 H 0.232820 18 H 0.227118 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055124 2 C -0.019468 3 C -0.019457 4 C 0.064307 5 C 0.064289 6 C -0.052333 7 C -0.052371 8 C -0.022364 9 C 0.004620 10 C -0.022348 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1305.1595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3395 Y= -0.9853 Z= 0.0000 Tot= 1.6629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9816 YY= -50.5185 ZZ= -66.8382 XY= 0.7422 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1312 YY= 5.5943 ZZ= -10.7254 XY= 0.7422 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6850 YYY= -5.3941 ZZZ= 0.0000 XYY= 2.7166 XXY= -2.2570 XXZ= 0.0000 XZZ= 1.2365 YZZ= -0.9095 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.1300 YYYY= -697.9646 ZZZZ= -71.9024 XXXY= 127.0594 XXXZ= 0.0000 YYYX= 135.9553 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.4638 XXZZ= -197.6091 YYZZ= -161.7831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 57.3938 N-N= 4.544702300105D+02 E-N=-1.794906720338D+03 KE= 3.801390718635D+02 Symmetry A' KE= 3.702946566010D+02 Symmetry A" KE= 9.844415262481D+00 1\1\GINC-VIVI\SP\RHF\3-21G\C10H8\LMC\13-Feb-2010\0\\# 3-21G Geom=Conne ct\\azuleno (MP2|4-31G**)\\0,1\C,0,0.,0.,0.\C,1,1.3948096\C,1,1.394856 2,2,129.706028\C,2,1.3950376,1,128.945085,3,0.,0\C,3,1.3949893,1,128.9 25714,2,0.,0\C,4,1.3878853,2,128.736419,1,0.,0\C,5,1.3878386,3,128.739 95,1,0.,0\C,6,1.4010676,4,126.054713,2,180.,0\C,8,1.4011874,6,108.4768 46,4,180.,0\C,9,1.4011424,8,110.078687,6,0.,0\H,1,1.0847771,2,115.1490 46,3,180.,0\H,2,1.0837382,1,115.501964,3,180.,0\H,3,1.0837203,1,115.49 8411,2,180.,0\H,4,1.0867127,2,115.862784,1,180.,0\H,5,1.0867266,3,115. 884343,1,180.,0\H,8,1.0795731,6,125.124401,4,0.,0\H,9,1.0811045,8,124. 957761,6,180.,0\H,10,1.0795737,9,126.397988,8,180.,0\\Version=EM64L-G0 9RevA.01\State=1-A'\HF=-381.1362767\RMSD=8.702e-09\Dipole=-0.5922076,0 .,-0.2780221\Quadrupole=3.6177802,-7.9740819,4.3563016,0.,-0.4447123,0 .\PG=CS [SG(C10H8)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 07:51:42 2010. Initial command: /usr/local/g09/l1.exe /tmp/Gau-5596.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 5619. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 13-Feb-2010 ****************************************** Default route: MaxDisk=10GB -------------------- # 6-21G Geom=Connect -------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,6=6,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------- azuleno (MP2|4-31G**) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 1 1.39481 C 1 1.39486 2 129.70603 C 2 1.39504 1 128.94509 3 0. 0 C 3 1.39499 1 128.92571 2 0. 0 C 4 1.38789 2 128.73642 1 0. 0 C 5 1.38784 3 128.73995 1 0. 0 C 6 1.40107 4 126.05471 2 180. 0 C 8 1.40119 6 108.47685 4 180. 0 C 9 1.40114 8 110.07869 6 0. 0 H 1 1.08478 2 115.14905 3 180. 0 H 2 1.08374 1 115.50196 3 180. 0 H 3 1.08372 1 115.49841 2 180. 0 H 4 1.08671 2 115.86278 1 180. 0 H 5 1.08673 3 115.88434 1 180. 0 H 8 1.07957 6 125.1244 4 0. 0 H 9 1.0811 8 124.95776 6 180. 0 H 10 1.07957 9 126.39799 8 180. 0 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 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109640 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708411 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661305 0.000000 18 H 4.342515 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS NOp 2 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 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332177 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044697 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738496 Standard basis: 6-21G (6D, 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 204 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702300105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.05D+03 ExpMxC= 4.56D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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-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. Keep R1 ints in memory in canonical form, NReq=16936330. SCF Done: E(RHF) = -382.868427737 A.U. after 14 cycles Convg = 0.8952D-08 -V/T = 1.9999 ********************************************************************** 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 -- -11.28735 -11.28733 -11.28514 -11.26755 -11.26750 Alpha occ. eigenvalues -- -11.26605 -11.26537 -11.24882 -11.23253 -11.23247 Alpha occ. eigenvalues -- -1.18083 -1.11867 -1.07396 -1.00700 -0.96522 Alpha occ. eigenvalues -- -0.88532 -0.85007 -0.75278 -0.74941 -0.71186 Alpha occ. eigenvalues -- -0.68142 -0.63055 -0.62864 -0.57426 -0.55411 Alpha occ. eigenvalues -- -0.53101 -0.52968 -0.52774 -0.50910 -0.47310 Alpha occ. eigenvalues -- -0.45145 -0.40833 -0.29828 -0.25708 Alpha virt. eigenvalues -- 0.05465 0.08801 0.23753 0.26766 0.28188 Alpha virt. eigenvalues -- 0.30341 0.32743 0.33040 0.34919 0.35664 Alpha virt. eigenvalues -- 0.35892 0.37929 0.38259 0.40842 0.47032 Alpha virt. eigenvalues -- 0.48131 0.51202 0.57076 0.57698 0.62771 Alpha virt. eigenvalues -- 0.67475 0.70827 0.72496 0.85320 0.90654 Alpha virt. eigenvalues -- 0.91942 0.93429 0.93818 1.00179 1.00779 Alpha virt. eigenvalues -- 1.01061 1.03017 1.03970 1.05227 1.05359 Alpha virt. eigenvalues -- 1.06673 1.10396 1.10882 1.11528 1.13937 Alpha virt. eigenvalues -- 1.14060 1.17487 1.23744 1.25698 1.28279 Alpha virt. eigenvalues -- 1.28784 1.31503 1.32082 1.34683 1.38494 Alpha virt. eigenvalues -- 1.42251 1.42994 1.46492 1.46817 1.53591 Alpha virt. eigenvalues -- 1.54341 1.60517 1.64420 1.66753 1.68326 Alpha virt. eigenvalues -- 1.71874 1.76090 1.86334 1.86715 1.95531 Alpha virt. eigenvalues -- 1.96907 2.00369 2.04314 2.16409 2.46618 Alpha virt. eigenvalues -- 2.47227 2.54371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131746 0.446462 0.446490 -0.081602 -0.081671 0.001686 2 C 0.446462 5.202467 -0.080983 0.449766 0.000518 -0.092999 3 C 0.446490 -0.080983 5.202476 0.000518 0.449718 0.000002 4 C -0.081602 0.449766 0.000518 5.083580 -0.000416 0.440377 5 C -0.081671 0.000518 0.449718 -0.000416 5.083583 -0.030447 6 C 0.001686 -0.092999 0.000002 0.440377 -0.030447 5.276807 7 C 0.001680 -0.000002 -0.093007 -0.030540 0.440436 0.332489 8 C 0.000006 0.000870 0.000148 -0.048227 0.002612 0.430083 9 C 0.000021 -0.000138 -0.000138 0.002704 0.002708 -0.142971 10 C 0.000005 0.000148 0.000873 0.002617 -0.048298 -0.095036 11 H 0.397609 -0.038845 -0.038847 0.002135 0.002136 -0.000029 12 H -0.039202 0.400244 0.002060 -0.038583 -0.000034 0.002508 13 H -0.039199 0.002060 0.400233 -0.000034 -0.038542 0.000004 14 H 0.002058 -0.034624 -0.000043 0.398839 -0.000046 -0.044383 15 H 0.002058 -0.000043 -0.034585 -0.000046 0.398850 0.002099 16 H 0.000001 0.000015 0.000001 0.001760 -0.000057 -0.031468 17 H 0.000000 0.000001 0.000001 -0.000049 -0.000049 0.002362 18 H 0.000001 0.000001 0.000015 -0.000057 0.001762 0.001664 7 8 9 10 11 12 1 C 0.001680 0.000006 0.000021 0.000005 0.397609 -0.039202 2 C -0.000002 0.000870 -0.000138 0.000148 -0.038845 0.400244 3 C -0.093007 0.000148 -0.000138 0.000873 -0.038847 0.002060 4 C -0.030540 -0.048227 0.002704 0.002617 0.002135 -0.038583 5 C 0.440436 0.002612 0.002708 -0.048298 0.002136 -0.000034 6 C 0.332489 0.430083 -0.142971 -0.095036 -0.000029 0.002508 7 C 5.276948 -0.095023 -0.142977 0.430068 -0.000029 0.000004 8 C -0.095023 5.269726 0.472948 -0.159665 0.000000 -0.000045 9 C -0.142977 0.472948 5.209728 0.472982 0.000000 0.000001 10 C 0.430068 -0.159665 0.472982 5.269762 0.000000 0.000000 11 H -0.000029 0.000000 0.000000 0.000000 0.436558 -0.001972 12 H 0.000004 -0.000045 0.000001 0.000000 -0.001972 0.441701 13 H 0.002505 0.000000 0.000001 -0.000045 -0.001970 -0.000048 14 H 0.002099 0.000036 0.000131 -0.000094 -0.000047 -0.001791 15 H -0.044432 -0.000094 0.000132 0.000031 -0.000047 0.000000 16 H 0.001666 0.396910 -0.018780 0.002175 0.000000 0.000001 17 H 0.002362 -0.023205 0.389522 -0.023198 0.000000 0.000000 18 H -0.031456 0.002176 -0.018787 0.396905 0.000000 0.000000 13 14 15 16 17 18 1 C -0.039199 0.002058 0.002058 0.000001 0.000000 0.000001 2 C 0.002060 -0.034624 -0.000043 0.000015 0.000001 0.000001 3 C 0.400233 -0.000043 -0.034585 0.000001 0.000001 0.000015 4 C -0.000034 0.398839 -0.000046 0.001760 -0.000049 -0.000057 5 C -0.038542 -0.000046 0.398850 -0.000057 -0.000049 0.001762 6 C 0.000004 -0.044383 0.002099 -0.031468 0.002362 0.001664 7 C 0.002505 0.002099 -0.044432 0.001666 0.002362 -0.031456 8 C 0.000000 0.000036 -0.000094 0.396910 -0.023205 0.002176 9 C 0.000001 0.000131 0.000132 -0.018780 0.389522 -0.018787 10 C -0.000045 -0.000094 0.000031 0.002175 -0.023198 0.396905 11 H -0.001970 -0.000047 -0.000047 0.000000 0.000000 0.000000 12 H -0.000048 -0.001791 0.000000 0.000001 0.000000 0.000000 13 H 0.441634 0.000000 -0.001787 0.000000 0.000000 