Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124462/Gau-20941.inp" -scrdir="/scratch/webmo-13362/124462/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20942. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ 14. B2 ------ 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 15 B17 16 A16 11 D15 0 O 14 B18 13 A17 12 D16 0 C 19 B19 14 A18 13 D17 0 H 20 B20 19 A19 14 D18 0 H 20 B21 19 A20 14 D19 0 H 20 B22 19 A21 14 D20 0 H 13 B23 14 A22 15 D21 0 H 12 B24 13 A23 14 D22 0 H 5 B25 6 A24 7 D23 0 H 4 B26 5 A25 6 D24 0 O 2 B27 1 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.09 B17 1.09 B18 1.5 B19 1.5 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.275 B28 1.09 B29 1.09 B30 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 109.47122 A20 109.47122 A21 109.47122 A22 120. A23 120. A24 120. A25 120. A26 120. A27 109.47122 A28 109.47122 A29 109.47122 D1 -180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 180. D9 36.59998 D10 180. D11 0. D12 0. D13 0. D14 180. D15 180. D16 -180. D17 -180. D18 -180. D19 -60. D20 60. D21 -180. D22 -180. D23 180. D24 -180. D25 -180. D26 -180. D27 -60. D28 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,29) 1.09 estimate D2E/DX2 ! ! R3 R(1,30) 1.09 estimate D2E/DX2 ! ! R4 R(1,31) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,28) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,27) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,26) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.54 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.4245 estimate D2E/DX2 ! ! R19 R(11,16) 1.4245 estimate D2E/DX2 ! ! R20 R(12,13) 1.4245 estimate D2E/DX2 ! ! R21 R(12,25) 1.09 estimate D2E/DX2 ! ! R22 R(13,14) 1.4245 estimate D2E/DX2 ! ! R23 R(13,24) 1.09 estimate D2E/DX2 ! ! R24 R(14,15) 1.4245 estimate D2E/DX2 ! ! R25 R(14,19) 1.5 estimate D2E/DX2 ! ! R26 R(15,16) 1.4245 estimate D2E/DX2 ! ! R27 R(15,18) 1.09 estimate D2E/DX2 ! ! R28 R(16,17) 1.09 estimate D2E/DX2 ! ! R29 R(19,20) 1.5 estimate D2E/DX2 ! ! R30 R(20,21) 1.09 estimate D2E/DX2 ! ! R31 R(20,22) 1.09 estimate D2E/DX2 ! ! R32 R(20,23) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,29) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.4712 estimate D2E/DX2 ! ! A4 A(29,1,30) 109.4712 estimate D2E/DX2 ! ! A5 A(29,1,31) 109.4712 estimate D2E/DX2 ! ! A6 A(30,1,31) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,28) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,28) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,27) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,27) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,26) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,26) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,16) 120.0 estimate D2E/DX2 ! ! A30 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(11,12,25) 120.0 estimate D2E/DX2 ! ! A33 A(13,12,25) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(12,13,24) 120.0 estimate D2E/DX2 ! ! A36 A(14,13,24) 120.0 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A38 A(13,14,19) 120.0 estimate D2E/DX2 ! ! A39 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A40 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A41 A(14,15,18) 120.0 estimate D2E/DX2 ! ! A42 A(16,15,18) 120.0 estimate D2E/DX2 ! ! A43 A(11,16,15) 120.0 estimate D2E/DX2 ! ! A44 A(11,16,17) 120.0 estimate D2E/DX2 ! ! A45 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A46 A(14,19,20) 120.0 estimate D2E/DX2 ! ! A47 A(19,20,21) 109.4712 estimate D2E/DX2 ! ! A48 A(19,20,22) 109.4712 estimate D2E/DX2 ! ! A49 A(19,20,23) 109.4712 estimate D2E/DX2 ! ! A50 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A51 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A52 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! D1 D(29,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(29,1,2,28) 0.0 estimate D2E/DX2 ! ! D3 D(30,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(30,1,2,28) 120.0 estimate D2E/DX2 ! ! D5 D(31,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(31,1,2,28) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(28,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(28,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,27) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,27) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,26) 180.0 estimate D2E/DX2 ! ! D21 D(27,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(27,4,5,26) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(26,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(26,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,11,12) 36.6 estimate D2E/DX2 ! ! D32 D(5,6,11,16) -143.4 estimate D2E/DX2 ! ! D33 D(7,6,11,12) -143.4 estimate D2E/DX2 ! ! D34 D(7,6,11,16) 36.6 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D38 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D39 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D40 D(6,11,12,25) 0.0 estimate D2E/DX2 ! ! D41 D(16,11,12,13) 0.0 estimate D2E/DX2 ! ! D42 D(16,11,12,25) 180.0 estimate D2E/DX2 ! ! D43 D(6,11,16,15) 180.0 estimate D2E/DX2 ! ! D44 D(6,11,16,17) 0.0 estimate D2E/DX2 ! ! D45 D(12,11,16,15) 0.0 estimate D2E/DX2 ! ! D46 D(12,11,16,17) 180.0 estimate D2E/DX2 ! ! D47 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D48 D(11,12,13,24) -180.0 estimate D2E/DX2 ! ! D49 D(25,12,13,14) -180.0 estimate D2E/DX2 ! ! D50 D(25,12,13,24) 0.0 estimate D2E/DX2 ! ! D51 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D52 D(12,13,14,19) 180.0 estimate D2E/DX2 ! ! D53 D(24,13,14,15) -180.0 estimate D2E/DX2 ! ! D54 D(24,13,14,19) 0.0 estimate D2E/DX2 ! ! D55 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D56 D(13,14,15,18) 180.0 estimate D2E/DX2 ! ! D57 D(19,14,15,16) 180.0 estimate D2E/DX2 ! ! D58 D(19,14,15,18) 0.0 estimate D2E/DX2 ! ! D59 D(13,14,19,20) 180.0 estimate D2E/DX2 ! ! D60 D(15,14,19,20) 0.0 estimate D2E/DX2 ! ! D61 D(14,15,16,11) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,17) -180.0 estimate D2E/DX2 ! ! D63 D(18,15,16,11) 180.0 estimate D2E/DX2 ! ! D64 D(18,15,16,17) 0.0 estimate D2E/DX2 ! ! D65 D(14,19,20,21) 180.0 estimate D2E/DX2 ! ! D66 D(14,19,20,22) -60.0 estimate D2E/DX2 ! ! D67 D(14,19,20,23) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 161 maximum allowed number of steps= 186. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 6 0 5.134665 0.000000 4.504500 12 6 0 5.256292 -0.735534 5.718335 13 6 0 6.489945 -0.735534 6.430585 14 6 0 7.601971 0.000000 5.929000 15 6 0 7.480344 0.735534 4.715165 16 6 0 6.246691 0.735534 4.002915 17 1 0 6.153624 1.298351 3.074111 18 1 0 8.331245 1.298351 4.331361 19 8 0 8.901009 0.000000 6.679000 20 6 0 10.071974 0.774519 6.150830 21 1 0 10.920097 0.655766 6.825133 22 1 0 10.338676 0.400811 5.162239 23 1 0 9.808048 1.829796 6.081315 24 1 0 6.583012 -1.298351 7.359389 25 1 0 4.405391 -1.298351 6.102139 26 1 0 2.567332 0.000000 5.536750 27 1 0 0.389711 0.000000 4.279500 28 8 0 -1.104182 0.000000 2.177500 29 1 0 -1.027662 0.000000 -0.363333 30 1 0 0.513831 0.889981 -0.363333 31 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 C 6.830469 5.929000 4.389000 3.878194 2.567982 12 C 7.801857 6.754858 5.248300 4.456849 3.064057 13 C 9.165851 8.159548 6.641334 5.864893 4.456849 14 C 9.640695 8.778000 7.238000 6.641334 5.248300 15 C 8.872955 8.159548 6.641334 6.267711 4.975011 16 C 7.455567 6.754858 5.248300 4.975011 3.778317 17 H 7.000211 6.473507 5.049896 5.035245 4.053559 18 H 9.479243 8.881838 7.398482 7.141980 5.909460 19 O 11.128208 10.278000 8.738000 8.120010 6.715534 20 C 11.826971 11.104246 9.576515 9.099248 7.734559 21 H 12.894223 12.149534 10.616773 10.093634 8.709501 22 H 11.562768 10.962185 9.454411 9.126284 7.814497 23 H 11.684534 10.962185 9.454411 8.981682 7.645124 24 H 9.959034 8.881838 7.398482 6.510071 5.127852 25 H 7.637361 6.473507 5.049896 4.089846 2.793651 26 H 6.103015 4.750285 3.454536 2.184034 1.090000 27 H 4.297208 2.767081 2.184034 1.090000 2.184034 28 O 2.441460 1.275000 2.441460 2.892649 4.316192 29 H 1.090000 2.163046 3.566881 4.729500 6.005072 30 H 1.090000 2.163046 2.934438 4.272757 5.305265 31 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.567982 3.778317 4.975011 5.909460 4.053559 13 C 3.878194 4.975011 6.267711 7.141980 5.035245 14 C 4.389000 5.248300 6.641334 7.398482 5.049896 15 C 3.878194 4.456849 5.864893 6.510071 4.089846 16 C 2.567982 3.064057 4.456849 5.127852 2.793651 17 H 2.767081 2.793651 4.089846 4.597109 2.320310 18 H 4.750285 5.127852 6.510071 7.037642 4.597109 19 O 5.889000 6.715534 8.120010 8.843064 6.435852 20 C 6.764896 7.394400 8.811927 9.421458 6.943524 21 H 7.788696 8.455661 9.875436 10.493237 8.010454 22 H 6.703767 7.144041 8.559207 9.067453 6.556800 23 H 6.703767 7.325010 8.710825 9.318838 6.900265 24 H 4.750285 5.909460 7.141980 8.047133 6.030038 25 H 2.767081 4.053559 5.035245 6.030038 4.540021 26 H 2.184034 3.454536 3.939000 5.029000 4.355242 27 H 3.454536 3.939000 3.454536 4.355242 5.029000 28 O 5.146350 4.906957 3.717006 4.033371 5.863663 29 H 6.333094 5.519289 4.095098 3.699023 6.152470 30 H 5.328198 4.329453 2.975699 2.401608 4.819156 31 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 C 1.424500 2.467306 2.849000 2.467306 1.424500 17 H 2.184034 3.454536 3.939000 3.454536 2.184034 18 H 3.454536 3.939000 3.454536 2.184034 1.090000 19 O 4.349000 3.840293 2.532973 1.500000 2.532973 20 C 5.261872 5.065383 3.897365 2.598076 2.962972 21 H 6.267902 5.936279 4.660218 3.499006 4.036116 22 H 5.260704 5.237476 4.208648 2.870214 2.912384 23 H 5.260704 5.237476 4.208648 2.870214 2.912384 24 H 3.454536 2.184034 1.090000 2.184034 3.454536 25 H 2.184034 1.090000 2.184034 3.454536 3.939000 26 H 2.767081 2.793651 4.089846 5.049896 5.035245 27 H 4.750285 5.127852 6.510071 7.398482 7.141980 28 O 6.658689 7.316704 8.735017 9.480024 8.981917 29 H 7.853029 8.775863 10.159368 10.680076 9.935709 30 H 6.770522 7.881620 9.193126 9.519835 8.622488 31 H 6.770522 7.713721 9.049593 9.519835 8.773012 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 2.184034 2.514500 0.000000 19 O 3.840293 4.714771 2.742582 0.000000 20 C 4.387237 5.009398 2.571965 1.500000 0.000000 21 H 5.460037 6.099373 3.651571 2.127933 1.090000 22 H 4.266195 4.762407 2.350685 2.127933 1.090000 23 H 4.266195 4.762407 2.350685 2.127933 1.090000 24 H 3.939000 5.029000 4.355242 2.742582 4.234413 25 H 3.454536 4.355242 5.029000 4.714771 6.034013 26 H 4.053559 4.540021 6.030038 6.435852 7.569453 27 H 5.909460 6.030038 8.047133 8.843064 9.891813 28 O 7.609762 7.427340 9.764841 10.971206 11.886702 29 H 8.515946 8.066759 10.550592 12.172632 12.893258 30 H 7.207888 6.617405 9.127917 10.987779 11.567443 31 H 7.387293 6.957879 9.377681 10.987779 11.686016 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 H 4.786889 4.671149 4.671149 0.000000 25 H 6.839787 6.242951 6.242951 2.514500 0.000000 26 H 8.476948 7.790680 7.488168 4.597109 2.320310 27 H 10.853539 9.996088 9.762159 7.037642 4.597109 28 O 12.907898 11.832512 11.733060 9.361124 6.887954 29 H 13.958976 12.644613 12.739476 10.920097 8.544361 30 H 12.649873 11.282678 11.348974 10.063011 7.857186 31 H 12.741811 11.345734 11.632418 9.830675 7.557337 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 O 4.976402 2.578783 0.000000 29 H 6.909050 4.854364 2.541985 0.000000 30 H 6.310303 4.728993 3.140998 1.779963 0.000000 31 H 6.310303 4.728993 3.140998 1.779963 1.779963 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.589730 -1.323627 0.287623 2 6 0 -4.852716 -0.019300 -0.068947 3 6 0 -3.313763 0.028577 -0.038442 4 6 0 -2.632025 1.235079 -0.368269 5 6 0 -1.208493 1.279366 -0.340052 6 6 0 -0.466699 0.117150 0.017994 7 6 0 -1.148437 -1.089352 0.347821 8 6 0 -2.571969 -1.133639 0.319603 9 1 0 -3.093621 -2.056831 0.571981 10 1 0 -0.580830 -1.978657 0.621790 11 6 0 1.072254 0.165027 0.048499 12 6 0 1.739550 1.342564 0.492710 13 6 0 3.163082 1.386851 0.520928 14 6 0 3.919318 0.253600 0.104934 15 6 0 3.252022 -0.923937 -0.339277 16 6 0 1.828490 -0.968223 -0.367494 17 1 0 1.317889 -1.869252 -0.707396 18 1 0 3.830679 -1.791078 -0.657587 19 8 0 5.418298 0.300234 0.134648 20 6 0 6.214616 -0.893080 -0.303394 21 1 0 7.278355 -0.673223 -0.212725 22 1 0 5.965210 -1.747288 0.326071 23 1 0 5.978939 -1.125870 -1.341838 24 1 0 3.673683 2.287879 0.860830 25 1 0 1.160892 2.209706 0.811021 26 1 0 -0.686840 2.202558 -0.592429 27 1 0 -3.199631 2.124384 -0.642239 28 8 0 -5.516659 1.020942 -0.389416 29 1 0 -6.665497 -1.165727 0.210866 30 1 0 -5.288033 -2.111698 -0.402322 31 1 0 -5.337311 -1.616649 1.306702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508278 0.1561775 0.1469213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1033.1438792426 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.44D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 8.09D-07 NBFU= 540 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.338922159 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.65473 -19.61886 -10.64877 -10.62936 -10.60030 Alpha occ. eigenvalues -- -10.58276 -10.57447 -10.57352 -10.57238 -10.56869 Alpha occ. eigenvalues -- -10.56863 -10.56697 -10.56693 -10.56609 -10.56571 Alpha occ. eigenvalues -- -10.56510 -10.54975 -1.13467 -1.13216 -0.97510 Alpha occ. eigenvalues -- -0.95277 -0.88605 -0.85753 -0.85032 -0.84473 Alpha occ. eigenvalues -- -0.82127 -0.78734 -0.71952 -0.71636 -0.69000 Alpha occ. eigenvalues -- -0.67052 -0.63723 -0.60865 -0.57687 -0.55574 Alpha occ. eigenvalues -- -0.55117 -0.53244 -0.53106 -0.52889 -0.52706 Alpha occ. eigenvalues -- -0.51651 -0.50750 -0.50029 -0.49161 -0.48619 Alpha occ. eigenvalues -- -0.48181 -0.45817 -0.45227 -0.44509 -0.43574 Alpha occ. eigenvalues -- -0.41991 -0.41637 -0.41056 -0.39651 -0.38922 Alpha occ. eigenvalues -- -0.33040 -0.32788 -0.31841 -0.31765 -0.27765 Alpha virt. eigenvalues -- -0.04452 -0.00635 -0.00032 0.00226 0.00996 Alpha virt. eigenvalues -- 0.01198 0.01803 0.02364 0.03183 0.03803 Alpha virt. eigenvalues -- 0.04106 0.04422 0.04827 0.05087 0.05629 Alpha virt. eigenvalues -- 0.05743 0.05803 0.06336 0.06882 0.07614 Alpha virt. eigenvalues -- 0.08110 0.08782 0.09072 0.09275 0.10243 Alpha virt. eigenvalues -- 0.10623 0.11068 0.11543 0.11790 0.11966 Alpha virt. eigenvalues -- 0.12956 0.13047 0.13461 0.13713 0.14514 Alpha virt. eigenvalues -- 0.14887 0.15309 0.15438 0.15834 0.15975 Alpha virt. eigenvalues -- 0.17071 0.17711 0.17973 0.18146 0.18577 Alpha virt. eigenvalues -- 0.18763 0.19220 0.19674 0.20172 0.20452 Alpha virt. eigenvalues -- 0.20672 0.20920 0.21033 0.21659 0.22201 Alpha virt. eigenvalues -- 0.22292 0.22432 0.22787 0.22842 0.23273 Alpha virt. eigenvalues -- 0.23641 0.24004 0.24358 0.24754 0.24955 Alpha virt. eigenvalues -- 0.25406 0.25513 0.26375 0.26773 0.26984 Alpha virt. eigenvalues -- 0.27198 0.27618 0.27883 0.28450 0.28625 Alpha virt. eigenvalues -- 0.29495 0.29883 0.30255 0.30805 0.31566 Alpha virt. eigenvalues -- 0.31790 0.32228 0.32634 0.33057 0.33194 Alpha virt. eigenvalues -- 0.33644 0.33848 0.35127 0.35302 0.36359 Alpha virt. eigenvalues -- 0.36615 0.37100 0.38362 0.39771 0.40290 Alpha virt. eigenvalues -- 0.41287 0.42526 0.43009 0.43836 0.44521 Alpha virt. eigenvalues -- 0.45340 0.47986 0.48173 0.49978 0.50747 Alpha virt. eigenvalues -- 0.51628 0.51951 0.52415 0.53093 0.54127 Alpha virt. eigenvalues -- 0.54642 0.54927 0.55334 0.55964 0.56682 Alpha virt. eigenvalues -- 0.56717 0.57208 0.57956 0.58808 0.59202 Alpha virt. eigenvalues -- 0.59720 0.60010 0.60539 0.62258 0.62560 Alpha virt. eigenvalues -- 0.62788 0.63264 0.63755 0.64414 0.64973 Alpha virt. eigenvalues -- 0.65195 0.65358 0.66343 0.66506 0.67214 Alpha virt. eigenvalues -- 0.67458 0.68339 0.68639 0.69355 0.69951 Alpha virt. eigenvalues -- 0.70712 0.70867 0.71368 0.71402 0.71711 Alpha virt. eigenvalues -- 0.72966 0.73023 0.73791 0.74048 0.74554 Alpha virt. eigenvalues -- 0.75183 0.75747 0.76100 0.77358 0.78109 Alpha virt. eigenvalues -- 0.78235 0.78419 0.78950 0.79924 0.81238 Alpha virt. eigenvalues -- 0.81713 0.82437 0.83474 0.84072 0.84243 Alpha virt. eigenvalues -- 0.84646 0.84962 0.85487 0.86126 0.86355 Alpha virt. eigenvalues -- 0.86807 0.87430 0.87822 0.88440 0.89137 Alpha virt. eigenvalues -- 0.91038 0.91595 0.91813 0.93023 0.93795 Alpha virt. eigenvalues -- 0.94597 0.95633 0.96528 0.98622 1.00387 Alpha virt. eigenvalues -- 1.00953 1.02317 1.03485 1.04036 1.05974 Alpha virt. eigenvalues -- 1.06143 1.07557 1.07708 1.08173 1.10482 Alpha virt. eigenvalues -- 1.11068 1.12555 1.13457 1.15041 1.15856 Alpha virt. eigenvalues -- 1.16462 1.16806 1.18312 1.18778 1.19612 Alpha virt. eigenvalues -- 1.20878 1.21206 1.22055 1.22781 1.23375 Alpha virt. eigenvalues -- 1.23621 1.24096 1.25902 1.26511 1.27718 Alpha virt. eigenvalues -- 1.28522 1.29865 1.30450 1.30927 1.32714 Alpha virt. eigenvalues -- 1.33581 1.33983 1.34847 1.35302 1.35679 Alpha virt. eigenvalues -- 1.36295 1.37353 1.37624 1.38442 1.39575 Alpha virt. eigenvalues -- 1.40667 1.41705 1.42895 1.43416 1.44185 Alpha virt. eigenvalues -- 1.45154 1.47167 1.48354 1.48885 1.50204 Alpha virt. eigenvalues -- 1.53869 1.55154 1.55999 1.56922 1.58368 Alpha virt. eigenvalues -- 1.60103 1.60692 1.64123 1.65204 1.66052 Alpha virt. eigenvalues -- 1.67450 1.68133 1.69098 1.70191 1.71417 Alpha virt. eigenvalues -- 1.73489 1.73864 1.75572 1.76662 1.77801 Alpha virt. eigenvalues -- 1.78563 1.79188 1.79539 1.80471 1.83218 Alpha virt. eigenvalues -- 1.83661 1.85216 1.87226 1.88186 1.89141 Alpha virt. eigenvalues -- 1.91634 1.93829 1.97616 1.98167 1.98654 Alpha virt. eigenvalues -- 1.99285 2.00455 2.01183 2.03244 2.12244 Alpha virt. eigenvalues -- 2.13649 2.18325 2.19651 2.20268 2.22454 Alpha virt. eigenvalues -- 2.23186 2.26185 2.26250 2.26633 2.28389 Alpha virt. eigenvalues -- 2.30730 2.34293 2.35646 2.36805 2.38705 Alpha virt. eigenvalues -- 2.38876 2.39986 2.41117 2.41367 2.44424 Alpha virt. eigenvalues -- 2.47202 2.49879 2.52505 2.56165 2.58919 Alpha virt. eigenvalues -- 2.59961 2.60132 2.63003 2.63999 2.65369 Alpha virt. eigenvalues -- 2.66162 2.70821 2.71237 2.74035 2.75716 Alpha virt. eigenvalues -- 2.76017 2.76624 2.78691 2.79008 2.79819 Alpha virt. eigenvalues -- 2.80841 2.82309 2.84146 2.85219 2.88728 Alpha virt. eigenvalues -- 2.89655 2.90442 2.91069 2.92863 2.94246 Alpha virt. eigenvalues -- 2.95144 2.95637 2.97579 2.98855 3.01806 Alpha virt. eigenvalues -- 3.02948 3.03469 3.05218 3.06455 3.08067 Alpha virt. eigenvalues -- 3.10531 3.11227 3.11994 3.13779 3.14584 Alpha virt. eigenvalues -- 3.15904 3.16313 3.16752 3.18289 3.20905 Alpha virt. eigenvalues -- 3.22332 3.23838 3.24070 3.26699 3.27881 Alpha virt. eigenvalues -- 3.29521 3.30707 3.31087 3.31933 3.33168 Alpha virt. eigenvalues -- 3.33508 3.34454 3.35598 3.36419 3.36857 Alpha virt. eigenvalues -- 3.37574 3.38167 3.39597 3.40359 3.41622 Alpha virt. eigenvalues -- 3.42188 3.43633 3.44532 3.45918 3.46933 Alpha virt. eigenvalues -- 3.47509 3.48297 3.49955 3.50476 3.51804 Alpha virt. eigenvalues -- 3.52998 3.53475 3.53594 3.54586 3.55281 Alpha virt. eigenvalues -- 3.56342 3.56514 3.58122 3.59272 3.59745 Alpha virt. eigenvalues -- 3.60071 3.60648 3.61442 3.62856 3.64812 Alpha virt. eigenvalues -- 3.65626 3.66400 3.67347 3.68440 3.69338 Alpha virt. eigenvalues -- 3.70049 3.71293 3.71698 3.73818 3.74076 Alpha virt. eigenvalues -- 3.76916 3.78733 3.79526 3.81013 3.82216 Alpha virt. eigenvalues -- 3.83704 3.86577 3.87071 3.88139 3.89960 Alpha virt. eigenvalues -- 3.92029 3.93618 3.94103 3.97025 3.97709 Alpha virt. eigenvalues -- 3.99615 4.01346 4.01537 4.06812 4.08116 Alpha virt. eigenvalues -- 4.09182 4.11743 4.12053 4.13574 4.15131 Alpha virt. eigenvalues -- 4.19649 4.21223 4.21479 4.28947 4.30329 Alpha virt. eigenvalues -- 4.35631 4.45565 4.46896 4.48178 4.58113 Alpha virt. eigenvalues -- 4.60901 4.73507 4.74339 4.75413 4.98346 Alpha virt. eigenvalues -- 5.14497 5.16885 5.17811 5.18090 5.45455 Alpha virt. eigenvalues -- 5.45563 5.71299 5.99478 6.82001 6.87134 Alpha virt. eigenvalues -- 6.94564 7.00054 7.02272 7.04445 7.24110 Alpha virt. eigenvalues -- 7.24732 7.36876 7.47357 23.72478 23.82226 Alpha virt. eigenvalues -- 23.91060 23.94825 23.99551 24.00799 24.02724 Alpha virt. eigenvalues -- 24.04328 24.08135 24.12038 24.13481 24.14361 Alpha virt. eigenvalues -- 24.17079 24.20806 24.24171 50.12377 50.12466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.965904 -0.546989 0.290730 -0.126192 -0.044762 -0.007566 2 C -0.546989 6.678805 -1.192244 -0.174117 0.009478 -0.003419 3 C 0.290730 -1.192244 7.138178 0.646351 -0.470792 -0.452414 4 C -0.126192 -0.174117 0.646351 7.624836 -0.140797 -0.820477 5 C -0.044762 0.009478 -0.470792 -0.140797 7.578961 0.737195 6 C -0.007566 -0.003419 -0.452414 -0.820477 0.737195 6.238167 7 C -0.036529 0.201479 -0.600193 -1.052359 -0.425319 0.711125 8 C -0.031839 0.639283 0.105378 -0.606216 -1.117330 -0.688414 9 H -0.004985 -0.003296 -0.007719 0.005309 0.003109 0.025108 10 H 0.000240 -0.000695 0.000281 -0.000480 -0.010068 -0.031424 11 C -0.001532 0.024449 -0.197022 0.203134 -0.250355 -0.268267 12 C -0.000371 -0.005369 0.053480 -0.003846 0.265316 0.233032 13 C -0.000635 0.002053 0.002120 -0.104804 0.167684 0.070104 14 C 0.000211 -0.000732 0.005085 0.041189 -0.032115 -0.097639 15 C -0.001849 0.009236 0.057216 -0.133941 0.130700 0.594877 16 C 0.002098 -0.009552 -0.058570 0.237726 -0.330230 -1.093035 17 H -0.000041 0.000091 -0.000469 -0.004146 0.000468 0.027346 18 H 0.000000 0.000001 -0.000002 -0.000080 0.000412 0.001935 19 O 0.000000 0.000001 0.000020 0.000025 -0.000343 -0.000110 20 C -0.000001 0.000009 0.000263 -0.000062 0.000432 0.007032 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000051 22 H 0.000000 0.000000 -0.000003 0.000002 -0.000039 -0.000135 23 H 0.000000 0.000000 0.000000 0.000004 0.000046 -0.000048 24 H 0.000000 -0.000001 0.000052 -0.000397 -0.000044 0.005350 25 H -0.000013 -0.000211 -0.001290 -0.006256 0.015909 0.006989 26 H -0.000127 0.000715 0.004016 -0.030158 0.402608 -0.033774 27 H 0.003403 -0.013806 -0.007026 0.381887 -0.025895 0.018741 28 O -0.047355 0.263268 0.002513 0.046605 0.039932 0.017357 29 H 0.425806 -0.055346 -0.001761 -0.002189 -0.000090 0.000746 30 H 0.374209 0.001388 -0.019927 0.005961 0.003018 0.001145 31 H 0.384986 -0.021491 0.010645 0.013852 0.000946 -0.000942 7 8 9 10 11 12 1 C -0.036529 -0.031839 -0.004985 0.000240 -0.001532 -0.000371 2 C 0.201479 0.639283 -0.003296 -0.000695 0.024449 -0.005369 3 C -0.600193 0.105378 -0.007719 0.000281 -0.197022 0.053480 4 C -1.052359 -0.606216 0.005309 -0.000480 0.203134 -0.003846 5 C -0.425319 -1.117330 0.003109 -0.010068 -0.250355 0.265316 6 C 0.711125 -0.688414 0.025108 -0.031424 -0.268267 0.233032 7 C 7.414544 0.142149 -0.022258 0.384982 -0.279967 -0.192365 8 C 0.142149 7.820142 0.339127 -0.020800 0.066663 0.251142 9 H -0.022258 0.339127 0.529047 -0.003147 -0.002493 -0.000374 10 H 0.384982 -0.020800 -0.003147 0.518365 0.005437 -0.011733 11 C -0.279967 0.066663 -0.002493 0.005437 7.063798 -0.737159 12 C -0.192365 0.251142 -0.000374 -0.011733 -0.737159 9.137350 13 C -0.010734 -0.108434 0.000067 -0.001146 0.143613 -0.993165 14 C 0.010466 0.054048 -0.000068 0.000264 -0.962790 0.377165 15 C 0.086804 -0.291588 -0.000084 -0.012379 -0.424709 -0.966007 16 C 0.441833 0.169514 -0.000067 0.042472 0.594208 -1.341214 17 H 0.015019 -0.011440 0.000039 0.001125 -0.001279 -0.004468 18 H -0.000944 -0.000250 0.000000 0.000047 0.038033 0.003535 19 O -0.000035 0.000168 0.000000 0.000000 -0.050138 0.035019 20 C -0.000888 -0.000152 0.000000 -0.000024 -0.022407 0.030763 21 H -0.000007 -0.000001 0.000000 0.000000 0.000978 -0.001086 22 H 0.000151 0.000000 0.000000 0.000000 0.001296 0.000063 23 H -0.000082 0.000010 0.000000 0.000000 -0.004362 -0.001903 24 H 0.000258 0.000007 0.000000 0.000001 0.005041 -0.038691 25 H -0.002394 -0.004729 0.000001 0.000089 -0.000338 0.345960 26 H -0.008245 -0.004490 0.000068 -0.000274 0.002013 0.020445 27 H -0.005035 -0.005445 -0.000231 0.000052 -0.000750 -0.000334 28 O -0.008989 -0.085864 0.000287 0.000012 -0.000883 -0.000475 29 H 0.002847 0.012059 0.000288 -0.000001 -0.000013 -0.000002 30 H 0.016175 -0.018053 -0.001408 0.000023 -0.000304 -0.000032 31 H -0.020258 -0.003578 -0.001315 -0.000012 0.000352 0.000005 13 14 15 16 17 18 1 C -0.000635 0.000211 -0.001849 0.002098 -0.000041 0.000000 2 C 0.002053 -0.000732 0.009236 -0.009552 0.000091 0.000001 3 C 0.002120 0.005085 0.057216 -0.058570 -0.000469 -0.000002 4 C -0.104804 0.041189 -0.133941 0.237726 -0.004146 -0.000080 5 C 0.167684 -0.032115 0.130700 -0.330230 0.000468 0.000412 6 C 0.070104 -0.097639 0.594877 -1.093035 0.027346 0.001935 7 C -0.010734 0.010466 0.086804 0.441833 0.015019 -0.000944 8 C -0.108434 0.054048 -0.291588 0.169514 -0.011440 -0.000250 9 H 0.000067 -0.000068 -0.000084 -0.000067 0.000039 0.000000 10 H -0.001146 0.000264 -0.012379 0.042472 0.001125 0.000047 11 C 0.143613 -0.962790 -0.424709 0.594208 -0.001279 0.038033 12 C -0.993165 0.377165 -0.966007 -1.341214 -0.004468 0.003535 13 C 9.981724 -0.215775 -1.107599 -1.306877 -0.002916 -0.024396 14 C -0.215775 6.921766 -0.390546 0.097188 -0.023619 -0.089670 15 C -1.107599 -0.390546 10.481172 -2.919817 0.026491 0.425433 16 C -1.306877 0.097188 -2.919817 12.183606 0.321175 -0.013934 17 H -0.002916 -0.023619 0.026491 0.321175 0.519277 -0.003429 18 H -0.024396 -0.089670 0.425433 -0.013934 -0.003429 0.536848 19 O -0.609390 0.578115 0.036906 0.032659 -0.000259 -0.008281 20 C 0.066194 -0.023798 -0.095132 -0.115521 0.000274 0.005180 21 H 0.007005 0.014705 0.000260 0.002968 -0.000001 0.000205 22 H -0.011450 -0.036629 0.021285 0.016451 0.000049 -0.001444 23 H -0.008082 -0.028285 0.019876 0.013179 0.000004 -0.001140 24 H 0.330694 0.015113 0.048899 -0.022860 0.000062 -0.000139 25 H 0.012002 -0.014885 -0.004349 -0.003668 -0.000310 0.000065 26 H 0.001210 -0.000201 -0.002382 -0.007288 0.000086 0.000001 27 H -0.000098 -0.000025 -0.000087 0.000198 0.000000 0.000000 28 O -0.000048 0.000001 -0.000054 0.000409 0.000000 0.000000 29 H 0.000000 0.000000 0.000001 0.000003 0.000000 0.000000 30 H -0.000001 -0.000001 0.000067 0.000368 0.000000 0.000000 31 H 0.000004 0.000000 -0.000037 -0.000221 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000009 0.000000 0.000000 0.000000 -0.000001 3 C 0.000020 0.000263 0.000000 -0.000003 0.000000 0.000052 4 C 0.000025 -0.000062 0.000000 0.000002 0.000004 -0.000397 5 C -0.000343 0.000432 0.000001 -0.000039 0.000046 -0.000044 6 C -0.000110 0.007032 -0.000051 -0.000135 -0.000048 0.005350 7 C -0.000035 -0.000888 -0.000007 0.000151 -0.000082 0.000258 8 C 0.000168 -0.000152 -0.000001 0.000000 0.000010 0.000007 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 -0.000024 0.000000 0.000000 0.000000 0.000001 11 C -0.050138 -0.022407 0.000978 0.001296 -0.004362 0.005041 12 C 0.035019 0.030763 -0.001086 0.000063 -0.001903 -0.038691 13 C -0.609390 0.066194 0.007005 -0.011450 -0.008082 0.330694 14 C 0.578115 -0.023798 0.014705 -0.036629 -0.028285 0.015113 15 C 0.036906 -0.095132 0.000260 0.021285 0.019876 0.048899 16 C 0.032659 -0.115521 0.002968 0.016451 0.013179 -0.022860 17 H -0.000259 0.000274 -0.000001 0.000049 0.000004 0.000062 18 H -0.008281 0.005180 0.000205 -0.001444 -0.001140 -0.000139 19 O 8.282908 0.147963 -0.041895 -0.029444 -0.029486 0.002403 20 C 0.147963 5.031678 0.398986 0.413690 0.414252 0.000997 21 H -0.041895 0.398986 0.491346 -0.023941 -0.023930 -0.000043 22 H -0.029444 0.413690 -0.023941 0.533059 -0.045214 0.000053 23 H -0.029486 0.414252 -0.023930 -0.045214 0.532123 0.000049 24 H 0.002403 0.000997 -0.000043 0.000053 0.000049 0.511993 25 H -0.000238 0.000023 0.000000 -0.000001 0.000000 -0.003878 26 H 0.000002 -0.000002 0.000000 0.000000 0.000000 0.000045 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000013 -0.000127 0.003403 -0.047355 0.425806 0.374209 2 C -0.000211 0.000715 -0.013806 0.263268 -0.055346 0.001388 3 C -0.001290 0.004016 -0.007026 0.002513 -0.001761 -0.019927 4 C -0.006256 -0.030158 0.381887 0.046605 -0.002189 0.005961 5 C 0.015909 0.402608 -0.025895 0.039932 -0.000090 0.003018 6 C 0.006989 -0.033774 0.018741 0.017357 0.000746 0.001145 7 C -0.002394 -0.008245 -0.005035 -0.008989 0.002847 0.016175 8 C -0.004729 -0.004490 -0.005445 -0.085864 0.012059 -0.018053 9 H 0.000001 0.000068 -0.000231 0.000287 0.000288 -0.001408 10 H 0.000089 -0.000274 0.000052 0.000012 -0.000001 0.000023 11 C -0.000338 0.002013 -0.000750 -0.000883 -0.000013 -0.000304 12 C 0.345960 0.020445 -0.000334 -0.000475 -0.000002 -0.000032 13 C 0.012002 0.001210 -0.000098 -0.000048 0.000000 -0.000001 14 C -0.014885 -0.000201 -0.000025 0.000001 0.000000 -0.000001 15 C -0.004349 -0.002382 -0.000087 -0.000054 0.000001 0.000067 16 C -0.003668 -0.007288 0.000198 0.000409 0.000003 0.000368 17 H -0.000310 0.000086 0.000000 0.000000 0.000000 0.000000 18 H 0.000065 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000238 0.000002 0.000000 0.000000 0.000000 0.000000 20 C 0.000023 -0.000002 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.003878 0.000045 0.000000 0.000000 0.000000 0.000000 25 H 0.515010 0.001235 0.000040 -0.000001 0.000000 0.000000 26 H 0.001235 0.514933 -0.003094 0.000139 0.000000 0.000000 27 H 0.000040 -0.003094 0.480411 0.004748 -0.000008 0.000012 28 O -0.000001 0.000139 0.004748 8.194814 0.000989 0.001862 29 H 0.000000 0.000000 -0.000008 0.000989 0.462985 -0.019032 30 H 0.000000 0.000000 0.000012 0.001862 -0.019032 0.506270 31 H 0.000000 -0.000001 0.000009 0.001943 -0.018922 -0.030838 31 1 C 0.384986 2 C -0.021491 3 C 0.010645 4 C 0.013852 5 C 0.000946 6 C -0.000942 7 C -0.020258 8 C -0.003578 9 H -0.001315 10 H -0.000012 11 C 0.000352 12 C 0.000005 13 C 0.000004 14 C 0.000000 15 C -0.000037 16 C -0.000221 17 H 0.000000 18 H 0.000000 19 O 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H -0.000001 27 H 0.000009 28 O 0.001943 29 H -0.018922 30 H -0.030838 31 H 0.505404 Mulliken charges: 1 1 C -0.596799 2 C 0.197013 3 C 0.693102 4 C -0.000363 5 C -0.508039 6 C 0.801465 7 C -0.761233 8 C -0.601066 9 H 0.144995 10 H 0.138795 11 C 1.055752 12 C -0.454679 13 C -0.278924 14 C -0.198541 15 C 0.411337 16 C -0.933200 17 H 0.140870 18 H 0.132014 19 O -0.346571 20 C -0.259750 21 H 0.174500 22 H 0.162203 23 H 0.162991 24 H 0.145036 25 H 0.145239 26 H 0.142521 27 H 0.172331 28 O -0.431208 29 H 0.191641 30 H 0.179100 31 H 0.179468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046590 2 C 0.197013 3 C 0.693102 4 C 0.171968 5 C -0.365518 6 C 0.801465 7 C -0.622439 8 C -0.456071 11 C 1.055752 12 C -0.309440 13 C -0.133887 14 C -0.198541 15 C 0.543351 16 C -0.792331 19 O -0.346571 20 C 0.239944 28 O -0.431208 Electronic spatial extent (au): = 7005.6117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8293 Y= -3.7071 Z= 0.2735 Tot= 4.6714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.2549 YY= -90.9378 ZZ= -105.0746 XY= 5.6871 XZ= -7.7642 YZ= 1.5760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4991 YY= 9.8179 ZZ= -4.3188 XY= 5.6871 XZ= -7.7642 YZ= 1.5760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 180.1580 YYY= 3.8507 ZZZ= -1.5775 XYY= 13.1671 XXY= -141.4365 XXZ= 5.2024 XZZ= -0.9408 YZZ= -0.9995 YYZ= 1.8453 XYZ= 9.4092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8334.0989 YYYY= -727.9026 ZZZZ= -207.5576 XXXY= 118.7384 XXXZ= -274.9921 YYYX= 4.7156 YYYZ= 4.5306 ZZZX= -5.0066 ZZZY= -1.0286 XXYY= -1492.9616 XXZZ= -1466.3468 YYZZ= -161.6406 XXYZ= 41.3024 YYXZ= 7.7389 ZZXY= -1.7603 N-N= 1.033143879243D+03 E-N=-3.764712478384D+03 KE= 7.256577696011D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001332456 0.000036745 0.019144786 2 6 -0.058285844 -0.000018362 0.043377235 3 6 -0.000719029 -0.000007623 -0.004955626 4 6 0.025622274 -0.000591510 -0.005894126 5 6 -0.009043366 -0.001703278 -0.030043900 6 6 0.009426417 0.000014494 0.003658463 7 6 -0.027047879 0.001556942 0.008231952 8 6 0.005118972 0.000703230 0.027896157 9 1 0.000969017 -0.000229291 0.005613085 10 1 -0.004716814 -0.001328093 0.002910232 11 6 -0.008483477 0.000989888 -0.006639000 12 6 0.029225225 0.017633881 -0.007160253 13 6 0.002359358 0.010183626 -0.013742279 14 6 0.038282462 0.012971763 0.001880737 15 6 -0.018131661 -0.012449956 0.008229537 16 6 0.006009487 -0.017013598 0.026409105 17 1 0.000647736 -0.001704872 0.005386682 18 1 -0.005352152 -0.002870719 0.001825410 19 8 -0.029740053 0.007957537 -0.029596664 20 6 -0.040888047 -0.014593262 -0.000944881 21 1 -0.008414645 -0.005752358 0.004064681 22 1 0.000181215 -0.001011646 -0.000369148 23 1 -0.000465047 0.000716242 0.000770177 24 1 0.001415226 0.003224273 -0.004683256 25 1 0.005484720 0.001759076 -0.001734900 26 1 -0.000088022 0.001278597 -0.005576983 27 1 0.003338761 0.000259060 -0.005320175 28 8 0.079532873 0.000030020 -0.043849225 29 1 0.001550286 0.000005350 0.003498878 30 1 0.001775054 -0.000489625 -0.001197094 31 1 0.001769411 0.000443465 -0.001189606 ------------------------------------------------------------------- Cartesian Forces: Max 0.079532873 RMS 0.016812855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090798386 RMS 0.015167398 Search for a local minimum. Step number 1 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01255 0.01291 0.01337 0.01517 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.07243 Eigenvalues --- 0.07243 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22978 Eigenvalues --- 0.22978 0.24000 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.38761 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-7.33246536D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.09272918 RMS(Int)= 0.00043110 Iteration 2 RMS(Cart)= 0.00055121 RMS(Int)= 0.00003366 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00003365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02027 0.00000 -0.04148 -0.04148 2.86870 R2 2.05980 -0.00263 0.00000 -0.00457 -0.00457 2.05523 R3 2.05980 0.00083 0.00000 0.00145 0.00145 2.06125 R4 2.05980 0.00087 0.00000 0.00151 0.00151 2.06131 R5 2.91018 -0.03155 0.00000 -0.06454 -0.06454 2.84564 R6 2.40940 -0.09080 0.00000 -0.08124 -0.08124 2.32816 R7 2.69191 -0.03117 0.00000 -0.04667 -0.04667 2.64525 R8 2.69191 -0.02835 0.00000 -0.04239 -0.04238 2.64953 R9 2.69191 -0.03589 0.00000 -0.05366 -0.05366 2.63826 R10 2.05980 -0.00555 0.00000 -0.00966 -0.00966 2.05014 R11 2.69191 -0.02583 0.00000 -0.03851 -0.03851 2.65340 R12 2.05980 -0.00558 0.00000 -0.00970 -0.00970 2.05010 R13 2.69191 -0.02834 0.00000 -0.04218 -0.04219 2.64973 R14 2.91018 -0.03229 0.00000 -0.06606 -0.06606 2.84412 R15 2.69191 -0.03406 0.00000 -0.05078 -0.05078 2.64113 R16 2.05980 -0.00554 0.00000 -0.00964 -0.00964 2.05016 R17 2.05980 -0.00561 0.00000 -0.00977 -0.00977 2.05003 R18 2.69191 -0.02729 0.00000 -0.04059 -0.04061 2.65130 R19 2.69191 -0.02958 0.00000 -0.04388 -0.04391 2.64801 R20 2.69191 -0.03549 0.00000 -0.05312 -0.05311 2.63880 R21 2.05980 -0.00580 0.00000 -0.01010 -0.01010 2.04970 R22 2.69191 -0.03920 0.00000 -0.05881 -0.05878 2.63313 R23 2.05980 -0.00554 0.00000 -0.00964 -0.00964 2.05017 R24 2.69191 -0.03396 0.00000 -0.05086 -0.05083 2.64108 R25 2.83459 -0.08174 0.00000 -0.15098 -0.15098 2.68361 R26 2.69191 -0.03341 0.00000 -0.04976 -0.04976 2.64215 R27 2.05980 -0.00630 0.00000 -0.01096 -0.01096 2.04884 R28 2.05980 -0.00552 0.00000 -0.00961 -0.00961 2.05019 R29 2.83459 -0.05058 0.00000 -0.09342 -0.09342 2.74116 R30 2.05980 -0.00341 0.00000 -0.00593 -0.00593 2.05387 R31 2.05980 0.00073 0.00000 0.00126 0.00126 2.06107 R32 2.05980 0.00077 0.00000 0.00133 0.00133 2.06113 A1 1.91063 -0.00425 0.00000 -0.01306 -0.01304 1.89759 A2 1.91063 0.00170 0.00000 0.00518 0.00519 1.91582 A3 1.91063 0.00166 0.00000 0.00507 0.00508 1.91571 A4 1.91063 0.00149 0.00000 0.00501 0.00502 1.91566 A5 1.91063 0.00149 0.00000 0.00498 0.00500 1.91563 A6 1.91063 -0.00209 0.00000 -0.00719 -0.00720 1.90343 A7 2.09440 -0.00208 0.00000 -0.00471 -0.00471 2.08968 A8 2.09440 0.00320 0.00000 0.00726 0.00726 2.10166 A9 2.09440 -0.00112 0.00000 -0.00255 -0.00255 2.09184 A10 2.09440 -0.00612 0.00000 -0.01366 -0.01366 2.08073 A11 2.09440 0.00650 0.00000 0.01495 0.01495 2.10934 A12 2.09440 -0.00038 0.00000 -0.00129 -0.00129 2.09311 A13 2.09440 0.00010 0.00000 -0.00027 -0.00026 2.09414 A14 2.09440 -0.00307 0.00000 -0.00937 -0.00937 2.08502 A15 2.09440 0.00297 0.00000 0.00963 0.00963 2.10402 A16 2.09440 0.00220 0.00000 0.00533 0.00533 2.09973 A17 2.09440 -0.00119 0.00000 -0.00295 -0.00295 2.09144 A18 2.09440 -0.00101 0.00000 -0.00239 -0.00239 2.09200 A19 2.09440 -0.00337 0.00000 -0.00748 -0.00748 2.08691 A20 2.09440 0.00193 0.00000 0.00429 0.00429 2.09869 A21 2.09440 0.00144 0.00000 0.00318 0.00319 2.09758 A22 2.09440 0.00094 0.00000 0.00254 0.00253 2.09693 A23 2.09440 -0.00063 0.00000 -0.00179 -0.00179 2.09260 A24 2.09440 -0.00030 0.00000 -0.00075 -0.00075 2.09364 A25 2.09440 0.00051 0.00000 0.00116 0.00116 2.09555 A26 2.09440 0.00074 0.00000 0.00255 0.00255 2.09694 A27 2.09440 -0.00125 0.00000 -0.00371 -0.00371 2.09069 A28 2.09440 0.00228 0.00000 0.00478 0.00481 2.09920 A29 2.09440 0.00249 0.00000 0.00526 0.00529 2.09968 A30 2.09440 -0.00478 0.00000 -0.01004 -0.01009 2.08430 A31 2.09440 0.00389 0.00000 0.00989 0.00986 2.10426 A32 2.09440 -0.00078 0.00000 -0.00127 -0.00126 2.09314 A33 2.09440 -0.00312 0.00000 -0.00862 -0.00862 2.08578 A34 2.09440 -0.00455 0.00000 -0.01199 -0.01196 2.08244 A35 2.09440 0.00425 0.00000 0.01219 0.01217 2.10656 A36 2.09440 0.00031 0.00000 -0.00020 -0.00021 2.09418 A37 2.09440 0.00761 0.00000 0.01669 0.01674 2.11114 A38 2.09440 -0.01845 0.00000 -0.04157 -0.04160 2.05280 A39 2.09440 0.01084 0.00000 0.02488 0.02486 2.11925 A40 2.09440 -0.00401 0.00000 -0.00996 -0.00994 2.08446 A41 2.09440 0.00269 0.00000 0.00713 0.00712 2.10151 A42 2.09440 0.00132 0.00000 0.00283 0.00282 2.09722 A43 2.09440 0.00183 0.00000 0.00542 0.00539 2.09978 A44 2.09440 -0.00033 0.00000 -0.00088 -0.00087 2.09353 A45 2.09440 -0.00150 0.00000 -0.00454 -0.00453 2.08986 A46 2.09440 -0.03090 0.00000 -0.07009 -0.07009 2.02430 A47 1.91063 -0.01679 0.00000 -0.05496 -0.05511 1.85552 A48 1.91063 0.00252 0.00000 0.00902 0.00885 1.91949 A49 1.91063 0.00245 0.00000 0.00876 0.00860 1.91923 A50 1.91063 0.00468 0.00000 0.01256 0.01241 1.92304 A51 1.91063 0.00467 0.00000 0.01249 0.01233 1.92297 A52 1.91063 0.00248 0.00000 0.01213 0.01195 1.92259 D1 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D2 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D3 -1.04720 0.00026 0.00000 0.00137 0.00136 -1.04583 D4 2.09440 0.00026 0.00000 0.00135 0.00134 2.09573 D5 1.04720 -0.00024 0.00000 -0.00116 -0.00115 1.04605 D6 -2.09440 -0.00024 0.00000 -0.00118 -0.00117 -2.09557 D7 3.14159 0.00003 0.00000 0.00027 0.00027 -3.14132 D8 0.00000 0.00003 0.00000 0.00027 0.00027 0.00027 D9 0.00000 0.00003 0.00000 0.00029 0.00030 0.00030 D10 3.14159 0.00003 0.00000 0.00030 0.00030 -3.14130 D11 3.14159 0.00001 0.00000 0.00008 0.00007 -3.14152 D12 0.00000 -0.00027 0.00000 -0.00216 -0.00215 -0.00215 D13 0.00000 0.00001 0.00000 0.00007 0.00007 0.00007 D14 3.14159 -0.00027 0.00000 -0.00217 -0.00215 3.13944 D15 -3.14159 0.00001 0.00000 0.00011 0.00011 -3.14148 D16 0.00000 -0.00027 0.00000 -0.00217 -0.00217 -0.00217 D17 0.00000 0.00001 0.00000 0.00011 0.00012 0.00012 D18 3.14159 -0.00027 0.00000 -0.00217 -0.00217 3.13942 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00065 0.00000 -0.00526 -0.00526 3.13634 D21 3.14159 0.00028 0.00000 0.00224 0.00225 -3.13935 D22 0.00000 -0.00037 0.00000 -0.00302 -0.00301 -0.00301 D23 0.00000 -0.00003 0.00000 -0.00025 -0.00025 -0.00025 D24 3.14159 -0.00003 0.00000 -0.00027 -0.00028 3.14132 D25 3.14159 0.00062 0.00000 0.00500 0.00501 -3.13659 D26 0.00000 0.00062 0.00000 0.00498 0.00498 0.00498 D27 0.00000 0.00005 0.00000 0.00044 0.00043 0.00044 D28 3.14159 0.00066 0.00000 0.00535 0.00535 -3.13624 D29 -3.14159 0.00006 0.00000 0.00046 0.00046 -3.14113 D30 0.00000 0.00067 0.00000 0.00538 0.00537 0.00537 D31 0.63879 0.00051 0.00000 0.00493 0.00493 0.64372 D32 -2.50280 0.00053 0.00000 0.00509 0.00509 -2.49771 D33 -2.50280 0.00050 0.00000 0.00490 0.00490 -2.49790 D34 0.63879 0.00052 0.00000 0.00507 0.00507 0.64386 D35 0.00000 -0.00005 0.00000 -0.00037 -0.00037 -0.00037 D36 3.14159 0.00024 0.00000 0.00191 0.00191 -3.13968 D37 3.14159 -0.00066 0.00000 -0.00528 -0.00529 3.13631 D38 0.00000 -0.00037 0.00000 -0.00300 -0.00301 -0.00301 D39 3.14159 -0.00005 0.00000 -0.00044 -0.00044 3.14115 D40 0.00000 0.00059 0.00000 0.00478 0.00479 0.00479 D41 0.00000 -0.00007 0.00000 -0.00060 -0.00061 -0.00061 D42 3.14159 0.00057 0.00000 0.00461 0.00462 -3.13697 D43 3.14159 -0.00008 0.00000 -0.00067 -0.00067 3.14092 D44 0.00000 0.00061 0.00000 0.00495 0.00495 0.00495 D45 0.00000 -0.00006 0.00000 -0.00050 -0.00051 -0.00051 D46 3.14159 0.00063 0.00000 0.00512 0.00512 -3.13648 D47 0.00000 0.00014 0.00000 0.00112 0.00112 0.00112 D48 -3.14159 0.00031 0.00000 0.00249 0.00250 -3.13909 D49 -3.14159 -0.00051 0.00000 -0.00410 -0.00409 3.13750 D50 0.00000 -0.00034 0.00000 -0.00272 -0.00271 -0.00271 D51 0.00000 -0.00007 0.00000 -0.00053 -0.00053 -0.00053 D52 3.14159 -0.00009 0.00000 -0.00069 -0.00069 3.14091 D53 -3.14159 -0.00024 0.00000 -0.00190 -0.00190 3.13970 D54 0.00000 -0.00026 0.00000 -0.00206 -0.00206 -0.00206 D55 0.00000 -0.00007 0.00000 -0.00058 -0.00057 -0.00057 D56 3.14159 -0.00025 0.00000 -0.00205 -0.00205 3.13954 D57 3.14159 -0.00005 0.00000 -0.00042 -0.00041 3.14119 D58 0.00000 -0.00023 0.00000 -0.00189 -0.00189 -0.00189 D59 3.14159 0.00013 0.00000 0.00126 0.00126 -3.14033 D60 0.00000 0.00011 0.00000 0.00110 0.00110 0.00110 D61 0.00000 0.00014 0.00000 0.00109 0.00109 0.00109 D62 -3.14159 -0.00056 0.00000 -0.00453 -0.00452 3.13707 D63 3.14159 0.00032 0.00000 0.00257 0.00257 -3.13902 D64 0.00000 -0.00038 0.00000 -0.00305 -0.00305 -0.00305 D65 3.14159 0.00002 0.00000 0.00029 0.00029 -3.14130 D66 -1.04720 -0.00299 0.00000 -0.01246 -0.01248 -1.05967 D67 1.04720 0.00309 0.00000 0.01328 0.01329 1.06049 Item Value Threshold Converged? Maximum Force 0.090798 0.000450 NO RMS Force 0.015167 0.000300 NO Maximum Displacement 0.411230 0.001800 NO RMS Displacement 0.092653 0.001200 NO Predicted change in Energy=-3.738714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078127 -0.000932 0.083686 2 6 0 0.093307 0.003659 1.601656 3 6 0 1.408344 0.004680 2.335310 4 6 0 1.409819 0.008596 3.735108 5 6 0 2.619795 0.009682 4.431575 6 6 0 3.838612 0.006857 3.734416 7 6 0 3.833762 0.002630 2.332256 8 6 0 2.622736 0.001767 1.634562 9 1 0 2.625752 -0.003308 0.549749 10 1 0 4.772388 -0.004596 1.788261 11 6 0 5.142224 0.008391 4.486580 12 6 0 5.270119 -0.715257 5.681742 13 6 0 6.476940 -0.718483 6.384228 14 6 0 7.557625 0.007153 5.887119 15 6 0 7.449461 0.734696 4.698731 16 6 0 6.238609 0.732537 3.999656 17 1 0 6.147786 1.298972 3.078819 18 1 0 8.295520 1.297750 4.321056 19 8 0 8.767131 -0.020622 6.630774 20 6 0 9.868250 0.747967 6.082195 21 1 0 10.702484 0.617411 6.766501 22 1 0 10.130167 0.370110 5.093163 23 1 0 9.593004 1.801607 6.021221 24 1 0 6.578910 -1.279166 7.307400 25 1 0 4.428034 -1.282127 6.063879 26 1 0 2.618026 0.017666 5.516409 27 1 0 0.465802 0.012867 4.269708 28 8 0 -0.962852 0.006579 2.235983 29 1 0 -0.955335 -0.000952 -0.255122 30 1 0 0.589679 0.885721 -0.293050 31 1 0 0.587897 -0.890964 -0.287554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518052 0.000000 3 C 2.615209 1.505846 0.000000 4 C 3.886692 2.506960 1.399804 0.000000 5 C 5.036300 3.793629 2.421149 1.396105 0.000000 6 C 5.241101 4.309987 2.804230 2.428795 1.404121 7 C 4.377313 3.811139 2.425420 2.800630 2.425057 8 C 2.979977 2.529645 1.402072 2.425595 2.797025 9 H 2.589906 2.742232 2.161105 3.409567 3.881852 10 H 4.994164 4.682808 3.408246 3.885519 3.408954 11 C 6.710488 5.815013 4.309273 3.807304 2.523029 12 C 7.668459 6.630485 5.160448 4.383522 3.018720 13 C 9.008691 8.009073 6.527432 5.763870 4.384136 14 C 9.466931 8.607047 7.101339 6.513576 5.147891 15 C 8.727907 8.014942 6.527923 6.158983 4.891083 16 C 7.336507 6.636747 5.160551 4.889917 3.715493 17 H 6.892121 6.365262 4.968934 4.954202 3.992360 18 H 9.336350 8.737626 7.283434 7.029804 5.821099 19 O 10.879501 10.026358 8.520763 7.906693 6.528947 20 C 11.506062 10.778624 9.282329 8.809117 7.470590 21 H 12.566596 11.815539 10.314646 9.793550 8.435110 22 H 11.237262 10.633131 9.154753 8.832864 7.548066 23 H 11.359417 10.630589 9.154428 8.683647 7.373169 24 H 9.801842 8.732938 7.287297 6.413977 5.060246 25 H 7.505055 6.352522 4.967557 4.024768 2.757338 26 H 5.997159 4.658294 3.403365 2.152413 1.084866 27 H 4.203958 2.693945 2.151825 1.084889 2.160069 28 O 2.390831 1.232011 2.373277 2.806590 4.201903 29 H 1.087582 2.132439 3.506757 4.638532 5.894641 30 H 1.090766 2.148099 2.890454 4.203336 5.216406 31 H 1.090799 2.148042 2.890454 4.203162 5.216315 6 7 8 9 10 6 C 0.000000 7 C 1.402175 0.000000 8 C 2.426472 1.397626 0.000000 9 H 3.407820 2.153289 1.084829 0.000000 10 H 2.158607 1.084897 2.155148 2.478297 0.000000 11 C 1.505044 2.520560 3.805505 4.672409 2.723578 12 C 2.522447 3.714504 4.889010 5.816949 3.988981 13 C 3.808989 4.891306 6.158975 7.027394 4.953589 14 C 4.297114 5.148226 6.514399 7.267118 4.955636 15 C 3.807608 4.382854 5.763990 6.405222 4.022948 16 C 2.521299 3.016004 4.382035 5.049362 2.753804 17 H 2.726105 2.755462 4.024251 4.527345 2.292717 18 H 4.677027 5.053707 6.409157 6.932660 4.530300 19 O 5.716638 6.543389 7.919357 8.642668 6.277592 20 C 6.512898 7.143712 8.534384 9.144733 6.706119 21 H 7.528549 8.198770 9.591566 10.211116 7.767613 22 H 6.446845 6.884938 8.274002 8.780564 6.306234 23 H 6.446986 7.072033 8.430114 9.040870 6.664733 24 H 4.682873 5.825023 7.033718 7.932283 5.945498 25 H 2.726774 3.991086 4.952406 5.940473 4.475664 26 H 2.159965 3.408382 3.881882 4.966711 4.305910 27 H 3.415029 3.885483 3.405361 4.301598 4.970369 28 O 5.029847 4.797582 3.635681 3.965043 5.752700 29 H 6.236858 5.443343 4.046419 3.670423 6.081302 30 H 5.248662 4.265695 2.937752 2.376189 4.756004 31 H 5.248759 4.265859 2.938039 2.375261 4.754432 11 12 13 14 15 11 C 0.000000 12 C 1.403009 0.000000 13 C 2.431230 1.396393 0.000000 14 C 2.792073 2.407642 1.393393 0.000000 15 C 2.428141 2.796105 2.428667 1.397599 0.000000 16 C 1.401265 2.421465 2.801507 2.414229 1.398168 17 H 2.158366 3.406262 3.886411 3.397498 2.153342 18 H 3.410736 3.880298 3.410148 2.159325 1.084198 19 O 4.211693 3.689482 2.406818 1.420105 2.457549 20 C 5.042646 4.841921 3.707113 2.434306 2.786519 21 H 6.040317 5.697657 4.448142 3.322027 3.856370 22 H 5.037694 5.014431 4.024668 2.716630 2.733987 23 H 5.037875 5.013700 4.023988 2.716766 2.735335 24 H 3.417439 2.161872 1.084901 2.151673 3.408614 25 H 2.159484 1.084655 2.149031 3.389370 3.880750 26 H 2.726208 2.756466 4.023212 4.953501 4.952322 27 H 4.681450 5.060184 6.414035 7.273927 7.033960 28 O 6.506700 7.158508 8.548927 9.269807 8.795584 29 H 7.724251 8.632083 9.991723 10.497508 9.783784 30 H 6.658847 7.756790 9.045405 9.355140 8.485122 31 H 6.659061 7.588582 8.900744 9.354695 8.636369 16 17 18 19 20 16 C 0.000000 17 H 1.084913 0.000000 18 H 2.157232 2.481112 0.000000 19 O 3.726051 4.606374 2.700985 0.000000 20 C 4.184675 4.813078 2.424325 1.450562 0.000000 21 H 5.253082 5.899898 3.498076 2.042326 1.086861 22 H 4.058490 4.558479 2.196040 2.091599 1.090669 23 H 4.059754 4.558497 2.197248 2.091444 1.090705 24 H 3.886377 4.971273 4.301801 2.613440 4.053412 25 H 3.405594 4.304671 4.964942 4.554178 5.806683 26 H 3.990013 4.476918 5.941500 6.249382 7.308844 27 H 5.823758 5.946194 7.934611 8.630633 9.603724 28 O 7.449738 7.276114 9.577688 10.676493 11.517629 29 H 8.390111 7.953571 10.402228 11.913954 12.564730 30 H 7.096562 6.514049 8.991092 10.753210 11.258535 31 H 7.276433 6.858619 9.243225 10.748053 11.374742 21 22 23 24 25 21 H 0.000000 22 H 1.785711 0.000000 23 H 1.785695 1.788580 0.000000 24 H 4.570934 4.498265 4.497797 0.000000 25 H 6.593227 6.015522 6.015659 2.484477 0.000000 26 H 8.202492 7.532305 7.217174 4.536301 2.294626 27 H 10.554104 9.705960 9.464312 6.947447 4.538209 28 O 12.529117 11.460834 11.356771 9.178812 6.736111 29 H 13.623153 12.313821 12.406013 10.751298 8.399514 30 H 12.336048 10.968047 11.034887 9.915869 7.735830 31 H 12.423355 11.027119 11.320006 9.681233 7.432385 26 27 28 29 30 26 H 0.000000 27 H 2.487239 0.000000 28 O 4.856337 2.485383 0.000000 29 H 6.788213 4.742774 2.491128 0.000000 30 H 6.214301 4.647148 3.095037 1.781767 0.000000 31 H 6.215547 4.647629 3.094939 1.781779 1.776694 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.491874 -1.273029 0.283191 2 6 0 -4.749775 0.003584 -0.068994 3 6 0 -3.244481 0.025953 -0.034913 4 6 0 -2.571143 1.208969 -0.361320 5 6 0 -1.175822 1.247646 -0.335045 6 6 0 -0.441829 0.103836 0.017811 7 6 0 -1.119269 -1.079557 0.344538 8 6 0 -2.516093 -1.118857 0.318169 9 1 0 -3.034323 -2.036996 0.573733 10 1 0 -0.557556 -1.965034 0.622768 11 6 0 1.062346 0.146929 0.045355 12 6 0 1.728995 1.300632 0.484651 13 6 0 3.124326 1.347033 0.513190 14 6 0 3.852559 0.233734 0.098719 15 6 0 3.206566 -0.924292 -0.342816 16 6 0 1.809195 -0.964481 -0.367595 17 1 0 1.302564 -1.859345 -0.713397 18 1 0 3.782084 -1.784750 -0.665114 19 8 0 5.269355 0.320553 0.141759 20 6 0 5.991939 -0.857497 -0.298923 21 1 0 7.048459 -0.621720 -0.201764 22 1 0 5.736811 -1.709166 0.332844 23 1 0 5.749282 -1.075548 -1.339696 24 1 0 3.642006 2.237210 0.854660 25 1 0 1.159002 2.164114 0.810204 26 1 0 -0.656411 2.164430 -0.593215 27 1 0 -3.142171 2.089765 -0.635382 28 8 0 -5.371299 1.020183 -0.382181 29 1 0 -6.560704 -1.089592 0.200815 30 1 0 -5.200630 -2.070081 -0.402123 31 1 0 -5.246707 -1.572790 1.302935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0264144 0.1638250 0.1540794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1055.9642558843 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.11D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.52D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000654 -0.000118 0.000893 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.376049479 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347207 0.000043613 0.007468741 2 6 -0.026690277 0.000055395 0.020313931 3 6 -0.001101962 -0.000034339 -0.006719364 4 6 0.010506104 -0.000462241 0.001326625 5 6 -0.005845970 -0.001446169 -0.011195451 6 6 0.010008486 -0.000021571 0.005030311 7 6 -0.010959483 0.001362897 0.001151150 8 6 0.003140442 0.000575170 0.010539343 9 1 0.000641826 -0.000168689 0.001803721 10 1 -0.001351120 -0.001138050 0.000973711 11 6 -0.009540803 0.001076853 -0.007255230 12 6 0.012316472 0.006246708 0.000266079 13 6 -0.005893832 0.000865712 -0.004272242 14 6 0.034174261 0.005929052 0.010594737 15 6 -0.007405560 -0.002807759 -0.000370826 16 6 0.002613536 -0.007534933 0.010261706 17 1 0.000062095 0.000069718 0.001934908 18 1 -0.004122387 -0.001137602 -0.000189211 19 8 -0.018456125 0.007572216 -0.022454617 20 6 -0.019132054 -0.011831050 0.007274560 21 1 -0.001553384 -0.001015389 0.000626232 22 1 0.001628414 0.000239346 -0.000336367 23 1 0.001337034 0.001000222 0.000171682 24 1 0.001534411 0.001414461 -0.001702479 25 1 0.001467641 -0.000009585 -0.000915741 26 1 0.000237731 0.001059677 -0.001632989 27 1 0.000703726 0.000191471 -0.002510601 28 8 0.029375136 -0.000055178 -0.018269209 29 1 0.000578124 0.000008338 0.000934439 30 1 0.001036780 -0.000672322 -0.001439475 31 1 0.001037944 0.000624027 -0.001408076 ------------------------------------------------------------------- Cartesian Forces: Max 0.034174261 RMS 0.008381988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038443992 RMS 0.005752086 Search for a local minimum. Step number 2 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.71D-02 DEPred=-3.74D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0411D-01 Trust test= 9.93D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.00369 0.01253 0.01286 0.01335 0.01522 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.07207 Eigenvalues --- 0.07298 0.09915 0.10318 0.15877 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16210 0.21936 0.22001 0.22527 Eigenvalues --- 0.22974 0.23114 0.24008 0.24310 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25599 Eigenvalues --- 0.28454 0.28519 0.29272 0.31719 0.32410 Eigenvalues --- 0.34795 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34890 0.38291 Eigenvalues --- 0.38299 0.38675 0.38716 0.41668 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.48334 0.72890 RFO step: Lambda=-5.96405788D-03 EMin= 2.36819762D-03 Quartic linear search produced a step of 0.43425. Iteration 1 RMS(Cart)= 0.07062978 RMS(Int)= 0.00225693 Iteration 2 RMS(Cart)= 0.00380791 RMS(Int)= 0.00004713 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00004675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86870 -0.00559 -0.01801 0.00332 -0.01469 2.85401 R2 2.05523 -0.00084 -0.00198 -0.00021 -0.00220 2.05303 R3 2.06125 0.00043 0.00063 0.00075 0.00138 2.06262 R4 2.06131 0.00045 0.00066 0.00078 0.00144 2.06275 R5 2.84564 -0.00806 -0.02803 0.00835 -0.01968 2.82596 R6 2.32816 -0.03459 -0.03528 -0.01888 -0.05416 2.27401 R7 2.64525 -0.00786 -0.02027 0.00411 -0.01616 2.62908 R8 2.64953 -0.00818 -0.01841 0.00024 -0.01817 2.63136 R9 2.63826 -0.01170 -0.02330 -0.00420 -0.02750 2.61075 R10 2.05014 -0.00185 -0.00419 -0.00075 -0.00495 2.04519 R11 2.65340 -0.00656 -0.01672 0.00326 -0.01345 2.63995 R12 2.05010 -0.00162 -0.00421 0.00018 -0.00403 2.04607 R13 2.64973 -0.00751 -0.01832 0.00252 -0.01580 2.63393 R14 2.84412 -0.01268 -0.02869 -0.01328 -0.04197 2.80215 R15 2.64113 -0.01067 -0.02205 -0.00256 -0.02461 2.61652 R16 2.05016 -0.00165 -0.00419 0.00003 -0.00416 2.04600 R17 2.05003 -0.00180 -0.00424 -0.00050 -0.00474 2.04529 R18 2.65130 -0.00733 -0.01764 0.00154 -0.01609 2.63521 R19 2.64801 -0.00899 -0.01907 -0.00168 -0.02075 2.62726 R20 2.63880 -0.01186 -0.02307 -0.00529 -0.02836 2.61044 R21 2.04970 -0.00146 -0.00439 0.00112 -0.00326 2.04644 R22 2.63313 -0.00699 -0.02553 0.01539 -0.01014 2.62299 R23 2.05017 -0.00204 -0.00418 -0.00154 -0.00572 2.04444 R24 2.64108 -0.00663 -0.02208 0.01157 -0.01050 2.63058 R25 2.68361 -0.03844 -0.06556 -0.05950 -0.12506 2.55855 R26 2.64215 -0.00895 -0.02161 0.00274 -0.01886 2.62329 R27 2.04884 -0.00374 -0.00476 -0.00750 -0.01226 2.03657 R28 2.05019 -0.00161 -0.00417 0.00018 -0.00400 2.04619 R29 2.74116 -0.02251 -0.04057 -0.03127 -0.07184 2.66933 R30 2.05387 -0.00068 -0.00258 0.00139 -0.00119 2.05268 R31 2.06107 0.00062 0.00055 0.00162 0.00217 2.06323 R32 2.06113 0.00062 0.00058 0.00158 0.00216 2.06329 A1 1.89759 -0.00138 -0.00566 0.00174 -0.00392 1.89367 A2 1.91582 0.00175 0.00225 0.00952 0.01176 1.92758 A3 1.91571 0.00166 0.00220 0.00884 0.01103 1.92674 A4 1.91566 0.00007 0.00218 -0.00272 -0.00053 1.91513 A5 1.91563 0.00009 0.00217 -0.00270 -0.00052 1.91511 A6 1.90343 -0.00217 -0.00313 -0.01457 -0.01773 1.88571 A7 2.08968 -0.00286 -0.00205 -0.01232 -0.01436 2.07532 A8 2.10166 0.00081 0.00315 -0.00115 0.00201 2.10367 A9 2.09184 0.00205 -0.00111 0.01346 0.01236 2.10420 A10 2.08073 -0.00228 -0.00593 -0.00165 -0.00759 2.07315 A11 2.10934 0.00486 0.00649 0.01600 0.02249 2.13183 A12 2.09311 -0.00258 -0.00056 -0.01434 -0.01490 2.07821 A13 2.09414 0.00131 -0.00011 0.00755 0.00744 2.10158 A14 2.08502 -0.00254 -0.00407 -0.01101 -0.01509 2.06994 A15 2.10402 0.00123 0.00418 0.00345 0.00762 2.11165 A16 2.09973 0.00194 0.00232 0.00721 0.00951 2.10924 A17 2.09144 -0.00073 -0.00128 -0.00128 -0.00261 2.08883 A18 2.09200 -0.00121 -0.00104 -0.00599 -0.00708 2.08492 A19 2.08691 -0.00373 -0.00325 -0.01546 -0.01868 2.06823 A20 2.09869 0.00193 0.00187 0.00767 0.00952 2.10821 A21 2.09758 0.00180 0.00138 0.00779 0.00916 2.10674 A22 2.09693 0.00174 0.00110 0.00840 0.00949 2.10642 A23 2.09260 -0.00104 -0.00078 -0.00517 -0.00600 2.08660 A24 2.09364 -0.00071 -0.00033 -0.00329 -0.00367 2.08997 A25 2.09555 0.00133 0.00050 0.00664 0.00715 2.10270 A26 2.09694 0.00000 0.00111 -0.00059 0.00050 2.09745 A27 2.09069 -0.00132 -0.00161 -0.00606 -0.00768 2.08301 A28 2.09920 0.00218 0.00209 0.00946 0.01154 2.11074 A29 2.09968 0.00235 0.00230 0.01004 0.01233 2.11201 A30 2.08430 -0.00453 -0.00438 -0.01950 -0.02387 2.06043 A31 2.10426 0.00265 0.00428 0.00652 0.01076 2.11502 A32 2.09314 -0.00122 -0.00055 -0.00587 -0.00646 2.08667 A33 2.08578 -0.00143 -0.00374 -0.00071 -0.00449 2.08128 A34 2.08244 0.00143 -0.00519 0.01804 0.01285 2.09528 A35 2.10656 0.00108 0.00528 0.00064 0.00592 2.11248 A36 2.09418 -0.00252 -0.00009 -0.01868 -0.01877 2.07541 A37 2.11114 -0.00265 0.00727 -0.02763 -0.02034 2.09079 A38 2.05280 -0.01164 -0.01806 -0.03283 -0.05090 2.00190 A39 2.11925 0.01430 0.01079 0.06045 0.07124 2.19049 A40 2.08446 -0.00064 -0.00432 0.00439 0.00009 2.08455 A41 2.10151 0.00244 0.00309 0.01406 0.01714 2.11865 A42 2.09722 -0.00180 0.00122 -0.01845 -0.01724 2.07998 A43 2.09978 0.00373 0.00234 0.01818 0.02049 2.12027 A44 2.09353 -0.00161 -0.00038 -0.00863 -0.00906 2.08446 A45 2.08986 -0.00213 -0.00197 -0.00962 -0.01163 2.07823 A46 2.02430 0.00454 -0.03044 0.08011 0.04967 2.07397 A47 1.85552 -0.00410 -0.02393 0.01460 -0.00939 1.84613 A48 1.91949 0.00250 0.00385 0.01452 0.01816 1.93765 A49 1.91923 0.00249 0.00373 0.01467 0.01820 1.93743 A50 1.92304 -0.00035 0.00539 -0.01709 -0.01176 1.91128 A51 1.92297 -0.00033 0.00536 -0.01676 -0.01146 1.91150 A52 1.92259 -0.00029 0.00519 -0.00902 -0.00415 1.91844 D1 -3.14153 0.00000 0.00003 -0.00017 -0.00014 3.14151 D2 0.00003 0.00000 0.00001 0.00105 0.00106 0.00110 D3 -1.04583 0.00029 0.00059 0.00330 0.00387 -1.04196 D4 2.09573 0.00029 0.00058 0.00451 0.00507 2.10081 D5 1.04605 -0.00027 -0.00050 -0.00324 -0.00372 1.04233 D6 -2.09557 -0.00026 -0.00051 -0.00202 -0.00252 -2.09808 D7 -3.14132 0.00005 0.00012 0.00588 0.00600 -3.13532 D8 0.00027 0.00005 0.00012 0.00545 0.00557 0.00584 D9 0.00030 0.00005 0.00013 0.00467 0.00480 0.00510 D10 -3.14130 0.00004 0.00013 0.00424 0.00436 -3.13693 D11 -3.14152 -0.00002 0.00003 -0.00127 -0.00125 3.14042 D12 -0.00215 -0.00022 -0.00094 -0.00553 -0.00643 -0.00859 D13 0.00007 -0.00001 0.00003 -0.00085 -0.00082 -0.00075 D14 3.13944 -0.00022 -0.00094 -0.00511 -0.00601 3.13343 D15 -3.14148 0.00001 0.00005 0.00031 0.00037 -3.14110 D16 -0.00217 -0.00022 -0.00094 -0.00471 -0.00566 -0.00783 D17 0.00012 0.00001 0.00005 -0.00012 -0.00006 0.00005 D18 3.13942 -0.00022 -0.00094 -0.00514 -0.00610 3.13332 D19 0.00000 0.00002 0.00000 0.00133 0.00133 0.00133 D20 3.13634 -0.00053 -0.00228 -0.01231 -0.01461 3.12172 D21 -3.13935 0.00024 0.00098 0.00565 0.00668 -3.13267 D22 -0.00301 -0.00032 -0.00131 -0.00798 -0.00927 -0.01228 D23 -0.00025 -0.00003 -0.00011 -0.00083 -0.00093 -0.00118 D24 3.14132 -0.00003 -0.00012 -0.00079 -0.00090 3.14041 D25 -3.13659 0.00053 0.00217 0.01280 0.01497 -3.12162 D26 0.00498 0.00052 0.00216 0.01284 0.01499 0.01997 D27 0.00044 0.00002 0.00019 -0.00014 0.00004 0.00047 D28 -3.13624 0.00057 0.00232 0.01433 0.01663 -3.11961 D29 -3.14113 0.00003 0.00020 -0.00019 0.00001 -3.14112 D30 0.00537 0.00057 0.00233 0.01429 0.01661 0.02198 D31 0.64372 0.00051 0.00214 0.03856 0.04070 0.68442 D32 -2.49771 0.00052 0.00221 0.03879 0.04100 -2.45671 D33 -2.49790 0.00051 0.00213 0.03860 0.04072 -2.45718 D34 0.64386 0.00052 0.00220 0.03883 0.04103 0.68488 D35 -0.00037 -0.00001 -0.00016 0.00062 0.00045 0.00008 D36 -3.13968 0.00021 0.00083 0.00561 0.00643 -3.13326 D37 3.13631 -0.00056 -0.00230 -0.01388 -0.01618 3.12012 D38 -0.00301 -0.00034 -0.00131 -0.00889 -0.01021 -0.01322 D39 3.14115 -0.00009 -0.00019 -0.00341 -0.00360 3.13755 D40 0.00479 0.00048 0.00208 0.01100 0.01309 0.01788 D41 -0.00061 -0.00010 -0.00026 -0.00364 -0.00389 -0.00450 D42 -3.13697 0.00047 0.00201 0.01077 0.01280 -3.12417 D43 3.14092 -0.00006 -0.00029 -0.00123 -0.00153 3.13939 D44 0.00495 0.00054 0.00215 0.01360 0.01576 0.02071 D45 -0.00051 -0.00005 -0.00022 -0.00100 -0.00124 -0.00174 D46 -3.13648 0.00055 0.00222 0.01382 0.01605 -3.12042 D47 0.00112 0.00015 0.00049 0.00466 0.00516 0.00628 D48 -3.13909 0.00028 0.00109 0.00758 0.00871 -3.13038 D49 3.13750 -0.00042 -0.00178 -0.00970 -0.01148 3.12602 D50 -0.00271 -0.00028 -0.00118 -0.00678 -0.00793 -0.01064 D51 -0.00053 -0.00005 -0.00023 -0.00104 -0.00125 -0.00178 D52 3.14091 -0.00006 -0.00030 -0.00113 -0.00141 3.13950 D53 3.13970 -0.00018 -0.00082 -0.00393 -0.00471 3.13499 D54 -0.00206 -0.00019 -0.00089 -0.00402 -0.00487 -0.00692 D55 -0.00057 -0.00009 -0.00025 -0.00353 -0.00374 -0.00431 D56 3.13954 -0.00023 -0.00089 -0.00618 -0.00708 3.13245 D57 3.14119 -0.00008 -0.00018 -0.00343 -0.00355 3.13763 D58 -0.00189 -0.00022 -0.00082 -0.00608 -0.00690 -0.00878 D59 -3.14033 0.00007 0.00055 -0.00067 -0.00012 -3.14045 D60 0.00110 0.00006 0.00048 -0.00077 -0.00030 0.00080 D61 0.00109 0.00014 0.00047 0.00455 0.00503 0.00612 D62 3.13707 -0.00045 -0.00196 -0.01024 -0.01219 3.12488 D63 -3.13902 0.00028 0.00112 0.00717 0.00827 -3.13075 D64 -0.00305 -0.00032 -0.00132 -0.00762 -0.00895 -0.01199 D65 -3.14130 0.00003 0.00013 0.00066 0.00079 -3.14051 D66 -1.05967 -0.00142 -0.00542 -0.00342 -0.00904 -1.06871 D67 1.06049 0.00146 0.00577 0.00427 0.01024 1.07073 Item Value Threshold Converged? Maximum Force 0.038444 0.000450 NO RMS Force 0.005752 0.000300 NO Maximum Displacement 0.282925 0.001800 NO RMS Displacement 0.070296 0.001200 NO Predicted change in Energy=-8.317204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060611 -0.038669 0.128092 2 6 0 0.089099 0.000421 1.637596 3 6 0 1.411572 0.008086 2.335686 4 6 0 1.434747 0.036472 3.726454 5 6 0 2.637675 0.042956 4.405870 6 6 0 3.851229 0.022841 3.714137 7 6 0 3.822242 -0.005405 2.320909 8 6 0 2.617127 -0.012758 1.639167 9 1 0 2.619891 -0.042696 0.557263 10 1 0 4.752424 -0.041990 1.768049 11 6 0 5.141608 0.031331 4.444652 12 6 0 5.305152 -0.701910 5.619480 13 6 0 6.506425 -0.701411 6.301518 14 6 0 7.576174 0.043462 5.824627 15 6 0 7.434870 0.787503 4.656632 16 6 0 6.223288 0.770433 3.979254 17 1 0 6.114867 1.363647 3.079926 18 1 0 8.245757 1.381476 4.267900 19 8 0 8.698749 -0.032271 6.577755 20 6 0 9.840908 0.693529 6.172815 21 1 0 10.604125 0.481992 6.916219 22 1 0 10.186769 0.363718 5.191149 23 1 0 9.636903 1.765990 6.154333 24 1 0 6.633886 -1.279308 7.207187 25 1 0 4.483643 -1.299170 5.995165 26 1 0 2.642121 0.083816 5.487821 27 1 0 0.493370 0.060296 4.259886 28 8 0 -0.935674 0.023769 2.267956 29 1 0 -0.975955 -0.038981 -0.197231 30 1 0 0.576341 0.829826 -0.285546 31 1 0 0.562178 -0.936104 -0.238707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510278 0.000000 3 C 2.588581 1.495434 0.000000 4 C 3.852545 2.485034 1.391251 0.000000 5 C 4.994728 3.763030 2.406285 1.381552 0.000000 6 C 5.218456 4.297225 2.802190 2.416552 1.397001 7 C 4.354241 3.795169 2.410753 2.770820 2.398458 8 C 2.969813 2.528063 1.392457 2.399419 2.767340 9 H 2.595017 2.752069 2.150674 3.384465 3.849601 10 H 4.970169 4.665342 3.389102 3.853374 3.381935 11 C 6.667392 5.779997 4.285026 3.775798 2.504260 12 C 7.622364 6.599687 5.142700 4.371360 3.023757 13 C 8.949800 7.964094 6.495285 5.735620 4.372045 14 C 9.430851 8.578425 7.083522 6.489954 5.138253 15 C 8.693096 7.980879 6.501876 6.118067 4.861101 16 C 7.311954 6.610942 5.141508 4.851055 3.683455 17 H 6.879958 6.344177 4.951002 4.907434 3.948825 18 H 9.281779 8.680834 7.233653 6.963624 5.767257 19 O 10.780335 9.926345 8.432066 7.803869 6.438894 20 C 11.520807 10.777123 9.286931 8.779519 7.445260 21 H 12.550515 11.775463 10.281483 9.718568 8.364145 22 H 11.328527 10.710866 9.234945 8.879769 7.596602 23 H 11.457649 10.708814 9.237335 8.727038 7.417220 24 H 9.739647 8.688630 7.256823 6.393577 5.056230 25 H 7.454838 6.323714 4.953617 4.028245 2.781143 26 H 5.950285 4.620510 3.384663 2.135979 1.082731 27 H 4.155574 2.653945 2.132690 1.082270 2.149339 28 O 2.361249 1.203353 2.348275 2.783212 4.164117 29 H 1.086419 2.121905 3.481116 4.605701 5.852655 30 H 1.091493 2.150301 2.871189 4.178806 5.184366 31 H 1.091559 2.149743 2.870621 4.174899 5.180574 6 7 8 9 10 6 C 0.000000 7 C 1.393815 0.000000 8 C 2.414492 1.384604 0.000000 9 H 3.389150 2.134827 1.082322 0.000000 10 H 2.145604 1.082697 2.139383 2.452285 0.000000 11 C 1.482836 2.500472 3.774347 4.634257 2.705743 12 C 2.503895 3.683030 4.852144 5.768122 3.946457 13 C 3.777452 4.851237 6.110514 6.966743 4.905476 14 C 4.281333 5.135215 6.489483 7.233070 4.943349 15 C 3.783581 4.374401 5.740745 6.377937 4.028335 16 C 2.501169 3.019446 4.369644 5.035442 2.777211 17 H 2.706297 2.776065 4.025476 4.533926 2.356499 18 H 4.632971 5.028091 6.366757 6.888212 4.525360 19 O 5.630435 6.473159 7.834294 8.555639 6.221483 20 C 6.509315 7.179835 8.557793 9.177121 6.770201 21 H 7.487707 8.206605 9.585624 10.220548 7.811569 22 H 6.514355 6.991547 8.370053 8.882326 6.435395 23 H 6.516683 7.186324 8.533928 9.156255 6.809289 24 H 4.651900 5.779609 6.981500 7.865295 5.886857 25 H 2.711227 3.951131 4.910545 5.884138 4.418287 26 H 2.147468 3.380825 3.849947 4.932231 4.278541 27 H 3.402126 3.852965 3.373996 4.271079 4.935510 28 O 5.000587 4.758300 3.608200 3.946255 5.710402 29 H 6.213238 5.418935 4.035255 3.674151 6.056126 30 H 5.231977 4.245833 2.929041 2.376493 4.734658 31 H 5.230908 4.248041 2.932881 2.380321 4.731244 11 12 13 14 15 11 C 0.000000 12 C 1.394492 0.000000 13 C 2.418177 1.381387 0.000000 14 C 2.798498 2.399001 1.388029 0.000000 15 C 2.424001 2.771484 2.405103 1.392041 0.000000 16 C 1.390287 2.387699 2.763946 2.400873 1.388187 17 H 2.141209 3.372165 3.846613 3.378120 2.135498 18 H 3.389672 3.848951 3.391061 2.159172 1.077708 19 O 4.148184 3.589319 2.308753 1.353925 2.441339 20 C 5.050591 4.777710 3.616794 2.381773 2.845463 21 H 6.012555 5.582317 4.309228 3.248440 3.904260 22 H 5.110908 5.014899 3.989028 2.705376 2.835181 23 H 5.112702 5.014047 3.988687 2.705996 2.837163 24 H 3.402392 2.149358 1.081873 2.132861 3.379144 25 H 2.146448 1.082929 2.131388 3.375721 3.854298 26 H 2.708947 2.779646 4.026354 4.945700 4.914925 27 H 4.651999 5.057934 6.395724 7.253607 6.990755 28 O 6.455340 7.120901 8.495901 9.225066 8.738138 29 H 7.679623 8.586379 9.932701 10.459851 9.746027 30 H 6.622238 7.718627 8.994442 9.324712 8.453776 31 H 6.621251 7.541154 8.841023 9.323074 8.612146 16 17 18 19 20 16 C 0.000000 17 H 1.082797 0.000000 18 H 2.132386 2.439732 0.000000 19 O 3.677560 4.567258 2.745782 0.000000 20 C 4.231406 4.888600 2.578077 1.412547 0.000000 21 H 5.282110 5.970586 3.658492 2.002368 1.086230 22 H 4.164527 4.694412 2.378181 2.072121 1.091816 23 H 4.168317 4.692398 2.375241 2.071995 1.091848 24 H 3.845722 4.928375 4.279873 2.492979 3.904740 25 H 3.372464 4.272014 4.931816 4.439771 5.718627 26 H 3.946134 4.415415 5.879870 6.155013 7.256962 27 H 5.780572 5.890013 7.864165 8.526977 9.562256 28 O 7.398431 7.222513 9.494304 10.554602 11.481777 29 H 8.362253 7.936427 10.343842 11.811028 12.574521 30 H 7.076727 6.502817 8.936338 10.668722 11.294300 31 H 7.263032 6.865459 9.204242 10.652927 11.395532 21 22 23 24 25 21 H 0.000000 22 H 1.778775 0.000000 23 H 1.778943 1.787859 0.000000 24 H 4.353117 4.403057 4.404594 0.000000 25 H 6.440588 5.994771 5.998052 2.468388 0.000000 26 H 8.098911 7.555665 7.225021 4.555054 2.358230 27 H 10.462375 9.742756 9.492235 6.941690 4.558686 28 O 12.449227 11.505188 11.398186 9.131936 6.709042 29 H 13.600398 12.401742 12.499322 10.689878 8.351110 30 H 12.350824 11.071213 11.155368 9.863233 7.697205 31 H 12.411472 11.126797 11.424662 9.613780 7.373660 26 27 28 29 30 26 H 0.000000 27 H 2.474976 0.000000 28 O 4.813704 2.451792 0.000000 29 H 6.739834 4.694109 2.466314 0.000000 30 H 6.177034 4.610859 3.075108 1.781081 0.000000 31 H 6.177340 4.608133 3.073805 1.781124 1.766608 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.479405 -1.221750 0.299604 2 6 0 -4.731467 0.037131 -0.070189 3 6 0 -3.236521 0.026994 -0.033354 4 6 0 -2.550318 1.190293 -0.367177 5 6 0 -1.169273 1.218946 -0.343103 6 6 0 -0.435331 0.085123 0.013807 7 6 0 -1.127808 -1.077662 0.347165 8 6 0 -2.511908 -1.107064 0.324117 9 1 0 -3.027679 -2.019362 0.594511 10 1 0 -0.576649 -1.960302 0.646168 11 6 0 1.046971 0.116897 0.037772 12 6 0 1.732532 1.237006 0.506783 13 6 0 3.113215 1.270241 0.535786 14 6 0 3.844351 0.179338 0.086350 15 6 0 3.181872 -0.947969 -0.391225 16 6 0 1.793920 -0.968121 -0.406865 17 1 0 1.284710 -1.841737 -0.794099 18 1 0 3.723851 -1.805896 -0.754096 19 8 0 5.187887 0.329157 0.161034 20 6 0 6.016477 -0.728428 -0.275130 21 1 0 7.036237 -0.387147 -0.121788 22 1 0 5.841712 -1.631183 0.313558 23 1 0 5.857559 -0.938729 -1.334682 24 1 0 3.642585 2.136486 0.909732 25 1 0 1.174900 2.089558 0.874123 26 1 0 -0.646856 2.125081 -0.622938 27 1 0 -3.120940 2.064936 -0.651252 28 8 0 -5.328956 1.032146 -0.388010 29 1 0 -6.544912 -1.026875 0.215800 30 1 0 -5.201010 -2.040225 -0.366694 31 1 0 -5.238795 -1.520883 1.321430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070052 0.1651125 0.1558798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1064.3759062561 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.10D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.21D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004583 0.000194 0.000145 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382483040 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597438 0.000073740 -0.000363516 2 6 0.005228018 -0.000168217 -0.003649989 3 6 0.000327293 -0.000073721 -0.002817032 4 6 -0.000107830 -0.000121228 0.001798859 5 6 -0.000798939 -0.000426831 0.000727074 6 6 0.003236925 0.000082652 0.001693259 7 6 0.000238931 0.000403647 -0.000866685 8 6 -0.000535160 0.000176884 -0.000453112 9 1 0.000319047 -0.000002639 -0.000371442 10 1 0.000402053 -0.000320864 -0.000108213 11 6 -0.003027546 0.001180879 -0.003452523 12 6 0.001152991 -0.001128495 0.003126612 13 6 -0.008009313 -0.002373263 -0.000792989 14 6 0.002644923 0.000959421 0.000255193 15 6 0.001236999 -0.000773460 0.001352249 16 6 -0.000360633 -0.000799989 0.000137495 17 1 0.000225320 0.000640209 -0.000230397 18 1 0.002632005 0.001197498 -0.000073358 19 8 0.003570123 0.000652492 0.001095989 20 6 -0.002571023 -0.000823074 -0.000311640 21 1 0.000631168 0.000301057 -0.000009758 22 1 0.000220828 0.000282392 -0.001221917 23 1 -0.000061081 0.001014078 -0.000604085 24 1 0.000767956 0.000101614 0.000156546 25 1 -0.000319013 -0.000457548 0.000044452 26 1 0.000221830 0.000291229 0.000447700 27 1 -0.000460999 -0.000004872 -0.000087041 28 8 -0.008003732 0.000190045 0.005465049 29 1 -0.000123531 0.000004267 -0.000083895 30 1 0.000356212 -0.000257059 -0.000418826 31 1 0.000368738 0.000179155 -0.000384056 ------------------------------------------------------------------- Cartesian Forces: Max 0.008009313 RMS 0.001847702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009686952 RMS 0.001618825 Search for a local minimum. Step number 3 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.43D-03 DEPred=-8.32D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2784D-01 Trust test= 7.74D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00369 Eigenvalues --- 0.00369 0.01243 0.01274 0.01328 0.01515 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.01766 0.01770 0.07103 Eigenvalues --- 0.07252 0.09737 0.10315 0.15775 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.16203 0.21892 0.22001 0.22911 Eigenvalues --- 0.22963 0.23123 0.24007 0.24815 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25441 0.28173 Eigenvalues --- 0.28423 0.28563 0.29556 0.31293 0.32402 Eigenvalues --- 0.34800 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34861 0.35087 0.38200 Eigenvalues --- 0.38245 0.38687 0.38769 0.41400 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41890 Eigenvalues --- 0.51057 0.77474 RFO step: Lambda=-8.25140620D-04 EMin= 2.36821275D-03 Quartic linear search produced a step of -0.11905. Iteration 1 RMS(Cart)= 0.04028086 RMS(Int)= 0.00057850 Iteration 2 RMS(Cart)= 0.00109776 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85401 0.00121 0.00175 0.00112 0.00286 2.85688 R2 2.05303 0.00015 0.00026 0.00002 0.00028 2.05331 R3 2.06262 0.00012 -0.00016 0.00050 0.00034 2.06296 R4 2.06275 0.00015 -0.00017 0.00060 0.00043 2.06318 R5 2.82596 0.00113 0.00234 -0.00013 0.00222 2.82818 R6 2.27401 0.00969 0.00645 0.00407 0.01051 2.28452 R7 2.62908 0.00234 0.00192 0.00240 0.00432 2.63340 R8 2.63136 0.00092 0.00216 -0.00088 0.00128 2.63264 R9 2.61075 0.00104 0.00327 -0.00198 0.00129 2.61205 R10 2.04519 0.00036 0.00059 0.00013 0.00072 2.04591 R11 2.63995 0.00151 0.00160 0.00106 0.00266 2.64261 R12 2.04607 0.00046 0.00048 0.00051 0.00099 2.04706 R13 2.63393 0.00168 0.00188 0.00106 0.00294 2.63687 R14 2.80215 -0.00136 0.00500 -0.01108 -0.00609 2.79607 R15 2.61652 0.00140 0.00293 -0.00082 0.00211 2.61863 R16 2.04600 0.00041 0.00050 0.00037 0.00086 2.04686 R17 2.04529 0.00037 0.00056 0.00018 0.00075 2.04604 R18 2.63521 0.00339 0.00192 0.00475 0.00667 2.64187 R19 2.62726 0.00140 0.00247 -0.00033 0.00214 2.62941 R20 2.61044 -0.00055 0.00338 -0.00531 -0.00193 2.60851 R21 2.04644 0.00051 0.00039 0.00074 0.00112 2.04756 R22 2.62299 0.00623 0.00121 0.01149 0.01270 2.63569 R23 2.04444 0.00017 0.00068 -0.00048 0.00020 2.04465 R24 2.63058 -0.00138 0.00125 -0.00485 -0.00360 2.62698 R25 2.55855 0.00081 0.01489 -0.01706 -0.00217 2.55638 R26 2.62329 0.00141 0.00225 -0.00018 0.00207 2.62536 R27 2.03657 0.00267 0.00146 0.00498 0.00644 2.04301 R28 2.04619 0.00052 0.00048 0.00067 0.00115 2.04734 R29 2.66933 -0.00041 0.00855 -0.01227 -0.00371 2.66561 R30 2.05268 0.00038 0.00014 0.00073 0.00087 2.05355 R31 2.06323 0.00109 -0.00026 0.00310 0.00284 2.06607 R32 2.06329 0.00102 -0.00026 0.00291 0.00265 2.06595 A1 1.89367 0.00001 0.00047 -0.00003 0.00043 1.89410 A2 1.92758 0.00045 -0.00140 0.00404 0.00264 1.93022 A3 1.92674 0.00032 -0.00131 0.00310 0.00179 1.92853 A4 1.91513 -0.00007 0.00006 0.00061 0.00067 1.91580 A5 1.91511 -0.00005 0.00006 0.00051 0.00057 1.91568 A6 1.88571 -0.00067 0.00211 -0.00821 -0.00610 1.87961 A7 2.07532 -0.00183 0.00171 -0.00864 -0.00693 2.06839 A8 2.10367 0.00144 -0.00024 0.00553 0.00529 2.10895 A9 2.10420 0.00039 -0.00147 0.00310 0.00163 2.10583 A10 2.07315 -0.00050 0.00090 -0.00305 -0.00215 2.07100 A11 2.13183 0.00088 -0.00268 0.00662 0.00394 2.13577 A12 2.07821 -0.00038 0.00177 -0.00357 -0.00179 2.07642 A13 2.10158 0.00029 -0.00089 0.00223 0.00135 2.10293 A14 2.06994 -0.00045 0.00180 -0.00481 -0.00301 2.06693 A15 2.11165 0.00016 -0.00091 0.00254 0.00163 2.11328 A16 2.10924 0.00002 -0.00113 0.00152 0.00039 2.10962 A17 2.08883 0.00021 0.00031 0.00072 0.00102 2.08985 A18 2.08492 -0.00024 0.00084 -0.00244 -0.00160 2.08332 A19 2.06823 -0.00037 0.00222 -0.00416 -0.00193 2.06630 A20 2.10821 -0.00004 -0.00113 0.00131 0.00018 2.10839 A21 2.10674 0.00041 -0.00109 0.00285 0.00175 2.10850 A22 2.10642 0.00037 -0.00113 0.00276 0.00163 2.10805 A23 2.08660 -0.00029 0.00071 -0.00229 -0.00159 2.08501 A24 2.08997 -0.00008 0.00044 -0.00071 -0.00028 2.08968 A25 2.10270 0.00007 -0.00085 0.00121 0.00036 2.10306 A26 2.09745 0.00029 -0.00006 0.00185 0.00179 2.09923 A27 2.08301 -0.00035 0.00091 -0.00311 -0.00220 2.08081 A28 2.11074 0.00007 -0.00137 0.00203 0.00065 2.11140 A29 2.11201 0.00033 -0.00147 0.00306 0.00159 2.11360 A30 2.06043 -0.00040 0.00284 -0.00509 -0.00224 2.05819 A31 2.11502 -0.00034 -0.00128 0.00081 -0.00047 2.11455 A32 2.08667 0.00016 0.00077 -0.00061 0.00014 2.08682 A33 2.08128 0.00018 0.00053 -0.00042 0.00010 2.08139 A34 2.09528 0.00005 -0.00153 0.00232 0.00079 2.09607 A35 2.11248 0.00077 -0.00070 0.00524 0.00454 2.11702 A36 2.07541 -0.00081 0.00223 -0.00758 -0.00535 2.07006 A37 2.09079 -0.00029 0.00242 -0.00372 -0.00129 2.08950 A38 2.00190 0.00775 0.00606 0.01953 0.02558 2.02748 A39 2.19049 -0.00746 -0.00848 -0.01581 -0.02429 2.16620 A40 2.08455 0.00016 -0.00001 -0.00010 -0.00011 2.08444 A41 2.11865 -0.00122 -0.00204 -0.00358 -0.00563 2.11302 A42 2.07998 0.00105 0.00205 0.00366 0.00570 2.08568 A43 2.12027 0.00083 -0.00244 0.00577 0.00333 2.12360 A44 2.08446 -0.00002 0.00108 -0.00056 0.00050 2.08497 A45 2.07823 -0.00081 0.00139 -0.00546 -0.00409 2.07414 A46 2.07397 -0.00904 -0.00591 -0.02602 -0.03193 2.04204 A47 1.84613 0.00108 0.00112 0.00392 0.00503 1.85116 A48 1.93765 0.00010 -0.00216 0.00307 0.00092 1.93856 A49 1.93743 0.00007 -0.00217 0.00282 0.00067 1.93810 A50 1.91128 -0.00011 0.00140 -0.00103 0.00036 1.91164 A51 1.91150 -0.00018 0.00136 -0.00156 -0.00020 1.91130 A52 1.91844 -0.00089 0.00049 -0.00688 -0.00636 1.91207 D1 3.14151 -0.00001 0.00002 0.00104 0.00105 -3.14062 D2 0.00110 0.00000 -0.00013 0.00500 0.00488 0.00597 D3 -1.04196 0.00018 -0.00046 0.00421 0.00375 -1.03821 D4 2.10081 0.00019 -0.00060 0.00818 0.00758 2.10839 D5 1.04233 -0.00016 0.00044 -0.00144 -0.00100 1.04133 D6 -2.09808 -0.00015 0.00030 0.00253 0.00282 -2.09526 D7 -3.13532 0.00003 -0.00071 0.01425 0.01354 -3.12178 D8 0.00584 0.00002 -0.00066 0.01349 0.01282 0.01866 D9 0.00510 0.00002 -0.00057 0.01029 0.00972 0.01482 D10 -3.13693 0.00001 -0.00052 0.00953 0.00901 -3.12792 D11 3.14042 0.00000 0.00015 -0.00026 -0.00011 3.14031 D12 -0.00859 -0.00004 0.00077 -0.00472 -0.00396 -0.01255 D13 -0.00075 0.00001 0.00010 0.00048 0.00058 -0.00017 D14 3.13343 -0.00003 0.00072 -0.00399 -0.00327 3.13015 D15 -3.14110 0.00005 -0.00004 0.00244 0.00240 -3.13871 D16 -0.00783 -0.00004 0.00067 -0.00395 -0.00328 -0.01111 D17 0.00005 0.00004 0.00001 0.00168 0.00168 0.00173 D18 3.13332 -0.00004 0.00073 -0.00472 -0.00400 3.12932 D19 0.00133 -0.00004 -0.00016 -0.00161 -0.00176 -0.00043 D20 3.12172 -0.00014 0.00174 -0.01252 -0.01078 3.11094 D21 -3.13267 0.00001 -0.00079 0.00300 0.00221 -3.13046 D22 -0.01228 -0.00009 0.00110 -0.00791 -0.00681 -0.01908 D23 -0.00118 0.00003 0.00011 0.00057 0.00068 -0.00049 D24 3.14041 0.00007 0.00011 0.00326 0.00336 -3.13941 D25 -3.12162 0.00012 -0.00178 0.01142 0.00963 -3.11198 D26 0.01997 0.00016 -0.00178 0.01410 0.01231 0.03229 D27 0.00047 0.00002 0.00000 0.00159 0.00159 0.00206 D28 -3.11961 0.00015 -0.00198 0.01431 0.01233 -3.10728 D29 -3.14112 -0.00002 0.00000 -0.00109 -0.00109 3.14097 D30 0.02198 0.00011 -0.00198 0.01163 0.00965 0.03163 D31 0.68442 -0.00008 -0.00485 0.03972 0.03487 0.71929 D32 -2.45671 -0.00007 -0.00488 0.04013 0.03525 -2.42146 D33 -2.45718 -0.00004 -0.00485 0.04246 0.03761 -2.41956 D34 0.68488 -0.00003 -0.00488 0.04288 0.03799 0.72288 D35 0.00008 -0.00006 -0.00005 -0.00274 -0.00279 -0.00271 D36 -3.13326 0.00002 -0.00077 0.00358 0.00281 -3.13045 D37 3.12012 -0.00019 0.00193 -0.01550 -0.01358 3.10655 D38 -0.01322 -0.00011 0.00122 -0.00919 -0.00798 -0.02119 D39 3.13755 0.00000 0.00043 -0.00108 -0.00065 3.13690 D40 0.01788 0.00011 -0.00156 0.01095 0.00939 0.02727 D41 -0.00450 0.00000 0.00046 -0.00148 -0.00102 -0.00551 D42 -3.12417 0.00011 -0.00152 0.01055 0.00903 -3.11514 D43 3.13939 0.00002 0.00018 0.00047 0.00065 3.14004 D44 0.02071 0.00015 -0.00188 0.01321 0.01135 0.03206 D45 -0.00174 0.00003 0.00015 0.00087 0.00101 -0.00073 D46 -3.12042 0.00015 -0.00191 0.01361 0.01172 -3.10871 D47 0.00628 -0.00002 -0.00061 0.00119 0.00057 0.00685 D48 -3.13038 0.00006 -0.00104 0.00623 0.00520 -3.12518 D49 3.12602 -0.00013 0.00137 -0.01081 -0.00944 3.11658 D50 -0.01064 -0.00005 0.00094 -0.00577 -0.00481 -0.01545 D51 -0.00178 0.00001 0.00015 -0.00023 -0.00009 -0.00187 D52 3.13950 0.00002 0.00017 0.00055 0.00073 3.14022 D53 3.13499 -0.00006 0.00056 -0.00513 -0.00457 3.13042 D54 -0.00692 -0.00005 0.00058 -0.00435 -0.00375 -0.01067 D55 -0.00431 0.00002 0.00045 -0.00036 0.00008 -0.00423 D56 3.13245 -0.00006 0.00084 -0.00574 -0.00488 3.12758 D57 3.13763 0.00000 0.00042 -0.00124 -0.00081 3.13682 D58 -0.00878 -0.00008 0.00082 -0.00661 -0.00577 -0.01455 D59 -3.14045 0.00000 0.00001 0.00359 0.00360 -3.13685 D60 0.00080 0.00002 0.00004 0.00442 0.00446 0.00526 D61 0.00612 -0.00004 -0.00060 0.00005 -0.00056 0.00557 D62 3.12488 -0.00015 0.00145 -0.01259 -0.01114 3.11375 D63 -3.13075 0.00004 -0.00098 0.00532 0.00435 -3.12640 D64 -0.01199 -0.00007 0.00106 -0.00732 -0.00623 -0.01822 D65 -3.14051 -0.00001 -0.00009 0.00499 0.00490 -3.13561 D66 -1.06871 0.00055 0.00108 0.00772 0.00882 -1.05989 D67 1.07073 -0.00047 -0.00122 0.00303 0.00179 1.07252 Item Value Threshold Converged? Maximum Force 0.009687 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.154611 0.001800 NO RMS Displacement 0.040564 0.001200 NO Predicted change in Energy=-5.231747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075161 -0.049349 0.126020 2 6 0 0.094240 0.023797 1.635923 3 6 0 1.417838 0.023935 2.334434 4 6 0 1.438552 0.067065 3.727149 5 6 0 2.639772 0.067217 4.410996 6 6 0 3.856799 0.023743 3.723606 7 6 0 3.829983 -0.020461 2.329191 8 6 0 2.626305 -0.018791 1.642623 9 1 0 2.634746 -0.064197 0.560891 10 1 0 4.761379 -0.086837 1.780270 11 6 0 5.141692 0.021201 4.457298 12 6 0 5.304736 -0.737572 5.620113 13 6 0 6.503479 -0.746993 6.304464 14 6 0 7.577367 0.014980 5.844594 15 6 0 7.435646 0.781537 4.693601 16 6 0 6.224484 0.773711 4.013065 17 1 0 6.116088 1.394790 3.131997 18 1 0 8.249532 1.390221 4.324948 19 8 0 8.713029 -0.051856 6.576584 20 6 0 9.808573 0.716637 6.130553 21 1 0 10.614713 0.527867 6.834402 22 1 0 10.120102 0.412048 5.127797 23 1 0 9.566184 1.782681 6.130382 24 1 0 6.636906 -1.345083 7.196186 25 1 0 4.486890 -1.352686 5.976183 26 1 0 2.642443 0.129787 5.492442 27 1 0 0.494600 0.110960 4.255501 28 8 0 -0.935681 0.075766 2.266829 29 1 0 -0.959021 -0.038083 -0.207098 30 1 0 0.611528 0.797530 -0.306247 31 1 0 0.564056 -0.962673 -0.218683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511794 0.000000 3 C 2.585585 1.496606 0.000000 4 C 3.852340 2.486418 1.393537 0.000000 5 C 4.995181 3.765985 2.409793 1.382235 0.000000 6 C 5.220034 4.302938 2.806836 2.418638 1.398410 7 C 4.353560 3.799784 2.412559 2.771442 2.399626 8 C 2.968055 2.532432 1.393133 2.400704 2.769742 9 H 2.596307 2.760001 2.152693 3.387226 3.852350 10 H 4.969768 4.670682 3.390964 3.854245 3.383145 11 C 6.665934 5.782468 4.286449 3.774714 2.502772 12 C 7.616244 6.603236 5.146218 4.379284 3.035076 13 C 8.943330 7.966664 6.497631 5.740969 4.379086 14 C 9.433416 8.585464 7.089506 6.493946 5.141768 15 C 8.702294 7.988731 6.507968 6.116342 4.857009 16 C 7.321252 6.617633 5.146243 4.846261 3.675275 17 H 6.900307 6.354566 4.958720 4.898612 3.934852 18 H 9.301811 8.695214 7.245752 6.964018 5.764300 19 O 10.780656 9.934756 8.439276 7.813541 6.448907 20 C 11.462132 10.726136 9.235518 8.732442 7.400698 21 H 12.506708 11.745579 10.251154 9.698932 8.347741 22 H 11.230828 10.623645 9.147836 8.800575 7.522503 23 H 11.379289 10.630689 9.159582 8.647385 7.339911 24 H 9.732558 8.694645 7.262886 6.407126 5.072372 25 H 7.442207 6.326764 4.957469 4.045517 2.806738 26 H 5.951597 4.623560 3.388786 2.137649 1.083258 27 H 4.153823 2.651429 2.133176 1.082649 2.151245 28 O 2.370763 1.208917 2.355060 2.787399 4.169099 29 H 1.086566 2.123656 3.480329 4.608439 5.855697 30 H 1.091672 2.153665 2.867365 4.181607 5.186474 31 H 1.091787 2.152536 2.867184 4.170694 5.177180 6 7 8 9 10 6 C 0.000000 7 C 1.395373 0.000000 8 C 2.417937 1.385720 0.000000 9 H 3.391741 2.134804 1.082717 0.000000 10 H 2.146403 1.083152 2.140589 2.451523 0.000000 11 C 1.479615 2.500231 3.775072 4.634010 2.706065 12 C 2.504568 3.676862 4.848822 5.760035 3.932314 13 C 3.776212 4.845434 6.107006 6.958587 4.892755 14 C 4.282674 5.138308 6.493899 7.235557 4.945593 15 C 3.784612 4.385710 5.751414 6.390869 4.048861 16 C 2.500434 3.033114 4.381091 5.050328 2.804745 17 H 2.708164 2.806013 4.049078 4.567162 2.420252 18 H 4.639501 5.050295 6.387556 6.914425 4.563364 19 O 5.632775 6.471898 7.835386 8.551855 6.214610 20 C 6.457330 7.123006 8.501021 9.115626 6.711535 21 H 7.456581 8.162730 9.542960 10.167957 7.757811 22 H 6.430512 6.898178 8.275812 8.781457 6.338038 23 H 6.440769 7.113675 8.458559 9.081576 6.745718 24 H 4.654191 5.772442 6.977539 7.853986 5.867959 25 H 2.713978 3.937881 4.901102 5.866517 4.391288 26 H 2.148182 3.382157 3.852719 4.935370 4.279841 27 H 3.405129 3.853924 3.374631 4.273295 4.936730 28 O 5.009268 4.767043 3.617501 3.959515 5.720111 29 H 6.216621 5.419191 4.034401 3.675003 6.055987 30 H 5.231658 4.239469 2.919555 2.363877 4.728311 31 H 5.230374 4.248023 2.933980 2.388043 4.730795 11 12 13 14 15 11 C 0.000000 12 C 1.398020 0.000000 13 C 2.420043 1.380365 0.000000 14 C 2.803060 2.404491 1.394747 0.000000 15 C 2.428205 2.776129 2.408365 1.390136 0.000000 16 C 1.391422 2.390087 2.764216 2.400097 1.389282 17 H 2.143039 3.375793 3.847318 3.376003 2.134460 18 H 3.398588 3.857042 3.396302 2.156946 1.081115 19 O 4.153451 3.605759 2.332247 1.352776 2.423194 20 C 5.006315 4.760233 3.618854 2.356348 2.774856 21 H 5.988430 5.592109 4.336859 3.235466 3.841073 22 H 5.038541 4.975112 3.975913 2.671509 2.744330 23 H 5.047589 4.977146 3.976144 2.676160 2.757864 24 H 3.406451 2.151221 1.081981 2.135659 3.379857 25 H 2.150196 1.083524 2.131024 3.382141 3.859416 26 H 2.707316 2.802930 4.041747 4.948805 4.902828 27 H 4.652338 5.071448 6.406322 7.259478 6.987112 28 O 6.460309 7.130837 8.504147 9.234505 8.744510 29 H 7.679765 8.583724 9.929345 10.464020 9.754951 30 H 6.619398 7.713915 8.989001 9.325672 8.459748 31 H 6.617216 7.524377 8.824664 9.322321 8.625054 16 17 18 19 20 16 C 0.000000 17 H 1.083406 0.000000 18 H 2.139666 2.444327 0.000000 19 O 3.666884 4.549952 2.713720 0.000000 20 C 4.163257 4.804756 2.478817 1.410582 0.000000 21 H 5.224413 5.890415 3.554589 2.004732 1.086692 22 H 4.068078 4.580516 2.258411 2.072207 1.093318 23 H 4.082647 4.587367 2.268742 2.071833 1.093253 24 H 3.845991 4.929076 4.280942 2.523218 3.930107 25 H 3.375594 4.276950 4.940404 4.462386 5.711938 26 H 3.928640 4.386130 5.864399 6.169308 7.218379 27 H 5.773179 5.874658 7.860045 8.541458 9.520124 28 O 7.403001 7.226049 9.504303 10.568248 11.435824 29 H 8.370874 7.953605 10.362284 11.813850 12.517048 30 H 7.082535 6.517548 8.952003 10.664386 11.226067 31 H 7.277579 6.899981 9.232942 10.649459 11.339928 21 22 23 24 25 21 H 0.000000 22 H 1.780606 0.000000 23 H 1.780342 1.786235 0.000000 24 H 4.411550 4.415699 4.415826 0.000000 25 H 6.467089 5.963818 5.971058 2.472051 0.000000 26 H 8.094221 7.491863 7.146832 4.586254 2.415309 27 H 10.451853 9.669635 9.412941 6.963880 4.587089 28 O 12.428947 11.424909 11.319442 9.146663 6.723396 29 H 13.559290 12.304904 12.420095 10.687140 8.343805 30 H 12.293304 10.958577 11.071883 9.858118 7.688354 31 H 12.368647 11.035973 11.352792 9.591977 7.342826 26 27 28 29 30 26 H 0.000000 27 H 2.478630 0.000000 28 O 4.817724 2.449848 0.000000 29 H 6.744144 4.695744 2.476655 0.000000 30 H 6.180234 4.614607 3.087964 1.781769 0.000000 31 H 6.174958 4.601721 3.083072 1.781787 1.763018 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.471678 -1.223306 0.326923 2 6 0 -4.730520 0.030538 -0.078146 3 6 0 -3.234487 0.020516 -0.037946 4 6 0 -2.548706 1.182129 -0.387668 5 6 0 -1.167104 1.215413 -0.362367 6 6 0 -0.428958 0.088813 0.013753 7 6 0 -1.120935 -1.071176 0.363983 8 6 0 -2.505954 -1.106137 0.337171 9 1 0 -3.017363 -2.016365 0.623913 10 1 0 -0.567770 -1.943931 0.688829 11 6 0 1.049875 0.127016 0.042927 12 6 0 1.731152 1.242817 0.538215 13 6 0 3.110591 1.280216 0.572258 14 6 0 3.851477 0.196829 0.100366 15 6 0 3.194762 -0.920728 -0.401899 16 6 0 1.805831 -0.944622 -0.422022 17 1 0 1.304033 -1.809298 -0.839518 18 1 0 3.747392 -1.767234 -0.785093 19 8 0 5.196960 0.318762 0.169709 20 6 0 5.963635 -0.764483 -0.308342 21 1 0 7.003481 -0.483718 -0.164148 22 1 0 5.749774 -1.676506 0.255414 23 1 0 5.776594 -0.939008 -1.371243 24 1 0 3.640014 2.136391 0.968942 25 1 0 1.168867 2.082161 0.929828 26 1 0 -0.645663 2.115750 -0.663931 27 1 0 -3.123280 2.049147 -0.688125 28 8 0 -5.331269 1.021651 -0.422057 29 1 0 -6.538536 -1.037944 0.237032 30 1 0 -5.187310 -2.061016 -0.312704 31 1 0 -5.229642 -1.494743 1.356360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0868854 0.1653858 0.1563375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1064.3804932297 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.12D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.45D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000507 -0.000087 0.000016 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382825465 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340031 0.000311440 0.000366420 2 6 0.000062554 -0.000371096 -0.000109978 3 6 -0.000024141 0.000091516 -0.000564919 4 6 0.000123646 0.000219931 0.000488335 5 6 -0.000481581 0.000168557 0.000236797 6 6 0.000267645 -0.000141032 -0.000079930 7 6 0.000135536 -0.000091895 -0.000043299 8 6 -0.000446956 -0.000247449 -0.000081197 9 1 0.000178801 0.000095963 -0.000101305 10 1 0.000265675 0.000308753 0.000017779 11 6 0.000433488 0.000932188 -0.000989755 12 6 0.000877483 -0.000516668 0.000880267 13 6 -0.000974985 0.000036255 -0.000612591 14 6 -0.001815979 -0.000462009 -0.000382636 15 6 -0.000354841 0.000471896 -0.000791020 16 6 -0.001071875 -0.000173199 -0.000100084 17 1 -0.000084099 -0.000083268 -0.000390384 18 1 -0.000898648 -0.000225979 -0.000230820 19 8 0.001481808 -0.000262433 0.001207694 20 6 0.001584149 -0.000100239 0.001047350 21 1 0.000275244 0.000156517 -0.000125582 22 1 0.000237180 0.000065172 0.000090591 23 1 0.000243661 0.000090752 0.000006027 24 1 0.000183967 -0.000043546 0.000233455 25 1 -0.000259265 0.000140719 0.000070340 26 1 0.000178833 -0.000261618 0.000224708 27 1 -0.000129500 -0.000115942 -0.000009382 28 8 0.000315905 0.000050376 -0.000194821 29 1 -0.000042243 0.000006814 -0.000188387 30 1 -0.000004541 0.000000107 0.000005334 31 1 0.000083107 -0.000050582 0.000120994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815979 RMS 0.000489580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005205529 RMS 0.000697506 Search for a local minimum. Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.42D-04 DEPred=-5.23D-04 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.2241D+00 3.1643D-01 Trust test= 6.55D-01 RLast= 1.05D-01 DXMaxT set to 7.28D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00260 0.00369 Eigenvalues --- 0.00370 0.01242 0.01273 0.01327 0.01514 Eigenvalues --- 0.01761 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01767 0.01767 0.01808 0.07063 Eigenvalues --- 0.07229 0.09744 0.10273 0.15271 0.15992 Eigenvalues --- 0.15993 0.15993 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16114 0.16179 0.21820 0.22002 0.22590 Eigenvalues --- 0.22961 0.23018 0.24007 0.24735 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25373 0.28122 Eigenvalues --- 0.28511 0.29006 0.30699 0.32239 0.34597 Eigenvalues --- 0.34759 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34959 0.37096 0.38197 Eigenvalues --- 0.38258 0.38697 0.40452 0.40567 0.41777 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.46066 Eigenvalues --- 0.52824 0.76970 RFO step: Lambda=-1.83758986D-04 EMin= 2.36613504D-03 Quartic linear search produced a step of -0.26017. Iteration 1 RMS(Cart)= 0.06702210 RMS(Int)= 0.00127420 Iteration 2 RMS(Cart)= 0.00213040 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 -0.00033 -0.00075 -0.00037 -0.00112 2.85576 R2 2.05331 0.00010 -0.00007 0.00023 0.00016 2.05347 R3 2.06296 -0.00001 -0.00009 0.00014 0.00005 2.06301 R4 2.06318 0.00004 -0.00011 0.00029 0.00017 2.06335 R5 2.82818 -0.00006 -0.00058 -0.00044 -0.00101 2.82716 R6 2.28452 -0.00037 -0.00274 0.00274 0.00001 2.28453 R7 2.63340 0.00065 -0.00112 0.00206 0.00094 2.63434 R8 2.63264 0.00008 -0.00033 -0.00005 -0.00038 2.63226 R9 2.61205 0.00003 -0.00034 -0.00029 -0.00063 2.61142 R10 2.04591 0.00011 -0.00019 0.00034 0.00015 2.04606 R11 2.64261 0.00036 -0.00069 0.00103 0.00034 2.64295 R12 2.04706 0.00021 -0.00026 0.00066 0.00040 2.04746 R13 2.63687 0.00009 -0.00077 0.00063 -0.00014 2.63674 R14 2.79607 -0.00017 0.00158 -0.00405 -0.00247 2.79360 R15 2.61863 0.00030 -0.00055 0.00050 -0.00005 2.61859 R16 2.04686 0.00020 -0.00022 0.00058 0.00036 2.04722 R17 2.04604 0.00010 -0.00019 0.00033 0.00014 2.04617 R18 2.64187 0.00068 -0.00173 0.00307 0.00134 2.64321 R19 2.62941 -0.00101 -0.00056 -0.00156 -0.00211 2.62729 R20 2.60851 -0.00052 0.00050 -0.00259 -0.00208 2.60643 R21 2.04756 0.00014 -0.00029 0.00055 0.00026 2.04783 R22 2.63569 0.00034 -0.00330 0.00477 0.00147 2.63716 R23 2.04465 0.00024 -0.00005 0.00039 0.00034 2.04499 R24 2.62698 0.00197 0.00094 0.00099 0.00193 2.62891 R25 2.55638 0.00441 0.00056 0.00604 0.00660 2.56298 R26 2.62536 0.00070 -0.00054 0.00122 0.00068 2.62605 R27 2.04301 -0.00072 -0.00167 0.00105 -0.00062 2.04239 R28 2.04734 0.00028 -0.00030 0.00086 0.00056 2.04790 R29 2.66561 0.00163 0.00097 0.00040 0.00137 2.66698 R30 2.05355 0.00009 -0.00023 0.00044 0.00021 2.05376 R31 2.06607 -0.00003 -0.00074 0.00113 0.00039 2.06646 R32 2.06595 0.00003 -0.00069 0.00117 0.00048 2.06643 A1 1.89410 0.00029 -0.00011 0.00136 0.00125 1.89535 A2 1.93022 -0.00001 -0.00069 0.00104 0.00036 1.93058 A3 1.92853 -0.00028 -0.00047 -0.00054 -0.00100 1.92752 A4 1.91580 -0.00008 -0.00017 0.00035 0.00018 1.91598 A5 1.91568 0.00001 -0.00015 0.00050 0.00036 1.91603 A6 1.87961 0.00006 0.00159 -0.00274 -0.00115 1.87846 A7 2.06839 0.00028 0.00180 -0.00208 -0.00035 2.06804 A8 2.10895 -0.00014 -0.00138 0.00197 0.00053 2.10948 A9 2.10583 -0.00015 -0.00042 0.00020 -0.00029 2.10554 A10 2.07100 -0.00023 0.00056 -0.00178 -0.00122 2.06978 A11 2.13577 0.00017 -0.00103 0.00227 0.00125 2.13702 A12 2.07642 0.00006 0.00047 -0.00050 -0.00003 2.07639 A13 2.10293 0.00002 -0.00035 0.00063 0.00028 2.10320 A14 2.06693 -0.00008 0.00078 -0.00174 -0.00096 2.06597 A15 2.11328 0.00006 -0.00042 0.00112 0.00070 2.11398 A16 2.10962 -0.00020 -0.00010 -0.00034 -0.00044 2.10918 A17 2.08985 0.00029 -0.00027 0.00153 0.00126 2.09112 A18 2.08332 -0.00009 0.00042 -0.00114 -0.00072 2.08260 A19 2.06630 0.00022 0.00050 -0.00028 0.00022 2.06652 A20 2.10839 -0.00005 -0.00005 0.00000 -0.00005 2.10834 A21 2.10850 -0.00017 -0.00046 0.00028 -0.00017 2.10832 A22 2.10805 -0.00001 -0.00042 0.00063 0.00021 2.10826 A23 2.08501 -0.00015 0.00041 -0.00126 -0.00084 2.08417 A24 2.08968 0.00017 0.00007 0.00066 0.00073 2.09042 A25 2.10306 -0.00009 -0.00009 -0.00014 -0.00023 2.10283 A26 2.09923 0.00022 -0.00046 0.00172 0.00125 2.10049 A27 2.08081 -0.00013 0.00057 -0.00157 -0.00100 2.07981 A28 2.11140 -0.00007 -0.00017 0.00028 0.00011 2.11151 A29 2.11360 0.00001 -0.00041 0.00089 0.00047 2.11407 A30 2.05819 0.00006 0.00058 -0.00117 -0.00058 2.05761 A31 2.11455 0.00028 0.00012 0.00049 0.00061 2.11516 A32 2.08682 -0.00028 -0.00004 -0.00072 -0.00076 2.08606 A33 2.08139 0.00000 -0.00003 0.00027 0.00024 2.08163 A34 2.09607 0.00054 -0.00021 0.00160 0.00139 2.09747 A35 2.11702 -0.00009 -0.00118 0.00211 0.00093 2.11795 A36 2.07006 -0.00046 0.00139 -0.00372 -0.00233 2.06773 A37 2.08950 -0.00119 0.00034 -0.00322 -0.00288 2.08662 A38 2.02748 -0.00164 -0.00666 0.00530 -0.00135 2.02613 A39 2.16620 0.00283 0.00632 -0.00209 0.00423 2.17044 A40 2.08444 0.00041 0.00003 0.00124 0.00127 2.08571 A41 2.11302 0.00043 0.00146 -0.00029 0.00117 2.11420 A42 2.08568 -0.00084 -0.00148 -0.00096 -0.00245 2.08324 A43 2.12360 -0.00010 -0.00087 0.00107 0.00020 2.12380 A44 2.08497 -0.00010 -0.00013 -0.00016 -0.00029 2.08468 A45 2.07414 0.00020 0.00106 -0.00086 0.00020 2.07434 A46 2.04204 0.00521 0.00831 -0.00048 0.00783 2.04987 A47 1.85116 0.00034 -0.00131 0.00216 0.00085 1.85201 A48 1.93856 0.00019 -0.00024 0.00135 0.00111 1.93968 A49 1.93810 0.00029 -0.00017 0.00173 0.00156 1.93966 A50 1.91164 -0.00036 -0.00009 -0.00130 -0.00139 1.91025 A51 1.91130 -0.00031 0.00005 -0.00108 -0.00103 1.91027 A52 1.91207 -0.00016 0.00166 -0.00277 -0.00112 1.91096 D1 -3.14062 0.00002 -0.00027 0.01034 0.01006 -3.13056 D2 0.00597 -0.00007 -0.00127 -0.01024 -0.01151 -0.00554 D3 -1.03821 0.00010 -0.00098 0.01227 0.01130 -1.02691 D4 2.10839 0.00001 -0.00197 -0.00830 -0.01028 2.09811 D5 1.04133 -0.00001 0.00026 0.00919 0.00945 1.05078 D6 -2.09526 -0.00010 -0.00073 -0.01139 -0.01212 -2.10738 D7 -3.12178 -0.00010 -0.00352 -0.01610 -0.01961 -3.14140 D8 0.01866 -0.00010 -0.00334 -0.01627 -0.01960 -0.00094 D9 0.01482 -0.00001 -0.00253 0.00445 0.00191 0.01673 D10 -3.12792 -0.00001 -0.00234 0.00427 0.00193 -3.12600 D11 3.14031 0.00001 0.00003 0.00044 0.00047 3.14078 D12 -0.01255 0.00008 0.00103 0.00137 0.00240 -0.01015 D13 -0.00017 0.00001 -0.00015 0.00061 0.00046 0.00028 D14 3.13015 0.00008 0.00085 0.00153 0.00238 3.13254 D15 -3.13871 0.00000 -0.00062 0.00107 0.00044 -3.13826 D16 -0.01111 0.00008 0.00085 0.00159 0.00245 -0.00867 D17 0.00173 0.00000 -0.00044 0.00090 0.00046 0.00219 D18 3.12932 0.00008 0.00104 0.00142 0.00246 3.13178 D19 -0.00043 -0.00002 0.00046 -0.00177 -0.00131 -0.00174 D20 3.11094 0.00013 0.00280 0.00004 0.00285 3.11380 D21 -3.13046 -0.00009 -0.00057 -0.00270 -0.00328 -3.13374 D22 -0.01908 0.00006 0.00177 -0.00089 0.00089 -0.01820 D23 -0.00049 0.00002 -0.00018 0.00139 0.00122 0.00072 D24 -3.13941 0.00000 -0.00087 0.00169 0.00082 -3.13859 D25 -3.11198 -0.00013 -0.00251 -0.00046 -0.00296 -3.11494 D26 0.03229 -0.00015 -0.00320 -0.00016 -0.00336 0.02893 D27 0.00206 -0.00002 -0.00041 0.00012 -0.00030 0.00176 D28 -3.10728 -0.00017 -0.00321 -0.00103 -0.00424 -3.11152 D29 3.14097 0.00000 0.00028 -0.00018 0.00010 3.14108 D30 0.03163 -0.00015 -0.00251 -0.00133 -0.00384 0.02780 D31 0.71929 -0.00040 -0.00907 -0.09127 -0.10034 0.61895 D32 -2.42146 -0.00042 -0.00917 -0.09208 -0.10125 -2.52271 D33 -2.41956 -0.00042 -0.00979 -0.09097 -0.10075 -2.52031 D34 0.72288 -0.00044 -0.00989 -0.09177 -0.10166 0.62122 D35 -0.00271 0.00000 0.00073 -0.00126 -0.00053 -0.00324 D36 -3.13045 -0.00008 -0.00073 -0.00180 -0.00253 -3.13298 D37 3.10655 0.00016 0.00353 -0.00014 0.00339 3.10994 D38 -0.02119 0.00007 0.00208 -0.00069 0.00139 -0.01980 D39 3.13690 0.00001 0.00017 0.00015 0.00032 3.13722 D40 0.02727 -0.00014 -0.00244 -0.00116 -0.00361 0.02366 D41 -0.00551 0.00003 0.00026 0.00094 0.00120 -0.00431 D42 -3.11514 -0.00012 -0.00235 -0.00038 -0.00273 -3.11788 D43 3.14004 0.00004 -0.00017 0.00210 0.00193 -3.14122 D44 0.03206 -0.00013 -0.00295 0.00051 -0.00245 0.02961 D45 -0.00073 0.00002 -0.00026 0.00131 0.00105 0.00032 D46 -3.10871 -0.00015 -0.00305 -0.00028 -0.00333 -3.11204 D47 0.00685 -0.00006 -0.00015 -0.00224 -0.00239 0.00447 D48 -3.12518 -0.00007 -0.00135 -0.00029 -0.00165 -3.12683 D49 3.11658 0.00009 0.00246 -0.00094 0.00152 3.11810 D50 -0.01545 0.00008 0.00125 0.00101 0.00226 -0.01320 D51 -0.00187 0.00004 0.00002 0.00130 0.00133 -0.00054 D52 3.14022 0.00006 -0.00019 0.00263 0.00244 -3.14052 D53 3.13042 0.00004 0.00119 -0.00056 0.00062 3.13105 D54 -0.01067 0.00006 0.00098 0.00077 0.00174 -0.00894 D55 -0.00423 0.00002 -0.00002 0.00089 0.00087 -0.00336 D56 3.12758 0.00004 0.00127 -0.00054 0.00073 3.12831 D57 3.13682 0.00000 0.00021 -0.00055 -0.00034 3.13648 D58 -0.01455 0.00002 0.00150 -0.00198 -0.00048 -0.01504 D59 -3.13685 -0.00009 -0.00094 -0.01201 -0.01295 3.13339 D60 0.00526 -0.00007 -0.00116 -0.01061 -0.01177 -0.00651 D61 0.00557 -0.00005 0.00014 -0.00222 -0.00208 0.00349 D62 3.11375 0.00012 0.00290 -0.00063 0.00227 3.11601 D63 -3.12640 -0.00007 -0.00113 -0.00082 -0.00196 -3.12836 D64 -0.01822 0.00009 0.00162 0.00077 0.00239 -0.01583 D65 -3.13561 0.00003 -0.00127 0.00182 0.00055 -3.13506 D66 -1.05989 -0.00010 -0.00229 0.00229 0.00000 -1.05990 D67 1.07252 0.00003 -0.00046 0.00090 0.00043 1.07295 Item Value Threshold Converged? Maximum Force 0.005206 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.247876 0.001800 NO RMS Displacement 0.067245 0.001200 NO Predicted change in Energy=-1.613502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078502 -0.012347 0.121059 2 6 0 0.094635 -0.020609 1.632155 3 6 0 1.416927 -0.004757 2.331811 4 6 0 1.434235 -0.012582 3.725714 5 6 0 2.633363 0.000523 4.412427 6 6 0 3.852217 0.019761 3.726808 7 6 0 3.828928 0.026302 2.331716 8 6 0 2.626999 0.016127 1.642212 9 1 0 2.639800 0.013405 0.559502 10 1 0 4.763471 0.012781 1.783925 11 6 0 5.134436 0.029958 4.462475 12 6 0 5.281240 -0.672376 5.663149 13 6 0 6.477065 -0.670002 6.350435 14 6 0 7.568843 0.044935 5.856085 15 6 0 7.442682 0.754017 4.665873 16 6 0 6.231905 0.736814 3.984085 17 1 0 6.137937 1.312243 3.070596 18 1 0 8.267854 1.326192 4.266119 19 8 0 8.703377 -0.010976 6.597148 20 6 0 9.828577 0.693589 6.118301 21 1 0 10.622833 0.519376 6.839377 22 1 0 10.138827 0.321609 5.137907 23 1 0 9.624170 1.765879 6.053704 24 1 0 6.597562 -1.223432 7.272534 25 1 0 4.449636 -1.250302 6.048842 26 1 0 2.633531 0.020383 5.495714 27 1 0 0.488028 -0.020210 4.251962 28 8 0 -0.936401 -0.022393 2.263384 29 1 0 -0.955049 -0.014560 -0.214465 30 1 0 0.589970 0.871946 -0.263949 31 1 0 0.596022 -0.890405 -0.270590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511204 0.000000 3 C 2.584350 1.496071 0.000000 4 C 3.851175 2.485475 1.394032 0.000000 5 C 4.994328 3.765036 2.410125 1.381902 0.000000 6 C 5.219519 4.302165 2.806645 2.418198 1.398588 7 C 4.353641 3.799543 2.412201 2.771154 2.399875 8 C 2.968089 2.532650 1.392931 2.400935 2.770266 9 H 2.598681 2.762174 2.153329 3.388062 3.852951 10 H 4.971387 4.671421 3.391142 3.854218 3.383272 11 C 6.664244 5.780386 4.284951 3.773077 2.501747 12 C 7.630130 6.601105 5.145526 4.357571 3.004722 13 C 8.954286 7.963623 6.495912 5.722892 4.356550 14 C 9.433928 8.585433 7.090066 6.494243 5.142478 15 C 8.687566 7.987321 6.506405 6.129683 4.874581 16 C 7.304012 6.615992 5.144312 4.862714 3.697987 17 H 6.868119 6.353512 4.956635 4.930432 3.975319 18 H 9.275704 8.692131 7.242110 6.984461 5.790189 19 O 10.785555 9.937892 8.443074 7.815725 6.451218 20 C 11.468619 10.741751 9.251003 8.757176 7.427076 21 H 12.514049 11.757963 10.263603 9.716388 8.366058 22 H 11.246797 10.643928 9.168000 8.824732 7.547279 23 H 11.378846 10.656157 9.184033 8.698131 7.394705 24 H 9.752357 8.691877 7.261879 6.380128 5.039162 25 H 7.468464 6.323393 4.956311 4.002688 2.746136 26 H 5.951148 4.623285 3.389843 2.138293 1.083469 27 H 4.151160 2.649179 2.133090 1.082729 2.151427 28 O 2.370587 1.208921 2.354389 2.785394 4.166788 29 H 1.086651 2.124119 3.479927 4.608004 5.855345 30 H 1.091698 2.153421 2.861895 4.172840 5.177193 31 H 1.091880 2.151365 2.868929 4.176557 5.184126 6 7 8 9 10 6 C 0.000000 7 C 1.395302 0.000000 8 C 2.417998 1.385696 0.000000 9 H 3.391434 2.134229 1.082789 0.000000 10 H 2.145979 1.083341 2.141170 2.451365 0.000000 11 C 1.478308 2.498900 3.773767 4.632136 2.704171 12 C 2.504111 3.700784 4.866926 5.787461 3.973147 13 C 3.774787 4.862877 6.120551 6.980440 4.924998 14 C 4.283428 5.138919 6.494565 7.235347 4.945061 15 C 3.783175 4.363150 5.733918 6.362269 4.004151 16 C 2.498654 3.001575 4.358797 5.015407 2.742486 17 H 2.706592 2.744288 4.005857 4.497726 2.287637 18 H 4.636320 5.013551 6.357704 6.865669 4.490772 19 O 5.636803 6.477311 7.840568 8.556912 6.220172 20 C 6.472261 7.125959 8.506296 9.112706 6.701165 21 H 7.468529 8.168186 9.549719 10.169643 7.755407 22 H 6.450099 6.912072 8.291005 8.791598 6.343424 23 H 6.463653 7.103813 8.454780 9.057530 6.703041 24 H 4.653452 5.799901 7.000172 7.890402 5.917511 25 H 2.713265 3.978947 4.933988 5.916529 4.459079 26 H 2.148074 3.382291 3.853510 4.936221 4.279495 27 H 3.405165 3.853715 3.374509 4.273817 4.936770 28 O 5.007419 4.766067 3.617341 3.961528 5.720110 29 H 6.216480 5.419516 4.034757 3.677329 6.057705 30 H 5.224426 4.235970 2.918109 2.370014 4.727586 31 H 5.235495 4.250180 2.933510 2.383895 4.733330 11 12 13 14 15 11 C 0.000000 12 C 1.398728 0.000000 13 C 2.420121 1.379262 0.000000 14 C 2.805121 2.405178 1.395526 0.000000 15 C 2.427681 2.775065 2.407902 1.391157 0.000000 16 C 1.390302 2.389316 2.763846 2.402182 1.389645 17 H 2.142101 3.375495 3.847290 3.378240 2.135154 18 H 3.396628 3.855622 3.396481 2.158293 1.080785 19 O 4.158827 3.608438 2.334877 1.356271 2.429895 20 C 5.021666 4.769832 3.625727 2.365568 2.793867 21 H 6.000974 5.597892 4.340630 3.243272 3.859084 22 H 5.058181 4.985984 3.982715 2.682750 2.771099 23 H 5.069826 4.995864 3.990718 2.687949 2.776478 24 H 3.407074 2.150927 1.082160 2.135057 3.379232 25 H 2.150483 1.083662 2.130300 3.382934 3.858526 26 H 2.705956 2.741954 3.997491 4.948512 4.935057 27 H 4.651445 5.039013 6.379215 7.260536 7.009848 28 O 6.457074 7.116174 8.490162 9.233157 8.751217 29 H 7.678385 8.594788 9.938000 10.464791 9.743219 30 H 6.610613 7.715143 8.988079 9.318982 8.442554 31 H 6.621645 7.563602 8.858511 9.329054 8.599393 16 17 18 19 20 16 C 0.000000 17 H 1.083702 0.000000 18 H 2.138222 2.442542 0.000000 19 O 3.673617 4.557297 2.722388 0.000000 20 C 4.182439 4.826185 2.503323 1.411304 0.000000 21 H 5.242157 5.911568 3.580298 2.006055 1.086803 22 H 4.094843 4.611101 2.295592 2.073768 1.093525 23 H 4.104845 4.610698 2.286565 2.073741 1.093509 24 H 3.845798 4.929217 4.281236 2.522034 3.930226 25 H 3.374660 4.276324 4.939151 4.464402 5.719838 26 H 3.968197 4.453197 5.912921 6.169050 7.253241 27 H 5.799738 5.923895 7.895485 8.543532 9.551889 28 O 7.410926 7.244246 9.515667 10.569152 11.456778 29 H 8.357315 7.928587 10.340947 11.818769 12.525654 30 H 7.063674 6.487912 8.926240 10.662157 11.230174 31 H 7.246606 6.835789 9.184337 10.661541 11.338742 21 22 23 24 25 21 H 0.000000 22 H 1.779992 0.000000 23 H 1.779994 1.785909 0.000000 24 H 4.407698 4.414107 4.425142 0.000000 25 H 6.470322 5.972236 5.989422 2.472192 0.000000 26 H 8.116857 7.519856 7.226835 4.518595 2.284475 27 H 10.473783 9.697405 9.481849 6.920838 4.520646 28 O 12.443838 11.447353 11.361782 9.126592 6.696778 29 H 13.567945 12.322135 12.424967 10.703199 8.364610 30 H 12.297962 10.984698 11.060227 9.863080 7.697551 31 H 12.372391 11.035668 11.338431 9.645109 7.410472 26 27 28 29 30 26 H 0.000000 27 H 2.480272 0.000000 28 O 4.816036 2.446108 0.000000 29 H 6.744278 4.693770 2.477932 0.000000 30 H 6.170496 4.604323 3.084974 1.781972 0.000000 31 H 6.183142 4.606776 3.085902 1.782155 1.762374 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.469620 -1.244186 0.274350 2 6 0 -4.731712 0.031917 -0.058506 3 6 0 -3.236015 0.020314 -0.027170 4 6 0 -2.553212 1.196402 -0.333640 5 6 0 -1.171846 1.230506 -0.315866 6 6 0 -0.430504 0.090457 0.010858 7 6 0 -1.119160 -1.083572 0.317902 8 6 0 -2.504238 -1.119573 0.297510 9 1 0 -3.011830 -2.042605 0.548098 10 1 0 -0.562142 -1.968690 0.600614 11 6 0 1.047129 0.129130 0.033220 12 6 0 1.731083 1.272731 0.458456 13 6 0 3.109520 1.311759 0.485902 14 6 0 3.850926 0.201111 0.080599 15 6 0 3.190289 -0.944842 -0.350293 16 6 0 1.800944 -0.968359 -0.367057 17 1 0 1.297306 -1.857722 -0.727324 18 1 0 3.739043 -1.815135 -0.681282 19 8 0 5.199692 0.329523 0.142333 20 6 0 5.977551 -0.780319 -0.251326 21 1 0 7.014833 -0.481941 -0.124210 22 1 0 5.769361 -1.650580 0.377243 23 1 0 5.797962 -1.035839 -1.299285 24 1 0 3.641186 2.190352 0.827188 25 1 0 1.169783 2.135599 0.797168 26 1 0 -0.652109 2.143446 -0.581046 27 1 0 -3.131390 2.074342 -0.592939 28 8 0 -5.333843 1.035785 -0.360460 29 1 0 -6.537157 -1.058710 0.192055 30 1 0 -5.180076 -2.044975 -0.408808 31 1 0 -5.228380 -1.570853 1.287905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0889920 0.1656551 0.1558354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1064.2651745370 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.02D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.03D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001890 -0.000024 -0.000137 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382867452 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242860 -0.000838049 -0.000036581 2 6 0.000065789 0.002448785 -0.000036583 3 6 -0.000152494 -0.000712757 -0.000057665 4 6 0.000080233 0.000002816 0.000314953 5 6 -0.000582801 0.000165659 0.000118876 6 6 0.000296146 -0.000076981 0.000008782 7 6 -0.000102661 -0.000129199 -0.000183417 8 6 0.000050569 -0.000115031 -0.000159169 9 1 0.000044440 0.000000620 -0.000046061 10 1 -0.000343993 -0.000114183 -0.000173182 11 6 -0.000173706 0.000223185 -0.000434223 12 6 0.000444831 -0.000377452 0.000524748 13 6 0.000116327 -0.000054768 0.000048818 14 6 -0.000023347 -0.000084497 -0.000197405 15 6 0.000139261 0.000205610 -0.000029779 16 6 0.000181189 0.000304209 0.000015626 17 1 0.000250317 0.000076860 0.000214135 18 1 -0.000190869 -0.000098859 -0.000054482 19 8 -0.000657328 -0.000230798 0.000049663 20 6 0.000622952 0.000187454 0.000172205 21 1 0.000032649 0.000052072 -0.000035110 22 1 -0.000034309 -0.000002342 0.000027247 23 1 0.000015732 -0.000074269 0.000075050 24 1 0.000077176 -0.000021080 0.000196428 25 1 0.000314024 -0.000043562 0.000051074 26 1 -0.000293574 0.000108527 -0.000240837 27 1 -0.000008984 0.000039396 0.000026788 28 8 0.000117421 -0.000856752 -0.000227587 29 1 0.000024547 -0.000038454 -0.000138100 30 1 -0.000026845 0.000047428 0.000267442 31 1 -0.000039832 0.000006414 -0.000061654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448785 RMS 0.000353404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277402 RMS 0.000290966 Search for a local minimum. Step number 5 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.20D-05 DEPred=-1.61D-04 R= 2.60D-01 Trust test= 2.60D-01 RLast= 2.07D-01 DXMaxT set to 7.28D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00191 0.00237 0.00237 0.00366 0.00368 Eigenvalues --- 0.00953 0.01244 0.01275 0.01327 0.01518 Eigenvalues --- 0.01753 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01766 0.01772 0.01881 0.06991 Eigenvalues --- 0.07225 0.09712 0.10264 0.14197 0.15978 Eigenvalues --- 0.15994 0.15994 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16108 Eigenvalues --- 0.16161 0.16324 0.20977 0.21974 0.22107 Eigenvalues --- 0.22967 0.23162 0.24113 0.24901 0.24925 Eigenvalues --- 0.24999 0.25000 0.25042 0.25459 0.27812 Eigenvalues --- 0.28503 0.28914 0.29976 0.32192 0.34469 Eigenvalues --- 0.34654 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34838 0.34943 0.37469 0.38068 Eigenvalues --- 0.38244 0.38964 0.39304 0.40708 0.41763 Eigenvalues --- 0.41790 0.41790 0.41790 0.41928 0.46256 Eigenvalues --- 0.50944 0.75571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.54042590D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58370 0.41630 Iteration 1 RMS(Cart)= 0.01966714 RMS(Int)= 0.00046611 Iteration 2 RMS(Cart)= 0.00070254 RMS(Int)= 0.00022190 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85576 -0.00006 0.00046 -0.00094 -0.00048 2.85528 R2 2.05347 0.00002 -0.00007 0.00021 0.00014 2.05362 R3 2.06301 -0.00007 -0.00002 0.00000 -0.00002 2.06299 R4 2.06335 0.00000 -0.00007 0.00023 0.00015 2.06351 R5 2.82716 0.00020 0.00042 -0.00064 -0.00021 2.82695 R6 2.28453 -0.00021 0.00000 0.00109 0.00108 2.28561 R7 2.63434 0.00019 -0.00039 0.00152 0.00113 2.63547 R8 2.63226 0.00006 0.00016 -0.00030 -0.00014 2.63212 R9 2.61142 0.00001 0.00026 -0.00058 -0.00032 2.61110 R10 2.04606 0.00002 -0.00006 0.00025 0.00018 2.04625 R11 2.64295 0.00087 -0.00014 0.00146 0.00132 2.64427 R12 2.04746 -0.00024 -0.00017 0.00021 0.00005 2.04751 R13 2.63674 0.00062 0.00006 0.00077 0.00082 2.63756 R14 2.79360 0.00128 0.00103 -0.00147 -0.00044 2.79316 R15 2.61859 0.00014 0.00002 0.00024 0.00026 2.61884 R16 2.04722 -0.00021 -0.00015 0.00019 0.00004 2.04726 R17 2.04617 0.00004 -0.00006 0.00026 0.00020 2.04638 R18 2.64321 0.00099 -0.00056 0.00310 0.00254 2.64576 R19 2.62729 0.00068 0.00088 -0.00122 -0.00034 2.62695 R20 2.60643 -0.00004 0.00087 -0.00250 -0.00164 2.60479 R21 2.04783 -0.00020 -0.00011 0.00013 0.00002 2.04784 R22 2.63716 -0.00028 -0.00061 0.00256 0.00195 2.63911 R23 2.04499 0.00018 -0.00014 0.00057 0.00043 2.04541 R24 2.62891 0.00017 -0.00080 0.00140 0.00060 2.62951 R25 2.56298 0.00014 -0.00275 0.00631 0.00357 2.56655 R26 2.62605 0.00025 -0.00029 0.00106 0.00077 2.62682 R27 2.04239 -0.00017 0.00026 0.00000 0.00026 2.04265 R28 2.04790 -0.00016 -0.00023 0.00049 0.00025 2.04815 R29 2.66698 0.00053 -0.00057 0.00145 0.00088 2.66786 R30 2.05376 -0.00001 -0.00009 0.00029 0.00020 2.05396 R31 2.06646 -0.00003 -0.00016 0.00072 0.00056 2.06702 R32 2.06643 -0.00008 -0.00020 0.00073 0.00053 2.06696 A1 1.89535 0.00024 -0.00052 0.00192 0.00140 1.89676 A2 1.93058 -0.00045 -0.00015 -0.00062 -0.00077 1.92981 A3 1.92752 0.00014 0.00042 -0.00037 0.00004 1.92757 A4 1.91598 0.00006 -0.00007 0.00031 0.00024 1.91622 A5 1.91603 -0.00011 -0.00015 0.00033 0.00018 1.91622 A6 1.87846 0.00013 0.00048 -0.00160 -0.00112 1.87734 A7 2.06804 0.00022 0.00014 -0.00033 -0.00176 2.06628 A8 2.10948 -0.00025 -0.00022 0.00130 -0.00049 2.10899 A9 2.10554 0.00004 0.00012 0.00042 -0.00103 2.10451 A10 2.06978 0.00015 0.00051 -0.00121 -0.00070 2.06908 A11 2.13702 -0.00001 -0.00052 0.00174 0.00122 2.13824 A12 2.07639 -0.00014 0.00001 -0.00053 -0.00052 2.07586 A13 2.10320 0.00013 -0.00012 0.00060 0.00048 2.10368 A14 2.06597 -0.00004 0.00040 -0.00134 -0.00094 2.06503 A15 2.11398 -0.00009 -0.00029 0.00075 0.00046 2.11443 A16 2.10918 0.00028 0.00018 0.00013 0.00032 2.10949 A17 2.09112 -0.00044 -0.00053 0.00031 -0.00022 2.09090 A18 2.08260 0.00016 0.00030 -0.00041 -0.00011 2.08249 A19 2.06652 -0.00071 -0.00009 -0.00113 -0.00122 2.06529 A20 2.10834 0.00034 0.00002 0.00051 0.00053 2.10887 A21 2.10832 0.00037 0.00007 0.00063 0.00070 2.10902 A22 2.10826 0.00031 -0.00009 0.00098 0.00090 2.10915 A23 2.08417 0.00018 0.00035 -0.00046 -0.00011 2.08406 A24 2.09042 -0.00049 -0.00031 -0.00048 -0.00079 2.08963 A25 2.10283 0.00013 0.00010 -0.00005 0.00005 2.10288 A26 2.10049 -0.00002 -0.00052 0.00151 0.00099 2.10148 A27 2.07981 -0.00010 0.00042 -0.00144 -0.00103 2.07878 A28 2.11151 0.00025 -0.00005 0.00055 0.00050 2.11201 A29 2.11407 0.00047 -0.00020 0.00140 0.00120 2.11527 A30 2.05761 -0.00072 0.00024 -0.00194 -0.00170 2.05591 A31 2.11516 0.00033 -0.00026 0.00118 0.00092 2.11609 A32 2.08606 0.00007 0.00032 -0.00042 -0.00010 2.08596 A33 2.08163 -0.00040 -0.00010 -0.00071 -0.00081 2.08082 A34 2.09747 0.00009 -0.00058 0.00144 0.00086 2.09833 A35 2.11795 0.00004 -0.00039 0.00173 0.00134 2.11929 A36 2.06773 -0.00013 0.00097 -0.00317 -0.00220 2.06553 A37 2.08662 0.00002 0.00120 -0.00297 -0.00177 2.08484 A38 2.02613 -0.00079 0.00056 0.00072 0.00128 2.02741 A39 2.17044 0.00077 -0.00176 0.00226 0.00049 2.17093 A40 2.08571 0.00009 -0.00053 0.00133 0.00081 2.08651 A41 2.11420 0.00008 -0.00049 0.00068 0.00020 2.11439 A42 2.08324 -0.00018 0.00102 -0.00202 -0.00100 2.08223 A43 2.12380 0.00018 -0.00008 0.00097 0.00088 2.12468 A44 2.08468 0.00019 0.00012 0.00034 0.00046 2.08514 A45 2.07434 -0.00038 -0.00008 -0.00126 -0.00135 2.07300 A46 2.04987 0.00105 -0.00326 0.00493 0.00166 2.05154 A47 1.85201 0.00012 -0.00035 0.00164 0.00129 1.85330 A48 1.93968 -0.00004 -0.00046 0.00109 0.00063 1.94030 A49 1.93966 -0.00005 -0.00065 0.00144 0.00079 1.94044 A50 1.91025 -0.00001 0.00058 -0.00122 -0.00064 1.90961 A51 1.91027 -0.00006 0.00043 -0.00113 -0.00070 1.90957 A52 1.91096 0.00003 0.00046 -0.00179 -0.00133 1.90963 D1 -3.13056 -0.00031 -0.00419 -0.05228 -0.05645 3.09618 D2 -0.00554 0.00036 0.00479 0.04343 0.04820 0.04266 D3 -1.02691 -0.00036 -0.00470 -0.05105 -0.05574 -1.08265 D4 2.09811 0.00031 0.00428 0.04465 0.04891 2.14702 D5 1.05078 -0.00040 -0.00393 -0.05367 -0.05759 0.99319 D6 -2.10738 0.00027 0.00505 0.04203 0.04706 -2.06032 D7 -3.14140 0.00028 0.00817 0.02916 0.03729 -3.10410 D8 -0.00094 0.00030 0.00816 0.02988 0.03801 0.03707 D9 0.01673 -0.00039 -0.00080 -0.06633 -0.06709 -0.05036 D10 -3.12600 -0.00036 -0.00080 -0.06561 -0.06637 3.09081 D11 3.14078 0.00004 -0.00020 0.00145 0.00126 -3.14115 D12 -0.01015 0.00000 -0.00100 0.00210 0.00111 -0.00905 D13 0.00028 0.00002 -0.00019 0.00076 0.00057 0.00085 D14 3.13254 -0.00002 -0.00099 0.00141 0.00042 3.13295 D15 -3.13826 -0.00007 -0.00018 -0.00105 -0.00123 -3.13950 D16 -0.00867 -0.00003 -0.00102 0.00130 0.00028 -0.00839 D17 0.00219 -0.00004 -0.00019 -0.00033 -0.00052 0.00167 D18 3.13178 -0.00001 -0.00102 0.00202 0.00100 3.13278 D19 -0.00174 0.00002 0.00055 -0.00098 -0.00043 -0.00218 D20 3.11380 -0.00007 -0.00119 0.00027 -0.00092 3.11287 D21 -3.13374 0.00006 0.00136 -0.00164 -0.00027 -3.13401 D22 -0.01820 -0.00003 -0.00037 -0.00039 -0.00076 -0.01896 D23 0.00072 -0.00003 -0.00051 0.00074 0.00024 0.00096 D24 -3.13859 -0.00006 -0.00034 -0.00043 -0.00077 -3.13936 D25 -3.11494 0.00007 0.00123 -0.00051 0.00073 -3.11422 D26 0.02893 0.00004 0.00140 -0.00168 -0.00028 0.02865 D27 0.00176 0.00000 0.00012 -0.00031 -0.00019 0.00157 D28 -3.11152 0.00006 0.00176 -0.00210 -0.00034 -3.11186 D29 3.14108 0.00003 -0.00004 0.00086 0.00082 -3.14129 D30 0.02780 0.00009 0.00160 -0.00093 0.00067 0.02846 D31 0.61895 0.00046 0.04177 -0.03039 0.01138 0.63033 D32 -2.52271 0.00048 0.04215 -0.03050 0.01166 -2.51105 D33 -2.52031 0.00043 0.04194 -0.03159 0.01036 -2.50996 D34 0.62122 0.00045 0.04232 -0.03169 0.01063 0.63185 D35 -0.00324 0.00004 0.00022 0.00011 0.00033 -0.00291 D36 -3.13298 0.00000 0.00105 -0.00223 -0.00118 -3.13416 D37 3.10994 -0.00001 -0.00141 0.00191 0.00050 3.11043 D38 -0.01980 -0.00005 -0.00058 -0.00043 -0.00101 -0.02081 D39 3.13722 0.00002 -0.00013 0.00082 0.00068 3.13790 D40 0.02366 0.00006 0.00150 -0.00127 0.00023 0.02389 D41 -0.00431 0.00000 -0.00050 0.00092 0.00042 -0.00390 D42 -3.11788 0.00004 0.00114 -0.00117 -0.00003 -3.11791 D43 -3.14122 -0.00004 -0.00080 0.00088 0.00008 -3.14114 D44 0.02961 0.00003 0.00102 -0.00089 0.00013 0.02975 D45 0.00032 -0.00002 -0.00044 0.00078 0.00034 0.00066 D46 -3.11204 0.00006 0.00139 -0.00099 0.00040 -3.11164 D47 0.00447 0.00002 0.00099 -0.00191 -0.00092 0.00355 D48 -3.12683 -0.00002 0.00069 -0.00181 -0.00113 -3.12795 D49 3.11810 -0.00002 -0.00063 0.00017 -0.00046 3.11764 D50 -0.01320 -0.00006 -0.00094 0.00027 -0.00067 -0.01386 D51 -0.00054 -0.00001 -0.00055 0.00121 0.00066 0.00012 D52 -3.14052 -0.00006 -0.00102 0.00088 -0.00014 -3.14066 D53 3.13105 0.00003 -0.00026 0.00114 0.00088 3.13193 D54 -0.00894 -0.00002 -0.00072 0.00081 0.00008 -0.00885 D55 -0.00336 -0.00001 -0.00036 0.00044 0.00008 -0.00328 D56 3.12831 0.00000 -0.00030 0.00013 -0.00017 3.12813 D57 3.13648 0.00004 0.00014 0.00081 0.00095 3.13743 D58 -0.01504 0.00006 0.00020 0.00049 0.00069 -0.01434 D59 3.13339 0.00014 0.00539 0.00035 0.00574 3.13912 D60 -0.00651 0.00008 0.00490 0.00000 0.00490 -0.00161 D61 0.00349 0.00003 0.00086 -0.00145 -0.00059 0.00290 D62 3.11601 -0.00004 -0.00094 0.00033 -0.00062 3.11540 D63 -3.12836 0.00002 0.00082 -0.00116 -0.00034 -3.12870 D64 -0.01583 -0.00005 -0.00099 0.00062 -0.00037 -0.01621 D65 -3.13506 0.00002 -0.00023 0.00480 0.00457 -3.13049 D66 -1.05990 0.00006 0.00000 0.00491 0.00492 -1.05498 D67 1.07295 0.00004 -0.00018 0.00439 0.00421 1.07716 