Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.01 3-Apr-2004 21-Jun-2004 ****************************************** %CHK=output.chk Default route: Maxdisk=12GB ------------------------------- #N B3LYP/6-31G(d) fchk OPT FREQ ------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Azulene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.80092 1.14233 -0.00003 C -0.00001 2.28467 0. C -1.34086 1.88931 0.00001 C -1.34086 0.39536 -0.00003 C -2.43737 -0.44147 -0.00002 C -3.78039 -0.11288 0. C -4.36347 1.14233 -0.00001 C -3.78039 2.39754 -0.00002 C -2.43738 2.72614 0. H -2.21439 3.77875 -0.00001 H 0.34385 -1.01153 0.00001 H 1.86995 1.14233 -0.00003 H 0.34384 3.29621 0. H -2.21438 -1.49407 0. H -4.46307 -0.94173 0.00003 H -5.43876 1.14233 -0.00002 H -4.46308 3.22639 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,5) 1.3979 estimate D2E/DX2 ! ! R3 R(1,12) 1.0684 estimate D2E/DX2 ! ! R4 R(2,3) 1.3951 estimate D2E/DX2 ! ! R5 R(2,13) 1.069 estimate D2E/DX2 ! ! R6 R(3,4) 1.3979 estimate D2E/DX2 ! ! R7 R(3,14) 1.0684 estimate D2E/DX2 ! ! R8 R(4,5) 1.494 estimate D2E/DX2 ! ! R9 R(4,10) 1.3794 estimate D2E/DX2 ! ! R10 R(5,6) 1.3793 estimate D2E/DX2 ! ! R11 R(6,7) 1.3826 estimate D2E/DX2 ! ! R12 R(6,15) 1.076 estimate D2E/DX2 ! ! R13 R(7,8) 1.384 estimate D2E/DX2 ! ! R14 R(7,16) 1.0738 estimate D2E/DX2 ! ! R15 R(8,9) 1.384 estimate D2E/DX2 ! ! R16 R(8,17) 1.0753 estimate D2E/DX2 ! ! R17 R(9,10) 1.3826 estimate D2E/DX2 ! ! R18 R(9,18) 1.0738 estimate D2E/DX2 ! ! R19 R(10,11) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.607 estimate D2E/DX2 ! ! A2 A(2,1,12) 126.1902 estimate D2E/DX2 ! ! A3 A(5,1,12) 125.2028 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.9289 estimate D2E/DX2 ! ! A5 A(1,2,13) 125.0356 estimate D2E/DX2 ! ! A6 A(3,2,13) 125.0355 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.6071 estimate D2E/DX2 ! ! A8 A(2,3,14) 126.1901 estimate D2E/DX2 ! ! A9 A(4,3,14) 125.2029 estimate D2E/DX2 ! ! A10 A(3,4,5) 106.4287 estimate D2E/DX2 ! ! A11 A(3,4,10) 126.2218 estimate D2E/DX2 ! ! A12 A(5,4,10) 127.3495 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.4284 estimate D2E/DX2 ! ! A14 A(1,5,6) 126.2215 estimate D2E/DX2 ! ! A15 A(4,5,6) 127.3502 estimate D2E/DX2 ! ! A16 A(5,6,7) 128.9019 estimate D2E/DX2 ! ! A17 A(5,6,15) 115.389 estimate D2E/DX2 ! ! A18 A(7,6,15) 115.7091 estimate D2E/DX2 ! ! A19 A(6,7,8) 128.6643 estimate D2E/DX2 ! ! A20 A(6,7,16) 115.7281 estimate D2E/DX2 ! ! A21 A(8,7,16) 115.6075 estimate D2E/DX2 ! ! A22 A(7,8,9) 130.1676 estimate D2E/DX2 ! ! A23 A(7,8,17) 114.9162 estimate D2E/DX2 ! ! A24 A(9,8,17) 114.9162 estimate D2E/DX2 ! ! A25 A(8,9,10) 128.6647 estimate D2E/DX2 ! ! A26 A(8,9,18) 115.6073 estimate D2E/DX2 ! ! A27 A(10,9,18) 115.728 estimate D2E/DX2 ! ! A28 A(4,10,9) 128.9018 estimate D2E/DX2 ! ! A29 A(4,10,11) 115.3889 estimate D2E/DX2 ! ! A30 A(9,10,11) 115.7094 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0032 estimate D2E/DX2 ! ! D2 D(5,1,2,13) -179.9986 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.9989 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -0.0007 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0036 estimate D2E/DX2 ! ! D6 D(2,1,5,6) -179.9998 estimate D2E/DX2 ! ! D7 D(12,1,5,4) 179.9984 estimate D2E/DX2 ! ! D8 D(12,1,5,6) 0.0022 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0013 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.9992 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.9995 estimate D2E/DX2 ! ! D12 D(13,2,3,14) 0.0009 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0009 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9982 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.9986 estimate D2E/DX2 ! ! D16 D(14,3,4,10) 0.0013 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0027 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 179.9989 estimate D2E/DX2 ! ! D19 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,6) -0.0038 estimate D2E/DX2 ! ! D21 D(3,4,10,9) 179.9984 estimate D2E/DX2 ! ! D22 D(3,4,10,11) -0.0008 estimate D2E/DX2 ! ! D23 D(5,4,10,9) 0.0016 estimate D2E/DX2 ! ! D24 D(5,4,10,11) -179.9975 estimate D2E/DX2 ! ! D25 D(1,5,6,7) 179.9975 estimate D2E/DX2 ! ! D26 D(1,5,6,15) -0.0016 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.002 estimate D2E/DX2 ! ! D28 D(4,5,6,15) -179.997 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0012 estimate D2E/DX2 ! ! D30 D(5,6,7,16) -179.999 estimate D2E/DX2 ! ! D31 D(15,6,7,8) -179.9997 estimate D2E/DX2 ! ! D32 D(15,6,7,16) 0.0001 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -0.0015 estimate D2E/DX2 ! ! D34 D(6,7,8,17) 179.9985 estimate D2E/DX2 ! ! D35 D(16,7,8,9) 179.9986 estimate D2E/DX2 ! ! D36 D(16,7,8,17) -0.0014 estimate D2E/DX2 ! ! D37 D(7,8,9,10) -0.0008 estimate D2E/DX2 ! ! D38 D(7,8,9,18) 179.9995 estimate D2E/DX2 ! ! D39 D(17,8,9,10) 179.9991 estimate D2E/DX2 ! ! D40 D(17,8,9,18) -0.0005 estimate D2E/DX2 ! ! D41 D(8,9,10,4) 0.0012 estimate D2E/DX2 ! ! D42 D(8,9,10,11) -179.9997 estimate D2E/DX2 ! ! D43 D(18,9,10,4) -179.9991 estimate D2E/DX2 ! ! D44 D(18,9,10,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.800924 1.142332 -0.000025 3 6 0 -0.000010 2.284672 0.000000 4 6 0 -1.340858 1.889313 0.000011 5 6 0 -1.340861 0.395361 -0.000031 6 6 0 -2.437366 -0.441467 -0.000016 7 6 0 -3.780394 -0.112878 0.000002 8 6 0 -4.363474 1.142327 -0.000013 9 6 0 -3.780394 2.397541 -0.000021 10 6 0 -2.437378 2.726140 0.000000 11 1 0 -2.214393 3.778745 -0.000006 12 1 0 0.343848 -1.011533 0.000006 13 1 0 1.869950 1.142334 -0.000031 14 1 0 0.343838 3.296205 0.000002 15 1 0 -2.214376 -1.494070 -0.000003 16 1 0 -4.463071 -0.941732 0.000029 17 1 0 -5.438763 1.142326 -0.000019 18 1 0 -4.463076 3.226390 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395135 0.000000 3 C 2.284672 1.395147 0.000000 4 C 2.316766 2.268306 1.397921 0.000000 5 C 1.397934 2.268305 2.316760 1.493952 0.000000 6 C 2.477024 3.604850 3.656848 2.575823 1.379349 7 C 3.782079 4.750161 4.476556 3.155963 2.491913 8 C 4.510523 5.164398 4.510518 3.113550 3.113543 9 C 4.476559 4.750160 3.782069 2.491913 3.155954 10 C 3.656864 3.604864 2.477026 1.379361 2.575826 11 H 4.379777 4.005348 2.671282 2.081590 3.494330 12 H 1.068377 2.201829 3.314092 3.354570 2.194902 13 H 2.191264 1.069026 2.191275 3.296554 3.296555 14 H 3.314090 2.201839 1.068377 2.194891 3.354565 15 H 2.671274 4.005328 4.379761 3.494326 2.081581 16 H 4.561344 5.661534 5.507140 4.214621 3.396471 17 H 5.557432 6.239687 5.557426 4.165431 4.165424 18 H 5.507144 5.661536 4.561337 3.396472 4.214612 6 7 8 9 10 6 C 0.000000 7 C 1.382641 0.000000 8 C 2.493651 1.384024 0.000000 9 C 3.140651 2.510419 1.384032 0.000000 10 C 3.167607 3.140655 2.493654 1.382631 0.000000 11 H 4.226098 4.194888 3.401360 2.088081 1.075964 12 H 2.839036 4.221013 5.176678 5.350809 4.658907 13 H 4.589270 5.788086 6.233424 5.788085 4.589283 14 H 4.658893 5.350807 5.176676 4.221005 2.839038 15 H 1.075964 2.088086 3.401354 4.194884 4.226098 16 H 2.086563 1.073800 2.086438 3.408342 4.190074 17 H 3.393639 2.079838 1.075289 2.079844 3.393638 18 H 4.190069 3.408338 2.086442 1.073800 2.086553 11 12 13 14 15 11 H 0.000000 12 H 5.430595 0.000000 13 H 4.861329 2.639722 0.000000 14 H 2.603342 4.307738 2.639731 0.000000 15 H 5.272815 2.603335 4.861311 5.430579 0.000000 16 H 5.228715 4.807426 6.667120 6.408314 2.315536 17 H 4.165005 6.170713 7.308713 6.170711 4.165004 18 H 2.315528 6.408316 6.667121 4.807421 5.228709 16 17 18 16 H 0.000000 17 H 2.301146 0.000000 18 H 4.168122 2.301149 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886984 -1.142334 0.000009 2 6 0 2.687908 -0.000002 -0.000016 3 6 0 1.886974 1.142338 0.000009 4 6 0 0.546126 0.746979 0.000020 5 6 0 0.546123 -0.746973 -0.000022 6 6 0 -0.550382 -1.583801 -0.000007 7 6 0 -1.893410 -1.255212 0.000011 8 6 0 -2.476490 -0.000007 -0.000004 9 6 0 -1.893410 1.255207 -0.000012 10 6 0 -0.550394 1.583806 0.000009 11 1 0 -0.327409 2.636411 0.000003 12 1 0 2.230832 -2.153867 0.000015 13 1 0 3.756934 0.000000 -0.000022 14 1 0 2.230822 2.153871 0.000011 15 1 0 -0.327392 -2.636404 0.000006 16 1 0 -2.576087 -2.084066 0.000038 17 1 0 -3.551779 -0.000008 -0.000010 18 1 0 -2.576092 2.084056 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8905078 1.2737284 0.8841290 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2672461151 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -385.835544597 A.U. after 15 cycles Convg = 0.6093D-08 -V/T = 2.0086 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20197 -10.20197 -10.20051 -10.19099 -10.19097 Alpha occ. eigenvalues -- -10.18931 -10.18904 -10.17945 -10.16600 -10.16599 Alpha occ. eigenvalues -- -0.87301 -0.82381 -0.78795 -0.73630 -0.70255 Alpha occ. eigenvalues -- -0.64619 -0.61751 -0.55071 -0.54559 -0.51253 Alpha occ. eigenvalues -- -0.49569 -0.45425 -0.45186 -0.40531 -0.39175 Alpha occ. eigenvalues -- -0.38586 -0.37286 -0.37058 -0.35562 -0.32882 Alpha occ. eigenvalues -- -0.32857 -0.29930 -0.22919 -0.19025 Alpha virt. eigenvalues -- -0.06501 -0.03219 0.08438 0.09113 0.11793 Alpha virt. eigenvalues -- 0.13425 0.13575 0.15849 0.15972 0.17119 Alpha virt. eigenvalues -- 0.18259 0.20626 0.20661 0.22817 0.27737 Alpha virt. eigenvalues -- 0.29476 0.30797 0.34767 0.36968 0.38930 Alpha virt. eigenvalues -- 0.42627 0.45123 0.46266 0.50317 0.52470 Alpha virt. eigenvalues -- 0.55251 0.55867 0.56789 0.56841 0.59155 Alpha virt. eigenvalues -- 0.60486 0.61206 0.61664 0.62147 0.62479 Alpha virt. eigenvalues -- 0.63578 0.63618 0.65184 0.67136 0.67836 Alpha virt. eigenvalues -- 0.69747 0.70179 0.74958 0.80525 0.83145 Alpha virt. eigenvalues -- 0.84690 0.85431 0.86099 0.86545 0.87016 Alpha virt. eigenvalues -- 0.87916 0.89367 0.91165 0.93486 0.97381 Alpha virt. eigenvalues -- 1.01347 1.01871 1.03766 1.04286 1.06845 Alpha virt. eigenvalues -- 1.07945 1.16747 1.17751 1.20501 1.28936 Alpha virt. eigenvalues -- 1.29153 1.29633 1.35874 1.36240 1.38596 Alpha virt. eigenvalues -- 1.40627 1.43241 1.44282 1.47420 1.48122 Alpha virt. eigenvalues -- 1.48176 1.51646 1.56381 1.61814 1.67262 Alpha virt. eigenvalues -- 1.68435 1.75275 1.78970 1.85567 1.88079 Alpha virt. eigenvalues -- 1.89482 1.92852 1.94793 1.95374 1.97631 Alpha virt. eigenvalues -- 2.01971 2.03273 2.06373 2.07769 2.14215 Alpha virt. eigenvalues -- 2.14744 2.18093 2.22918 2.23674 2.24787 Alpha virt. eigenvalues -- 2.26828 2.32669 2.36311 2.38807 2.43464 Alpha virt. eigenvalues -- 2.46849 2.48673 2.54625 2.56004 2.66109 Alpha virt. eigenvalues -- 2.68244 2.73291 2.74370 2.74868 2.75119 Alpha virt. eigenvalues -- 2.83266 2.89736 2.92737 3.09682 3.20361 Alpha virt. eigenvalues -- 3.32465 3.36871 4.05921 4.10735 4.13319 Alpha virt. eigenvalues -- 4.14385 4.17346 4.25340 4.32090 4.49626 Alpha virt. eigenvalues -- 4.64344 4.73177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149404 0.508613 -0.116338 -0.030337 0.454544 -0.108069 2 C 0.508613 4.904776 0.508601 -0.027522 -0.027522 0.007433 3 C -0.116338 0.508601 5.149415 0.454551 -0.030336 0.021362 4 C -0.030337 -0.027522 0.454551 4.818014 0.365616 -0.051314 5 C 0.454544 -0.027522 -0.030336 0.365616 4.818014 0.436672 6 C -0.108069 0.007433 0.021362 -0.051314 0.436672 5.156808 7 C 0.007700 -0.000248 -0.000738 -0.011058 0.008367 0.473662 8 C 0.000071 0.000005 0.000071 -0.015929 -0.015930 -0.028071 9 C -0.000738 -0.000248 0.007700 0.008366 -0.011058 -0.006893 10 C 0.021361 0.007433 -0.108070 0.436666 -0.051311 -0.037989 11 H -0.000083 0.000116 -0.012395 -0.043159 0.006083 -0.000403 12 H 0.363606 -0.049645 0.005652 0.006220 -0.047359 -0.007271 13 H -0.045299 0.358764 -0.045299 0.005677 0.005677 -0.000174 14 H 0.005652 -0.049645 0.363606 -0.047359 0.006220 -0.000180 15 H -0.012395 0.000116 -0.000083 0.006083 -0.043159 0.353083 16 H -0.000209 0.000003 0.000001 -0.000027 0.005532 -0.042265 17 H 0.000002 0.000000 0.000002 -0.000035 -0.000035 0.006785 18 H 0.000001 0.000003 -0.000209 0.005532 -0.000027 -0.000056 7 8 9 10 11 12 1 C 0.007700 0.000071 -0.000738 0.021361 -0.000083 0.363606 2 C -0.000248 0.000005 -0.000248 0.007433 0.000116 -0.049645 3 C -0.000738 0.000071 0.007700 -0.108070 -0.012395 0.005652 4 C -0.011058 -0.015929 0.008366 0.436666 -0.043159 0.006220 5 C 0.008367 -0.015930 -0.011058 -0.051311 0.006083 -0.047359 6 C 0.473662 -0.028071 -0.006893 -0.037989 -0.000403 -0.007271 7 C 4.912024 0.529640 -0.036238 -0.006893 -0.000040 0.000095 8 C 0.529640 4.854920 0.529628 -0.028072 0.006729 0.000006 9 C -0.036238 0.529628 4.912024 0.473675 -0.051953 -0.000005 10 C -0.006893 -0.028072 0.473675 5.156794 0.353084 -0.000180 11 