0.000001 14 H 0.000000 0.428370 0.000001 0.001246 -0.000001 0.000000 15 H -0.001787 0.000001 0.428361 0.000000 -0.000001 0.001249 16 H 0.000000 0.001246 0.000000 0.420527 -0.000295 -0.000024 17 H 0.000000 -0.000001 -0.000001 -0.000295 0.421075 -0.000295 18 H 0.000001 0.000000 0.001249 -0.000024 -0.000295 0.420534 Mulliken atomic charges: 1 1 C -0.188147 2 C -0.254916 3 C -0.254930 4 C -0.182739 5 C -0.182763 6 C -0.052747 7 C -0.052791 8 C -0.249254 9 C -0.227086 10 C -0.249229 11 H 0.243346 12 H 0.235158 13 H 0.235188 14 H 0.248250 15 H 0.248254 16 H 0.226323 17 H 0.231771 18 H 0.226312 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055199 2 C -0.019758 3 C -0.019742 4 C 0.065511 5 C 0.065492 6 C -0.052747 7 C -0.052791 8 C -0.022931 9 C 0.004685 10 C -0.022917 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1304.9315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3357 Y= -0.9825 Z= 0.0000 Tot= 1.6582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9341 YY= -50.4712 ZZ= -66.6264 XY= 0.7419 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0765 YY= 5.5394 ZZ= -10.6159 XY= 0.7419 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6352 YYY= -5.3556 ZZZ= 0.0000 XYY= 2.7011 XXY= -2.2474 XXZ= 0.0000 XZZ= 1.2257 YZZ= -0.9016 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.4678 YYYY= -697.4945 ZZZZ= -71.5285 XXXY= 126.9181 XXXZ= 0.0000 YYYX= 135.7896 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.2985 XXZZ= -197.0808 YYZZ= -161.3623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 57.2217 N-N= 4.544702300105D+02 E-N=-1.799611361445D+03 KE= 3.829140041398D+02 Symmetry A' KE= 3.730784086225D+02 Symmetry A" KE= 9.835595517359D+00 1\1\GINC-VIVI\SP\RHF\6-21G\C10H8\LMC\13-Feb-2010\0\\# 6-21G Geom=Conne ct\\azuleno (MP2|4-31G**)\\0,1\C,0,0.,0.,0.\C,1,1.3948096\C,1,1.394856 2,2,129.706028\C,2,1.3950376,1,128.945085,3,0.,0\C,3,1.3949893,1,128.9 25714,2,0.,0\C,4,1.3878853,2,128.736419,1,0.,0\C,5,1.3878386,3,128.739 95,1,0.,0\C,6,1.4010676,4,126.054713,2,180.,0\C,8,1.4011874,6,108.4768 46,4,180.,0\C,9,1.4011424,8,110.078687,6,0.,0\H,1,1.0847771,2,115.1490 46,3,180.,0\H,2,1.0837382,1,115.501964,3,180.,0\H,3,1.0837203,1,115.49 8411,2,180.,0\H,4,1.0867127,2,115.862784,1,180.,0\H,5,1.0867266,3,115. 884343,1,180.,0\H,8,1.0795731,6,125.124401,4,0.,0\H,9,1.0811045,8,124. 957761,6,180.,0\H,10,1.0795737,9,126.397988,8,180.,0\\Version=EM64L-G0 9RevA.01\State=1-A'\HF=-382.8684277\RMSD=8.952e-09\Dipole=-0.5905291,0 .,-0.2772351\Quadrupole=3.5771917,-7.8926262,4.3154345,0.,-0.4445238,0 .\PG=CS [SG(C10H8)]\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 07:51:53 2010. Initial command: /usr/local/g09/l1.exe /tmp/Gau-5596.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 5630. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 13-Feb-2010 ****************************************** Default route: MaxDisk=10GB -------------------- # 6-31G Geom=Connect -------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------- azuleno (MP2|4-31G**) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 1 1.39481 C 1 1.39486 2 129.70603 C 2 1.39504 1 128.94509 3 0. 0 C 3 1.39499 1 128.92571 2 0. 0 C 4 1.38789 2 128.73642 1 0. 0 C 5 1.38784 3 128.73995 1 0. 0 C 6 1.40107 4 126.05471 2 180. 0 C 8 1.40119 6 108.47685 4 180. 0 C 9 1.40114 8 110.07869 6 0. 0 H 1 1.08478 2 115.14905 3 180. 0 H 2 1.08374 1 115.50196 3 180. 0 H 3 1.08372 1 115.49841 2 180. 0 H 4 1.08671 2 115.86278 1 180. 0 H 5 1.08673 3 115.88434 1 180. 0 H 8 1.07957 6 125.1244 4 0. 0 H 9 1.0811 8 124.95776 6 180. 0 H 10 1.07957 9 126.39799 8 180. 0 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 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109640 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708411 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661305 0.000000 18 H 4.342515 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS NOp 2 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 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332177 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044697 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738496 Standard basis: 6-31G (6D, 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 252 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702300105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 86 20 NBsUse= 106 1.00D-06 NBFU= 86 20 