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.117144 0.001800 NO RMS Displacement 0.019635 0.001200 NO Predicted change in Energy=-1.053929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074875 -0.030276 0.122769 2 6 0 0.090934 0.011731 1.633049 3 6 0 1.414409 0.018553 2.330370 4 6 0 1.433094 0.011367 3.724856 5 6 0 2.632497 0.017793 4.410844 6 6 0 3.851908 0.028996 3.724613 7 6 0 3.826643 0.034699 2.329116 8 6 0 2.624184 0.031275 1.640199 9 1 0 2.637491 0.028835 0.557386 10 1 0 4.760378 0.015315 1.780085 11 6 0 5.134501 0.033031 4.459217 12 6 0 5.283019 -0.679717 5.655101 13 6 0 6.478161 -0.682796 6.341835 14 6 0 7.571457 0.035941 5.853472 15 6 0 7.443810 0.754605 4.668808 16 6 0 6.232285 0.743442 3.987387 17 1 0 6.139217 1.327334 3.079031 18 1 0 8.268397 1.330283 4.272516 19 8 0 8.707847 -0.025445 6.594715 20 6 0 9.832297 0.688101 6.126137 21 1 0 10.628417 0.503578 6.842737 22 1 0 10.142194 0.333118 5.139024 23 1 0 9.627522 1.761502 6.078694 24 1 0 6.600014 -1.242833 7.260024 25 1 0 4.451992 -1.261093 6.036862 26 1 0 2.633129 0.039096 5.494128 27 1 0 0.486813 0.009723 4.251225 28 8 0 -0.937733 -0.052166 2.266007 29 1 0 -0.957607 -0.076549 -0.213112 30 1 0 0.558717 0.856662 -0.290782 31 1 0 0.621263 -0.903214 -0.240298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.582680 1.495957 0.000000 4 C 3.849874 2.485367 1.394631 0.000000 5 C 4.993128 3.765066 2.410832 1.381734 0.000000 6 C 5.219461 4.303470 2.808099 2.418878 1.399286 7 C 4.352925 3.800074 2.412289 2.770869 2.399971 8 C 2.967382 2.533335 1.392857 2.401018 2.770690 9 H 2.599883 2.764471 2.153951 3.388768 3.853477 10 H 4.970182 4.671759 3.390919 3.853955 3.383604 11 C 6.663978 5.781457 4.286174 3.773615 2.502518 12 C 7.625827 6.603995 5.148550 4.361808 3.009978 13 C 8.950120 7.965657 6.498102 5.725657 4.359895 14 C 9.436318 8.588992 7.093786 6.497008 5.145370 15 C 8.693890 7.989523 6.508744 6.129614 4.874236 16 C 7.310788 6.617742 5.146174 4.861800 3.696533 17 H 6.881776 6.356367 4.959558 4.929144 3.973123 18 H 9.284682 8.693461 7.243598 6.982896 5.788362 19 O 10.789547 9.943375 8.448717 7.820453 6.456086 20 C 11.478840 10.748928 9.258346 8.761891 7.431599 21 H 12.522788 11.765258 10.271058 9.722007 8.371668 22 H 11.253702 10.650023 9.173970 8.829033 7.551505 23 H 11.398973 10.666394 9.194729 8.703573 7.399502 24 H 9.746186 8.695107 7.265196 6.384942 5.044620 25 H 7.459931 6.327122 4.960090 4.009773 2.755005 26 H 5.949872 4.622924 3.390438 2.138031 1.083494 27 H 4.149149 2.647936 2.133119 1.082827 2.151628 28 O 2.370511 1.209493 2.354085 2.784438 4.165544 29 H 1.086727 2.124981 3.479196 4.607687 5.854803 30 H 1.091690 2.152639 2.881852 4.195761 5.206683 31 H 1.091961 2.151233 2.843777 4.149455 5.150382 6 7 8 9 10 6 C 0.000000 7 C 1.395737 0.000000 8 C 2.419110 1.385831 0.000000 9 H 3.392069 2.133810 1.082897 0.000000 10 H 2.146322 1.083361 2.140829 2.449861 0.000000 11 C 1.478075 2.499565 3.774726 4.632425 2.705187 12 C 2.505422 3.700486 4.867685 5.786844 3.971395 13 C 3.775408 4.862845 6.121145 6.979757 4.924196 14 C 4.285690 5.142443 6.498247 7.238273 4.949251 15 C 3.784148 4.367645 5.737986 6.366414 4.011494 16 C 2.499136 3.006542 4.362897 5.019772 2.751157 17 H 2.708181 2.753412 4.013162 4.506315 2.304312 18 H 4.636693 5.018418 6.361891 6.870448 4.499728 19 O 5.640975 6.482677 7.846108 8.561630 6.226142 20 C 6.478178 7.135277 8.515395 9.121997 6.713060 21 H 7.474557 8.176597 9.558097 10.177716 7.765483 22 H 6.454514 6.918874 8.297793 8.797986 6.351962 23 H 6.473098 7.119788 8.469987 9.074553 6.724307 24 H 4.654972 5.799786 7.000929 7.889491 5.915820 25 H 2.714945 3.977125 4.933736 5.914473 4.454714 26 H 2.148652 3.382573 3.853947 4.936754 4.280172 27 H 3.406105 3.853517 3.374355 4.274369 4.936590 28 O 5.007472 4.765586 3.617436 3.963354 5.719190 29 H 6.216772 5.418889 4.034305 3.678248 6.056123 30 H 5.258663 4.268352 2.945523 2.392904 4.759233 31 H 5.198711 4.213791 2.901935 2.360125 4.696585 11 12 13 14 15 11 C 0.000000 12 C 1.400074 0.000000 13 C 2.421174 1.378397 0.000000 14 C 2.807617 2.405923 1.396559 0.000000 15 C 2.428479 2.774721 2.407826 1.391475 0.000000 16 C 1.390122 2.389092 2.763700 2.403375 1.390054 17 H 2.142332 3.376013 3.847258 3.378836 2.134800 18 H 3.396914 3.855402 3.396986 2.158812 1.080923 19 O 4.163241 3.611149 2.338281 1.358157 2.432157 20 C 5.027626 4.773754 3.629891 2.368767 2.798767 21 H 6.007137 5.602137 4.345458 3.246895 3.864026 22 H 5.062527 4.990366 3.987979 2.684668 2.771287 23 H 5.079130 5.001369 3.995286 2.693639 2.787511 24 H 3.408823 2.151128 1.082386 2.134795 3.378780 25 H 2.151637 1.083673 2.129037 3.383340 3.858185 26 H 2.707017 2.750368 4.003000 4.951386 4.933129 27 H 4.652398 5.044778 6.383297 7.263612 7.009211 28 O 6.456737 7.111788 8.485608 9.234933 8.756403 29 H 7.678310 8.587500 9.931038 10.467141 9.752322 30 H 6.646703 7.748098 9.022270 9.359699 8.486015 31 H 6.582652 7.519152 8.813417 9.290923 8.567079 16 17 18 19 20 16 C 0.000000 17 H 1.083836 0.000000 18 H 2.138090 2.440865 0.000000 19 O 3.676650 4.559375 2.724651 0.000000 20 C 4.187767 4.830353 2.508803 1.411772 0.000000 21 H 5.247526 5.915823 3.585968 2.007478 1.086909 22 H 4.096587 4.610408 2.292661 2.074838 1.093819 23 H 4.115537 4.621120 2.301185 2.074912 1.093788 24 H 3.845863 4.929380 4.281312 2.523416 3.932157 25 H 3.374605 4.277318 4.938937 4.466579 5.723199 26 H 3.964883 4.448022 5.908955 6.173950 7.255940 27 H 5.798138 5.921133 7.892869 8.548601 9.555813 28 O 7.416556 7.255842 9.523133 10.572400 11.464822 29 H 8.367266 7.948208 10.354670 11.822442 12.537655 30 H 7.106682 6.535989 8.971464 10.704976 11.278499 31 H 7.215842 6.814771 9.156017 10.624534 11.309594 21 22 23 24 25 21 H 0.000000 22 H 1.779917 0.000000 23 H 1.779866 1.785539 0.000000 24 H 4.410455 4.419197 4.425763 0.000000 25 H 6.473926 5.977125 5.993659 2.471933 0.000000 26 H 8.121522 7.523205 7.227028 4.527461 2.300721 27 H 10.479120 9.701503 9.484774 6.927697 4.530576 28 O 12.451149 11.452836 11.377636 9.120061 6.688048 29 H 13.577831 12.329590 12.450310 10.692315 8.350395 30 H 12.345469 11.027236 11.119001 9.895444 7.725384 31 H 12.340647 11.005170 11.320030 9.597688 7.362425 26 27 28 29 30 26 H 0.000000 27 H 2.480392 0.000000 28 O 4.814577 2.444228 0.000000 29 H 6.743838 4.692984 2.479319 0.000000 30 H 6.199740 4.620855 3.098790 1.782177 0.000000 31 H 6.149731 4.585336 3.071858 1.782398 1.761710 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.471722 -1.235756 0.297315 2 6 0 -4.733309 0.025622 -0.085623 3 6 0 -3.237918 0.014209 -0.046112 4 6 0 -2.554016 1.189759 -0.354907 5 6 0 -1.172931 1.225156 -0.331681 6 6 0 -0.431201 0.086981 0.003574 7 6 0 -1.121401 -1.086032 0.313005 8 6 0 -2.506487 -1.123350 0.287087 9 1 0 -3.013349 -2.046579 0.538890 10 1 0 -0.565503 -1.969855 0.601976 11 6 0 1.046093 0.126491 0.030901 12 6 0 1.729169 1.268648 0.465746 13 6 0 3.106607 1.309224 0.497276 14 6 0 3.852129 0.201589 0.087740 15 6 0 3.192905 -0.942156 -0.352117 16 6 0 1.803238 -0.966878 -0.373715 17 1 0 1.302902 -1.855065 -0.741804 18 1 0 3.742741 -1.810486 -0.686895 19 8 0 5.202490 0.331055 0.153737 20 6 0 5.984677 -0.772521 -0.250496 21 1 0 7.021231 -0.475684 -0.113327 22 1 0 5.774066 -1.652356 0.364299 23 1 0 5.812181 -1.014757 -1.303083 24 1 0 3.637573 2.186127 0.844659 25 1 0 1.166564 2.129150 0.808322 26 1 0 -0.653086 2.137275 -0.599557 27 1 0 -3.132361 2.065844 -0.620438 28 8 0 -5.334644 1.046554 -0.328461 29 1 0 -6.539811 -1.039185 0.258300 30 1 0 -5.220471 -2.049606 -0.385552 31 1 0 -5.190445 -1.551611 1.304040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0905729 0.1654607 0.1557278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8971880231 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.05D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.09D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 0.000002 -0.000052 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382548025 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359345 0.003585086 -0.000358057 2 6 -0.000268749 -0.011477021 0.000330722 3 6 -0.000026509 0.003282236 0.000662733 4 6 -0.000056945 0.000162286 -0.000147190 5 6 -0.000043988 -0.000055953 0.000083214 6 6 -0.000446465 0.000011740 -0.000340321 7 6 0.000114460 -0.000387037 0.000153442 8 6 0.000093080 0.000394183 -0.000172366 9 1 -0.000044260 0.000133141 0.000033531 10 1 -0.000258032 -0.000116783 -0.000105149 11 6 0.000352619 -0.000225292 0.000552254 12 6 -0.000394210 -0.000025132 -0.000388427 13 6 0.001781247 0.000236613 0.000457745 14 6 0.000343219 0.000136591 -0.000087116 15 6 0.000353936 0.000076161 0.000362984 16 6 0.000260597 0.000347804 -0.000167745 17 1 0.000159994 -0.000012915 0.000212786 18 1 -0.000175221 -0.000110957 0.000043684 19 8 -0.001757539 -0.000257023 -0.000575166 20 6 0.000333755 0.000291011 -0.000324795 21 1 -0.000151119 -0.000058714 0.000023256 22 1 -0.000121888 -0.000050114 0.000238283 23 1 -0.000139985 -0.000251221 0.000095714 24 1 -0.000127974 -0.000047226 0.000063438 25 1 0.000197137 -0.000000892 -0.000002583 26 1 -0.000219622 0.000044200 -0.000202455 27 1 0.000086359 0.000053514 0.000050735 28 8 0.000637491 0.004173069 -0.000635170 29 1 0.000077517 0.000095286 -0.000059114 30 1 0.000024722 0.000061086 -0.000551743 31 1 -0.000224284 -0.000007726 0.000752874 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477021 RMS 0.001411845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838300 RMS 0.000520515 Search for a local minimum. Step number 6 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.19D-04 DEPred=-1.05D-04 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.70D-01 DXMaxT set to 3.64D-01 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00359 0.00367 0.00604 Eigenvalues --- 0.01242 0.01273 0.01326 0.01515 0.01698 Eigenvalues --- 0.01746 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01766 0.01769 0.01855 0.03504 0.06114 Eigenvalues --- 0.07272 0.08753 0.09953 0.10253 0.15989 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16142 Eigenvalues --- 0.16290 0.16437 0.18684 0.21992 0.22054 Eigenvalues --- 0.22968 0.23160 0.24113 0.24838 0.24910 Eigenvalues --- 0.24993 0.25000 0.25050 0.25404 0.27365 Eigenvalues --- 0.28496 0.28564 0.29732 0.32011 0.34099 Eigenvalues --- 0.34640 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34837 0.34856 0.34878 0.35824 0.37946 Eigenvalues --- 0.38207 0.38786 0.39129 0.40668 0.41775 Eigenvalues --- 0.41790 0.41790 0.41796 0.41925 0.43203 Eigenvalues --- 0.52862 0.73486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.67323744D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.11800 0.48108 0.40092 Iteration 1 RMS(Cart)= 0.03524901 RMS(Int)= 0.00060427 Iteration 2 RMS(Cart)= 0.00082335 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00010 0.00087 -0.00040 0.00047 2.85575 R2 2.05362 -0.00006 -0.00019 -0.00001 -0.00021 2.05341 R3 2.06299 0.00026 -0.00001 -0.00013 -0.00014 2.06286 R4 2.06351 -0.00036 -0.00020 -0.00018 -0.00039 2.06312 R5 2.82695 0.00036 0.00059 0.00010 0.00070 2.82765 R6 2.28561 -0.00109 -0.00096 -0.00162 -0.00258 2.28303 R7 2.63547 -0.00019 -0.00137 -0.00067 -0.00204 2.63343 R8 2.63212 0.00005 0.00028 0.00012 0.00040 2.63252 R9 2.61110 0.00001 0.00053 0.00031 0.00085 2.61195 R10 2.04625 -0.00005 -0.00022 -0.00006 -0.00029 2.04596 R11 2.64427 0.00028 -0.00130 0.00004 -0.00125 2.64301 R12 2.04751 -0.00020 -0.00020 -0.00030 -0.00050 2.04700 R13 2.63756 0.00010 -0.00067 -0.00010 -0.00077 2.63679 R14 2.79316 0.00104 0.00138 0.00351 0.00489 2.79804 R15 2.61884 0.00009 -0.00021 0.00010 -0.00011 2.61873 R16 2.04726 -0.00017 -0.00018 -0.00025 -0.00042 2.04683 R17 2.04638 -0.00004 -0.00024 -0.00006 -0.00030 2.04608 R18 2.64576 0.00000 -0.00278 -0.00091 -0.00369 2.64207 R19 2.62695 0.00058 0.00115 0.00029 0.00144 2.62838 R20 2.60479 0.00044 0.00228 0.00118 0.00346 2.60825 R21 2.04784 -0.00015 -0.00012 -0.00033 -0.00045 2.04739 R22 2.63911 -0.00112 -0.00231 -0.00326 -0.00557 2.63355 R23 2.04541 0.00006 -0.00051 0.00018 -0.00033 2.04508 R24 2.62951 -0.00046 -0.00130 0.00124 -0.00006 2.62944 R25 2.56655 -0.00183 -0.00579 0.00332 -0.00247 2.56407 R26 2.62682 0.00000 -0.00096 0.00003 -0.00093 2.62590 R27 2.04265 -0.00021 0.00002 -0.00151 -0.00149 2.04115 R28 2.04815 -0.00020 -0.00045 -0.00030 -0.00075 2.04740 R29 2.66786 -0.00009 -0.00133 0.00291 0.00158 2.66945 R30 2.05396 -0.00009 -0.00026 -0.00021 -0.00047 2.05349 R31 2.06702 -0.00023 -0.00065 -0.00082 -0.00147 2.06555 R32 2.06696 -0.00022 -0.00066 -0.00080 -0.00146 2.06550 A1 1.89676 0.00012 -0.00174 0.00030 -0.00144 1.89532 A2 1.92981 0.00094 0.00054 -0.00125 -0.00071 1.92910 A3 1.92757 -0.00118 0.00037 -0.00083 -0.00047 1.92710 A4 1.91622 -0.00029 -0.00028 -0.00018 -0.00046 1.91576 A5 1.91622 0.00023 -0.00030 -0.00021 -0.00051 1.91570 A6 1.87734 0.00017 0.00145 0.00216 0.00361 1.88095 A7 2.06628 0.00067 0.00169 0.00242 0.00420 2.07049 A8 2.10899 -0.00033 0.00022 -0.00161 -0.00130 2.10769 A9 2.10451 -0.00009 0.00103 -0.00062 0.00050 2.10500 A10 2.06908 0.00022 0.00111 0.00091 0.00201 2.07109 A11 2.13824 -0.00014 -0.00158 -0.00154 -0.00312 2.13512 A12 2.07586 -0.00008 0.00047 0.00063 0.00111 2.07697 A13 2.10368 0.00005 -0.00054 -0.00043 -0.00096 2.10272 A14 2.06503 0.00007 0.00121 0.00114 0.00235 2.06738 A15 2.11443 -0.00012 -0.00068 -0.00070 -0.00138 2.11305 A16 2.10949 0.00017 -0.00010 -0.00006 -0.00016 2.10934 A17 2.09090 -0.00031 -0.00032 -0.00072 -0.00103 2.08987 A18 2.08249 0.00014 0.00039 0.00082 0.00121 2.08370 A19 2.06529 -0.00032 0.00099 0.00038 0.00137 2.06667 A20 2.10887 0.00012 -0.00045 0.00000 -0.00045 2.10842 A21 2.10902 0.00020 -0.00055 -0.00038 -0.00092 2.10810 A22 2.10915 0.00010 -0.00087 -0.00036 -0.00124 2.10792 A23 2.08406 0.00018 0.00043 0.00083 0.00127 2.08533 A24 2.08963 -0.00028 0.00040 -0.00040 0.00000 2.08963 A25 2.10288 0.00008 0.00005 -0.00017 -0.00012 2.10276 A26 2.10148 -0.00009 -0.00138 -0.00049 -0.00186 2.09962 A27 2.07878 0.00001 0.00130 0.00067 0.00198 2.08076 A28 2.11201 -0.00001 -0.00049 -0.00027 -0.00076 2.11125 A29 2.11527 0.00027 -0.00125 -0.00033 -0.00158 2.11369 A30 2.05591 -0.00026 0.00173 0.00060 0.00234 2.05824 A31 2.11609 0.00006 -0.00106 0.00017 -0.00090 2.11519 A32 2.08596 0.00008 0.00039 0.00024 0.00064 2.08660 A33 2.08082 -0.00014 0.00062 -0.00035 0.00027 2.08109 A34 2.09833 -0.00019 -0.00132 -0.00047 -0.00179 2.09654 A35 2.11929 -0.00004 -0.00156 -0.00126 -0.00282 2.11647 A36 2.06553 0.00022 0.00288 0.00174 0.00462 2.07014 A37 2.08484 0.00061 0.00272 0.00078 0.00349 2.08834 A38 2.02741 -0.00111 -0.00059 -0.00622 -0.00680 2.02061 A39 2.17093 0.00051 -0.00213 0.00544 0.00331 2.17424 A40 2.08651 -0.00015 -0.00122 0.00007 -0.00115 2.08536 A41 2.11439 0.00012 -0.00064 0.00124 0.00059 2.11499 A42 2.08223 0.00004 0.00187 -0.00129 0.00057 2.08281 A43 2.12468 -0.00006 -0.00086 -0.00115 -0.00201 2.12268 A44 2.08514 0.00020 -0.00029 0.00033 0.00004 2.08518 A45 2.07300 -0.00014 0.00111 0.00088 0.00199 2.07499 A46 2.05154 -0.00004 -0.00461 0.00814 0.00353 2.05507 A47 1.85330 -0.00014 -0.00148 -0.00086 -0.00234 1.85096 A48 1.94030 -0.00009 -0.00100 -0.00070 -0.00170 1.93860 A49 1.94044 -0.00023 -0.00132 -0.00070 -0.00202 1.93843 A50 1.90961 0.00011 0.00112 0.00017 0.00129 1.91090 A51 1.90957 0.00015 0.00103 0.00024 0.00127 1.91084 A52 1.90963 0.00020 0.00162 0.00179 0.00341 1.91304 D1 3.09618 0.00148 0.04576 0.00004 0.04579 -3.14122 D2 0.04266 -0.00173 -0.03790 -0.00246 -0.04035 0.00231 D3 -1.08265 0.00178 0.04463 -0.00075 0.04387 -1.03878 D4 2.14702 -0.00143 -0.03902 -0.00325 -0.04227 2.10476 D5 0.99319 0.00184 0.04701 0.00061 0.04761 1.04080 D6 -2.06032 -0.00137 -0.03665 -0.00189 -0.03853 -2.09885 D7 -3.10410 -0.00136 -0.02503 -0.00615 -0.03120 -3.13530 D8 0.03707 -0.00141 -0.02566 -0.00575 -0.03143 0.00564 D9 -0.05036 0.00182 0.05840 -0.00371 0.05471 0.00435 D10 3.09081 0.00178 0.05777 -0.00330 0.05448 -3.13789 D11 -3.14115 -0.00019 -0.00130 0.00007 -0.00123 3.14081 D12 -0.00905 -0.00010 -0.00194 0.00108 -0.00086 -0.00991 D13 0.00085 -0.00014 -0.00068 -0.00032 -0.00100 -0.00015 D14 3.13295 -0.00006 -0.00132 0.00069 -0.00064 3.13232 D15 -3.13950 0.00019 0.00091 -0.00099 -0.00008 -3.13958 D16 -0.00839 0.00012 -0.00123 0.00099 -0.00024 -0.00863 D17 0.00167 0.00014 0.00027 -0.00058 -0.00031 0.00136 D18 3.13278 0.00007 -0.00187 0.00140 -0.00047 3.13231 D19 -0.00218 0.00008 0.00091 0.00083 0.00174 -0.00044 D20 3.11287 0.00003 -0.00033 0.00278 0.00244 3.11532 D21 -3.13401 -0.00001 0.00155 -0.00021 0.00134 -3.13267 D22 -0.01896 -0.00006 0.00032 0.00173 0.00205 -0.01691 D23 0.00096 -0.00002 -0.00070 -0.00043 -0.00112 -0.00016 D24 -3.13936 -0.00003 0.00035 -0.00164 -0.00129 -3.14065 D25 -3.11422 0.00004 0.00055 -0.00234 -0.00179 -3.11601 D26 0.02865 0.00002 0.00159 -0.00355 -0.00196 0.02669 D27 0.00157 0.00002 0.00028 -0.00048 -0.00020 0.00138 D28 -3.11186 0.00004 0.00200 -0.00337 -0.00138 -3.11323 D29 -3.14129 0.00003 -0.00076 0.00073 -0.00003 -3.14132 D30 0.02846 0.00005 0.00095 -0.00216 -0.00121 0.02726 D31 0.63033 0.00033 0.03019 0.02093 0.05112 0.68145 D32 -2.51105 0.00035 0.03031 0.02120 0.05151 -2.45954 D33 -2.50996 0.00032 0.03126 0.01969 0.05095 -2.45901 D34 0.63185 0.00034 0.03138 0.01995 0.05134 0.68318 D35 -0.00291 -0.00008 -0.00008 0.00099 0.00091 -0.00200 D36 -3.13416 -0.00001 0.00205 -0.00096 0.00110 -3.13306 D37 3.11043 -0.00009 -0.00180 0.00391 0.00211 3.11255 D38 -0.02081 -0.00003 0.00034 0.00196 0.00230 -0.01851 D39 3.13790 0.00000 -0.00073 0.00051 -0.00022 3.13768 D40 0.02389 0.00005 0.00124 -0.00225 -0.00101 0.02289 D41 -0.00390 -0.00002 -0.00085 0.00025 -0.00060 -0.00449 D42 -3.11791 0.00003 0.00112 -0.00251 -0.00138 -3.11929 D43 -3.14114 -0.00005 -0.00084 -0.00070 -0.00154 3.14050 D44 0.02975 0.00002 0.00086 -0.00333 -0.00246 0.02729 D45 0.00066 -0.00003 -0.00072 -0.00044 -0.00116 -0.00051 D46 -3.11164 0.00004 0.00098 -0.00307 -0.00208 -3.11372 D47 0.00355 0.00004 0.00177 -0.00003 0.00173 0.00528 D48 -3.12795 0.00000 0.00165 -0.00195 -0.00029 -3.12825 D49 3.11764 0.00000 -0.00020 0.00273 0.00252 3.12016 D50 -0.01386 -0.00004 -0.00032 0.00081 0.00050 -0.01337 D51 0.00012 -0.00002 -0.00111 -0.00001 -0.00112 -0.00100 D52 -3.14066 -0.00004 -0.00086 -0.00093 -0.00179 3.14073 D53 3.13193 0.00002 -0.00103 0.00184 0.00081 3.13274 D54 -0.00885 -0.00001 -0.00077 0.00091 0.00014 -0.00871 D55 -0.00328 -0.00003 -0.00042 -0.00018 -0.00060 -0.00388 D56 3.12813 -0.00001 -0.00014 0.00145 0.00131 3.12945 D57 3.13743 0.00000 -0.00070 0.00082 0.00013 3.13756 D58 -0.01434 0.00002 -0.00042 0.00246 0.00204 -0.01230 D59 3.13912 0.00002 0.00013 0.00442 0.00454 -3.13952 D60 -0.00161 -0.00001 0.00040 0.00344 0.00384 0.00223 D61 0.00290 0.00005 0.00135 0.00041 0.00176 0.00466 D62 3.11540 -0.00001 -0.00037 0.00301 0.00264 3.11804 D63 -3.12870 0.00003 0.00109 -0.00120 -0.00012 -3.12881 D64 -0.01621 -0.00003 -0.00063 0.00139 0.00077 -0.01544 D65 -3.13049 -0.00004 -0.00425 -0.00016 -0.00441 -3.13490 D66 -1.05498 -0.00005 -0.00433 -0.00085 -0.00519 -1.06017 D67 1.07716 -0.00001 -0.00388 0.00046 -0.00343 1.07373 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.147360 0.001800 NO RMS Displacement 0.035185 0.001200 NO Predicted change in Energy=-4.107060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069491 -0.032201 0.124021 2 6 0 0.090829 0.004138 1.634633 3 6 0 1.414150 0.010203 2.333045 4 6 0 1.434618 0.036016 3.726206 5 6 0 2.635974 0.041510 4.409683 6 6 0 3.853146 0.020836 3.721055 7 6 0 3.826426 -0.005699 2.326234 8 6 0 2.622462 -0.009782 1.640067 9 1 0 2.631049 -0.038659 0.557747 10 1 0 4.758380 -0.048711 1.775965 11 6 0 5.139416 0.025551 4.454430 12 6 0 5.298143 -0.709409 5.633153 13 6 0 6.496451 -0.712000 6.318042 14 6 0 7.575343 0.031066 5.842644 15 6 0 7.438065 0.773886 4.674106 16 6 0 6.226521 0.760760 3.993754 17 1 0 6.123257 1.360025 3.097062 18 1 0 8.254525 1.367356 4.289564 19 8 0 8.709364 -0.034213 6.584788 20 6 0 9.828496 0.705446 6.142164 21 1 0 10.619646 0.512876 6.861768 22 1 0 10.149669 0.376646 5.150460 23 1 0 9.608249 1.775816 6.120248 24 1 0 6.624400 -1.290154 7.223885 25 1 0 4.475033 -1.308038 6.004585 26 1 0 2.638269 0.086360 5.491979 27 1 0 0.490499 0.060238 4.255584 28 8 0 -0.938467 0.025814 2.266813 29 1 0 -0.965160 -0.031391 -0.207997 30 1 0 0.589797 0.834891 -0.287151 31 1 0 0.574082 -0.928286 -0.242517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511200 0.000000 3 C 2.586444 1.496326 0.000000 4 C 3.852786 2.486254 1.393551 0.000000 5 C 4.995915 3.765642 2.409619 1.382182 0.000000 6 C 5.220872 4.302146 2.806312 2.418581 1.398622 7 C 4.354883 3.799091 2.412338 2.771716 2.400035 8 C 2.969269 2.531677 1.393067 2.401051 2.770124 9 H 2.598026 2.759390 2.152885 3.387648 3.852774 10 H 4.971405 4.669989 3.390824 3.854610 3.383670 11 C 6.667827 5.782728 4.286971 3.775706 2.503893 12 C 7.625480 6.604046 5.147229 4.372520 3.024550 13 C 8.951751 7.967381 6.498582 5.735791 4.371830 14 C 9.436338 8.586386 7.090700 6.495217 5.143040 15 C 8.697639 7.988290 6.507790 6.122446 4.864810 16 C 7.315234 6.616996 5.145893 4.853779 3.685424 17 H 6.886606 6.353527 4.957967 4.912450 3.952544 18 H 9.290064 8.692120 7.242967 6.971440 5.774116 19 O 10.788370 9.939046 8.443900 7.816544 6.451580 20 C 11.489141 10.753224 9.262504 8.760262 7.427966 21 H 12.529969 11.765957 10.271474 9.717196 8.365042 22 H 11.271301 10.662085 9.185935 8.837231 7.557558 23 H 11.411028 10.669623 9.198019 8.692904 7.385558 24 H 9.744606 8.694968 7.263467 6.397368 5.059704 25 H 7.457720 6.327679 4.958526 4.030089 2.783367 26 H 5.952113 4.623346 3.388678 2.137584 1.083228 27 H 4.153987 2.651842 2.133492 1.082676 2.151083 28 O 2.368734 1.208127 2.353600 2.785940 4.167585 29 H 1.086618 2.124067 3.481341 4.608843 5.856317 30 H 1.091618 2.152295 2.867943 4.178392 5.184260 31 H 1.091755 2.150962 2.867053 4.173866 5.180238 6 7 8 9 10 6 C 0.000000 7 C 1.395329 0.000000 8 C 2.417856 1.385774 0.000000 9 H 3.391692 2.134844 1.082740 0.000000 10 H 2.146546 1.083137 2.140591 2.451467 0.000000 11 C 1.480660 2.500828 3.775837 4.634670 2.706452 12 C 2.505473 3.687394 4.857312 5.772612 3.950413 13 C 3.777361 4.854115 6.114274 6.969629 4.908290 14 C 4.284390 5.140124 6.495718 7.237475 4.947679 15 C 3.785107 4.377693 5.745394 6.380599 4.031947 16 C 2.500953 3.021348 4.372964 5.037126 2.780157 17 H 2.708542 2.781153 4.031720 4.538717 2.364894 18 H 4.637721 5.034681 6.374675 6.893970 4.532820 19 O 5.637983 6.479134 7.842272 8.559857 6.223766 20 C 6.483462 7.147860 8.526861 9.140167 6.733389 21 H 7.476076 8.184609 9.565264 10.191298 7.780438 22 H 6.466530 6.935838 8.314507 8.820155 6.374492 23 H 6.477445 7.141276 8.488910 9.105770 6.761873 24 H 4.654929 5.784935 6.988124 7.870863 5.890929 25 H 2.714251 3.955634 4.915943 5.888943 4.421246 26 H 2.148579 3.382623 3.853144 4.935822 4.280407 27 H 3.405094 3.854237 3.375069 4.273843 4.937123 28 O 5.007434 4.765367 3.615839 3.958094 5.718440 29 H 6.217415 5.420543 4.035696 3.676838 6.057666 30 H 5.232384 4.244071 2.925641 2.375637 4.734373 31 H 5.230965 4.245867 2.929784 2.379700 4.728242 11 12 13 14 15 11 C 0.000000 12 C 1.398123 0.000000 13 C 2.420450 1.380225 0.000000 14 C 2.803731 2.403711 1.393613 0.000000 15 C 2.427354 2.774743 2.407701 1.391442 0.000000 16 C 1.390881 2.389751 2.764814 2.402118 1.389564 17 H 2.142712 3.375667 3.848023 3.378300 2.135263 18 H 3.395810 3.854656 3.395477 2.158475 1.080132 19 O 4.157706 3.605263 2.329706 1.356850 2.433091 20 C 5.029729 4.773364 3.625274 2.370907 2.806072 21 H 6.005471 5.596594 4.335515 3.246311 3.869942 22 H 5.070538 4.994978 3.986778 2.688066 2.781638 23 H 5.080240 4.999061 3.988939 2.693311 2.793723 24 H 3.406778 2.150965 1.082212 2.134886 3.379894 25 H 2.150080 1.083434 2.130645 3.381027 3.857997 26 H 2.708495 2.779948 4.025585 4.949821 4.917281 27 H 4.653297 5.059990 6.396995 7.260484 6.996651 28 O 6.459592 7.125174 8.499108 9.234260 8.747626 29 H 7.681622 8.591141 9.936200 10.466822 9.751799 30 H 6.620926 7.720323 8.995000 9.328365 8.456747 31 H 6.619169 7.542424 8.840937 9.325621 8.613062 16 17 18 19 20 16 C 0.000000 17 H 1.083439 0.000000 18 H 2.137349 2.442216 0.000000 19 O 3.675588 4.560272 2.727513 0.000000 20 C 4.194395 4.840446 2.519451 1.412611 0.000000 21 H 5.252285 5.925217 3.597244 2.006290 1.086661 22 H 4.108114 4.625524 2.305259 2.073784 1.093040 23 H 4.121698 4.632246 2.313182 2.073644 1.093016 24 H 3.846855 4.930037 4.281343 2.516526 3.926674 25 H 3.375066 4.276551 4.937974 4.459688 5.721242 26 H 3.946523 4.416220 5.884648 6.169843 7.246060 27 H 5.784568 5.895725 7.873360 8.543058 9.548490 28 O 7.406722 7.234458 9.508015 10.570201 11.463322 29 H 8.366749 7.943872 10.353122 11.821098 12.544739 30 H 7.078440 6.507522 8.943037 10.672688 11.256394 31 H 7.262846 6.868952 9.208634 10.658061 11.361224 21 22 23 24 25 21 H 0.000000 22 H 1.779892 0.000000 23 H 1.779830 1.786422 0.000000 24 H 4.398185 4.416428 4.418319 0.000000 25 H 6.465814 5.980734 5.989443 2.471192 0.000000 26 H 8.109292 7.524762 7.199278 4.558896 2.362374 27 H 10.468844 9.705693 9.463273 6.946878 4.561545 28 O 12.447522 11.462341 11.364184 9.137904 6.712383 29 H 13.582545 12.345808 12.454303 10.696671 8.355938 30 H 12.321064 11.007668 11.102818 9.866505 7.698906 31 H 12.387944 11.067019 11.375988 9.616884 7.374816 26 27 28 29 30 26 H 0.000000 27 H 2.478360 0.000000 28 O 4.816472 2.449151 0.000000 29 H 6.744501 4.695838 2.475615 0.000000 30 H 6.176964 4.609380 3.084304 1.781741 0.000000 31 H 6.178577 4.606199 3.081371 1.781819 1.763812 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.475665 -1.230282 0.299511 2 6 0 -4.733011 0.032495 -0.071414 3 6 0 -3.237198 0.021890 -0.033692 4 6 0 -2.551797 1.188202 -0.368244 5 6 0 -1.170187 1.220539 -0.345087 6 6 0 -0.432067 0.088033 0.013733 7 6 0 -1.123768 -1.076650 0.348407 8 6 0 -2.508916 -1.110465 0.324099 9 1 0 -3.020132 -2.025309 0.596208 10 1 0 -0.570338 -1.955980 0.654476 11 6 0 1.047928 0.124320 0.039294 12 6 0 1.731942 1.250775 0.506168 13 6 0 3.111339 1.287877 0.536330 14 6 0 3.850328 0.193412 0.091134 15 6 0 3.190220 -0.936272 -0.382345 16 6 0 1.800963 -0.959266 -0.400400 17 1 0 1.297018 -1.834972 -0.791575 18 1 0 3.738419 -1.793946 -0.743671 19 8 0 5.199049 0.325246 0.159053 20 6 0 5.988950 -0.758782 -0.284128 21 1 0 7.022604 -0.455843 -0.140532 22 1 0 5.787516 -1.658027 0.303681 23 1 0 5.813443 -0.965710 -1.342930 24 1 0 3.641886 2.154433 0.908866 25 1 0 1.171496 2.101737 0.874397 26 1 0 -0.649010 2.126109 -0.630919 27 1 0 -3.126397 2.060394 -0.653378 28 8 0 -5.333234 1.031374 -0.390075 29 1 0 -6.542596 -1.041798 0.216614 30 1 0 -5.192899 -2.049626 -0.364077 31 1 0 -5.231912 -1.529376 1.320812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0922675 0.1652161 0.1558910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8561591082 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.09D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.28D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001141 0.000042 0.000132 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382922568 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008938 0.000055480 0.000137076 2 6 0.000534751 -0.000070048 -0.000389643 3 6 0.000046524 -0.000000119 -0.000844474 4 6 0.000217949 -0.000006231 0.000562744 5 6 -0.000436058 -0.000095569 0.000031422 6 6 0.000977362 -0.000013122 0.000400561 7 6 -0.000069465 0.000081584 -0.000103292 8 6 -0.000199123 0.000038004 0.000041944 9 1 0.000126675 0.000019727 -0.000075781 10 1 0.000126272 -0.000030283 -0.000015208 11 6 -0.000714915 0.000499016 -0.001135059 12 6 0.000630923 -0.000260702 0.000896822 13 6 -0.001831012 -0.000475771 -0.000337639 14 6 0.001253359 0.000338291 0.000285171 15 6 0.000250123 -0.000183590 0.000382164 16 6 -0.000323014 -0.000357518 0.000156781 17 1 0.000069321 0.000131857 -0.000086700 18 1 0.000371358 0.000220603 -0.000066312 19 8 0.000199159 0.000187964 -0.000186852 20 6 -0.000784665 -0.000416678 0.000151747 21 1 0.000130214 0.000061591 -0.000019782 22 1 0.000103545 0.000071956 -0.000230498 23 1 0.000003368 0.000227587 -0.000138341 24 1 0.000237510 0.000033840 0.000076833 25 1 -0.000114828 -0.000071519 0.000002640 26 1 0.000085728 0.000026259 0.000116479 27 1 -0.000113611 -0.000022606 -0.000069891 28 8 -0.000992112 0.000035663 0.000684674 29 1 -0.000004064 -0.000001106 -0.000061416 30 1 0.000112536 -0.000060222 -0.000085476 31 1 0.000097249 0.000035662 -0.000080694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831012 RMS 0.000403836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451106 RMS 0.000264283 Search for a local minimum. Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.75D-04 DEPred=-4.11D-04 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 6.1204D-01 5.2087D-01 Trust test= 9.12D-01 RLast= 1.74D-01 DXMaxT set to 5.21D-01 ITU= 1 -1 0 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00363 0.00368 0.00729 Eigenvalues --- 0.01243 0.01275 0.01327 0.01517 0.01740 Eigenvalues --- 0.01747 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01766 Eigenvalues --- 0.01766 0.01771 0.01856 0.03554 0.06815 Eigenvalues --- 0.07292 0.09720 0.10277 0.11272 0.15956 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16069 0.16128 Eigenvalues --- 0.16302 0.16446 0.19045 0.21993 0.22065 Eigenvalues --- 0.22970 0.23163 0.24079 0.24924 0.24976 Eigenvalues --- 0.24991 0.25000 0.25048 0.25330 0.28182 Eigenvalues --- 0.28499 0.28990 0.29196 0.32086 0.34627 Eigenvalues --- 0.34736 0.34806 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34838 0.34860 0.34972 0.37618 0.38136 Eigenvalues --- 0.38224 0.38886 0.39250 0.41036 0.41704 Eigenvalues --- 0.41787 0.41790 0.41790 0.41914 0.46948 Eigenvalues --- 0.54704 0.75742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.74938572D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54179 0.06343 0.25149 0.14329 Iteration 1 RMS(Cart)= 0.00721276 RMS(Int)= 0.00002089 Iteration 2 RMS(Cart)= 0.00002794 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85575 0.00007 0.00013 -0.00061 -0.00047 2.85528 R2 2.05341 0.00002 0.00001 0.00009 0.00010 2.05351 R3 2.06286 0.00003 0.00006 0.00007 0.00013 2.06299 R4 2.06312 0.00004 0.00009 0.00011 0.00020 2.06332 R5 2.82765 0.00012 -0.00009 -0.00027 -0.00036 2.82729 R6 2.28303 0.00121 0.00075 0.00025 0.00101 2.28404 R7 2.63343 0.00054 0.00035 0.00102 0.00137 2.63480 R8 2.63252 0.00008 -0.00007 -0.00031 -0.00038 2.63213 R9 2.61195 0.00001 -0.00017 -0.00064 -0.00081 2.61114 R10 2.04596 0.00007 0.00004 0.00012 0.00016 2.04612 R11 2.64301 0.00035 0.00001 0.00112 0.00112 2.64414 R12 2.04700 0.00012 0.00016 0.00007 0.00022 2.04723 R13 2.63679 0.00021 0.00005 0.00049 0.00054 2.63733 R14 2.79804 -0.00058 -0.00171 -0.00128 -0.00299 2.79505 R15 2.61873 0.00022 -0.00004 0.00005 0.00000 2.61874 R16 2.04683 0.00012 0.00013 0.00007 0.00020 2.04703 R17 2.04608 0.00007 0.00004 0.00015 0.00019 2.04627 R18 2.64207 0.00080 0.00049 0.00228 0.00278 2.64485 R19 2.62838 -0.00003 -0.00022 -0.00061 -0.00083 2.62755 R20 2.60825 -0.00044 -0.00064 -0.00191 -0.00255 2.60570 R21 2.04739 0.00013 0.00016 0.00006 0.00023 2.04762 R22 2.63355 0.00112 0.00157 0.00168 0.00325 2.63680 R23 2.04508 0.00007 -0.00007 0.00036 0.00030 2.04538 R24 2.62944 -0.00027 -0.00048 0.00008 -0.00040 2.62904 R25 2.56407 -0.00054 -0.00122 0.00007 -0.00115 2.56293 R26 2.62590 0.00034 0.00002 0.00062 0.00064 2.62654 R27 2.04115 0.00043 0.00067 0.00026 0.00093 2.04208 R28 2.04740 0.00014 0.00016 0.00024 0.00041 2.04781 R29 2.66945 -0.00037 -0.00127 -0.00055 -0.00182 2.66763 R30 2.05349 0.00007 0.00011 0.00016 0.00026 2.05376 R31 2.06555 0.00023 0.00040 0.00055 0.00095 2.06650 R32 2.06550 0.00023 0.00039 0.00054 0.00093 2.06643 A1 1.89532 0.00008 -0.00008 0.00145 0.00137 1.89670 A2 1.92910 0.00007 0.00058 -0.00006 0.00052 1.92962 A3 1.92710 0.00004 0.00034 -0.00043 -0.00009 1.92702 A4 1.91576 -0.00002 0.00009 0.00026 0.00035 1.91610 A5 1.91570 -0.00003 0.00011 0.00011 0.00022 1.91592 A6 1.88095 -0.00015 -0.00105 -0.00134 -0.00239 1.87856 A7 2.07049 -0.00039 -0.00118 -0.00088 -0.00198 2.06851 A8 2.10769 0.00027 0.00071 0.00061 0.00140 2.10909 A9 2.10500 0.00012 0.00022 0.00027 0.00058 2.10558 A10 2.07109 -0.00015 -0.00047 -0.00072 -0.00120 2.06990 A11 2.13512 0.00027 0.00077 0.00144 0.00220 2.13733 A12 2.07697 -0.00012 -0.00030 -0.00071 -0.00101 2.07596 A13 2.10272 0.00009 0.00021 0.00057 0.00078 2.10351 A14 2.06738 -0.00016 -0.00057 -0.00113 -0.00170 2.06568 A15 2.11305 0.00007 0.00035 0.00056 0.00092 2.11396 A16 2.10934 0.00000 0.00001 0.00034 0.00035 2.10969 A17 2.08987 0.00009 0.00038 -0.00006 0.00032 2.09019 A18 2.08370 -0.00009 -0.00041 -0.00029 -0.00069 2.08300 A19 2.06667 -0.00009 -0.00018 -0.00126 -0.00144 2.06523 A20 2.10842 0.00001 0.00001 0.00054 0.00054 2.10896 A21 2.10810 0.00008 0.00017 0.00072 0.00090 2.10899 A22 2.10792 0.00011 0.00018 0.00091 0.00109 2.10901 A23 2.08533 -0.00010 -0.00042 -0.00026 -0.00067 2.08465 A24 2.08963 0.00000 0.00021 -0.00065 -0.00045 2.08918 A25 2.10276 0.00002 0.00007 0.00014 0.00021 2.10297 A26 2.09962 0.00011 0.00028 0.00100 0.00128 2.10090 A27 2.08076 -0.00014 -0.00036 -0.00114 -0.00150 2.07927 A28 2.11125 -0.00003 0.00013 0.00038 0.00051 2.11176 A29 2.11369 0.00017 0.00018 0.00135 0.00154 2.11523 A30 2.05824 -0.00014 -0.00032 -0.00173 -0.00205 2.05620 A31 2.11519 0.00000 -0.00004 0.00087 0.00082 2.11601 A32 2.08660 -0.00004 -0.00014 -0.00028 -0.00042 2.08618 A33 2.08109 0.00004 0.00016 -0.00059 -0.00042 2.08067 A34 2.09654 0.00006 0.00028 0.00082 0.00109 2.09764 A35 2.11647 0.00022 0.00063 0.00151 0.00214 2.11861 A36 2.07014 -0.00028 -0.00091 -0.00232 -0.00324 2.06691 A37 2.08834 -0.00013 -0.00049 -0.00154 -0.00203 2.08631 A38 2.02061 0.00108 0.00281 0.00071 0.00351 2.02412 A39 2.17424 -0.00095 -0.00232 0.00083 -0.00149 2.17275 A40 2.08536 0.00003 0.00003 0.00057 0.00060 2.08596 A41 2.11499 -0.00011 -0.00052 0.00043 -0.00009 2.11489 A42 2.08281 0.00008 0.00048 -0.00099 -0.00051 2.08230 A43 2.12268 0.00018 0.00054 0.00102 0.00156 2.12424 A44 2.08518 0.00001 -0.00016 0.00043 0.00027 2.08545 A45 2.07499 -0.00019 -0.00041 -0.00145 -0.00185 2.07313 A46 2.05507 -0.00145 -0.00340 0.00061 -0.00278 2.05228 A47 1.85096 0.00021 0.00044 0.00122 0.00166 1.85261 A48 1.93860 0.00010 0.00037 0.00083 0.00120 1.93980 A49 1.93843 0.00006 0.00039 0.00079 0.00118 1.93961 A50 1.91090 -0.00008 -0.00014 -0.00075 -0.00089 1.91001 A51 1.91084 -0.00005 -0.00016 -0.00061 -0.00077 1.91007 A52 1.91304 -0.00021 -0.00088 -0.00143 -0.00231 1.91073 D1 -3.14122 0.00000 -0.00013 0.00193 0.00179 -3.13943 D2 0.00231 -0.00001 0.00111 0.00020 0.00130 0.00362 D3 -1.03878 0.00008 0.00028 0.00312 0.00341 -1.03537 D4 2.10476 0.00007 0.00153 0.00139 0.00292 2.10768 D5 1.04080 -0.00004 -0.00043 0.00114 0.00071 1.04151 D6 -2.09885 -0.00005 0.00081 -0.00059 0.00022 -2.09863 D7 -3.13530 0.00001 0.00238 -0.00240 -0.00002 -3.13532 D8 0.00564 0.00001 0.00220 -0.00223 -0.00002 0.00562 D9 0.00435 0.00002 0.00114 -0.00067 0.00047 0.00482 D10 -3.13789 0.00002 0.00096 -0.00050 0.00046 -3.13743 D11 3.14081 -0.00001 0.00000 0.00006 0.00006 3.14087 D12 -0.00991 0.00000 -0.00039 0.00051 0.00013 -0.00978 D13 -0.00015 0.00000 0.00017 -0.00011 0.00006 -0.00009 D14 3.13232 0.00000 -0.00021 0.00034 0.00013 3.13245 D15 -3.13958 0.00002 0.00046 0.00019 0.00065 -3.13892 D16 -0.00863 0.00001 -0.00035 0.00095 0.00060 -0.00803 D17 0.00136 0.00001 0.00028 0.00037 0.00065 0.00201 D18 3.13231 0.00000 -0.00053 0.00112 0.00059 3.13290 D19 -0.00044 -0.00001 -0.00044 -0.00020 -0.00064 -0.00108 D20 3.11532 -0.00001 -0.00116 -0.00047 -0.00164 3.11368 D21 -3.13267 -0.00001 -0.00004 -0.00066 -0.00070 -3.13337 D22 -0.01691 -0.00001 -0.00076 -0.00093 -0.00169 -0.01860 D23 -0.00016 0.00001 0.00025 0.00025 0.00050 0.00034 D24 -3.14065 0.00002 0.00078 -0.00012 0.00066 -3.13999 D25 -3.11601 0.00001 0.00096 0.00052 0.00148 -3.11453 D26 0.02669 0.00002 0.00149 0.00015 0.00164 0.02832 D27 0.00138 0.00000 0.00021 0.00001 0.00022 0.00159 D28 -3.11323 0.00001 0.00137 -0.00004 0.00133 -3.11191 D29 -3.14132 -0.00001 -0.00032 0.00038 0.00006 -3.14126 D30 0.02726 0.00000 0.00084 0.00033 0.00117 0.02842 D31 0.68145 -0.00008 -0.01354 0.00347 -0.01007 0.67138 D32 -2.45954 -0.00008 -0.01370 0.00355 -0.01014 -2.46968 D33 -2.45901 -0.00007 -0.01300 0.00309 -0.00990 -2.46891 D34 0.68318 -0.00007 -0.01315 0.00318 -0.00998 0.67321 D35 -0.00200 -0.00002 -0.00047 -0.00032 -0.00079 -0.00279 D36 -3.13306 0.00000 0.00033 -0.00108 -0.00076 -3.13382 D37 3.11255 -0.00003 -0.00165 -0.00026 -0.00191 3.11063 D38 -0.01851 -0.00002 -0.00085 -0.00102 -0.00188 -0.02039 D39 3.13768 -0.00001 -0.00021 0.00020 -0.00001 3.13767 D40 0.02289 0.00000 0.00089 -0.00003 0.00086 0.02375 D41 -0.00449 0.00000 -0.00006 0.00012 0.00006 -0.00443 D42 -3.11929 0.00000 0.00104 -0.00010 0.00093 -3.11836 D43 3.14050 0.00001 0.00040 0.00021 0.00061 3.14112 D44 0.02729 0.00002 0.00143 0.00036 0.00178 0.02907 D45 -0.00051 0.00001 0.00025 0.00029 0.00054 0.00004 D46 -3.11372 0.00002 0.00127 0.00044 0.00171 -3.11201 D47 0.00528 0.00000 -0.00009 -0.00059 -0.00068 0.00460 D48 -3.12825 0.00001 0.00081 -0.00083 -0.00001 -3.12826 D49 3.12016 -0.00001 -0.00119 -0.00036 -0.00155 3.11861 D50 -0.01337 0.00000 -0.00029 -0.00060 -0.00088 -0.01425 D51 -0.00100 0.00001 0.00006 0.00064 0.00070 -0.00030 D52 3.14073 0.00001 0.00052 0.00014 0.00066 3.14140 D53 3.13274 0.00000 -0.00081 0.00089 0.00008 3.13282 D54 -0.00871 0.00001 -0.00035 0.00039 0.00004 -0.00867 D55 -0.00388 0.00000 0.00012 -0.00023 -0.00011 -0.00399 D56 3.12945 -0.00001 -0.00064 -0.00027 -0.00090 3.12854 D57 3.13756 -0.00001 -0.00038 0.00032 -0.00007 3.13749 D58 -0.01230 -0.00002 -0.00114 0.00028 -0.00086 -0.01316 D59 -3.13952 -0.00003 -0.00249 -0.00017 -0.00267 3.14100 D60 0.00223 -0.00002 -0.00201 -0.00070 -0.00271 -0.00048 D61 0.00466 -0.00001 -0.00028 -0.00024 -0.00052 0.00415 D62 3.11804 -0.00001 -0.00129 -0.00035 -0.00164 3.11640 D63 -3.12881 0.00000 0.00047 -0.00021 0.00026 -3.12856 D64 -0.01544 0.00000 -0.00055 -0.00032 -0.00087 -0.01631 D65 -3.13490 -0.00001 0.00014 -0.00044 -0.00030 -3.13520 D66 -1.06017 0.00006 0.00044 -0.00016 0.00028 -1.05989 D67 1.07373 -0.00010 -0.00015 -0.00086 -0.00101 1.07272 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.030010 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-1.756949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070779 -0.029286 0.123920 2 6 0 0.090614 0.000614 1.634444 3 6 0 1.414483 0.008379 2.331390 4 6 0 1.434696 0.028284 3.725378 5 6 0 2.635032 0.035215 4.409769 6 6 0 3.853654 0.021166 3.722332 7 6 0 3.826776 0.000375 2.327134 8 6 0 2.623467 -0.004296 1.639820 9 1 0 2.634771 -0.027935 0.557297 10 1 0 4.759187 -0.038739 1.777139 11 6 0 5.137995 0.026569 4.455893 12 6 0 5.295192 -0.704015 5.639275 13 6 0 6.491626 -0.706225 6.324722 14 6 0 7.575034 0.032226 5.847363 15 6 0 7.439329 0.769780 4.675562 16 6 0 6.227753 0.756599 3.994577 17 1 0 6.127737 1.354059 3.096051 18 1 0 8.257247 1.360509 4.288528 19 8 0 8.709377 -0.030838 6.588094 20 6 0 9.827190 0.703062 6.135726 21 1 0 10.621747 0.516582 6.853389 22 1 0 10.145303 0.366583 5.145059 23 1 0 9.609120 1.774149 6.104367 24 1 0 6.619604 -1.280049 7.233496 25 1 0 4.470838 -1.300089 6.012400 26 1 0 2.636552 0.076958 5.492310 27 1 0 0.489459 0.046725 4.253161 28 8 0 -0.938893 0.016395 2.267472 29 1 0 -0.963151 -0.028958 -0.210518 30 1 0 0.591239 0.839528 -0.283590 31 1 0 0.578367 -0.922436 -0.245941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.584547 1.496137 0.000000 4 C 3.851505 2.485826 1.394277 0.000000 5 C 4.994804 3.765328 2.410419 1.381754 0.000000 6 C 5.221232 4.303507 2.807924 2.418970 1.399216 7 C 4.354601 3.799833 2.412310 2.770905 2.399758 8 C 2.968972 2.532864 1.392864 2.400789 2.770255 9 H 2.600360 2.762932 2.153561 3.388226 3.852990 10 H 4.971358 4.670919 3.390642 3.853876 3.383525 11 C 6.666768 5.782500 4.287002 3.774663 2.503403 12 C 7.626854 6.604757 5.148739 4.370662 3.022349 13 C 8.951842 7.966887 6.498826 5.733117 4.369221 14 C 9.437978 8.588727 7.093308 6.496659 5.144930 15 C 8.697787 7.990222 6.509505 6.124401 4.867392 16 C 7.314912 6.618627 5.147193 4.855543 3.687875 17 H 6.887232 6.357277 4.960880 4.917150 3.957802 18 H 9.289443 8.694100 7.244450 6.974177 5.777577 19 O 10.789390 9.940962 8.446097 7.817904 6.453459 20 C 11.483279 10.749693 9.259006 8.757799 7.426444 21 H 12.526239 11.764709 10.270367 9.717241 8.366038 22 H 11.263419 10.656225 9.179992 8.832022 7.553451 23 H 11.401671 10.664315 9.192681 8.690733 7.384677 24 H 9.746671 8.695815 7.265258 6.395459 5.057684 25 H 7.459870 6.328088 4.960164 4.026562 2.778785 26 H 5.950974 4.622852 3.389627 2.137492 1.083346 27 H 4.151108 2.649317 2.133154 1.082760 2.151312 28 O 2.369882 1.208660 2.354258 2.785599 4.166862 29 H 1.086673 2.124894 3.480780 4.609146 5.856457 30 H 1.091688 2.152500 2.864727 4.176286 5.181856 31 H 1.091860 2.150760 2.864985 4.172355 5.179055 6 7 8 9 10 6 C 0.000000 7 C 1.395612 0.000000 8 C 2.418856 1.385776 0.000000 9 H 3.391981 2.134010 1.082840 0.000000 10 H 2.146475 1.083242 2.140407 2.449750 0.000000 11 C 1.479079 2.500319 3.775457 4.633374 2.706193 12 C 2.505711 3.690893 4.860387 5.775935 3.955501 13 C 3.776298 4.856070 6.115854 6.971270 4.911964 14 C 4.285388 5.142224 6.497905 7.238413 4.949824 15 C 3.784989 4.376945 5.745212 6.378107 4.029606 16 C 2.500265 3.019426 4.372039 5.033876 2.776019 17 H 2.709297 2.778150 4.030590 4.533872 2.356342 18 H 4.637461 5.032504 6.373211 6.889274 4.527846 19 O 5.638559 6.480475 7.843751 8.559870 6.224898 20 C 6.478625 7.141716 8.520983 9.131491 6.725489 21 H 7.473689 8.180775 9.561647 10.184746 7.774722 22 H 6.459746 6.928102 8.306761 8.809728 6.365330 23 H 6.470891 7.130868 8.479057 9.091702 6.747838 24 H 4.655310 5.788934 6.991843 7.875171 5.896934 25 H 2.714966 3.960708 4.920499 5.894715 4.428497 26 H 2.148783 3.382431 3.853369 4.936128 4.280357 27 H 3.405913 3.853494 3.374336 4.274032 4.936453 28 O 5.008508 4.766070 3.617289 3.962037 5.719404 29 H 6.218635 5.420695 4.035862 3.678937 6.057724 30 H 5.230725 4.241316 2.922584 2.373943 4.731780 31 H 5.231164 4.245522 2.929421 2.382041 4.727899 11 12 13 14 15 11 C 0.000000 12 C 1.399592 0.000000 13 C 2.421121 1.378875 0.000000 14 C 2.806311 2.404793 1.395333 0.000000 15 C 2.428324 2.774552 2.407584 1.391229 0.000000 16 C 1.390442 2.389162 2.763885 2.402644 1.389904 17 H 2.142659 3.375913 3.847271 3.378110 2.134598 18 H 3.396636 3.854938 3.396305 2.158638 1.080622 19 O 4.159850 3.606950 2.333224 1.356243 2.431417 20 C 5.026731 4.771303 3.625989 2.367568 2.799715 21 H 6.004967 5.597867 4.339659 3.244865 3.864559 22 H 5.065934 4.991393 3.986461 2.685388 2.775840 23 H 5.075674 4.996758 3.989935 2.690326 2.785360 24 H 3.408445 2.151145 1.082369 2.134543 3.378872 25 H 2.151241 1.083553 2.129273 3.382061 3.857906 26 H 2.708121 2.774867 4.020931 4.951431 4.920747 27 H 4.652999 5.057667 6.394085 7.262718 7.000138 28 O 6.458937 7.124034 8.496827 9.235953 8.749920 29 H 7.681306 8.593173 9.936888 10.469110 9.752612 30 H 6.617900 7.719458 8.992981 9.328114 8.455436 31 H 6.618010 7.545324 8.842341 9.327008 8.611481 16 17 18 19 20 16 C 0.000000 17 H 1.083655 0.000000 18 H 2.137746 2.440666 0.000000 19 O 3.674895 4.558198 2.725486 0.000000 20 C 4.188476 4.832118 2.511792 1.411648 0.000000 21 H 5.247628 5.917353 3.589092 2.006790 1.086801 22 H 4.101576 4.616750 2.299194 2.074168 1.093543 23 H 4.113425 4.620224 2.301289 2.074007 1.093510 24 H 3.846047 4.929392 4.281034 2.518775 3.927650 25 H 3.374660 4.277255 4.938361 4.461798 5.719994 26 H 3.949917 4.422829 5.889720 6.171837 7.246466 27 H 5.787816 5.902390 7.878186 8.545467 9.548196 28 O 7.408887 7.239693 9.511062 10.571619 11.460517 29 H 8.367139 7.945240 10.353152 11.822814 12.539622 30 H 7.076714 6.506884 8.941105 10.671539 11.248512 31 H 7.260628 6.866357 9.205348 10.658908 11.353794 21 22 23 24 25 21 H 0.000000 22 H 1.779856 0.000000 23 H 1.779865 1.785779 0.000000 24 H 4.403352 4.416278 4.420437 0.000000 25 H 6.468480 5.977427 5.988434 2.471573 0.000000 26 H 8.112283 7.522354 7.202207 4.553889 2.351884 27 H 10.471161 9.702223 9.464628 6.944164 4.556338 28 O 12.447057 11.456987 11.360988 9.136358 6.709904 29 H 13.579626 12.338412 12.445959 10.699380 8.358751 30 H 12.314700 10.998820 11.090613 9.866123 7.698620 31 H 12.383083 11.056705 11.364528 9.621144 7.379755 26 27 28 29 30 26 H 0.000000 27 H 2.479196 0.000000 28 O 4.815294 2.446236 0.000000 29 H 6.744725 4.694702 2.478523 0.000000 30 H 6.174613 4.606626 3.086547 1.782060 0.000000 31 H 6.177575 4.603161 3.082325 1.782087 1.762413 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474792 -1.232176 0.296155 2 6 0 -4.733502 0.032545 -0.069824 3 6 0 -3.237876 0.019973 -0.032810 4 6 0 -2.552308 1.188334 -0.362866 5 6 0 -1.171124 1.221498 -0.341021 6 6 0 -0.431144 0.087893 0.012780 7 6 0 -1.123165 -1.078225 0.342946 8 6 0 -2.508296 -1.113129 0.319133 9 1 0 -3.017209 -2.030500 0.587423 10 1 0 -0.569232 -1.958290 0.646357 11 6 0 1.047257 0.125002 0.037804 12 6 0 1.732159 1.255376 0.498262 13 6 0 3.110179 1.293682 0.528073 14 6 0 3.852180 0.196268 0.089814 15 6 0 3.191870 -0.935935 -0.376689 16 6 0 1.802285 -0.959408 -0.394997 17 1 0 1.300365 -1.838039 -0.782801 18 1 0 3.740172 -1.796035 -0.733533 19 8 0 5.200550 0.326179 0.156285 20 6 0 5.984584 -0.764439 -0.277986 21 1 0 7.020423 -0.466234 -0.139257 22 1 0 5.780527 -1.658727 0.317367 23 1 0 5.806835 -0.981641 -1.334865 24 1 0 3.642176 2.161904 0.895077 25 1 0 1.171406 2.108045 0.862403 26 1 0 -0.650466 2.128157 -0.624787 27 1 0 -3.128682 2.060974 -0.643331 28 8 0 -5.333519 1.033529 -0.384259 29 1 0 -6.542226 -1.045990 0.213826 30 1 0 -5.189897 -2.049637 -0.368958 31 1 0 -5.230274 -1.535211 1.316223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0911075 0.1652740 0.1558624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8799464754 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.08D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.26D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 -0.000011 -0.000023 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382938267 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033610 -0.000001740 -0.000115607 2 6 0.000143462 0.000044178 -0.000194585 3 6 0.000041384 0.000001476 0.000131878 4 6 -0.000122461 -0.000027013 -0.000004956 5 6 0.000072213 0.000001259 0.000165780 6 6 -0.000191090 -0.000012011 -0.000170423 7 6 0.000242692 -0.000008600 0.000129837 8 6 -0.000112800 0.000026960 -0.000175171 9 1 -0.000004987 -0.000010877 -0.000022695 10 1 0.000038265 0.000018811 -0.000020337 11 6 0.000241922 -0.000007135 0.000136793 12 6 -0.000317217 -0.000070339 -0.000058468 13 6 0.000377745 -0.000015381 0.000174167 14 6 -0.000127382 0.000117983 -0.000203932 15 6 0.000307287 -0.000011940 0.000235698 16 6 -0.000165077 0.000064487 -0.000188353 17 1 0.000019351 0.000001214 -0.000016504 18 1 0.000011626 0.000000376 -0.000006115 19 8 -0.000204949 -0.000149147 0.000069487 20 6 0.000222510 0.000195946 -0.000122941 21 1 -0.000024585 -0.000007715 0.000005155 22 1 -0.000068993 -0.000009975 0.000050409 23 1 -0.000040231 -0.000076001 0.000025749 24 1 -0.000034252 -0.000031117 0.000018218 25 1 -0.000064843 0.000000109 -0.000014497 26 1 0.000005080 -0.000023578 0.000028028 27 1 0.000002075 0.000008827 0.000025832 28 8 -0.000204920 -0.000014720 0.000096469 29 1 0.000027345 -0.000004649 -0.000026533 30 1 -0.000013024 0.000023860 0.000030765 31 1 -0.000022535 -0.000023548 0.000016852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377745 RMS 0.000115162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271783 RMS 0.000065168 Search for a local minimum. Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.57D-05 DEPred=-1.76D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.7600D-01 7.5913D-02 Trust test= 8.94D-01 RLast= 2.53D-02 DXMaxT set to 5.21D-01 ITU= 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00241 0.00365 0.00368 0.00739 Eigenvalues --- 0.01244 0.01274 0.01327 0.01517 0.01746 Eigenvalues --- 0.01761 0.01763 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01766 Eigenvalues --- 0.01769 0.01773 0.01878 0.03581 0.06982 Eigenvalues --- 0.07276 0.09687 0.10261 0.14211 0.15914 Eigenvalues --- 0.15994 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16042 0.16073 0.16133 Eigenvalues --- 0.16300 0.16446 0.21384 0.21992 0.22403 Eigenvalues --- 0.22977 0.23180 0.24087 0.24905 0.24952 Eigenvalues --- 0.25000 0.25008 0.25081 0.25356 0.28456 Eigenvalues --- 0.28713 0.29101 0.30906 0.32259 0.34615 Eigenvalues --- 0.34787 0.34794 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34838 0.34950 0.35036 0.37736 0.38111 Eigenvalues --- 0.38326 0.38430 0.39218 0.40568 0.41713 Eigenvalues --- 0.41790 0.41790 0.41826 0.42316 0.45538 Eigenvalues --- 0.53425 0.76739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17739339D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74262 0.12523 0.01828 0.07100 0.04286 Iteration 1 RMS(Cart)= 0.00242054 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00008 0.00016 0.00008 0.00024 2.85552 R2 2.05351 -0.00002 -0.00002 -0.00001 -0.00003 2.05348 R3 2.06299 -0.00001 -0.00002 0.00000 -0.00002 2.06297 R4 2.06332 0.00000 -0.00002 0.00001 -0.00001 2.06330 R5 2.82729 0.00019 0.00007 0.00050 0.00057 2.82786 R6 2.28404 0.00023 -0.00004 0.00034 0.00029 2.28433 R7 2.63480 0.00013 -0.00025 0.00048 0.00023 2.63503 R8 2.63213 0.00011 0.00008 0.00020 0.00028 2.63241 R9 2.61114 0.00016 0.00016 0.00023 0.00039 2.61153 R10 2.04612 0.00001 -0.00003 0.00006 0.00003 2.04615 R11 2.64414 0.00009 -0.00029 0.00048 0.00020 2.64433 R12 2.04723 0.00003 -0.00001 0.00007 0.00005 2.04728 R13 2.63733 -0.00002 -0.00012 0.00012 0.00000 2.63732 R14 2.79505 0.00017 0.00028 0.00047 0.00075 2.79580 R15 2.61874 0.00022 -0.00001 0.00049 0.00048 2.61921 R16 2.04703 0.00004 -0.00001 0.00010 0.00008 2.04711 R17 2.04627 0.00002 -0.00004 0.00009 0.00005 2.04632 R18 2.64485 0.00003 -0.00057 0.00060 0.00002 2.64487 R19 2.62755 0.00010 0.00015 0.00015 0.00031 2.62786 R20 2.60570 0.00027 0.00048 0.00021 0.00068 2.60638 R21 2.04762 0.00004 -0.00001 0.00009 0.00008 2.04770 R22 2.63680 0.00000 -0.00039 0.00020 -0.00019 2.63661 R23 2.04538 0.00003 -0.00010 0.00017 0.00007 2.04545 R24 2.62904 -0.00012 -0.00004 -0.00015 -0.00019 2.62885 R25 2.56293 -0.00009 -0.00007 0.00003 -0.00004 2.56289 R26 2.62654 0.00021 -0.00016 0.00058 0.00042 2.62696 R27 2.04208 0.00001 -0.00004 0.00004 0.00000 2.04208 R28 2.04781 0.00001 -0.00006 0.00007 0.00002 2.04783 R29 2.66763 0.00016 0.00010 0.00051 0.00061 2.66824 R30 2.05376 -0.00002 -0.00004 -0.00001 -0.00005 2.05371 R31 2.06650 -0.00006 -0.00013 -0.00005 -0.00018 2.06632 R32 2.06643 -0.00007 -0.00013 -0.00007 -0.00020 2.06623 A1 1.89670 0.00005 -0.00038 0.00056 0.00019 1.89688 A2 1.92962 -0.00004 0.00003 -0.00029 -0.00025 1.92937 A3 1.92702 -0.00003 0.00012 -0.00035 -0.00023 1.92679 A4 1.91610 0.00000 -0.00006 0.00005 -0.00001 1.91609 A5 1.91592 -0.00002 -0.00002 -0.00012 -0.00014 1.91578 A6 1.87856 0.00005 0.00032 0.00013 0.00045 1.87901 A7 2.06851 0.00004 0.00017 0.00009 0.00028 2.06879 A8 2.10909 -0.00005 -0.00016 -0.00011 -0.00024 2.10885 A9 2.10558 0.00000 -0.00008 0.00002 -0.00004 2.10554 A10 2.06990 0.00009 0.00017 0.00019 0.00037 2.07026 A11 2.13733 -0.00011 -0.00035 -0.00015 -0.00049 2.13683 A12 2.07596 0.00001 0.00017 -0.00005 0.00013 2.07609 A13 2.10351 -0.00002 -0.00014 0.00004 -0.00010 2.10341 A14 2.06568 0.00004 0.00027 -0.00001 0.00026 2.06594 A15 2.11396 -0.00002 -0.00013 -0.00003 -0.00017 2.11380 A16 2.10969 -0.00003 -0.00009 -0.00004 -0.00013 2.10956 A17 2.09019 0.00002 0.00003 0.00002 0.00004 2.09023 A18 2.08300 0.00001 0.00006 0.00003 0.00009 2.08309 A19 2.06523 0.00009 0.00032 0.00001 0.00032 2.06555 A20 2.10896 -0.00004 -0.00014 0.00001 -0.00013 2.10883 A21 2.10899 -0.00005 -0.00018 -0.00001 -0.00019 2.10880 A22 2.10901 -0.00004 -0.00023 0.00003 -0.00020 2.10881 A23 2.08465 0.00002 0.00005 0.00009 0.00014 2.08479 A24 2.08918 0.00002 0.00017 -0.00011 0.00006 2.08924 A25 2.10297 -0.00001 -0.00003 0.00000 -0.00003 2.10294 A26 2.10090 0.00000 -0.00025 0.00016 -0.00009 2.10081 A27 2.07927 0.00001 0.00028 -0.00017 0.00012 2.07938 A28 2.11176 -0.00012 -0.00009 -0.00034 -0.00043 2.11133 A29 2.11523 0.00001 -0.00034 0.00029 -0.00006 2.11517 A30 2.05620 0.00011 0.00044 0.00005 0.00049 2.05669 A31 2.11601 -0.00010 -0.00023 -0.00010 -0.00032 2.11569 A32 2.08618 0.00000 0.00007 -0.00011 -0.00004 2.08613 A33 2.08067 0.00010 0.00015 0.00021 0.00036 2.08103 A34 2.09764 -0.00006 -0.00020 -0.00009 -0.00029 2.09734 A35 2.11861 -0.00001 -0.00037 0.00021 -0.00016 2.11845 A36 2.06691 0.00007 0.00057 -0.00011 0.00046 2.06737 A37 2.08631 0.00017 0.00039 0.00030 0.00069 2.08700 A38 2.02412 -0.00008 -0.00009 -0.00034 -0.00043 2.02369 A39 2.17275 -0.00009 -0.00029 0.00004 -0.00025 2.17250 A40 2.08596 -0.00006 -0.00015 -0.00010 -0.00025 2.08571 A41 2.11489 0.00003 -0.00013 0.00025 0.00013 2.11502 A42 2.08230 0.00003 0.00027 -0.00014 0.00013 2.08243 A43 2.12424 -0.00007 -0.00025 -0.00007 -0.00031 2.12392 A44 2.08545 0.00005 -0.00011 0.00035 0.00023 2.08568 A45 2.07313 0.00002 0.00036 -0.00027 0.00009 2.07322 A46 2.05228 -0.00019 -0.00028 -0.00025 -0.00053 2.05175 A47 1.85261 0.00001 -0.00030 0.00029 -0.00001 1.85261 A48 1.93980 -0.00007 -0.00020 -0.00024 -0.00044 1.93936 A49 1.93961 -0.00007 -0.00019 -0.00025 -0.00044 1.93916 A50 1.91001 0.00005 0.00019 0.00013 0.00032 1.91033 A51 1.91007 0.00004 0.00015 0.00013 0.00028 1.91035 A52 1.91073 0.00005 0.00034 -0.00004 0.00030 1.91103 D1 -3.13943 -0.00001 -0.00052 0.00106 0.00054 -3.13889 D2 0.00362 0.00001 0.00000 0.00129 0.00129 0.00490 D3 -1.03537 -0.00001 -0.00081 0.00130 0.00049 -1.03488 D4 2.10768 0.00001 -0.00030 0.00153 0.00124 2.10891 D5 1.04151 0.00000 -0.00032 0.00106 0.00074 1.04225 D6 -2.09863 0.00002 0.00019 0.00129 0.00149 -2.09714 D7 -3.13532 0.00002 0.00072 0.00329 0.00401 -3.13131 D8 0.00562 0.00001 0.00067 0.00299 0.00366 0.00928 D9 0.00482 0.00000 0.00021 0.00306 0.00326 0.00808 D10 -3.13743 0.00000 0.00016 0.00276 0.00292 -3.13451 D11 3.14087 -0.00001 -0.00002 -0.00038 -0.00040 3.14047 D12 -0.00978 -0.00001 -0.00015 -0.00025 -0.00040 -0.01018 D13 -0.00009 0.00000 0.00003 -0.00010 -0.00006 -0.00015 D14 3.13245 0.00000 -0.00010 0.00003 -0.00007 3.13238 D15 -3.13892 0.00001 -0.00004 0.00033 0.00030 -3.13863 D16 -0.00803 0.00000 -0.00026 0.00023 -0.00003 -0.00806 D17 0.00201 0.00000 -0.00009 0.00004 -0.00005 0.00196 D18 3.13290 -0.00001 -0.00031 -0.00007 -0.00038 3.13253 D19 -0.00108 0.00000 0.00004 0.00014 0.00018 -0.00090 D20 3.11368 0.00001 0.00008 0.00043 0.00051 3.11419 D21 -3.13337 0.00000 0.00017 0.00001 0.00018 -3.13318 D22 -0.01860 0.00001 0.00021 0.00030 0.00051 -0.01809 D23 0.00034 0.00000 -0.00006 -0.00013 -0.00019 0.00015 D24 -3.13999 0.00001 0.00005 0.00018 0.00023 -3.13976 D25 -3.11453 -0.00001 -0.00010 -0.00041 -0.00051 -3.11504 D26 0.02832 0.00000 0.00001 -0.00011 -0.00009 0.02823 D27 0.00159 0.00000 0.00000 0.00007 0.00007 0.00166 D28 -3.11191 0.00000 0.00006 -0.00014 -0.00008 -3.11198 D29 -3.14126 -0.00001 -0.00011 -0.00024 -0.00035 3.14158 D30 0.02842 -0.00001 -0.00005 -0.00044 -0.00049 0.02793 D31 0.67138 -0.00002 -0.00116 -0.00099 -0.00215 0.66923 D32 -2.46968 -0.00002 -0.00118 -0.00120 -0.00238 -2.47206 D33 -2.46891 -0.00001 -0.00104 -0.00068 -0.00173 -2.47064 D34 0.67321 -0.00002 -0.00107 -0.00088 -0.00195 0.67125 D35 -0.00279 0.00000 0.00007 -0.00002 0.00005 -0.00275 D36 -3.13382 0.00001 0.00029 0.00008 0.00037 -3.13344 D37 3.11063 0.00000 0.00001 0.00018 0.00019 3.11083 D38 -0.02039 0.00001 0.00023 0.00028 0.00052 -0.01987 D39 3.13767 -0.00001 -0.00006 -0.00045 -0.00051 3.13716 D40 0.02375 -0.00001 0.00004 -0.00053 -0.00049 0.02326 D41 -0.00443 -0.00001 -0.00004 -0.00025 -0.00029 -0.00472 D42 -3.11836 -0.00001 0.00006 -0.00033 -0.00027 -3.11862 D43 3.14112 0.00000 -0.00005 0.00003 -0.00002 3.14110 D44 0.02907 -0.00001 -0.00004 -0.00026 -0.00031 0.02876 D45 0.00004 0.00000 -0.00007 -0.00017 -0.00024 -0.00020 D46 -3.11201 -0.00001 -0.00007 -0.00046 -0.00053 -3.11254 D47 0.00460 0.00001 0.00015 0.00048 0.00063 0.00523 D48 -3.12826 0.00000 0.00024 -0.00011 0.00013 -3.12813 D49 3.11861 0.00001 0.00005 0.00055 0.00060 3.11921 D50 -0.01425 0.00000 0.00014 -0.00004 0.00010 -0.01415 D51 -0.00030 -0.00001 -0.00017 -0.00027 -0.00044 -0.00073 D52 3.14140 0.00000 -0.00002 -0.00013 -0.00016 3.14124 D53 3.13282 0.00000 -0.00026 0.00030 0.00005 3.13287 D54 -0.00867 0.00001 -0.00011 0.00044 0.00033 -0.00834 D55 -0.00399 0.00000 0.00006 -0.00014 -0.00008 -0.00408 D56 3.12854 0.00001 0.00005 0.00054 0.00059 3.12913 D57 3.13749 -0.00001 -0.00009 -0.00030 -0.00039 3.13710 D58 -0.01316 0.00000 -0.00011 0.00039 0.00028 -0.01288 D59 3.14100 0.00002 -0.00001 0.00425 0.00423 -3.13795 D60 -0.00048 0.00002 0.00014 0.00439 0.00453 0.00405 D61 0.00415 0.00001 0.00006 0.00037 0.00042 0.00457 D62 3.11640 0.00001 0.00005 0.00066 0.00071 3.11711 D63 -3.12856 -0.00001 0.00007 -0.00031 -0.00023 -3.12879 D64 -0.01631 0.00000 0.00006 -0.00001 0.00005 -0.01626 D65 -3.13520 0.00001 0.00012 0.00107 0.00118 -3.13402 D66 -1.05989 0.00003 0.00005 0.00127 0.00132 -1.05857 D67 1.07272 -0.00001 0.00022 0.00087 0.00109 1.07381 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011050 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-1.363749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070401 -0.031655 0.123748 2 6 0 0.090294 0.001960 1.634319 3 6 0 1.414252 0.009922 2.331743 4 6 0 1.434617 0.028345 3.725871 5 6 0 2.635275 0.034917 4.410121 6 6 0 3.853760 0.022196 3.722205 7 6 0 3.826873 0.002881 2.326987 8 6 0 2.623202 -0.001564 1.639796 9 1 0 2.634160 -0.024394 0.557226 10 1 0 4.759257 -0.035115 1.776784 11 6 0 5.138593 0.026920 4.455709 12 6 0 5.294877 -0.703468 5.639349 13 6 0 6.491876 -0.706885 6.324532 14 6 0 7.575512 0.030643 5.846551 15 6 0 7.440770 0.768124 4.674715 16 6 0 6.228999 0.755791 3.993602 17 1 0 6.129606 1.352602 3.094566 18 1 0 8.259448 1.357579 4.287348 19 8 0 8.709909 -0.033536 6.587069 20 6 0 9.826609 0.703864 6.136647 21 1 0 10.622101 0.515267 6.852680 22 1 0 10.143658 0.371861 5.144235 23 1 0 9.606728 1.774604 6.110215 24 1 0 6.619337 -1.280623 7.233478 25 1 0 4.469655 -1.298243 6.012755 26 1 0 2.637047 0.075024 5.492751 27 1 0 0.489557 0.045933 4.254037 28 8 0 -0.939475 0.019724 2.267166 29 1 0 -0.963448 -0.030402 -0.210877 30 1 0 0.592341 0.835367 -0.285656 31 1 0 0.576334 -0.926748 -0.243653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511076 0.000000 3 C 2.585132 1.496439 0.000000 4 C 3.852269 2.486462 1.394398 0.000000 5 C 4.995598 3.766045 2.410638 1.381963 0.000000 6 C 5.221648 4.303878 2.807977 2.419154 1.399320 7 C 4.355058 3.800238 2.412635 2.771356 2.400079 8 C 2.969192 2.532917 1.393012 2.401112 2.770591 9 H 2.600157 2.762622 2.153663 3.388510 3.853352 10 H 4.971711 4.671284 3.391028 3.854375 3.383884 11 C 6.667525 5.783268 4.287450 3.775196 2.503745 12 C 7.626817 6.604966 5.148634 4.370189 3.021538 13 C 8.952151 7.967485 6.499111 5.733191 4.369052 14 C 9.438276 8.589076 7.093337 6.496760 5.144832 15 C 8.699040 7.991278 6.510246 6.125476 4.868304 16 C 7.316021 6.619530 5.147803 4.856640 3.688902 17 H 6.888824 6.358447 4.961779 4.918854 3.959460 18 H 9.291181 8.695479 7.245501 6.975704 5.778913 19 O 10.789607 9.941266 8.446081 7.817938 6.453291 20 C 11.483882 10.749859 9.258866 8.757494 7.425878 21 H 12.526613 11.764937 10.270283 9.717196 8.365777 22 H 11.262265 10.654880 9.178433 8.830468 7.551706 23 H 11.403591 10.664822 9.192802 8.690105 7.383630 24 H 9.746627 8.696206 7.265357 6.395156 5.057147 25 H 7.459094 6.327720 4.959499 4.025063 2.776815 26 H 5.951911 4.623720 3.389902 2.137728 1.083374 27 H 4.152228 2.650334 2.133441 1.082777 2.151416 28 O 2.369964 1.208816 2.354633 2.786432 4.167892 29 H 1.086655 2.125127 3.481379 4.610006 5.857362 30 H 1.091677 2.152422 2.864904 4.177686 5.183109 31 H 1.091853 2.150701 2.865681 4.172047 5.178963 6 7 8 9 10 6 C 0.000000 7 C 1.395611 0.000000 8 C 2.418939 1.386028 0.000000 9 H 3.392152 2.134330 1.082867 0.000000 10 H 2.146596 1.083286 2.140706 2.450199 0.000000 11 C 1.479474 2.500529 3.775893 4.633896 2.706360 12 C 2.505762 3.691302 4.860755 5.776551 3.956387 13 C 3.776681 4.856581 6.116442 6.972058 4.912765 14 C 4.285365 5.142023 6.497938 7.238574 4.949608 15 C 3.785541 4.376949 5.745617 6.378504 4.029108 16 C 2.500715 3.019055 4.372157 5.033909 2.774879 17 H 2.709867 2.777320 4.030508 4.533471 2.353755 18 H 4.638181 5.032490 6.373702 6.889669 4.527015 19 O 5.638504 6.480252 7.843757 8.560013 6.224668 20 C 6.478358 7.141549 8.521054 9.131902 6.725515 21 H 7.473515 8.180438 9.561572 10.184851 7.774354 22 H 6.458114 6.926385 8.305287 8.808532 6.363735 23 H 6.470715 7.131518 8.479921 9.093338 6.749198 24 H 4.655619 5.789550 6.992450 7.876045 5.898025 25 H 2.714683 3.961184 4.920725 5.895298 4.429764 26 H 2.148956 3.382743 3.853741 4.936527 4.280691 27 H 3.406064 3.853966 3.374752 4.274422 4.936972 28 O 5.009217 4.766753 3.617556 3.961907 5.720055 29 H 6.219115 5.421165 4.036072 3.678695 6.058066 30 H 5.230779 4.240416 2.920996 2.370372 4.730178 31 H 5.231640 4.247164 2.931385 2.385434 4.730119 11 12 13 14 15 11 C 0.000000 12 C 1.399605 0.000000 13 C 2.421228 1.379237 0.000000 14 C 2.805893 2.404818 1.395235 0.000000 15 C 2.428450 2.775061 2.407893 1.391127 0.000000 16 C 1.390605 2.389666 2.764373 2.402573 1.390129 17 H 2.142953 3.376405 3.847779 3.378112 2.134862 18 H 3.396872 3.855452 3.396534 2.158621 1.080622 19 O 4.159405 3.606858 2.332808 1.356223 2.431146 20 C 5.026062 4.771214 3.625735 2.367450 2.798857 21 H 6.004400 5.597929 4.339510 3.244820 3.863720 22 H 5.063964 4.991207 3.986515 2.684222 2.771836 23 H 5.075039 4.995459 3.988235 2.690122 2.786581 24 H 3.408558 2.151406 1.082407 2.134773 3.379258 25 H 2.151261 1.083596 2.129856 3.382293 3.858464 26 H 2.708413 2.773373 4.020317 4.951321 4.921923 27 H 4.653447 5.056856 6.393866 7.262720 7.001278 28 O 6.460083 7.124729 8.497950 9.236727 8.751280 29 H 7.682136 8.593299 9.937356 10.469479 9.753847 30 H 6.618348 7.719296 8.993199 9.328249 8.456405 31 H 6.618738 7.544814 8.842117 9.327148 8.612980 16 17 18 19 20 16 C 0.000000 17 H 1.083663 0.000000 18 H 2.138028 2.441102 0.000000 19 O 3.674782 4.558170 2.725222 0.000000 20 C 4.187856 4.831454 2.510626 1.411970 0.000000 21 H 5.247049 5.916676 3.587833 2.007041 1.086775 22 H 4.098282 4.612549 2.292627 2.074067 1.093447 23 H 4.114254 4.621969 2.304759 2.073896 1.093402 24 H 3.846575 4.929939 4.281327 2.518643 3.927827 25 H 3.375103 4.277644 4.938922 4.461958 5.720204 26 H 3.951330 4.425094 5.891463 6.171626 7.245677 27 H 5.789034 5.904398 7.879895 8.545381 9.547651 28 O 7.410087 7.241068 9.512685 10.572370 11.460781 29 H 8.368215 7.946702 10.354822 11.823109 12.540157 30 H 7.077450 6.508052 8.942573 10.671656 11.248777 31 H 7.262086 6.868623 9.207517 10.658876 11.354943 21 22 23 24 25 21 H 0.000000 22 H 1.779960 0.000000 23 H 1.779934 1.785804 0.000000 24 H 4.403674 4.417746 4.418216 0.000000 25 H 6.468916 5.978117 5.986769 2.472166 0.000000 26 H 8.111985 7.520557 7.200436 4.552641 2.348344 27 H 10.470992 9.700533 9.463430 6.943416 4.554238 28 O 12.447592 11.455887 11.360943 9.137329 6.710079 29 H 13.580005 12.337213 12.447605 10.699537 8.358207 30 H 12.314804 10.996645 11.092723 9.866076 7.697781 31 H 12.383650 11.056646 11.367364 9.620322 7.378252 26 27 28 29 30 26 H 0.000000 27 H 2.479309 0.000000 28 O 4.816530 2.447545 0.000000 29 H 6.745817 4.696010 2.478666 0.000000 30 H 6.176482 4.608967 3.086848 1.782028 0.000000 31 H 6.177089 4.602484 3.081834 1.781976 1.762688 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.475232 -1.231344 0.299420 2 6 0 -4.733841 0.032432 -0.070118 3 6 0 -3.237896 0.020169 -0.033670 4 6 0 -2.552230 1.189022 -0.362291 5 6 0 -1.170836 1.222015 -0.340273 6 6 0 -0.431103 0.087664 0.012058 7 6 0 -1.123039 -1.078907 0.340792 8 6 0 -2.508428 -1.113601 0.316933 9 1 0 -3.017594 -2.031108 0.584385 10 1 0 -0.569143 -1.959477 0.642957 11 6 0 1.047689 0.124683 0.037552 12 6 0 1.732003 1.255582 0.497635 13 6 0 3.110367 1.293731 0.528499 14 6 0 3.852165 0.195990 0.091030 15 6 0 3.192594 -0.936604 -0.375265 16 6 0 1.802796 -0.960325 -0.394133 17 1 0 1.301090 -1.839449 -0.781117 18 1 0 3.741305 -1.796943 -0.730901 19 8 0 5.200462 0.325991 0.158395 20 6 0 5.984464 -0.763363 -0.280134 21 1 0 7.020314 -0.466409 -0.139015 22 1 0 5.778869 -1.659932 0.311070 23 1 0 5.807277 -0.975336 -1.338057 24 1 0 3.642062 2.162266 0.895312 25 1 0 1.170726 2.108487 0.860541 26 1 0 -0.650011 2.129113 -0.622433 27 1 0 -3.128340 2.062171 -0.641780 28 8 0 -5.334181 1.032884 -0.386224 29 1 0 -6.542676 -1.045595 0.216478 30 1 0 -5.190117 -2.050517 -0.363471 31 1 0 -5.230851 -1.531139 1.320470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907082 0.1652595 0.1558469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8145403502 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.08D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.26D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000004 -0.000002 Ang= 0.00 deg. 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(RM062X) = -730.382939136 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020692 0.000050116 -0.000009393 2 6 -0.000025103 -0.000015178 0.000004668 3 6 0.000020226 0.000002157 0.000004382 4 6 0.000024144 -0.000004582 -0.000013263 5 6 -0.000019956 -0.000000474 -0.000015282 6 6 -0.000013884 -0.000017558 -0.000033544 7 6 0.000016856 0.000013515 0.000052305 8 6 -0.000034432 -0.000009126 0.000002513 9 1 0.000006420 -0.000001393 0.000002567 10 1 -0.000001432 0.000006706 -0.000002854 11 6 0.000061864 0.000039006 -0.000019001 12 6 0.000006334 -0.000036675 0.000016618 13 6 -0.000065235 -0.000020207 0.000002284 14 6 -0.000004238 0.000056212 -0.000053388 15 6 0.000029294 -0.000012660 0.000046680 16 6 -0.000082980 -0.000032197 0.000001346 17 1 0.000005829 0.000006126 0.000012289 18 1 -0.000020856 0.000015829 0.000007642 19 8 0.000017986 -0.000004626 0.000035075 20 6 0.000045352 -0.000003888 -0.000029940 21 1 -0.000013378 -0.000009795 0.000005402 22 1 0.000015578 -0.000004585 0.000040919 23 1 -0.000036734 -0.000011056 -0.000008367 24 1 -0.000002744 0.000000949 -0.000011170 25 1 -0.000006173 0.000002452 -0.000016212 26 1 -0.000001989 -0.000002661 -0.000007129 27 1 0.000000839 0.000002502 -0.000002704 28 8 0.000042720 -0.000005377 -0.000004810 29 1 0.000009918 0.000003087 0.000001665 30 1 -0.000010789 0.000002492 -0.000013904 31 1 0.000015873 -0.000009109 0.000004608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082980 RMS 0.000024012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067181 RMS 0.000017047 Search for a local minimum. Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.69D-07 DEPred=-1.36D-06 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.7600D-01 3.3934D-02 Trust test= 6.37D-01 RLast= 1.13D-02 DXMaxT set to 5.21D-01 ITU= 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00248 0.00363 0.00620 0.00736 Eigenvalues --- 0.01247 0.01276 0.01328 0.01517 0.01744 Eigenvalues --- 0.01747 0.01762 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01766 Eigenvalues --- 0.01770 0.01817 0.01900 0.03580 0.06974 Eigenvalues --- 0.07266 0.09666 0.10263 0.14062 0.15057 Eigenvalues --- 0.15986 0.15995 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16001 0.16066 0.16110 0.16171 Eigenvalues --- 0.16301 0.16523 0.20916 0.21993 0.22023 Eigenvalues --- 0.22993 0.23158 0.24063 0.24286 0.24941 Eigenvalues --- 0.25000 0.25048 0.25103 0.25324 0.28459 Eigenvalues --- 0.28722 0.29343 0.30298 0.32156 0.34498 Eigenvalues --- 0.34694 0.34799 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34828 Eigenvalues --- 0.34856 0.34919 0.35036 0.36774 0.37985 Eigenvalues --- 0.38210 0.38515 0.39208 0.41169 0.41302 Eigenvalues --- 0.41783 0.41790 0.41842 0.41931 0.46273 Eigenvalues --- 0.54546 0.76017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.65818508D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67073 0.26206 0.03487 0.00662 0.02572 Iteration 1 RMS(Cart)= 0.00357077 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85552 0.00000 -0.00005 0.00015 0.00010 2.85562 R2 2.05348 -0.00001 0.00001 -0.00004 -0.00003 2.05345 R3 2.06297 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R4 2.06330 0.00001 0.00000 0.00003 0.00002 2.06333 R5 2.82786 -0.00004 -0.00018 0.00041 0.00023 2.82809 R6 2.28433 -0.00003 -0.00011 0.00028 0.00017 2.28450 R7 2.63503 -0.00003 -0.00013 0.00027 0.00014 2.63517 R8 2.63241 -0.00004 -0.00008 0.00016 0.00008 2.63250 R9 2.61153 -0.00004 -0.00009 0.00022 0.00012 2.61165 R10 2.04615 0.00000 -0.00002 0.00004 0.00003 2.04618 R11 2.64433 -0.00002 -0.00013 0.00028 0.00015 2.64448 R12 2.04728 -0.00001 -0.00002 0.00004 0.00003 2.04731 R13 2.63732 -0.00005 -0.00003 -0.00002 -0.00005 2.63727 R14 2.79580 -0.00003 -0.00019 0.00047 0.00027 2.79608 R15 2.61921 -0.00001 -0.00016 0.00043 0.00027 2.61948 R16 2.04711 0.00000 -0.00003 0.00008 0.00005 2.04716 R17 2.04632 0.00000 -0.00003 0.00005 0.00003 2.04635 R18 2.64487 -0.00001 -0.00014 0.00026 0.00012 2.64499 R19 2.62786 -0.00007 -0.00008 0.00012 0.00004 2.62790 R20 2.60638 -0.00003 -0.00012 0.00035 0.00023 2.60661 R21 2.04770 0.00000 -0.00003 0.00007 0.00004 2.04774 R22 2.63661 0.00005 -0.00003 0.00012 0.00009 2.63670 R23 2.04545 -0.00001 -0.00004 0.00008 0.00004 2.04549 R24 2.62885 -0.00003 0.00008 -0.00024 -0.00016 2.62869 R25 2.56289 0.00004 0.00008 0.00000 0.00007 2.56296 R26 2.62696 0.00002 -0.00017 0.00047 0.00030 2.62726 R27 2.04208 -0.00001 -0.00002 0.00004 0.00002 2.04210 R28 2.04783 -0.00001 -0.00001 0.00003 0.00001 2.04784 R29 2.66824 0.00001 -0.00015 0.00048 0.00033 2.66857 R30 2.05371 -0.00001 0.00001 -0.00004 -0.00003 2.05368 R31 2.06632 -0.00002 0.00003 -0.00014 -0.00011 2.06620 R32 2.06623 0.00000 0.00004 -0.00012 -0.00009 2.06615 A1 1.89688 -0.00001 -0.00014 0.00027 0.00013 1.89701 A2 1.92937 0.00003 0.00009 -0.00010 0.00000 1.92936 A3 1.92679 -0.00003 0.00010 -0.00036 -0.00026 1.92652 A4 1.91609 -0.00001 -0.00001 0.00000 -0.00001 1.91608 A5 1.91578 0.00001 0.00004 -0.00011 -0.00006 1.91572 A6 1.87901 0.00000 -0.00008 0.00029 0.00021 1.87922 A7 2.06879 -0.00001 -0.00005 0.00012 0.00008 2.06887 A8 2.10885 0.00003 0.00004 -0.00006 -0.00001 2.10884 A9 2.10554 -0.00002 -0.00001 -0.00006 -0.00006 2.10548 A10 2.07026 -0.00001 -0.00009 0.00023 0.00014 2.07040 A11 2.13683 0.00000 0.00008 -0.00030 -0.00021 2.13662 A12 2.07609 0.00001 0.00000 0.00007 0.00007 2.07616 A13 2.10341 -0.00001 0.00000 -0.00004 -0.00004 2.10337 A14 2.06594 0.00000 -0.00002 0.00013 0.00010 2.06605 A15 2.11380 0.00000 0.00003 -0.00009 -0.00006 2.11374 A16 2.10956 -0.00001 0.00001 -0.00009 -0.00007 2.10949 A17 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A18 2.08309 0.00000 -0.00002 0.00006 0.00004 2.08314 A19 2.06555 0.00001 -0.00002 0.00018 0.00016 2.06571 A20 2.10883 0.00000 0.00001 -0.00007 -0.00006 2.10877 A21 2.10880 -0.00001 0.00002 -0.00011 -0.00009 2.10871 A22 2.10881 -0.00001 0.00001 -0.00009 -0.00008 2.10873 A23 2.08479 0.00001 -0.00004 0.00013 0.00009 2.08488 A24 2.08924 0.00000 0.00003 -0.00004 -0.00001 2.08923 A25 2.10294 -0.00001 0.00000 -0.00003 -0.00003 2.10291 A26 2.10081 0.00001 -0.00002 0.00005 0.00003 2.10084 A27 2.07938 0.00000 0.00002 -0.00002 0.00000 2.07938 A28 2.11133 -0.00003 0.00012 -0.00041 -0.00029 2.11104 A29 2.11517 0.00000 -0.00006 0.00010 0.00004 2.11521 A30 2.05669 0.00003 -0.00006 0.00031 0.00025 2.05694 A31 2.11569 -0.00002 0.00006 -0.00024 -0.00019 2.11550 A32 2.08613 -0.00001 0.00002 -0.00010 -0.00008 2.08606 A33 2.08103 0.00002 -0.00008 0.00035 0.00027 2.08130 A34 2.09734 0.00000 0.00006 -0.00017 -0.00011 2.09723 A35 2.11845 0.00000 -0.00003 0.00003 -0.00001 2.11844 A36 2.06737 0.00000 -0.00003 0.00014 0.00012 2.06748 A37 2.08700 -0.00001 -0.00016 0.00045 0.00030 2.08729 A38 2.02369 -0.00001 0.00009 -0.00025 -0.00016 2.02353 A39 2.17250 0.00002 0.00006 -0.00020 -0.00014 2.17236 A40 2.08571 -0.00001 0.00006 -0.00019 -0.00013 2.08558 A41 2.11502 0.00002 -0.00006 0.00020 0.00014 2.11517 A42 2.08243 -0.00001 0.00000 -0.00001 -0.00001 2.08241 A43 2.12392 0.00000 0.00004 -0.00016 -0.00012 2.12380 A44 2.08568 0.00001 -0.00011 0.00029 0.00019 2.08587 A45 2.07322 -0.00001 0.00007 -0.00013 -0.00006 2.07316 A46 2.05175 0.00001 0.00020 -0.00053 -0.00032 2.05143 A47 1.85261 -0.00001 -0.00007 0.00009 0.00002 1.85263 A48 1.93936 0.00002 0.00010 -0.00024 -0.00014 1.93922 A49 1.93916 -0.00004 0.00011 -0.00046 -0.00035 1.93881 A50 1.91033 -0.00001 -0.00007 0.00015 0.00008 1.91041 A51 1.91035 0.00003 -0.00006 0.00034 0.00027 1.91062 A52 1.91103 0.00001 -0.00002 0.00015 0.00013 1.91115 D1 -3.13889 -0.00001 -0.00033 -0.00051 -0.00084 -3.13973 D2 0.00490 -0.00001 -0.00045 -0.00019 -0.00063 0.00427 D3 -1.03488 -0.00001 -0.00038 -0.00040 -0.00078 -1.03566 D4 2.10891 -0.00001 -0.00049 -0.00008 -0.00057 2.10834 D5 1.04225 0.00000 -0.00035 -0.00034 -0.00069 1.04157 D6 -2.09714 0.00000 -0.00047 -0.00001 -0.00048 -2.09762 D7 -3.13131 -0.00001 -0.00127 0.00030 -0.00096 -3.13228 D8 0.00928 -0.00001 -0.00117 0.00000 -0.00117 0.00811 D9 0.00808 -0.00001 -0.00115 -0.00002 -0.00117 0.00691 D10 -3.13451 -0.00001 -0.00105 -0.00033 -0.00138 -3.13589 D11 3.14047 0.00000 0.00013 -0.00037 -0.00023 3.14024 D12 -0.01018 0.00000 0.00012 -0.00046 -0.00034 -0.01052 D13 -0.00015 0.00000 0.00003 -0.00007 -0.00003 -0.00019 D14 3.13238 0.00000 0.00002 -0.00016 -0.00014 3.13224 D15 -3.13863 0.00000 -0.00011 0.00019 0.00008 -3.13855 D16 -0.00806 0.00000 -0.00003 -0.00004 -0.00007 -0.00813 D17 0.00196 0.00000 0.00000 -0.00012 -0.00013 0.00183 D18 3.13253 0.00000 0.00007 -0.00035 -0.00027 3.13225 D19 -0.00090 0.00000 -0.00006 0.00018 0.00012 -0.00078 D20 3.11419 0.00000 -0.00011 0.00029 0.00017 3.11436 D21 -3.13318 0.00000 -0.00005 0.00028 0.00023 -3.13296 D22 -0.01809 0.00000 -0.00010 0.00038 0.00028 -0.01781 D23 0.00015 0.00000 0.00006 -0.00009 -0.00004 0.00011 D24 -3.13976 0.00000 -0.00006 0.00014 0.00008 -3.13968 D25 -3.11504 0.00000 0.00011 -0.00020 -0.00009 -3.11514 D26 0.02823 0.00000 -0.00001 0.00003 0.00002 0.02825 D27 0.00166 0.00000 -0.00003 -0.00010 -0.00013 0.00154 D28 -3.11198 0.00000 -0.00001 -0.00005 -0.00006 -3.11204 D29 3.14158 0.00000 0.00009 -0.00033 -0.00024 3.14134 D30 0.02793 0.00000 0.00011 -0.00028 -0.00018 0.02775 D31 0.66923 0.00001 -0.00056 0.00104 0.00048 0.66971 D32 -2.47206 0.00001 -0.00050 0.00091 0.00041 -2.47165 D33 -2.47064 0.00000 -0.00068 0.00128 0.00060 -2.47004 D34 0.67125 0.00000 -0.00062 0.00115 0.00053 0.67178 D35 -0.00275 0.00001 0.00000 0.00021 0.00021 -0.00254 D36 -3.13344 0.00000 -0.00008 0.00043 0.00035 -3.13309 D37 3.11083 0.00000 -0.00002 0.00017 0.00015 3.11098 D38 -0.01987 0.00000 -0.00009 0.00039 0.00029 -0.01958 D39 3.13716 0.00000 0.00016 -0.00032 -0.00016 3.13700 D40 0.02326 0.00000 0.00013 -0.00038 -0.00025 0.02301 D41 -0.00472 0.00000 0.00010 -0.00019 -0.00009 -0.00481 D42 -3.11862 0.00000 0.00007 -0.00026 -0.00019 -3.11881 D43 3.14110 0.00000 0.00001 0.00005 0.00006 3.14116 D44 0.02876 0.00000 0.00006 -0.00005 0.00001 0.02878 D45 -0.00020 0.00000 0.00007 -0.00008 -0.00001 -0.00021 D46 -3.11254 0.00000 0.00012 -0.00017 -0.00006 -3.11259 D47 0.00523 -0.00001 -0.00019 0.00024 0.00005 0.00528 D48 -3.12813 0.00000 0.00000 0.00004 0.00004 -3.12809 D49 3.11921 0.00000 -0.00016 0.00030 0.00014 3.11935 D50 -0.01415 0.00000 0.00003 0.00010 0.00013 -0.01402 D51 -0.00073 0.00001 0.00012 -0.00002 0.00010 -0.00064 D52 3.14124 0.00001 0.00007 0.00017 0.00024 3.14148 D53 3.13287 0.00000 -0.00007 0.00018 0.00011 3.13297 D54 -0.00834 0.00000 -0.00012 0.00036 0.00025 -0.00810 D55 -0.00408 0.00000 0.00005 -0.00025 -0.00019 -0.00427 D56 3.12913 -0.00001 -0.00017 0.00006 -0.00011 3.12902 D57 3.13710 0.00000 0.00010 -0.00045 -0.00035 3.13675 D58 -0.01288 -0.00001 -0.00012 -0.00015 -0.00027 -0.01315 D59 -3.13795 -0.00005 -0.00151 -0.00551 -0.00701 3.13822 D60 0.00405 -0.00005 -0.00156 -0.00531 -0.00687 -0.00282 D61 0.00457 0.00000 -0.00015 0.00030 0.00015 0.00472 D62 3.11711 0.00000 -0.00019 0.00040 0.00020 3.11731 D63 -3.12879 0.00001 0.00007 0.00000 0.00007 -3.12872 D64 -0.01626 0.00000 0.00003 0.00010 0.00012 -0.01613 D65 -3.13402 -0.00003 -0.00034 -0.00506 -0.00541 -3.13942 D66 -1.05857 -0.00004 -0.00041 -0.00496 -0.00538 -1.06394 D67 1.07381 -0.00004 -0.00029 -0.00527 -0.00556 1.06825 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.024540 0.001800 NO RMS Displacement 0.003571 0.001200 NO Predicted change in Energy=-7.190767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071079 -0.031683 0.123094 2 6 0 0.090441 0.000325 1.633760 3 6 0 1.414218 0.009336 2.331777 4 6 0 1.434200 0.027460 3.725990 5 6 0 2.634755 0.034690 4.410545 6 6 0 3.853424 0.023089 3.722776 7 6 0 3.826983 0.004164 2.327573 8 6 0 2.623349 -0.001135 1.640040 9 1 0 2.634566 -0.023969 0.557457 10 1 0 4.759540 -0.032907 1.777548 11 6 0 5.138220 0.028417 4.456631 12 6 0 5.294555 -0.702949 5.639737 13 6 0 6.491518 -0.706039 6.325233 14 6 0 7.574641 0.032811 5.847991 15 6 0 7.439800 0.771333 4.676924 16 6 0 6.228113 0.758612 3.995345 17 1 0 6.128607 1.356093 3.096759 18 1 0 8.258106 1.361829 4.290335 19 8 0 8.709017 -0.031411 6.588608 20 6 0 9.827848 0.700517 6.134017 21 1 0 10.621418 0.517522 6.853604 22 1 0 10.146655 0.358959 5.145485 23 1 0 9.608997 1.771115 6.097229 24 1 0 6.619219 -1.280474 7.233727 25 1 0 4.469492 -1.298506 6.012309 26 1 0 2.636284 0.074392 5.493204 27 1 0 0.489031 0.044391 4.254010 28 8 0 -0.939640 0.015790 2.266335 29 1 0 -0.962611 -0.032344 -0.211971 30 1 0 0.591284 0.836893 -0.285195 31 1 0 0.579014 -0.925430 -0.244861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511129 0.000000 3 C 2.585340 1.496560 0.000000 4 C 3.852591 2.486734 1.394474 0.000000 5 C 4.995906 3.766330 2.410732 1.382027 0.000000 6 C 5.221766 4.304014 2.807987 2.419230 1.399398 7 C 4.355207 3.800412 2.412774 2.771556 2.400232 8 C 2.969199 2.532915 1.393056 2.401266 2.770760 9 H 2.600038 2.762533 2.153734 3.388676 3.853535 10 H 4.971810 4.671430 3.391185 3.854602 3.384073 11 C 6.667764 5.783550 4.287605 3.775394 2.503897 12 C 7.626837 6.604941 5.148491 4.370156 3.021516 13 C 8.952280 7.967599 6.499109 5.733284 4.369134 14 C 9.438329 8.589182 7.093316 6.496763 5.144777 15 C 8.699440 7.991769 6.510606 6.125753 4.868476 16 C 7.316281 6.619901 5.148054 4.856824 3.688994 17 H 6.889285 6.359081 4.962299 4.919213 3.959690 18 H 9.291673 8.696081 7.245964 6.976010 5.779085 19 O 10.789664 9.941396 8.446085 7.817992 6.453293 20 C 11.483112 10.749868 9.258722 8.758135 7.426592 21 H 12.526414 11.765021 10.270234 9.717361 8.365910 22 H 11.264734 10.657779 9.181211 8.833557 7.554729 23 H 11.397905 10.661198 9.188955 8.688522 7.382420 24 H 9.746728 