H -0.000040 0.006729 -0.051953 0.353084 0.609769 0.000004 12 H 0.000095 0.000006 -0.000005 -0.000180 0.000004 0.607170 13 H 0.000004 0.000000 0.000004 -0.000174 -0.000006 -0.002941 14 H -0.000005 0.000006 0.000095 -0.007271 0.004940 -0.000126 15 H -0.051953 0.006729 -0.000040 -0.000403 0.000006 0.004940 16 H 0.356932 -0.044761 0.006643 -0.000056 0.000005 -0.000002 17 H -0.044952 0.354847 -0.044952 0.006785 -0.000232 0.000000 18 H 0.006644 -0.044761 0.356932 -0.042265 -0.009006 0.000000 13 14 15 16 17 18 1 C -0.045299 0.005652 -0.012395 -0.000209 0.000002 0.000001 2 C 0.358764 -0.049645 0.000116 0.000003 0.000000 0.000003 3 C -0.045299 0.363606 -0.000083 0.000001 0.000002 -0.000209 4 C 0.005677 -0.047359 0.006083 -0.000027 -0.000035 0.005532 5 C 0.005677 0.006220 -0.043159 0.005532 -0.000035 -0.000027 6 C -0.000174 -0.000180 0.353083 -0.042265 0.006785 -0.000056 7 C 0.000004 -0.000005 -0.051953 0.356932 -0.044952 0.006644 8 C 0.000000 0.000006 0.006729 -0.044761 0.354847 -0.044761 9 C 0.000004 0.000095 -0.000040 0.006643 -0.044952 0.356932 10 C -0.000174 -0.007271 -0.000403 -0.000056 0.006785 -0.042265 11 H -0.000006 0.004940 0.000006 0.000005 -0.000232 -0.009006 12 H -0.002941 -0.000126 0.004940 -0.000002 0.000000 0.000000 13 H 0.600904 -0.002941 -0.000006 0.000000 0.000000 0.000000 14 H -0.002941 0.607170 0.000004 0.000000 0.000000 -0.000002 15 H -0.000006 0.000004 0.609768 -0.009006 -0.000232 0.000005 16 H 0.000000 0.000000 -0.009006 0.607430 -0.010171 -0.000216 17 H 0.000000 0.000000 -0.000232 -0.010171 0.608037 -0.010170 18 H 0.000000 -0.000002 0.000005 -0.000216 -0.010170 0.607431 Mulliken atomic charges: 1 1 C -0.197486 2 C -0.141035 3 C -0.197492 4 C 0.120015 5 C 0.120013 6 C -0.173119 7 C -0.142942 8 C -0.105126 9 C -0.142943 10 C -0.173113 11 H 0.136545 12 H 0.119835 13 H 0.125813 14 H 0.119835 15 H 0.136545 16 H 0.130167 17 H 0.134322 18 H 0.130166 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077651 2 C -0.015222 3 C -0.077657 4 C 0.120015 5 C 0.120013 6 C -0.036574 7 C -0.012775 8 C 0.029195 9 C -0.012777 10 C -0.036568 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1287.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0585 Y= 0.0000 Z= 0.0000 Tot= 1.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3913 YY= -50.6107 ZZ= -61.9464 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2582 YY= 4.0388 ZZ= -7.2969 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0765 YYY= -0.0001 ZZZ= 0.0000 XYY= -2.2463 XXY= 0.0000 XXZ= -0.0002 XZZ= -0.9331 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1050.0786 YYYY= -505.8477 ZZZZ= -64.2069 XXXY= 0.0002 XXXZ= -0.0004 YYYX= 0.0001 YYYZ= -0.0007 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -265.5063 XXZZ= -222.8681 YYZZ= -112.3178 XXYZ= -0.0008 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 4.572672461151D+02 E-N=-1.807932941912D+03 KE= 3.825404122084D+02 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001189326 0.001000618 -0.000006378 2 6 -0.001872711 0.000003388 0.000004291 3 6 -0.001182015 -0.001002306 -0.000000115 4 6 0.003344489 -0.004473415 -0.000005966 5 6 0.003354323 0.004474646 0.000008647 6 6 0.002555154 -0.001225529 0.000001041 7 6 -0.002408210 -0.001278661 -0.000000380 8 6 -0.003320819 0.000001857 -0.000000039 9 6 -0.002412398 0.001276403 -0.000000055 10 6 0.002563028 0.001223181 -0.000000633 11 1 0.002338038 0.009882366 0.000000759 12 1 0.003475585 -0.010818771 -0.000000472 13 1 0.011839639 0.000000195 -0.000000151 14 1 0.003475863 0.010818723 0.000000044 15 1 0.002338239 -0.009883055 -0.000000465 16 1 -0.006425028 -0.007893263 -0.000000380 17 1 -0.010048083 0.000000182 0.000000224 18 1 -0.006425771 0.007893439 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.011839639 RMS 0.004358149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015826163 RMS 0.005161532 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01633 0.01885 0.01926 0.02132 0.02135 Eigenvalues --- 0.02140 0.02153 0.02300 0.02304 0.02309 Eigenvalues --- 0.02311 0.02321 0.02340 0.02342 0.02348 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22200 0.22924 0.24016 0.24739 0.31110 Eigenvalues --- 0.36486 0.36486 0.36570 0.36754 0.36754 Eigenvalues --- 0.37353 0.37436 0.37436 0.40935 0.43355 Eigenvalues --- 0.45181 0.45999 0.46031 0.46318 0.48410 Eigenvalues --- 0.48607 0.49016 0.490201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68727900D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02256592 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 0.00861 0.00000 0.01902 0.01903 2.65545 R2 2.64171 0.00777 0.00000 0.01644 0.01644 2.65815 R3 2.01894 0.01136 0.00000 0.02990 0.02990 2.04884 R4 2.63645 0.00860 0.00000 0.01902 0.01902 2.65547 R5 2.02017 0.01184 0.00000 0.03122 0.03122 2.05139 R6 2.64169 0.00777 0.00000 0.01645 0.01645 2.65814 R7 2.01894 0.01136 0.00000 0.02990 0.02990 2.04884 R8 2.82316 0.00628 0.00000 0.01641 0.01639 2.83955 R9 2.60661 0.01327 0.00000 0.02621 0.02620 2.63281 R10 2.60659 0.01327 0.00000 0.02622 0.02621 2.63280 R11 2.61281 0.01582 0.00000 0.03234 0.03234 2.64516 R12 2.03328 0.01015 0.00000 0.02740 0.02740 2.06068 R13 2.61543 0.01399 0.00000 0.02926 0.02928 2.64470 R14 2.02919 0.01018 0.00000 0.02727 0.02727 2.05646 R15 2.61544 0.01399 0.00000 0.02926 0.02927 2.64471 R16 2.03200 0.01005 0.00000 0.02706 0.02706 2.05906 R17 2.61279 0.01583 0.00000 0.03235 0.03235 2.64514 R18 2.02919 0.01018 0.00000 0.02727 0.02727 2.05646 R19 2.03328 0.01015 0.00000 0.02740 0.02740 2.06068 A1 1.89555 -0.00028 0.00000 -0.00097 -0.00097 1.89458 A2 2.20243 0.00033 0.00000 0.00165 0.00165 2.20409 A3 2.18520 -0.00006 0.00000 -0.00068 -0.00068 2.18452 A4 1.91862 -0.00050 0.00000 -0.00013 -0.00012 1.91850 A5 2.18228 0.00025 0.00000 0.00006 0.00006 2.18234 A6 2.18228 0.00025 0.00000 0.00006 0.00006 2.18234 A7 1.89555 -0.00028 0.00000 -0.00097 -0.00097 1.89458 A8 2.20243 0.00033 0.00000 0.00165 0.00165 2.20408 A9 2.18520 -0.00005 0.00000 -0.00068 -0.00068 2.18453 A10 1.85753 0.00052 0.00000 0.00103 0.00103 1.85857 A11 2.20299 -0.00092 0.00000 -0.00089 -0.00088 2.20211 A12 2.22267 0.00040 0.00000 -0.00014 -0.00016 2.22251 A13 1.85753 0.00052 0.00000 0.00104 0.00104 1.85856 A14 2.20298 -0.00092 0.00000 -0.00089 -0.00087 2.20211 A15 2.22268 0.00040 0.00000 -0.00014 -0.00016 2.22252 A16 2.24976 0.00093 0.00000 0.00300 0.00300 2.25276 A17 2.01392 -0.00071 0.00000 -0.00297 -0.00297 2.01095 A18 2.01951 -0.00022 0.00000 -0.00003 -0.00003 2.01948 A19 2.24562 -0.00037 0.00000 0.00000 0.00001 2.24563 A20 2.01984 0.00012 0.00000 -0.00036 -0.00037 2.01947 A21 2.01773 0.00024 0.00000 0.00036 0.00035 2.01809 A22 2.27185 -0.00192 0.00000 -0.00572 -0.00570 2.26615 A23 2.00567 0.00096 0.00000 0.00286 0.00285 2.00852 A24 2.00567 0.00096 0.00000 0.00286 0.00285 2.00851 A25 2.24562 -0.00037 0.00000 0.00000 0.00001 2.24563 A26 2.01773 0.00024 0.00000 0.00036 0.00035 2.01808 A27 2.01983 0.00012 0.00000 -0.00036 -0.00036 2.01947 A28 2.24976 0.00093 0.00000 0.00301 0.00300 2.25276 A29 2.01392 -0.00071 0.00000 -0.00297 -0.00297 2.01095 A30 2.01951 -0.00022 0.00000 -0.00003 -0.00003 2.01948 D1 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D2 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00004 D6 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14155 D7 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D8 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D9 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D10 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D14 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D17 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D18 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D19 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D20 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D21 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D22 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D23 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D24 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D25 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D26 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D31 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D33 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D35 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D36 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D38 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D39 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D42 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D43 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D44 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.015826 0.000450 NO RMS Force 0.005162 0.000300 NO Maximum Displacement 0.082647 0.001800 NO RMS Displacement 0.022566 0.001200 NO Predicted change in Energy=-2.881329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017380 -0.008193 -0.000039 2 6 0 0.824155 1.142335 0.000000 3 6 0 0.017373 2.292866 0.000010 4 6 0 -1.331412 1.893648 -0.000008 5 6 0 -1.331413 0.391024 -0.000008 6 6 0 -2.439079 -0.454041 0.000010 7 6 0 -3.799670 -0.125242 0.000016 8 6 0 -4.392891 1.142328 -0.000009 9 6 0 -3.799671 2.409904 -0.000031 10 6 0 -2.439088 2.738710 -0.000024 11 1 0 -2.210103 3.804860 -0.000024 12 1 0 0.364560 -1.035300 -0.000064 13 1 0 1.909703 1.142337 0.000005 14 1 0 0.364554 3.319974 0.000023 15 1 0 -2.210091 -1.520190 0.000012 16 1 0 -4.488827 -0.967446 0.000035 17 1 0 -5.482498 1.142328 -0.000012 18 1 0 -4.488835 3.252104 -0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405205 0.000000 3 C 2.301059 1.405212 0.000000 4 C 2.331574 2.282749 1.406626 0.000000 5 C 1.406633 2.282749 2.331572 1.502624 0.000000 6 C 2.496591 3.632783 3.685058 2.595875 1.393218 7 C 3.818844 4.794425 4.518525 3.188764 2.521671 8 C 4.557871 5.217047 4.557869 3.152323 3.152318 9 C 4.518526 4.794424 3.818838 2.521671 3.188758 10 C 3.685066 3.632791 2.496593 1.393225 2.595876 11 H 4.415999 4.036801 2.692169 2.103527 3.525106 12 H 1.084198 2.225606 3.346227 3.384533 2.216016 13 H 2.214634 1.085547 2.214640 3.327055 3.327056 14 H 3.346225 2.225611 1.084198 2.216011 3.384531 15 H 2.692167 4.036792 4.415993 3.525105 2.103524 16 H 4.607176 5.716551 5.561967 4.260884 3.437252 17 H 5.618928 6.306653 5.618925 4.218530 4.218526 18 H 5.561969 5.716554 4.607173 3.437255 4.260879 6 7 8 9 10 6 C 0.000000 7 C 1.399756 0.000000 8 C 2.523049 1.399516 0.000000 9 C 3.170709 2.535146 1.399522 0.000000 10 C 3.192751 3.170710 2.523051 1.399750 0.000000 11 H 4.265051 4.239389 3.442912 2.114858 1.090463 12 H 2.863259 4.262514 5.232152 5.404652 4.701446 13 H 4.632529 5.848392 6.302594 5.848391 4.632535 14 H 4.701441 5.404653 5.232154 4.262511 2.863263 15 H 1.090463 2.114862 3.442908 4.239388 4.265052 16 H 2.113067 1.088230 2.111954 3.446945 4.235212 17 H 3.436683 2.106808 1.089606 2.106812 3.436681 18 H 4.235210 3.446942 2.111956 1.088230 2.113063 11 12 13 14 15 11 H 0.000000 12 H 5.482339 0.000000 13 H 4.905286 2.670126 0.000000 14 H 2.619919 4.355274 2.670128 0.000000 15 H 5.325050 2.619914 4.905278 5.482334 0.000000 16 H 5.288429 4.853862 6.737386 6.475900 2.344816 17 H 4.218725 6.239403 7.392200 6.239404 4.218726 18 H 2.344815 6.475900 6.737388 4.853864 5.288427 16 17 18 16 H 0.000000 17 H 2.332065 0.000000 18 H 4.219550 2.332063 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903959 -1.150528 0.000031 2 6 0 -2.710735 -0.000002 -0.000009 3 6 0 -1.903954 1.150531 -0.000018 4 6 0 -0.555169 0.751314 0.000000 5 6 0 -0.555166 -0.751310 0.000000 6 6 0 0.552500 -1.596374 -0.000019 7 6 0 1.913091 -1.267574 -0.000024 8 6 0 2.506312 -0.000004 0.000001 9 6 0 1.913090 1.267572 0.000022 10 6 0 0.552506 1.596376 0.000015 11 1 0 0.323521 2.662526 0.000016 12 1 0 -2.251138 -2.177636 0.000056 13 1 0 -3.796283 0.000000 -0.000014 14 1 0 -2.251136 2.177638 -0.000031 15 1 0 0.323513 -2.662524 -0.000020 16 1 0 2.602249 -2.109778 -0.000043 17 1 0 3.595918 -0.000003 0.000003 18 1 0 2.602253 2.109772 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8414482 1.2486517 0.8674554 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.9247738487 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -385.838139795 A.U. after 16 cycles Convg = 0.4294D-08 -V/T = 2.0100 S**2 = 0.0000 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484119 0.000411086 0.000003807 2 6 -0.000809836 0.000001938 -0.000002577 3 6 -0.000480315 -0.000412476 -0.000000145 4 6 0.000045705 -0.000368907 0.000002186 5 6 0.000051025 0.000369292 -0.000003637 6 6 -0.000248885 0.000814680 -0.000001272 7 6 0.000674224 