Entering Link 1 = C:\G03W\l1.exe PID= 1972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 B.05, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 21-Jun-2004 ********************************************** %chk=naphthalene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------- # opt freq b3lyp/6-31g(d) ------------------------- 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; ----------- Naphthalene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 C 3 B9 2 A8 1 D7 0 C 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 6 B12 5 A11 4 D10 0 C 11 B13 4 A12 3 D11 0 C 10 B14 3 A13 2 D12 0 H 11 B15 4 A14 3 D13 0 H 14 B16 11 A15 4 D14 0 H 15 B17 10 A16 3 D15 0 Variables: B1 1.4014 B2 1.4014 B3 1.4014 B4 1.4014 B5 1.4014 B6 2.1467 B7 1.07 B8 1.07 B9 1.4014 B10 1.4014 B11 1.07 B12 1.07 B13 1.4014 B14 1.4014 B15 1.07 B16 1.07 B17 1.07 A1 120. A2 120. A3 120. A4 120. A5 94.42696 A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 -180. D9 -180. D10 -180. D11 0. D12 180. D13 -180. D14 180. D15 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.4014 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4014 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4014 estimate D2E/DX2 ! ! R7 R(3,10) 1.4014 estimate D2E/DX2 ! ! R8 R(4,5) 1.4014 estimate D2E/DX2 ! ! R9 R(4,11) 1.4014 estimate D2E/DX2 ! ! R10 R(5,6) 1.4014 estimate D2E/DX2 ! ! R11 R(5,12) 1.07 estimate D2E/DX2 ! ! R12 R(6,13) 1.07 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.4014 estimate D2E/DX2 ! ! R15 R(11,14) 1.4014 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! R17 R(14,15) 1.4014 estimate D2E/DX2 ! ! R18 R(14,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0 estimate D2E/DX2 ! ! A19 A(3,10,7) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.0 estimate D2E/DX2 ! ! A21 A(7,10,15) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,14) 120.0 estimate D2E/DX2 ! ! A23 A(4,11,16) 120.0 estimate D2E/DX2 ! ! A24 A(14,11,16) 120.0 estimate D2E/DX2 ! ! A25 A(11,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(11,14,17) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,17) 120.0 estimate D2E/DX2 ! ! A28 A(10,15,14) 120.0 estimate D2E/DX2 ! ! A29 A(10,15,18) 120.0 estimate D2E/DX2 ! ! A30 A(14,15,18) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 180.0 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 180.0 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.0 estimate D2E/DX2 ! ! D33 D(3,10,15,14) 0.0 estimate D2E/DX2 ! ! D34 D(3,10,15,18) 180.0 estimate D2E/DX2 ! ! D35 D(7,10,15,14) 180.0 estimate D2E/DX2 ! ! D36 D(7,10,15,18) 0.0 estimate D2E/DX2 ! ! D37 D(4,11,14,15) 0.0 estimate D2E/DX2 ! ! D38 D(4,11,14,17) 180.0 estimate D2E/DX2 ! ! D39 D(16,11,14,15) 180.0 estimate D2E/DX2 ! ! D40 D(16,11,14,17) 0.0 estimate D2E/DX2 ! ! D41 D(11,14,15,10) 0.0 estimate D2E/DX2 ! ! D42 D(11,14,15,18) 180.0 estimate D2E/DX2 ! ! D43 D(17,14,15,10) 180.0 estimate D2E/DX2 ! ! D44 D(17,14,15,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.401400 3 6 0 1.213648 0.000000 2.102100 4 6 0 2.427296 0.000000 1.401400 5 6 0 2.427296 0.000000 0.000000 6 6 0 1.213648 0.000000 -0.700700 7 1 0 0.287001 0.000000 4.038500 8 1 0 -0.926647 0.000000 -0.535000 9 1 0 -0.926647 0.000000 1.936400 10 6 0 1.213648 0.000000 3.503500 11 6 0 3.640944 0.000000 2.102100 12 1 0 3.353943 0.000000 -0.535000 13 1 0 1.213648 0.000000 -1.770700 14 6 0 3.640944 0.000000 3.503500 15 6 0 2.427296 0.000000 4.204200 16 1 0 4.567591 0.000000 1.567100 17 1 0 4.567591 0.000000 4.038500 18 1 0 2.427296 0.000000 5.274200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.427296 1.401400 0.000000 4 C 2.802800 2.427296 1.401400 0.000000 5 C 2.427296 2.802800 2.427296 1.401400 0.000000 6 C 1.401400 2.427296 2.802800 2.427296 1.401400 7 H 4.048685 2.652671 2.146700 3.396345 4.570596 8 H 1.070000 2.146700 3.396345 3.872800 3.396345 9 H 2.146700 1.070000 2.146700 3.396345 3.872800 10 C 3.707756 2.427296 1.401400 2.427296 3.707756 11 C 4.204200 3.707756 2.427296 1.401400 2.427296 12 H 3.396345 3.872800 3.396345 2.146700 1.070000 13 H 2.146700 3.396345 3.872800 3.396345 2.146700 14 C 5.052820 4.204200 2.802800 2.427296 3.707756 15 C 4.854592 3.707756 2.427296 2.802800 4.204200 16 H 4.828943 4.570596 3.396345 2.146700 2.652671 17 H 6.096915 5.274200 3.872800 3.396345 4.570596 18 H 5.805941 4.570596 3.396345 3.872800 5.274200 6 7 8 9 10 6 C 0.000000 7 H 4.828943 0.000000 8 H 2.146700 4.731791 0.000000 9 H 3.396345 2.427296 2.471400 0.000000 10 C 4.204200 1.070000 4.570596 2.652671 0.000000 11 C 3.707756 3.872800 5.274200 4.570596 2.802800 12 H 2.146700 5.506636 4.280590 4.942800 4.570596 13 H 1.070000 5.882642 2.471400 4.280590 5.274200 14 C 4.854592 3.396345 6.096915 4.828943 2.427296 15 C 5.052820 2.146700 5.805941 4.048685 1.401400 16 H 4.048685 4.942800 5.882642 5.506636 3.872800 17 H 5.805941 4.280590 7.148675 5.882642 3.396345 18 H 6.096915 2.471400 6.707886 4.731791 2.146700 11 12 13 14 15 11 C 0.000000 12 H 2.652671 0.000000 13 H 4.570596 2.471400 0.000000 14 C 1.401400 4.048685 5.805941 0.000000 15 C 2.427296 4.828943 6.096915 1.401400 0.000000 16 H 1.070000 2.427296 4.731791 2.146700 3.396345 17 H 2.146700 4.731791 6.707886 1.070000 2.146700 18 H 3.396345 5.882642 7.148675 2.146700 1.070000 16 17 18 16 H 0.000000 17 H 2.471400 0.000000 18 H 4.280590 2.471400 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -2.427296 -0.700700 2 6 0 0.000000 -1.213648 -1.401400 3 6 0 0.000000 0.000000 -0.700700 4 6 0 0.000000 0.000000 0.700700 5 6 0 0.000000 -1.213648 1.401400 6 6 0 0.000000 -2.427296 0.700700 7 1 0 0.000000 1.213648 -2.471400 8 1 0 0.000000 -3.353943 -1.235700 9 1 0 0.000000 -1.213648 -2.471400 10 6 0 0.000000 1.213648 -1.401400 11 6 0 0.000000 1.213648 1.401400 12 1 0 0.000000 -1.213648 2.471400 13 1 0 0.000000 -3.353943 1.235700 14 6 0 0.000000 2.427296 0.700700 15 6 0 0.000000 2.427296 -0.700700 16 1 0 0.000000 1.213648 2.471400 17 1 0 0.000000 3.353943 1.235700 18 1 0 0.000000 3.353943 -1.235700 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1508027 1.2484917 0.8941777 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 29 symmetry adapted basis functions of B3G symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U 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 459.9776913046 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 34 9 11 29 9 34 29 11 NBsUse= 166 1.00D-06 NBFU= 34 9 11 29 9 34 29 11 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 (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AU) (AG) (B2U) (B2G) (B1U) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3U) (B2U) (B1G) (B3G) (AG) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B3U) (AG) (B1U) (AU) (B2G) (B3U) (B1G) (AU) (B1U) (B3G) (AG) (B1U) (B2G) (B2U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B3U) (B2U) (B3G) (B1G) (B1U) (AG) (AU) (B1G) (B3U) (B1G) (B2G) (B3U) (AU) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (AG) (B2G) (B2U) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B3U) (AG) (B1U) (B2U) (B3G) (AG) (B1G) (B2G) (AU) (B1U) (B2G) (B3U) (B1G) (B3G) (AU) (B2U) (B2U) (AG) (AU) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -385.886472319 A.U. after 14 cycles Convg = 0.2863D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (AG) (B3G) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B3U) (B2U) (B1U) (B1G) (AG) (B2G) (B3G) (B2U) (B2U) (B3U) (AG) (B1U) (B3G) (AG) (AU) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B2G) (B3U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (B3G) (AG) (B1G) (B2G) (AU) (B1U) (B2G) (B3U) (B3G) (B1G) (AU) (B2U) (B2U) (AG) (AU) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18907 -10.18856 -10.18745 -10.18745 -10.18696 Alpha occ. eigenvalues -- -10.18695 -10.18602 -10.18600 -10.18598 -10.18595 Alpha occ. eigenvalues -- -0.87398 -0.81415 -0.77267 -0.74060 -0.70934 Alpha occ. eigenvalues -- -0.62663 -0.60619 -0.60037 -0.51355 -0.50985 Alpha occ. eigenvalues -- -0.48885 -0.45245 -0.44107 -0.41640 -0.40821 Alpha occ. eigenvalues -- -0.39571 -0.38905 -0.37120 -0.33645 -0.33048 Alpha occ. eigenvalues -- -0.32014 -0.28133 -0.24308 -0.20606 Alpha virt. eigenvalues -- -0.03897 -0.00037 0.03349 0.10156 0.10166 Alpha virt. eigenvalues -- 0.11949 0.12611 0.16784 0.17306 0.17778 Alpha virt. eigenvalues -- 0.18716 0.20855 0.21259 0.25684 0.27988 Alpha virt. eigenvalues -- 0.31719 0.32074 0.32117 0.32497 0.36816 Alpha virt. eigenvalues -- 0.48869 0.51237 0.51328 0.51426 0.52019 Alpha virt. eigenvalues -- 0.53062 0.55084 0.56178 0.57106 0.59594 Alpha virt. eigenvalues -- 0.59901 0.60886 0.60924 0.61327 0.61911 Alpha virt. eigenvalues -- 0.62229 0.62729 0.63063 0.63862 0.67508 Alpha virt. eigenvalues -- 0.69126 0.69215 0.75969 0.83192 0.83391 Alpha virt. eigenvalues -- 0.83828 0.84762 0.85365 0.86475 0.87203 Alpha virt. eigenvalues -- 0.91029 0.91307 0.92389 0.94435 0.95189 Alpha virt. eigenvalues -- 0.98526 1.00491 1.05021 1.05757 1.07008 Alpha virt. eigenvalues -- 1.10064 1.15679 1.19975 1.21021 1.23877 Alpha virt. eigenvalues -- 1.26090 1.28158 1.30750 1.39880 1.40829 Alpha virt. eigenvalues -- 1.45048 1.45942 1.47278 1.48722 1.49162 Alpha virt. eigenvalues -- 1.49619 1.50001 1.50820 1.54506 1.72051 Alpha virt. eigenvalues -- 1.79601 1.80371 1.87223 1.90724 1.91513 Alpha virt. eigenvalues -- 1.91616 1.93017 1.97280 1.97517 1.97632 Alpha virt. eigenvalues -- 2.00432 2.03699 2.06659 2.13272 2.14053 Alpha virt. eigenvalues -- 2.15879 2.18814 2.20716 2.20853 2.26748 Alpha virt. eigenvalues -- 2.30087 2.31928 2.32907 2.33010 2.38645 Alpha virt. eigenvalues -- 2.43786 2.58577 2.61737 2.62108 2.63505 Alpha virt. eigenvalues -- 2.65846 2.69215 2.70882 2.76926 2.78443 Alpha virt. eigenvalues -- 2.83552 2.86561 2.90646 2.94574 3.08233 Alpha virt. eigenvalues -- 3.40192 3.49908 4.09320 4.09324 4.12349 Alpha virt. eigenvalues -- 4.13217 4.14122 4.26561 4.35242 4.40866 Alpha virt. eigenvalues -- 4.51499 4.82473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906803 0.502639 -0.000954 -0.040052 -0.017936 0.503207 2 C 0.502639 5.139765 0.445740 -0.029931 -0.075842 -0.017936 3 C -0.000954 0.445740 4.668309 0.490272 -0.029931 -0.040052 4 C -0.040052 -0.029931 0.490272 4.668309 0.445740 -0.000954 5 C -0.017936 -0.075842 -0.029931 0.445740 5.139765 0.502639 6 C 0.503207 -0.017936 -0.040052 -0.000954 0.502639 4.906803 7 H 0.000273 -0.010032 -0.042030 0.005129 -0.000196 0.000010 8 H 0.358421 -0.037556 0.002848 0.001089 0.004393 -0.043337 9 H -0.046926 0.356977 -0.042030 0.005129 0.000538 0.004588 10 C 0.009028 -0.102889 0.445740 -0.029931 0.017341 -0.000684 11 C -0.000684 0.017341 -0.029931 0.445740 -0.102889 0.009028 12 H 0.004588 0.000538 0.005129 -0.042030 0.356977 -0.046926 13 H -0.043337 0.004393 0.001089 0.002848 -0.037556 0.358421 14 C 0.000067 -0.000684 -0.040052 -0.000954 0.009028 -0.000398 15 C -0.000398 0.009028 -0.000954 -0.040052 -0.000684 0.000067 16 H 0.000010 -0.000196 0.005129 -0.042030 -0.010032 0.000273 17 H -0.000001 0.000011 0.001089 0.002848 -0.000223 0.000004 18 H 0.000004 -0.000223 0.002848 0.001089 0.000011 -0.000001 7 8 9 10 11 12 1 C 0.000273 0.358421 -0.046926 0.009028 -0.000684 0.004588 2 C -0.010032 -0.037556 0.356977 -0.102889 0.017341 0.000538 3 C -0.042030 0.002848 -0.042030 0.445740 -0.029931 0.005129 4 C 0.005129 0.001089 0.005129 -0.029931 0.445740 -0.042030 5 C -0.000196 0.004393 0.000538 0.017341 -0.102889 0.356977 6 C 0.000010 -0.043337 0.004588 -0.000684 0.009028 -0.046926 7 H 0.601241 -0.000013 0.006683 0.356977 0.000538 0.000003 8 H -0.000013 0.596875 -0.005048 -0.000223 0.000011 -0.000195 9 H 0.006683 -0.005048 0.601241 -0.010032 -0.000196 0.000021 10 C 0.356977 -0.000223 -0.010032 5.139765 -0.075842 -0.000196 11 C 0.000538 0.000011 -0.000196 -0.075842 5.139765 -0.010032 12 H 0.000003 -0.000195 0.000021 -0.000196 -0.010032 0.601241 13 H 0.000000 -0.005315 -0.000195 0.000011 -0.000223 -0.005048 14 C 0.004588 -0.000001 0.000010 -0.017936 0.502639 0.000273 15 C -0.046926 0.000004 0.000273 0.502639 -0.017936 0.000010 16 H 0.000021 0.000000 0.000003 0.000538 0.356977 0.006683 17 H -0.000195 0.000000 0.000000 0.004393 -0.037556 -0.000013 18 H -0.005048 0.000000 -0.000013 -0.037556 0.004393 0.000000 13 14 15 16 17 18 1 C -0.043337 0.000067 -0.000398 0.000010 -0.000001 0.000004 2 C 0.004393 -0.000684 0.009028 -0.000196 0.000011 -0.000223 3 C 0.001089 -0.040052 -0.000954 0.005129 0.001089 0.002848 4 C 0.002848 -0.000954 -0.040052 -0.042030 0.002848 0.001089 5 C -0.037556 0.009028 -0.000684 -0.010032 -0.000223 0.000011 6 C 0.358421 -0.000398 0.000067 0.000273 0.000004 -0.000001 7 H 0.000000 0.004588 -0.046926 0.000021 -0.000195 -0.005048 8 H -0.005315 -0.000001 0.000004 0.000000 0.000000 0.000000 9 H -0.000195 0.000010 0.000273 0.000003 0.000000 -0.000013 10 C 0.000011 -0.017936 0.502639 0.000538 0.004393 -0.037556 11 C -0.000223 0.502639 -0.017936 0.356977 -0.037556 0.004393 12 H -0.005048 0.000273 0.000010 0.006683 -0.000013 0.000000 13 H 0.596875 0.000004 -0.000001 -0.000013 0.000000 0.000000 14 C 0.000004 4.906803 0.503207 -0.046926 0.358421 -0.043337 15 C -0.000001 0.503207 4.906803 0.004588 -0.043337 0.358421 16 H -0.000013 -0.046926 0.004588 0.601241 -0.005048 -0.000195 17 H 0.000000 0.358421 -0.043337 -0.005048 0.596875 -0.005315 18 H 0.000000 -0.043337 0.358421 -0.000195 -0.005315 0.596875 Mulliken atomic charges: 1 1 C -0.134751 2 C -0.201143 3 C 0.157740 4 C 0.157740 5 C -0.201143 6 C -0.134751 7 H 0.128978 8 H 0.128046 9 H 0.128978 10 C -0.201143 11 C -0.201143 12 H 0.128978 13 H 0.128046 14 C -0.134751 15 C -0.134751 16 H 0.128978 17 H 0.128046 18 H 0.128046 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006705 2 C -0.072165 3 C 0.157740 4 C 0.157740 5 C -0.072165 6 C -0.006705 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.072165 11 C -0.072165 12 H 0.000000 13 H 0.000000 14 C -0.006705 15 C -0.006705 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1275.1171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9962 YY= -50.8757 ZZ= -50.8220 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4315 YY= 3.6889 ZZ= 3.7426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.3030 YYYY= -1063.3371 ZZZZ= -472.3380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -226.9109 XXZZ= -105.3958 YYZZ= -260.4791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.599776913046D+02 E-N=-1.813347104269D+03 KE= 3.823964092056D+02 Symmetry AG KE= 1.122453914780D+02 Symmetry B1G KE= 1.979426227144D+00 Symmetry B2G KE= 2.155255191533D+00 Symmetry B3G KE= 7.542457637035D+01 Symmetry AU KE= 2.364553868803D+00 Symmetry B1U KE= 1.067057683687D+02 Symmetry B2U KE= 7.740422557581D+01 Symmetry B3U KE= 4.117212125271D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001804108 0.000000000 0.028011835 2 6 -0.000783746 0.000000000 -0.038477716 3 6 -0.020046457 0.000000000 0.011573828 4 6 0.020046457 0.000000000 -0.011573828 5 6 -0.032930807 0.000000000 -0.019917602 6 6 0.023356907 0.000000000 0.015568321 7 1 -0.010761237 0.000000000 0.005249719 8 1 -0.010516417 0.000000000 -0.005755729 9 1 -0.009927009 0.000000000 0.006694645 10 6 0.032930807 0.000000000 0.019917602 11 6 0.000783746 0.000000000 0.038477716 12 1 0.010761237 0.000000000 -0.005249719 13 1 0.000273601 0.000000000 -0.011985349 14 6 -0.001804108 0.000000000 -0.028011835 15 6 -0.023356907 0.000000000 -0.015568321 16 1 0.009927009 0.000000000 -0.006694645 17 1 0.010516417 0.000000000 0.005755729 18 1 -0.000273601 0.000000000 0.011985349 ------------------------------------------------------------------- Cartesian Forces: Max 0.038477716 RMS 0.014463391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024259744 RMS 0.007075658 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 --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22351 0.22834 0.24293 0.24719 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39089 0.41025 0.41662 Eigenvalues --- 0.43077 0.45389 0.45389 0.45389 0.45389 Eigenvalues --- 0.45389 0.45389 0.453891000.000001000.00000 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=-1.12755727D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02302331 RMS(Int)= 0.00015213 Iteration 2 RMS(Cart)= 0.00015827 RMS(Int)= 0.00004130 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.01651 0.00000 -0.03728 -0.03732 2.61094 R2 2.64826 0.01150 0.00000 0.02113 0.02105 2.66932 R3 2.02201 0.01199 0.00000 0.03125 0.03125 2.05325 R4 2.64826 0.01583 0.00000 0.03584 0.03587 2.68413 R5 2.02201 0.01194 0.00000 0.03114 0.03114 2.05315 R6 2.64826 0.02426 0.00000 0.05934 0.05949 2.70776 R7 2.64826 0.01583 0.00000 0.03584 0.03587 2.68413 R8 2.64826 0.01583 0.00000 0.03584 0.03587 2.68413 R9 2.64826 0.01583 0.00000 0.03584 0.03587 2.68413 R10 2.64826 -0.01651 0.00000 -0.03728 -0.03732 2.61094 R11 2.02201 0.01194 0.00000 0.03114 0.03114 2.05315 R12 2.02201 0.01199 0.00000 0.03125 0.03125 2.05325 R13 2.02201 0.01194 0.00000 0.03114 0.03114 2.05315 R14 2.64826 -0.01651 0.00000 -0.03728 -0.03732 2.61094 R15 2.64826 -0.01651 0.00000 -0.03728 -0.03732 2.61094 R16 2.02201 0.01194 0.00000 0.03114 0.03114 2.05315 R17 2.64826 0.01150 0.00000 0.02113 0.02105 2.66932 R18 2.02201 0.01199 0.00000 0.03125 0.03125 2.05325 R19 2.02201 0.01199 0.00000 0.03125 0.03125 2.05325 A1 2.09440 0.00376 0.00000 0.00651 0.00641 2.10081 A2 2.09440 -0.00216 0.00000 -0.00487 -0.00482 2.08957 A3 2.09440 -0.00160 0.00000 -0.00164 -0.00159 2.09280 A4 2.09440 0.00231 0.00000 0.01126 0.01128 2.10568 A5 2.09440 -0.00031 0.00000 -0.00071 -0.00072 2.09368 A6 2.09440 -0.00200 0.00000 -0.01055 -0.01057 2.08383 A7 2.09440 -0.00607 0.00000 -0.01777 -0.01769 2.07670 A8 2.09440 0.01214 0.00000 0.03553 0.03539 2.12978 A9 2.09440 -0.00607 0.00000 -0.01777 -0.01769 2.07670 A10 2.09440 -0.00607 0.00000 -0.01777 -0.01769 2.07670 A11 2.09440 -0.00607 0.00000 -0.01777 -0.01769 2.07670 A12 2.09440 0.01214 0.00000 0.03553 0.03539 2.12978 A13 2.09440 0.00231 0.00000 0.01126 0.01128 2.10568 A14 2.09440 -0.00200 0.00000 -0.01055 -0.01057 2.08383 A15 2.09440 -0.00031 0.00000 -0.00071 -0.00072 2.09368 A16 2.09440 0.00376 0.00000 0.00651 0.00641 2.10081 A17 2.09440 -0.00160 0.00000 -0.00164 -0.00159 2.09280 A18 2.09440 -0.00216 0.00000 -0.00487 -0.00482 2.08957 A19 2.09440 -0.00200 0.00000 -0.01055 -0.01057 2.08383 A20 2.09440 0.00231 0.00000 0.01126 0.01128 2.10568 A21 2.09440 -0.00031 0.00000 -0.00071 -0.00072 2.09368 A22 2.09440 0.00231 0.00000 0.01126 0.01128 2.10568 A23 2.09440 -0.00200 0.00000 -0.01055 -0.01057 2.08383 A24 2.09440 -0.00031 0.00000 -0.00071 -0.00072 2.09368 A25 2.09440 0.00376 0.00000 0.00651 0.00641 2.10081 A26 2.09440 -0.00216 0.00000 -0.00487 -0.00482 2.08957 A27 2.09440 -0.00160 0.00000 -0.00164 -0.00159 2.09280 A28 2.09440 0.00376 0.00000 0.00651 0.00641 2.10081 A29 2.09440 -0.00216 0.00000 -0.00487 -0.00482 2.08957 A30 2.09440 -0.00160 0.00000 -0.00164 -0.00159 2.09280 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024260 0.000450 NO RMS Force 0.007076 0.000300 NO Maximum Displacement 0.078546 0.001800 NO RMS Displacement 0.022965 0.001200 NO Predicted change in Energy=-5.791618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008452 0.000000 -0.003498 2 6 0 -0.017313 0.000000 1.378125 3 6 0 1.200016 0.000000 2.109971 4 6 0 2.440928 0.000000 1.393529 5 6 0 2.415796 0.000000 -0.026631 6 6 0 1.214845 0.000000 -0.709769 7 1 0 0.288127 0.000000 4.080065 8 1 0 -0.948553 0.000000 -0.548263 9 1 0 -0.962080 0.000000 1.914642 10 6 0 1.225148 0.000000 3.530131 11 6 0 3.658257 0.000000 2.125375 12 1 0 3.352817 0.000000 -0.576565 13 1 0 1.213115 0.000000 -1.796303 14 6 0 3.649396 0.000000 3.506998 15 6 0 2.426099 0.000000 4.213269 16 1 0 4.603024 0.000000 1.588858 17 1 0 4.589497 0.000000 4.051763 18 1 0 2.427829 0.000000 5.299803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381652 0.000000 3 C 2.434573 1.420383 0.000000 4 C 2.819779 2.458290 1.432882 0.000000 5 C 2.424359 2.809513 2.458290 1.420383 0.000000 6 C 1.412542 2.424359 2.819779 2.434573 1.381652 7 H 4.094319 2.719149 2.170901 3.442677 4.625141 8 H 1.086535 2.139668 3.417975 3.906295 3.404548 9 H 2.142118 1.086478 2.170901 3.442677 3.895971 10 C 3.742767 2.484922 1.420383 2.458290 3.750760 11 C 4.239913 3.750760 2.458290 1.420383 2.484922 12 H 3.409771 3.895971 3.442677 2.170901 1.086478 13 H 2.169418 3.404548 3.906295 3.417975 2.139668 14 C 5.069857 4.239913 2.819779 2.434573 3.742767 15 C 4.869104 3.742767 2.434573 2.819779 4.239913 16 H 4.878659 4.625141 3.442677 2.170901 2.719149 17 H 6.130765 5.326447 3.906295 3.417975 4.621501 18 H 5.836135 4.621501 3.417975 3.906295 5.326447 6 7 8 9 10 6 C 0.000000 7 H 4.878659 0.000000 8 H 2.169418 4.790699 0.000000 9 H 3.409771 2.500415 2.462942 0.000000 10 C 4.239913 1.086478 4.621501 2.719149 0.000000 11 C 3.742767 3.895971 5.326447 4.625141 2.809513 12 H 2.142118 5.574632 4.301463 4.982414 4.625141 13 H 1.086535 5.948723 2.496080 4.301463 5.326447 14 C 4.869104 3.409771 6.130765 4.878659 2.424359 15 C 5.069857 2.142118 5.836135 4.094319 1.381652 16 H 4.094319 4.982414 5.948723 5.574632 3.895971 17 H 5.836135 4.301463 7.199322 5.948723 3.404548 18 H 6.130765 2.462942 6.752764 4.790699 2.139668 11 12 13 14 15 11 C 0.000000 12 H 2.719149 0.000000 13 H 4.621501 2.462942 0.000000 14 C 1.381652 4.094319 5.836135 0.000000 15 C 2.424359 4.878659 6.130765 1.412542 0.000000 16 H 1.086478 2.500415 4.790699 2.142118 3.409771 17 H 2.139668 4.790699 6.752764 1.086535 2.169418 18 H 3.404548 5.948723 7.199322 2.169418 1.086535 16 17 18 16 H 0.000000 17 H 2.462942 0.000000 18 H 4.301463 2.496080 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.434552 0.706271 2 6 0 0.000000 1.242461 1.404756 3 6 0 0.000000 0.000000 0.716441 4 6 0 0.000000 0.000000 -0.716441 5 6 0 0.000000 1.242461 -1.404756 6 6 0 0.000000 2.434552 -0.706271 7 1 0 0.000000 -1.250207 2.491207 8 1 0 0.000000 3.376382 1.248040 9 1 0 0.000000 1.250207 2.491207 10 6 0 0.000000 -1.242461 1.404756 11 6 0 0.000000 -1.242461 -1.404756 12 1 0 0.000000 1.250207 -2.491207 13 1 0 0.000000 3.376382 -1.248040 14 6 0 0.000000 -2.434552 -0.706271 15 6 0 0.000000 -2.434552 0.706271 16 1 0 0.000000 -1.250207 -2.491207 17 1 0 0.000000 -3.376382 -1.248040 18 1 0 0.000000 -3.376382 1.248040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1142326 1.2300703 0.8817813 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 29 symmetry adapted basis functions of B3G symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U 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 457.0692532859 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 34 9 11 29 9 34 29 11 NBsUse= 166 1.00D-06 NBFU= 34 9 11 29 9 34 29 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (AG) (B3G) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B3U) (B2U) (B1U) (B1G) (AG) (B2G) (B3G) (B2U) (B2U) (B3U) (AG) (B1U) (B3G) (AG) (AU) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B2G) (B3U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (B3G) (AG) (B1G) (B2G) (AU) (B1U) (B2G) (B3U) (B3G) (B1G) (AU) (B2U) (B2U) (AG) (AU) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) 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 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) = -385.892561018 A.U. after 14 cycles Convg = 0.9281D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002427029 0.000000000 0.005291937 2 6 0.001012447 0.000000000 -0.006245665 3 6 -0.002911631 0.000000000 0.001681031 4 6 0.002911631 0.000000000 -0.001681031 5 6 -0.005915127 0.000000000 -0.002246028 6 6 0.005796466 0.000000000 0.000544100 7 1 -0.001078404 0.000000000 -0.000639819 8 1 0.000096177 0.000000000 -0.000507548 9 1 0.000014898 0.000000000 0.001253834 10 6 0.005915127 0.000000000 0.002246028 11 6 -0.001012447 0.000000000 0.006245665 12 1 0.001078404 0.000000000 0.000639819 13 1 -0.000487638 0.000000000 -0.000170482 14 6 0.002427029 0.000000000 -0.005291937 15 6 -0.005796466 0.000000000 -0.000544100 16 1 -0.000014898 0.000000000 -0.001253834 17 1 -0.000096177 0.000000000 0.000507548 18 1 0.000487638 0.000000000 0.000170482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245665 RMS 0.002455822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003623457 RMS 0.000961564 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= 1.05D+00 RLast= 1.67D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.15788 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.22000 0.22000 Eigenvalues --- 0.22335 0.22392 0.24272 0.24709 0.37036 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37554 0.38512 0.41041 0.41695 Eigenvalues --- 0.42937 0.43116 0.45389 0.45389 0.45389 Eigenvalues --- 0.45389 0.45389 0.468451000.000001000.00000 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=-1.97688553D-04. Quartic linear search produced a step of 0.10192. Iteration 1 RMS(Cart)= 0.00264947 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00362 -0.00380 -0.00572 -0.00953 2.60141 R2 2.66932 0.00233 0.00215 0.00371 0.00585 2.67517 R3 2.05325 0.00017 0.00318 -0.00212 0.00106 2.05431 R4 2.68413 0.00010 0.00366 -0.00271 0.00095 2.68509 R5 2.05315 0.00061 0.00317 -0.00083 0.00235 2.05549 R6 2.70776 0.00076 0.00606 -0.00286 0.00323 2.71098 R7 2.68413 0.00010 0.00366 -0.00271 0.00095 2.68509 R8 2.68413 0.00010 0.00366 -0.00271 0.00095 2.68509 R9 2.68413 0.00010 0.00366 -0.00271 0.00095 2.68509 R10 2.61094 -0.00362 -0.00380 -0.00572 -0.00953 2.60141 R11 2.05315 0.00061 0.00317 -0.00083 0.00235 2.05549 R12 2.05325 0.00017 0.00318 -0.00212 0.00106 2.05431 R13 2.05315 0.00061 0.00317 -0.00083 0.00235 2.05549 R14 2.61094 -0.00362 -0.00380 -0.00572 -0.00953 2.60141 R15 2.61094 -0.00362 -0.00380 -0.00572 -0.00953 2.60141 R16 2.05315 0.00061 0.00317 -0.00083 0.00235 2.05549 R17 2.66932 0.00233 0.00215 0.00371 0.00585 2.67517 R18 2.05325 0.00017 0.00318 -0.00212 0.00106 2.05431 R19 2.05325 0.00017 0.00318 -0.00212 0.00106 2.05431 A1 2.10081 -0.00016 0.00065 -0.00184 -0.00120 2.09961 A2 2.08957 0.00058 -0.00049 0.00450 0.00401 2.09359 A3 2.09280 -0.00042 -0.00016 -0.00266 -0.00281 2.08999 A4 2.10568 0.00077 0.00115 0.00288 0.00404 2.10971 A5 2.09368 0.00074 -0.00007 0.00590 0.00582 2.09950 A6 2.08383 -0.00151 -0.00108 -0.00878 -0.00986 2.07397 A7 2.07670 -0.00062 -0.00180 -0.00104 -0.00284 2.07386 A8 2.12978 0.00123 0.00361 0.00208 0.00567 2.13546 A9 2.07670 -0.00062 -0.00180 -0.00104 -0.00284 2.07386 A10 2.07670 -0.00062 -0.00180 -0.00104 -0.00284 2.07386 A11 2.07670 -0.00062 -0.00180 -0.00104 -0.00284 2.07386 A12 2.12978 0.00123 0.00361 0.00208 0.00567 2.13546 A13 2.10568 0.00077 0.00115 0.00288 0.00404 2.10971 A14 2.08383 -0.00151 -0.00108 -0.00878 -0.00986 2.07397 A15 2.09368 0.00074 -0.00007 0.00590 0.00582 2.09950 A16 2.10081 -0.00016 0.00065 -0.00184 -0.00120 2.09961 A17 2.09280 -0.00042 -0.00016 -0.00266 -0.00281 2.08999 A18 2.08957 0.00058 -0.00049 0.00450 0.00401 2.09359 A19 2.08383 -0.00151 -0.00108 -0.00878 -0.00986 2.07397 A20 2.10568 0.00077 0.00115 0.00288 0.00404 2.10971 A21 2.09368 0.00074 -0.00007 0.00590 0.00582 2.09950 A22 2.10568 0.00077 0.00115 0.00288 0.00404 2.10971 A23 2.08383 -0.00151 -0.00108 -0.00878 -0.00986 2.07397 A24 2.09368 0.00074 -0.00007 0.00590 0.00582 2.09950 A25 2.10081 -0.00016 0.00065 -0.00184 -0.00120 2.09961 A26 2.08957 0.00058 -0.00049 0.00450 0.00401 2.09359 A27 2.09280 -0.00042 -0.00016 -0.00266 -0.00281 2.08999 A28 2.10081 -0.00016 0.00065 -0.00184 -0.00120 2.09961 A29 2.08957 0.00058 -0.00049 0.00450 0.00401 2.09359 A30 2.09280 -0.00042 -0.00016 -0.00266 -0.00281 2.08999 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003623 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.009675 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-1.477101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009229 0.000000 -0.001747 2 6 0 -0.016404 0.000000 1.374842 3 6 0 1.199277 0.000000 2.110397 4 6 0 2.441667 0.000000 1.393103 5 6 0 2.412498 0.000000 -0.027486 6 6 0 1.216749 0.000000 -0.709566 7 1 0 0.286511 0.000000 4.074945 8 1 0 -0.948279 0.000000 -0.549435 9 1 0 -0.958454 0.000000 1.918601 10 6 0 1.228446 0.000000 3.530986 11 6 0 3.657348 0.000000 2.128658 12 1 0 3.354433 0.000000 -0.571445 13 1 0 1.211962 0.000000 -1.796651 14 6 0 3.650173 0.000000 3.505247 15 6 0 2.424195 0.000000 4.213066 16 1 0 4.599398 0.000000 1.584899 17 1 0 4.589223 0.000000 4.052935 18 1 0 2.428982 0.000000 5.300151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376608 0.000000 3 C 2.433442 1.420888 0.000000 4 C 2.820018 2.458139 1.434589 0.000000 5 C 2.421863 2.804654 2.458139 1.420888 0.000000 6 C 1.415637 2.421863 2.820018 2.433442 1.376608 7 H 4.087406 2.717042 2.166238 3.440491 4.620580 8 H 1.087096 2.138044 3.418582 3.907069 3.401066 9 H 2.142141 1.087719 2.166238 3.440491 3.892374 10 C 3.743266 2.489701 1.420888 2.458139 3.750293 11 C 4.240568 3.750293 2.458139 1.420888 2.489701 12 H 3.411565 3.892374 3.440491 2.166238 1.087719 13 H 2.170942 3.401066 3.907069 3.418582 2.138044 14 C 5.068553 4.240568 2.820018 2.433442 3.743266 15 C 4.866847 3.743266 2.433442 2.820018 4.240568 16 H 4.874104 4.620580 3.440491 2.166238 2.717042 17 H 6.130759 5.327662 3.907069 3.418582 4.624713 18 H 5.835666 4.624713 3.418582 3.907069 5.327662 6 7 8 9 10 6 C 0.000000 7 H 4.874104 0.000000 8 H 2.170942 4.786398 0.000000 9 H 3.411565 2.489932 2.468058 0.000000 10 C 4.240568 1.087719 4.624713 2.717042 0.000000 11 C 3.743266 3.892374 5.327662 4.620580 2.804654 12 H 2.142141 5.567862 4.302768 4.980093 4.620580 13 H 1.087096 5.944082 2.494432 4.302768 5.327662 14 C 4.866847 3.411565 6.130759 4.874104 2.421863 15 C 5.068553 2.142141 5.835666 4.087406 1.376608 16 H 4.087406 4.980093 5.944082 5.567862 3.892374 17 H 5.835666 4.302768 7.200399 5.944082 3.401066 18 H 6.130759 2.468058 6.754521 4.786398 2.138044 11 12 13 14 15 11 C 0.000000 12 H 2.717042 0.000000 13 H 4.624713 2.468058 0.000000 14 C 1.376608 4.087406 5.835666 0.000000 15 C 2.421863 4.874104 6.130759 1.415637 0.000000 16 H 1.087719 2.489932 4.786398 2.142141 3.411565 17 H 2.138044 4.786398 6.754521 1.087096 2.170942 18 H 3.401066 5.944082 7.200399 2.170942 1.087096 16 17 18 16 H 0.000000 17 H 2.468058 0.000000 18 H 4.302768 2.494432 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.433424 0.707819 2 6 0 0.000000 1.244850 1.402327 3 6 0 0.000000 0.000000 0.717295 4 6 0 0.000000 0.000000 -0.717295 5 6 0 0.000000 1.244850 -1.402327 6 6 0 0.000000 2.433424 -0.707819 7 1 0 0.000000 -1.244966 2.490046 8 1 0 0.000000 3.377260 1.247216 9 1 0 0.000000 1.244966 2.490046 10 6 0 0.000000 -1.244850 1.402327 11 6 0 0.000000 -1.244850 -1.402327 12 1 0 0.000000 1.244966 -2.490046 13 1 0 0.000000 3.377260 -1.247216 14 6 0 0.000000 -2.433424 -0.707819 15 6 0 0.000000 -2.433424 0.707819 16 1 0 0.000000 -1.244966 -2.490046 17 1 0 0.000000 -3.377260 -1.247216 18 1 0 0.000000 -3.377260 1.247216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1185464 1.2300918 0.8821379 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 29 symmetry adapted basis functions of B3G symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U 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 457.2317208964 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 34 9 11 29 9 34 29 11 NBsUse= 166 1.00D-06 NBFU= 34 9 11 29 9 34 29 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B3G) (B2U) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B3G) (B2G) (B3U) (AU) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (B1G) (AU) (B2G) (B1U) (B2G) (B3G) (B3U) (B1G) (AU) (B2U) (B2U) (AG) (AU) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) 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) = -385.892722108 A.U. after 9 cycles Convg = 0.2095D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057614 0.000000000 0.000272312 2 6 -0.000123420 0.000000000 -0.000060242 3 6 0.000281912 0.000000000 -0.000162762 4 6 -0.000281912 0.000000000 0.000162762 5 6 0.000009539 0.000000000 -0.000137006 6 6 0.000764636 0.000000000 -0.000779764 7 1 -0.000101888 0.000000000 -0.000244458 8 1 0.000326221 0.000000000 -0.000090341 9 1 0.000160763 0.000000000 0.000210467 10 6 -0.000009539 0.000000000 0.000137006 11 6 0.000123420 0.000000000 0.000060242 12 1 0.000101888 0.000000000 0.000244458 13 1 -0.000241348 0.000000000 0.000237345 14 6 0.001057614 0.000000000 -0.000272312 15 6 -0.000764636 0.000000000 0.000779764 16 1 -0.000160763 0.000000000 -0.000210467 17 1 -0.000326221 0.000000000 0.000090341 18 1 0.000241348 0.000000000 -0.000237345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057614 RMS 0.000327648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000737579 RMS 0.000176032 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= 1.09D+00 RLast= 3.55D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13526 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.22000 0.22000 Eigenvalues --- 0.22334 0.22585 0.24270 0.24708 0.36905 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37745 0.40876 0.41028 0.41686 Eigenvalues --- 0.42196 0.43122 0.45389 0.45389 0.45389 Eigenvalues --- 0.45389 0.45526 0.479961000.000001000.00000 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=-1.05577432D-05. Quartic linear search produced a step of 0.07700. Iteration 1 RMS(Cart)= 0.00114319 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 0.00019 -0.00073 0.00083 0.00010 2.60151 R2 2.67517 0.00074 0.00045 0.00162 0.00207 2.67724 R3 2.05431 -0.00024 0.00008 -0.00061 -0.00053 2.05378 R4 2.68509 0.00007 0.00007 0.00019 0.00026 2.68535 R5 2.05549 -0.00003 0.00018 -0.00010 0.00008 2.05557 R6 2.71098 -0.00027 0.00025 -0.00078 -0.00053 2.71045 R7 2.68509 0.00007 0.00007 0.00019 0.00026 2.68535 R8 2.68509 0.00007 0.00007 0.00019 0.00026 2.68535 R9 2.68509 0.00007 0.00007 0.00019 0.00026 2.68535 R10 2.60141 0.00019 -0.00073 0.00083 0.00010 2.60151 R11 2.05549 -0.00003 0.00018 -0.00010 0.00008 2.05557 R12 2.05431 -0.00024 0.00008 -0.00061 -0.00053 2.05378 R13 2.05549 -0.00003 0.00018 -0.00010 0.00008 2.05557 R14 2.60141 0.00019 -0.00073 0.00083 0.00010 2.60151 R15 2.60141 0.00019 -0.00073 0.00083 0.00010 2.60151 R16 2.05549 -0.00003 0.00018 -0.00010 0.00008 2.05557 R17 2.67517 0.00074 0.00045 0.00162 0.00207 2.67724 R18 2.05431 -0.00024 0.00008 -0.00061 -0.00053 2.05378 R19 2.05431 -0.00024 0.00008 -0.00061 -0.00053 2.05378 A1 2.09961 -0.00014 -0.00009 -0.00031 -0.00041 2.09920 A2 2.09359 0.00032 0.00031 0.00164 0.00194 2.09553 A3 2.08999 -0.00018 -0.00022 -0.00132 -0.00154 2.08845 A4 2.10971 0.00004 0.00031 -0.00004 0.00028 2.10999 A5 2.09950 0.00025 0.00045 0.00144 0.00189 2.10139 A6 2.07397 -0.00029 -0.00076 -0.00140 -0.00216 2.07181 A7 2.07386 0.00011 -0.00022 0.00035 0.00013 2.07400 A8 2.13546 -0.00021 0.00044 -0.00070 -0.00026 2.13519 A9 2.07386 0.00011 -0.00022 0.00035 0.00013 2.07400 A10 2.07386 0.00011 -0.00022 0.00035 0.00013 2.07400 A11 2.07386 0.00011 -0.00022 0.00035 0.00013 2.07400 A12 2.13546 -0.00021 0.00044 -0.00070 -0.00026 2.13519 A13 2.10971 0.00004 0.00031 -0.00004 0.00028 2.10999 A14 2.07397 -0.00029 -0.00076 -0.00140 -0.00216 2.07181 A15 2.09950 0.00025 0.00045 0.00144 0.00189 2.10139 A16 2.09961 -0.00014 -0.00009 -0.00031 -0.00041 2.09920 A17 2.08999 -0.00018 -0.00022 -0.00132 -0.00154 2.08845 A18 2.09359 0.00032 0.00031 0.00164 0.00194 2.09553 A19 2.07397 -0.00029 -0.00076 -0.00140 -0.00216 2.07181 A20 2.10971 0.00004 0.00031 -0.00004 0.00028 2.10999 A21 2.09950 0.00025 0.00045 0.00144 0.00189 2.10139 A22 2.10971 0.00004 0.00031 -0.00004 0.00028 2.10999 A23 2.07397 -0.00029 -0.00076 -0.00140 -0.00216 2.07181 A24 2.09950 0.00025 0.00045 0.00144 0.00189 2.10139 A25 2.09961 -0.00014 -0.00009 -0.00031 -0.00041 2.09920 A26 2.09359 0.00032 0.00031 0.00164 0.00194 2.09553 A27 2.08999 -0.00018 -0.00022 -0.00132 -0.00154 2.08845 A28 2.09961 -0.00014 -0.00009 -0.00031 -0.00041 2.09920 A29 2.09359 0.00032 0.00031 0.00164 0.00194 2.09553 A30 2.08999 -0.00018 -0.00022 -0.00132 -0.00154 2.08845 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.004155 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-6.134780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009883 0.000000 -0.001784 2 6 0 -0.016499 0.000000 1.374860 3 6 0 1.199398 0.000000 2.110327 4 6 0 2.441546 0.000000 1.393173 5 6 0 2.412561 0.000000 -0.027558 6 6 0 1.217045 0.000000 -0.710151 7 1 0 0.285166 0.000000 4.072879 8 1 0 -0.947848 0.000000 -0.550773 9 1 0 -0.957337 0.000000 1.920800 10 6 0 1.228383 0.000000 3.531058 11 6 0 3.657443 0.000000 2.128640 12 1 0 3.355778 0.000000 -0.569379 13 1 0 1.210589 0.000000 -1.796947 14 6 0 3.650827 0.000000 3.505284 15 6 0 2.423899 0.000000 4.213651 16 1 0 4.598281 0.000000 1.582700 17 1 0 4.588792 0.000000 4.054273 18 1 0 2.430355 0.000000 5.300447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376659 0.000000 3 C 2.433798 1.421027 0.000000 4 C 2.820534 2.458113 1.434309 0.000000 5 C 2.422581 2.804836 2.458113 1.421027 0.000000 6 C 1.416734 2.422581 2.820534 2.433798 1.376659 7 H 4.085331 2.714831 2.165047 3.439593 4.619458 8 H 1.086815 2.139036 3.419375 3.907291 3.400897 9 H 2.143361 1.087763 2.165047 3.439593 3.892597 10 C 3.743565 2.489764 1.421027 2.458113 3.750471 11 C 4.241225 3.750471 2.458113 1.421027 2.489764 12 H 3.413186 3.892597 3.439593 2.165047 1.087763 13 H 2.170752 3.400897 3.907291 3.419375 2.139036 14 C 5.069549 4.241225 2.820534 2.433798 3.743565 15 C 4.867565 3.743565 2.433798 2.820534 4.241225 16 H 4.872963 4.619458 3.439593 2.165047 2.714831 17 H 6.131836 5.328036 3.907291 3.419375 4.625725 18 H 5.836816 4.625725 3.419375 3.907291 5.328036 6 7 8 9 10 6 C 0.000000 7 H 4.872963 0.000000 8 H 2.170752 4.785236 0.000000 9 H 3.413186 2.485006 2.471591 0.000000 10 C 4.241225 1.087763 4.625725 2.714831 0.000000 11 C 3.743565 3.892597 5.328036 4.619458 2.804836 12 H 2.143361 5.565897 4.303667 4.980357 4.619458 13 H 1.086815 5.942328 2.492348 4.303667 5.328036 14 C 4.867565 3.413186 6.131836 4.872963 2.422581 15 C 5.069549 2.143361 5.836816 4.085331 1.376659 16 H 4.085331 4.980357 5.942328 5.565897 3.892597 17 H 5.836816 4.303667 7.201447 5.942328 3.400897 18 H 6.131836 2.471591 6.756408 4.785236 2.139036 11 12 13 14 15 11 C 0.000000 12 H 2.714831 0.000000 13 H 4.625725 2.471591 0.000000 14 C 1.376659 4.085331 5.836816 0.000000 15 C 2.422581 4.872963 6.131836 1.416734 0.000000 16 H 1.087763 2.485006 4.785236 2.143361 3.413186 17 H 2.139036 4.785236 6.756408 1.086815 2.170752 18 H 3.400897 5.942328 7.201447 2.170752 1.086815 16 17 18 16 H 0.000000 17 H 2.471591 0.000000 18 H 4.303667 2.492348 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.433783 0.708367 2 6 0 0.000000 1.244882 1.402418 3 6 0 0.000000 0.000000 0.717154 4 6 0 0.000000 0.000000 -0.717154 5 6 0 0.000000 1.244882 -1.402418 6 6 0 0.000000 2.433783 -0.708367 7 1 0 0.000000 -1.242503 2.490179 8 1 0 0.000000 3.378204 1.246174 9 1 0 0.000000 1.242503 2.490179 10 6 0 0.000000 -1.244882 1.402418 11 6 0 0.000000 -1.244882 -1.402418 12 1 0 0.000000 1.242503 -2.490179 13 1 0 0.000000 3.378204 -1.246174 14 6 0 0.000000 -2.433783 -0.708367 15 6 0 0.000000 -2.433783 0.708367 16 1 0 0.000000 -1.242503 -2.490179 17 1 0 0.000000 -3.378204 -1.246174 18 1 0 0.000000 -3.378204 1.246174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1178373 1.2298265 0.8819447 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 29 symmetry adapted basis functions of B3G symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U 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 457.1823138575 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 34 9 11 29 9 34 29 11 NBsUse= 166 1.00D-06 NBFU= 34 9 11 29 9 34 29 