8.696264 7.265312 6.395258 5.057268 25 H 7.458802 6.327301 4.958978 4.024728 2.776566 26 H 5.952278 4.624079 3.390029 2.137815 1.083388 27 H 4.152702 2.650759 2.133583 1.082791 2.151448 28 O 2.370082 1.208908 2.354777 2.786727 4.168248 29 H 1.086639 2.125256 3.481624 4.610403 5.857746 30 H 1.091668 2.152459 2.865417 4.177953 5.183559 31 H 1.091867 2.150568 2.865382 4.172169 5.178871 6 7 8 9 10 6 C 0.000000 7 C 1.395582 0.000000 8 C 2.418979 1.386169 0.000000 9 H 3.392208 2.134469 1.082882 0.000000 10 H 2.146647 1.083312 2.140848 2.450350 0.000000 11 C 1.479619 2.500564 3.776061 4.634068 2.706408 12 C 2.505739 3.691099 4.860603 5.776342 3.956223 13 C 3.776764 4.856482 6.116425 6.971982 4.912666 14 C 4.285335 5.141898 6.497946 7.238599 4.949507 15 C 3.785811 4.377265 5.746092 6.379090 4.029513 16 C 2.500887 3.019285 4.372528 5.034390 2.775217 17 H 2.710213 2.777919 4.031245 4.534418 2.354566 18 H 4.638489 5.032946 6.374341 6.890502 4.527621 19 O 5.638506 6.480119 7.843762 8.560011 6.224521 20 C 6.478174 7.140330 8.520150 9.130510 6.723428 21 H 7.473439 8.180027 9.561347 10.184521 7.773733 22 H 6.460779 6.928547 8.307704 8.810681 6.365340 23 H 6.466857 7.124894 8.473882 9.085928 6.740279 24 H 4.655714 5.789406 6.992354 7.875839 5.897857 25 H 2.714427 3.960688 4.920178 5.894642 4.429341 26 H 2.149064 3.382886 3.853926 4.936727 4.280868 27 H 3.406142 3.854179 3.374940 4.274634 4.937214 28 O 5.009465 4.767031 3.617654 3.961918 5.720309 29 H 6.219284 5.421331 4.036091 3.678556 6.058152 30 H 5.231411 4.241431 2.922004 2.371950 4.731366 31 H 5.231022 4.246276 2.930269 2.383619 4.729010 11 12 13 14 15 11 C 0.000000 12 C 1.399670 0.000000 13 C 2.421263 1.379360 0.000000 14 C 2.805717 2.404892 1.395283 0.000000 15 C 2.428523 2.775354 2.408067 1.391041 0.000000 16 C 1.390624 2.389919 2.764591 2.402545 1.390287 17 H 2.143092 3.376689 3.848004 3.378072 2.134969 18 H 3.396959 3.855753 3.396723 2.158636 1.080631 19 O 4.159266 3.606920 2.332765 1.356262 2.431017 20 C 5.025729 4.771244 3.625750 2.367400 2.798376 21 H 6.004179 5.598079 4.339626 3.244850 3.863295 22 H 5.066379 4.991473 3.985731 2.686102 2.777888 23 H 5.071134 4.994467 3.988352 2.687457 2.778893 24 H 3.408638 2.151528 1.082425 2.134903 3.379423 25 H 2.151291 1.083618 2.130147 3.382507 3.858784 26 H 2.708557 2.773470 4.020469 4.951260 4.921972 27 H 4.653629 5.056858 6.393978 7.262698 7.001463 28 O 6.460491 7.124719 8.498105 9.236966 8.751960 29 H 7.682427 8.593272 9.937451 10.469578 9.754369 30 H 6.619152 7.719889 8.993951 9.328976 8.457488 31 H 6.618173 7.544158 8.841491 9.326300 8.612395 16 17 18 19 20 16 C 0.000000 17 H 1.083671 0.000000 18 H 2.138168 2.441193 0.000000 19 O 3.674783 4.558145 2.725160 0.000000 20 C 4.187528 4.831056 2.510098 1.412145 0.000000 21 H 5.246799 5.916285 3.587262 2.007194 1.086759 22 H 4.103354 4.619119 2.302965 2.074077 1.093387 23 H 4.107731 4.613911 2.292877 2.073768 1.093357 24 H 3.846811 4.930181 4.281504 2.518649 3.927975 25 H 3.375296 4.277848 4.939248 4.462199 5.720392 26 H 3.951326 4.425159 5.891458 6.171644 7.247156 27 H 5.789135 5.904626 7.880069 8.545423 9.548740 28 O 7.410664 7.241970 9.513513 10.572646 11.461528 29 H 8.368610 7.947379 10.355487 11.823209 12.539644 30 H 7.078347 6.509157 8.943780 10.672427 11.248956 31 H 7.261381 6.868024 9.206954 10.657979 11.352300 21 22 23 24 25 21 H 0.000000 22 H 1.779947 0.000000 23 H 1.780055 1.785798 0.000000 24 H 4.403962 4.414896 4.420701 0.000000 25 H 6.469306 5.977353 5.987010 2.472551 0.000000 26 H 8.112300 7.523800 7.201558 4.552895 2.348398 27 H 10.471246 9.703782 9.463235 6.943571 4.554016 28 O 12.448005 11.459197 11.359166 9.137375 6.709576 29 H 13.579927 12.339824 12.442563 10.699551 8.357785 30 H 12.315358 11.001173 11.087256 9.866784 7.697986 31 H 12.382253 11.056457 11.359315 9.619740 7.377478 26 27 28 29 30 26 H 0.000000 27 H 2.479354 0.000000 28 O 4.816986 2.448013 0.000000 29 H 6.746292 4.696609 2.478880 0.000000 30 H 6.176838 4.609001 3.086786 1.782000 0.000000 31 H 6.177167 4.603095 3.081933 1.781936 1.762828 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474996 -1.232286 0.299487 2 6 0 -4.733988 0.032068 -0.069061 3 6 0 -3.237899 0.020114 -0.033489 4 6 0 -2.552465 1.189134 -0.362320 5 6 0 -1.171002 1.222257 -0.340769 6 6 0 -0.431083 0.087806 0.011160 7 6 0 -1.122680 -1.078901 0.340001 8 6 0 -2.508218 -1.113674 0.316794 9 1 0 -3.017220 -2.031179 0.584629 10 1 0 -0.568585 -1.959508 0.641786 11 6 0 1.047857 0.124980 0.036255 12 6 0 1.731852 1.255880 0.497005 13 6 0 3.110336 1.294230 0.527727 14 6 0 3.852152 0.196780 0.089404 15 6 0 3.192973 -0.935615 -0.377672 16 6 0 1.803019 -0.959665 -0.396306 17 1 0 1.301516 -1.838719 -0.783736 18 1 0 3.741822 -1.795579 -0.734030 19 8 0 5.200464 0.326909 0.156984 20 6 0 5.984273 -0.765679 -0.274347 21 1 0 7.020261 -0.466294 -0.139653 22 1 0 5.781702 -1.656888 0.325827 23 1 0 5.803231 -0.987370 -1.329575 24 1 0 3.641942 2.162631 0.895041 25 1 0 1.170229 2.108392 0.860364 26 1 0 -0.650327 2.129463 -0.622910 27 1 0 -3.128699 2.062258 -0.641684 28 8 0 -5.334728 1.032907 -0.383531 29 1 0 -6.542546 -1.046498 0.218215 30 1 0 -5.190705 -2.050461 -0.364972 31 1 0 -5.229286 -1.533345 1.319861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0904150 0.1652601 0.1558393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.7836560218 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.08D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.26D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000007 -0.000014 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -730.382938220 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041249 0.000019983 0.000039033 2 6 -0.000126406 -0.000027116 0.000117478 3 6 0.000009388 -0.000003341 -0.000038400 4 6 0.000072413 0.000006812 -0.000032959 5 6 -0.000030631 -0.000002333 -0.000095131 6 6 0.000038241 -0.000012500 0.000026583 7 6 -0.000092542 0.000010435 -0.000005817 8 6 0.000023711 -0.000002576 0.000086846 9 1 0.000005154 0.000013108 0.000016274 10 1 -0.000015429 0.000002258 0.000011987 11 6 -0.000018668 0.000030523 -0.000040620 12 6 0.000127000 0.000036750 0.000034428 13 6 -0.000189422 0.000015565 -0.000064585 14 6 0.000053211 -0.000056797 0.000015846 15 6 -0.000115563 -0.000036188 -0.000084173 16 6 -0.000008280 -0.000048816 0.000095238 17 1 -0.000010710 -0.000001437 0.000018171 18 1 -0.000021207 -0.000028299 -0.000009098 19 8 0.000101457 0.000042805 -0.000019592 20 6 -0.000088619 0.000006917 0.000099185 21 1 -0.000017912 -0.000005227 0.000012393 22 1 -0.000033285 0.000002237 -0.000051423 23 1 0.000064854 0.000010687 0.000053329 24 1 0.000007843 0.000006890 -0.000029690 25 1 0.000023283 0.000001003 -0.000015251 26 1 0.000000206 0.000003060 -0.000020054 27 1 0.000004160 -0.000008656 -0.000017491 28 8 0.000178780 0.000008079 -0.000085791 29 1 -0.000002144 0.000007270 0.000013767 30 1 0.000006900 -0.000003279 -0.000016094 31 1 0.000012968 0.000012184 -0.000014393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189422 RMS 0.000052879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192606 RMS 0.000043566 Search for a local minimum. Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 9.15D-07 DEPred=-7.19D-07 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.41D-02 DXMaxT set to 2.60D-01 ITU= -1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00267 0.00368 0.00730 0.01245 Eigenvalues --- 0.01271 0.01327 0.01473 0.01536 0.01740 Eigenvalues --- 0.01748 0.01762 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01766 0.01768 Eigenvalues --- 0.01789 0.01895 0.02123 0.03584 0.06981 Eigenvalues --- 0.07241 0.09600 0.10289 0.13634 0.14508 Eigenvalues --- 0.15989 0.15995 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16027 0.16049 0.16137 0.16301 Eigenvalues --- 0.16386 0.16569 0.19917 0.21762 0.21992 Eigenvalues --- 0.22994 0.23117 0.23650 0.24109 0.24949 Eigenvalues --- 0.25000 0.25046 0.25115 0.25503 0.27088 Eigenvalues --- 0.28504 0.28704 0.29551 0.32189 0.33457 Eigenvalues --- 0.34696 0.34783 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34822 0.34835 Eigenvalues --- 0.34860 0.34875 0.34925 0.35494 0.37982 Eigenvalues --- 0.38203 0.38571 0.39222 0.41081 0.41536 Eigenvalues --- 0.41782 0.41789 0.41815 0.42216 0.46765 Eigenvalues --- 0.54315 0.71552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.44961018D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.28448 0.53834 0.16522 0.01101 0.00095 Iteration 1 RMS(Cart)= 0.00251944 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85562 -0.00004 -0.00011 0.00002 -0.00009 2.85553 R2 2.05345 0.00000 0.00003 -0.00002 0.00001 2.05346 R3 2.06295 0.00000 0.00001 -0.00001 0.00000 2.06296 R4 2.06333 0.00000 -0.00002 0.00003 0.00001 2.06334 R5 2.82809 -0.00012 -0.00026 -0.00001 -0.00027 2.82782 R6 2.28450 -0.00019 -0.00019 0.00002 -0.00017 2.28433 R7 2.63517 -0.00010 -0.00016 0.00001 -0.00015 2.63503 R8 2.63250 -0.00009 -0.00011 -0.00004 -0.00014 2.63235 R9 2.61165 -0.00011 -0.00015 -0.00004 -0.00019 2.61147 R10 2.04618 -0.00001 -0.00003 0.00001 -0.00002 2.04616 R11 2.64448 -0.00008 -0.00015 0.00002 -0.00013 2.64434 R12 2.04731 -0.00002 -0.00003 0.00000 -0.00003 2.04728 R13 2.63727 -0.00006 0.00003 -0.00010 -0.00006 2.63720 R14 2.79608 -0.00010 -0.00030 -0.00004 -0.00034 2.79574 R15 2.61948 -0.00012 -0.00027 0.00006 -0.00021 2.61927 R16 2.04716 -0.00002 -0.00005 0.00002 -0.00004 2.04713 R17 2.04635 -0.00002 -0.00003 0.00000 -0.00003 2.04632 R18 2.64499 -0.00006 -0.00012 0.00003 -0.00009 2.64490 R19 2.62790 -0.00013 -0.00007 -0.00012 -0.00019 2.62771 R20 2.60661 -0.00015 -0.00026 -0.00001 -0.00027 2.60634 R21 2.04774 -0.00003 -0.00005 0.00001 -0.00004 2.04770 R22 2.63670 0.00001 -0.00007 0.00014 0.00007 2.63678 R23 2.04549 -0.00003 -0.00004 -0.00001 -0.00006 2.04543 R24 2.62869 0.00003 0.00016 -0.00010 0.00006 2.62874 R25 2.56296 0.00006 -0.00003 0.00002 -0.00001 2.56295 R26 2.62726 -0.00009 -0.00030 0.00011 -0.00018 2.62708 R27 2.04210 -0.00003 -0.00002 0.00000 -0.00002 2.04208 R28 2.04784 -0.00001 -0.00002 0.00000 -0.00002 2.04783 R29 2.66857 -0.00007 -0.00032 0.00006 -0.00026 2.66830 R30 2.05368 -0.00001 0.00003 -0.00002 0.00001 2.05368 R31 2.06620 0.00004 0.00010 -0.00003 0.00007 2.06628 R32 2.06615 0.00000 0.00009 -0.00004 0.00005 2.06620 A1 1.89701 -0.00004 -0.00014 -0.00001 -0.00014 1.89686 A2 1.92936 0.00002 0.00004 0.00010 0.00014 1.92950 A3 1.92652 0.00001 0.00023 -0.00013 0.00010 1.92662 A4 1.91608 0.00000 0.00001 -0.00001 0.00000 1.91608 A5 1.91572 0.00001 0.00007 -0.00001 0.00005 1.91577 A6 1.87922 -0.00002 -0.00021 0.00006 -0.00015 1.87907 A7 2.06887 -0.00002 -0.00008 -0.00004 -0.00012 2.06875 A8 2.10884 0.00004 0.00004 0.00009 0.00012 2.10896 A9 2.10548 -0.00002 0.00005 -0.00005 0.00000 2.10548 A10 2.07040 -0.00005 -0.00015 0.00000 -0.00015 2.07025 A11 2.13662 0.00004 0.00022 -0.00004 0.00017 2.13679 A12 2.07616 0.00001 -0.00006 0.00004 -0.00002 2.07614 A13 2.10337 0.00000 0.00004 -0.00002 0.00002 2.10339 A14 2.06605 -0.00001 -0.00010 0.00002 -0.00008 2.06596 A15 2.11374 0.00001 0.00007 -0.00001 0.00006 2.11379 A16 2.10949 0.00000 0.00007 -0.00004 0.00003 2.10952 A17 2.09026 0.00000 -0.00003 0.00004 0.00001 2.09026 A18 2.08314 0.00000 -0.00004 0.00000 -0.00004 2.08310 A19 2.06571 -0.00001 -0.00015 0.00007 -0.00008 2.06563 A20 2.10877 0.00000 0.00006 -0.00003 0.00003 2.10880 A21 2.10871 0.00001 0.00009 -0.00004 0.00005 2.10875 A22 2.10873 0.00000 0.00008 -0.00004 0.00004 2.10878 A23 2.08488 0.00000 -0.00008 0.00003 -0.00005 2.08483 A24 2.08923 0.00000 0.00000 0.00000 0.00000 2.08924 A25 2.10291 0.00000 0.00003 -0.00002 0.00000 2.10291 A26 2.10084 0.00000 -0.00002 0.00004 0.00002 2.10086 A27 2.07938 0.00000 -0.00001 -0.00002 -0.00002 2.07936 A28 2.11104 0.00003 0.00028 -0.00014 0.00014 2.11118 A29 2.11521 -0.00002 -0.00004 0.00002 -0.00002 2.11520 A30 2.05694 -0.00001 -0.00024 0.00012 -0.00013 2.05681 A31 2.11550 0.00003 0.00018 -0.00010 0.00009 2.11559 A32 2.08606 -0.00001 0.00007 -0.00007 -0.00001 2.08605 A33 2.08130 -0.00002 -0.00025 0.00017 -0.00008 2.08122 A34 2.09723 0.00003 0.00012 0.00000 0.00012 2.09735 A35 2.11844 0.00000 0.00001 0.00002 0.00003 2.11847 A36 2.06748 -0.00003 -0.00013 -0.00002 -0.00015 2.06733 A37 2.08729 -0.00008 -0.00031 0.00004 -0.00027 2.08703 A38 2.02353 0.00000 0.00016 -0.00003 0.00012 2.02365 A39 2.17236 0.00009 0.00016 -0.00001 0.00015 2.17251 A40 2.08558 0.00002 0.00013 -0.00005 0.00008 2.08566 A41 2.11517 0.00001 -0.00012 0.00010 -0.00002 2.11514 A42 2.08241 -0.00002 -0.00001 -0.00006 -0.00007 2.08235 A43 2.12380 0.00002 0.00013 -0.00002 0.00011 2.12391 A44 2.08587 -0.00002 -0.00018 0.00007 -0.00010 2.08576 A45 2.07316 0.00000 0.00005 -0.00005 0.00000 2.07315 A46 2.05143 0.00014 0.00036 -0.00008 0.00027 2.05170 A47 1.85263 -0.00003 -0.00003 -0.00004 -0.00007 1.85256 A48 1.93922 -0.00003 0.00016 -0.00008 0.00008 1.93930 A49 1.93881 0.00008 0.00032 -0.00007 0.00024 1.93905 A50 1.91041 0.00003 -0.00010 0.00006 -0.00004 1.91037 A51 1.91062 -0.00005 -0.00024 0.00008 -0.00016 1.91046 A52 1.91115 0.00000 -0.00012 0.00006 -0.00006 1.91109 D1 -3.13973 0.00001 0.00044 -0.00066 -0.00022 -3.13995 D2 0.00427 -0.00001 0.00025 -0.00091 -0.00066 0.00361 D3 -1.03566 0.00000 0.00039 -0.00061 -0.00022 -1.03588 D4 2.10834 -0.00001 0.00020 -0.00086 -0.00067 2.10767 D5 1.04157 0.00001 0.00031 -0.00056 -0.00025 1.04132 D6 -2.09762 0.00000 0.00011 -0.00081 -0.00070 -2.09831 D7 -3.13228 -0.00001 0.00001 -0.00185 -0.00184 -3.13412 D8 0.00811 -0.00001 0.00022 -0.00187 -0.00165 0.00646 D9 0.00691 0.00000 0.00020 -0.00160 -0.00140 0.00552 D10 -3.13589 0.00001 0.00041 -0.00162 -0.00121 -3.13710 D11 3.14024 0.00000 0.00024 -0.00005 0.00019 3.14042 D12 -0.01052 0.00000 0.00031 -0.00016 0.00015 -0.01037 D13 -0.00019 0.00000 0.00004 -0.00003 0.00000 -0.00018 D14 3.13224 0.00000 0.00011 -0.00014 -0.00003 3.13221 D15 -3.13855 0.00000 -0.00012 -0.00003 -0.00015 -3.13870 D16 -0.00813 0.00000 0.00005 -0.00008 -0.00004 -0.00817 D17 0.00183 0.00000 0.00009 -0.00005 0.00004 0.00187 D18 3.13225 0.00001 0.00026 -0.00011 0.00015 3.13240 D19 -0.00078 0.00000 -0.00011 0.00002 -0.00009 -0.00087 D20 3.11436 -0.00001 -0.00020 -0.00002 -0.00022 3.11415 D21 -3.13296 0.00000 -0.00019 0.00014 -0.00005 -3.13301 D22 -0.01781 0.00000 -0.00027 0.00009 -0.00018 -0.01799 D23 0.00011 0.00000 0.00005 0.00007 0.00012 0.00024 D24 -3.13968 0.00000 -0.00010 0.00000 -0.00010 -3.13978 D25 -3.11514 0.00001 0.00014 0.00011 0.00025 -3.11488 D26 0.02825 0.00000 -0.00002 0.00005 0.00003 0.02828 D27 0.00154 0.00000 0.00008 -0.00016 -0.00008 0.00145 D28 -3.11204 0.00000 0.00004 -0.00007 -0.00003 -3.11207 D29 3.14134 0.00000 0.00023 -0.00009 0.00014 3.14148 D30 0.02775 0.00000 0.00020 0.00000 0.00020 0.02795 D31 0.66971 0.00001 0.00011 0.00008 0.00019 0.66990 D32 -2.47165 0.00000 0.00020 -0.00002 0.00018 -2.47147 D33 -2.47004 0.00000 -0.00005 0.00001 -0.00004 -2.47008 D34 0.67178 0.00000 0.00004 -0.00008 -0.00005 0.67174 D35 -0.00254 0.00000 -0.00015 0.00015 0.00000 -0.00253 D36 -3.13309 0.00000 -0.00031 0.00020 -0.00011 -3.13320 D37 3.11098 0.00000 -0.00012 0.00006 -0.00006 3.11092 D38 -0.01958 0.00000 -0.00028 0.00011 -0.00017 -0.01975 D39 3.13700 0.00000 0.00020 -0.00006 0.00014 3.13715 D40 0.02301 0.00000 0.00026 -0.00008 0.00017 0.02318 D41 -0.00481 0.00000 0.00012 0.00003 0.00015 -0.00466 D42 -3.11881 0.00001 0.00017 0.00001 0.00018 -3.11863 D43 3.14116 0.00000 -0.00004 0.00014 0.00009 3.14125 D44 0.02878 0.00000 0.00003 0.00012 0.00014 0.02892 D45 -0.00021 0.00000 0.00004 0.00004 0.00008 -0.00013 D46 -3.11259 0.00000 0.00012 0.00002 0.00014 -3.11246 D47 0.00528 0.00000 -0.00014 -0.00008 -0.00022 0.00506 D48 -3.12809 0.00000 -0.00005 0.00004 -0.00001 -3.12811 D49 3.11935 0.00000 -0.00019 -0.00006 -0.00025 3.11910 D50 -0.01402 0.00000 -0.00010 0.00006 -0.00004 -0.01407 D51 -0.00064 -0.00001 0.00000 0.00005 0.00005 -0.00059 D52 3.14148 -0.00001 -0.00015 0.00007 -0.00008 3.14140 D53 3.13297 -0.00001 -0.00009 -0.00006 -0.00015 3.13282 D54 -0.00810 -0.00001 -0.00023 -0.00004 -0.00028 -0.00838 D55 -0.00427 0.00001 0.00016 0.00003 0.00018 -0.00409 D56 3.12902 0.00001 -0.00001 -0.00002 -0.00003 3.12898 D57 3.13675 0.00002 0.00032 0.00000 0.00032 3.13708 D58 -0.01315 0.00002 0.00015 -0.00004 0.00011 -0.01304 D59 3.13822 0.00010 0.00430 0.00043 0.00473 -3.14024 D60 -0.00282 0.00010 0.00414 0.00045 0.00459 0.00177 D61 0.00472 -0.00001 -0.00018 -0.00007 -0.00025 0.00447 D62 3.11731 -0.00001 -0.00025 -0.00005 -0.00030 3.11701 D63 -3.12872 -0.00001 -0.00001 -0.00003 -0.00004 -3.12876 D64 -0.01613 -0.00001 -0.00009 -0.00001 -0.00009 -0.01623 D65 -3.13942 0.00006 0.00367 0.00013 0.00380 -3.13562 D66 -1.06394 0.00006 0.00361 0.00014 0.00375 -1.06019 D67 1.06825 0.00009 0.00380 0.00010 0.00390 1.07215 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016418 0.001800 NO RMS Displacement 0.002519 0.001200 NO Predicted change in Energy=-1.117277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070830 -0.030176 0.123600 2 6 0 0.090481 0.000519 1.634241 3 6 0 1.414348 0.008955 2.331787 4 6 0 1.434556 0.028119 3.725905 5 6 0 2.635119 0.035091 4.410247 6 6 0 3.853649 0.022079 3.722403 7 6 0 3.826948 0.002166 2.327251 8 6 0 2.623316 -0.002824 1.639938 9 1 0 2.634397 -0.026342 0.557385 10 1 0 4.759392 -0.035978 1.777146 11 6 0 5.138389 0.027259 4.455997 12 6 0 5.294661 -0.703212 5.639605 13 6 0 6.491565 -0.706259 6.324912 14 6 0 7.575134 0.031565 5.846980 15 6 0 7.440329 0.769048 4.675218 16 6 0 6.228533 0.756458 3.994029 17 1 0 6.129075 1.353374 3.095072 18 1 0 8.258796 1.358827 4.287904 19 8 0 8.709519 -0.032448 6.587590 20 6 0 9.826971 0.702976 6.135691 21 1 0 10.621781 0.516189 6.852935 22 1 0 10.144558 0.367648 5.144593 23 1 0 9.607545 1.773696 6.105724 24 1 0 6.619153 -1.280022 7.233811 25 1 0 4.469474 -1.298199 6.012753 26 1 0 2.636826 0.075814 5.492855 27 1 0 0.489445 0.046094 4.253974 28 8 0 -0.939325 0.015869 2.267097 29 1 0 -0.962977 -0.030794 -0.211115 30 1 0 0.590711 0.838838 -0.284178 31 1 0 0.578925 -0.923434 -0.245335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511081 0.000000 3 C 2.585085 1.496418 0.000000 4 C 3.852239 2.486434 1.394396 0.000000 5 C 4.995517 3.765978 2.410594 1.381928 0.000000 6 C 5.221478 4.303756 2.807877 2.419104 1.399327 7 C 4.354945 3.800191 2.412613 2.771362 2.400086 8 C 2.969042 2.532843 1.392981 2.401118 2.770594 9 H 2.600011 2.762581 2.153664 3.388526 3.853353 10 H 4.971605 4.671240 3.391012 3.854388 3.383904 11 C 6.667317 5.783113 4.287316 3.775105 2.503700 12 C 7.626775 6.604670 5.148366 4.370069 3.021518 13 C 8.952050 7.967170 6.498823 5.733018 4.368949 14 C 9.437980 8.588839 7.093121 6.496589 5.144702 15 C 8.698592 7.991148 6.510134 6.125315 4.868156 16 C 7.315485 6.619344 5.147638 4.856396 3.688662 17 H 6.888119 6.358369 4.961725 4.918614 3.959202 18 H 9.290508 8.695303 7.245344 6.975449 5.778667 19 O 10.789353 9.941055 8.445892 7.817801 6.453194 20 C 11.483251 10.749686 9.258703 8.757576 7.426033 21 H 12.526174 11.764734 10.270097 9.717080 8.365701 22 H 11.262709 10.655600 9.179166 8.831313 7.552584 23 H 11.401258 10.663621 9.191593 8.689553 7.383232 24 H 9.746679 8.695891 7.265073 6.395052 5.057129 25 H 7.459094 6.327212 4.959028 4.024863 2.776787 26 H 5.951846 4.623682 3.389878 2.137718 1.083374 27 H 4.152234 2.650330 2.133455 1.082781 2.151385 28 O 2.370045 1.208818 2.354572 2.786320 4.167747 29 H 1.086642 2.125110 3.481322 4.609963 5.857271 30 H 1.091670 2.152520 2.865372 4.177333 5.182977 31 H 1.091871 2.150598 2.865107 4.172326 5.178914 6 7 8 9 10 6 C 0.000000 7 C 1.395549 0.000000 8 C 2.418884 1.386058 0.000000 9 H 3.392088 2.134343 1.082865 0.000000 10 H 2.146570 1.083292 2.140735 2.450207 0.000000 11 C 1.479440 2.500412 3.775803 4.633791 2.706267 12 C 2.505639 3.690993 4.860450 5.776169 3.956047 13 C 3.776523 4.856268 6.116139 6.971686 4.912421 14 C 4.285250 5.141814 6.497761 7.238374 4.949396 15 C 3.785511 4.376937 5.745636 6.378572 4.029183 16 C 2.500633 3.019058 4.372167 5.033996 2.775050 17 H 2.709881 2.777607 4.030762 4.533900 2.354413 18 H 4.638104 5.032491 6.373732 6.889799 4.527164 19 O 5.638417 6.480061 7.843597 8.559821 6.224460 20 C 6.478284 7.141122 8.520717 9.131404 6.724830 21 H 7.473419 8.180207 9.561390 10.184626 7.774068 22 H 6.458914 6.926989 8.305958 8.809099 6.364167 23 H 6.469598 7.129549 8.478133 9.091150 6.746562 24 H 4.655477 5.789192 6.992093 7.875574 5.897589 25 H 2.714421 3.960646 4.920144 5.894589 4.429179 26 H 2.148964 3.382729 3.853743 4.936528 4.280686 27 H 3.406026 3.853974 3.374757 4.274440 4.936989 28 O 5.009047 4.766672 3.617469 3.961866 5.719974 29 H 6.218942 5.421049 4.035922 3.678547 6.057946 30 H 5.231305 4.241794 2.922687 2.373482 4.732046 31 H 5.230751 4.245538 2.929387 2.382037 4.728035 11 12 13 14 15 11 C 0.000000 12 C 1.399621 0.000000 13 C 2.421152 1.379215 0.000000 14 C 2.805812 2.404882 1.395322 0.000000 15 C 2.428423 2.775155 2.407939 1.391071 0.000000 16 C 1.390525 2.389702 2.764370 2.402547 1.390190 17 H 2.142932 3.376454 3.847772 3.378056 2.134874 18 H 3.396803 3.855542 3.396629 2.158643 1.080620 19 O 4.159354 3.606918 2.332883 1.356256 2.431133 20 C 5.026010 4.771300 3.625835 2.367471 2.798823 21 H 6.004329 5.597975 4.339571 3.244821 3.863681 22 H 5.064756 4.991320 3.986324 2.684816 2.773858 23 H 5.073953 4.995329 3.988427 2.689361 2.784329 24 H 3.408504 2.151390 1.082396 2.134821 3.379262 25 H 2.151227 1.083597 2.129951 3.382437 3.858561 26 H 2.708367 2.773536 4.020320 4.951187 4.921661 27 H 4.653369 5.056830 6.393767 7.262566 7.001063 28 O 6.459877 7.124147 8.497379 9.236439 8.751281 29 H 7.681924 8.593084 9.937107 10.469180 9.753540 30 H 6.618859 7.719863 8.993747 9.328717 8.456817 31 H 6.617783 7.544480 8.841641 9.326053 8.611342 16 17 18 19 20 16 C 0.000000 17 H 1.083662 0.000000 18 H 2.138032 2.441022 0.000000 19 O 3.674810 4.558166 2.725317 0.000000 20 C 4.187880 4.831441 2.510704 1.412005 0.000000 21 H 5.247067 5.916657 3.587914 2.007027 1.086762 22 H 4.100027 4.614791 2.296181 2.074043 1.093426 23 H 4.112390 4.619572 2.301241 2.073837 1.093384 24 H 3.846560 4.929920 4.281393 2.518665 3.927880 25 H 3.375078 4.277614 4.939014 4.462124 5.720367 26 H 3.950963 4.424627 5.891059 6.171529 7.246017 27 H 5.788723 5.904020 7.879545 8.545265 9.547866 28 O 7.410057 7.241321 9.512761 10.572095 11.460858 29 H 8.367843 7.946319 10.354386 11.822841 12.539671 30 H 7.077774 6.508269 8.942810 10.672179 11.249075 31 H 7.260324 6.866320 9.205400 10.657828 11.352932 21 22 23 24 25 21 H 0.000000 22 H 1.779955 0.000000 23 H 1.779978 1.785813 0.000000 24 H 4.403689 4.416800 4.419079 0.000000 25 H 6.469065 5.977903 5.987066 2.472333 0.000000 26 H 8.111921 7.521468 7.200648 4.552818 2.348788 27 H 10.470903 9.701432 9.463262 6.943438 4.554235 28 O 12.447466 11.456709 11.360523 9.136639 6.709085 29 H 13.579640 12.337734 12.445664 10.699354 8.357893 30 H 12.315229 10.998617 11.090902 9.866704 7.698252 31 H 12.382121 11.055295 11.363382 9.620246 7.378380 26 27 28 29 30 26 H 0.000000 27 H 2.479305 0.000000 28 O 4.816426 2.447443 0.000000 29 H 6.745755 4.696005 2.478764 0.000000 30 H 6.175994 4.607985 3.086631 1.782005 0.000000 31 H 6.177400 4.603452 3.082155 1.781976 1.762740 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474899 -1.232288 0.297394 2 6 0 -4.733737 0.032400 -0.069498 3 6 0 -3.237806 0.020190 -0.033331 4 6 0 -2.552240 1.188863 -0.362789 5 6 0 -1.170878 1.221901 -0.341001 6 6 0 -0.431107 0.087744 0.011901 7 6 0 -1.122887 -1.078651 0.341324 8 6 0 -2.508311 -1.113352 0.317832 9 1 0 -3.017398 -2.030679 0.586046 10 1 0 -0.568921 -1.959062 0.643849 11 6 0 1.047654 0.124793 0.037126 12 6 0 1.731853 1.255786 0.497199 13 6 0 3.110197 1.294016 0.527854 14 6 0 3.852052 0.196207 0.090372 15 6 0 3.192551 -0.936389 -0.375851 16 6 0 1.802691 -0.960124 -0.394652 17 1 0 1.301041 -1.839258 -0.781687 18 1 0 3.741179 -1.796724 -0.731618 19 8 0 5.200375 0.326286 0.157724 20 6 0 5.984362 -0.764187 -0.278157 21 1 0 7.020215 -0.466340 -0.139060 22 1 0 5.779712 -1.658889 0.316156 23 1 0 5.806036 -0.979546 -1.335184 24 1 0 3.641911 2.162534 0.894648 25 1 0 1.170407 2.108564 0.860146 26 1 0 -0.650083 2.128805 -0.623838 27 1 0 -3.128409 2.061789 -0.642867 28 8 0 -5.334146 1.033462 -0.383544 29 1 0 -6.542391 -1.046164 0.216095 30 1 0 -5.190648 -2.049792 -0.367912 31 1 0 -5.229445 -1.534684 1.317439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906486 0.1652714 0.1558522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8273726135 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.08D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.26D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000004 0.000009 Ang= -0.01 deg. 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(RM062X) = -730.382939420 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010561 -0.000012068 -0.000002317 2 6 -0.000024543 0.000015101 0.000017334 3 6 0.000011289 -0.000006667 -0.000004809 4 6 0.000008590 -0.000000059 -0.000007965 5 6 -0.000006329 -0.000001189 -0.000012991 6 6 -0.000012006 0.000002050 -0.000009466 7 6 -0.000006955 -0.000003594 0.000001746 8 6 -0.000000415 0.000009905 0.000008795 9 1 0.000002535 0.000010546 0.000002294 10 1 -0.000003007 0.000004187 0.000002289 11 6 0.000023453 0.000010434 -0.000003616 12 6 0.000022962 -0.000006273 0.000014089 13 6 -0.000022689 -0.000003256 -0.000012092 14 6 -0.000011480 0.000001331 -0.000008714 15 6 -0.000012221 -0.000003894 0.000006786 16 6 -0.000013607 -0.000009419 0.000010690 17 1 -0.000001280 0.000000742 0.000007905 18 1 -0.000010066 0.000000402 0.000006494 19 8 0.000006592 -0.000003734 0.000014931 20 6 0.000000881 -0.000001308 0.000004249 21 1 -0.000006807 -0.000004455 0.000008512 22 1 0.000001512 0.000000259 0.000008884 23 1 -0.000004158 -0.000000749 0.000009497 24 1 -0.000000696 -0.000002290 -0.000004177 25 1 0.000003391 -0.000000285 -0.000007255 26 1 -0.000000791 -0.000004256 -0.000006111 27 1 0.000001323 -0.000008349 -0.000007069 28 8 0.000036146 -0.000001412 -0.000028240 29 1 0.000002113 0.000004097 -0.000003643 30 1 0.000008446 0.000005131 0.000004769 31 1 -0.000002745 0.000009074 -0.000010799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036146 RMS 0.000009867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041090 RMS 0.000007151 Search for a local minimum. Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.20D-06 DEPred=-1.12D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 4.3800D-01 3.0089D-02 Trust test= 1.07D+00 RLast= 1.00D-02 DXMaxT set to 2.60D-01 ITU= 1 -1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00365 0.00384 0.00734 0.01245 Eigenvalues --- 0.01271 0.01331 0.01506 0.01560 0.01744 Eigenvalues --- 0.01756 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01767 0.01772 Eigenvalues --- 0.01797 0.01904 0.02236 0.03583 0.06972 Eigenvalues --- 0.07248 0.09663 0.10288 0.13245 0.15057 Eigenvalues --- 0.15981 0.15995 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16014 0.16070 0.16115 0.16302 Eigenvalues --- 0.16471 0.16737 0.21451 0.21966 0.22147 Eigenvalues --- 0.22998 0.23122 0.23440 0.24116 0.24946 Eigenvalues --- 0.24999 0.25035 0.25119 0.25535 0.28448 Eigenvalues --- 0.28646 0.29480 0.30317 0.32182 0.34352 Eigenvalues --- 0.34681 0.34798 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34823 0.34847 Eigenvalues --- 0.34871 0.34899 0.34992 0.35979 0.38023 Eigenvalues --- 0.38202 0.38678 0.39369 0.41025 0.41454 Eigenvalues --- 0.41788 0.41795 0.41826 0.42218 0.47429 Eigenvalues --- 0.53810 0.76924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.51647989D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53175 0.12334 0.23891 0.09623 0.00976 Iteration 1 RMS(Cart)= 0.00067515 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85553 -0.00001 -0.00001 -0.00001 -0.00002 2.85551 R2 2.05346 0.00000 0.00001 -0.00001 0.00000 2.05346 R3 2.06296 0.00000 0.00000 -0.00001 0.00000 2.06296 R4 2.06334 0.00000 -0.00001 0.00001 -0.00001 2.06333 R5 2.82782 -0.00001 -0.00001 -0.00003 -0.00004 2.82778 R6 2.28433 -0.00004 -0.00002 -0.00002 -0.00004 2.28429 R7 2.63503 -0.00002 -0.00002 -0.00001 -0.00003 2.63499 R8 2.63235 -0.00002 0.00001 -0.00005 -0.00004 2.63231 R9 2.61147 -0.00002 0.00001 -0.00005 -0.00004 2.61143 R10 2.04616 0.00000 0.00000 0.00000 -0.00001 2.04615 R11 2.64434 -0.00001 -0.00002 0.00000 -0.00002 2.64432 R12 2.04728 0.00000 0.00000 0.00000 -0.00001 2.04727 R13 2.63720 -0.00001 0.00004 -0.00007 -0.00003 2.63718 R14 2.79574 0.00001 0.00001 -0.00002 -0.00001 2.79573 R15 2.61927 -0.00001 -0.00004 0.00002 -0.00003 2.61924 R16 2.04713 -0.00001 -0.00001 0.00000 -0.00001 2.04712 R17 2.04632 0.00000 0.00000 -0.00001 -0.00001 2.04631 R18 2.64490 0.00000 -0.00003 0.00002 -0.00001 2.64489 R19 2.62771 -0.00003 0.00005 -0.00011 -0.00006 2.62765 R20 2.60634 -0.00003 0.00000 -0.00006 -0.00006 2.60628 R21 2.04770 -0.00001 -0.00001 -0.00001 -0.00001 2.04769 R22 2.63678 -0.00001 -0.00008 0.00008 0.00000 2.63678 R23 2.04543 0.00000 0.00000 -0.00002 -0.00001 2.04542 R24 2.62874 0.00000 0.00005 -0.00006 -0.00001 2.62874 R25 2.56295 0.00002 -0.00001 0.00005 0.00004 2.56299 R26 2.62708 -0.00001 -0.00007 0.00005 -0.00001 2.62706 R27 2.04208 -0.00001 -0.00001 -0.00001 -0.00001 2.04206 R28 2.04783 0.00000 0.00000 0.00000 -0.00001 2.04782 R29 2.66830 0.00000 -0.00004 0.00003 -0.00001 2.66830 R30 2.05368 0.00000 0.00001 -0.00001 0.00000 2.05368 R31 2.06628 0.00000 0.00001 -0.00001 0.00000 2.06628 R32 2.06620 0.00000 0.00002 -0.00002 0.00000 2.06620 A1 1.89686 0.00000 -0.00001 -0.00002 -0.00003 1.89684 A2 1.92950 -0.00001 -0.00004 0.00002 -0.00003 1.92948 A3 1.92662 0.00001 0.00007 -0.00003 0.00004 1.92666 A4 1.91608 0.00001 0.00000 0.00002 0.00002 1.91610 A5 1.91577 0.00000 0.00001 -0.00002 -0.00001 1.91576 A6 1.87907 0.00000 -0.00003 0.00004 0.00001 1.87908 A7 2.06875 0.00000 0.00002 -0.00003 -0.00001 2.06874 A8 2.10896 0.00000 -0.00004 0.00005 0.00001 2.10897 A9 2.10548 0.00000 0.00002 -0.00003 0.00000 2.10547 A10 2.07025 0.00000 -0.00001 -0.00001 -0.00002 2.07024 A11 2.13679 0.00000 0.00002 -0.00001 0.00001 2.13680 A12 2.07614 0.00000 -0.00002 0.00003 0.00001 2.07615 A13 2.10339 0.00000 0.00001 -0.00001 0.00000 2.10339 A14 2.06596 0.00000 -0.00001 0.00000 0.00000 2.06596 A15 2.11379 0.00000 0.00000 0.00001 0.00001 2.11380 A16 2.10952 0.00000 0.00002 -0.00002 0.00000 2.10952 A17 2.09026 0.00000 -0.00002 0.00003 0.00001 2.09027 A18 2.08310 0.00000 0.00000 -0.00001 -0.00001 2.08309 A19 2.06563 0.00000 -0.00004 0.00004 0.00000 2.06563 A20 2.10880 0.00000 0.00002 -0.00002 0.00000 2.10880 A21 2.10875 0.00000 0.00002 -0.00002 0.00000 2.10876 A22 2.10878 0.00000 0.00002 -0.00002 0.00000 2.10877 A23 2.08483 0.00000 -0.00002 0.00002 0.00000 2.08484 A24 2.08924 0.00000 0.00000 0.00000 0.00000 2.08923 A25 2.10291 0.00000 0.00001 -0.00002 0.00000 2.10290 A26 2.10086 0.00000 -0.00002 0.00002 0.00000 2.10086 A27 2.07936 0.00000 0.00001 -0.00001 0.00000 2.07937 A28 2.11118 0.00000 0.00008 -0.00008 0.00000 2.11118 A29 2.11520 0.00000 -0.00002 0.00001 0.00000 2.11519 A30 2.05681 0.00000 -0.00006 0.00006 0.00000 2.05681 A31 2.11559 0.00000 0.00005 -0.00005 0.00000 2.11559 A32 2.08605 0.00000 0.00004 -0.00005 -0.00002 2.08604 A33 2.08122 0.00000 -0.00009 0.00010 0.00001 2.08123 A34 2.09735 0.00000 0.00000 0.00001 0.00001 2.09736 A35 2.11847 0.00000 -0.00001 0.00002 0.00001 2.11848 A36 2.06733 0.00000 0.00001 -0.00003 -0.00002 2.06731 A37 2.08703 -0.00001 -0.00003 0.00000 -0.00003 2.08700 A38 2.02365 -0.00001 0.00001 -0.00004 -0.00003 2.02362 A39 2.17251 0.00002 0.00002 0.00003 0.00005 2.17256 A40 2.08566 0.00000 0.00003 -0.00002 0.00001 2.08567 A41 2.11514 0.00000 -0.00005 0.00007 0.00002 2.11516 A42 2.08235 -0.00001 0.00003 -0.00006 -0.00003 2.08232 A43 2.12391 0.00000 0.00001 -0.00001 0.00000 2.12391 A44 2.08576 0.00000 -0.00004 0.00004 0.00000 2.08576 A45 2.07315 0.00000 0.00003 -0.00003 0.00000 2.07316 A46 2.05170 0.00002 0.00007 -0.00001 0.00006 2.05176 A47 1.85256 -0.00001 0.00001 -0.00005 -0.00004 1.85252 A48 1.93930 0.00000 0.00004 -0.00003 0.00001 1.93931 A49 1.93905 0.00000 0.00004 -0.00003 0.00001 1.93907 A50 1.91037 0.00000 -0.00003 0.00003 0.00000 1.91037 A51 1.91046 0.00000 -0.00004 0.00004 0.00000 1.91046 A52 1.91109 0.00000 -0.00002 0.00004 0.00002 1.91111 D1 -3.13995 0.00000 0.00032 0.00022 0.00054 -3.13941 D2 0.00361 0.00000 0.00038 0.00031 0.00069 0.00430 D3 -1.03588 0.00000 0.00029 0.00024 0.00052 -1.03536 D4 2.10767 0.00000 0.00035 0.00033 0.00068 2.10835 D5 1.04132 0.00000 0.00027 0.00027 0.00054 1.04185 D6 -2.09831 0.00000 0.00033 0.00036 0.00069 -2.09762 D7 -3.13412 0.00001 0.00077 0.00051 0.00127 -3.13284 D8 0.00646 0.00001 0.00079 0.00059 0.00138 0.00783 D9 0.00552 0.00000 0.00071 0.00042 0.00112 0.00664 D10 -3.13710 0.00001 0.00073 0.00050 0.00122 -3.13587 D11 3.14042 0.00000 0.00003 0.00002 0.00006 3.14048 D12 -0.01037 0.00000 0.00009 0.00001 0.00010 -0.01027 D13 -0.00018 0.00000 0.00002 -0.00006 -0.00004 -0.00022 D14 3.13221 0.00000 0.00007 -0.00007 0.00000 3.13221 D15 -3.13870 0.00000 0.00001 -0.00001 -0.00001 -3.13871 D16 -0.00817 0.00000 0.00004 -0.00002 0.00001 -0.00815 D17 0.00187 0.00000 0.00003 0.00007 0.00009 0.00196 D18 3.13240 0.00000 0.00006 0.00006 0.00012 3.13252 D19 -0.00087 0.00000 -0.00001 -0.00002 -0.00003 -0.00090 D20 3.11415 0.00000 0.00000 -0.00001 -0.00001 3.11414 D21 -3.13301 0.00000 -0.00007 0.00000 -0.00007 -3.13307 D22 -0.01799 0.00000 -0.00005 0.00000 -0.00005 -0.01804 D23 0.00024 0.00000 -0.00003 0.00007 0.00004 0.00028 D24 -3.13978 0.00000 -0.00001 0.00003 0.00002 -3.13976 D25 -3.11488 0.00000 -0.00005 0.00007 0.00002 -3.11486 D26 0.02828 0.00000 -0.00003 0.00003 0.00000 0.02828 D27 0.00145 0.00000 0.00007 -0.00006 0.00001 0.00146 D28 -3.11207 0.00000 0.00003 -0.00008 -0.00005 -3.11212 D29 3.14148 0.00000 0.00005 -0.00002 0.00003 3.14151 D30 0.02795 0.00000 0.00001 -0.00003 -0.00002 0.02793 D31 0.66990 0.00000 0.00007 0.00010 0.00017 0.67007 D32 -2.47147 0.00000 0.00012 0.00006 0.00018 -2.47128 D33 -2.47008 0.00000 0.00009 0.00006 0.00015 -2.46993 D34 0.67174 0.00000 0.00014 0.00002 0.00016 0.67190 D35 -0.00253 0.00000 -0.00007 -0.00001 -0.00008 -0.00261 D36 -3.13320 0.00000 -0.00010 0.00000 -0.00010 -3.13330 D37 3.11092 0.00000 -0.00003 0.00000 -0.00002 3.11090 D38 -0.01975 0.00000 -0.00006 0.00001 -0.00004 -0.01979 D39 3.13715 0.00000 0.00004 -0.00002 0.00003 3.13717 D40 0.02318 0.00000 0.00005 -0.00004 0.00001 0.02319 D41 -0.00466 0.00000 -0.00001 0.00002 0.00002 -0.00465 D42 -3.11863 0.00000 0.00000 0.00000 0.00000 -3.11863 D43 3.14125 0.00000 -0.00007 0.00007 0.00001 3.14125 D44 0.02892 0.00000 -0.00006 0.00007 0.00001 0.02893 D45 -0.00013 0.00000 -0.00002 0.00003 0.00002 -0.00011 D46 -3.11246 0.00000 -0.00001 0.00003 0.00002 -3.11243 D47 0.00506 0.00000 0.00002 -0.00007 -0.00004 0.00502 D48 -3.12811 0.00000 -0.00002 0.00001 -0.00001 -3.12812 D49 3.11910 0.00000 0.00002 -0.00004 -0.00002 3.11908 D50 -0.01407 0.00000 -0.00003 0.00003 0.00001 -0.01406 D51 -0.00059 0.00000 -0.00002 0.00005 0.00003 -0.00056 D52 3.14140 0.00000 -0.00003 0.00005 0.00001 3.14141 D53 3.13282 0.00000 0.00003 -0.00002 0.00000 3.13283 D54 -0.00838 0.00000 0.00001 -0.00003 -0.00002 -0.00839 D55 -0.00409 0.00000 -0.00001 0.00001 0.00000 -0.00409 D56 3.12898 0.00000 0.00000 -0.00004 -0.00004 3.12895 D57 3.13708 0.00000 0.00001 0.00001 0.00002 3.13709 D58 -0.01304 0.00000 0.00002 -0.00003 -0.00001 -0.01305 D59 -3.14024 0.00000 -0.00022 -0.00006 -0.00028 -3.14052 D60 0.00177 0.00000 -0.00023 -0.00006 -0.00030 0.00147 D61 0.00447 0.00000 0.00002 -0.00005 -0.00002 0.00445 D62 3.11701 0.00000 0.00001 -0.00004 -0.00003 3.11698 D63 -3.12876 0.00000 0.00002 -0.00001 0.00001 -3.12875 D64 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D65 -3.13562 0.00000 -0.00004 0.00002 -0.00002 -3.13564 D66 -1.06019 -0.00001 -0.00005 0.00001 -0.00004 -1.06023 D67 1.07215 0.00000 -0.00002 0.00002 0.00000 1.07215 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003591 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-3.834308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070813 -0.031109 0.123672 2 6 0 0.090495 0.001016 1.634273 3 6 0 1.414359 0.009324 2.331780 4 6 0 1.434573 0.028246 3.725884 5 6 0 2.635125 0.035161 4.410207 6 6 0 3.853639 0.022299 3.722356 7 6 0 3.826926 0.002648 2.327216 8 6 0 2.623299 -0.002222 1.639921 9 1 0 2.634367 -0.025441 0.557366 10 1 0 4.759359 -0.035334 1.777093 11 6 0 5.138381 0.027392 4.455940 12 6 0 5.294745 -0.703433 5.639311 13 6 0 6.491617 -0.706540 6.324613 14 6 0 7.575115 0.031538 5.846913 15 6 0 7.440204 0.769363 4.675384 16 6 0 6.228407 0.756855 3.994210 17 1 0 6.128863 1.354060 3.095459 18 1 0 8.258571 1.359379 4.288238 19 8 0 8.709501 -0.032603 6.587551 20 6 0 9.827052 0.702753 6.135796 21 1 0 10.621764 0.515810 6.853105 22 1 0 10.144704 0.367469 5.144704 23 1 0 9.607744 1.773500 6.105910 24 1 0 6.619278 -1.280564 7.233329 25 1 0 4.469626 -1.298627 6.012258 26 1 0 2.636846 0.075704 5.492817 27 1 0 0.489464 0.046042 4.253956 28 8 0 -0.939269 0.017428 2.267125 29 1 0 -0.963003 -0.030874 -0.211016 30 1 0 0.591674 0.836937 -0.284912 31 1 0 0.577882 -0.925284 -0.244442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511071 0.000000 3 C 2.585051 1.496396 0.000000 4 C 3.852180 2.486387 1.394379 0.000000 5 C 4.995445 3.765915 2.410560 1.381909 0.000000 6 C 5.221413 4.303696 2.807839 2.419077 1.399315 7 C 4.354897 3.800143 2.412580 2.771332 2.400062 8 C 2.969011 2.532812 1.392960 2.401092 2.770564 9 H 2.599987 2.762555 2.153641 3.388494 3.853318 10 H 4.971547 4.671189 3.390973 3.854352 3.383878 11 C 6.667249 5.783048 4.287274 3.775073 2.503685 12 C 7.626517 6.604604 5.148318 4.370067 3.021555 13 C 8.951793 7.967075 6.498748 5.732975 4.368935 14 C 9.437900 8.588760 7.093065 6.496540 5.144670 15 C 8.698664 7.991053 6.510065 6.125228 4.868075 16 C 7.315594 6.619257 5.147576 4.856307 3.688573 17 H 6.888409 6.358276 4.961660 4.918493 3.959073 18 H 9.290664 8.695179 7.245247 6.975321 5.778544 19 O 10.789285 9.940994 8.445854 7.817764 6.453174 20 C 11.483396 10.749729 9.258768 8.757645 7.426113 21 H 12.526250 11.764728 10.270113 9.717084 8.365714 22 H 11.262899 10.655727 9.179310 8.831450 7.552727 23 H 11.401615 10.663736 9.191732 8.689716 7.383403 24 H 9.746320 8.695797 7.264997 6.395024 5.057136 25 H 7.458660 6.327133 4.958963 4.024879 2.776860 26 H 5.951777 4.623617 3.389843 2.137701 1.083370 27 H 4.152164 2.650272 2.133434 1.082777 2.151371 28 O 2.370024 1.208795 2.354530 2.786255 4.167663 29 H 1.086642 2.125081 3.481275 4.609885 5.857183 30 H 1.091669 2.152491 2.865105 4.177432 5.182922 31 H 1.091868 2.150616 2.865328 4.172125 5.178848 6 7 8 9 10 6 C 0.000000 7 C 1.395534 0.000000 8 C 2.418858 1.386043 0.000000 9 H 3.392059 2.134327 1.082860 0.000000 10 H 2.146555 1.083287 2.140716 2.450188 0.000000 11 C 1.479436 2.500398 3.775775 4.633762 2.706254 12 C 2.505632 3.690938 4.860396 5.776110 3.955974 13 C 3.776490 4.856203 6.116068 6.971614 4.912349 14 C 4.285232 5.141792 6.497723 7.238338 4.949383 15 C 3.785474 4.376931 5.745603 6.378546 4.029213 16 C 2.500600 3.019075 4.372149 5.033985 2.775117 17 H 2.709839 2.777666 4.030765 4.533921 2.354579 18 H 4.638041 5.032475 6.373683 6.889760 4.527202 19 O 5.638418 6.480065 7.843585 8.559815 6.224479 20 C 6.478377 7.141215 8.520795 9.131476 6.724922 21 H 7.473463 8.180271 9.561437 10.184684 7.774153 22 H 6.459080 6.927168 8.306125 8.809268 6.364353 23 H 6.469757 7.129678 8.478250 9.091233 6.746656 24 H 4.655442 5.789111 6.992011 7.875489 5.897492 25 H 2.714395 3.960545 4.920053 5.894491 4.429049 26 H 2.148946 3.382699 3.853708 4.936487 4.280654 27 H 3.406000 3.853941 3.374724 4.274400 4.936950 28 O 5.008961 4.766597 3.617411 3.961817 5.719902 29 H 6.218865 5.420993 4.035883 3.678520 6.057889 30 H 5.230893 4.241003 2.921758 2.371861 4.730995 31 H 5.231060 4.246265 2.930290 2.383641 4.728992 11 12 13 14 15 11 C 0.000000 12 C 1.399616 0.000000 13 C 2.421125 1.379185 0.000000 14 C 2.805797 2.404864 1.395322 0.000000 15 C 2.428388 2.775118 2.407916 1.391067 0.000000 16 C 1.390492 2.389671 2.764341 2.402543 1.390182 17 H 2.142897 3.376420 3.847738 3.378048 2.134865 18 H 3.396749 3.855497 3.396612 2.158644 1.080613 19 O 4.159359 3.606901 2.332882 1.356278 2.431182 20 C 5.026099 4.771338 3.625864 2.367531 2.798979 21 H 6.004369 5.597944 4.339534 3.244844 3.863817 22 H 5.064911 4.991350 3.986317 2.684909 2.774184 23 H 5.074101 4.995486 3.988568 2.689441 2.784407 24 H 3.408475 2.151363 1.082389 2.134803 3.379231 25 H 2.151206 1.083589 2.129925 3.382416 3.858516 26 H 2.708343 2.773615 4.020330 4.951145 4.921545 27 H 4.653340 5.056841 6.393734 7.262518 7.000970 28 O 6.459786 7.124199 8.497376 9.236331 8.751039 29 H 7.681845 8.592908 9.936917 10.469091 9.753521 30 H 6.618427 7.719329 8.993190 9.328258 8.456445 31 H 6.618106 7.544307 8.841526 9.326381 8.612084 16 17 18 19 20 16 C 0.000000 17 H 1.083658 0.000000 18 H 2.138002 2.440984 0.000000 19 O 3.674845 4.558205 2.725398 0.000000 20 C 4.188026 4.831609 2.510928 1.412002 0.000000 21 H 5.247186 5.916817 3.588152 2.006994 1.086760 22 H 4.100321 4.615164 2.296719 2.074047 1.093427 23 H 4.112512 4.619671 2.301238 2.073843 1.093383 24 H 3.846524 4.929880 4.281372 2.518625 3.927842 25 H 3.375031 4.277561 4.938962 4.462098 5.720384 26 H 3.950836 4.424443 5.890893 6.171492 7.246080 27 H 5.788626 5.903884 7.879407 8.545225 9.547939 28 O 7.409802 7.240940 9.512413 10.572008 11.460801 29 H 8.367845 7.946407 10.354396 11.822768 12.539757 30 H 7.077433 6.508055 8.942480 10.671737 11.248809 31 H 7.261143 6.867586 9.206403 10.658154 11.353638 21 22 23 24 25 21 H 0.000000 22 H 1.779951 0.000000 23 H 1.779977 1.785823 0.000000 24 H 4.403569 4.416672 4.419198 0.000000 25 H 6.469003 5.977879 5.987236 2.472315 0.000000 26 H 8.111904 7.521585 7.200821 4.552869 2.348976 27 H 10.470900 9.701567 9.463450 6.943426 4.554279 28 O 12.447372 11.456764 11.360438 9.136717 6.709260 29 H 13.579672 12.337891 12.445883 10.699111 8.357619 30 H 12.314914 10.998250 11.090954 9.866092 7.697629 31 H 12.382709 11.056138 11.364366 9.619862 7.377761 26 27 28 29 30 26 H 0.000000 27 H 2.479295 0.000000 28 O 4.816335 2.447365 0.000000 29 H 6.745664 4.695908 2.478726 0.000000 30 H 6.176111 4.608392 3.086791 1.782015 0.000000 31 H 6.177171 4.602920 3.081951 1.781969 1.762740 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474899 -1.231876 0.298604 2 6 0 -4.733695 0.032379 -0.069648 3 6 0 -3.237788 0.020158 -0.033412 4 6 0 -2.552233 1.188884 -0.362632 5 6 0 -1.170890 1.221915 -0.340842 6 6 0 -0.431127 0.087703 0.011856 7 6 0 -1.122901 -1.078749 0.341021 8 6 0 -2.508310 -1.113457 0.317466 9 1 0 -3.017398 -2.030862 0.585389 10 1 0 -0.568944 -1.959226 0.643347 11 6 0 1.047630 0.124754 0.037106 12 6 0 1.731815 1.255582 0.497588 13 6 0 3.110128 1.293826 0.528242 14 6 0 3.852012 0.196183 0.090394 15 6 0 3.192509 -0.936243 -0.376229 16 6 0 1.802658 -0.959975 -0.395056 17 1 0 1.301014 -1.838959 -0.782429 18 1 0 3.741114 -1.796450 -0.732321 19 8 0 5.200349 0.326305 0.157811 20 6 0 5.984463 -0.764067 -0.278082 21 1 0 7.020265 -0.466091 -0.138900 22 1 0 5.779892 -1.658819 0.316183 23 1 0 5.806235 -0.979391 -1.335134 24 1 0 3.641835 2.162212 0.895339 25 1 0 1.170350 2.108210 0.860835 26 1 0 -0.650090 2.128866 -0.623503 27 1 0 -3.128407 2.061872 -0.642492 28 8 0 -5.334045 1.033145 -0.384660 29 1 0 -6.542365 -1.045945 0.216526 30 1 0 -5.190233 -2.050234 -0.365473 31 1 0 -5.229937 -1.532890 1.319173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907242 0.1652707 0.1558556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8337707888 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.08D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.26D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. 