0.000673720 0.000000101 8 6 0.000786019 0.000001512 0.000000111 9 6 0.000671358 -0.000675441 0.000000095 10 6 -0.000244839 -0.000815422 0.000000889 11 1 -0.000187213 -0.000231925 -0.000000459 12 1 -0.000122298 0.000332714 0.000000661 13 1 -0.000347296 -0.000000025 -0.000000073 14 1 -0.000122413 -0.000332726 0.000000001 15 1 -0.000187061 0.000232027 0.000000332 16 1 0.000307688 0.000169372 -0.000000106 17 1 0.000390452 -0.000000053 0.000000043 18 1 0.000307803 -0.000169367 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815422 RMS 0.000348804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001604103 RMS 0.000451980 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.01D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 Eigenvalues --- 0.01633 0.01885 0.01926 0.02132 0.02135 Eigenvalues --- 0.02140 0.02153 0.02300 0.02304 0.02309 Eigenvalues --- 0.02311 0.02321 0.02340 0.02342 0.02348 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21998 0.22000 Eigenvalues --- 0.22192 0.22931 0.24019 0.24740 0.31184 Eigenvalues --- 0.36457 0.36486 0.36590 0.36754 0.36761 Eigenvalues --- 0.37343 0.37432 0.37436 0.40990 0.43448 Eigenvalues --- 0.45225 0.46050 0.46318 0.46648 0.48411 Eigenvalues --- 0.48697 0.49017 0.523821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00225346D-05. Quartic linear search produced a step of -0.07073. Iteration 1 RMS(Cart)= 0.00199484 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65545 -0.00081 -0.00135 -0.00029 -0.00164 2.65381 R2 2.65815 -0.00118 -0.00116 -0.00122 -0.00238 2.65577 R3 2.04884 -0.00035 -0.00211 0.00122 -0.00089 2.04795 R4 2.65547 -0.00082 -0.00135 -0.00030 -0.00164 2.65382 R5 2.05139 -0.00035 -0.00221 0.00133 -0.00088 2.05051 R6 2.65814 -0.00118 -0.00116 -0.00121 -0.00238 2.65576 R7 2.04884 -0.00035 -0.00211 0.00122 -0.00089 2.04795 R8 2.83955 -0.00124 -0.00116 -0.00226 -0.00341 2.83613 R9 2.63281 -0.00134 -0.00185 -0.00064 -0.00249 2.63032 R10 2.63280 -0.00133 -0.00185 -0.00064 -0.00249 2.63031 R11 2.64516 -0.00160 -0.00229 -0.00078 -0.00307 2.64208 R12 2.06068 -0.00027 -0.00194 0.00125 -0.00069 2.05999 R13 2.64470 -0.00131 -0.00207 -0.00049 -0.00256 2.64214 R14 2.05646 -0.00033 -0.00193 0.00109 -0.00084 2.05562 R15 2.64471 -0.00132 -0.00207 -0.00049 -0.00256 2.64215 R16 2.05906 -0.00039 -0.00191 0.00091 -0.00100 2.05805 R17 2.64514 -0.00160 -0.00229 -0.00078 -0.00307 2.64208 R18 2.05646 -0.00033 -0.00193 0.00109 -0.00084 2.05562 R19 2.06068 -0.00027 -0.00194 0.00125 -0.00069 2.05999 A1 1.89458 -0.00017 0.00007 -0.00072 -0.00065 1.89393 A2 2.20409 0.00009 -0.00012 0.00049 0.00038 2.20446 A3 2.18452 0.00007 0.00005 0.00023 0.00027 2.18480 A4 1.91850 0.00007 0.00001 0.00030 0.00030 1.91880 A5 2.18234 -0.00003 0.00000 -0.00015 -0.00015 2.18219 A6 2.18234 -0.00003 0.00000 -0.00015 -0.00015 2.18219 A7 1.89458 -0.00017 0.00007 -0.00072 -0.00065 1.89393 A8 2.20408 0.00009 -0.00012 0.00049 0.00038 2.20446 A9 2.18453 0.00007 0.00005 0.00022 0.00027 2.18480 A10 1.85857 0.00013 -0.00007 0.00057 0.00050 1.85906 A11 2.20211 -0.00013 0.00006 -0.00065 -0.00059 2.20152 A12 2.22251 -0.00001 0.00001 0.00008 0.00009 2.22260 A13 1.85856 0.00013 -0.00007 0.00057 0.00050 1.85906 A14 2.20211 -0.00013 0.00006 -0.00065 -0.00059 2.20152 A15 2.22252 -0.00001 0.00001 0.00008 0.00009 2.22261 A16 2.25276 -0.00004 -0.00021 0.00009 -0.00012 2.25264 A17 2.01095 0.00016 0.00021 0.00066 0.00087 2.01182 A18 2.01948 -0.00012 0.00000 -0.00075 -0.00075 2.01873 A19 2.24563 0.00004 0.00000 0.00008 0.00008 2.24571 A20 2.01947 -0.00016 0.00003 -0.00085 -0.00082 2.01865 A21 2.01809 0.00011 -0.00002 0.00077 0.00074 2.01883 A22 2.26615 0.00001 0.00040 -0.00050 -0.00010 2.26605 A23 2.00852 -0.00001 -0.00020 0.00025 0.00005 2.00857 A24 2.00851 -0.00001 -0.00020 0.00025 0.00005 2.00857 A25 2.24563 0.00004 0.00000 0.00008 0.00008 2.24571 A26 2.01808 0.00011 -0.00002 0.00077 0.00074 2.01882 A27 2.01947 -0.00016 0.00003 -0.00085 -0.00082 2.01865 A28 2.25276 -0.00004 -0.00021 0.00009 -0.00012 2.25264 A29 2.01095 0.00016 0.00021 0.00066 0.00087 2.01182 A30 2.01948 -0.00012 0.00000 -0.00075 -0.00075 2.01873 D1 -0.00004 0.00000 0.00001 0.00006 0.00007 0.00004 D2 3.14157 0.00000 0.00000 0.00003 0.00004 -3.14158 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.00004 0.00000 -0.00001 -0.00008 -0.00009 -0.00004 D6 -3.14155 0.00000 0.00000 -0.00004 -0.00005 3.14158 D7 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -0.00004 0.00000 0.00001 0.00007 0.00007 0.00004 D18 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D19 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D20 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D21 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D24 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D25 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D26 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D27 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 D28 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14157 D29 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14159 D32 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D38 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D39 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D42 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.006004 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-1.924073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015339 -0.007604 0.000008 2 6 0 0.821442 1.142336 -0.000019 3 6 0 0.015333 2.292277 -0.000015 4 6 0 -1.332047 1.892744 -0.000002 5 6 0 -1.332047 0.391927 -0.000018 6 6 0 -2.438588 -0.452439 -0.000014 7 6 0 -3.797590 -0.123983 -0.000007 8 6 0 -4.390302 1.142328 -0.000010 9 6 0 -3.797592 2.408646 -0.000011 10 6 0 -2.438596 2.737107 -0.000004 11 1 0 -2.210515 3.803077 -0.000007 12 1 0 0.362138 -1.034342 0.000022 13 1 0 1.906525 1.142338 -0.000022 14 1 0 0.362132 3.319016 -0.000021 15 1 0 -2.210504 -1.518408 -0.000007 16 1 0 -4.485800 -0.966391 0.000002 17 1 0 -5.479377 1.142328 -0.000011 18 1 0 -4.485807 3.251049 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404337 0.000000 3 C 2.299881 1.404342 0.000000 4 C 2.329543 2.280489 1.405368 0.000000 5 C 1.405373 2.280488 2.329541 1.500817 0.000000 6 C 2.493920 3.629201 3.681738 2.593128 1.391900 7 C 3.814705 4.789469 4.514056 3.185293 2.518941 8 C 4.553243 5.211744 4.553241 3.148975 3.148972 9 C 4.514057 4.789469 3.814701 2.518941 3.185289 10 C 3.681743 3.629207 2.493921 1.391904 2.593129 11 H 4.413130 4.033895 2.690152 2.102636 3.522449 12 H 1.083726 2.224610 3.344648 3.382026 2.214612 13 H 2.213358 1.085084 2.213361 3.324374 3.324375 14 H 3.344647 2.224613 1.083726 2.214609 3.382025 15 H 2.690151 4.033888 4.413125 3.522449 2.102634 16 H 4.602122 5.710826 5.556898 4.256854 3.433829 17 H 5.613755 6.300819 5.613753 4.214673 4.214671 18 H 5.556900 5.710829 4.602120 3.433831 4.256851 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.520411 1.398161 0.000000 9 C 3.167443 2.532629 1.398165 0.000000 10 C 3.189545 3.167444 2.520412 1.398126 0.000000 11 H 4.261623 4.235635 3.439630 2.112641 1.090098 12 H 2.860538 4.258179 5.227196 5.399771 4.697652 13 H 4.628533 5.842987 6.296827 5.842986 4.628538 14 H 4.697648 5.399771 5.227198 4.258178 2.860541 15 H 1.090098 2.112643 3.439627 4.235635 4.261623 16 H 2.110740 1.087788 2.110880 3.444488 4.231659 17 H 3.433610 2.105220 1.089075 2.105222 3.433609 18 H 4.231658 3.444486 2.110882 1.087788 2.110737 11 12 13 14 15 11 H 0.000000 12 H 5.478975 0.000000 13 H 4.901995 2.668909 0.000000 14 H 2.617791 4.353358 2.668909 0.000000 15 H 5.321485 2.617787 4.901990 5.478971 0.000000 16 H 5.284386 4.848414 6.731163 6.470483 2.341301 17 H 4.214859 6.233874 7.385902 6.233875 4.214860 18 H 2.341301 6.470483 6.731165 4.848416 5.284385 16 17 18 16 H 0.000000 17 H 2.331071 0.000000 18 H 4.217439 2.331069 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901942 -1.149939 0.000017 2 6 0 2.708046 -0.000001 -0.000009 3 6 0 1.901939 1.149941 -0.000006 4 6 0 0.554558 0.750410 0.000007 5 6 0 0.554557 -0.750407 -0.000009 6 6 0 -0.551985 -1.594772 -0.000005 7 6 0 -1.910987 -1.266315 0.000002 8 6 0 -2.503698 -0.000003 -0.000001 9 6 0 -1.910986 1.266314 -0.000002 10 6 0 -0.551990 1.594773 0.000005 11 1 0 -0.323908 2.660743 0.000002 12 1 0 2.248740 -2.176679 0.000031 13 1 0 3.793130 0.000001 -0.000013 14 1 0 2.248739 2.176679 -0.000012 15 1 0 -0.323903 -2.660742 0.000002 16 1 0 -2.599198 -2.108722 0.000011 17 1 0 -3.592773 -0.000002 -0.000002 18 1 0 -2.599201 2.108717 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8462632 1.2512463 0.8691563 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3408486962 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -385.838159650 A.U. after 14 cycles Convg = 0.6021D-08 -V/T = 2.0099 S**2 = 0.0000 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017561 -0.000056276 -0.000004076 2 6 0.000090263 0.000001350 0.000002597 3 6 0.000020093 0.000055332 0.000000263 4 6 -0.000017697 -0.000175313 -0.000003742 5 6 -0.000014424 0.000175485 0.000005372 6 6 -0.000029818 0.000015942 0.000000848 7 6 0.000003313 0.000049053 -0.000000318 8 6 -0.000027704 0.000001170 -0.000000024 9 6 0.000001283 -0.000050460 0.000000036 10 6 -0.000027093 -0.000016298 -0.000000600 11 1 -0.000009241 0.000006326 0.000000396 12 1 -0.000007216 0.000024610 -0.000000476 13 1 0.000008596 -0.000000044 -0.000000007 14 1 -0.000007329 -0.000024568 0.000000024 15 1 -0.000009133 -0.000006302 -0.000000291 16 1 0.000003176 -0.000012451 -0.000000222 17 1 0.000002089 -0.000000060 0.000000069 18 1 0.000003281 0.000012503 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175485 RMS 0.000040152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152763 RMS 0.000024759 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.03D+00 RLast= 9.29D-03 DXMaxT set to 3.46D-01 Eigenvalues --- 0.01633 0.01884 0.01926 0.02132 0.02135 Eigenvalues --- 0.02140 0.02153 0.02300 0.02304 0.02309 Eigenvalues --- 0.02311 0.02321 0.02340 0.02342 0.02348 Eigenvalues --- 0.15948 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21979 0.22000 Eigenvalues --- 0.22227 0.22986 0.24019 0.24741 0.30426 Eigenvalues --- 0.36362 0.36486 0.36557 0.36716 0.36754 Eigenvalues --- 0.37258 0.37380 0.37436 0.40986 0.43384 Eigenvalues --- 0.45218 0.45784 0.46318 0.46830 0.48411 Eigenvalues --- 0.48702 0.49017 0.527321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.80685049D-07. Quartic linear search produced a step of 0.00363. Iteration 1 RMS(Cart)= 0.00013899 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65381 0.00004 -0.00001 0.00009 0.00009 2.65390 R2 2.65577 0.00006 -0.00001 0.00013 0.00012 2.65589 R3 2.04795 -0.00003 0.00000 -0.00007 -0.00007 2.04787 R4 2.65382 0.00004 -0.00001 0.00009 0.00008 2.65390 R5 2.05051 0.00001 0.00000 0.00002 0.00002 2.05053 R6 2.65576 0.00007 -0.00001 0.00014 0.00013 2.65589 R7 2.04795 -0.00003 0.00000 -0.00007 -0.00007 2.04787 R8 2.83613 -0.00015 -0.00001 -0.00049 -0.00050 2.83563 R9 2.63032 0.00004 -0.00001 0.00007 0.00006 2.63038 R10 2.63031 0.00004 -0.00001 0.00007 0.00007 2.63038 R11 2.64208 0.00000 -0.00001 0.00001 -0.00001 2.64208 R12 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 R13 2.64214 -0.00004 -0.00001 -0.00008 -0.00009 2.64205 R14 2.05562 0.00001 0.00000 0.00002 0.00002 2.05564 R15 2.64215 -0.00004 -0.00001 -0.00008 -0.00009 2.64206 R16 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R17 2.64208 0.00000 -0.00001 0.00001 0.00000 2.64207 R18 2.05562 0.00001 0.00000 0.00002 0.00002 2.05564 R19 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 A1 1.89393 0.00001 0.00000 0.00005 0.00004 1.89397 A2 2.20446 0.00000 0.00000 -0.00003 -0.00003 2.20443 A3 2.18480 0.00000 0.00000 -0.00002 -0.00002 2.18478 A4 1.91880 -0.00005 0.00000 -0.00020 -0.00020 1.91861 A5 2.18219 0.00003 0.00000 0.00010 0.00010 2.18229 A6 2.18219 0.00003 0.00000 0.00010 0.00010 2.18229 A7 1.89393 0.00001 0.00000 0.00005 0.00004 1.89397 A8 2.20446 0.00000 0.00000 -0.00003 -0.00003 2.20443 A9 2.18480 0.00000 0.00000 -0.00002 -0.00002 2.18478 A10 1.85906 0.00002 0.00000 0.00005 0.00005 1.85912 A11 2.20152 0.00000 0.00000 0.00003 0.00003 2.20155 A12 2.22260 -0.00002 0.00000 -0.00008 -0.00008 2.22252 A13 1.85906 0.00002 0.00000 0.00005 0.00005 1.85911 A14 2.20152 0.00000 0.00000 0.00003 0.00003 2.20155 A15 2.22261 -0.00002 0.00000 -0.00009 -0.00009 2.22252 A16 2.25264 0.00004 0.00000 0.00015 0.00015 2.25279 A17 2.01182 -0.00001 0.00000 -0.00001 -0.00001 2.01181 A18 2.01873 -0.00003 0.00000 -0.00014 -0.00015 2.01858 A19 2.24571 0.00001 0.00000 