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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-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. Keep R1 ints in memory in canonical form, NReq=16936330. SCF Done: E(RHF) = -383.146342227 A.U. after 15 cycles Convg = 0.3110D-08 -V/T = 1.9994 ********************************************************************** 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 -- -11.26755 -11.26753 -11.26554 -11.24816 -11.24810 Alpha occ. eigenvalues -- -11.24526 -11.24460 -11.22927 -11.21262 -11.21256 Alpha occ. eigenvalues -- -1.17735 -1.11521 -1.07132 -1.00388 -0.96155 Alpha occ. eigenvalues -- -0.88224 -0.84696 -0.74957 -0.74594 -0.70850 Alpha occ. eigenvalues -- -0.67872 -0.62805 -0.62596 -0.57151 -0.55185 Alpha occ. eigenvalues -- -0.52716 -0.52689 -0.52542 -0.50727 -0.47151 Alpha occ. eigenvalues -- -0.44761 -0.40498 -0.29550 -0.25482 Alpha virt. eigenvalues -- 0.05486 0.08745 0.21907 0.25541 0.26067 Alpha virt. eigenvalues -- 0.27677 0.29929 0.31250 0.31806 0.32634 Alpha virt. eigenvalues -- 0.34780 0.34892 0.35402 0.39750 0.44192 Alpha virt. eigenvalues -- 0.46605 0.47972 0.52522 0.54901 0.56753 Alpha virt. eigenvalues -- 0.62079 0.65997 0.66422 0.72680 0.75850 Alpha virt. eigenvalues -- 0.77991 0.79612 0.80607 0.81152 0.82304 Alpha virt. eigenvalues -- 0.85429 0.85947 0.86588 0.87579 0.87941 Alpha virt. eigenvalues -- 0.89386 0.89877 0.91228 0.92465 0.94659 Alpha virt. eigenvalues -- 0.95074 0.95147 0.99416 1.05079 1.11077 Alpha virt. eigenvalues -- 1.12419 1.14156 1.14961 1.15863 1.17541 Alpha virt. eigenvalues -- 1.17756 1.19740 1.20551 1.21095 1.27321 Alpha virt. eigenvalues -- 1.29597 1.30645 1.33869 1.33943 1.35210 Alpha virt. eigenvalues -- 1.37764 1.44378 1.47870 1.50586 1.59237 Alpha virt. eigenvalues -- 1.66047 1.68564 1.71085 1.79837 1.90104 Alpha virt. eigenvalues -- 1.93283 2.02372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927593 0.502717 0.502762 -0.058736 -0.058765 -0.007176 2 C 0.502717 5.027191 -0.058199 0.487605 -0.007557 -0.053585 3 C 0.502762 -0.058199 5.027126 -0.007542 0.487523 0.001805 4 C -0.058736 0.487605 -0.007542 4.920445 -0.001273 0.482043 5 C -0.058765 -0.007557 0.487523 -0.001273 4.920447 -0.035597 6 C -0.007176 -0.053585 0.001805 0.482043 -0.035597 4.940859 7 C -0.007182 0.001803 -0.053583 -0.035644 0.482175 0.427933 8 C 0.000044 0.002192 0.000403 -0.034545 0.006874 0.515035 9 C 0.000085 -0.000462 -0.000462 0.003590 0.003588 -0.090272 10 C 0.000043 0.000404 0.002196 0.006877 -0.034569 -0.081789 11 H 0.384241 -0.031478 -0.031481 0.002737 0.002739 0.000011 12 H -0.032286 0.385493 0.002748 -0.028812 -0.000024 0.002625 13 H -0.032283 0.002748 0.385471 -0.000024 -0.028776 0.000099 14 H 0.002771 -0.030628 -0.000069 0.382381 0.000000 -0.036448 15 H 0.002770 -0.000069 -0.030597 -0.000001 0.382388 0.002509 16 H -0.000002 0.000141 0.000003 0.003186 -0.000186 -0.027121 17 H 0.000000 0.000003 0.000003 -0.000119 -0.000119 0.002237 18 H -0.000002 0.000003 0.000141 -0.000186 0.003189 0.000542 7 8 9 10 11 12 1 C -0.007182 0.000044 0.000085 0.000043 0.384241 -0.032286 2 C 0.001803 0.002192 -0.000462 0.000404 -0.031478 0.385493 3 C -0.053583 0.000403 -0.000462 0.002196 -0.031481 0.002748 4 C -0.035644 -0.034545 0.003590 0.006877 0.002737 -0.028812 5 C 0.482175 0.006874 0.003588 -0.034569 0.002739 -0.000024 6 C 0.427933 0.515035 -0.090272 -0.081789 0.000011 0.002625 7 C 4.941122 -0.081748 -0.090319 0.514965 0.000011 0.000099 8 C -0.081748 5.073529 0.522366 -0.125998 0.000000 -0.000118 9 C -0.090319 0.522366 5.011038 0.522435 0.000000 0.000002 10 C 0.514965 -0.125998 0.522435 5.073604 0.000000 -0.000002 11 H 0.000011 0.000000 0.000000 0.000000 0.481149 -0.001913 12 H 0.000099 -0.000118 0.000002 -0.000002 -0.001913 0.485116 13 H 0.002622 -0.000002 0.000002 -0.000118 -0.001911 -0.000124 14 H 0.002508 0.000085 0.000335 -0.000211 -0.000119 -0.001497 15 H -0.036483 -0.000211 0.000336 0.000075 -0.000119 0.000002 16 H 0.000543 0.369834 -0.015716 0.003205 0.000000 0.000001 17 H 0.002239 -0.017451 0.362400 -0.017444 0.000000 0.000000 18 H -0.027124 0.003206 -0.015720 0.369836 0.000000 0.000000 13 14 15 16 17 18 1 C -0.032283 0.002771 0.002770 -0.000002 0.000000 -0.000002 2 C 0.002748 -0.030628 -0.000069 0.000141 0.000003 0.000003 3 C 0.385471 -0.000069 -0.030597 0.000003 0.000003 0.000141 4 C -0.000024 0.382381 -0.000001 0.003186 -0.000119 -0.000186 