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B3G) (B2U) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B3G) (B2G) (B3U) (AU) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (AU) (B1G) (B2G) (B1U) (B2G) (B3G) (B3U) (B1G) (AU) (B2U) (B2U) (B1U) (AG) (AU) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) 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) = -385.892729131 A.U. after 7 cycles Convg = 0.9223D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141459 0.000000000 0.000088170 2 6 -0.000101706 0.000000000 0.000053225 3 6 0.000353154 0.000000000 -0.000203893 4 6 -0.000353154 0.000000000 0.000203893 5 6 0.000096947 0.000000000 -0.000061468 6 6 0.000147087 0.000000000 -0.000078422 7 1 0.000032129 0.000000000 -0.000041286 8 1 0.000088710 0.000000000 -0.000023028 9 1 0.000051819 0.000000000 -0.000007182 10 6 -0.000096947 0.000000000 0.000061468 11 6 0.000101706 0.000000000 -0.000053225 12 1 -0.000032129 0.000000000 0.000041286 13 1 -0.000064298 0.000000000 0.000065311 14 6 0.000141459 0.000000000 -0.000088170 15 6 -0.000147087 0.000000000 0.000078422 16 1 -0.000051819 0.000000000 0.000007182 17 1 -0.000088710 0.000000000 0.000023028 18 1 0.000064298 0.000000000 -0.000065311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353154 RMS 0.000100090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259751 RMS 0.000046728 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.14D+00 RLast= 8.31D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.11927 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.22000 0.22000 Eigenvalues --- 0.22334 0.23255 0.24270 0.24708 0.36729 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37470 0.38097 0.40759 0.41029 Eigenvalues --- 0.41686 0.43123 0.45389 0.45389 0.45389 Eigenvalues --- 0.45389 0.46128 0.504421000.000001000.00000 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=-5.67255051D-07. Quartic linear search produced a step of 0.17415. Iteration 1 RMS(Cart)= 0.00031358 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60151 -0.00003 0.00002 -0.00013 -0.00011 2.60139 R2 2.67724 0.00007 0.00036 -0.00003 0.00033 2.67757 R3 2.05378 -0.00006 -0.00009 -0.00011 -0.00020 2.05359 R4 2.68535 0.00000 0.00005 -0.00003 0.00002 2.68537 R5 2.05557 -0.00005 0.00001 -0.00013 -0.00012 2.05546 R6 2.71045 -0.00026 -0.00009 -0.00059 -0.00069 2.70976 R7 2.68535 0.00000 0.00005 -0.00003 0.00002 2.68537 R8 2.68535 0.00000 0.00005 -0.00003 0.00002 2.68537 R9 2.68535 0.00000 0.00005 -0.00003 0.00002 2.68537 R10 2.60151 -0.00003 0.00002 -0.00013 -0.00011 2.60139 R11 2.05557 -0.00005 0.00001 -0.00013 -0.00012 2.05546 R12 2.05378 -0.00006 -0.00009 -0.00011 -0.00020 2.05359 R13 2.05557 -0.00005 0.00001 -0.00013 -0.00012 2.05546 R14 2.60151 -0.00003 0.00002 -0.00013 -0.00011 2.60139 R15 2.60151 -0.00003 0.00002 -0.00013 -0.00011 2.60139 R16 2.05557 -0.00005 0.00001 -0.00013 -0.00012 2.05546 R17 2.67724 0.00007 0.00036 -0.00003 0.00033 2.67757 R18 2.05378 -0.00006 -0.00009 -0.00011 -0.00020 2.05359 R19 2.05378 -0.00006 -0.00009 -0.00011 -0.00020 2.05359 A1 2.09920 -0.00001 -0.00007 0.00010 0.00003 2.09923 A2 2.09553 0.00007 0.00034 0.00022 0.00055 2.09608 A3 2.08845 -0.00006 -0.00027 -0.00032 -0.00058 2.08787 A4 2.10999 -0.00005 0.00005 -0.00029 -0.00024 2.10975 A5 2.10139 0.00005 0.00033 0.00006 0.00039 2.10177 A6 2.07181 0.00001 -0.00038 0.00023 -0.00014 2.07167 A7 2.07400 0.00006 0.00002 0.00019 0.00021 2.07421 A8 2.13519 -0.00012 -0.00005 -0.00038 -0.00043 2.13476 A9 2.07400 0.00006 0.00002 0.00019 0.00021 2.07421 A10 2.07400 0.00006 0.00002 0.00019 0.00021 2.07421 A11 2.07400 0.00006 0.00002 0.00019 0.00021 2.07421 A12 2.13519 -0.00012 -0.00005 -0.00038 -0.00043 2.13476 A13 2.10999 -0.00005 0.00005 -0.00029 -0.00024 2.10975 A14 2.07181 0.00001 -0.00038 0.00023 -0.00014 2.07167 A15 2.10139 0.00005 0.00033 0.00006 0.00039 2.10177 A16 2.09920 -0.00001 -0.00007 0.00010 0.00003 2.09923 A17 2.08845 -0.00006 -0.00027 -0.00032 -0.00058 2.08787 A18 2.09553 0.00007 0.00034 0.00022 0.00055 2.09608 A19 2.07181 0.00001 -0.00038 0.00023 -0.00014 2.07167 A20 2.10999 -0.00005 0.00005 -0.00029 -0.00024 2.10975 A21 2.10139 0.00005 0.00033 0.00006 0.00039 2.10177 A22 2.10999 -0.00005 0.00005 -0.00029 -0.00024 2.10975 A23 2.07181 0.00001 -0.00038 0.00023 -0.00014 2.07167 A24 2.10139 0.00005 0.00033 0.00006 0.00039 2.10177 A25 2.09920 -0.00001 -0.00007 0.00010 0.00003 2.09923 A26 2.09553 0.00007 0.00034 0.00022 0.00055 2.09608 A27 2.08845 -0.00006 -0.00027 -0.00032 -0.00058 2.08787 A28 2.09920 -0.00001 -0.00007 0.00010 0.00003 2.09923 A29 2.09553 0.00007 0.00034 0.00022 0.00055 2.09608 A30 2.08845 -0.00006 -0.00027 -0.00032 -0.00058 2.08787 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-4.411305D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3767 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4167 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0868 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.421 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4343 -DE/DX = -0.0003 ! ! R7 R(3,10) 1.421 -DE/DX = 0.0 ! ! R8 R(4,5) 1.421 -DE/DX = 0.0 ! ! R9 R(4,11) 1.421 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3767 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0868 -DE/DX = -0.0001 ! ! R13 R(7,10) 1.0878 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3767 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3767 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0878 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4167 -DE/DX = 0.0001 ! ! R18 R(14,17) 1.0868 -DE/DX = -0.0001 ! ! R19 R(15,18) 1.0868 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2753 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.065 -DE/DX = 0.0001 ! ! A3 A(6,1,8) 119.6596 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.8934 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 120.4006 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.7059 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8312 -DE/DX = 0.0001 ! ! A8 A(2,3,10) 122.3375 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 118.8312 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 118.8312 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 118.8312 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 122.3375 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.8934 -DE/DX = -0.0001 ! ! A14 A(4,5,12) 118.7059 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.4006 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2753 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.6596 -DE/DX = -0.0001 ! ! A18 A(5,6,13) 120.065 -DE/DX = 0.0001 ! ! A19 A(3,10,7) 118.7059 -DE/DX = 0.0 ! ! A20 A(3,10,15) 120.8934 -DE/DX = -0.0001 ! ! A21 A(7,10,15) 120.4006 -DE/DX = 0.0 ! ! A22 A(4,11,14) 120.8934 -DE/DX = -0.0001 ! ! A23 A(4,11,16) 118.7059 -DE/DX = 0.0 ! ! A24 A(14,11,16) 120.4006 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.2753 -DE/DX = 0.0 ! ! A26 A(11,14,17) 120.065 -DE/DX = 0.0001 ! ! A27 A(15,14,17) 119.6596 -DE/DX = -0.0001 ! ! A28 A(10,15,14) 120.2753 -DE/DX = 0.0 ! ! A29 A(10,15,18) 120.065 -DE/DX = 0.0001 ! ! A30 A(14,15,18) 119.6596 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 180.0 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 180.0 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D33 D(3,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(3,10,15,18) 180.0 -DE/DX = 0.0 ! ! D35 D(7,10,15,14) 180.0 -DE/DX = 0.0 ! ! D36 D(7,10,15,18) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) 0.0 -DE/DX = 0.0 ! ! D38 D(4,11,14,17) 180.0 -DE/DX = 0.0 ! ! D39 D(16,11,14,15) 180.0 -DE/DX = 0.0 ! ! D40 D(16,11,14,17) 0.0 -DE/DX = 0.0 ! ! D41 D(11,14,15,10) 0.0 -DE/DX = 0.0 ! ! D42 D(11,14,15,18) 180.0 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D44 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009883 0.000000 -0.001784 2 6 0 -0.016499 0.000000 1.374860 3 6 0 1.199398 0.000000 2.110327 4 6 0 2.441546 0.000000 1.393173 5 6 0 2.412561 0.000000 -0.027558 6 6 0 1.217045 0.000000 -0.710151 7 1 0 0.285166 0.000000 4.072879 8 1 0 -0.947848 0.000000 -0.550773 9 1 0 -0.957337 0.000000 1.920800 10 6 0 1.228383 0.000000 3.531058 11 6 0 3.657443 0.000000 2.128640 12 1 0 3.355778 0.000000 -0.569379 13 1 0 1.210589 0.000000 -1.796947 14 6 0 3.650827 0.000000 3.505284 15 6 0 2.423899 0.000000 4.213651 16 1 0 4.598281 0.000000 1.582700 17 1 0 4.588792 0.000000 4.054273 18 1 0 2.430355 0.000000 5.300447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376659 0.000000 3 C 2.433798 1.421027 0.000000 4 C 2.820534 2.458113 1.434309 0.000000 5 C 2.422581 2.804836 2.458113 1.421027 0.000000 6 C 1.416734 2.422581 2.820534 2.433798 1.376659 7 H 4.085331 2.714831 2.165047 3.439593 4.619458 8 H 1.086815 2.139036 3.419375 3.907291 3.400897 9 H 2.143361 1.087763 2.165047 3.439593 3.892597 10 C 3.743565 2.489764 1.421027 2.458113 3.750471 11 C 4.241225 3.750471 2.458113 1.421027 2.489764 12 H 3.413186 3.892597 3.439593 2.165047 1.087763 13 H 2.170752 3.400897 3.907291 3.419375 2.139036 14 C 5.069549 4.241225 2.820534 2.433798 3.743565 15 C 4.867565 3.743565 2.433798 2.820534 4.241225 16 H 4.872963 4.619458 3.439593 2.165047 2.714831 17 H 6.131836 5.328036 3.907291 3.419375 4.625725 18 H 5.836816 4.625725 3.419375 3.907291 5.328036 6 7 8 9 10 6 C 0.000000 7 H 4.872963 0.000000 8 H 2.170752 4.785236 0.000000 9 H 3.413186 2.485006 2.471591 0.000000 10 C 4.241225 1.087763 4.625725 2.714831 0.000000 11 C 3.743565 3.892597 5.328036 4.619458 2.804836 12 H 2.143361 5.565897 4.303667 4.980357 4.619458 13 H 1.086815 5.942328 2.492348 4.303667 5.328036 14 C 4.867565 3.413186 6.131836 4.872963 2.422581 15 C 5.069549 2.143361 5.836816 4.085331 1.376659 16 H 4.085331 4.980357 5.942328 5.565897 3.892597 17 H 5.836816 4.303667 7.201447 5.942328 3.400897 18 H 6.131836 2.471591 6.756408 4.785236 2.139036 11 12 13 14 15 11 C 0.000000 12 H 2.714831 0.000000 13 H 4.625725 2.471591 0.000000 14 C 1.376659 4.085331 5.836816 0.000000 15 C 2.422581 4.872963 6.131836 1.416734 0.000000 16 H 1.087763 2.485006 4.785236 2.143361 3.413186 17 H 2.139036 4.785236 6.756408 1.086815 2.170752 18 H 3.400897 5.942328 7.201447 2.170752 1.086815 16 17 18 16 H 0.000000 17 H 2.471591 0.000000 18 H 4.303667 2.492348 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.433783 0.708367 2 6 0 0.000000 1.244882 1.402418 3 6 0 0.000000 0.000000 0.717154 4 6 0 0.000000 0.000000 -0.717154 5 6 0 0.000000 1.244882 -1.402418 6 6 0 0.000000 2.433783 -0.708367 7 1 0 0.000000 -1.242503 2.490179 8 1 0 0.000000 3.378204 1.246174 9 1 0 0.000000 1.242503 2.490179 10 6 0 0.000000 -1.244882 1.402418 11 6 0 0.000000 -1.244882 -1.402418 12 1 0 0.000000 1.242503 -2.490179 13 1 0 0.000000 3.378204 -1.246174 14 6 0 0.000000 -2.433783 -0.708367 15 6 0 0.000000 -2.433783 0.708367 16 1 0 0.000000 -1.242503 -2.490179 17 1 0 0.000000 -3.378204 -1.246174 18 1 0 0.000000 -3.378204 1.246174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1178373 1.2298265 0.8819447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B3G) (B2U) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B3G) (B2G) (B3U) (AU) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (AU) (B1G) (B2G) (B1U) (B2G) (B3G) (B3U) (B1G) (AU) (B2U) (B2U) (B1U) (AG) (AU) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19556 -10.19515 -10.18960 -10.18960 -10.18923 Alpha occ. eigenvalues -- -10.18922 -10.18863 -10.18862 -10.18855 -10.18853 Alpha occ. eigenvalues -- -0.86853 -0.81614 -0.76906 -0.73649 -0.71503 Alpha occ. eigenvalues -- -0.62192 -0.60735 -0.59219 -0.51089 -0.50816 Alpha occ. eigenvalues -- -0.48954 -0.44594 -0.43626 -0.41478 -0.41182 Alpha occ. eigenvalues -- -0.39815 -0.38541 -0.36668 -0.33561 -0.32790 Alpha occ. eigenvalues -- -0.32308 -0.28120 -0.24023 -0.21268 Alpha virt. eigenvalues -- -0.03527 -0.00542 0.03597 0.09505 0.10301 Alpha virt. eigenvalues -- 0.11292 0.12175 0.16613 0.16765 0.17449 Alpha virt. eigenvalues -- 0.18286 0.20399 0.20595 0.24697 0.28412 Alpha virt. eigenvalues -- 0.30807 0.31179 0.32591 0.32900 0.36154 Alpha virt. eigenvalues -- 0.47188 0.49439 0.51385 0.52181 0.52752 Alpha virt. eigenvalues -- 0.52794 0.54827 0.56308 0.57089 0.58422 Alpha virt. eigenvalues -- 0.59194 0.60922 0.61169 0.61356 0.61608 Alpha virt. eigenvalues -- 0.61806 0.62682 0.62908 0.63840 0.67392 Alpha virt. eigenvalues -- 0.69094 0.69300 0.75734 0.82631 0.82788 Alpha virt. eigenvalues -- 0.83556 0.83743 0.83778 0.85397 0.85664 Alpha virt. eigenvalues -- 0.89972 0.90129 0.92597 0.94394 0.94544 Alpha virt. eigenvalues -- 0.98622 1.00116 1.05249 1.05802 1.06895 Alpha virt. eigenvalues -- 1.08699 1.15298 1.19521 1.19820 1.24386 Alpha virt. eigenvalues -- 1.25677 1.27675 1.31510 1.39151 1.41403 Alpha virt. eigenvalues -- 1.44481 1.45739 1.45996 1.48979 1.49026 Alpha virt. eigenvalues -- 1.49489 1.50054 1.50985 1.53092 1.72495 Alpha virt. eigenvalues -- 1.77127 1.77742 1.85743 1.89412 1.89860 Alpha virt. eigenvalues -- 1.90991 1.93054 1.94762 1.94915 1.95356 Alpha virt. eigenvalues -- 1.99509 2.03107 2.04851 2.12435 2.14653 Alpha virt. eigenvalues -- 2.16086 2.19898 2.20256 2.20713 2.27999 Alpha virt. eigenvalues -- 2.28122 2.30188 2.32954 2.33760 2.37837 Alpha