0.00005 0.00005 2.24576 A20 2.01865 -0.00002 0.00000 -0.00009 -0.00010 2.01855 A21 2.01883 0.00000 0.00000 0.00004 0.00004 2.01887 A22 2.26605 -0.00005 0.00000 -0.00024 -0.00024 2.26581 A23 2.00857 0.00003 0.00000 0.00012 0.00012 2.00869 A24 2.00857 0.00003 0.00000 0.00012 0.00012 2.00869 A25 2.24571 0.00001 0.00000 0.00005 0.00005 2.24576 A26 2.01882 0.00000 0.00000 0.00004 0.00005 2.01887 A27 2.01865 -0.00002 0.00000 -0.00009 -0.00010 2.01855 A28 2.25264 0.00004 0.00000 0.00015 0.00015 2.25279 A29 2.01182 -0.00001 0.00000 -0.00001 -0.00001 2.01181 A30 2.01873 -0.00003 0.00000 -0.00014 -0.00015 2.01858 D1 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D2 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D6 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D7 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D14 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D18 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D19 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D22 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D25 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D26 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D43 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D44 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-9.061062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4054 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0851 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4054 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5008 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.3919 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3982 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0878 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3982 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0891 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3981 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0878 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.514 -DE/DX = 0.0 ! ! A2 A(2,1,12) 126.3064 -DE/DX = 0.0 ! ! A3 A(5,1,12) 125.1796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.9393 -DE/DX = -0.0001 ! ! A5 A(1,2,13) 125.0304 -DE/DX = 0.0 ! ! A6 A(3,2,13) 125.0303 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.514 -DE/DX = 0.0 ! ! A8 A(2,3,14) 126.3063 -DE/DX = 0.0 ! ! A9 A(4,3,14) 125.1797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.5164 -DE/DX = 0.0 ! ! A11 A(3,4,10) 126.1378 -DE/DX = 0.0 ! ! A12 A(5,4,10) 127.3458 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.5163 -DE/DX = 0.0 ! ! A14 A(1,5,6) 126.1376 -DE/DX = 0.0 ! ! A15 A(4,5,6) 127.3461 -DE/DX = 0.0 ! ! A16 A(5,6,7) 129.0667 -DE/DX = 0.0 ! ! A17 A(5,6,15) 115.2687 -DE/DX = 0.0 ! ! A18 A(7,6,15) 115.6645 -DE/DX = 0.0 ! ! A19 A(6,7,8) 128.6697 -DE/DX = 0.0 ! ! A20 A(6,7,16) 115.6601 -DE/DX = 0.0 ! ! A21 A(8,7,16) 115.6702 -DE/DX = 0.0 ! ! A22 A(7,8,9) 129.8352 -DE/DX = -0.0001 ! ! A23 A(7,8,17) 115.0825 -DE/DX = 0.0 ! ! A24 A(9,8,17) 115.0823 -DE/DX = 0.0 ! ! A25 A(8,9,10) 128.6698 -DE/DX = 0.0 ! ! A26 A(8,9,18) 115.67 -DE/DX = 0.0 ! ! A27 A(10,9,18) 115.6602 -DE/DX = 0.0 ! ! A28 A(4,10,9) 129.0668 -DE/DX = 0.0 ! ! A29 A(4,10,11) 115.2686 -DE/DX = 0.0 ! ! A30 A(9,10,11) 115.6646 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) 180.001 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0007 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) -180.0005 -DE/DX = 0.0 ! ! D7 D(12,1,5,4) -180.0011 -DE/DX = 0.0 ! ! D8 D(12,1,5,6) 0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -180.0007 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.0004 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9995 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0008 -DE/DX = 0.0 ! ! D16 D(14,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.002 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0001 -DE/DX = 0.0 ! ! D19 D(10,4,5,1) 180.0007 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) -0.0013 -DE/DX = 0.0 ! ! D21 D(3,4,10,9) -180.0011 -DE/DX = 0.0 ! ! D22 D(3,4,10,11) -0.0006 -DE/DX = 0.0 ! ! D23 D(5,4,10,9) 0.0005 -DE/DX = 0.0 ! ! D24 D(5,4,10,11) 180.001 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) -180.0016 -DE/DX = 0.0 ! ! D26 D(1,5,6,15) -0.0011 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0007 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 180.0012 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0004 -DE/DX = 0.0 ! ! D30 D(5,6,7,16) 180.0004 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -180.0001 -DE/DX = 0.0 ! ! D32 D(15,6,7,16) -0.0001 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0005 -DE/DX = 0.0 ! ! D34 D(6,7,8,17) 179.9995 -DE/DX = 0.0 ! ! D35 D(16,7,8,9) -180.0005 -DE/DX = 0.0 ! ! D36 D(16,7,8,17) -0.0005 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0003 -DE/DX = 0.0 ! ! D38 D(7,8,9,18) -180.0003 -DE/DX = 0.0 ! ! D39 D(17,8,9,10) 179.9997 -DE/DX = 0.0 ! ! D40 D(17,8,9,18) -0.0003 -DE/DX = 0.0 ! ! D41 D(8,9,10,4) 0.0004 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -180.0 -DE/DX = 0.0 ! ! D43 D(18,9,10,4) 180.0004 -DE/DX = 0.0 ! ! D44 D(18,9,10,11) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015339 -0.007604 0.000008 2 6 0 0.821442 1.142336 -0.000019 3 6 0 0.015333 2.292277 -0.000015 4 6 0 -1.332047 1.892744 -0.000002 5 6 0 -1.332047 0.391927 -0.000018 6 6 0 -2.438588 -0.452439 -0.000014 7 6 0 -3.797590 -0.123983 -0.000007 8 6 0 -4.390302 1.142328 -0.000010 9 6 0 -3.797592 2.408646 -0.000011 10 6 0 -2.438596 2.737107 -0.000004 11 1 0 -2.210515 3.803077 -0.000007 12 1 0 0.362138 -1.034342 0.000022 13 1 0 1.906525 1.142338 -0.000022 14 1 0 0.362132 3.319016 -0.000021 15 1 0 -2.210504 -1.518408 -0.000007 16 1 0 -4.485800 -0.966391 0.000002 17 1 0 -5.479377 1.142328 -0.000011 18 1 0 -4.485807 3.251049 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404337 0.000000 3 C 2.299881 1.404342 0.000000 4 C 2.329543 2.280489 1.405368 0.000000 5 C 1.405373 2.280488 2.329541 1.500817 0.000000 6 C 2.493920 3.629201 3.681738 2.593128 1.391900 7 C 3.814705 4.789469 4.514056 3.185293 2.518941 8 C 4.553243 5.211744 4.553241 3.148975 3.148972 9 C 4.514057 4.789469 3.814701 2.518941 3.185289 10 C 3.681743 3.629207 2.493921 1.391904 2.593129 11 H 4.413130 4.033895 2.690152 2.102636 3.522449 12 H 1.083726 2.224610 3.344648 3.382026 2.214612 13 H 2.213358 1.085084 2.213361 3.324374 3.324375 14 H 3.344647 2.224613 1.083726 2.214609 3.382025 15 H 2.690151 4.033888 4.413125 3.522449 2.102634 16 H 4.602122 5.710826 5.556898 4.256854 3.433829 17 H 5.613755 6.300819 5.613753 4.214673 4.214671 18 H 5.556900 5.710829 4.602120 3.433831 4.256851 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.520411 1.398161 0.000000 9 C 3.167443 2.532629 1.398165 0.000000 10 C 3.189545 3.167444 2.520412 1.398126 0.000000 11 H 4.261623 4.235635 3.439630 2.112641 1.090098 12 H 2.860538 4.258179 5.227196 5.399771 4.697652 13 H 4.628533 5.842987 6.296827 5.842986 4.628538 14 H 4.697648 5.399771 5.227198 4.258178 2.860541 15 H 1.090098 2.112643 3.439627 4.235635 4.261623 16 H 2.110740 1.087788 2.110880 3.444488 4.231659 17 H 3.433610 2.105220 1.089075 2.105222 3.433609 18 H 4.231658 3.444486 2.110882 1.087788 2.110737 11 12 13 14 15 11 H 0.000000 12 H 5.478975 0.000000 13 H 4.901995 2.668909 0.000000 14 H 2.617791 4.353358 2.668909 0.000000 15 H 5.321485 2.617787 4.901990 5.478971 0.000000 16 H 5.284386 4.848414 6.731163 6.470483 2.341301 17 H 4.214859 6.233874 7.385902 6.233875 4.214860 18 H 2.341301 6.470483 6.731165 4.848416 5.284385 16 17 18 16 H 0.000000 17 H 2.331071 0.000000 18 H 4.217439 2.331069 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901942 -1.149939 0.000017 2 6 0 2.708046 -0.000001 -0.000009 3 6 0 1.901939 1.149941 -0.000006 4 6 0 0.554558 0.750410 0.000007 5 6 0 0.554557 -0.750407 -0.000009 6 6 0 -0.551985 -1.594772 -0.000005 7 6 0 -1.910987 -1.266315 0.000002 8 6 0 -2.503698 -0.000003 -0.000001 9 6 0 -1.910986 1.266314 -0.000002 10 6 0 -0.551990 1.594773 0.000005 11 1 0 -0.323908 2.660743 0.000002 12 1 0 2.248740 -2.176679 0.000031 13 1 0 3.793130 0.000001 -0.000013 14 1 0 2.248739 2.176679 -0.000012 15 1 0 -0.323903 -2.660742 0.000002 16 1 0 -2.599198 -2.108722 0.000011 17 1 0 -3.592773 -0.000002 -0.000002 18 1 0 -2.599201 2.108717 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8462632 1.2512463 0.8691563 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20744 -10.20744 -10.20622 -10.19676 -10.19675 Alpha occ. eigenvalues -- -10.19352 -10.19326 -10.18418 -10.17063 -10.17061 Alpha occ. eigenvalues -- -0.86852 -0.81868 -0.78332 -0.73295 -0.69970 Alpha occ. eigenvalues -- -0.64334 -0.61497 -0.54689 -0.54236 -0.50955 Alpha occ. eigenvalues -- -0.49214 -0.45218 -0.44812 -0.40406 -0.39077 Alpha occ. eigenvalues -- -0.38254 -0.37192 -0.36988 -0.35514 -0.32916 Alpha occ. eigenvalues -- -0.32600 -0.29683 -0.22857 -0.19040 Alpha virt. eigenvalues -- -0.06712 -0.03480 0.08076 0.08725 0.11444 Alpha virt. eigenvalues -- 0.12939 0.12951 0.15443 0.15444 0.16681 Alpha virt. eigenvalues -- 0.17659 0.19933 0.20009 0.22259 0.27060 Alpha virt. eigenvalues -- 0.28777 0.30206 0.34035 0.36225 0.38448 Alpha virt. eigenvalues -- 0.41924 0.44404 0.45681 0.50451 0.51788 Alpha virt. eigenvalues -- 0.54361 0.55905 0.56204 0.56912 0.58404 Alpha virt. eigenvalues -- 0.60153 0.61123 0.61139 0.61893 0.62094 Alpha virt. eigenvalues -- 0.63165 0.63212 0.64212 0.66882 0.67620 Alpha virt. eigenvalues -- 0.69620 0.69976 0.74604 0.80241 0.82207 Alpha virt. eigenvalues -- 0.83731 0.84608 0.85367 0.85503 0.86205 Alpha virt. eigenvalues -- 0.86961 0.88340 0.90379 0.92610 0.96600 Alpha virt. eigenvalues -- 1.00982 1.01076 1.02932 1.03451 1.06393 Alpha virt. eigenvalues -- 1.07076 1.16030 1.16990 1.19480 1.28783 Alpha virt. eigenvalues -- 1.29083 1.29092 1.34770 1.36354 1.38533 Alpha virt. eigenvalues -- 1.39455 1.41837 1.44594 1.47323 1.47722 Alpha virt. eigenvalues -- 1.47977 1.51374 1.55868 1.60622 1.65655 Alpha virt. eigenvalues -- 1.66761 1.74101 1.78079 1.84321 1.86473 Alpha virt. eigenvalues -- 1.88854 1.91212 1.93498 1.93715 1.97088 Alpha virt. eigenvalues -- 2.00196 2.01280 2.05260 2.05667 2.11814 Alpha virt. eigenvalues -- 2.12702 2.16928 2.21483 2.22661 2.22936 Alpha virt. eigenvalues -- 2.25911 2.31146 2.34526 2.37308 2.41738 Alpha virt. eigenvalues -- 2.45184 2.46989 2.53030 2.54395 2.64188 Alpha virt. eigenvalues -- 2.66145 2.71488 2.72138 2.72579 2.73550 Alpha virt. eigenvalues -- 2.81596 2.88353 2.91069 3.06336 3.17879 Alpha virt. eigenvalues -- 3.28951 3.32634 4.04053 4.09756 4.12025 Alpha virt. eigenvalues -- 4.13643 4.16716 4.24844 4.31542 4.48845 Alpha virt. eigenvalues -- 4.62752 4.71606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135934 0.509082 -0.111131 -0.034472 0.460459 -0.099139 2 C 0.509082 4.909056 0.509077 -0.030104 -0.030104 0.006830 3 C -0.111131 0.509077 5.135939 0.460462 -0.034472 0.018878 4 C -0.034472 -0.030104 0.460462 4.806193 0.374554 -0.050165 5 C 0.460459 -0.030104 -0.034472 0.374554 4.806194 0.443028 6 C -0.099139 0.006830 0.018878 -0.050165 0.443028 5.138179 7 C 0.006812 -0.000218 -0.000604 -0.009468 0.002262 0.475506 8 C 0.000051 0.000007 0.000051 -0.014036 -0.014036 -0.029513 9 C -0.000604 -0.000218 0.006812 0.002261 -0.009468 -0.006686 10 C 0.018878 0.006830 -0.099140 0.443025 -0.050165 -0.032636 11 H -0.000087 0.000094 -0.011019 -0.041754 0.005519 -0.000326 12 H 0.361301 -0.046705 0.005283 0.005567 -0.045228 -0.006305 13 H -0.043092 0.356809 -0.043092 0.005255 0.005255 -0.000153 14 H 0.005283 -0.046705 0.361301 -0.045228 0.005567 -0.000164 15 H -0.011020 0.000094 -0.000087 0.005519 -0.041754 0.351684 16 H -0.000182 0.000003 0.000001 -0.000021 0.004982 -0.040421 17 H 0.000002 0.000000 0.000002 -0.000029 -0.000029 0.006024 18 H 0.000001 0.000003 -0.000182 0.004982 -0.000021 -0.000047 7 8 9 10 11 12 1 C 0.006812 0.000051 -0.000604 0.018878 -0.000087 0.361301 2 C -0.000218 0.000007 -0.000218 0.006830 0.000094 -0.046705 3 C -0.000604 0.000051 0.006812 -0.099140 -0.011019 0.005283 4 C -0.009468 -0.014036 0.002261 0.443025 -0.041754 0.005567 5 C 0.002262 -0.014036 -0.009468 -0.050165 0.005519 -0.045228 6 C 0.475506 -0.029513 -0.006686 -0.032636 -0.000326 -0.006305 7 C 4.918302 0.525444 -0.036638 -0.006686 -0.000048 0.000078 8 C 0.525444 4.863556 0.525439 -0.029513 0.006032 0.000005 9 C -0.036638 0.525439 4.918302 0.475511 -0.049132 -0.000004 10 C -0.006686 -0.029513 0.475511 5.138174 0.351684 -0.000164 11 H -0.000048 0.006032 -0.049132 0.351684 0.604084 0.000003 12 H 0.000078 0.000005 -0.000004 -0.000164 0.000003 0.601482 13 H 0.000003 0.000000 0.000003 -0.000153 -0.000006 -0.002617 14 H -0.000004 0.000005 0.000078 -0.006305 0.004748 -0.000110 15 H -0.049132 0.006032 -0.000048 -0.000326 0.000005 0.004748 16 H 0.356097 -0.043101 0.005936 -0.000047 0.000004 -0.000002 17 H -0.043000 0.354051 -0.043000 0.006024 -0.000203 0.000000 18 H 0.005936 -0.043101 0.356097 -0.040421 -0.008077 0.000000 13 14 15 16 17 18 1 C -0.043092 0.005283 -0.011020 -0.000182 0.000002 0.000001 2 C 0.356809 -0.046705 0.000094 0.000003 0.000000 0.000003 3 C -0.043092 0.361301 -0.000087 0.000001 0.000002 -0.000182 4 C 0.005255 -0.045228 0.005519 -0.000021 -0.000029 0.004982 5 C 0.005255 0.005567 -0.041754 0.004982 -0.000029 -0.000021 6 C -0.000153 -0.000164 0.351684 -0.040421 0.006024 -0.000047 7 C 0.000003 -0.000004 -0.049132 0.356097 -0.043000 0.005936 8 C 0.000000 0.000005 0.006032 -0.043101 0.354051 -0.043101 9 C 0.000003 0.000078 -0.000048 0.005936 -0.043000 0.356097 10 C -0.000153 -0.006305 -0.000326 -0.000047 0.006024 -0.040421 11 H -0.000006 0.004748 0.000005 0.000004 -0.000203 -0.008077 12 H -0.002617 -0.000110 0.004748 -0.000002 0.000000 0.000000 13 H 0.596264 -0.002617 -0.000006 0.000000 0.000000 0.000000 14 H -0.002617 0.601481 0.000003 0.000000 0.000000 -0.000002 15 H -0.000006 0.000003 0.604084 -0.008077 -0.000203 0.000004 16 H 0.000000 0.000000 -0.008077 0.601983 -0.008964 -0.000192 17 H 0.000000 0.000000 -0.000203 -0.008964 0.601886 -0.008964 18 H 0.000000 -0.000002 0.000004 -0.000192 -0.008964 0.601983 Mulliken atomic charges: 1 1 C -0.198074 2 C -0.143827 3 C -0.198077 4 C 0.117460 5 C 0.117459 6 C -0.174573 7 C -0.144639 8 C -0.107373 9 C -0.144639 10 C -0.174570 11 H 0.138481 12 H 0.122669 13 H 0.128149 14 H 0.122669 15 H 0.138481 16 H 0.132001 17 H 0.136403 18 H 0.132001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075406 2 C -0.015678 3 C -0.075408 4 C 0.117460 5 C 0.117459 6 C -0.036092 7 C -0.012637 8 C 0.029030 9 C -0.012638 10 C -0.036089 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1308.5287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0580 Y= 0.0000 Z= 0.0000 Tot= 1.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3256 YY= -50.5576 ZZ= -62.3302 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4122 YY= 4.1802 ZZ= -7.5924 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3980 YYY= -0.0001 ZZZ= 0.0000 XYY= -2.2104 XXY= 0.0000 XXZ= -0.0001 XZZ= -0.8465 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.4972 YYYY= -512.9381 ZZZZ= -64.8624 XXXY= 0.0001 XXXZ= -0.0002 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0004 XXYY= -269.8592 XXZZ= -228.0321 YYZZ= -114.6424 XXYZ= -0.0004 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 4.533408486962D+02 E-N=-1.799685040219D+03 KE= 3.820620677840D+02 1\1\YCP-JBFDELL1\FOpt\RB3LYP\6-31G(d)\C10H8\APACHE\21-Jun-2004\0\\#N B 3LYP/6-31G(D) FCHK OPT FREQ\\Azulene\\0,1\C,1.9019435867,-1.1499375039 ,0.0000167717\C,2.7080460642,0.0000017799,-0.0000094918\C,1.9019375979 ,1.1499431626,-0.0000059135\C,0.5545571314,0.7504104909,0.0000074673\C ,0.5545573994,-0.750406802,-0.0000089095\C,-0.5519835255,-1.5947724216 ,-0.0000050804\C,-1.9109855113,-1.2663172769,0.0000017961\C,-2.5036976 701,-0.0000054805,-0.0000010205\C,-1.9109878052,1.2663120193,-0.000002 1652\C,-0.5519915691,1.5947727684,0.0000052661\H,-0.3239112442,2.66074 30431,0.0000018907\H,2.2487420983,-2.1766763269,0.000031026\H,3.793129 6681,0.0000045737,-0.0000133612\H,2.2487365382,2.1766818379,-0.0000122 249\H,-0.3239000889,-2.660741997,0.0000015255\H,-2.5991953384,-2.10872 44746,0.0000105975\H,-3.5927726359,-0.0000058228,-0.0000022858\H,-2.59 9203188,2.1087147493,-0.0000094901\\Version=IA32L-G03RevC.01\State=1-A \HF=-385.8381597\RMSD=6.021e-09\RMSF=4.015e-05\Dipole=-0.4162525,-0.00 00042,-0.0000006\PG=C01 [X(C10H8)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Rotating derivatives, DoTrsp=T IDiff= 1 LEDeriv= 2645 LFDPrp= 0 LDFDPr= 0. Job cpu time: 0 days 0 hours 0 minutes 28.4 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 21 09:26:45 2004. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=1610612736/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------- Azulene ------- Redundant internal coordinates taken from checkpoint file: output.chk Charge = 0 Multiplicity = 1 C,0,1.9019435867,-1.1499375039,0.0000167717 C,0,2.7080460642,0.0000017799,-0.0000094918 C,0,1.9019375979,1.1499431626,-0.0000059135 C,0,0.5545571314,0.7504104909,0.0000074673 C,0,0.5545573994,-0.750406802,-0.0000089095 C,0,-0.5519835255,-1.5947724216,-0.0000050804 C,0,-1.9109855113,-1.2663172769,0.0000017961 C,0,-2.5036976701,-0.0000054805,-0.0000010205 C,0,-1.9109878052,1.2663120193,-0.0000021652 C,0,-0.5519915691,1.5947727684,0.0000052661 H,0,-0.3239112442,2.6607430431,0.0000018907 H,0,2.2487420983,-2.1766763269,0.000031026 H,0,3.7931296681,0.0000045737,-0.0000133612 H,0,2.2487365382,2.1766818379,-0.0000122249 H,0,-0.3239000889,-2.660741997,0.0000015255 H,0,-2.5991953384,-2.1087244746,0.0000105975 H,0,-3.5927726359,-0.0000058228,-0.0000022858 H,0,-2.599203188,2.1087147493,-0.0000094901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4054 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4054 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3919 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3919 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3981 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3982 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3982 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3981 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.514 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 126.3064 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 125.1796 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.9393 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 125.0304 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 125.0303 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.514 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 126.3063 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 125.1797 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 106.5164 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 126.1378 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 127.3458 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 106.5163 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 126.1376 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 127.3461 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 129.0667 calculate D2E/DX2 analytically ! ! A17 A(5,6,15) 115.2687 calculate D2E/DX2 analytically ! ! A18 A(7,6,15) 115.6645 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 128.6697 calculate D2E/DX2 analytically ! ! A20 A(6,7,16) 115.6601 calculate D2E/DX2 analytically ! ! A21 A(8,7,16) 115.6702 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 129.8352 calculate D2E/DX2 analytically ! ! A23 A(7,8,17) 115.0825 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 115.0823 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 128.6698 calculate D2E/DX2 analytically ! ! A26 A(8,9,18) 115.67 calculate D2E/DX2 analytically ! ! A27 A(10,9,18) 115.6602 calculate D2E/DX2 analytically ! ! A28 A(4,10,9) 129.0668 calculate D2E/DX2 analytically ! ! A29 A(4,10,11) 115.2686 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 115.6646 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.002 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,13) -179.999 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -179.9993 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,13) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0024 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 179.9995 calculate D2E/DX2 analytically ! ! D7 D(12,1,5,4) 179.9989 calculate D2E/DX2 analytically ! ! D8 D(12,1,5,6) 0.0008 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9993 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,14) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9995 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9992 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,10) 0.0005 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.002 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,1) -179.9993 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,6) -0.0013 calculate D2E/DX2 analytically ! ! D21 D(3,4,10,9) 179.9989 calculate D2E/DX2 analytically ! ! D22 D(3,4,10,11) -0.0006 calculate D2E/DX2 analytically ! ! D23 D(5,4,10,9) 0.0005 calculate D2E/DX2 analytically ! ! D24 D(5,4,10,11) -179.999 calculate D2E/DX2 analytically ! ! D25 D(1,5,6,7) 179.9984 calculate D2E/DX2 analytically ! ! D26 D(1,5,6,15) -0.0011 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0007 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) -179.9988 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0004 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,16) -179.9996 calculate D2E/DX2 analytically ! ! D31 D(15,6,7,8) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(15,6,7,16) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -0.0005 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,17) 179.9995 calculate D2E/DX2 analytically ! ! D35 D(16,7,8,9) 179.9995 calculate D2E/DX2 analytically ! ! D36 D(16,7,8,17) -0.0005 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,18) 179.9997 calculate D2E/DX2 analytically ! ! D39 D(17,8,9,10) 179.9997 calculate D2E/DX2 analytically ! ! D40 D(17,8,9,18) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,4) 0.0004 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D43 D(18,9,10,4) -179.9996 calculate D2E/DX2 analytically ! ! D44 D(18,9,10,11) -0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901944 -1.149938 0.000017 2 6 0 2.708046 0.000002 -0.000009 3 6 0 1.901938 1.149943 -0.000006 4 6 0 0.554557 0.750410 0.000007 5 6 0 0.554557 -0.750407 -0.000009 6 6 0 -0.551984 -1.594772 -0.000005 7 6 0 -1.910986 -1.266317 0.000002 8 6 0 -2.503698 -0.000005 -0.000001 9 6 0 -1.910988 1.266312 -0.000002 10 6 0 -0.551992 1.594773 0.000005 11 1 0 -0.323911 2.660743 0.000002 12 1 0 2.248742 -2.176676 0.000031 13 1 0 3.793130 0.000005 -0.000013 14 1 0 2.248737 2.176682 -0.000012 15 1 0 -0.323900 -2.660742 0.000002 16 1 0 -2.599195 -2.108724 0.000011 17 1 0 -3.592773 -0.000006 -0.000002 18 1 0 -2.599203 2.108715 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404337 0.000000 3 C 2.299881 1.404342 0.000000 4 C 2.329543 2.280489 1.405368 0.000000 5 C 1.405373 2.280488 2.329541 1.500817 0.000000 6 C 2.493920 3.629201 3.681738 2.593128 1.391900 7 C 3.814705 4.789469 4.514056 3.185293 2.518941 8 C 4.553243 5.211744 4.553241 3.148975 3.148972 9 C 4.514057 4.789469 3.814701 2.518941 3.185289 10 C 3.681743 3.629207 2.493921 1.391904 2.593129 11 H 4.413130 4.033895 2.690152 2.102636 3.522449 12 H 1.083726 2.224610 3.344648 3.382026 2.214612 13 H 2.213358 1.085084 2.213361 3.324374 3.324375 14 H 3.344647 2.224613 1.083726 2.214609 3.382025 15 H 2.690151 4.033888 4.413125 3.522449 2.102634 16 H 4.602122 5.710826 5.556898 4.256854 3.433829 17 H 5.613755 6.300819 5.613753 4.214673 4.214671 18 H 5.556900 5.710829 4.602120 3.433831 4.256851 6 7 8 9 10 6 C 0.000000 7 C 1.398131 0.000000 8 C 2.520411 1.398161 0.000000 9 C 3.167443 2.532629 1.398165 0.000000 10 C 3.189545 3.167444 2.520412 1.398126 0.000000 11 H 4.261623 4.235635 3.439630 2.112641 1.090098 12 H 2.860538 4.258179 5.227196 5.399771 4.697652 13 H 4.628533 5.842987 6.296827 5.842986 4.628538 14 H 4.697648 5.399771 5.227198 4.258178 2.860541 15 H 1.090098 2.112643 3.439627 4.235635 4.261623 16 H 2.110740 1.087788 2.110880 3.444488 4.231659 17 H 3.433610 2.105220 1.089075 2.105222 3.433609 18 H 4.231658 3.444486 2.110882 1.087788 2.110737 11 12 13 14 15 11 H 0.000000 12 H 5.478975 0.000000 13 H 4.901995 2.668909 0.000000 14 H 2.617791 4.353358 2.668909 0.000000 15 H 5.321485 2.617787 4.901990 5.478971 0.000000 16 H 5.284386 4.848414 6.731163 6.470483 2.341301 17 H 4.214859 6.233874 7.385902 6.233875 4.214860 18 H 2.341301 6.470483 6.731165 4.848416 5.284385 16 17 18 16 H 0.000000 17 H 2.331071 0.000000 18 H 4.217439 2.331069 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901942 -1.149939 0.000017 2 6 0 2.708046 -0.000001 -0.000009 3 6 0 1.901939 1.149941 -0.000006 4 6 0 0.554558 0.750410 0.000007 5 6 0 0.554557 -0.750407 -0.000009 6 6 0 -0.551985 -1.594772 -0.000005 7 6 0 -1.910987 -1.266315 0.000002 8 6 0 -2.503698 -0.000003 -0.000001 9 6 0 -1.910986 1.266314 -0.000002 10 6 0 -0.551990 1.594773 0.000005 11 1 0 -0.323908 2.660743 0.000002 12 1 0 2.248740 -2.176679 0.000031 13 1 0 3.793130 0.000001 -0.000013 14 1 0 2.248739 2.176679 -0.000012 15 1 0 -0.323903 -2.660742 0.000002 16 1 0 -2.599198 -2.108722 0.000011 17 1 0 -3.592773 -0.000002 -0.000002 18 1 0 -2.599201 2.108717 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8462632 1.2512463 0.8691563 Standard basis: 6-31G(d) (6D, 7F) There are 166 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3408486962 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Initial guess read from the checkpoint file: output.chk 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) Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -385.838159650 A.U. after 1 cycles Convg = 0.3615D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10932199D+02 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 DoAtom=TTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 41 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 108.