5 C -0.028776 0.000000 0.382388 -0.000186 -0.000119 0.003189 6 C 0.000099 -0.036448 0.002509 -0.027121 0.002237 0.000542 7 C 0.002622 0.002508 -0.036483 0.000543 0.002239 -0.027124 8 C -0.000002 0.000085 -0.000211 0.369834 -0.017451 0.003206 9 C 0.000002 0.000335 0.000336 -0.015716 0.362400 -0.015720 10 C -0.000118 -0.000211 0.000075 0.003205 -0.017444 0.369836 11 H -0.001911 -0.000119 -0.000119 0.000000 0.000000 0.000000 12 H -0.000124 -0.001497 0.000002 0.000001 0.000000 0.000000 13 H 0.485048 0.000002 -0.001491 0.000000 0.000000 0.000001 14 H 0.000002 0.471454 0.000003 0.001689 -0.000005 0.000002 15 H -0.001491 0.000003 0.471447 0.000002 -0.000005 0.001692 16 H 0.000000 0.001689 0.000002 0.461840 0.000670 -0.000060 17 H 0.000000 -0.000005 -0.000005 0.000670 0.464844 0.000670 18 H 0.000001 0.000002 0.001692 -0.000060 0.000670 0.461850 Mulliken atomic charges: 1 1 C -0.126592 2 C -0.228321 3 C -0.228249 4 C -0.121981 5 C -0.122055 6 C -0.043710 7 C -0.043937 8 C -0.233495 9 C -0.213226 10 C -0.233509 11 H 0.196133 12 H 0.188690 13 H 0.188736 14 H 0.207747 15 H 0.207753 16 H 0.201974 17 H 0.202078 18 H 0.201963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069541 2 C -0.039630 3 C -0.039513 4 C 0.085767 5 C 0.085698 6 C -0.043710 7 C -0.043937 8 C -0.031521 9 C -0.011148 10 C -0.031547 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1305.0756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3474 Y= -0.9911 Z= 0.0000 Tot= 1.6726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7108 YY= -51.2045 ZZ= -65.3102 XY= 0.8116 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3643 YY= 4.8707 ZZ= -9.2350 XY= 0.8116 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9812 YYY= -5.6101 ZZZ= 0.0000 XYY= 2.8166 XXY= -2.3325 XXZ= 0.0000 XZZ= 1.1863 YZZ= -0.8726 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.8500 YYYY= -711.8369 ZZZZ= -71.1875 XXXY= 128.4625 XXXZ= 0.0000 YYYX= 137.5127 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -256.2451 XXZZ= -195.4299 YYZZ= -160.2536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 56.3536 N-N= 4.544702300105D+02 E-N=-1.801167261095D+03 KE= 3.833759920493D+02 Symmetry A' KE= 3.734625032098D+02 Symmetry A" KE= 9.913488839576D+00 1\1\GINC-VIVI\SP\RHF\6-31G\C10H8\LMC\13-Feb-2010\0\\# 6-31G Geom=Conne ct\\azuleno (MP2|4-31G**)\\0,1\C,0,0.,0.,0.\C,1,1.3948096\C,1,1.394856 2,2,129.706028\C,2,1.3950376,1,128.945085,3,0.,0\C,3,1.3949893,1,128.9 25714,2,0.,0\C,4,1.3878853,2,128.736419,1,0.,0\C,5,1.3878386,3,128.739 95,1,0.,0\C,6,1.4010676,4,126.054713,2,180.,0\C,8,1.4011874,6,108.4768 46,4,180.,0\C,9,1.4011424,8,110.078687,6,0.,0\H,1,1.0847771,2,115.1490 46,3,180.,0\H,2,1.0837382,1,115.501964,3,180.,0\H,3,1.0837203,1,115.49 8411,2,180.,0\H,4,1.0867127,2,115.862784,1,180.,0\H,5,1.0867266,3,115. 884343,1,180.,0\H,8,1.0795731,6,125.124401,4,0.,0\H,9,1.0811045,8,124. 957761,6,180.,0\H,10,1.0795737,9,126.397988,8,180.,0\\Version=EM64L-G0 9RevA.01\State=1-A'\HF=-383.1463422\RMSD=3.110e-09\Dipole=-0.5956882,0 .,-0.2796495\Quadrupole=3.0292005,-6.8660199,3.8368194,0.,-0.4862991,0 .\PG=CS [SG(C10H8)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 11.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 07:52:05 2010. Initial command: /usr/local/g09/l1.exe /tmp/Gau-5596.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 5661. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 13-Feb-2010 ****************************************** Default route: MaxDisk=10GB ------------------------- # 6-311++G** Geom=Connect ------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------- azuleno (MP2|4-31G**) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 1 1.39481 C 1 1.39486 2 129.70603 C 2 1.39504 1 128.94509 3 0. 0 C 3 1.39499 1 128.92571 2 0. 0 C 4 1.38789 2 128.73642 1 0. 0 C 5 1.38784 3 128.73995 1 0. 0 C 6 1.40107 4 126.05471 2 180. 0 C 8 1.40119 6 108.47685 4 180. 0 C 9 1.40114 8 110.07869 6 0. 0 H 1 1.08478 2 115.14905 3 180. 0 H 2 1.08374 1 115.50196 3 180. 0 H 3 1.08372 1 115.49841 2 180. 0 H 4 1.08671 2 115.86278 1 180. 0 H 5 1.08673 3 115.88434 1 180. 0 H 8 1.07957 6 125.1244 4 0. 0 H 9 1.0811 8 124.95776 6 180. 0 H 10 1.07957 9 126.39799 8 180. 