virt. eigenvalues -- 2.41897 2.60949 2.61471 2.61666 2.61887 Alpha virt. eigenvalues -- 2.64127 2.67311 2.72049 2.75201 2.78195 Alpha virt. eigenvalues -- 2.83306 2.85660 2.87685 2.94040 3.09771 Alpha virt. eigenvalues -- 3.35198 3.47439 4.08112 4.09384 4.11864 Alpha virt. eigenvalues -- 4.12129 4.15070 4.26186 4.34987 4.39996 Alpha virt. eigenvalues -- 4.51640 4.80037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899902 0.520406 -0.004359 -0.038483 -0.020770 0.496419 2 C 0.520406 5.100634 0.445930 -0.031433 -0.068739 -0.020770 3 C -0.004359 0.445930 4.696229 0.492046 -0.031433 -0.038483 4 C -0.038483 -0.031433 0.492046 4.696229 0.445930 -0.004359 5 C -0.020770 -0.068739 -0.031433 0.445930 5.100634 0.520406 6 C 0.496419 -0.020770 -0.038483 -0.004359 0.520406 4.899902 7 H 0.000186 -0.008506 -0.041507 0.004652 -0.000181 0.000012 8 H 0.356938 -0.037207 0.002845 0.000976 0.004284 -0.041416 9 H -0.045706 0.353676 -0.041507 0.004652 0.000514 0.004534 10 C 0.008132 -0.089654 0.445930 -0.031433 0.014549 -0.000551 11 C -0.000551 0.014549 -0.031433 0.445930 -0.089654 0.008132 12 H 0.004534 0.000514 0.004652 -0.041507 0.353676 -0.045706 13 H -0.041416 0.004284 0.000976 0.002845 -0.037207 0.356938 14 C 0.000055 -0.000551 -0.038483 -0.004359 0.008132 -0.000354 15 C -0.000354 0.008132 -0.004359 -0.038483 -0.000551 0.000055 16 H 0.000012 -0.000181 0.004652 -0.041507 -0.008506 0.000186 17 H 0.000000 0.000010 0.000976 0.002845 -0.000190 0.000003 18 H 0.000003 -0.000190 0.002845 0.000976 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000186 0.356938 -0.045706 0.008132 -0.000551 0.004534 2 C -0.008506 -0.037207 0.353676 -0.089654 0.014549 0.000514 3 C -0.041507 0.002845 -0.041507 0.445930 -0.031433 0.004652 4 C 0.004652 0.000976 0.004652 -0.031433 0.445930 -0.041507 5 C -0.000181 0.004284 0.000514 0.014549 -0.089654 0.353676 6 C 0.000012 -0.041416 0.004534 -0.000551 0.008132 -0.045706 7 H 0.602440 -0.000011 0.006472 0.353676 0.000514 0.000003 8 H -0.000011 0.594783 -0.005494 -0.000190 0.000010 -0.000186 9 H 0.006472 -0.005494 0.602440 -0.008506 -0.000181 0.000020 10 C 0.353676 -0.000190 -0.008506 5.100634 -0.068739 -0.000181 11 C 0.000514 0.000010 -0.000181 -0.068739 5.100634 -0.008506 12 H 0.000003 -0.000186 0.000020 -0.000181 -0.008506 0.602440 13 H 0.000000 -0.004861 -0.000186 0.000010 -0.000190 -0.005494 14 C 0.004534 0.000000 0.000012 -0.020770 0.520406 0.000186 15 C -0.045706 0.000003 0.000186 0.520406 -0.020770 0.000012 16 H 0.000020 0.000000 0.000003 0.000514 0.353676 0.006472 17 H -0.000186 0.000000 0.000000 0.004284 -0.037207 -0.000011 18 H -0.005494 0.000000 -0.000011 -0.037207 0.004284 0.000000 13 14 15 16 17 18 1 C -0.041416 0.000055 -0.000354 0.000012 0.000000 0.000003 2 C 0.004284 -0.000551 0.008132 -0.000181 0.000010 -0.000190 3 C 0.000976 -0.038483 -0.004359 0.004652 0.000976 0.002845 4 C 0.002845 -0.004359 -0.038483 -0.041507 0.002845 0.000976 5 C -0.037207 0.008132 -0.000551 -0.008506 -0.000190 0.000010 6 C 0.356938 -0.000354 0.000055 0.000186 0.000003 0.000000 7 H 0.000000 0.004534 -0.045706 0.000020 -0.000186 -0.005494 8 H -0.004861 0.000000 0.000003 0.000000 0.000000 0.000000 9 H -0.000186 0.000012 0.000186 0.000003 0.000000 -0.000011 10 C 0.000010 -0.020770 0.520406 0.000514 0.004284 -0.037207 11 C -0.000190 0.520406 -0.020770 0.353676 -0.037207 0.004284 12 H -0.005494 0.000186 0.000012 0.006472 -0.000011 0.000000 13 H 0.594783 0.000003 0.000000 -0.000011 0.000000 0.000000 14 C 0.000003 4.899902 0.496419 -0.045706 0.356938 -0.041416 15 C 0.000000 0.496419 4.899902 0.004534 -0.041416 0.356938 16 H -0.000011 -0.045706 0.004534 0.602440 -0.005494 -0.000186 17 H 0.000000 0.356938 -0.041416 -0.005494 0.594783 -0.004861 18 H 0.000000 -0.041416 0.356938 -0.000186 -0.004861 0.594783 Mulliken atomic charges: 1 1 C -0.134947 2 C -0.190903 3 C 0.134482 4 C 0.134482 5 C -0.190903 6 C -0.134947 7 H 0.129082 8 H 0.129527 9 H 0.129082 10 C -0.190903 11 C -0.190903 12 H 0.129082 13 H 0.129527 14 C -0.134947 15 C -0.134947 16 H 0.129082 17 H 0.129527 18 H 0.129527 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005420 2 C -0.061821 3 C 0.134482 4 C 0.134482 5 C -0.061821 6 C -0.005420 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.061821 11 C -0.061821 12 H 0.000000 13 H 0.000000 14 C -0.005420 15 C -0.005420 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1291.7756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1923 YY= -50.6737 ZZ= -51.0390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5573 YY= 3.9613 ZZ= 3.5960 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.5556 YYYY= -1078.6978 ZZZZ= -480.0043 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -230.5505 XXZZ= -106.9105 YYZZ= -264.2289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.571823138575D+02 E-N=-1.807511921683D+03 KE= 3.820976353112D+02 Symmetry AG KE= 1.121143010594D+02 Symmetry B1G KE= 1.984948024141D+00 Symmetry B2G KE= 2.159264759721D+00 Symmetry B3G KE= 7.534531418745D+01 Symmetry AU KE= 2.367897751450D+00 Symmetry B1U KE= 1.066945742353D+02 Symmetry B2U KE= 7.731994967082D+01 Symmetry B3U KE= 4.111385622934D+00 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 C,3,B9,2,A8,1,D7,0 C,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,6,B12,5,A11,4,D10,0 C,11,B13,4,A12,3,D11,0 C,10,B14,3,A13,2,D12,0 H,11,B15,4,A14,3,D13,0 H,14,B16,11,A15,4,D14,0 H,15,B17,10,A16,3,D15,0 Variables: B1=1.37665936 B2=1.42102687 B3=1.43430886 B4=1.42102687 B5=1.37665936 B6=2.165047 B7=1.08681546 B8=1.08776317 B9=1.42102687 B10=1.42102687 B11=1.08776317 B12=1.08681546 B13=1.37665936 B14=1.37665936 B15=1.08776317 B16=1.08681546 B17=1.08681546 A1=120.89344277 A2=118.83123035 A3=118.83123035 A4=120.89344277 A5=96.19084283 A6=120.06503378 A7=120.40063144 A8=122.33753929 A9=118.83123035 A10=118.70592579 A11=120.06503378 A12=120.89344277 A13=120.89344277 A14=118.70592579 A15=120.06503378 A16=120.06503378 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=180. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C10H8|PCUSER|21-Jun-2004|0||# OPT FR EQ B3LYP/6-31G(D)||Naphthalene||0,1|C,-1.8303552983,0.,-1.7535339045|C ,-1.8369706173,0.,-0.3768904409|C,-0.6210739564,0.,0.358577216|C,0.621 0739564,0.,-0.358577216|C,0.592088612,0.,-1.7793084411|C,-0.603427259, 0.,-2.4619011384|H,-1.5353063527,0.,2.3211285276|H,-2.7683204437,0.,-2 .3025231909|H,-2.7778094467,0.,0.1690500408|C,-0.592088612,0.,1.779308 4411|C,1.8369706173,0.,0.3768904409|H,1.5353063527,0.,-2.3211285276|H, -0.609883355,0.,-3.5486974254|C,1.8303552983,0.,1.7535339045|C,0.60342 7259,0.,2.4619011384|H,2.7778094467,0.,-0.1690500408|H,2.7683204437,0. ,2.3025231909|H,0.609883355,0.,3.5486974254||Version=x86-Win32-G03RevB .05|State=1-AG|HF=-385.8927291|RMSD=9.223e-009|RMSF=1.001e-004|Dipole= 0.,0.,0.|PG=D02H [C2"(C1.C1),SG(C8H8)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 21 08:23:16 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=11/1; 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; ----------- Naphthalene ----------- Redundant internal coordinates taken from checkpoint file: naphthalene.chk Charge = 0 Multiplicity = 1 C,0,-1.8303552983,0.,-1.7535339045 C,0,-1.8369706173,0.,-0.3768904409 C,0,-0.6210739564,0.,0.358577216 C,0,0.6210739564,0.,-0.358577216 C,0,0.592088612,0.,-1.7793084411 C,0,-0.603427259,0.,-2.4619011384 H,0,-1.5353063527,0.,2.3211285276 H,0,-2.7683204437,0.,-2.3025231909 H,0,-2.7778094467,0.,0.1690500408 C,0,-0.592088612,0.,1.7793084411 C,0,1.8369706173,0.,0.3768904409 H,0,1.5353063527,0.,-2.3211285276 H,0,-0.609883355,0.,-3.5486974254 C,0,1.8303552983,0.,1.7535339045 C,0,0.603427259,0.,2.4619011384 H,0,2.7778094467,0.,-0.1690500408 H,0,2.7683204437,0.,2.3025231909 H,0,0.609883355,0.,3.5486974254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3767 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4167 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.421 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4343 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.421 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.421 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.421 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3767 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.3767 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3767 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.4167 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2753 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.065 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.6596 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8934 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4006 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.7059 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8312 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 122.3375 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 118.8312 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8312 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.8312 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 122.3375 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8934 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.7059 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.4006 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2753 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.6596 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.065 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 118.7059 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 120.8934 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 120.4006 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 120.8934 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 118.7059 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 120.4006 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 120.2753 calculate D2E/DX2 analytically ! ! A26 A(11,14,17) 120.065 calculate D2E/DX2 analytically ! ! A27 A(15,14,17) 119.6596 calculate D2E/DX2 analytically ! ! A28 A(10,15,14) 120.2753 calculate D2E/DX2 analytically ! ! A29 A(10,15,18) 120.065 calculate D2E/DX2 analytically ! ! A30 A(14,15,18) 119.6596 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 180.0 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 180.0 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(3,10,15,14) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,10,15,18) 180.0 calculate D2E/DX2 analytically ! ! D35 D(7,10,15,14) 180.0 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,18) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(4,11,14,17) 180.0 calculate D2E/DX2 analytically ! ! D39 D(16,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(16,11,14,17) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,14,15,18) 180.0 calculate D2E/DX2 analytically ! ! D43 D(17,14,15,10) 180.0 calculate D2E/DX2 analytically ! ! D44 D(17,14,15,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830355 0.000000 -1.753534 2 6 0 -1.836971 0.000000 -0.376890 3 6 0 -0.621074 0.000000 0.358577 4 6 0 0.621074 0.000000 -0.358577 5 6 0 0.592089 0.000000 -1.779308 6 6 0 -0.603427 0.000000 -2.461901 7 1 0 -1.535306 0.000000 2.321129 8 1 0 -2.768320 0.000000 -2.302523 9 1 0 -2.777809 0.000000 0.169050 10 6 0 -0.592089 0.000000 1.779308 11 6 0 1.836971 0.000000 0.376890 12 1 0 1.535306 0.000000 -2.321129 13 1 0 -0.609883 0.000000 -3.548697 14 6 0 1.830355 0.000000 1.753534 15 6 0 0.603427 0.000000 2.461901 16 1 0 2.777809 0.000000 -0.169050 17 1 0 2.768320 0.000000 2.302523 18 1 0 0.609883 0.000000 3.548697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376659 0.000000 3 C 2.433798 1.421027 0.000000 4 C 2.820534 2.458113 1.434309 0.000000 5 C 2.422581 2.804836 2.458113 1.421027 0.000000 6 C 1.416734 2.422581 2.820534 2.433798 1.376659 7 H 4.085331 2.714831 2.165047 3.439593 4.619458 8 H 1.086815 2.139036 3.419375 3.907291 3.400897 9 H 2.143361 1.087763 2.165047 3.439593 3.892597 10 C 3.743565 2.489764 1.421027 2.458113 3.750471 11 C 4.241225 3.750471 2.458113 1.421027 2.489764 12 H 3.413186 3.892597 3.439593 2.165047 1.087763 13 H 2.170752 3.400897 3.907291 3.419375 2.139036 14 C 5.069549 4.241225 2.820534 2.433798 3.743565 15 C 4.867565 3.743565 2.433798 2.820534 4.241225 16 H 4.872963 4.619458 3.439593 2.165047 2.714831 17 H 6.131836 5.328036 3.907291 3.419375 4.625725 18 H 5.836816 4.625725 3.419375 3.907291 5.328036 6 7 8 9 10 6 C 0.000000 7 H 4.872963 0.000000 8 H 2.170752 4.785236 0.000000 9 H 3.413186 2.485006 2.471591 0.000000 10 C 4.241225 1.087763 4.625725 2.714831 0.000000 11 C 3.743565 3.892597 5.328036 4.619458 2.804836 12 H 2.143361 5.565897 4.303667 4.980357 4.619458 13 H 1.086815 5.942328 2.492348 4.303667 5.328036 14 C 4.867565 3.413186 6.131836 4.872963 2.422581 15 C 5.069549 2.143361 5.836816 4.085331 1.376659 16 H 4.085331 4.980357 5.942328 5.565897 3.892597 17 H 5.836816 4.303667 7.201447 5.942328 3.400897 18 H 6.131836 2.471591 6.756408 4.785236 2.139036 11 12 13 14 15 11 C 0.000000 12 H 2.714831 0.000000 13 H 4.625725 2.471591 0.000000 14 C 1.376659 4.085331 5.836816 0.000000 15 C 2.422581 4.872963 6.131836 1.416734 0.000000 16 H 1.087763 2.485006 4.785236 2.143361 3.413186 17 H 2.139036 4.785236 6.756408 1.086815 2.170752 18 H 3.400897 5.942328 7.201447 2.170752 1.086815 16 17 18 16 H 0.000000 17 H 2.471591 0.000000 18 H 4.303667 2.492348 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.433783 0.708367 2 6 0 0.000000 1.244882 1.402418 3 6 0 0.000000 0.000000 0.717154 4 6 0 0.000000 0.000000 -0.717154 5 6 0 0.000000 1.244882 -1.402418 6 6 0 0.000000 2.433783 -0.708367 7 1 0 0.000000 -1.242503 2.490179 8 1 0 0.000000 3.378204 1.246174 9 1 0 0.000000 1.242503 2.490179 10 6 0 0.000000 -1.244882 1.402418 11 6 0 0.000000 -1.244882 -1.402418 12 1 0 0.000000 1.242503 -2.490179 13 1 0 0.000000 3.378204 -1.246174 14 6 0 0.000000 -2.433783 -0.708367 15 6 0 0.000000 -2.433783 0.708367 16 1 0 0.000000 -1.242503 -2.490179 17 1 0 0.000000 -3.378204 -1.246174 18 1 0 0.000000 -3.378204 1.246174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1178373 1.2298265 0.8819447 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 29 symmetry adapted basis functions of B3G symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U 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 457.1823138575 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 34 9 11 29 9 34 29 11 NBsUse= 166 1.00D-06 NBFU= 34 9 11 29 9 34 29 11 Initial guess read from the checkpoint file: naphthalene.chk Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B3G) (B2U) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B3G) (B2G) (B3U) (AU) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (AU) (B1G) (B2G) (B1U) (B2G) (B3G) (B3U) (B1G) (AU) (B2U) (B2U) (B1U) (AG) (AU) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) 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) = -385.892729131 A.U. after 1 cycles Convg = 0.2209D-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 0.11899725D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. 