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20744 -10.20744 -10.20622 -10.19676 -10.19675 Alpha occ. eigenvalues -- -10.19352 -10.19326 -10.18418 -10.17063 -10.17061 Alpha occ. eigenvalues -- -0.86852 -0.81868 -0.78332 -0.73295 -0.69970 Alpha occ. eigenvalues -- -0.64334 -0.61497 -0.54689 -0.54236 -0.50955 Alpha occ. eigenvalues -- -0.49214 -0.45218 -0.44812 -0.40406 -0.39077 Alpha occ. eigenvalues -- -0.38254 -0.37192 -0.36988 -0.35514 -0.32916 Alpha occ. eigenvalues -- -0.32600 -0.29683 -0.22857 -0.19040 Alpha virt. eigenvalues -- -0.06712 -0.03480 0.08076 0.08725 0.11444 Alpha virt. eigenvalues -- 0.12939 0.12951 0.15443 0.15444 0.16681 Alpha virt. eigenvalues -- 0.17659 0.19933 0.20009 0.22259 0.27060 Alpha virt. eigenvalues -- 0.28777 0.30206 0.34035 0.36225 0.38448 Alpha virt. eigenvalues -- 0.41924 0.44404 0.45681 0.50451 0.51788 Alpha virt. eigenvalues -- 0.54361 0.55905 0.56204 0.56912 0.58404 Alpha virt. eigenvalues -- 0.60153 0.61123 0.61139 0.61893 0.62094 Alpha virt. eigenvalues -- 0.63165 0.63212 0.64212 0.66882 0.67620 Alpha virt. eigenvalues -- 0.69620 0.69976 0.74604 0.80241 0.82207 Alpha virt. eigenvalues -- 0.83731 0.84608 0.85367 0.85503 0.86205 Alpha virt. eigenvalues -- 0.86961 0.88340 0.90379 0.92610 0.96600 Alpha virt. eigenvalues -- 1.00982 1.01076 1.02932 1.03451 1.06393 Alpha virt. eigenvalues -- 1.07076 1.16030 1.16990 1.19480 1.28783 Alpha virt. eigenvalues -- 1.29083 1.29092 1.34770 1.36354 1.38533 Alpha virt. eigenvalues -- 1.39455 1.41837 1.44594 1.47323 1.47722 Alpha virt. eigenvalues -- 1.47977 1.51374 1.55868 1.60622 1.65655 Alpha virt. eigenvalues -- 1.66761 1.74101 1.78079 1.84321 1.86473 Alpha virt. eigenvalues -- 1.88854 1.91212 1.93498 1.93715 1.97088 Alpha virt. eigenvalues -- 2.00196 2.01280 2.05260 2.05667 2.11814 Alpha virt. eigenvalues -- 2.12702 2.16928 2.21483 2.22661 2.22936 Alpha virt. eigenvalues -- 2.25911 2.31146 2.34526 2.37308 2.41738 Alpha virt. eigenvalues -- 2.45184 2.46989 2.53030 2.54395 2.64188 Alpha virt. eigenvalues -- 2.66145 2.71488 2.72138 2.72579 2.73550 Alpha virt. eigenvalues -- 2.81596 2.88353 2.91069 3.06336 3.17879 Alpha virt. eigenvalues -- 3.28951 3.32634 4.04053 4.09756 4.12025 Alpha virt. eigenvalues -- 4.13643 4.16716 4.24844 4.31542 4.48845 Alpha virt. eigenvalues -- 4.62752 4.71606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135934 0.509082 -0.111131 -0.034472 0.460459 -0.099139 2 C 0.509082 4.909057 0.509077 -0.030104 -0.030104 0.006830 3 C -0.111131 0.509077 5.135939 0.460462 -0.034472 0.018878 4 C -0.034472 -0.030104 0.460462 4.806194 0.374554 -0.050165 5 C 0.460459 -0.030104 -0.034472 0.374554 4.806194 0.443028 6 C -0.099139 0.006830 0.018878 -0.050165 0.443028 5.138178 7 C 0.006812 -0.000218 -0.000604 -0.009468 0.002262 0.475506 8 C 0.000051 0.000007 0.000051 -0.014036 -0.014036 -0.029513 9 C -0.000604 -0.000218 0.006812 0.002261 -0.009468 -0.006686 10 C 0.018878 0.006830 -0.099140 0.443025 -0.050165 -0.032636 11 H -0.000087 0.000094 -0.011019 -0.041754 0.005519 -0.000326 12 H 0.361301 -0.046705 0.005283 0.005567 -0.045228 -0.006305 13 H -0.043092 0.356809 -0.043092 0.005255 0.005255 -0.000153 14 H 0.005283 -0.046705 0.361301 -0.045228 0.005567 -0.000164 15 H -0.011020 0.000094 -0.000087 0.005519 -0.041754 0.351684 16 H -0.000182 0.000003 0.000001 -0.000021 0.004982 -0.040421 17 H 0.000002 0.000000 0.000002 -0.000029 -0.000029 0.006024 18 H 0.000001 0.000003 -0.000182 0.004982 -0.000021 -0.000047 7 8 9 10 11 12 1 C 0.006812 0.000051 -0.000604 0.018878 -0.000087 0.361301 2 C -0.000218 0.000007 -0.000218 0.006830 0.000094 -0.046705 3 C -0.000604 0.000051 0.006812 -0.099140 -0.011019 0.005283 4 C -0.009468 -0.014036 0.002261 0.443025 -0.041754 0.005567 5 C 0.002262 -0.014036 -0.009468 -0.050165 0.005519 -0.045228 6 C 0.475506 -0.029513 -0.006686 -0.032636 -0.000326 -0.006305 7 C 4.918302 0.525444 -0.036638 -0.006686 -0.000048 0.000078 8 C 0.525444 4.863555 0.525439 -0.029513 0.006032 0.000005 9 C -0.036638 0.525439 4.918303 0.475511 -0.049132 -0.000004 10 C -0.006686 -0.029513 0.475511 5.138173 0.351684 -0.000164 11 H -0.000048 0.006032 -0.049132 0.351684 0.604084 0.000003 12 H 0.000078 0.000005 -0.000004 -0.000164 0.000003 0.601482 13 H 0.000003 0.000000 0.000003 -0.000153 -0.000006 -0.002617 14 H -0.000004 0.000005 0.000078 -0.006305 0.004748 -0.000110 15 H -0.049132 0.006032 -0.000048 -0.000326 0.000005 0.004748 16 H 0.356097 -0.043101 0.005936 -0.000047 0.000004 -0.000002 17 H -0.043000 0.354051 -0.043000 0.006024 -0.000203 0.000000 18 H 0.005936 -0.043101 0.356097 -0.040421 -0.008077 0.000000 13 14 15 16 17 18 1 C -0.043092 0.005283 -0.011020 -0.000182 0.000002 0.000001 2 C 0.356809 -0.046705 0.000094 0.000003 0.000000 0.000003 3 C -0.043092 0.361301 -0.000087 0.000001 0.000002 -0.000182 4 C 0.005255 -0.045228 0.005519 -0.000021 -0.000029 0.004982 5 C 0.005255 0.005567 -0.041754 0.004982 -0.000029 -0.000021 6 C -0.000153 -0.000164 0.351684 -0.040421 0.006024 -0.000047 7 C 0.000003 -0.000004 -0.049132 0.356097 -0.043000 0.005936 8 C 0.000000 0.000005 0.006032 -0.043101 0.354051 -0.043101 9 C 0.000003 0.000078 -0.000048 0.005936 -0.043000 0.356097 10 C -0.000153 -0.006305 -0.000326 -0.000047 0.006024 -0.040421 11 H -0.000006 0.004748 0.000005 0.000004 -0.000203 -0.008077 12 H -0.002617 -0.000110 0.004748 -0.000002 0.000000 0.000000 13 H 0.596264 -0.002617 -0.000006 0.000000 0.000000 0.000000 14 H -0.002617 0.601481 0.000003 0.000000 0.000000 -0.000002 15 H -0.000006 0.000003 0.604084 -0.008077 -0.000203 0.000004 16 H 0.000000 0.000000 -0.008077 0.601983 -0.008964 -0.000192 17 H 0.000000 0.000000 -0.000203 -0.008964 0.601886 -0.008964 18 H 0.000000 -0.000002 0.000004 -0.000192 -0.008964 0.601983 Mulliken atomic charges: 1 1 C -0.198074 2 C -0.143828 3 C -0.198077 4 C 0.117460 5 C 0.117459 6 C -0.174572 7 C -0.144639 8 C -0.107373 9 C -0.144639 10 C -0.174570 11 H 0.138481 12 H 0.122669 13 H 0.128149 14 H 0.122669 15 H 0.138481 16 H 0.132001 17 H 0.136403 18 H 0.132001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075406 2 C -0.015679 3 C -0.075408 4 C 0.117460 5 C 0.117459 6 C -0.036091 7 C -0.012638 8 C 0.029031 9 C -0.012638 10 C -0.036089 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172523 2 C 0.094321 3 C -0.172528 4 C -0.058079 5 C -0.058085 6 C 0.214166 7 C -0.165782 8 C 0.139068 9 C -0.165779 10 C 0.214161 11 H 0.011106 12 H 0.034725 13 H 0.025530 14 H 0.034725 15 H 0.011106 16 H 0.005928 17 H 0.002012 18 H 0.005928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137798 2 C 0.119852 3 C -0.137803 4 C -0.058079 5 C -0.058085 6 C 0.225272 7 C -0.159854 8 C 0.141079 9 C -0.159851 10 C 0.225267 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.5287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0580 Y= 0.0000 Z= 0.0000 Tot= 1.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3256 YY= -50.5576 ZZ= -62.3302 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4122 YY= 4.1802 ZZ= -7.5924 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3981 YYY= -0.0001 ZZZ= 0.0000 XYY= -2.2104 XXY= 0.0000 XXZ= -0.0001 XZZ= -0.8465 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.4972 YYYY= -512.9381 ZZZZ= -64.8624 XXXY= 0.0001 XXXZ= -0.0002 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0004 XXYY= -269.8592 XXZZ= -228.0321 YYZZ= -114.6424 XXYZ= -0.0004 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 4.533408486962D+02 E-N=-1.799685040498D+03 KE= 3.820620675570D+02 Exact polarizability: 175.715 0.000 116.728 0.000 0.000 32.876 Approx polarizability: 378.512 0.001 214.741 0.000 0.000 51.437 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Incorrectly built binary which accesses errno, h_errno or _res directly. Needs to be fixed. Gaussian Rev is : G03 C.01 Full mass-weighted force constant matrix: Low frequencies --- -18.0252 -9.5278 -6.5834 -0.0007 0.0006 0.0008 Low frequencies --- 166.5952 171.9884 323.5019 Diagonal vibrational polarizability: 2.8268019 1.2481950 7.4482702 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 166.5944 171.9883 323.5016 Red. masses -- 3.8625 3.8205 3.1283 Frc consts -- 0.0632 0.0666 0.1929 IR Inten -- 0.0000 1.1039 6.3379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.12 3 6 0.00 0.00 -0.26 0.00 0.00 0.04 0.00 0.00 0.04 4 6 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 0.22 5 6 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.22 6 6 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.15 7 6 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 -0.07 8 6 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.16 9 6 0.00 0.00 0.22 0.00 0.00 0.05 0.00 0.00 -0.07 10 6 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.15 11 1 0.00 0.00 0.07 0.00 0.00 -0.27 0.00 0.00 -0.49 12 1 0.00 0.00 0.43 0.00 0.00 0.12 0.00 0.00 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.00 -0.38 14 1 0.00 0.00 -0.43 0.00 0.00 0.12 0.00 0.00 -0.08 15 1 0.00 0.00 -0.07 0.00 0.00 -0.27 0.00 0.00 -0.49 16 1 0.00 0.00 -0.43 0.00 0.00 0.15 0.00 0.00 -0.21 17 1 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.00 0.30 18 1 0.00 0.00 0.43 0.00 0.00 0.15 0.00 0.00 -0.21 4 5 6 A A A Frequencies -- 337.1073 412.6795 431.6207 Red. masses -- 4.4001 6.9402 3.1678 Frc consts -- 0.2946 0.6964 0.3477 IR Inten -- 0.6735 1.3110 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 0.18 -0.01 0.00 0.00 0.00 -0.13 2 6 0.00 -0.15 0.00 0.19 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.01 0.00 0.18 0.01 0.00 0.00 0.00 0.13 4 6 0.10 0.23 0.00 0.15 -0.03 0.00 0.00 0.00 -0.04 5 6 -0.10 0.23 0.00 0.15 0.03 0.00 0.00 0.00 0.04 6 6 0.00 0.10 0.00 -0.07 0.27 0.00 0.00 0.00 0.22 7 6 -0.03 -0.15 0.00 -0.15 0.13 0.00 0.00 0.00 -0.17 8 6 0.00 -0.15 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.15 0.00 -0.15 -0.13 0.00 0.00 0.00 0.17 10 6 0.00 0.10 0.00 -0.07 -0.27 0.00 0.00 0.00 -0.22 11 1 -0.22 0.15 0.00 -0.18 -0.25 0.00 0.00 0.00 -0.45 12 1 -0.40 -0.07 0.00 0.20 -0.01 0.00 0.00 0.00 -0.25 13 1 0.00 -0.34 0.00 0.19 0.00 0.00 0.00 0.00 0.00 14 1 0.40 -0.07 0.00 0.20 0.01 0.00 0.00 0.00 0.25 15 1 0.22 0.15 0.00 -0.18 0.25 0.00 0.00 0.00 0.45 16 1 0.04 -0.21 0.00 0.04 -0.03 0.00 0.00 0.00 -0.37 17 1 0.00 -0.10 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.21 0.00 0.04 0.03 0.00 0.00 0.00 0.37 7 8 9 A A A Frequencies -- 498.6923 575.3599 610.6574 Red. masses -- 5.6935 2.6159 3.4227 Frc consts -- 0.8342 0.5102 0.7520 IR Inten -- 1.5882 5.2487 1.