0 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 1.394810 3 6 0 1.073108 0.000000 -0.891102 4 6 0 1.084989 0.000000 2.271696 5 6 0 2.440728 0.000000 -0.616130 6 6 0 2.440920 0.000000 1.975596 7 6 0 3.078803 0.000000 0.616330 8 6 0 3.488201 0.000000 2.906292 9 6 0 4.702930 0.000000 2.207894 10 6 0 4.464017 0.000000 0.827271 11 1 0 -0.981946 0.000000 -0.461003 12 1 0 -0.978150 0.000000 1.861404 13 1 0 0.807124 0.000000 -1.941674 14 1 0 0.839011 0.000000 3.330204 15 1 0 3.098557 0.000000 -1.481137 16 1 0 3.365945 0.000000 3.978920 17 1 0 5.681577 0.000000 2.667282 18 1 0 5.211023 0.000000 0.047873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 1.394856 2.525263 0.000000 4 C 2.517499 1.395038 3.162820 0.000000 5 C 2.517294 3.162441 1.394989 3.190230 0.000000 6 C 3.140235 2.509065 3.176298 1.387885 2.591726 7 C 3.139887 3.175698 2.509016 2.591434 1.387839 8 C 4.540273 3.801595 4.500319 2.485587 3.674868 9 C 5.195416 4.772699 4.772775 3.618504 3.618379 10 C 4.540024 4.499949 3.801456 3.674805 2.485377 11 H 1.084777 2.099585 2.099579 3.426348 3.426188 12 H 2.102761 1.083738 3.432776 2.103540 4.222192 13 H 2.102748 3.432721 1.083720 4.222523 2.103742 14 H 3.434268 2.109429 4.227792 1.086713 4.258996 15 H 3.434359 4.227543 2.109640 4.258897 1.086727 16 H 5.211659 4.243491 5.382770 2.849101 4.687271 17 H 6.276521 5.822328 5.822378 4.613579 4.613447 18 H 5.211243 5.382286 4.243114 4.687168 2.848760 6 7 8 9 10 6 C 0.000000 7 C 1.501499 0.000000 8 C 1.401068 2.326270 0.000000 9 C 2.273906 2.273954 1.401187 0.000000 10 C 2.326278 1.401183 2.296637 1.401142 0.000000 11 H 4.201551 4.201229 5.596506 6.280193 5.596263 12 H 3.420977 4.243710 4.586947 5.691637 5.539550 13 H 4.244326 3.421098 5.539941 5.691768 4.586929 14 H 2.097874 3.518775 2.682892 4.023612 4.405149 15 H 3.518734 2.097560 4.404696 4.022805 2.682019 16 H 2.206576 3.374828 1.079573 2.219023 3.337462 17 H 3.313651 3.313735 2.206360 1.081105 2.206376 18 H 3.374846 2.206696 3.337465 2.218975 1.079574 11 12 13 14 15 11 H 0.000000 12 H 2.322410 0.000000 13 H 2.322318 4.201263 0.000000 14 H 4.205845 2.336546 5.271975 0.000000 15 H 4.206088 5.271823 2.337255 5.315500 0.000000 16 H 6.214263 4.832705 6.449884 2.608875 5.466600 17 H 7.361298 6.708309 6.708411 4.887731 4.886857 18 H 6.213841 6.449400 4.832456 5.467009 2.607755 16 17 18 16 H 0.000000 17 H 2.661305 0.000000 18 H 4.342515 2.661338 0.000000 Stoichiometry C10H8 Framework group CS[SG(C10H8)] Deg. of freedom 33 Full point group CS NOp 2 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 2.011363 -1.479324 0.000000 2 6 0 0.785758 -2.145197 0.000000 3 6 0 2.282070 -0.110989 0.000000 4 6 0 -0.502719 -1.610448 0.000000 5 6 0 1.387562 0.959455 0.000000 6 6 0 -0.889852 -0.277649 0.000000 7 6 0 0.000000 0.931756 0.000000 8 6 0 -2.207610 0.198278 0.000000 9 6 0 -2.173839 1.599058 0.000000 10 6 0 -0.846644 2.048227 0.000000 11 1 0 2.885216 -2.122070 0.000000 12 1 0 0.842729 -3.227437 0.000000 13 1 0 3.332177 0.156830 0.000000 14 1 0 -1.315391 -2.331911 0.000000 15 1 0 1.833592 1.950431 0.000000 16 1 0 -3.091753 -0.421213 0.000000 17 1 0 -3.044697 2.239676 0.000000 18 1 0 -0.518411 3.076694 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8530556 1.2596676 0.8738496 Standard basis: 6-311++G(d,p) (5D, 7F) There are 208 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 276 basis functions, 432 primitive gaussians, 286 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4702300105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 276 RedAO= T NBF= 208 68 NBsUse= 274 1.00D-06 NBFU= 206 68 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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-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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -383.367085984 A.U. after 18 cycles Convg = 0.7557D-08 -V/T = 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -11.26714 -11.26712 -11.26462 -11.24736 -11.24730 Alpha occ. eigenvalues -- -11.24637 -11.24567 -11.23234 -11.21639 -11.21633 Alpha occ. eigenvalues -- -1.17928 -1.11662 -1.07335 -1.00665 -0.96476 Alpha occ. eigenvalues -- -0.88569 -0.85112 -0.75444 -0.74891 -0.71260 Alpha occ. eigenvalues -- -0.68299 -0.63281 -0.62956 -0.57758 -0.55894 Alpha occ. eigenvalues -- -0.53400 -0.53367 -0.52973 -0.51544 -0.48167 Alpha occ. eigenvalues -- -0.45159 -0.40808 -0.30091 -0.26190 Alpha virt. eigenvalues -- 0.03696 0.03803 0.04426 0.04683 0.05921 Alpha virt. eigenvalues -- 0.06092 0.06812 0.07979 0.08439 0.10522 Alpha virt. eigenvalues -- 0.11520 0.13080 0.13471 0.14388 0.15327 Alpha virt. eigenvalues -- 