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= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 15 vectors were produced by pass 6. 10 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 136 with in-core refinement. Isotropic polarizability for W= 0.000000 98.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B3G) (B2U) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B3G) (B2G) (B3U) (AU) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (AU) (B1G) (B2G) (B1U) (B2G) (B3G) (B3U) (B1G) (AU) (B2U) (B2U) (B1U) (AG) (AU) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19556 -10.19515 -10.18960 -10.18960 -10.18923 Alpha occ. eigenvalues -- -10.18922 -10.18863 -10.18862 -10.18855 -10.18853 Alpha occ. eigenvalues -- -0.86853 -0.81614 -0.76906 -0.73649 -0.71503 Alpha occ. eigenvalues -- -0.62192 -0.60735 -0.59219 -0.51089 -0.50816 Alpha occ. eigenvalues -- -0.48954 -0.44594 -0.43626 -0.41478 -0.41182 Alpha occ. eigenvalues -- -0.39815 -0.38541 -0.36668 -0.33561 -0.32790 Alpha occ. eigenvalues -- -0.32308 -0.28120 -0.24023 -0.21268 Alpha virt. eigenvalues -- -0.03527 -0.00542 0.03597 0.09505 0.10301 Alpha virt. eigenvalues -- 0.11292 0.12175 0.16613 0.16765 0.17449 Alpha virt. eigenvalues -- 0.18286 0.20399 0.20595 0.24697 0.28412 Alpha virt. eigenvalues -- 0.30807 0.31179 0.32591 0.32900 0.36154 Alpha virt. eigenvalues -- 0.47188 0.49439 0.51385 0.52181 0.52752 Alpha virt. eigenvalues -- 0.52794 0.54827 0.56308 0.57089 0.58422 Alpha virt. eigenvalues -- 0.59194 0.60922 0.61169 0.61356 0.61608 Alpha virt. eigenvalues -- 0.61806 0.62682 0.62908 0.63840 0.67392 Alpha virt. eigenvalues -- 0.69094 0.69300 0.75734 0.82631 0.82788 Alpha virt. eigenvalues -- 0.83556 0.83743 0.83778 0.85397 0.85664 Alpha virt. eigenvalues -- 0.89972 0.90129 0.92597 0.94394 0.94544 Alpha virt. eigenvalues -- 0.98622 1.00116 1.05249 1.05802 1.06895 Alpha virt. eigenvalues -- 1.08699 1.15298 1.19521 1.19820 1.24386 Alpha virt. eigenvalues -- 1.25677 1.27675 1.31510 1.39151 1.41403 Alpha virt. eigenvalues -- 1.44481 1.45739 1.45996 1.48979 1.49026 Alpha virt. eigenvalues -- 1.49489 1.50054 1.50985 1.53092 1.72495 Alpha virt. eigenvalues -- 1.77127 1.77742 1.85743 1.89412 1.89860 Alpha virt. eigenvalues -- 1.90991 1.93054 1.94762 1.94915 1.95356 Alpha virt. eigenvalues -- 1.99509 2.03107 2.04851 2.12435 2.14653 Alpha virt. eigenvalues -- 2.16086 2.19898 2.20256 2.20713 2.27999 Alpha virt. eigenvalues -- 2.28122 2.30188 2.32954 2.33760 2.37837 Alpha virt. eigenvalues -- 2.41897 2.60949 2.61471 2.61666 2.61887 Alpha virt. eigenvalues -- 2.64127 2.67311 2.72049 2.75201 2.78195 Alpha virt. eigenvalues -- 2.83306 2.85660 2.87685 2.94040 3.09771 Alpha virt. eigenvalues -- 3.35198 3.47439 4.08112 4.09384 4.11864 Alpha virt. eigenvalues -- 4.12129 4.15070 4.26186 4.34987 4.39996 Alpha virt. eigenvalues -- 4.51640 4.80037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899902 0.520406 -0.004359 -0.038483 -0.020770 0.496419 2 C 0.520406 5.100634 0.445929 -0.031433 -0.068739 -0.020770 3 C -0.004359 0.445929 4.696229 0.492046 -0.031433 -0.038483 4 C -0.038483 -0.031433 0.492046 4.696229 0.445929 -0.004359 5 C -0.020770 -0.068739 -0.031433 0.445929 5.100634 0.520406 6 C 0.496419 -0.020770 -0.038483 -0.004359 0.520406 4.899902 7 H 0.000186 -0.008506 -0.041507 0.004652 -0.000181 0.000012 8 H 0.356938 -0.037207 0.002845 0.000976 0.004284 -0.041416 9 H -0.045706 0.353676 -0.041507 0.004652 0.000514 0.004534 10 C 0.008132 -0.089654 0.445929 -0.031433 0.014549 -0.000551 11 C -0.000551 0.014549 -0.031433 0.445929 -0.089654 0.008132 12 H 0.004534 0.000514 0.004652 -0.041507 0.353676 -0.045706 13 H -0.041416 0.004284 0.000976 0.002845 -0.037207 0.356938 14 C 0.000055 -0.000551 -0.038483 -0.004359 0.008132 -0.000354 15 C -0.000354 0.008132 -0.004359 -0.038483 -0.000551 0.000055 16 H 0.000012 -0.000181 0.004652 -0.041507 -0.008506 0.000186 17 H 0.000000 0.000010 0.000976 0.002845 -0.000190 0.000003 18 H 0.000003 -0.000190 0.002845 0.000976 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000186 0.356938 -0.045706 0.008132 -0.000551 0.004534 2 C -0.008506 -0.037207 0.353676 -0.089654 0.014549 0.000514 3 C -0.041507 0.002845 -0.041507 0.445929 -0.031433 0.004652 4 C 0.004652 0.000976 0.004652 -0.031433 0.445929 -0.041507 5 C -0.000181 0.004284 0.000514 0.014549 -0.089654 0.353676 6 C 0.000012 -0.041416 0.004534 -0.000551 0.008132 -0.045706 7 H 0.602440 -0.000011 0.006472 0.353676 0.000514 0.000003 8 H -0.000011 0.594783 -0.005494 -0.000190 0.000010 -0.000186 9 H 0.006472 -0.005494 0.602440 -0.008506 -0.000181 0.000020 10 C 0.353676 -0.000190 -0.008506 5.100634 -0.068739 -0.000181 11 C 0.000514 0.000010 -0.000181 -0.068739 5.100634 -0.008506 12 H 0.000003 -0.000186 0.000020 -0.000181 -0.008506 0.602440 13 H 0.000000 -0.004861 -0.000186 0.000010 -0.000190 -0.005494 14 C 0.004534 0.000000 0.000012 -0.020770 0.520406 0.000186 15 C -0.045706 0.000003 0.000186 0.520406 -0.020770 0.000012 16 H 0.000020 0.000000 0.000003 0.000514 0.353676 0.006472 17 H -0.000186 0.000000 0.000000 0.004284 -0.037207 -0.000011 18 H -0.005494 0.000000 -0.000011 -0.037207 0.004284 0.000000 13 14 15 16 17 18 1 C -0.041416 0.000055 -0.000354 0.000012 0.000000 0.000003 2 C 0.004284 -0.000551 0.008132 -0.000181 0.000010 -0.000190 3 C 0.000976 -0.038483 -0.004359 0.004652 0.000976 0.002845 4 C 0.002845 -0.004359 -0.038483 -0.041507 0.002845 0.000976 5 C -0.037207 0.008132 -0.000551 -0.008506 -0.000190 0.000010 6 C 0.356938 -0.000354 0.000055 0.000186 0.000003 0.000000 7 H 0.000000 0.004534 -0.045706 0.000020 -0.000186 -0.005494 8 H -0.004861 0.000000 0.000003 0.000000 0.000000 0.000000 9 H -0.000186 0.000012 0.000186 0.000003 0.000000 -0.000011 10 C 0.000010 -0.020770 0.520406 0.000514 0.004284 -0.037207 11 C -0.000190 0.520406 -0.020770 0.353676 -0.037207 0.004284 12 H -0.005494 0.000186 0.000012 0.006472 -0.000011 0.000000 13 H 0.594783 0.000003 0.000000 -0.000011 0.000000 0.000000 14 C 0.000003 4.899902 0.496419 -0.045706 0.356938 -0.041416 15 C 0.000000 0.496419 4.899902 0.004534 -0.041416 0.356938 16 H -0.000011 -0.045706 0.004534 0.602440 -0.005494 -0.000186 17 H 0.000000 0.356938 -0.041416 -0.005494 0.594783 -0.004861 18 H 0.000000 -0.041416 0.356938 -0.000186 -0.004861 0.594783 Mulliken atomic charges: 1 1 C -0.134947 2 C -0.190903 3 C 0.134482 4 C 0.134482 5 C -0.190903 6 C -0.134947 7 H 0.129082 8 H 0.129527 9 H 0.129082 10 C -0.190903 11 C -0.190903 12 H 0.129082 13 H 0.129527 14 C -0.134947 15 C -0.134947 16 H 0.129082 17 H 0.129527 18 H 0.129527 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005420 2 C -0.061821 3 C 0.134482 4 C 0.134482 5 C -0.061821 6 C -0.005420 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.061821 11 C -0.061821 12 H 0.000000 13 H 0.000000 14 C -0.005420 15 C -0.005420 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.017901 2 C -0.007972 3 C -0.004644 4 C -0.004644 5 C -0.007972 6 C -0.017901 7 H 0.015177 8 H 0.013018 9 H 0.015177 10 C -0.007972 11 C -0.007972 12 H 0.015177 13 H 0.013018 14 C -0.017901 15 C -0.017901 16 H 0.015177 17 H 0.013018 18 H 0.013018 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004883 2 C 0.007204 3 C -0.004644 4 C -0.004644 5 C 0.007204 6 C -0.004883 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.007204 11 C 0.007204 12 H 0.000000 13 H 0.000000 14 C -0.004883 15 C -0.004883 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.7756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1923 YY= -50.6737 ZZ= -51.0390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5573 YY= 3.9613 ZZ= 3.5960 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.5556 YYYY= -1078.6979 ZZZZ= -480.0042 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -230.5505 XXZZ= -106.9105 YYZZ= -264.2289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.571823138575D+02 E-N=-1.807511923691D+03 KE= 3.820976363573D+02 Symmetry AG KE= 1.121143012528D+02 Symmetry B1G KE= 1.984948080730D+00 Symmetry B2G KE= 2.159264806590D+00 Symmetry B3G KE= 7.534531438204D+01 Symmetry AU KE= 2.367897824173D+00 Symmetry B1U KE= 1.066945744070D+02 Symmetry B2U KE= 7.731994990988D+01 Symmetry B3U KE= 4.111385694156D+00 Exact polarizability: 32.657 0.000 153.683 0.000 0.000 110.434 Approx polarizability: 50.910 0.000 265.357 0.000 0.000 197.813 Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0008 0.0006 8.8344 12.3212 13.7608 Low frequencies --- 176.7798 190.0618 363.8961 Diagonal vibrational polarizability: 6.5751043 0.6272887 0.7457045 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B3U AU B1U Frequencies -- 176.7798 190.0618 363.8961 Red. masses -- 4.1746 3.4489 3.8448 Frc consts -- 0.0769 0.0734 0.3000 IR Inten -- 1.5689 0.0000 1.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 0.00 0.15 0.00 0.00 0.00 0.05 -0.14 2 6 0.10 0.00 0.00 0.18 0.00 0.00 0.00 0.13 0.05 3 6 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 4 6 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 5 6 0.10 0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 0.05 6 6 -0.19 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 -0.14 7 1 0.11 0.00 0.00 -0.33 0.00 0.00 0.00 -0.34 0.05 8 1 -0.41 0.00 0.00 0.29 0.00 0.00 0.00 0.10 -0.24 9 1 0.11 0.00 0.00 0.33 0.00 0.00 0.00 0.34 0.05 10 6 0.10 0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 0.05 11 6 0.10 0.00 0.00 0.18 0.00 0.00 0.00 0.13 0.05 12 1 0.11 0.00 0.00 -0.33 0.00 0.00 0.00 -0.34 0.05 13 1 -0.41 0.00 0.00 -0.29 0.00 0.00 0.00 -0.10 -0.24 14 6 -0.19 0.00 0.00 0.15 0.00 0.00 0.00 0.05 -0.14 15 6 -0.19 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 -0.14 16 1 0.11 0.00 0.00 0.33 0.00 0.00 0.00 0.34 0.05 17 1 -0.41 0.00 0.00 0.29 0.00 0.00 0.00 0.10 -0.24 18 1 -0.41 0.00 0.00 -0.29 0.00 0.00 0.00 -0.10 -0.24 4 5 6 B1G B2G B3U Frequencies -- 397.2960 481.7705 492.7798 Red. masses -- 3.2578 3.3926 2.5667 Frc consts -- 0.3030 0.4639 0.3672 IR Inten -- 0.0000 0.0000 12.1757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 2 6 0.20 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 3 6 0.00 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 4 6 0.00 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 5 6 0.20 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 6 6 -0.10 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 7 1 -0.40 0.00 0.00 -0.01 0.00 0.00 -0.46 0.00 0.00 8 1 -0.19 0.00 0.00 0.44 0.00 0.00 -0.07 0.00 0.00 9 1 0.40 0.00 0.00 -0.01 0.00 0.00 -0.46 0.00 0.00 10 6 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 11 6 -0.20 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 12 1 0.40 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 13 1 -0.19 0.00 0.00 -0.44 0.00 0.00 -0.07 0.00 0.00 14 6 0.10 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 15 6 0.10 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 16 1 -0.40 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 17 1 0.19 0.00 0.00 -0.44 0.00 0.00 -0.07 0.00 0.00 18 1 0.19 0.00 0.00 0.44 0.00 0.00 -0.07 0.00 0.00 7 8 9 B3G AG AU Frequencies -- 518.2072 520.5821 633.4619 Red. masses -- 7.0989 6.6106 3.6314 Frc consts -- 1.1232 1.0555 0.8585 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.15 0.00 0.29 0.00 0.18 0.00 0.00 2 6 0.00 0.20 0.14 0.00 0.17 -0.12 -0.16 0.00 0.00 3 6 0.00 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 -0.20 0.14 0.00 0.17 0.12 0.16 0.00 0.00 6 6 0.00 -0.19 0.15 0.00 0.29 0.00 -0.18 0.00 0.00 7 1 0.00 0.07 -0.14 0.00 -0.21 -0.12 0.22 0.00 0.00 8 1 0.00 0.29 -0.04 0.00 0.23 0.11 0.38 0.00 0.00 9 1 0.00 0.07 0.14 0.00 0.21 -0.12 -0.22 0.00 0.00 10 6 0.00 0.20 -0.14 0.00 -0.17 -0.12 0.16 0.00 0.00 11 6 0.00 -0.20 -0.14 0.00 -0.17 0.12 -0.16 0.00 0.00 12 1 0.00 -0.07 0.14 0.00 0.21 0.12 0.22 0.00 0.00 13 1 0.00 -0.29 -0.04 0.00 0.23 -0.11 -0.38 0.00 0.00 14 6 0.00 -0.19 -0.15 0.00 -0.29 0.00 0.18 0.00 0.00 15 6 0.00 0.19 -0.15 0.00 -0.29 0.00 -0.18 0.00 0.00 16 1 0.00 -0.07 -0.14 0.00 -0.21 0.12 -0.22 0.00 0.00 17 1 0.00 -0.29 0.04 0.00 -0.23 -0.11 0.38 0.00 0.00 18 1 0.00 0.29 0.04 0.00 -0.23 0.11 -0.38 0.00 0.00 10 11 12 B2U B1G AG Frequencies -- 635.7815 735.3873 776.1634 Red. masses -- 6.4511 1.1440 4.5719 Frc consts -- 1.5364 0.3645 1.6228 IR Inten -- 3.4452 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.03 0.04 0.00 0.00 0.00 0.03 0.02 2 6 0.00 -0.04 -0.29 0.04 0.00 0.00 0.00 0.11 0.24 3 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.15 4 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 5 6 0.00 -0.04 0.29 0.04 0.00 0.00 0.00 0.11 -0.24 6 6 0.00 0.13 0.03 0.04 0.00 0.00 0.00 0.03 -0.02 7 1 0.00 -0.04 0.29 0.32 0.00 0.00 0.00 -0.26 0.25 8 1 0.00 0.00 0.19 -0.38 0.00 0.00 0.00 0.13 -0.15 9 1 0.00 -0.04 -0.29 -0.32 0.00 0.00 0.00 0.26 0.25 10 6 0.00 -0.04 0.29 -0.04 0.00 0.00 0.00 -0.11 0.24 11 6 0.00 -0.04 -0.29 -0.04 0.00 0.00 0.00 -0.11 -0.24 12 1 0.00 -0.04 0.29 -0.32 0.00 0.00 0.00 0.26 -0.25 13 1 0.00 0.00 -0.19 -0.38 0.00 0.00 0.00 0.13 0.15 14 6 0.00 0.13 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.02 15 6 0.00 0.13 0.03 -0.04 0.00 0.00 0.00 -0.03 0.02 16 1 0.00 -0.04 -0.29 0.32 0.00 0.00 0.00 -0.26 -0.25 17 1 0.00 0.00 0.19 0.38 0.00 0.00 0.00 -0.13 0.15 18 1 0.00 0.00 -0.19 0.38 0.00 0.00 0.00 -0.13 -0.15 13 14 15 B2G B3U B1U Frequencies -- 785.7233 804.3515 808.3493 Red. masses -- 3.0787 1.3594 5.3983 Frc consts -- 1.1199 0.5182 2.0783 IR Inten -- 0.0000 90.6925 0.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 -0.05 0.00 0.00 0.00 -0.25 -0.12 2 6 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.12 0.05 3 6 0.25 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.11 4 6 -0.25 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.11 5 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.12 0.05 6 6 -0.11 0.00 0.00 -0.05 0.00 0.00 0.00 0.25 -0.12 7 1 -0.45 0.00 0.00 0.22 0.00 0.00 0.00 -0.06 0.05 8 1 -0.05 0.00 0.00 0.44 0.00 0.00 0.00 -0.37 0.09 9 1 -0.45 0.00 0.00 0.22 0.00 0.00 0.00 0.06 0.05 10 6 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.12 0.05 11 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.12 0.05 12 1 0.45 0.00 0.00 0.22 0.00 0.00 0.00 -0.06 0.05 13 1 0.05 0.00 0.00 0.44 0.00 0.00 0.00 0.37 0.09 14 6 -0.11 0.00 0.00 -0.05 0.00 0.00 0.00 -0.25 -0.12 15 6 0.11 0.00 0.00 -0.05 0.00 0.00 0.00 0.25 -0.12 16 1 0.45 0.00 0.00 0.22 0.00 0.00 0.00 0.06 0.05 17 1 0.05 0.00 0.00 0.44 0.00 0.00 0.00 -0.37 0.09 18 1 -0.05 0.00 0.00 0.44 0.00 0.00 0.00 0.37 0.09 16 17 18 AU B2G B1G Frequencies -- 853.5814 900.7903 947.7506 Red. masses -- 1.2665 1.7338 1.2967 Frc consts -- 0.5437 0.8289 0.6862 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 2 6 0.06 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 6 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 7 1 0.42 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 8 1 -0.26 0.00 0.00 0.32 0.00 0.00 -0.33 0.00 0.00 9 1 -0.42 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.00 10 6 -0.06 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 11 6 0.06 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 12 1 0.42 0.00 0.00 -0.36 0.00 0.00 0.36 0.00 0.00 13 1 0.26 0.00 0.00 -0.32 0.00 0.00 -0.33 0.00 0.00 14 6 0.05 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 15 6 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 16 1 -0.42 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 17 1 -0.26 0.00 0.00 -0.32 0.00 0.00 0.33 0.00 0.00 18 1 0.26 0.00 0.00 0.32 0.00 0.00 0.33 0.00 0.00 19 20 21 B3G B3U AU Frequencies -- 949.4178 964.1723 985.7724 Red. masses -- 5.1977 1.3714 1.2559 Frc consts -- 2.7604 0.7512 0.7191 IR Inten -- 0.0000 3.5368 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.12 -0.05 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.02 0.24 0.07 0.00 0.00 0.04 0.00 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.24 0.07 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.15 -0.12 -0.05 0.00 0.00 0.06 0.00 0.00 7 1 0.00 0.23 -0.24 -0.41 0.00 0.00 0.28 0.00 0.00 8 1 0.00 -0.11 -0.18 0.28 0.00 0.00 0.40 0.00 0.00 9 1 0.00 0.23 0.24 -0.41 0.00 0.00 -0.28 0.00 0.00 10 6 0.00 0.02 -0.24 0.07 0.00 0.00 -0.04 0.00 0.00 11 6 0.00 -0.02 -0.24 0.07 0.00 0.00 0.04 0.00 0.00 12 1 0.00 -0.23 0.24 -0.41 0.00 0.00 0.28 0.00 0.00 13 1 0.00 0.11 -0.18 0.28 0.00 0.00 -0.40 0.00 0.00 14 6 0.00 0.15 0.12 -0.05 0.00 0.00 -0.06 0.00 0.00 15 6 0.00 -0.15 0.12 -0.05 0.00 0.00 0.06 0.00 0.00 16 1 0.00 -0.23 -0.24 -0.41 0.00 0.00 -0.28 0.00 0.00 17 1 0.00 0.11 0.18 0.28 0.00 0.00 0.40 0.00 0.00 18 1 0.00 -0.11 0.18 0.28 0.00 0.00 -0.40 0.00 0.00 22 23 24 B2G B2U AG Frequencies -- 994.4909 1045.1176 1055.9589 Red. masses -- 1.2828 2.6418 2.1359 Frc consts -- 0.7475 1.7001 1.4032 IR Inten -- 0.0000 4.5987 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.10 0.13 0.00 -0.07 -0.12 2 6 -0.05 0.00 0.00 0.00 -0.04 0.07 0.00 0.05 -0.06 3 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.04 4 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.04 5 6 0.05 0.00 0.00 0.00 -0.04 -0.07 0.00 0.05 0.06 6 6 -0.06 0.00 0.00 0.00 0.10 -0.13 0.00 -0.07 0.12 7 1 0.30 0.00 0.00 0.00 -0.32 -0.08 0.00 -0.39 -0.07 8 1 -0.39 0.00 0.00 0.00 0.01 0.32 0.00 0.00 -0.26 9 1 0.30 0.00 0.00 0.00 -0.32 0.08 0.00 0.39 -0.07 10 6 -0.05 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.05 -0.06 11 6 0.05 0.00 0.00 0.00 -0.04 0.07 0.00 -0.05 0.06 12 1 -0.30 0.00 0.00 0.00 -0.32 -0.08 0.00 0.39 0.07 13 1 0.39 0.00 0.00 0.00 0.01 -0.32 0.00 0.00 0.26 14 6 -0.06 0.00 0.00 0.00 0.10 0.13 0.00 0.07 0.12 15 6 0.06 0.00 0.00 0.00 0.10 -0.13 0.00 0.07 -0.12 16 1 -0.30 0.00 0.00 0.00 -0.32 0.08 0.00 -0.39 0.07 17 1 0.39 0.00 0.00 0.00 0.01 0.32 0.00 0.00 0.26 18 1 -0.39 0.00 0.00 0.00 0.01 -0.32 0.00 0.00 -0.26 25 26 27 B1U B3G B2U Frequencies -- 1157.4277 1181.6258 1184.2106 Red. masses -- 1.7470 1.2814 1.2309 Frc consts -- 1.3789 1.0541 1.0170 IR Inten -- 3.1010 0.0000 0.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.04 -0.02 0.00 -0.03 0.04 2 6 0.00 -0.02 0.10 0.00 -0.05 0.03 0.00 0.04 0.00 3 6 0.00 0.00 -0.09 0.00 -0.05 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 -0.05 0.00 5 6 0.00 0.02 0.10 0.00 0.05 0.03 0.00 0.04 0.00 6 6 0.00 0.00 -0.04 0.00 -0.04 -0.02 0.00 -0.03 -0.04 7 1 0.00 0.26 0.11 0.00 -0.31 -0.04 0.00 0.36 -0.01 8 1 0.00 0.18 -0.35 0.00 0.21 -0.32 0.00 -0.17 0.29 9 1 0.00 -0.26 0.11 0.00 -0.31 0.04 0.00 0.36 0.01 10 6 0.00 0.02 0.10 0.00 -0.05 -0.03 0.00 0.04 0.00 11 6 0.00 -0.02 0.10 0.00 0.05 -0.03 0.00 0.04 0.00 12 1 0.00 0.26 0.11 0.00 0.31 0.04 0.00 0.36 -0.01 13 1 0.00 -0.18 -0.35 0.00 -0.21 -0.32 0.00 -0.17 -0.29 14 6 0.00 0.00 -0.04 0.00 -0.04 0.02 0.00 -0.03 0.04 15 6 0.00 0.00 -0.04 0.00 0.04 0.02 0.00 -0.03 -0.04 16 1 0.00 -0.26 0.11 0.00 0.31 -0.04 0.00 0.36 0.01 17 1 0.00 0.18 -0.35 0.00 -0.21 0.32 0.00 -0.17 0.29 18 1 0.00 -0.18 -0.35 0.00 0.21 0.32 0.00 -0.17 -0.29 28 29 30 AG B2U B3G Frequencies -- 1194.2732 1243.9591 1277.8649 Red. masses -- 1.0776 2.0661 1.5763 Frc consts -- 0.9056 1.8837 1.5166 IR Inten -- 0.0000 0.9946 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.03 2 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 0.02 -0.01 3 6 0.00 0.00 -0.04 0.00 0.20 0.00 0.00 0.14 0.00 4 6 0.00 0.00 0.04 0.00 0.20 0.00 0.00 -0.14 0.00 5 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 -0.02 -0.01 6 6 0.00 0.01 0.02 0.00 -0.03 0.02 0.00 0.03 -0.03 7 1 0.00 0.25 0.01 0.00 -0.20 0.05 0.00 -0.45 0.02 8 1 0.00 0.22 -0.37 0.00 -0.25 0.35 0.00 -0.13 0.14 9 1 0.00 -0.25 0.01 0.00 -0.20 -0.05 0.00 -0.45 -0.02 10 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.02 0.01 11 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.02 0.01 12 1 0.00 -0.25 -0.01 0.00 -0.20 0.05 0.00 0.45 -0.02 13 1 0.00 0.22 0.37 0.00 -0.25 -0.35 0.00 0.13 0.14 14 6 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.00 0.03 0.03 15 6 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 -0.03 0.03 16 1 0.00 0.25 -0.01 0.00 -0.20 -0.05 0.00 0.45 0.02 17 1 0.00 -0.22 0.37 0.00 -0.25 0.35 0.00 0.13 -0.14 18 1 0.00 -0.22 -0.37 0.00 -0.25 -0.35 0.00 -0.13 -0.14 31 32 33 B1U B2U AG Frequencies -- 1296.9558 1409.7612 1416.5726 Red. masses -- 1.7875 3.6279 8.4980 Frc consts -- 1.7715 4.2481 10.0472 IR Inten -- 7.9282 1.1892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.11 0.11 0.00 0.12 -0.15 2 6 0.00 -0.04 -0.06 0.00 0.17 -0.07 0.00 -0.19 -0.03 3 6 0.00 0.00 0.16 0.00 -0.05 0.00 0.00 0.00 0.44 4 6 0.00 0.00 0.16 0.00 -0.05 0.00 0.00 0.00 -0.44 5 6 0.00 0.04 -0.06 0.00 0.17 0.07 0.00 -0.19 0.03 6 6 0.00 -0.03 -0.01 0.00 -0.11 -0.11 0.00 0.12 0.15 7 1 0.00 0.48 -0.06 0.00 -0.42 0.08 0.00 0.28 -0.02 8 1 0.00 0.04 -0.04 0.00 -0.01 -0.10 0.00 0.01 0.04 9 1 0.00 -0.48 -0.06 0.00 -0.42 -0.08 0.00 -0.28 -0.02 10 6 0.00 0.04 -0.06 0.00 0.17 0.07 0.00 0.19 -0.03 11 6 0.00 -0.04 -0.06 0.00 0.17 -0.07 0.00 0.19 0.03 12 1 0.00 0.48 -0.06 0.00 -0.42 0.08 0.00 -0.28 0.02 13 1 0.00 -0.04 -0.04 0.00 -0.01 0.10 0.00 0.01 -0.04 14 6 0.00 0.03 -0.01 0.00 -0.11 0.11 0.00 -0.12 0.15 15 6 0.00 -0.03 -0.01 0.00 -0.11 -0.11 0.00 -0.12 -0.15 16 1 0.00 -0.48 -0.06 0.00 -0.42 -0.08 0.00 0.28 0.02 17 1 0.00 0.04 -0.04 0.00 -0.01 -0.10 0.00 -0.01 -0.04 18 1 0.00 -0.04 -0.04 0.00 -0.01 0.10 0.00 -0.01 0.04 34 35 36 B1U B3G AG Frequencies -- 1431.3629 1506.4523 1509.6363 Red. masses -- 1.5967 2.3882 1.9105 Frc consts -- 1.9274 3.1933 2.5654 IR Inten -- 3.0273 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 -0.10 0.08 0.00 -0.03 -0.08 2 6 0.00 -0.08 -0.05 0.00 -0.03 -0.06 0.00 0.12 0.01 3 6 0.00 0.00 0.05 0.00 0.15 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.05 0.00 -0.15 0.00 0.00 0.00 -0.02 5 6 0.00 0.08 -0.05 0.00 0.03 -0.06 0.00 0.12 -0.01 6 6 0.00 0.02 0.06 0.00 0.10 0.08 0.00 -0.03 0.08 7 1 0.00 -0.26 -0.05 0.00 0.14 0.07 0.00 0.40 0.01 8 1 0.00 0.21 -0.35 0.00 0.17 -0.40 0.00 -0.19 0.18 9 1 0.00 0.26 -0.05 0.00 0.14 -0.07 0.00 -0.40 0.01 10 6 0.00 0.08 -0.05 0.00 -0.03 0.06 0.00 -0.12 0.01 11 6 0.00 -0.08 -0.05 0.00 0.03 0.06 0.00 -0.12 -0.01 12 1 0.00 -0.26 -0.05 0.00 -0.14 -0.07 0.00 -0.40 -0.01 13 1 0.00 -0.21 -0.35 0.00 -0.17 -0.40 0.00 -0.19 -0.18 14 6 0.00 -0.02 0.06 0.00 0.10 -0.08 0.00 0.03 0.08 15 6 0.00 0.02 0.06 0.00 -0.10 -0.08 0.00 0.03 -0.08 16 1 0.00 0.26 -0.05 0.00 -0.14 0.07 0.00 0.40 -0.01 17 1 0.00 0.21 -0.35 0.00 -0.17 0.40 0.00 0.19 -0.18 18 1 0.00 -0.21 -0.35 0.00 0.17 0.40 0.00 0.19 0.18 37 38 39 B2U AG B1U Frequencies -- 1567.6057 1630.2016 1658.8618 Red. masses -- 3.2317 6.7812 4.8639 Frc consts -- 4.6791 10.6179 7.8859 IR Inten -- 7.3088 0.0000 4.9379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.17 0.00 0.11 -0.23 0.00 0.18 -0.09 2 6 0.00 -0.08 -0.07 0.00 -0.11 0.13 0.00 -0.21 0.06 3 6 0.00 0.13 0.00 0.00 0.00 -0.27 0.00 0.00 0.01 4 6 0.00 0.13 0.00 0.00 0.00 0.27 0.00 0.00 0.01 5 6 0.00 -0.08 0.07 0.00 -0.11 -0.13 0.00 0.21 0.06 6 6 0.00 -0.03 -0.17 0.00 0.11 0.23 0.00 -0.18 -0.09 7 1 0.00 0.30 0.08 0.00 -0.17 0.14 0.00 -0.24 0.08 8 1 0.00 0.22 -0.24 0.00 -0.14 0.22 0.00 -0.03 0.31 9 1 0.00 0.30 -0.08 0.00 0.17 0.14 0.00 0.24 0.08 10 6 0.00 -0.08 0.07 0.00 0.11 0.13 0.00 0.21 0.06 11 6 0.00 -0.08 -0.07 0.00 0.11 -0.13 0.00 -0.21 0.06 12 1 0.00 0.30 0.08 0.00 0.17 -0.14 0.00 -0.24 0.08 13 1 0.00 0.22 0.24 0.00 -0.14 -0.22 0.00 0.03 0.31 14 6 0.00 -0.03 0.17 0.00 -0.11 0.23 0.00 0.18 -0.09 15 6 0.00 -0.03 -0.17 0.00 -0.11 -0.23 0.00 -0.18 -0.09 16 1 0.00 0.30 -0.08 0.00 -0.17 -0.14 0.00 0.24 0.08 17 1 0.00 0.22 -0.24 0.00 0.14 -0.22 0.00 -0.03 0.31 18 1 0.00 0.22 0.24 0.00 0.14 0.22 0.00 0.03 0.31 40 41 42 B3G B3G B1U Frequencies -- 1688.3766 3174.8425 3176.8220 Red. masses -- 5.9847 1.0856 1.0854 Frc consts -- 10.0515 6.4469 6.4540 IR Inten -- 0.0000 0.0000 8.