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.00 0.00 0.00 0.17 0.00 0.00 0.13 2 6 0.00 0.21 0.00 0.00 0.00 -0.18 0.00 0.00 -0.14 3 6 0.04 0.15 0.00 0.00 0.00 0.17 0.00 0.00 0.13 4 6 0.10 -0.05 0.00 0.00 0.00 -0.11 0.00 0.00 -0.02 5 6 -0.10 -0.05 0.00 0.00 0.00 -0.11 0.00 0.00 -0.02 6 6 -0.24 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.14 7 6 -0.26 -0.15 0.00 0.00 0.00 -0.11 0.00 0.00 0.21 8 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.21 9 6 0.26 -0.15 0.00 0.00 0.00 -0.11 0.00 0.00 0.21 10 6 0.24 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.14 11 1 0.21 -0.07 0.00 0.00 0.00 0.35 0.00 0.00 -0.25 12 1 0.13 0.21 0.00 0.00 0.00 0.33 0.00 0.00 0.27 13 1 0.00 0.15 0.00 0.00 0.00 -0.45 0.00 0.00 -0.30 14 1 -0.13 0.21 0.00 0.00 0.00 0.33 0.00 0.00 0.27 15 1 -0.21 -0.07 0.00 0.00 0.00 0.35 0.00 0.00 -0.25 16 1 -0.33 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 0.32 17 1 0.00 0.31 0.00 0.00 0.00 0.43 0.00 0.00 -0.47 18 1 0.33 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 0.32 10 11 12 A A A Frequencies -- 682.2571 732.3640 747.1235 Red. masses -- 5.1563 2.4887 1.1711 Frc consts -- 1.4141 0.7865 0.3851 IR Inten -- 0.9925 0.0000 2.9122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.15 0.00 0.00 0.00 0.25 0.00 0.00 -0.03 5 6 -0.01 0.15 0.00 0.00 0.00 -0.25 0.00 0.00 -0.03 6 6 0.10 0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.04 7 6 0.15 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.02 8 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 9 6 0.15 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.02 10 6 0.10 -0.26 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 11 1 0.17 -0.28 0.00 0.00 0.00 -0.23 0.00 0.00 -0.19 12 1 -0.30 -0.05 0.00 0.00 0.00 0.61 0.00 0.00 0.38 13 1 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 14 1 -0.30 0.05 0.00 0.00 0.00 -0.61 0.00 0.00 0.38 15 1 0.17 0.28 0.00 0.00 0.00 0.23 0.00 0.00 -0.19 16 1 0.29 0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.46 17 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 18 1 0.29 -0.02 0.00 0.00 0.00 -0.07 0.00 0.00 -0.46 13 14 15 A A A Frequencies -- 750.1728 786.7844 798.0752 Red. masses -- 5.7624 1.2872 1.4732 Frc consts -- 1.9106 0.4695 0.5528 IR Inten -- 0.4609 91.4354 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.13 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 2 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.25 0.13 0.00 0.00 0.00 0.08 0.00 0.00 0.11 4 6 0.09 -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 5 6 -0.09 -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 6 6 0.00 -0.27 0.00 0.00 0.00 0.01 0.00 0.00 0.02 7 6 0.19 0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.04 8 6 0.00 0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.00 9 6 -0.19 0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 10 6 0.00 -0.27 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 11 1 0.04 -0.28 0.00 0.00 0.00 -0.04 0.00 0.00 0.33 12 1 -0.30 0.12 0.00 0.00 0.00 -0.51 0.00 0.00 0.56 13 1 0.00 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 14 1 0.30 0.12 0.00 0.00 0.00 -0.51 0.00 0.00 -0.56 15 1 -0.04 -0.28 0.00 0.00 0.00 -0.04 0.00 0.00 -0.33 16 1 0.03 0.21 0.00 0.00 0.00 -0.29 0.00 0.00 -0.25 17 1 0.00 -0.17 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 18 1 -0.03 0.21 0.00 0.00 0.00 -0.29 0.00 0.00 0.25 16 17 18 A A A Frequencies -- 831.1311 882.7043 915.5625 Red. masses -- 5.2719 1.4854 5.7598 Frc consts -- 2.1456 0.6819 2.8447 IR Inten -- 5.2777 0.0000 2.3073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.26 0.00 0.00 0.00 0.06 0.06 -0.15 0.00 2 6 0.34 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 3 6 -0.04 -0.26 0.00 0.00 0.00 -0.06 0.06 0.15 0.00 4 6 -0.11 -0.17 0.00 0.00 0.00 0.09 0.07 -0.04 0.00 5 6 -0.11 0.17 0.00 0.00 0.00 -0.09 0.07 0.04 0.00 6 6 -0.01 0.07 0.00 0.00 0.00 0.06 -0.08 0.19 0.00 7 6 -0.06 -0.10 0.00 0.00 0.00 0.08 -0.16 -0.24 0.00 8 6 0.09 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 9 6 -0.06 0.10 0.00 0.00 0.00 -0.08 -0.16 0.24 0.00 10 6 -0.01 -0.07 0.00 0.00 0.00 -0.06 -0.08 -0.19 0.00 11 1 0.21 -0.12 0.00 0.00 0.00 0.29 0.18 -0.24 0.00 12 1 -0.39 0.15 0.00 0.00 0.00 -0.23 0.19 -0.11 0.00 13 1 0.34 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 14 1 -0.39 -0.15 0.00 0.00 0.00 0.23 0.19 0.11 0.00 15 1 0.21 0.12 0.00 0.00 0.00 -0.29 0.18 0.24 0.00 16 1 -0.08 -0.08 0.00 0.00 0.00 -0.59 -0.26 -0.16 0.00 17 1 0.09 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 18 1 -0.08 0.08 0.00 0.00 0.00 0.59 -0.26 0.16 0.00 19 20 21 A A A Frequencies -- 936.6447 968.9438 980.7365 Red. masses -- 1.3545 3.0894 1.3869 Frc consts -- 0.7001 1.7089 0.7860 IR Inten -- 0.0600 1.2867 5.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.02 0.02 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.07 0.02 -0.02 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 -0.04 0.05 0.00 0.00 0.00 0.04 5 6 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.04 6 6 0.00 0.00 0.00 -0.14 0.06 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 0.00 0.03 0.18 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.10 9 6 0.00 0.00 0.00 0.03 -0.18 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 -0.14 -0.06 0.00 0.00 0.00 -0.10 11 1 0.00 0.00 0.02 -0.45 0.01 0.00 0.00 0.00 0.54 12 1 0.00 0.00 -0.32 0.09 0.04 0.00 0.00 0.00 0.03 13 1 0.00 0.00 0.87 0.07 0.00 0.00 0.00 0.00 0.05 14 1 0.00 0.00 -0.32 0.09 -0.04 0.00 0.00 0.00 0.03 15 1 0.00 0.00 0.02 -0.45 -0.01 0.00 0.00 0.00 0.54 16 1 0.00 0.00 0.00 -0.17 0.35 0.00 0.00 0.00 0.06 17 1 0.00 0.00 0.02 0.27 0.00 0.00 0.00 0.00 -0.61 18 1 0.00 0.00 0.00 -0.17 -0.35 0.00 0.00 0.00 0.06 22 23 24 A A A Frequencies -- 996.9125 1007.0807 1040.7411 Red. masses -- 1.3690 1.2899 1.9459 Frc consts -- 0.8016 0.7708 1.2418 IR Inten -- 0.0000 0.0908 13.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.07 -0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.07 -0.08 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.06 -0.04 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.06 -0.04 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.05 -0.08 0.07 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 0.08 0.07 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.07 0.00 0.00 0.08 -0.07 -0.03 0.00 10 6 0.00 0.00 -0.10 0.00 0.00 -0.05 0.08 0.07 0.00 11 1 0.00 0.00 0.58 0.00 0.00 0.34 0.21 0.04 0.00 12 1 0.00 0.00 -0.08 0.00 0.00 0.01 -0.33 -0.16 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.68 0.00 14 1 0.00 0.00 0.08 0.00 0.00 0.01 0.33 -0.16 0.00 15 1 0.00 0.00 -0.58 0.00 0.00 0.34 -0.21 0.04 0.00 16 1 0.00 0.00 0.38 0.00 0.00 -0.47 0.17 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.55 0.00 -0.10 0.00 18 1 0.00 0.00 -0.38 0.00 0.00 -0.47 -0.17 -0.11 0.00 25 26 27 A A A Frequencies -- 1071.8758 1092.4486 1197.5877 Red. masses -- 1.7470 1.5289 1.8346 Frc consts -- 1.1826 1.0750 1.5503 IR Inten -- 0.2021 5.4619 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 0.02 0.12 0.00 0.03 -0.03 0.00 2 6 0.00 0.01 0.00 -0.12 0.00 0.00 0.00 -0.04 0.00 3 6 -0.04 -0.05 0.00 0.02 -0.12 0.00 -0.03 -0.03 0.00 4 6 -0.01 0.09 0.00 -0.02 0.00 0.00 0.14 0.06 0.00 5 6 0.01 0.09 0.00 -0.02 0.00 0.00 -0.14 0.06 0.00 6 6 0.07 -0.10 0.00 0.01 0.02 0.00 -0.05 -0.02 0.00 7 6 -0.06 -0.02 0.00 0.00 -0.01 0.00 0.02 0.06 0.00 8 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 9 6 0.06 -0.02 0.00 0.00 0.01 0.00 -0.02 0.06 0.00 10 6 -0.07 -0.10 0.00 0.01 -0.02 0.00 0.05 -0.02 0.00 11 1 -0.25 -0.07 0.00 0.05 -0.03 0.00 0.09 -0.02 0.00 12 1 -0.27 -0.16 0.00 0.60 0.33 0.00 0.25 0.03 0.00 13 1 0.00 0.62 0.00 -0.13 0.00 0.00 0.00 0.56 0.00 14 1 0.27 -0.16 0.00 0.60 -0.33 0.00 -0.25 0.03 0.00 15 1 0.25 -0.07 0.00 0.05 0.03 0.00 -0.09 -0.02 0.00 16 1 -0.23 0.12 0.00 0.03 -0.03 0.00 -0.07 0.14 0.00 17 1 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 18 1 0.23 0.12 0.00 0.03 0.03 0.00 0.07 0.14 0.00 28 29 30 A A A Frequencies -- 1253.9298 1254.2128 1314.3904 Red. masses -- 1.3260 1.4541 2.8536 Frc consts -- 1.2284 1.3477 2.9046 IR Inten -- 0.5858 5.8174 0.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.07 -0.08 0.00 -0.03 0.16 0.00 2 6 -0.03 0.00 0.00 0.00 0.03 0.00 -0.14 0.00 0.00 3 6 0.02 0.01 0.00 0.07 -0.08 0.00 -0.03 -0.16 0.00 4 6 0.01 -0.06 0.00 0.02 0.03 0.00 0.20 0.06 0.00 5 6 0.01 0.06 0.00 -0.02 0.03 0.00 0.20 -0.06 0.00 6 6 0.05 -0.04 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 7 6 -0.05 0.06 0.00 0.05 -0.04 0.00 -0.06 -0.03 0.00 8 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.02 0.00 0.00 9 6 -0.05 -0.06 0.00 -0.05 -0.04 0.00 -0.06 0.03 0.00 10 6 0.05 0.04 0.00 0.02 0.00 0.00 0.05 0.00 0.00 11 1 0.37 -0.03 0.00 -0.23 0.05 0.00 -0.37 0.10 0.00 12 1 0.02 -0.01 0.00 0.56 0.13 0.00 -0.44 0.05 0.00 13 1 -0.03 0.00 0.00 0.00 0.14 0.00 -0.17 0.00 0.00 14 1 0.02 0.01 0.00 -0.56 0.13 0.00 -0.44 -0.05 0.00 15 1 0.37 0.03 0.00 0.23 0.05 0.00 -0.37 -0.10 0.00 16 1 -0.44 0.38 0.00 0.12 -0.10 0.00 -0.23 0.11 0.00 17 1 0.00 0.00 0.00 0.00 0.37 0.00 0.02 0.00 0.00 18 1 -0.44 -0.38 0.00 -0.11 -0.10 0.00 -0.23 -0.11 0.00 31 32 33 A A A Frequencies -- 1333.9865 1347.2239 1436.3220 Red. masses -- 1.2297 1.8862 2.4611 Frc consts -- 1.2893 2.0171 2.9915 IR Inten -- 2.3693 1.3899 83.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.01 -0.06 0.00 -0.08 0.03 0.00 2 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.07 0.00 0.00 3 6 -0.04 0.01 0.00 -0.01 -0.06 0.00 -0.08 -0.03 0.00 4 6 0.02 0.06 0.00 -0.11 0.12 0.00 0.03 0.23 0.00 5 6 -0.02 0.06 0.00 0.11 0.12 0.00 0.03 -0.23 0.00 6 6 0.01 -0.04 0.00 -0.04 -0.03 0.00 -0.03 0.05 0.00 7 6 0.01 0.01 0.00 0.03 -0.05 0.00 -0.01 0.03 0.00 8 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.00 9 6 -0.01 0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.03 0.00 10 6 -0.01 -0.04 0.00 0.04 -0.03 0.00 -0.03 -0.05 0.00 11 1 0.48 -0.14 0.00 0.37 -0.10 0.00 0.62 -0.19 0.00 12 1 0.01 0.00 0.00 0.17 -0.01 0.00 -0.05 0.05 0.00 13 1 0.00 0.09 0.00 0.00 -0.39 0.00 0.07 0.00 0.00 14 1 -0.01 0.00 0.00 -0.17 -0.01 0.00 -0.05 -0.05 0.00 15 1 -0.48 -0.14 0.00 -0.37 -0.10 0.00 0.62 0.19 0.00 16 1 0.29 -0.23 0.00 -0.34 0.24 0.00 0.05 -0.02 0.00 17 1 0.00 0.44 0.00 0.00 -0.27 0.00 0.02 0.00 0.00 18 1 -0.29 -0.23 0.00 0.34 0.24 0.00 0.05 0.02 0.00 34 35 36 A A A Frequencies -- 1445.0524 1505.2541 1506.7803 Red. masses -- 1.9878 1.8726 2.4993 Frc consts -- 2.4457 2.4998 3.3432 IR Inten -- 0.0841 6.8163 19.3586 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 -0.07 0.01 0.00 0.19 0.06 0.00 2 6 0.00 0.09 0.00 0.00 -0.05 0.00 -0.16 0.00 0.00 3 6 -0.12 -0.04 0.00 0.07 0.01 0.00 0.19 -0.06 0.00 4 6 0.05 0.05 0.00 -0.09 0.02 0.00 -0.05 -0.01 0.00 5 6 -0.05 0.05 0.00 0.09 0.02 0.00 -0.05 0.01 0.00 6 6 -0.11 -0.05 0.00 0.04 -0.04 0.00 -0.08 -0.03 0.00 7 6 0.02 0.00 0.00 -0.12 0.02 0.00 -0.02 0.06 0.00 8 6 0.00 0.10 0.00 0.00 0.11 0.00 0.04 0.00 0.00 9 6 -0.02 0.00 0.00 0.12 0.02 0.00 -0.02 -0.06 0.00 10 6 0.11 -0.05 0.00 -0.04 -0.04 0.00 -0.08 0.03 0.00 11 1 -0.30 0.04 0.00 0.02 -0.06 0.00 0.32 -0.05 0.00 12 1 -0.18 -0.16 0.00 0.12 0.09 0.00 -0.42 -0.14 0.00 13 1 0.00 -0.48 0.00 0.00 0.17 0.00 -0.18 0.00 0.00 14 1 0.18 -0.16 0.00 -0.12 0.09 0.00 -0.42 0.14 0.00 15 1 0.30 0.04 0.00 -0.02 -0.06 0.00 0.32 0.05 0.00 16 1 0.32 -0.24 0.00 0.27 -0.31 0.00 0.29 -0.18 0.00 17 1 0.00 -0.27 0.00 0.00 -0.71 0.00 0.05 0.00 0.00 18 1 -0.32 -0.24 0.00 -0.27 -0.31 0.00 0.29 0.18 0.00 37 38 39 A A A Frequencies -- 1551.9390 1598.3128 1649.8647 Red. masses -- 6.0397 3.0997 7.4502 Frc consts -- 8.5707 4.6655 11.9486 IR Inten -- 8.4729 5.6679 55.2580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.18 0.00 0.10 0.02 0.00 0.07 -0.02 0.00 2 6 0.00 0.40 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.18 0.00 0.10 -0.02 0.00 0.07 0.02 0.00 4 6 0.08 0.01 0.00 -0.12 0.10 0.00 -0.23 0.15 0.00 5 6 -0.08 0.01 0.00 -0.12 -0.10 0.00 -0.23 -0.15 0.00 6 6 0.17 -0.02 0.00 0.01 0.10 0.00 0.37 0.09 0.00 7 6 -0.15 0.15 0.00 0.16 -0.14 0.00 -0.24 0.08 0.00 8 6 0.00 -0.23 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 9 6 0.15 0.15 0.00 0.16 0.14 0.00 -0.24 -0.08 0.00 10 6 -0.17 -0.02 0.00 0.01 -0.10 0.00 0.37 -0.09 0.00 11 1 0.15 -0.10 0.00 -0.14 -0.08 0.00 -0.38 0.08 0.00 12 1 0.05 -0.16 0.00 -0.17 -0.08 0.00 -0.07 -0.08 0.00 13 1 0.00 -0.58 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 14 1 -0.05 -0.16 0.00 -0.17 0.08 0.00 -0.07 0.08 0.00 15 1 -0.15 -0.10 0.00 -0.14 0.08 0.00 -0.38 -0.08 0.00 16 1 0.14 -0.09 0.00 -0.45 0.36 0.00 0.08 -0.18 0.00 17 1 0.00 0.17 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 18 1 -0.14 -0.09 0.00 -0.45 -0.36 0.00 0.08 0.18 0.00 40 41 42 A A A Frequencies -- 1661.2796 3149.8259 3151.4501 Red. masses -- 4.5099 1.0841 1.0863 Frc consts -- 7.3334 6.3369 6.3564 IR Inten -- 2.8870 0.2298 16.2937 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.20 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.20 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.17 0.09 0.00 -0.01 0.05 0.00 0.01 -0.06 0.00 7 6 0.02 -0.16 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 8 6 0.00 0.31 0.00 0.03 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.16 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 10 6 -0.17 0.09 0.00 -0.01 -0.05 0.00 -0.01 -0.06 0.00 11 1 0.43 -0.03 0.00 0.11 0.54 0.00 0.14 0.65 0.00 12 1 -0.08 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.43 -0.03 0.00 0.11 -0.54 0.00 -0.14 0.65 0.00 16 1 -0.17 -0.03 0.00 0.21 0.26 0.00 -0.15 -0.19 0.00 17 1 0.00 -0.47 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.03 0.00 0.21 -0.26 0.00 0.15 -0.19 0.00 43 44 45 A A A Frequencies -- 3159.6559 3179.2181 3188.2156 Red. masses -- 1.0875 1.0904 1.0930 Frc consts -- 6.3968 6.4937 6.5461 IR Inten -- 8.8227 40.2023 31.