0.15693 0.16302 0.16491 0.16896 0.16962 Alpha virt. eigenvalues -- 0.17939 0.18288 0.18959 0.19141 0.19280 Alpha virt. eigenvalues -- 0.19406 0.19843 0.20969 0.22238 0.22245 Alpha virt. eigenvalues -- 0.22461 0.23216 0.23728 0.24779 0.24993 Alpha virt. eigenvalues -- 0.25806 0.26707 0.27272 0.28683 0.28905 Alpha virt. eigenvalues -- 0.31021 0.31317 0.31631 0.32455 0.33036 Alpha virt. eigenvalues -- 0.33343 0.34076 0.34426 0.35445 0.36078 Alpha virt. eigenvalues -- 0.36522 0.36606 0.37719 0.38408 0.41247 Alpha virt. eigenvalues -- 0.41652 0.42838 0.43487 0.43951 0.46246 Alpha virt. eigenvalues -- 0.47699 0.48435 0.50978 0.55599 0.56329 Alpha virt. eigenvalues -- 0.58454 0.59400 0.61393 0.66142 0.69720 Alpha virt. eigenvalues -- 0.70251 0.72224 0.72255 0.74318 0.74439 Alpha virt. eigenvalues -- 0.74709 0.75358 0.76490 0.77339 0.77727 Alpha virt. eigenvalues -- 0.78325 0.78584 0.79670 0.82669 0.83200 Alpha virt. eigenvalues -- 0.84094 0.84344 0.88759 0.90820 0.91831 Alpha virt. eigenvalues -- 0.92405 0.93332 0.95565 0.96419 0.96666 Alpha virt. eigenvalues -- 0.98931 0.99540 1.00915 1.03930 1.04433 Alpha virt. eigenvalues -- 1.04917 1.06169 1.06821 1.07908 1.08460 Alpha virt. eigenvalues -- 1.13007 1.14091 1.15401 1.16383 1.16384 Alpha virt. eigenvalues -- 1.17186 1.20074 1.20765 1.22521 1.24722 Alpha virt. eigenvalues -- 1.26078 1.28127 1.28176 1.28615 1.33536 Alpha virt. eigenvalues -- 1.34985 1.36826 1.38736 1.39215 1.40025 Alpha virt. eigenvalues -- 1.40481 1.45436 1.58672 1.70230 1.70346 Alpha virt. eigenvalues -- 1.73534 1.77452 1.77536 1.79832 1.81764 Alpha virt. eigenvalues -- 1.82165 1.84228 1.85186 1.86928 1.89177 Alpha virt. eigenvalues -- 1.90774 1.93569 1.96311 1.97194 1.98484 Alpha virt. eigenvalues -- 2.00687 2.01689 2.02135 2.03673 2.08146 Alpha virt. eigenvalues -- 2.08520 2.09429 2.12101 2.16847 2.19029 Alpha virt. eigenvalues -- 2.21260 2.22373 2.22860 2.23233 2.23730 Alpha virt. eigenvalues -- 2.27466 2.28104 2.30481 2.31723 2.33685 Alpha virt. eigenvalues -- 2.34078 2.43387 2.44575 2.47358 2.51264 Alpha virt. eigenvalues -- 2.54563 2.57737 2.59646 2.61872 2.75256 Alpha virt. eigenvalues -- 2.76860 2.78259 2.79115 2.83853 2.85916 Alpha virt. eigenvalues -- 2.87922 2.89435 2.95222 2.96532 2.97455 Alpha virt. eigenvalues -- 3.00538 3.00567 3.03169 3.03859 3.04030 Alpha virt. eigenvalues -- 3.04599 3.05382 3.07402 3.09123 3.10151 Alpha virt. eigenvalues -- 3.10969 3.11678 3.17742 3.20969 3.21190 Alpha virt. eigenvalues -- 3.22826 3.28210 3.33887 3.37894 3.42347 Alpha virt. eigenvalues -- 3.43197 3.47715 3.53693 3.58468 3.68995 Alpha virt. eigenvalues -- 3.69396 3.72435 3.72904 3.79832 3.87138 Alpha virt. eigenvalues -- 3.87784 3.91850 3.93651 3.95069 4.05871 Alpha virt. eigenvalues -- 4.12581 4.38984 4.40082 4.48818 4.50235 Alpha virt. eigenvalues -- 4.54631 4.66229 4.82060 5.11896 5.29719 Alpha virt. eigenvalues -- 24.69296 24.97674 24.97997 25.14781 25.15097 Alpha virt. eigenvalues -- 25.23093 25.24927 25.31880 25.34091 25.37103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.882027 -0.315101 -0.315826 0.122571 0.125481 0.015247 2 C -0.315101 8.775045 0.690898 -1.196372 -0.499255 -0.924257 3 C -0.315826 0.690898 8.779851 -0.497568 -1.200153 -1.926967 4 C 0.122571 -1.196372 -0.497568 9.077844 -0.557230 -1.639773 5 C 0.125481 -0.499255 -1.200153 -0.557230 9.080695 1.876218 6 C 0.015247 -0.924257 -1.926967 -1.639773 1.876218 13.160940 7 C 0.013615 -1.925913 -0.924957 1.876940 -1.637702 -1.110539 8 C -0.454765 1.386476 0.476924 0.047768 -1.889920 -2.999451 9 C 0.329438 -0.548091 -0.548978 0.438110 0.438665 1.403129 10 C -0.456737 0.477417 1.388280 -1.888376 0.046427 -1.915525 11 H 0.462590 -0.071243 -0.071291 -0.016523 -0.016514 0.029988 12 H -0.141161 0.553803 0.065984 -0.136605 -0.023517 0.005128 13 H -0.141174 0.065906 0.553783 -0.023453 -0.136528 -0.033944 14 H 0.048282 -0.118160 -0.036697 0.424966 0.015816 0.032711 15 H 0.048331 -0.036709 -0.118203 0.015793 0.425061 0.015402 16 H -0.001569 0.029221 0.001470 0.051991 -0.026663 -0.094782 17 H 0.002092 0.000518 0.000511 0.005747 0.005731 -0.020400 18 H -0.001580 0.001464 0.029292 -0.026671 0.052129 -0.013165 7 8 9 10 11 12 1 C 0.013615 -0.454765 0.329438 -0.456737 0.462590 -0.141161 2 C -1.925913 1.386476 -0.548091 0.477417 -0.071243 0.553803 3 C -0.924957 0.476924 -0.548978 1.388280 -0.071291 0.065984 4 C 1.876940 0.047768 0.438110 -1.888376 -0.016523 -0.136605 5 C -1.637702 -1.889920 0.438665 0.046427 -0.016514 -0.023517 6 C -1.110539 -2.999451 1.403129 -1.915525 0.029988 0.005128 7 C 13.162387 -1.917367 1.403983 -3.002255 0.030007 -0.033864 8 C -1.917367 11.596782 -2.226346 1.822021 -0.011356 0.034256 9 C 1.403983 -2.226346 7.400118 -2.229529 0.005497 -0.014397 10 C -3.002255 1.822021 -2.229529 11.600231 -0.011379 0.018831 11 H 0.030007 -0.011356 0.005497 -0.011379 0.472343 -0.010342 12 H -0.033864 0.034256 -0.014397 0.018831 -0.010342 0.489123 13 H 0.005206 0.018785 -0.014385 0.034287 -0.010343 0.003900 14 H 0.015393 -0.030221 0.052628 -0.045806 0.001855 -0.014082 15 H 0.032702 -0.045794 0.052694 -0.030362 0.001855 -0.001372 16 H -0.013073 0.429521 -0.004717 -0.009381 0.000090 0.000751 17 H -0.020489 0.038029 0.290922 0.038050 0.000013 -0.000150 18 H -0.094908 -0.009487 -0.004691 0.429641 0.000090 0.000155 13 14 15 16 17 18 1 C -0.141174 0.048282 0.048331 -0.001569 0.002092 -0.001580 2 C 0.065906 -0.118160 -0.036709 0.029221 0.000518 0.001464 3 C 0.553783 -0.036697 -0.118203 0.001470 0.000511 0.029292 4 C -0.023453 0.424966 0.015793 0.051991 0.005747 -0.026671 5 C -0.136528 0.015816 0.425061 -0.026663 0.005731 0.052129 6 C -0.033944 0.032711 0.015402 -0.094782 -0.020400 -0.013165 7 C 0.005206 0.015393 0.032702 -0.013073 -0.020489 -0.094908 8 C 0.018785 -0.030221 -0.045794 0.429521 0.038029 -0.009487 9 C -0.014385 0.052628 0.052694 -0.004717 0.290922 -0.004691 10 C 0.034287 -0.045806 -0.030362 -0.009381 0.038050 0.429641 11 H -0.010343 0.001855 0.001855 0.000090 0.000013 0.000090 12 H 0.003900 -0.014082 -0.001372 0.000751 -0.000150 0.000155 13 H 0.489064 -0.001370 -0.014069 0.000155 -0.000149 0.000750 14 H -0.001370 0.459336 0.001481 0.003051 0.000209 0.000013 15 H -0.014069 0.001481 0.459334 0.000013 0.000210 0.003061 16 H 0.000155 0.003051 0.000013 0.461281 0.000597 0.000160 17 H -0.000149 0.000209 0.000210 0.000597 0.458150 0.000600 18 H 0.000750 0.000013 0.003061 0.000160 0.000600 0.461277 Mulliken atomic charges: 1 1 C -0.221762 2 C -0.345647 3 C -0.346355 4 C -0.079158 5 C -0.078743 6 C 0.140041 7 C 0.140832 8 C -0.265856 9 C -0.224050 10 C -0.265835 11 H 0.214661 12 H 0.203560 13 H 0.203581 14 H 0.190595 15 H 0.190571 16 H 0.171884 17 H 0.199810 18 H 0.171871 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007101 2 C -0.142087 3 C -0.142774 4 C 0.111437 5 C 0.111828 6 C 0.140041 7 C 0.140832 8 C -0.093972 9 C -0.024240 10 C -0.093964 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1306.7643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1945 Y= -0.8787 Z= 0.0000 Tot= 1.4829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1100 YY= -51.6437 ZZ= -66.7432 XY= 0.7480 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7223 YY= 5.1886 ZZ= -9.9109 XY= 0.7480 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4367 YYY= -5.3065 ZZZ= 0.0000 XYY= 2.5761 XXY= -2.0595 XXZ= 0.0000 XZZ= 1.3704 YZZ= -1.0081 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.4818 YYYY= -723.1370 ZZZZ= -84.1998 XXXY= 129.0171 XXXZ= 0.0000 YYYX= 139.0938 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -259.2467 XXZZ= -204.3260 YYZZ= -168.0519 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.1133 N-N= 4.544702300105D+02 E-N=-1.800950519106D+03 KE= 3.829616876016D+02 Symmetry A' KE= 3.731967708941D+02 Symmetry A" KE= 9.764916707479D+00 1\1\GINC-VIVI\SP\RHF\6-311++G(d,p)\C10H8\LMC\13-Feb-2010\0\\# 6-311++G ** Geom=Connect\\azuleno (MP2|4-31G**)\\0,1\C,0,0.,0.,0.\C,1,1.3948096 \C,1,1.3948562,2,129.706028\C,2,1.3950376,1,128.945085,3,0.,0\C,3,1.39 49893,1,128.925714,2,0.,0\C,4,1.3878853,2,128.736419,1,0.,0\C,5,1.3878 386,3,128.73995,1,0.,0\C,6,1.4010676,4,126.054713,2,180.,0\C,8,1.40118 74,6,108.476846,4,180.,0\C,9,1.4011424,8,110.078687,6,0.,0\H,1,1.08477 71,2,115.149046,3,180.,0\H,2,1.0837382,1,115.501964,3,180.,0\H,3,1.083 7203,1,115.498411,2,180.,0\H,4,1.0867127,2,115.862784,1,180.,0\H,5,1.0 867266,3,115.884343,1,180.,0\H,8,1.0795731,6,125.124401,4,0.,0\H,9,1.0 811045,8,124.957761,6,180.,0\H,10,1.0795737,9,126.397988,8,180.,0\\Ver sion=EM64L-G09RevA.01\State=1-A'\HF=-383.367086\RMSD=7.557e-09\Dipole= -0.5281268,0.,-0.2479223\Quadrupole=3.3120569,-7.3685101,4.0564532,0., -0.4480696,0.\PG=CS [SG(C10H8)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 22 minutes 21.1 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 08:14:30 2010.