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.07 0.00 -0.02 -0.01 0.00 0.02 0.01 2 6 0.00 -0.24 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 3 6 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.24 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 6 6 0.00 -0.14 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.01 7 1 0.00 0.31 -0.04 0.00 0.00 0.41 0.00 0.00 0.38 8 1 0.00 0.01 0.20 0.00 0.24 0.14 0.00 -0.28 -0.16 9 1 0.00 0.31 0.04 0.00 0.00 -0.41 0.00 0.00 0.38 10 6 0.00 -0.24 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 11 6 0.00 0.24 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 12 1 0.00 -0.31 0.04 0.00 0.00 -0.41 0.00 0.00 0.38 13 1 0.00 -0.01 0.20 0.00 -0.24 0.14 0.00 0.28 -0.16 14 6 0.00 -0.14 0.07 0.00 0.02 0.01 0.00 0.02 0.01 15 6 0.00 0.14 0.07 0.00 -0.02 0.01 0.00 -0.02 0.01 16 1 0.00 -0.31 -0.04 0.00 0.00 0.41 0.00 0.00 0.38 17 1 0.00 -0.01 -0.20 0.00 -0.24 -0.14 0.00 -0.28 -0.16 18 1 0.00 0.01 -0.20 0.00 0.24 -0.14 0.00 0.28 -0.16 43 44 45 B2U AG B3G Frequencies -- 3178.4833 3182.1883 3193.4860 Red. masses -- 1.0885 1.0878 1.0931 Frc consts -- 6.4790 6.4902 6.5683 IR Inten -- 0.9295 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 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 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 6 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 7 1 0.00 0.00 0.47 0.00 0.00 0.46 0.00 0.00 -0.28 8 1 0.00 0.15 0.09 0.00 -0.17 -0.10 0.00 0.36 0.20 9 1 0.00 0.00 -0.47 0.00 0.00 0.46 0.00 0.00 0.28 10 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 11 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.02 12 1 0.00 0.00 0.47 0.00 0.00 -0.46 0.00 0.00 0.28 13 1 0.00 0.15 -0.09 0.00 -0.17 0.10 0.00 -0.36 0.20 14 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 15 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.02 16 1 0.00 0.00 -0.47 0.00 0.00 -0.46 0.00 0.00 -0.28 17 1 0.00 0.15 0.09 0.00 0.17 0.10 0.00 -0.36 -0.20 18 1 0.00 0.15 -0.09 0.00 0.17 -0.10 0.00 0.36 -0.20 46 47 48 B1U B2U AG Frequencies -- 3194.7660 3206.7078 3207.9832 Red. masses -- 1.0933 1.0973 1.0970 Frc consts -- 6.5744 6.6480 6.6513 IR Inten -- 70.0856 59.4160 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 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 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 6 6 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 7 1 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.20 8 1 0.00 -0.33 -0.19 0.00 -0.41 -0.23 0.00 0.40 0.23 9 1 0.00 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 0.20 10 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 11 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 12 1 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 -0.20 13 1 0.00 0.33 -0.19 0.00 -0.41 0.23 0.00 0.40 -0.23 14 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 0.04 0.02 15 6 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 0.04 -0.02 16 1 0.00 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 -0.20 17 1 0.00 -0.33 -0.19 0.00 -0.41 -0.23 0.00 -0.40 -0.23 18 1 0.00 0.33 -0.19 0.00 -0.41 0.23 0.00 -0.40 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 -- 578.843931467.476272046.32020 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14963 0.05902 0.04233 Rotational constants (GHZ): 3.11784 1.22983 0.88194 Zero-point vibrational energy 388116.9 (Joules/Mol) 92.76215 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 254.35 273.46 523.56 571.62 693.16 (Kelvin) 709.00 745.58 749.00 911.41 914.75 1058.06 1116.72 1130.48 1157.28 1163.03 1228.11 1296.03 1363.60 1366.00 1387.23 1418.30 1430.85 1503.69 1519.29 1665.28 1700.09 1703.81 1718.29 1789.78 1838.56 1866.03 2028.33 2038.13 2059.41 2167.45 2172.03 2255.43 2345.49 2386.73 2429.19 4567.88 4570.73 4573.12 4578.45 4594.71 4596.55 4613.73 4615.57 Zero-point correction= 0.147826 (Hartree/Particle) Thermal correction to Energy= 0.154623 Thermal correction to Enthalpy= 0.155567 Thermal correction to Gibbs Free Energy= 0.117943 Sum of electronic and zero-point Energies= -385.744903 Sum of electronic and thermal Energies= -385.738107 Sum of electronic and thermal Enthalpies= -385.737162 Sum of electronic and thermal Free Energies= -385.774786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.027 28.784 79.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 26.188 Vibrational 95.250 22.823 12.542 Vibration 1 0.628 1.871 2.362 Vibration 2 0.633 1.854 2.227 Vibration 3 0.737 1.547 1.105 Vibration 4 0.764 1.476 0.973 Vibration 5 0.838 1.290 0.705 Vibration 6 0.848 1.266 0.676 Vibration 7 0.873 1.210 0.614 Vibration 8 0.876 1.204 0.609 Q Log10(Q) Ln(Q) Total Bot 0.562316D-54 -54.250020 -124.915286 Total V=0 0.555947D+14 13.745034 31.649110 Vib (Bot) 0.836666D-67 -67.077448 -154.451531 Vib (Bot) 1 0.113742D+01 0.055919 0.128759 Vib (Bot) 2 0.105300D+01 0.022430 0.051647 Vib (Bot) 3 0.502378D+00 -0.298969 -0.688402 Vib (Bot) 4 0.449510D+00 -0.347261 -0.799598 Vib (Bot) 5 0.346622D+00 -0.460143 -1.059519 Vib (Bot) 6 0.335654D+00 -0.474109 -1.091676 Vib (Bot) 7 0.311997D+00 -0.505850 -1.164762 Vib (Bot) 8 0.309899D+00 -0.508780 -1.171510 Vib (V=0) 0.827191D+01 0.917606 2.112865 Vib (V=0) 1 0.174246D+01 0.241164 0.555300 Vib (V=0) 2 0.166568D+01 0.221592 0.510235 Vib (V=0) 3 0.120879D+01 0.082351 0.189620 Vib (V=0) 4 0.117235D+01 0.069059 0.159013 Vib (V=0) 5 0.110840D+01 0.044695 0.102915 Vib (V=0) 6 0.110222D+01 0.042266 0.097322 Vib (V=0) 7 0.108936D+01 0.037170 0.085588 Vib (V=0) 8 0.108825D+01 0.036728 0.084570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569624D+08 7.755589 17.857903 Rotational 0.117988D+06 5.071839 11.678342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141476 0.000000000 0.000088211 2 6 -0.000101719 0.000000000 0.000053216 3 6 0.000353217 0.000000000 -0.000203930 4 6 -0.000353217 0.000000000 0.000203930 5 6 0.000096945 0.000000000 -0.000061483 6 6 0.000147131 0.000000000 -0.000078417 7 1 0.000032132 0.000000000 -0.000041287 8 1 0.000088699 0.000000000 -0.000023039 9 1 0.000051822 0.000000000 -0.000007184 10 6 -0.000096945 0.000000000 0.000061483 11 6 0.000101719 0.000000000 -0.000053216 12 1 -0.000032132 0.000000000 0.000041287 13 1 -0.000064301 0.000000000 0.000065296 14 6 0.000141476 0.000000000 -0.000088211 15 6 -0.000147131 0.000000000 0.000078417 16 1 -0.000051822 0.000000000 0.000007184 17 1 -0.000088699 0.000000000 0.000023039 18 1 0.000064301 0.000000000 -0.000065296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353217 RMS 0.000100106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259798 RMS 0.000046733 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 --- 0.01503 0.01512 0.01698 0.01741 0.01889 Eigenvalues --- 0.02056 0.02187 0.02327 0.02358 0.02398 Eigenvalues --- 0.02503 0.02666 0.02713 0.02781 0.02818 Eigenvalues --- 0.11060 0.11224 0.11659 0.11730 0.12425 Eigenvalues --- 0.12534 0.12542 0.12899 0.18083 0.18386 Eigenvalues --- 0.19195 0.19790 0.20197 0.20361 0.26675 Eigenvalues --- 0.28151 0.35170 0.35689 0.35772 0.35922 Eigenvalues --- 0.35956 0.36063 0.36162 0.36191 0.37244 Eigenvalues --- 0.39149 0.40109 0.40997 0.43536 0.49269 Eigenvalues --- 0.49387 0.51004 0.517521000.000001000.00000 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= 25.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033390 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60151 -0.00003 0.00000 -0.00013 -0.00013 2.60138 R2 2.67724 0.00007 0.00000 0.00033 0.00033 2.67757 R3 2.05378 -0.00006 0.00000 -0.00018 -0.00018 2.05361 R4 2.68535 0.00000 0.00000 0.00013 0.00013 2.68548 R5 2.05557 -0.00005 0.00000 -0.00015 -0.00015 2.05542 R6 2.71045 -0.00026 0.00000 -0.00100 -0.00100 2.70945 R7 2.68535 0.00000 0.00000 0.00013 0.00013 2.68548 R8 2.68535 0.00000 0.00000 0.00013 0.00013 2.68548 R9 2.68535 0.00000 0.00000 0.00013 0.00013 2.68548 R10 2.60151 -0.00003 0.00000 -0.00013 -0.00013 2.60138 R11 2.05557 -0.00005 0.00000 -0.00015 -0.00015 2.05542 R12 2.05378 -0.00006 0.00000 -0.00018 -0.00018 2.05361 R13 2.05557 -0.00005 0.00000 -0.00015 -0.00015 2.05542 R14 2.60151 -0.00003 0.00000 -0.00013 -0.00013 2.60138 R15 2.60151 -0.00003 0.00000 -0.00013 -0.00013 2.60138 R16 2.05557 -0.00005 0.00000 -0.00015 -0.00015 2.05542 R17 2.67724 0.00007 0.00000 0.00033 0.00033 2.67757 R18 2.05378 -0.00006 0.00000 -0.00018 -0.00018 2.05361 R19 2.05378 -0.00006 0.00000 -0.00018 -0.00018 2.05361 A1 2.09920 -0.00001 0.00000 0.00005 0.00005 2.09925 A2 2.09553 0.00007 0.00000 0.00063 0.00063 2.09616 A3 2.08845 -0.00006 0.00000 -0.00068 -0.00068 2.08778 A4 2.10999 -0.00005 0.00000 -0.00033 -0.00033 2.10966 A5 2.10139 0.00005 0.00000 0.00038 0.00038 2.10177 A6 2.07181 0.00001 0.00000 -0.00005 -0.00005 2.07176 A7 2.07400 0.00006 0.00000 0.00028 0.00028 2.07427 A8 2.13519 -0.00012 0.00000 -0.00056 -0.00056 2.13464 A9 2.07400 0.00006 0.00000 0.00028 0.00028 2.07427 A10 2.07400 0.00006 0.00000 0.00028 0.00028 2.07427 A11 2.07400 0.00006 0.00000 0.00028 0.00028 2.07427 A12 2.13519 -0.00012 0.00000 -0.00056 -0.00056 2.13464 A13 2.10999 -0.00005 0.00000 -0.00033 -0.00033 2.10966 A14 2.07181 0.00001 0.00000 -0.00005 -0.00005 2.07176 A15 2.10139 0.00005 0.00000 0.00038 0.00038 2.10177 A16 2.09920 -0.00001 0.00000 0.00005 0.00005 2.09925 A17 2.08845 -0.00006 0.00000 -0.00068 -0.00068 2.08778 A18 2.09553 0.00007 0.00000 0.00063 0.00063 2.09616 A19 2.07181 0.00001 0.00000 -0.00005 -0.00005 2.07176 A20 2.10999 -0.00005 0.00000 -0.00033 -0.00033 2.10966 A21 2.10139 0.00005 0.00000 0.00038 0.00038 2.10177 A22 2.10999 -0.00005 0.00000 -0.00033 -0.00033 2.10966 A23 2.07181 0.00001 0.00000 -0.00005 -0.00005 2.07176 A24 2.10139 0.00005 0.00000 0.00038 0.00038 2.10177 A25 2.09920 -0.00001 0.00000 0.00005 0.00005 2.09925 A26 2.09553 0.00007 0.00000 0.00063 0.00063 2.09616 A27 2.08845 -0.00006 0.00000 -0.00068 -0.00068 2.08778 A28 2.09920 -0.00001 0.00000 0.00005 0.00005 2.09925 A29 2.09553 0.00007 0.00000 0.00063 0.00063 2.09616 A30 2.08845 -0.00006 0.00000 -0.00068 -0.00068 2.08778 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-5.367282D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3767 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4167 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0868 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.421 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4343 -DE/DX = -0.0003 ! ! R7 R(3,10) 1.421 -DE/DX = 0.0 ! ! R8 R(4,5) 1.421 -DE/DX = 0.0 ! ! R9 R(4,11) 1.421 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3767 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0868 -DE/DX = -0.0001 ! ! R13 R(7,10) 1.0878 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3767 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3767 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0878 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4167 -DE/DX = 0.0001 ! ! R18 R(14,17) 1.0868 -DE/DX = -0.0001 ! ! R19 R(15,18) 1.0868 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2753 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.065 -DE/DX = 0.0001 ! ! A3 A(6,1,8) 119.6596 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.8934 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 120.4006 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.7059 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8312 -DE/DX = 0.0001 ! ! A8 A(2,3,10) 122.3375 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 118.8312 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 118.8312 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 118.8312 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 122.3375 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.8934 -DE/DX = -0.0001 ! ! A14 A(4,5,12) 118.7059 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.4006 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2753 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.6596 -DE/DX = -0.0001 ! ! A18 A(5,6,13) 120.065 -DE/DX = 0.0001 ! ! A19 A(3,10,7) 118.7059 -DE/DX = 0.0 ! ! A20 A(3,10,15) 120.8934 -DE/DX = -0.0001 ! ! A21 A(7,10,15) 120.4006 -DE/DX = 0.0 ! ! A22 A(4,11,14) 120.8934 -DE/DX = -0.0001 ! ! A23 A(4,11,16) 118.7059 -DE/DX = 0.0 ! ! A24 A(14,11,16) 120.4006 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.2753 -DE/DX = 0.0 ! ! A26 A(11,14,17) 120.065 -DE/DX = 0.0001 ! ! A27 A(15,14,17) 119.6596 -DE/DX = -0.0001 ! ! A28 A(10,15,14) 120.2753 -DE/DX = 0.0 ! ! A29 A(10,15,18) 120.065 -DE/DX = 0.0001 ! ! A30 A(14,15,18) 119.6596 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 180.0 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 180.0 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D33 D(3,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(3,10,15,18) 180.0 -DE/DX = 0.0 ! ! D35 D(7,10,15,14) 180.0 -DE/DX = 0.0 ! ! D36 D(7,10,15,18) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) 0.0 -DE/DX = 0.0 ! ! D38 D(4,11,14,17) 180.0 -DE/DX = 0.0 ! ! D39 D(16,11,14,15) 180.0 -DE/DX = 0.0 ! ! D40 D(16,11,14,17) 0.0 -DE/DX = 0.0 ! ! D41 D(11,14,15,10) 0.0 -DE/DX = 0.0 ! ! D42 D(11,14,15,18) 180.0 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D44 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C10H8|PCUSER|21-Jun-2004|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Naphthalen e||0,1|C,-1.8303552983,0.,-1.7535339045|C,-1.8369706173,0.,-0.37689044 09|C,-0.6210739564,0.,0.358577216|C,0.6210739564,0.,-0.358577216|C,0.5 92088612,0.,-1.7793084411|C,-0.603427259,0.,-2.4619011384|H,-1.5353063 527,0.,2.3211285276|H,-2.7683204437,0.,-2.3025231909|H,-2.7778094467,0 .,0.1690500408|C,-0.592088612,0.,1.7793084411|C,1.8369706173,0.,0.3768 904409|H,1.5353063527,0.,-2.3211285276|H,-0.609883355,0.,-3.5486974254 |C,1.8303552983,0.,1.7535339045|C,0.603427259,0.,2.4619011384|H,2.7778 094467,0.,-0.1690500408|H,2.7683204437,0.,2.3025231909|H,0.609883355,0 .,3.5486974254||Version=x86-Win32-G03RevB.05|State=1-AG|HF=-385.892729 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 12 minutes 0.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 21 08:35:16 2004.