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 7 6 -0.01 -0.01 0.00 0.04 0.04 0.00 -0.03 -0.04 0.00 8 6 0.07 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 9 6 -0.01 0.01 0.00 -0.04 0.04 0.00 -0.03 0.04 0.00 10 6 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.02 0.00 11 1 -0.08 -0.38 0.00 -0.05 -0.23 0.00 -0.04 -0.18 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 -0.08 0.38 0.00 0.05 -0.23 0.00 -0.04 0.18 0.00 16 1 0.13 0.16 0.00 -0.42 -0.51 0.00 0.37 0.45 0.00 17 1 -0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 18 1 0.13 -0.16 0.00 0.42 -0.51 0.00 0.37 -0.45 0.00 46 47 48 A A A Frequencies -- 3217.9003 3234.7931 3244.1381 Red. masses -- 1.0878 1.0934 1.1018 Frc consts -- 6.6368 6.7411 6.8323 IR Inten -- 7.9628 16.3245 16.9741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 -0.06 0.00 0.02 -0.05 0.00 2 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 3 6 0.01 0.03 0.00 -0.02 -0.06 0.00 0.02 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.13 0.37 0.00 -0.23 0.67 0.00 -0.19 0.55 0.00 13 1 0.83 0.00 0.00 0.00 -0.01 0.00 -0.56 0.00 0.00 14 1 -0.13 -0.37 0.00 0.23 0.67 0.00 -0.19 -0.55 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 128.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 634.073911442.354842076.42875 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13660 0.06005 0.04171 Rotational constants (GHZ): 2.84626 1.25125 0.86916 Zero-point vibrational energy 384785.4 (Joules/Mol) 91.96591 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.69 247.45 465.45 485.02 593.75 (Kelvin) 621.01 717.51 827.81 878.60 981.61 1053.71 1074.94 1079.33 1132.01 1148.25 1195.81 1270.01 1317.29 1347.62 1394.09 1411.06 1434.33 1448.96 1497.39 1542.19 1571.79 1723.06 1804.12 1804.53 1891.11 1919.31 1938.35 2066.54 2079.11 2165.72 2167.92 2232.89 2299.61 2373.78 2390.21 4531.89 4534.23 4546.03 4574.18 4587.13 4629.84 4654.14 4667.59 Zero-point correction= 0.146557 (Hartree/Particle) Thermal correction to Energy= 0.153652 Thermal correction to Enthalpy= 0.154596 Thermal correction to Gibbs Free Energy= 0.115048 Sum of electronic and zero-point Energies= -385.691603 Sum of electronic and thermal Energies= -385.684508 Sum of electronic and thermal Enthalpies= -385.683564 Sum of electronic and thermal Free Energies= -385.723111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.418 29.607 83.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 29.031 Vibrational 94.640 23.645 13.748 Vibration 1 0.624 1.884 2.474 Vibration 2 0.626 1.877 2.414 Vibration 3 0.708 1.628 1.292 Vibration 4 0.718 1.601 1.226 Vibration 5 0.776 1.443 0.917 Vibration 6 0.793 1.401 0.853 Vibration 7 0.854 1.253 0.661 Vibration 8 0.932 1.085 0.494 Vibration 9 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.120646D-52 -52.918487 -121.849320 Total V=0 0.311113D+15 14.492918 33.371178 Vib (Bot) 0.429352D-66 -66.367187 -152.816095 Vib (Bot) 1 0.121101D+01 0.083149 0.191457 Vib (Bot) 2 0.117098D+01 0.068549 0.157840 Vib (Bot) 3 0.579866D+00 -0.236672 -0.544959 Vib (Bot) 4 0.551823D+00 -0.258200 -0.594528 Vib (Bot) 5 0.427855D+00 -0.368704 -0.848972 Vib (Bot) 6 0.403174D+00 -0.394507 -0.908387 Vib (Bot) 7 0.329950D+00 -0.481551 -1.108813 Vib (Bot) 8 0.266076D+00 -0.574994 -1.323972 Vib (Bot) 9 0.241839D+00 -0.616474 -1.419483 Vib (V=0) 0.110718D+02 1.044219 2.404403 Vib (V=0) 1 0.181017D+01 0.257720 0.593422 Vib (V=0) 2 0.177326D+01 0.248772 0.572820 Vib (V=0) 3 0.126567D+01 0.102319 0.235598 Vib (V=0) 4 0.124465D+01 0.095048 0.218857 Vib (V=0) 5 0.115807D+01 0.063736 0.146757 Vib (V=0) 6 0.114230D+01 0.057780 0.133044 Vib (V=0) 7 0.109906D+01 0.041020 0.094451 Vib (V=0) 8 0.106639D+01 0.027916 0.064278 Vib (V=0) 9 0.105542D+01 0.023423 0.053934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569624D+08 7.755589 17.857903 Rotational 0.493300D+06 5.693111 13.108872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017558 -0.000056383 -0.000004076 2 6 0.000090308 0.000001346 0.000002597 3 6 0.000020095 0.000055443 0.000000263 4 6 -0.000017767 -0.000175283 -0.000003742 5 6 -0.000014497 0.000175446 0.000005372 6 6 -0.000029884 0.000015939 0.000000848 7 6 0.000003333 0.000049100 -0.000000318 8 6 -0.000027688 0.000001164 -0.000000024 9 6 0.000001295 -0.000050507 0.000000036 10 6 -0.000027159 -0.000016289 -0.000000600 11 1 -0.000009235 0.000006308 0.000000396 12 1 -0.000007206 0.000024610 -0.000000476 13 1 0.000008661 -0.000000043 -0.000000007 14 1 -0.000007319 -0.000024566 0.000000024 15 1 -0.000009128 -0.000006280 -0.000000291 16 1 0.000003196 -0.000012433 -0.000000222 17 1 0.000002134 -0.000000060 0.000000069 18 1 0.000003301 0.000012488 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175446 RMS 0.000040159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152712 RMS 0.000024765 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00913 0.01197 0.01286 0.01308 0.01449 Eigenvalues --- 0.01567 0.01731 0.02090 0.02180 0.02233 Eigenvalues --- 0.02602 0.02674 0.02744 0.03901 0.04306 Eigenvalues --- 0.09629 0.10787 0.11112 0.12047 0.12199 Eigenvalues --- 0.12539 0.13707 0.13838 0.14801 0.16405 Eigenvalues --- 0.17049 0.17442 0.19569 0.19902 0.24958 Eigenvalues --- 0.25527 0.35161 0.35192 0.35469 0.35603 Eigenvalues --- 0.35733 0.36025 0.36668 0.36888 0.37504 Eigenvalues --- 0.38266 0.41117 0.43755 0.44602 0.45983 Eigenvalues --- 0.47709 0.48361 0.513251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 22.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016348 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65381 0.00004 0.00000 0.00012 0.00012 2.65393 R2 2.65577 0.00006 0.00000 0.00014 0.00014 2.65591 R3 2.04795 -0.00003 0.00000 -0.00007 -0.00007 2.04787 R4 2.65382 0.00004 0.00000 0.00011 0.00011 2.65393 R5 2.05051 0.00001 0.00000 0.00001 0.00001 2.05052 R6 2.65576 0.00007 0.00000 0.00015 0.00015 2.65591 R7 2.04795 -0.00003 0.00000 -0.00007 -0.00007 2.04787 R8 2.83613 -0.00015 0.00000 -0.00064 -0.00064 2.83549 R9 2.63032 0.00004 0.00000 0.00008 0.00008 2.63039 R10 2.63031 0.00004 0.00000 0.00008 0.00008 2.63039 R11 2.64208 0.00000 0.00000 0.00001 0.00001 2.64209 R12 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 R13 2.64214 -0.00004 0.00000 -0.00007 -0.00007 2.64207 R14 2.05562 0.00001 0.00000 0.00003 0.00003 2.05565 R15 2.64215 -0.00004 0.00000 -0.00008 -0.00008 2.64207 R16 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05804 R17 2.64208 0.00000 0.00000 0.00002 0.00002 2.64209 R18 2.05562 0.00001 0.00000 0.00003 0.00003 2.05565 R19 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 A1 1.89393 0.00001 0.00000 -0.00003 -0.00003 1.89389 A2 2.20446 0.00000 0.00000 0.00002 0.00002 2.20448 A3 2.18480 0.00000 0.00000 0.00002 0.00002 2.18481 A4 1.91880 -0.00005 0.00000 -0.00014 -0.00014 1.91866 A5 2.18219 0.00003 0.00000 0.00007 0.00007 2.18226 A6 2.18219 0.00003 0.00000 0.00007 0.00007 2.18226 A7 1.89393 0.00001 0.00000 -0.00003 -0.00003 1.89389 A8 2.20446 0.00000 0.00000 0.00002 0.00002 2.20448 A9 2.18480 0.00000 0.00000 0.00001 0.00001 2.18481 A10 1.85906 0.00002 0.00000 0.00010 0.00010 1.85917 A11 2.20152 0.00000 0.00000 -0.00001 -0.00001 2.20151 A12 2.22260 -0.00002 0.00000 -0.00010 -0.00010 2.22251 A13 1.85906 0.00002 0.00000 0.00011 0.00011 1.85917 A14 2.20152 0.00000 0.00000 0.00000 0.00000 2.20151 A15 2.22261 -0.00002 0.00000 -0.00010 -0.00010 2.22251 A16 2.25264 0.00004 0.00000 0.00019 0.00019 2.25283 A17 2.01182 -0.00001 0.00000 -0.00001 -0.00001 2.01181 A18 2.01873 -0.00003 0.00000 -0.00019 -0.00019 2.01854 A19 2.24571 0.00001 0.00000 0.00007 0.00007 2.24578 A20 2.01865 -0.00002 0.00000 -0.00016 -0.00016 2.01849 A21 2.01883 0.00000 0.00000 0.00009 0.00009 2.01891 A22 2.26605 -0.00005 0.00000 -0.00032 -0.00032 2.26573 A23 2.00857 0.00003 0.00000 0.00016 0.00016 2.00873 A24 2.00857 0.00003 0.00000 0.00016 0.00016 2.00873 A25 2.24571 0.00001 0.00000 0.00007 0.00007 2.24578 A26 2.01882 0.00000 0.00000 0.00009 0.00009 2.01891 A27 2.01865 -0.00002 0.00000 -0.00016 -0.00016 2.01849 A28 2.25264 0.00004 0.00000 0.00019 0.00019 2.25283 A29 2.01182 -0.00001 0.00000 0.00000 0.00000 2.01181 A30 2.01873 -0.00003 0.00000 -0.00019 -0.00019 2.01854 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D26 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D39 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.092636D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4054 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4043 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0851 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4054 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5008 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.3919 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3982 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0878 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3982 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0891 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3981 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0878 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.514 -DE/DX = 0.0 ! ! A2 A(2,1,12) 126.3064 -DE/DX = 0.0 ! ! A3 A(5,1,12) 125.1796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.9393 -DE/DX = -0.0001 ! ! A5 A(1,2,13) 125.0304 -DE/DX = 0.0 ! ! A6 A(3,2,13) 125.0303 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.514 -DE/DX = 0.0 ! ! A8 A(2,3,14) 126.3063 -DE/DX = 0.0 ! ! A9 A(4,3,14) 125.1797 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.5164 -DE/DX = 0.0 ! ! A11 A(3,4,10) 126.1378 -DE/DX = 0.0 ! ! A12 A(5,4,10) 127.3458 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.5163 -DE/DX = 0.0 ! ! A14 A(1,5,6) 126.1376 -DE/DX = 0.0 ! ! A15 A(4,5,6) 127.3461 -DE/DX = 0.0 ! ! A16 A(5,6,7) 129.0667 -DE/DX = 0.0 ! ! A17 A(5,6,15) 115.2687 -DE/DX = 0.0 ! ! A18 A(7,6,15) 115.6645 -DE/DX = 0.0 ! ! A19 A(6,7,8) 128.6697 -DE/DX = 0.0 ! ! A20 A(6,7,16) 115.6601 -DE/DX = 0.0 ! ! A21 A(8,7,16) 115.6702 -DE/DX = 0.0 ! ! A22 A(7,8,9) 129.8352 -DE/DX = -0.0001 ! ! A23 A(7,8,17) 115.0825 -DE/DX = 0.0 ! ! A24 A(9,8,17) 115.0823 -DE/DX = 0.0 ! ! A25 A(8,9,10) 128.6698 -DE/DX = 0.0 ! ! A26 A(8,9,18) 115.67 -DE/DX = 0.0 ! ! A27 A(10,9,18) 115.6602 -DE/DX = 0.0 ! ! A28 A(4,10,9) 129.0668 -DE/DX = 0.0 ! ! A29 A(4,10,11) 115.2686 -DE/DX = 0.0 ! ! A30 A(9,10,11) 115.6646 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) 180.001 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0007 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 179.9995 -DE/DX = 0.0 ! ! D7 D(12,1,5,4) -180.0011 -DE/DX = 0.0 ! ! D8 D(12,1,5,6) 0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9993 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.0004 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0005 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0008 -DE/DX = 0.0 ! ! D16 D(14,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.002 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -179.9999 -DE/DX = 0.0 ! ! D19 D(10,4,5,1) -179.9993 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) -0.0013 -DE/DX = 0.0 ! ! D21 D(3,4,10,9) 179.9989 -DE/DX = 0.0 ! ! D22 D(3,4,10,11) -0.0006 -DE/DX = 0.0 ! ! D23 D(5,4,10,9) 0.0005 -DE/DX = 0.0 ! ! D24 D(5,4,10,11) 180.001 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) 179.9984 -DE/DX = 0.0 ! ! D26 D(1,5,6,15) -0.0011 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0007 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 180.0012 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0004 -DE/DX = 0.0 ! ! D30 D(5,6,7,16) 180.0004 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9999 -DE/DX = 0.0 ! ! D32 D(15,6,7,16) -0.0001 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0005 -DE/DX = 0.0 ! ! D34 D(6,7,8,17) 179.9995 -DE/DX = 0.0 ! ! D35 D(16,7,8,9) -180.0005 -DE/DX = 0.0 ! ! D36 D(16,7,8,17) -0.0005 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0003 -DE/DX = 0.0 ! ! D38 D(7,8,9,18) -180.0003 -DE/DX = 0.0 ! ! D39 D(17,8,9,10) -180.0003 -DE/DX = 0.0 ! ! D40 D(17,8,9,18) -0.0003 -DE/DX = 0.0 ! ! D41 D(8,9,10,4) 0.0004 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D43 D(18,9,10,4) 180.0004 -DE/DX = 0.0 ! ! 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Rotating derivatives, DoTrsp=T IDiff= 2 LEDeriv= 2645 LFDPrp= 0 LDFDPr= 0. Job cpu time: 0 days 0 hours 0 minutes 11.6 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 21 09:44:25 2004.