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(RM062X) = -730.382939440 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005071 0.000011502 -0.000006120 2 6 -0.000000370 -0.000002678 -0.000001941 3 6 0.000006352 0.000004007 -0.000005047 4 6 -0.000002887 -0.000001674 -0.000001621 5 6 -0.000000075 -0.000004579 0.000000355 6 6 -0.000006311 0.000003094 -0.000004783 7 6 0.000004055 0.000001910 -0.000001797 8 6 0.000001584 -0.000000017 -0.000003287 9 1 0.000003236 0.000004684 -0.000001248 10 1 0.000001399 0.000004684 0.000000784 11 6 0.000008284 0.000001943 -0.000000868 12 6 0.000002343 -0.000005218 0.000007623 13 6 -0.000000238 -0.000004826 -0.000001328 14 6 -0.000001311 0.000001744 -0.000001610 15 6 0.000003437 -0.000002355 0.000013763 16 6 -0.000005515 -0.000000534 0.000000670 17 1 -0.000000183 0.000002101 0.000004850 18 1 -0.000001176 0.000001969 0.000006680 19 8 -0.000010553 -0.000006691 0.000005726 20 6 -0.000004724 0.000000659 0.000002823 21 1 -0.000003363 -0.000002255 0.000008094 22 1 -0.000001860 0.000001358 0.000006491 23 1 -0.000003627 -0.000000844 0.000009277 24 1 -0.000001323 -0.000005482 -0.000000407 25 1 -0.000000666 -0.000003706 -0.000004363 26 1 -0.000000531 -0.000005753 -0.000002329 27 1 0.000000034 -0.000004317 -0.000005259 28 8 0.000000292 -0.000001677 -0.000010314 29 1 0.000002250 0.000004179 -0.000006261 30 1 0.000000609 0.000003953 -0.000004065 31 1 0.000005766 0.000004818 -0.000004487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013763 RMS 0.000004499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010172 RMS 0.000002206 Search for a local minimum. Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.99D-08 DEPred=-3.83D-08 R= 5.19D-01 Trust test= 5.19D-01 RLast= 2.99D-03 DXMaxT set to 2.60D-01 ITU= 0 1 -1 1 1 1 -1 0 1 1 1 0 Eigenvalues --- 0.00236 0.00367 0.00567 0.00733 0.01266 Eigenvalues --- 0.01273 0.01335 0.01506 0.01560 0.01746 Eigenvalues --- 0.01757 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01769 0.01793 Eigenvalues --- 0.01826 0.01903 0.02238 0.03593 0.06968 Eigenvalues --- 0.07242 0.09666 0.10288 0.13181 0.14936 Eigenvalues --- 0.15949 0.15990 0.15995 0.15996 0.15999 Eigenvalues --- 0.16000 0.16013 0.16065 0.16097 0.16295 Eigenvalues --- 0.16473 0.17120 0.21439 0.21924 0.22043 Eigenvalues --- 0.22994 0.23086 0.23479 0.24112 0.24911 Eigenvalues --- 0.25001 0.25080 0.25121 0.25587 0.28454 Eigenvalues --- 0.28733 0.29699 0.29958 0.32158 0.34123 Eigenvalues --- 0.34684 0.34764 0.34807 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34824 0.34858 Eigenvalues --- 0.34874 0.34898 0.34956 0.35564 0.38040 Eigenvalues --- 0.38202 0.38659 0.39291 0.41045 0.41535 Eigenvalues --- 0.41727 0.41788 0.41808 0.42342 0.49397 Eigenvalues --- 0.55388 0.76113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.46959893D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80856 0.18550 0.00406 -0.00139 0.00327 Iteration 1 RMS(Cart)= 0.00014722 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R2 2.05346 0.00000 0.00000 0.00001 0.00001 2.05346 R3 2.06296 0.00000 0.00000 -0.00001 -0.00001 2.06295 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.82778 0.00001 0.00001 0.00001 0.00002 2.82780 R6 2.28429 0.00000 0.00001 -0.00001 0.00000 2.28429 R7 2.63499 0.00000 0.00001 0.00000 0.00001 2.63500 R8 2.63231 0.00000 0.00001 -0.00001 0.00000 2.63231 R9 2.61143 0.00000 0.00001 0.00000 0.00000 2.61143 R10 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R11 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R12 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R13 2.63718 0.00000 0.00001 0.00000 0.00000 2.63718 R14 2.79573 0.00001 0.00000 0.00003 0.00003 2.79576 R15 2.61924 0.00000 0.00000 0.00000 0.00001 2.61925 R16 2.04712 0.00000 0.00000 -0.00001 0.00000 2.04711 R17 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 R18 2.64489 0.00001 0.00000 0.00001 0.00002 2.64491 R19 2.62765 0.00000 0.00001 -0.00002 -0.00001 2.62764 R20 2.60628 0.00000 0.00001 -0.00002 -0.00001 2.60627 R21 2.04769 0.00000 0.00000 -0.00001 -0.00001 2.04768 R22 2.63678 -0.00001 0.00000 -0.00001 -0.00001 2.63677 R23 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R24 2.62874 -0.00001 0.00000 -0.00002 -0.00002 2.62872 R25 2.56299 -0.00001 -0.00001 -0.00001 -0.00002 2.56298 R26 2.62706 0.00000 0.00000 0.00001 0.00001 2.62707 R27 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R28 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R29 2.66830 0.00000 0.00000 0.00000 0.00000 2.66830 R30 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R31 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R32 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 A1 1.89684 0.00000 0.00001 -0.00001 -0.00001 1.89683 A2 1.92948 0.00000 0.00001 0.00001 0.00002 1.92949 A3 1.92666 0.00000 -0.00001 0.00000 -0.00001 1.92665 A4 1.91610 0.00000 0.00000 0.00000 0.00000 1.91609 A5 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A6 1.87908 0.00000 0.00000 0.00001 0.00001 1.87909 A7 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 A8 2.10897 -0.00001 0.00000 -0.00002 -0.00002 2.10895 A9 2.10547 0.00000 0.00000 0.00001 0.00001 2.10548 A10 2.07024 0.00000 0.00000 -0.00001 -0.00001 2.07023 A11 2.13680 0.00000 0.00000 0.00001 0.00001 2.13681 A12 2.07615 0.00000 0.00000 0.00000 0.00000 2.07614 A13 2.10339 0.00000 0.00000 0.00000 0.00000 2.10339 A14 2.06596 0.00000 0.00000 -0.00001 -0.00001 2.06595 A15 2.11380 0.00000 0.00000 0.00000 0.00000 2.11381 A16 2.10952 0.00000 0.00000 0.00000 0.00000 2.10953 A17 2.09027 0.00000 0.00000 0.00001 0.00001 2.09027 A18 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 A19 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 A20 2.10880 0.00000 0.00000 0.00000 0.00000 2.10879 A21 2.10876 0.00000 0.00000 0.00001 0.00001 2.10876 A22 2.10877 0.00000 0.00000 0.00000 0.00000 2.10878 A23 2.08484 0.00000 0.00000 0.00000 0.00000 2.08484 A24 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A25 2.10290 0.00000 0.00000 0.00000 0.00000 2.10291 A26 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A27 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11117 A29 2.11519 0.00000 0.00000 0.00001 0.00001 2.11520 A30 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 A31 2.11559 0.00000 0.00000 0.00000 0.00000 2.11560 A32 2.08604 0.00000 0.00000 -0.00001 -0.00001 2.08603 A33 2.08123 0.00000 0.00000 0.00001 0.00001 2.08124 A34 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A35 2.11848 0.00000 0.00000 0.00001 0.00001 2.11849 A36 2.06731 0.00000 0.00000 -0.00001 -0.00001 2.06731 A37 2.08700 0.00000 0.00000 0.00000 0.00001 2.08701 A38 2.02362 0.00000 0.00001 -0.00002 -0.00002 2.02361 A39 2.17256 0.00000 -0.00001 0.00002 0.00001 2.17257 A40 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A41 2.11516 0.00000 0.00000 0.00001 0.00000 2.11517 A42 2.08232 0.00000 0.00001 -0.00001 0.00000 2.08232 A43 2.12391 0.00000 0.00000 0.00000 0.00000 2.12390 A44 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A45 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A46 2.05176 -0.00001 -0.00001 -0.00001 -0.00002 2.05174 A47 1.85252 0.00000 0.00001 -0.00001 -0.00001 1.85251 A48 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A49 1.93907 0.00000 0.00000 0.00000 0.00000 1.93907 A50 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A51 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A52 1.91111 0.00000 0.00000 0.00001 0.00000 1.91111 D1 -3.13941 0.00000 -0.00010 0.00002 -0.00008 -3.13949 D2 0.00430 0.00000 -0.00013 0.00003 -0.00010 0.00419 D3 -1.03536 0.00000 -0.00010 0.00002 -0.00007 -1.03543 D4 2.10835 0.00000 -0.00013 0.00003 -0.00010 2.10825 D5 1.04185 0.00000 -0.00010 0.00004 -0.00006 1.04179 D6 -2.09762 0.00000 -0.00013 0.00005 -0.00009 -2.09771 D7 -3.13284 0.00000 -0.00024 -0.00004 -0.00028 -3.13313 D8 0.00783 0.00000 -0.00026 -0.00007 -0.00033 0.00750 D9 0.00664 0.00000 -0.00022 -0.00004 -0.00026 0.00638 D10 -3.13587 0.00000 -0.00023 -0.00007 -0.00031 -3.13618 D11 3.14048 0.00000 -0.00001 -0.00001 -0.00002 3.14046 D12 -0.01027 0.00000 -0.00002 0.00002 0.00000 -0.01028 D13 -0.00022 0.00000 0.00001 0.00002 0.00003 -0.00020 D14 3.13221 0.00000 0.00000 0.00004 0.00004 3.13225 D15 -3.13871 0.00000 0.00000 0.00001 0.00001 -3.13869 D16 -0.00815 0.00000 0.00000 0.00002 0.00002 -0.00813 D17 0.00196 0.00000 -0.00002 -0.00002 -0.00004 0.00193 D18 3.13252 0.00000 -0.00002 -0.00001 -0.00003 3.13249 D19 -0.00090 0.00000 0.00001 0.00001 0.00001 -0.00088 D20 3.11414 0.00000 0.00000 0.00001 0.00001 3.11415 D21 -3.13307 0.00000 0.00001 -0.00002 0.00000 -3.13308 D22 -0.01804 0.00000 0.00001 -0.00001 -0.00001 -0.01805 D23 0.00028 0.00000 -0.00001 -0.00004 -0.00005 0.00024 D24 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13975 D25 -3.11486 0.00000 0.00000 -0.00004 -0.00004 -3.11490 D26 0.02828 0.00000 0.00000 0.00002 0.00002 0.02830 D27 0.00146 0.00000 0.00000 0.00004 0.00004 0.00150 D28 -3.11212 0.00000 0.00001 0.00002 0.00003 -3.11208 D29 3.14151 0.00000 -0.00001 -0.00002 -0.00002 3.14149 D30 0.02793 0.00000 0.00001 -0.00003 -0.00003 0.02790 D31 0.67007 0.00000 -0.00003 -0.00005 -0.00008 0.67000 D32 -2.47128 0.00000 -0.00003 -0.00003 -0.00006 -2.47134 D33 -2.46993 0.00000 -0.00002 0.00001 -0.00001 -2.46995 D34 0.67190 0.00000 -0.00002 0.00003 0.00001 0.67190 D35 -0.00261 0.00000 0.00001 -0.00001 0.00000 -0.00261 D36 -3.13330 0.00000 0.00002 -0.00002 0.00000 -3.13331 D37 3.11090 0.00000 0.00000 0.00000 0.00001 3.11091 D38 -0.01979 0.00000 0.00001 0.00000 0.00000 -0.01979 D39 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D40 0.02319 0.00000 0.00000 0.00001 0.00001 0.02320 D41 -0.00465 0.00000 0.00000 -0.00002 -0.00002 -0.00467 D42 -3.11863 0.00000 0.00000 -0.00001 -0.00001 -3.11864 D43 3.14125 0.00000 0.00000 -0.00003 -0.00003 3.14122 D44 0.02893 0.00000 0.00000 -0.00001 -0.00001 0.02892 D45 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D46 -3.11243 0.00000 0.00000 0.00001 0.00001 -3.11243 D47 0.00502 0.00000 0.00001 0.00003 0.00004 0.00506 D48 -3.12812 0.00000 0.00000 0.00001 0.00001 -3.12811 D49 3.11908 0.00000 0.00000 0.00002 0.00002 3.11910 D50 -0.01406 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D51 -0.00056 0.00000 -0.00001 -0.00001 -0.00002 -0.00058 D52 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 D53 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D54 -0.00839 0.00000 0.00000 0.00001 0.00001 -0.00838 D55 -0.00409 0.00000 0.00000 -0.00001 -0.00001 -0.00410 D56 3.12895 0.00000 0.00001 0.00000 0.00000 3.12895 D57 3.13709 0.00000 0.00000 -0.00001 -0.00002 3.13708 D58 -0.01305 0.00000 0.00000 0.00000 0.00000 -0.01305 D59 -3.14052 0.00000 0.00002 -0.00005 -0.00003 -3.14054 D60 0.00147 0.00000 0.00003 -0.00005 -0.00002 0.00145 D61 0.00445 0.00000 0.00000 0.00003 0.00003 0.00448 D62 3.11698 0.00000 0.00001 0.00001 0.00001 3.11699 D63 -3.12875 0.00000 0.00000 0.00001 0.00001 -3.12874 D64 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D65 -3.13564 0.00000 -0.00001 0.00005 0.00004 -3.13560 D66 -1.06023 0.00000 -0.00001 0.00004 0.00003 -1.06019 D67 1.07215 0.00000 -0.00002 0.00006 0.00004 1.07219 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.534701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4964 -DE/DX = 0.0 ! ! R6 R(2,28) 1.2088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,8) 1.393 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3819 -DE/DX = 0.0 ! ! R10 R(4,27) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R12 R(5,26) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4794 -DE/DX = 0.0 ! ! R15 R(7,8) 1.386 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0829 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3996 -DE/DX = 0.0 ! ! R19 R(11,16) 1.3905 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3792 -DE/DX = 0.0 ! ! R21 R(12,25) 1.0836 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3953 -DE/DX = 0.0 ! ! R23 R(13,24) 1.0824 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R25 R(14,19) 1.3563 -DE/DX = 0.0 ! ! R26 R(15,16) 1.3902 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0806 -DE/DX = 0.0 ! ! R28 R(16,17) 1.0837 -DE/DX = 0.0 ! ! R29 R(19,20) 1.412 -DE/DX = 0.0 ! ! R30 R(20,21) 1.0868 -DE/DX = 0.0 ! ! R31 R(20,22) 1.0934 -DE/DX = 0.0 ! ! R32 R(20,23) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,29) 108.6807 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.5509 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.3894 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.7843 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.7651 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.6633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5301 -DE/DX = 0.0 ! ! A8 A(1,2,28) 120.8351 -DE/DX = 0.0 ! ! A9 A(3,2,28) 120.6346 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6157 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4297 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9546 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5151 -DE/DX = 0.0 ! ! A14 A(3,4,27) 118.3707 -DE/DX = 0.0 ! ! A15 A(5,4,27) 121.112 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.8669 -DE/DX = 0.0 ! ! A17 A(4,5,26) 119.7635 -DE/DX = 0.0 ! ! A18 A(6,5,26) 119.3524 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.3518 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8253 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8228 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8239 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4525 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7043 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4876 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3706 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.1389 -DE/DX = 0.0 ! ! A28 A(6,11,12) 120.9615 -DE/DX = 0.0 ! ! A29 A(6,11,16) 121.1917 -DE/DX = 0.0 ! ! A30 A(12,11,16) 117.8468 -DE/DX = 0.0 ! ! A31 A(11,12,13) 121.2146 -DE/DX = 0.0 ! ! A32 A(11,12,25) 119.521 -DE/DX = 0.0 ! ! A33 A(13,12,25) 119.2457 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1701 -DE/DX = 0.0 ! ! A35 A(12,13,24) 121.3798 -DE/DX = 0.0 ! ! A36 A(14,13,24) 118.4483 -DE/DX = 0.0 ! ! A37 A(13,14,15) 119.5763 -DE/DX = 0.0 ! ! A38 A(13,14,19) 115.9451 -DE/DX = 0.0 ! ! A39 A(15,14,19) 124.4786 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.5002 -DE/DX = 0.0 ! ! A41 A(14,15,18) 121.1899 -DE/DX = 0.0 ! ! A42 A(16,15,18) 119.3081 -DE/DX = 0.0 ! ! A43 A(11,16,15) 121.691 -DE/DX = 0.0 ! ! A44 A(11,16,17) 119.5052 -DE/DX = 0.0 ! ! A45 A(15,16,17) 118.7831 -DE/DX = 0.0 ! ! A46 A(14,19,20) 117.5574 -DE/DX = 0.0 ! ! A47 A(19,20,21) 106.1416 -DE/DX = 0.0 ! ! A48 A(19,20,22) 111.1145 -DE/DX = 0.0 ! ! A49 A(19,20,23) 111.1003 -DE/DX = 0.0 ! ! A50 A(21,20,22) 109.456 -DE/DX = 0.0 ! ! A51 A(21,20,23) 109.4616 -DE/DX = 0.0 ! ! A52 A(22,20,23) 109.4985 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.8752 -DE/DX = 0.0 ! ! D2 D(29,1,2,28) 0.2461 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -59.3217 -DE/DX = 0.0 ! ! D4 D(30,1,2,28) 120.7995 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) 59.6939 -DE/DX = 0.0 ! ! D6 D(31,1,2,28) -120.1849 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4986 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.4488 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.3804 -DE/DX = 0.0 ! ! D10 D(28,2,3,8) -179.6722 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.9363 -DE/DX = 0.0 ! ! D12 D(2,3,4,27) -0.5886 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.0129 -DE/DX = 0.0 ! ! D14 D(8,3,4,27) 179.4622 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8346 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.4671 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.1126 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.4801 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0514 -DE/DX = 0.0 ! ! D20 D(3,4,5,26) 178.4268 -DE/DX = 0.0 ! ! D21 D(27,4,5,6) -179.5119 -DE/DX = 0.0 ! ! D22 D(27,4,5,26) -1.0337 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0162 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.8952 -DE/DX = 0.0 ! ! D25 D(26,5,6,7) -178.4682 -DE/DX = 0.0 ! ! D26 D(26,5,6,11) 1.6204 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0839 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -178.3111 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.9953 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 1.6002 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) 38.3924 -DE/DX = 0.0 ! ! D32 D(5,6,11,16) -141.5941 -DE/DX = 0.0 ! ! D33 D(7,6,11,12) -141.5167 -DE/DX = 0.0 ! ! D34 D(7,6,11,16) 38.4968 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.1497 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.525 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 178.2413 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -1.1339 -DE/DX = 0.0 ! ! D39 D(6,11,12,13) 179.7467 -DE/DX = 0.0 ! ! D40 D(6,11,12,25) 1.3285 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) -0.2664 -DE/DX = 0.0 ! ! D42 D(16,11,12,25) -178.6846 -DE/DX = 0.0 ! ! D43 D(6,11,16,15) 179.9805 -DE/DX = 0.0 ! ! D44 D(6,11,16,17) 1.6577 -DE/DX = 0.0 ! ! D45 D(12,11,16,15) -0.0064 -DE/DX = 0.0 ! ! D46 D(12,11,16,17) -178.3292 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) 0.2877 -DE/DX = 0.0 ! ! D48 D(11,12,13,24) -179.2279 -DE/DX = 0.0 ! ! D49 D(25,12,13,14) 178.7102 -DE/DX = 0.0 ! ! D50 D(25,12,13,24) -0.8054 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) -0.0318 -DE/DX = 0.0 ! ! D52 D(12,13,14,19) 179.9896 -DE/DX = 0.0 ! ! D53 D(24,13,14,15) 179.4978 -DE/DX = 0.0 ! ! D54 D(24,13,14,19) -0.4808 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) -0.2343 -DE/DX = 0.0 ! ! D56 D(13,14,15,18) 179.2756 -DE/DX = 0.0 ! ! D57 D(19,14,15,16) 179.7423 -DE/DX = 0.0 ! ! D58 D(19,14,15,18) -0.7478 -DE/DX = 0.0 ! ! D59 D(13,14,19,20) -179.9383 -DE/DX = 0.0 ! ! D60 D(15,14,19,20) 0.0843 -DE/DX = 0.0 ! ! D61 D(14,15,16,11) 0.255 -DE/DX = 0.0 ! ! D62 D(14,15,16,17) 178.5896 -DE/DX = 0.0 ! ! D63 D(18,15,16,11) -179.2642 -DE/DX = 0.0 ! ! D64 D(18,15,16,17) -0.9296 -DE/DX = 0.0 ! ! D65 D(14,19,20,21) -179.6589 -DE/DX = 0.0 ! ! D66 D(14,19,20,22) -60.7465 -DE/DX = 0.0 ! ! D67 D(14,19,20,23) 61.4298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070813 -0.031109 0.123672 2 6 0 0.090495 0.001016 1.634273 3 6 0 1.414359 0.009324 2.331780 4 6 0 1.434573 0.028246 3.725884 5 6 0 2.635125 0.035161 4.410207 6 6 0 3.853639 0.022299 3.722356 7 6 0 3.826926 0.002648 2.327216 8 6 0 2.623299 -0.002222 1.639921 9 1 0 2.634367 -0.025441 0.557366 10 1 0 4.759359 -0.035334 1.777093 11 6 0 5.138381 0.027392 4.455940 12 6 0 5.294745 -0.703433 5.639311 13 6 0 6.491617 -0.706540 6.324613 14 6 0 7.575115 0.031538 5.846913 15 6 0 7.440204 0.769363 4.675384 16 6 0 6.228407 0.756855 3.994210 17 1 0 6.128863 1.354060 3.095459 18 1 0 8.258571 1.359379 4.288238 19 8 0 8.709501 -0.032603 6.587551 20 6 0 9.827052 0.702753 6.135796 21 1 0 10.621764 0.515810 6.853105 22 1 0 10.144704 0.367469 5.144704 23 1 0 9.607744 1.773500 6.105910 24 1 0 6.619278 -1.280564 7.233329 25 1 0 4.469626 -1.298627 6.012258 26 1 0 2.636846 0.075704 5.492817 27 1 0 0.489464 0.046042 4.253956 28 8 0 -0.939269 0.017428 2.267125 29 1 0 -0.963003 -0.030874 -0.211016 30 1 0 0.591674 0.836937 -0.284912 31 1 0 0.577882 -0.925284 -0.244442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511071 0.000000 3 C 2.585051 1.496396 0.000000 4 C 3.852180 2.486387 1.394379 0.000000 5 C 4.995445 3.765915 2.410560 1.381909 0.000000 6 C 5.221413 4.303696 2.807839 2.419077 1.399315 7 C 4.354897 3.800143 2.412580 2.771332 2.400062 8 C 2.969011 2.532812 1.392960 2.401092 2.770564 9 H 2.599987 2.762555 2.153641 3.388494 3.853318 10 H 4.971547 4.671189 3.390973 3.854352 3.383878 11 C 6.667249 5.783048 4.287274 3.775073 2.503685 12 C 7.626517 6.604604 5.148318 4.370067 3.021555 13 C 8.951793 7.967075 6.498748 5.732975 4.368935 14 C 9.437900 8.588760 7.093065 6.496540 5.144670 15 C 8.698664 7.991053 6.510065 6.125228 4.868075 16 C 7.315594 6.619257 5.147576 4.856307 3.688573 17 H 6.888409 6.358276 4.961660 4.918493 3.959073 18 H 9.290664 8.695179 7.245247 6.975321 5.778544 19 O 10.789285 9.940994 8.445854 7.817764 6.453174 20 C 11.483396 10.749729 9.258768 8.757645 7.426113 21 H 12.526250 11.764728 10.270113 9.717084 8.365714 22 H 11.262899 10.655727 9.179310 8.831450 7.552727 23 H 11.401615 10.663736 9.191732 8.689716 7.383403 24 H 9.746320 8.695797 7.264997 6.395024 5.057136 25 H 7.458660 6.327133 4.958963 4.024879 2.776860 26 H 5.951777 4.623617 3.389843 2.137701 1.083370 27 H 4.152164 2.650272 2.133434 1.082777 2.151371 28 O 2.370024 1.208795 2.354530 2.786255 4.167663 29 H 1.086642 2.125081 3.481275 4.609885 5.857183 30 H 1.091669 2.152491 2.865105 4.177432 5.182922 31 H 1.091868 2.150616 2.865328 4.172125 5.178848 6 7 8 9 10 6 C 0.000000 7 C 1.395534 0.000000 8 C 2.418858 1.386043 0.000000 9 H 3.392059 2.134327 1.082860 0.000000 10 H 2.146555 1.083287 2.140716 2.450188 0.000000 11 C 1.479436 2.500398 3.775775 4.633762 2.706254 12 C 2.505632 3.690938 4.860396 5.776110 3.955974 13 C 3.776490 4.856203 6.116068 6.971614 4.912349 14 C 4.285232 5.141792 6.497723 7.238338 4.949383 15 C 3.785474 4.376931 5.745603 6.378546 4.029213 16 C 2.500600 3.019075 4.372149 5.033985 2.775117 17 H 2.709839 2.777666 4.030765 4.533921 2.354579 18 H 4.638041 5.032475 6.373683 6.889760 4.527202 19 O 5.638418 6.480065 7.843585 8.559815 6.224479 20 C 6.478377 7.141215 8.520795 9.131476 6.724922 21 H 7.473463 8.180271 9.561437 10.184684 7.774153 22 H 6.459080 6.927168 8.306125 8.809268 6.364353 23 H 6.469757 7.129678 8.478250 9.091233 6.746656 24 H 4.655442 5.789111 6.992011 7.875489 5.897492 25 H 2.714395 3.960545 4.920053 5.894491 4.429049 26 H 2.148946 3.382699 3.853708 4.936487 4.280654 27 H 3.406000 3.853941 3.374724 4.274400 4.936950 28 O 5.008961 4.766597 3.617411 3.961817 5.719902 29 H 6.218865 5.420993 4.035883 3.678520 6.057889 30 H 5.230893 4.241003 2.921758 2.371861 4.730995 31 H 5.231060 4.246265 2.930290 2.383641 4.728992 11 12 13 14 15 11 C 0.000000 12 C 1.399616 0.000000 13 C 2.421125 1.379185 0.000000 14 C 2.805797 2.404864 1.395322 0.000000 15 C 2.428388 2.775118 2.407916 1.391067 0.000000 16 C 1.390492 2.389671 2.764341 2.402543 1.390182 17 H 2.142897 3.376420 3.847738 3.378048 2.134865 18 H 3.396749 3.855497 3.396612 2.158644 1.080613 19 O 4.159359 3.606901 2.332882 1.356278 2.431182 20 C 5.026099 4.771338 3.625864 2.367531 2.798979 21 H 6.004369 5.597944 4.339534 3.244844 3.863817 22 H 5.064911 4.991350 3.986317 2.684909 2.774184 23 H 5.074101 4.995486 3.988568 2.689441 2.784407 24 H 3.408475 2.151363 1.082389 2.134803 3.379231 25 H 2.151206 1.083589 2.129925 3.382416 3.858516 26 H 2.708343 2.773615 4.020330 4.951145 4.921545 27 H 4.653340 5.056841 6.393734 7.262518 7.000970 28 O 6.459786 7.124199 8.497376 9.236331 8.751039 29 H 7.681845 8.592908 9.936917 10.469091 9.753521 30 H 6.618427 7.719329 8.993190 9.328258 8.456445 31 H 6.618106 7.544307 8.841526 9.326381 8.612084 16 17 18 19 20 16 C 0.000000 17 H 1.083658 0.000000 18 H 2.138002 2.440984 0.000000 19 O 3.674845 4.558205 2.725398 0.000000 20 C 4.188026 4.831609 2.510928 1.412002 0.000000 21 H 5.247186 5.916817 3.588152 2.006994 1.086760 22 H 4.100321 4.615164 2.296719 2.074047 1.093427 23 H 4.112512 4.619671 2.301238 2.073843 1.093383 24 H 3.846524 4.929880 4.281372 2.518625 3.927842 25 H 3.375031 4.277561 4.938962 4.462098 5.720384 26 H 3.950836 4.424443 5.890893 6.171492 7.246080 27 H 5.788626 5.903884 7.879407 8.545225 9.547939 28 O 7.409802 7.240940 9.512413 10.572008 11.460801 29 H 8.367845 7.946407 10.354396 11.822768 12.539757 30 H 7.077433 6.508055 8.942480 10.671737 11.248809 31 H 7.261143 6.867586 9.206403 10.658154 11.353638 21 22 23 24 25 21 H 0.000000 22 H 1.779951 0.000000 23 H 1.779977 1.785823 0.000000 24 H 4.403569 4.416672 4.419198 0.000000 25 H 6.469003 5.977879 5.987236 2.472315 0.000000 26 H 8.111904 7.521585 7.200821 4.552869 2.348976 27 H 10.470900 9.701567 9.463450 6.943426 4.554279 28 O 12.447372 11.456764 11.360438 9.136717 6.709260 29 H 13.579672 12.337891 12.445883 10.699111 8.357619 30 H 12.314914 10.998250 11.090954 9.866092 7.697629 31 H 12.382709 11.056138 11.364366 9.619862 7.377761 26 27 28 29 30 26 H 0.000000 27 H 2.479295 0.000000 28 O 4.816335 2.447365 0.000000 29 H 6.745664 4.695908 2.478726 0.000000 30 H 6.176111 4.608392 3.086791 1.782015 0.000000 31 H 6.177171 4.602920 3.081951 1.781969 1.762740 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474899 -1.231876 0.298604 2 6 0 -4.733695 0.032379 -0.069648 3 6 0 -3.237788 0.020158 -0.033412 4 6 0 -2.552233 1.188884 -0.362632 5 6 0 -1.170890 1.221915 -0.340842 6 6 0 -0.431127 0.087703 0.011856 7 6 0 -1.122901 -1.078749 0.341021 8 6 0 -2.508310 -1.113457 0.317466 9 1 0 -3.017398 -2.030862 0.585389 10 1 0 -0.568944 -1.959226 0.643347 11 6 0 1.047630 0.124754 0.037106 12 6 0 1.731815 1.255582 0.497588 13 6 0 3.110128 1.293826 0.528242 14 6 0 3.852012 0.196183 0.090394 15 6 0 3.192509 -0.936243 -0.376229 16 6 0 1.802658 -0.959975 -0.395056 17 1 0 1.301014 -1.838959 -0.782429 18 1 0 3.741114 -1.796450 -0.732321 19 8 0 5.200349 0.326305 0.157811 20 6 0 5.984463 -0.764067 -0.278082 21 1 0 7.020265 -0.466091 -0.138900 22 1 0 5.779892 -1.658819 0.316183 23 1 0 5.806235 -0.979391 -1.335134 24 1 0 3.641835 2.162212 0.895339 25 1 0 1.170350 2.108210 0.860835 26 1 0 -0.650090 2.128866 -0.623503 27 1 0 -3.128407 2.061872 -0.642492 28 8 0 -5.334045 1.033145 -0.384660 29 1 0 -6.542365 -1.045945 0.216526 30 1 0 -5.190233 -2.050234 -0.365473 31 1 0 -5.229937 -1.532890 1.319173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907242 0.1652707 0.1558556 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66360 -19.61298 -10.63087 -10.61198 -10.59756 Alpha occ. eigenvalues -- -10.56554 -10.55728 -10.55465 -10.55347 -10.55324 Alpha occ. eigenvalues -- -10.55194 -10.55122 -10.54988 -10.54950 -10.54900 Alpha occ. eigenvalues -- -10.54522 -10.53968 -1.20446 -1.17001 -0.98881 Alpha occ. eigenvalues -- -0.96569 -0.89695 -0.86509 -0.85552 -0.85276 Alpha occ. eigenvalues -- -0.82908 -0.79537 -0.72544 -0.71765 -0.68966 Alpha occ. eigenvalues -- -0.67404 -0.63915 -0.62579 -0.59442 -0.57442 Alpha occ. eigenvalues -- -0.56058 -0.55683 -0.54179 -0.53024 -0.52220 Alpha occ. eigenvalues -- -0.52096 -0.50480 -0.50049 -0.49560 -0.49035 Alpha occ. eigenvalues -- -0.48432 -0.46367 -0.45296 -0.45167 -0.43909 Alpha occ. eigenvalues -- -0.42823 -0.41861 -0.41263 -0.40168 -0.39638 Alpha occ. eigenvalues -- -0.32840 -0.32680 -0.31922 -0.31883 -0.27102 Alpha virt. eigenvalues -- -0.03424 0.00342 0.00635 0.01088 0.01139 Alpha virt. eigenvalues -- 0.01968 0.02451 0.02492 0.03368 0.04010 Alpha virt. eigenvalues -- 0.04223 0.04473 0.04901 0.05260 0.05681 Alpha virt. eigenvalues -- 0.06011 0.06168 0.06717 0.07604 0.07960 Alpha virt. eigenvalues -- 0.08165 0.08946 0.09299 0.09368 0.10450 Alpha virt. eigenvalues -- 0.10769 0.11396 0.11772 0.12142 0.12314 Alpha virt. eigenvalues -- 0.13125 0.13334 0.13782 0.14775 0.15157 Alpha virt. eigenvalues -- 0.15429 0.15833 0.16240 0.16292 0.17050 Alpha virt. eigenvalues -- 0.18066 0.18262 0.18530 0.18790 0.19266 Alpha virt. eigenvalues -- 0.19521 0.20068 0.20397 0.20746 0.21143 Alpha virt. eigenvalues -- 0.21400 0.21794 0.22043 0.22486 0.22794 Alpha virt. eigenvalues -- 0.22999 0.23161 0.23330 0.23646 0.24132 Alpha virt. eigenvalues -- 0.24372 0.24702 0.25167 0.25390 0.25640 Alpha virt. eigenvalues -- 0.26128 0.26604 0.27145 0.27433 0.27976 Alpha virt. eigenvalues -- 0.28193 0.28772 0.29003 0.29635 0.30311 Alpha virt. eigenvalues -- 0.30563 0.30864 0.31113 0.31597 0.32066 Alpha virt. eigenvalues -- 0.32889 0.32981 0.33295 0.34189 0.34373 Alpha virt. eigenvalues -- 0.34963 0.35058 0.35987 0.36262 0.38193 Alpha virt. eigenvalues -- 0.38303 0.39223 0.40026 0.40261 0.41384 Alpha virt. eigenvalues -- 0.42452 0.43736 0.44509 0.44965 0.45712 Alpha virt. eigenvalues -- 0.46370 0.49829 0.50664 0.51785 0.52515 Alpha virt. eigenvalues -- 0.52990 0.53792 0.54487 0.54580 0.54914 Alpha virt. eigenvalues -- 0.55733 0.56207 0.56705 0.57131 0.57343 Alpha virt. eigenvalues -- 0.57657 0.58214 0.58827 0.59936 0.60066 Alpha virt. eigenvalues -- 0.60945 0.61400 0.62281 0.62662 0.63327 Alpha virt. eigenvalues -- 0.64058 0.64288 0.64993 0.65442 0.66057 Alpha virt. eigenvalues -- 0.66206 0.66667 0.66941 0.68062 0.68606 Alpha virt. eigenvalues -- 0.69587 0.69902 0.70217 0.70310 0.71690 Alpha virt. eigenvalues -- 0.71909 0.72405 0.72740 0.73115 0.73945 Alpha virt. eigenvalues -- 0.74669 0.74766 0.75455 0.75602 0.76330 Alpha virt. eigenvalues -- 0.76680 0.77075 0.78398 0.78618 0.79284 Alpha virt. eigenvalues -- 0.79944 0.80151 0.80386 0.81560 0.82821 Alpha virt. eigenvalues -- 0.84201 0.84379 0.85223 0.85627 0.85904 Alpha virt. eigenvalues -- 0.86468 0.87157 0.87382 0.87897 0.88400 Alpha virt. eigenvalues -- 0.88544 0.88785 0.89453 0.90660 0.90947 Alpha virt. eigenvalues -- 0.91910 0.92943 0.94042 0.94140 0.96274 Alpha virt. eigenvalues -- 0.96516 0.97753 0.98074 1.00078 1.00826 Alpha virt. eigenvalues -- 1.02037 1.03286 1.04484 1.05411 1.07050 Alpha virt. eigenvalues -- 1.07322 1.08583 1.08960 1.09559 1.11569 Alpha virt. eigenvalues -- 1.12396 1.13486 1.14726 1.15814 1.16652 Alpha virt. eigenvalues -- 1.18025 1.18096 1.19736 1.20423 1.20905 Alpha virt. eigenvalues -- 1.21328 1.22050 1.23294 1.23391 1.23775 Alpha virt. eigenvalues -- 1.24483 1.25794 1.26219 1.28247 1.28678 Alpha virt. eigenvalues -- 1.30362 1.31074 1.31861 1.33768 1.34750 Alpha virt. eigenvalues -- 1.35796 1.36951 1.38221 1.38758 1.38970 Alpha virt. eigenvalues -- 1.40051 1.40823 1.41532 1.41814 1.43358 Alpha virt. eigenvalues -- 1.43555 1.45459 1.45654 1.46661 1.47155 Alpha virt. eigenvalues -- 1.48595 1.49665 1.49783 1.50708 1.53898 Alpha virt. eigenvalues -- 1.54777 1.57331 1.59399 1.59926 1.62331 Alpha virt. eigenvalues -- 1.64452 1.65579 1.67483 1.68241 1.69595 Alpha virt. eigenvalues -- 1.70372 1.71406 1.73346 1.73509 1.75642 Alpha virt. eigenvalues -- 1.77567 1.77996 1.80524 1.80827 1.81757 Alpha virt. eigenvalues -- 1.81981 1.82344 1.83074 1.86677 1.87119 Alpha virt. eigenvalues -- 1.87820 1.89929 1.90491 1.92348 1.94585 Alpha virt. eigenvalues -- 1.95495 1.98287 1.99205 2.01343 2.02136 Alpha virt. eigenvalues -- 2.02761 2.03785 2.06967 2.07122 2.16010 Alpha virt. eigenvalues -- 2.17612 2.20921 2.21473 2.25247 2.25485 Alpha virt. eigenvalues -- 2.27996 2.28224 2.29241 2.32119 2.33098 Alpha virt. eigenvalues -- 2.34438 2.35934 2.38119 2.39952 2.40421 Alpha virt. eigenvalues -- 2.41063 2.43021 2.44101 2.48493 2.51557 Alpha virt. eigenvalues -- 2.52464 2.55622 2.57497 2.60407 2.63456 Alpha virt. eigenvalues -- 2.65648 2.66027 2.66453 2.66847 2.67260 Alpha virt. eigenvalues -- 2.69542 2.73441 2.73827 2.76870 2.77419 Alpha virt. eigenvalues -- 2.77788 2.78657 2.79847 2.80871 2.83387 Alpha virt. eigenvalues -- 2.83996 2.85213 2.87574 2.88086 2.91614 Alpha virt. eigenvalues -- 2.93972 2.94403 2.94788 2.96534 2.97370 Alpha virt. eigenvalues -- 2.98145 2.99808 3.01451 3.02496 3.06702 Alpha virt. eigenvalues -- 3.07214 3.07568 3.09567 3.10231 3.12327 Alpha virt. eigenvalues -- 3.13298 3.14286 3.15884 3.16533 3.17398 Alpha virt. eigenvalues -- 3.17960 3.18529 3.19383 3.21669 3.23665 Alpha virt. eigenvalues -- 3.24416 3.25592 3.25922 3.27433 3.29684 Alpha virt. eigenvalues -- 3.31099 3.31584 3.31915 3.32320 3.33994 Alpha virt. eigenvalues -- 3.34118 3.35648 3.37189 3.37360 3.38386 Alpha virt. eigenvalues -- 3.39174 3.39865 3.40660 3.40958 3.44728 Alpha virt. eigenvalues -- 3.45626 3.46136 3.46845 3.47795 3.48916 Alpha virt. eigenvalues -- 3.50608 3.51492 3.51749 3.54364 3.55297 Alpha virt. eigenvalues -- 3.55801 3.56865 3.57823 3.58479 3.59256 Alpha virt. eigenvalues -- 3.60172 3.60676 3.60826 3.61735 3.62236 Alpha virt. eigenvalues -- 3.64199 3.64849 3.65515 3.66411 3.67575 Alpha virt. eigenvalues -- 3.68795 3.69939 3.70893 3.72098 3.73000 Alpha virt. eigenvalues -- 3.74202 3.74475 3.77544 3.78283 3.79199 Alpha virt. eigenvalues -- 3.80700 3.83236 3.84576 3.86326 3.87391 Alpha virt. eigenvalues -- 3.88319 3.90355 3.91814 3.92209 3.93993 Alpha virt. eigenvalues -- 3.96141 3.98649 3.98783 4.00179 4.02706 Alpha virt. eigenvalues -- 4.04117 4.04587 4.06794 4.11477 4.12581 Alpha virt. eigenvalues -- 4.13729 4.16045 4.17128 4.18784 4.18948 Alpha virt. eigenvalues -- 4.19617 4.21324 4.27441 4.32767 4.36660 Alpha virt. eigenvalues -- 4.44000 4.53807 4.55194 4.55999 4.68248 Alpha virt. eigenvalues -- 4.72452 4.82547 4.82676 4.86804 5.12796 Alpha virt. eigenvalues -- 5.16229 5.20101 5.28696 5.32009 5.53167 Alpha virt. eigenvalues -- 5.61495 6.00119 6.16242 6.83527 6.89148 Alpha virt. eigenvalues -- 6.98652 7.03007 7.05629 7.07754 7.24142 Alpha virt. eigenvalues -- 7.29214 7.42199 7.49656 23.75793 23.87540 Alpha virt. eigenvalues -- 24.01874 24.05216 24.08117 24.10984 24.12768 Alpha virt. eigenvalues -- 24.15734 24.16765 24.21276 24.24010 24.25454 Alpha virt. eigenvalues -- 24.27725 24.28168 24.34316 50.15908 50.17587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.925222 -0.550367 0.303714 -0.179518 -0.078857 -0.001761 2 C -0.550367 6.760185 -1.189447 -0.170812 -0.023021 -0.038653 3 C 0.303714 -1.189447 7.297007 0.849115 -0.655536 -0.606916 4 C -0.179518 -0.170812 0.849115 8.321103 -0.409808 -1.133079 5 C -0.078857 -0.023021 -0.655536 -0.409808 8.325144 0.890919 6 C -0.001761 -0.038653 -0.606916 -1.133079 0.890919 6.669045 7 C 0.006385 0.181976 -0.762451 -1.280205 -0.549588 0.817940 8 C 0.007460 0.724246 0.146891 -0.730122 -1.379462 -0.917797 9 H -0.003622 -0.008720 0.000171 0.005684 0.004720 0.028126 10 H 0.000308 -0.001680 0.005384 0.000680 -0.013158 -0.041387 11 C -0.002708 0.030098 -0.194510 0.250059 -0.240025 -0.302344 12 C -0.000863 -0.004290 0.055868 -0.089704 0.245663 0.259980 13 C -0.000594 0.001472 -0.008894 -0.144465 0.221557 0.031893 14 C 0.000146 -0.000352 0.012302 0.042986 -0.034458 -0.065878 15 C -0.001906 0.008886 0.054026 -0.173286 0.106526 0.500144 16 C 0.002759 -0.011109 -0.033126 0.358193 -0.295378 -1.017988 17 H -0.000023 -0.000044 -0.000552 -0.005302 -0.002264 0.020379 18 H 0.000000 -0.000001 -0.000046 -0.000094 0.000323 0.000350 19 O 0.000000 0.000003 0.000064 -0.000150 -0.000675 0.006980 20 C -0.000001 0.000013 0.000380 -0.000149 -0.000186 0.007532 21 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000037 22 H 0.000000 0.000000 -0.000004 -0.000004 -0.000126 -0.000333 23 H 0.000000 0.000000 0.000000 0.000011 0.000165 -0.000056 24 H 0.000000 -0.000002 0.000053 -0.000479 -0.000077 0.004218 25 H -0.000014 -0.000214 -0.001417 -0.002534 0.021982 0.001687 26 H -0.000043 0.000538 0.006753 -0.035878 0.416419 -0.037951 27 H 0.001461 -0.021679 -0.006080 0.387029 -0.029811 0.024972 28 O -0.007962 0.132948 0.056116 0.057418 0.056084 0.021436 29 H 0.431941 -0.070436 0.005892 -0.005086 -0.000022 0.000984 30 H 0.379555 -0.002448 -0.019477 0.008025 0.004121 0.002070 31 H 0.390515 -0.027766 0.018807 0.019566 0.001819 -0.001358 7 8 9 10 11 12 1 C 0.006385 0.007460 -0.003622 0.000308 -0.002708 -0.000863 2 C 0.181976 0.724246 -0.008720 -0.001680 0.030098 -0.004290 3 C -0.762451 0.146891 0.000171 0.005384 -0.194510 0.055868 4 C -1.280205 -0.730122 0.005684 0.000680 0.250059 -0.089704 5 C -0.549588 -1.379462 0.004720 -0.013158 -0.240025 0.245663 6 C 0.817940 -0.917797 0.028126 -0.041387 -0.302344 0.259980 7 C 7.642808 0.311828 -0.023097 0.386435 -0.315014 -0.073250 8 C 0.311828 8.200841 0.333496 -0.013179 0.013775 0.285212 9 H -0.023097 0.333496 0.537301 -0.004253 -0.003109 -0.000283 10 H 0.386435 -0.013179 -0.004253 0.522345 -0.002673 -0.018517 11 C -0.315014 0.013775 -0.003109 -0.002673 7.487024 -0.799026 12 C -0.073250 0.285212 -0.000283 -0.018517 -0.799026 9.711400 13 C -0.027484 -0.112157 0.000079 -0.001347 0.063753 -1.135657 14 C 0.031524 0.059685 -0.000096 0.000695 -1.013940 0.372912 15 C 0.104281 -0.253717 -0.000063 -0.009206 -0.678739 -1.019640 16 C 0.357677 0.131266 -0.000452 0.056322 0.658743 -1.767379 17 H 0.021718 -0.004609 0.000045 0.000630 -0.000415 0.006574 18 H -0.001152 -0.000336 0.000000 0.000047 0.040589 0.000070 19 O -0.000414 0.000169 0.000000 0.000001 -0.059359 0.052633 20 C -0.000744 -0.000025 -0.000001 -0.000046 -0.034032 0.057373 21 H -0.000009 0.000000 0.000000 0.000000 0.000852 -0.001139 22 H 0.000449 0.000006 0.000000 0.000000 0.003907 -0.001038 23 H -0.000331 -0.000006 0.000000 0.000000 -0.005176 -0.005728 24 H 0.000228 -0.000017 0.000000 0.000000 0.006337 -0.052645 25 H -0.005954 -0.005421 0.000001 0.000088 -0.010719 0.354022 26 H -0.008244 -0.005155 0.000089 -0.000355 -0.011547 0.035173 27 H -0.004461 -0.001930 -0.000300 0.000064 -0.001141 0.000062 28 O -0.013595 -0.141095 0.000450 0.000013 -0.001737 -0.000710 29 H 0.003820 0.015349 0.000308 -0.000001 -0.000031 0.000000 30 H 0.017473 -0.023720 -0.001727 0.000025 -0.000382 -0.000064 31 H -0.024962 -0.010582 -0.001562 -0.000015 0.000407 0.000014 13 14 15 16 17 18 1 C -0.000594 0.000146 -0.001906 0.002759 -0.000023 0.000000 2 C 0.001472 -0.000352 0.008886 -0.011109 -0.000044 -0.000001 3 C -0.008894 0.012302 0.054026 -0.033126 -0.000552 -0.000046 4 C -0.144465 0.042986 -0.173286 0.358193 -0.005302 -0.000094 5 C 0.221557 -0.034458 0.106526 -0.295378 -0.002264 0.000323 6 C 0.031893 -0.065878 0.500144 -1.017988 0.020379 0.000350 7 C -0.027484 0.031524 0.104281 0.357677 0.021718 -0.001152 8 C -0.112157 0.059685 -0.253717 0.131266 -0.004609 -0.000336 9 H 0.000079 -0.000096 -0.000063 -0.000452 0.000045 0.000000 10 H -0.001347 0.000695 -0.009206 0.056322 0.000630 0.000047 11 C 0.063753 -1.013940 -0.678739 0.658743 -0.000415 0.040589 12 C -1.135657 0.372912 -1.019640 -1.767379 0.006574 0.000070 13 C 9.847113 -0.046600 -1.110397 -1.015752 -0.010298 -0.009777 14 C -0.046600 6.547735 0.049228 -0.072944 -0.023121 -0.076649 15 C -1.110397 0.049228 10.252409 -2.725314 0.005414 0.413637 16 C -1.015752 -0.072944 -2.725314 12.225556 0.336864 -0.013574 17 H -0.010298 -0.023121 0.005414 0.336864 0.526529 -0.004739 18 H -0.009777 -0.076649 0.413637 -0.013574 -0.004739 0.537925 19 O -0.765489 0.441268 0.205333 -0.011747 -0.000342 -0.006154 20 C 0.055604 -0.032616 -0.116227 -0.145343 0.000143 -0.002466 21 H -0.001777 0.014134 0.008444 0.004637 -0.000002 0.000449 22 H 0.000935 -0.030650 0.002651 0.019497 0.000084 -0.002387 23 H 0.009574 -0.020155 0.008513 0.007074 -0.000001 -0.001759 24 H 0.355528 0.014144 0.047450 -0.023851 0.000079 -0.000261 25 H 0.012572 -0.009274 -0.007316 -0.002810 -0.000404 0.000085 26 H 0.003737 0.000044 -0.002246 -0.014896 0.000085 0.000001 27 H -0.000067 -0.000028 -0.000148 -0.000011 0.000001 0.000000 28 O -0.000069 -0.000002 -0.000068 0.000735 0.000000 0.000000 29 H 0.000001 0.000000 0.000001 -0.000004 0.000000 0.000000 30 H -0.000004 -0.000001 0.000091 0.000463 0.000000 0.000000 31 H 0.000006 0.000001 -0.000051 -0.000262 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000003 0.000013 0.000000 0.000000 0.000000 -0.000002 3 C 0.000064 0.000380 0.000000 -0.000004 0.000000 0.000053 4 C -0.000150 -0.000149 0.000000 -0.000004 0.000011 -0.000479 5 C -0.000675 -0.000186 0.000002 -0.000126 0.000165 -0.000077 6 C 0.006980 0.007532 -0.000037 -0.000333 -0.000056 0.004218 7 C -0.000414 -0.000744 -0.000009 0.000449 -0.000331 0.000228 8 C 0.000169 -0.000025 0.000000 0.000006 -0.000006 -0.000017 9 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 -0.000046 0.000000 0.000000 0.000000 0.000000 11 C -0.059359 -0.034032 0.000852 0.003907 -0.005176 0.006337 12 C 0.052633 0.057373 -0.001139 -0.001038 -0.005728 -0.052645 13 C -0.765489 0.055604 -0.001777 0.000935 0.009574 0.355528 14 C 0.441268 -0.032616 0.014134 -0.030650 -0.020155 0.014144 15 C 0.205333 -0.116227 0.008444 0.002651 0.008513 0.047450 16 C -0.011747 -0.145343 0.004637 0.019497 0.007074 -0.023851 17 H -0.000342 0.000143 -0.000002 0.000084 -0.000001 0.000079 18 H -0.006154 -0.002466 0.000449 -0.002387 -0.001759 -0.000261 19 O 8.385505 0.165863 -0.058460 -0.034791 -0.035468 0.005537 20 C 0.165863 5.078189 0.409822 0.416521 0.418418 -0.000865 21 H -0.058460 0.409822 0.503001 -0.023587 -0.023720 -0.000044 22 H -0.034791 0.416521 -0.023587 0.534203 -0.046841 0.000089 23 H -0.035468 0.418418 -0.023720 -0.046841 0.532987 0.000080 24 H 0.005537 -0.000865 -0.000044 0.000089 0.000080 0.517037 25 H -0.000450 0.000006 0.000000 -0.000003 0.000000 -0.004970 26 H 0.000008 -0.000005 0.000000 0.000000 0.000000 0.000045 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000014 -0.000043 0.001461 -0.007962 0.431941 0.379555 2 C -0.000214 0.000538 -0.021679 0.132948 -0.070436 -0.002448 3 C -0.001417 0.006753 -0.006080 0.056116 0.005892 -0.019477 4 C -0.002534 -0.035878 0.387029 0.057418 -0.005086 0.008025 5 C 0.021982 0.416419 -0.029811 0.056084 -0.000022 0.004121 6 C 0.001687 -0.037951 0.024972 0.021436 0.000984 0.002070 7 C -0.005954 -0.008244 -0.004461 -0.013595 0.003820 0.017473 8 C -0.005421 -0.005155 -0.001930 -0.141095 0.015349 -0.023720 9 H 0.000001 0.000089 -0.000300 0.000450 0.000308 -0.001727 10 H 0.000088 -0.000355 0.000064 0.000013 -0.000001 0.000025 11 C -0.010719 -0.011547 -0.001141 -0.001737 -0.000031 -0.000382 12 C 0.354022 0.035173 0.000062 -0.000710 0.000000 -0.000064 13 C 0.012572 0.003737 -0.000067 -0.000069 0.000001 -0.000004 14 C -0.009274 0.000044 -0.000028 -0.000002 0.000000 -0.000001 15 C -0.007316 -0.002246 -0.000148 -0.000068 0.000001 0.000091 16 C -0.002810 -0.014896 -0.000011 0.000735 -0.000004 0.000463 17 H -0.000404 0.000085 0.000001 0.000000 0.000000 0.000000 18 H 0.000085 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000450 0.000008 0.000000 0.000000 0.000000 0.000000 20 C 0.000006 -0.000005 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.004970 0.000045 0.000000 0.000000 0.000000 0.000000 25 H 0.522604 0.000609 0.000044 -0.000001 0.000000 0.000000 26 H 0.000609 0.519976 -0.004008 0.000197 0.000000 -0.000001 27 H 0.000044 -0.004008 0.486714 0.004626 -0.000002 0.000018 28 O -0.000001 0.000197 0.004626 8.256145 0.001238 0.002127 29 H 0.000000 0.000000 -0.000002 0.001238 0.467078 -0.018781 30 H 0.000000 -0.000001 0.000018 0.002127 -0.018781 0.508163 31 H 0.000000 -0.000001 0.000014 0.002020 -0.018448 -0.032557 31 1 C 0.390515 2 C -0.027766 3 C 0.018807 4 C 0.019566 5 C 0.001819 6 C -0.001358 7 C -0.024962 8 C -0.010582 9 H -0.001562 10 H -0.000015 11 C 0.000407 12 C 0.000014 13 C 0.000006 14 C 0.000001 15 C -0.000051 16 C -0.000262 17 H 0.000000 18 H 0.000000 19 O 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H -0.000001 27 H 0.000014 28 O 0.002020 29 H -0.018448 30 H -0.032557 31 H 0.506194 Mulliken charges: 1 1 C -0.621227 2 C 0.280676 3 C 0.665912 4 C 0.060805 5 C -0.582991 6 C 0.876881 7 C -0.793588 8 C -0.630896 9 H 0.136813 10 H 0.132780 11 C 1.121083 12 C -0.467023 13 C -0.212998 14 C -0.160040 15 C 0.331291 16 C -1.007844 17 H 0.133571 18 H 0.125920 19 O -0.289864 20 C -0.277157 21 H 0.167433 22 H 0.161421 23 H 0.162420 24 H 0.132388 25 H 0.137802 26 H 0.136657 27 H 0.164658 28 O -0.426316 29 H 0.186199 30 H 0.177030 31 H 0.178202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079795 2 C 0.280676 3 C 0.665912 4 C 0.225464 5 C -0.446334 6 C 0.876881 7 C -0.660808 8 C -0.494083 11 C 1.121083 12 C -0.329221 13 C -0.080610 14 C -0.160040 15 C 0.457211 16 C -0.874273 19 O -0.289864 20 C 0.214117 28 O -0.426316 Electronic spatial extent (au): = 6621.3885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3304 Y= -3.3130 Z= 0.2814 Tot= 4.7060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.6070 YY= -92.6551 ZZ= -103.4916 XY= 6.0892 XZ= -6.8511 YZ= 1.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6891 YY= 6.2628 ZZ= -4.5737 XY= 6.0892 XZ= -6.8511 YZ= 1.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 178.1016 YYY= 3.0480 ZZZ= -1.1835 XYY= 11.8382 XXY= -112.9166 XXZ= 6.8407 XZZ= -0.1902 YZZ= -0.1916 YYZ= 1.5214 XYZ= 7.3466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7750.5617 YYYY= -686.8788 ZZZZ= -207.0352 XXXY= 153.1640 XXXZ= -214.6485 YYYX= 3.1466 YYYZ= 4.0393 ZZZX= -1.2689 ZZZY= -0.9343 XXYY= -1430.8763 XXZZ= -1371.9688 YYZZ= -151.7574 XXYZ= 35.9039 YYXZ= 5.5098 ZZXY= -1.4796 N-N= 1.063833770789D+03 E-N=-3.827769287204D+03 KE= 7.276365043754D+02 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\6-311+G(2d,p)\C15H14O2\ZDANOVSKAIA\1 8-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. B 2\\0,1\C,0.0708130851,-0.0311086367,0.1236721715\C,0.0904952799,0.0010 157738,1.6342732505\C,1.4143591651,0.0093241721,2.3317797609\C,1.43457 2707,0.0282459527,3.725883614\C,2.6351253568,0.0351607386,4.4102071192 \C,3.8536394146,0.0222988456,3.7223557105\C,3.8269256752,0.0026479601, 2.3272159234\C,2.6232992071,-0.0022221464,1.6399206293\H,2.6343671703, -0.0254411166,0.5573662676\H,4.759359095,-0.0353336164,1.7770928997\C, 5.1383806532,0.0273919945,4.4559395768\C,5.2947447228,-0.7034333083,5. 6393113784\C,6.4916170739,-0.7065402507,6.32461251\C,7.5751149072,0.03 15380537,5.8469132772\C,7.4402040961,0.7693629903,4.6753843285\C,6.228 4073079,0.7568552762,3.9942103939\H,6.1288629375,1.3540595213,3.095459 4544\H,8.2585708954,1.3593790545,4.2882379513\O,8.7095011943,-0.032602 5305,6.5875511317\C,9.8270521609,0.7027532113,6.1357960202\H,10.621763 6407,0.5158102798,6.853105437\H,10.144703971,0.3674693099,5.1447038633 \H,9.6077442631,1.7734997536,6.105909724\H,6.6192783587,-1.2805644947, 7.2333288166\H,4.4696264931,-1.2986274856,6.0122579161\H,2.6368458342, 0.0757035403,5.4928165981\H,0.4894640989,0.046041508,4.2539556483\O,-0 .9392692234,0.0174279691,2.2671251309\H,-0.9630027141,-0.0308739565,-0 .2110161762\H,0.5916741628,0.8369374694,-0.2849117861\H,0.5778819734,- 0.9252840608,-0.2444420107\\Version=EM64L-G09RevD.01\State=1-A\HF=-730 .3829394\RMSD=7.749e-09\RMSF=4.499e-06\Dipole=1.7593303,0.2809877,-0.5 03844\Quadrupole=-5.205615,-2.0496691,7.2552841,4.6215474,1.0657252,-0 .7471267\PG=C01 [X(C15H14O2)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 11 hours 33 minutes 57.0 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 22:14:00 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" ------ 14. B2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0708130851,-0.0311086367,0.1236721715 C,0,0.0904952799,0.0010157738,1.6342732505 C,0,1.4143591651,0.0093241721,2.3317797609 C,0,1.434572707,0.0282459527,3.725883614 C,0,2.6351253568,0.0351607386,4.4102071192 C,0,3.8536394146,0.0222988456,3.7223557105 C,0,3.8269256752,0.0026479601,2.3272159234 C,0,2.6232992071,-0.0022221464,1.6399206293 H,0,2.6343671703,-0.0254411166,0.5573662676 H,0,4.759359095,-0.0353336164,1.7770928997 C,0,5.1383806532,0.0273919945,4.4559395768 C,0,5.2947447228,-0.7034333083,5.6393113784 C,0,6.4916170739,-0.7065402507,6.32461251 C,0,7.5751149072,0.0315380537,5.8469132772 C,0,7.4402040961,0.7693629903,4.6753843285 C,0,6.2284073079,0.7568552762,3.9942103939 H,0,6.1288629375,1.3540595213,3.0954594544 H,0,8.2585708954,1.3593790545,4.2882379513 O,0,8.7095011943,-0.0326025305,6.5875511317 C,0,9.8270521609,0.7027532113,6.1357960202 H,0,10.6217636407,0.5158102798,6.853105437 H,0,10.144703971,0.3674693099,5.1447038633 H,0,9.6077442631,1.7734997536,6.105909724 H,0,6.6192783587,-1.2805644947,7.2333288166 H,0,4.4696264931,-1.2986274856,6.0122579161 H,0,2.6368458342,0.0757035403,5.4928165981 H,0,0.4894640989,0.046041508,4.2539556483 O,0,-0.9392692234,0.0174279691,2.2671251309 H,0,-0.9630027141,-0.0308739565,-0.2110161762 H,0,0.5916741628,0.8369374694,-0.2849117861 H,0,0.5778819734,-0.9252840608,-0.2444420107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4964 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.2088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.393 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(4,27) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3993 calculate D2E/DX2 analytically ! ! R12 R(5,26) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.4794 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.386 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3996 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.3905 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3792 calculate D2E/DX2 analytically ! ! R21 R(12,25) 1.0836 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3953 calculate D2E/DX2 analytically ! ! R23 R(13,24) 1.0824 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3911 calculate D2E/DX2 analytically ! ! R25 R(14,19) 1.3563 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.3902 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0806 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.0837 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.412 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.0868 calculate D2E/DX2 analytically ! ! R31 R(20,22) 1.0934 calculate D2E/DX2 analytically ! ! R32 R(20,23) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 108.6807 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 110.5509 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 110.3894 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 109.7843 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 109.7651 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 107.6633 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5301 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 120.8351 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 120.6346 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.6157 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.4297 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.9546 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5151 calculate D2E/DX2 analytically ! ! A14 A(3,4,27) 118.3707 calculate D2E/DX2 analytically ! ! A15 A(5,4,27) 121.112 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.8669 calculate D2E/DX2 analytically ! ! A17 A(4,5,26) 119.7635 calculate D2E/DX2 analytically ! ! A18 A(6,5,26) 119.3524 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.3518 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.8253 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.8228 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.8239 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.4525 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.7043 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4876 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.3706 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.1389 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 120.9615 calculate D2E/DX2 analytically ! ! A29 A(6,11,16) 121.1917 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 117.8468 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 121.2146 calculate D2E/DX2 analytically ! ! A32 A(11,12,25) 119.521 calculate D2E/DX2 analytically ! ! A33 A(13,12,25) 119.2457 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.1701 calculate D2E/DX2 analytically ! ! A35 A(12,13,24) 121.3798 calculate D2E/DX2 analytically ! ! A36 A(14,13,24) 118.4483 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 119.5763 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 115.9451 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 124.4786 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.5002 calculate D2E/DX2 analytically ! ! A41 A(14,15,18) 121.1899 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 119.3081 calculate D2E/DX2 analytically ! ! A43 A(11,16,15) 121.691 calculate D2E/DX2 analytically ! ! A44 A(11,16,17) 119.5052 calculate D2E/DX2 analytically ! ! A45 A(15,16,17) 118.7831 calculate D2E/DX2 analytically ! ! A46 A(14,19,20) 117.5574 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 106.1416 calculate D2E/DX2 analytically ! ! A48 A(19,20,22) 111.1145 calculate D2E/DX2 analytically ! ! A49 A(19,20,23) 111.1003 calculate D2E/DX2 analytically ! ! A50 A(21,20,22) 109.456 calculate D2E/DX2 analytically ! ! A51 A(21,20,23) 109.4616 calculate D2E/DX2 analytically ! ! A52 A(22,20,23) 109.4985 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) -179.8752 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,28) 0.2461 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) -59.3217 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,28) 120.7995 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) 59.6939 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,28) -120.1849 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.4986 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.4488 calculate D2E/DX2 analytically ! ! D9 D(28,2,3,4) 0.3804 calculate D2E/DX2 analytically ! ! D10 D(28,2,3,8) -179.6722 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.9363 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,27) -0.5886 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -0.0129 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,27) 179.4622 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -179.8346 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) -0.4671 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.1126 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 179.4801 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0514 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,26) 178.4268 calculate D2E/DX2 analytically ! ! D21 D(27,4,5,6) -179.5119 calculate D2E/DX2 analytically ! ! D22 D(27,4,5,26) -1.0337 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0162 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) -179.8952 calculate D2E/DX2 analytically ! ! D25 D(26,5,6,7) -178.4682 calculate D2E/DX2 analytically ! ! D26 D(26,5,6,11) 1.6204 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0839 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -178.3111 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 179.9953 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 1.6002 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,12) 38.3924 calculate D2E/DX2 analytically ! ! D32 D(5,6,11,16) -141.5941 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,12) -141.5167 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,16) 38.4968 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) -0.1497 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -179.525 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 178.2413 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) -1.1339 calculate D2E/DX2 analytically ! ! D39 D(6,11,12,13) 179.7467 calculate D2E/DX2 analytically ! ! D40 D(6,11,12,25) 1.3285 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,13) -0.2664 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,25) -178.6846 calculate D2E/DX2 analytically ! ! D43 D(6,11,16,15) 179.9805 calculate D2E/DX2 analytically ! ! D44 D(6,11,16,17) 1.6577 calculate D2E/DX2 analytically ! ! D45 D(12,11,16,15) -0.0064 calculate D2E/DX2 analytically ! ! D46 D(12,11,16,17) -178.3292 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,14) 0.2877 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,24) -179.2279 calculate D2E/DX2 analytically ! ! D49 D(25,12,13,14) 178.7102 calculate D2E/DX2 analytically ! ! D50 D(25,12,13,24) -0.8054 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) -0.0318 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,19) 179.9896 calculate D2E/DX2 analytically ! ! D53 D(24,13,14,15) 179.4978 calculate D2E/DX2 analytically ! ! D54 D(24,13,14,19) -0.4808 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,16) -0.2343 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,18) 179.2756 calculate D2E/DX2 analytically ! ! D57 D(19,14,15,16) 179.7423 calculate D2E/DX2 analytically ! ! D58 D(19,14,15,18) -0.7478 calculate D2E/DX2 analytically ! ! D59 D(13,14,19,20) -179.9383 calculate D2E/DX2 analytically ! ! D60 D(15,14,19,20) 0.0843 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,11) 0.255 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,17) 178.5896 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,11) -179.2642 calculate D2E/DX2 analytically ! ! D64 D(18,15,16,17) -0.9296 calculate D2E/DX2 analytically ! ! D65 D(14,19,20,21) -179.6589 calculate D2E/DX2 analytically ! ! D66 D(14,19,20,22) -60.7465 calculate D2E/DX2 analytically ! ! D67 D(14,19,20,23) 61.4298 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070813 -0.031109 0.123672 2 6 0 0.090495 0.001016 1.634273 3 6 0 1.414359 0.009324 2.331780 4 6 0 1.434573 0.028246 3.725884 5 6 0 2.635125 0.035161 4.410207 6 6 0 3.853639 0.022299 3.722356 7 6 0 3.826926 0.002648 2.327216 8 6 0 2.623299 -0.002222 1.639921 9 1 0 2.634367 -0.025441 0.557366 10 1 0 4.759359 -0.035334 1.777093 11 6 0 5.138381 0.027392 4.455940 12 6 0 5.294745 -0.703433 5.639311 13 6 0 6.491617 -0.706540 6.324613 14 6 0 7.575115 0.031538 5.846913 15 6 0 7.440204 0.769363 4.675384 16 6 0 6.228407 0.756855 3.994210 17 1 0 6.128863 1.354060 3.095459 18 1 0 8.258571 1.359379 4.288238 19 8 0 8.709501 -0.032603 6.587551 20 6 0 9.827052 0.702753 6.135796 21 1 0 10.621764 0.515810 6.853105 22 1 0 10.144704 0.367469 5.144704 23 1 0 9.607744 1.773500 6.105910 24 1 0 6.619278 -1.280564 7.233329 25 1 0 4.469626 -1.298627 6.012258 26 1 0 2.636846 0.075704 5.492817 27 1 0 0.489464 0.046042 4.253956 28 8 0 -0.939269 0.017428 2.267125 29 1 0 -0.963003 -0.030874 -0.211016 30 1 0 0.591674 0.836937 -0.284912 31 1 0 0.577882 -0.925284 -0.244442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511071 0.000000 3 C 2.585051 1.496396 0.000000 4 C 3.852180 2.486387 1.394379 0.000000 5 C 4.995445 3.765915 2.410560 1.381909 0.000000 6 C 5.221413 4.303696 2.807839 2.419077 1.399315 7 C 4.354897 3.800143 2.412580 2.771332 2.400062 8 C 2.969011 2.532812 1.392960 2.401092 2.770564 9 H 2.599987 2.762555 2.153641 3.388494 3.853318 10 H 4.971547 4.671189 3.390973 3.854352 3.383878 11 C 6.667249 5.783048 4.287274 3.775073 2.503685 12 C 7.626517 6.604604 5.148318 4.370067 3.021555 13 C 8.951793 7.967075 6.498748 5.732975 4.368935 14 C 9.437900 8.588760 7.093065 6.496540 5.144670 15 C 8.698664 7.991053 6.510065 6.125228 4.868075 16 C 7.315594 6.619257 5.147576 4.856307 3.688573 17 H 6.888409 6.358276 4.961660 4.918493 3.959073 18 H 9.290664 8.695179 7.245247 6.975321 5.778544 19 O 10.789285 9.940994 8.445854 7.817764 6.453174 20 C 11.483396 10.749729 9.258768 8.757645 7.426113 21 H 12.526250 11.764728 10.270113 9.717084 8.365714 22 H 11.262899 10.655727 9.179310 8.831450 7.552727 23 H 11.401615 10.663736 9.191732 8.689716 7.383403 24 H 9.746320 8.695797 7.264997 6.395024 5.057136 25 H 7.458660 6.327133 4.958963 4.024879 2.776860 26 H 5.951777 4.623617 3.389843 2.137701 1.083370 27 H 4.152164 2.650272 2.133434 1.082777 2.151371 28 O 2.370024 1.208795 2.354530 2.786255 4.167663 29 H 1.086642 2.125081 3.481275 4.609885 5.857183 30 H 1.091669 2.152491 2.865105 4.177432 5.182922 31 H 1.091868 2.150616 2.865328 4.172125 5.178848 6 7 8 9 10 6 C 0.000000 7 C 1.395534 0.000000 8 C 2.418858 1.386043 0.000000 9 H 3.392059 2.134327 1.082860 0.000000 10 H 2.146555 1.083287 2.140716 2.450188 0.000000 11 C 1.479436 2.500398 3.775775 4.633762 2.706254 12 C 2.505632 3.690938 4.860396 5.776110 3.955974 13 C 3.776490 4.856203 6.116068 6.971614 4.912349 14 C 4.285232 5.141792 6.497723 7.238338 4.949383 15 C 3.785474 4.376931 5.745603 6.378546 4.029213 16 C 2.500600 3.019075 4.372149 5.033985 2.775117 17 H 2.709839 2.777666 4.030765 4.533921 2.354579 18 H 4.638041 5.032475 6.373683 6.889760 4.527202 19 O 5.638418 6.480065 7.843585 8.559815 6.224479 20 C 6.478377 7.141215 8.520795 9.131476 6.724922 21 H 7.473463 8.180271 9.561437 10.184684 7.774153 22 H 6.459080 6.927168 8.306125 8.809268 6.364353 23 H 6.469757 7.129678 8.478250 9.091233 6.746656 24 H 4.655442 5.789111 6.992011 7.875489 5.897492 25 H 2.714395 3.960545 4.920053 5.894491 4.429049 26 H 2.148946 3.382699 3.853708 4.936487 4.280654 27 H 3.406000 3.853941 3.374724 4.274400 4.936950 28 O 5.008961 4.766597 3.617411 3.961817 5.719902 29 H 6.218865 5.420993 4.035883 3.678520 6.057889 30 H 5.230893 4.241003 2.921758 2.371861 4.730995 31 H 5.231060 4.246265 2.930290 2.383641 4.728992 11 12 13 14 15 11 C 0.000000 12 C 1.399616 0.000000 13 C 2.421125 1.379185 0.000000 14 C 2.805797 2.404864 1.395322 0.000000 15 C 2.428388 2.775118 2.407916 1.391067 0.000000 16 C 1.390492 2.389671 2.764341 2.402543 1.390182 17 H 2.142897 3.376420 3.847738 3.378048 2.134865 18 H 3.396749 3.855497 3.396612 2.158644 1.080613 19 O 4.159359 3.606901 2.332882 1.356278 2.431182 20 C 5.026099 4.771338 3.625864 2.367531 2.798979 21 H 6.004369 5.597944 4.339534 3.244844 3.863817 22 H 5.064911 4.991350 3.986317 2.684909 2.774184 23 H 5.074101 4.995486 3.988568 2.689441 2.784407 24 H 3.408475 2.151363 1.082389 2.134803 3.379231 25 H 2.151206 1.083589 2.129925 3.382416 3.858516 26 H 2.708343 2.773615 4.020330 4.951145 4.921545 27 H 4.653340 5.056841 6.393734 7.262518 7.000970 28 O 6.459786 7.124199 8.497376 9.236331 8.751039 29 H 7.681845 8.592908 9.936917 10.469091 9.753521 30 H 6.618427 7.719329 8.993190 9.328258 8.456445 31 H 6.618106 7.544307 8.841526 9.326381 8.612084 16 17 18 19 20 16 C 0.000000 17 H 1.083658 0.000000 18 H 2.138002 2.440984 0.000000 19 O 3.674845 4.558205 2.725398 0.000000 20 C 4.188026 4.831609 2.510928 1.412002 0.000000 21 H 5.247186 5.916817 3.588152 2.006994 1.086760 22 H 4.100321 4.615164 2.296719 2.074047 1.093427 23 H 4.112512 4.619671 2.301238 2.073843 1.093383 24 H 3.846524 4.929880 4.281372 2.518625 3.927842 25 H 3.375031 4.277561 4.938962 4.462098 5.720384 26 H 3.950836 4.424443 5.890893 6.171492 7.246080 27 H 5.788626 5.903884 7.879407 8.545225 9.547939 28 O 7.409802 7.240940 9.512413 10.572008 11.460801 29 H 8.367845 7.946407 10.354396 11.822768 12.539757 30 H 7.077433 6.508055 8.942480 10.671737 11.248809 31 H 7.261143 6.867586 9.206403 10.658154 11.353638 21 22 23 24 25 21 H 0.000000 22 H 1.779951 0.000000 23 H 1.779977 1.785823 0.000000 24 H 4.403569 4.416672 4.419198 0.000000 25 H 6.469003 5.977879 5.987236 2.472315 0.000000 26 H 8.111904 7.521585 7.200821 4.552869 2.348976 27 H 10.470900 9.701567 9.463450 6.943426 4.554279 28 O 12.447372 11.456764 11.360438 9.136717 6.709260 29 H 13.579672 12.337891 12.445883 10.699111 8.357619 30 H 12.314914 10.998250 11.090954 9.866092 7.697629 31 H 12.382709 11.056138 11.364366 9.619862 7.377761 26 27 28 29 30 26 H 0.000000 27 H 2.479295 0.000000 28 O 4.816335 2.447365 0.000000 29 H 6.745664 4.695908 2.478726 0.000000 30 H 6.176111 4.608392 3.086791 1.782015 0.000000 31 H 6.177171 4.602920 3.081951 1.781969 1.762740 31 31 H 0.000000 Stoichiometry C15H14O2 Framework group C1[X(C15H14O2)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474899 -1.231876 0.298604 2 6 0 -4.733695 0.032379 -0.069648 3 6 0 -3.237788 0.020158 -0.033412 4 6 0 -2.552233 1.188884 -0.362632 5 6 0 -1.170890 1.221915 -0.340842 6 6 0 -0.431127 0.087703 0.011856 7 6 0 -1.122901 -1.078749 0.341021 8 6 0 -2.508310 -1.113457 0.317466 9 1 0 -3.017398 -2.030862 0.585389 10 1 0 -0.568944 -1.959226 0.643347 11 6 0 1.047630 0.124754 0.037106 12 6 0 1.731815 1.255582 0.497588 13 6 0 3.110128 1.293826 0.528242 14 6 0 3.852012 0.196183 0.090394 15 6 0 3.192509 -0.936243 -0.376229 16 6 0 1.802658 -0.959975 -0.395056 17 1 0 1.301014 -1.838959 -0.782429 18 1 0 3.741114 -1.796450 -0.732321 19 8 0 5.200349 0.326305 0.157811 20 6 0 5.984463 -0.764067 -0.278082 21 1 0 7.020265 -0.466091 -0.138900 22 1 0 5.779892 -1.658819 0.316183 23 1 0 5.806235 -0.979391 -1.335134 24 1 0 3.641835 2.162212 0.895339 25 1 0 1.170350 2.108210 0.860835 26 1 0 -0.650090 2.128866 -0.623503 27 1 0 -3.128407 2.061872 -0.642492 28 8 0 -5.334045 1.033145 -0.384660 29 1 0 -6.542365 -1.045945 0.216526 30 1 0 -5.190233 -2.050234 -0.365473 31 1 0 -5.229937 -1.532890 1.319173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907242 0.1652707 0.1558556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 577 symmetry adapted cartesian basis functions of A symmetry. There are 543 symmetry adapted basis functions of A symmetry. 543 basis functions, 826 primitive gaussians, 577 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1063.8337707888 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 543 RedAO= T EigKep= 1.08D-06 NBF= 543 NBsUse= 540 1.00D-06 EigRej= 6.26D-07 NBFU= 540 Initial guess from the checkpoint file: "/scratch/webmo-13362/124462/Gau-20942.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -730.382939439 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 540 NBasis= 543 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 540 NOA= 60 NOB= 60 NVA= 480 NVB= 480 **** Warning!!: The largest alpha MO coefficient is 0.17742356D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.00D-14 1.04D-09 XBig12= 2.02D+02 9.22D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.00D-14 1.04D-09 XBig12= 2.12D+01 5.93D-01. 93 vectors produced by pass 2 Test12= 3.00D-14 1.04D-09 XBig12= 4.99D-01 1.06D-01. 93 vectors produced by pass 3 Test12= 3.00D-14 1.04D-09 XBig12= 4.11D-03 6.36D-03. 93 vectors produced by pass 4 Test12= 3.00D-14 1.04D-09 XBig12= 2.53D-05 4.84D-04. 93 vectors produced by pass 5 Test12= 3.00D-14 1.04D-09 XBig12= 1.24D-07 4.42D-05. 82 vectors produced by pass 6 Test12= 3.00D-14 1.04D-09 XBig12= 5.49D-10 1.86D-06. 43 vectors produced by pass 7 Test12= 3.00D-14 1.04D-09 XBig12= 8.01D-12 2.03D-07. 40 vectors produced by pass 8 Test12= 3.00D-14 1.04D-09 XBig12= 8.87D-13 1.01D-07. 39 vectors produced by pass 9 Test12= 3.00D-14 1.04D-09 XBig12= 7.72D-14 2.37D-08. 38 vectors produced by pass 10 Test12= 3.00D-14 1.04D-09 XBig12= 1.54D-14 9.38D-09. 38 vectors produced by pass 11 Test12= 3.00D-14 1.04D-09 XBig12= 5.78D-14 3.39D-08. 37 vectors produced by pass 12 Test12= 3.00D-14 1.04D-09 XBig12= 1.03D-13 2.62D-08. 31 vectors produced by pass 13 Test12= 3.00D-14 1.04D-09 XBig12= 6.02D-14 1.67D-08. 23 vectors produced by pass 14 Test12= 3.00D-14 1.04D-09 XBig12= 3.89D-14 1.54D-08. 9 vectors produced by pass 15 Test12= 3.00D-14 1.04D-09 XBig12= 9.62D-15 7.09D-09. 9 vectors produced by pass 16 Test12= 3.00D-14 1.04D-09 XBig12= 2.85D-14 1.16D-08. 9 vectors produced by pass 17 Test12= 3.00D-14 1.04D-09 XBig12= 2.12D-14 9.51D-09. 9 vectors produced by pass 18 Test12= 3.00D-14 1.04D-09 XBig12= 1.74D-14 9.64D-09. 9 vectors produced by pass 19 Test12= 3.00D-14 1.04D-09 XBig12= 2.13D-14 1.26D-08. 9 vectors produced by pass 20 Test12= 3.00D-14 1.04D-09 XBig12= 1.08D-14 7.45D-09. 7 vectors produced by pass 21 Test12= 3.00D-14 1.04D-09 XBig12= 5.55D-15 6.34D-09. 7 vectors produced by pass 22 Test12= 3.00D-14 1.04D-09 XBig12= 2.42D-14 1.08D-08. 7 vectors produced by pass 23 Test12= 3.00D-14 1.04D-09 XBig12= 1.27D-14 6.59D-09. 7 vectors produced by pass 24 Test12= 3.00D-14 1.04D-09 XBig12= 2.24D-14 1.11D-08. 7 vectors produced by pass 25 Test12= 3.00D-14 1.04D-09 XBig12= 7.70D-15 5.50D-09. 7 vectors produced by pass 26 Test12= 3.00D-14 1.04D-09 XBig12= 1.71D-14 8.94D-09. 7 vectors produced by pass 27 Test12= 3.00D-14 1.04D-09 XBig12= 1.17D-14 8.85D-09. 7 vectors produced by pass 28 Test12= 3.00D-14 1.04D-09 XBig12= 7.49D-15 5.04D-09. 7 vectors produced by pass 29 Test12= 3.00D-14 1.04D-09 XBig12= 1.46D-14 8.35D-09. 7 vectors produced by pass 30 Test12= 3.00D-14 1.04D-09 XBig12= 1.12D-14 5.68D-09. 6 vectors produced by pass 31 Test12= 3.00D-14 1.04D-09 XBig12= 3.94D-15 4.01D-09. 6 vectors produced by pass 32 Test12= 3.00D-14 1.04D-09 XBig12= 1.03D-14 6.48D-09. 6 vectors produced by pass 33 Test12= 3.00D-14 1.04D-09 XBig12= 1.38D-14 1.09D-08. 6 vectors produced by pass 34 Test12= 3.00D-14 1.04D-09 XBig12= 1.33D-14 8.30D-09. 6 vectors produced by pass 35 Test12= 3.00D-14 1.04D-09 XBig12= 7.19D-15 5.65D-09. 6 vectors produced by pass 36 Test12= 3.00D-14 1.04D-09 XBig12= 1.13D-14 8.30D-09. 6 vectors produced by pass 37 Test12= 3.00D-14 1.04D-09 XBig12= 5.42D-15 4.29D-09. 6 vectors produced by pass 38 Test12= 3.00D-14 1.04D-09 XBig12= 7.21D-15 5.50D-09. 6 vectors produced by pass 39 Test12= 3.00D-14 1.04D-09 XBig12= 7.48D-15 5.74D-09. 6 vectors produced by pass 40 Test12= 3.00D-14 1.04D-09 XBig12= 4.15D-15 3.75D-09. 6 vectors produced by pass 41 Test12= 3.00D-14 1.04D-09 XBig12= 6.93D-15 5.73D-09. 6 vectors produced by pass 42 Test12= 3.00D-14 1.04D-09 XBig12= 5.73D-15 5.04D-09. 4 vectors produced by pass 43 Test12= 3.00D-14 1.04D-09 XBig12= 2.33D-15 3.05D-09. 4 vectors produced by pass 44 Test12= 3.00D-14 1.04D-09 XBig12= 1.44D-14 8.93D-09. 4 vectors produced by pass 45 Test12= 3.00D-14 1.04D-09 XBig12= 6.84D-15 5.81D-09. 4 vectors produced by pass 46 Test12= 3.00D-14 1.04D-09 XBig12= 6.56D-15 5.27D-09. 4 vectors produced by pass 47 Test12= 3.00D-14 1.04D-09 XBig12= 6.57D-15 5.27D-09. 4 vectors produced by pass 48 Test12= 3.00D-14 1.04D-09 XBig12= 9.06D-15 5.76D-09. 4 vectors produced by pass 49 Test12= 3.00D-14 1.04D-09 XBig12= 8.71D-15 5.73D-09. 4 vectors produced by pass 50 Test12= 3.00D-14 1.04D-09 XBig12= 5.17D-15 3.88D-09. 4 vectors produced by pass 51 Test12= 3.00D-14 1.04D-09 XBig12= 3.72D-15 3.64D-09. 4 vectors produced by pass 52 Test12= 3.00D-14 1.04D-09 XBig12= 4.74D-15 5.11D-09. 4 vectors produced by pass 53 Test12= 3.00D-14 1.04D-09 XBig12= 7.21D-15 4.86D-09. 4 vectors produced by pass 54 Test12= 3.00D-14 1.04D-09 XBig12= 5.56D-15 4.93D-09. 4 vectors produced by pass 55 Test12= 3.00D-14 1.04D-09 XBig12= 9.79D-15 5.75D-09. 4 vectors produced by pass 56 Test12= 3.00D-14 1.04D-09 XBig12= 6.80D-15 6.46D-09. 4 vectors produced by pass 57 Test12= 3.00D-14 1.04D-09 XBig12= 1.45D-14 7.51D-09. 4 vectors produced by pass 58 Test12= 3.00D-14 1.04D-09 XBig12= 5.82D-15 3.92D-09. 4 vectors produced by pass 59 Test12= 3.00D-14 1.04D-09 XBig12= 1.12D-14 7.07D-09. 3 vectors produced by pass 60 Test12= 3.00D-14 1.04D-09 XBig12= 4.82D-15 5.82D-09. 3 vectors produced by pass 61 Test12= 3.00D-14 1.04D-09 XBig12= 7.28D-15 5.21D-09. 3 vectors produced by pass 62 Test12= 3.00D-14 1.04D-09 XBig12= 5.25D-15 5.34D-09. 3 vectors produced by pass 63 Test12= 3.00D-14 1.04D-09 XBig12= 3.88D-15 4.03D-09. 3 vectors produced by pass 64 Test12= 3.00D-14 1.04D-09 XBig12= 5.26D-15 4.62D-09. 3 vectors produced by pass 65 Test12= 3.00D-14 1.04D-09 XBig12= 1.95D-15 2.59D-09. 3 vectors produced by pass 66 Test12= 3.00D-14 1.04D-09 XBig12= 6.93D-15 6.73D-09. 3 vectors produced by pass 67 Test12= 3.00D-14 1.04D-09 XBig12= 7.35D-15 5.39D-09. 3 vectors produced by pass 68 Test12= 3.00D-14 1.04D-09 XBig12= 3.56D-15 2.91D-09. 3 vectors produced by pass 69 Test12= 3.00D-14 1.04D-09 XBig12= 5.74D-15 4.78D-09. 3 vectors produced by pass 70 Test12= 3.00D-14 1.04D-09 XBig12= 4.08D-15 4.77D-09. 2 vectors produced by pass 71 Test12= 3.00D-14 1.04D-09 XBig12= 2.37D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1228 with 96 vectors. Isotropic polarizability for W= 0.000000 192.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66360 -19.61298 -10.63087 -10.61198 -10.59756 Alpha occ. eigenvalues -- -10.56554 -10.55728 -10.55465 -10.55347 -10.55324 Alpha occ. eigenvalues -- -10.55194 -10.55122 -10.54988 -10.54950 -10.54900 Alpha occ. eigenvalues -- -10.54522 -10.53968 -1.20446 -1.17001 -0.98881 Alpha occ. eigenvalues -- -0.96569 -0.89695 -0.86509 -0.85552 -0.85276 Alpha occ. eigenvalues -- -0.82908 -0.79537 -0.72544 -0.71765 -0.68966 Alpha occ. eigenvalues -- -0.67404 -0.63915 -0.62579 -0.59442 -0.57442 Alpha occ. eigenvalues -- -0.56058 -0.55683 -0.54179 -0.53024 -0.52220 Alpha occ. eigenvalues -- -0.52096 -0.50480 -0.50049 -0.49560 -0.49035 Alpha occ. eigenvalues -- -0.48432 -0.46367 -0.45296 -0.45167 -0.43909 Alpha occ. eigenvalues -- -0.42823 -0.41861 -0.41263 -0.40168 -0.39638 Alpha occ. eigenvalues -- -0.32840 -0.32680 -0.31922 -0.31883 -0.27102 Alpha virt. eigenvalues -- -0.03424 0.00342 0.00635 0.01088 0.01139 Alpha virt. eigenvalues -- 0.01968 0.02451 0.02492 0.03368 0.04010 Alpha virt. eigenvalues -- 0.04223 0.04473 0.04901 0.05260 0.05681 Alpha virt. eigenvalues -- 0.06011 0.06168 0.06717 0.07604 0.07960 Alpha virt. eigenvalues -- 0.08165 0.08946 0.09299 0.09368 0.10450 Alpha virt. eigenvalues -- 0.10769 0.11396 0.11772 0.12142 0.12314 Alpha virt. eigenvalues -- 0.13125 0.13334 0.13782 0.14775 0.15157 Alpha virt. eigenvalues -- 0.15429 0.15833 0.16240 0.16292 0.17050 Alpha virt. eigenvalues -- 0.18066 0.18262 0.18530 0.18790 0.19266 Alpha virt. eigenvalues -- 0.19521 0.20068 0.20397 0.20746 0.21143 Alpha virt. eigenvalues -- 0.21400 0.21794 0.22043 0.22486 0.22794 Alpha virt. eigenvalues -- 0.22999 0.23161 0.23330 0.23646 0.24132 Alpha virt. eigenvalues -- 0.24372 0.24702 0.25167 0.25390 0.25640 Alpha virt. eigenvalues -- 0.26128 0.26604 0.27145 0.27433 0.27976 Alpha virt. eigenvalues -- 0.28193 0.28772 0.29003 0.29635 0.30311 Alpha virt. eigenvalues -- 0.30563 0.30864 0.31113 0.31597 0.32066 Alpha virt. eigenvalues -- 0.32889 0.32981 0.33295 0.34189 0.34373 Alpha virt. eigenvalues -- 0.34963 0.35058 0.35987 0.36262 0.38193 Alpha virt. eigenvalues -- 0.38303 0.39223 0.40026 0.40261 0.41384 Alpha virt. eigenvalues -- 0.42452 0.43736 0.44509 0.44965 0.45712 Alpha virt. eigenvalues -- 0.46370 0.49829 0.50664 0.51785 0.52515 Alpha virt. eigenvalues -- 0.52990 0.53792 0.54487 0.54580 0.54914 Alpha virt. eigenvalues -- 0.55733 0.56207 0.56705 0.57131 0.57343 Alpha virt. eigenvalues -- 0.57657 0.58214 0.58827 0.59936 0.60066 Alpha virt. eigenvalues -- 0.60945 0.61400 0.62281 0.62662 0.63327 Alpha virt. eigenvalues -- 0.64058 0.64288 0.64993 0.65442 0.66057 Alpha virt. eigenvalues -- 0.66206 0.66667 0.66941 0.68062 0.68606 Alpha virt. eigenvalues -- 0.69587 0.69902 0.70217 0.70310 0.71690 Alpha virt. eigenvalues -- 0.71909 0.72405 0.72740 0.73115 0.73945 Alpha virt. eigenvalues -- 0.74669 0.74766 0.75455 0.75602 0.76330 Alpha virt. eigenvalues -- 0.76680 0.77075 0.78398 0.78618 0.79284 Alpha virt. eigenvalues -- 0.79944 0.80151 0.80386 0.81560 0.82821 Alpha virt. eigenvalues -- 0.84201 0.84379 0.85223 0.85627 0.85904 Alpha virt. eigenvalues -- 0.86468 0.87157 0.87382 0.87897 0.88400 Alpha virt. eigenvalues -- 0.88544 0.88785 0.89453 0.90660 0.90947 Alpha virt. eigenvalues -- 0.91910 0.92943 0.94042 0.94140 0.96274 Alpha virt. eigenvalues -- 0.96516 0.97753 0.98074 1.00078 1.00826 Alpha virt. eigenvalues -- 1.02037 1.03286 1.04484 1.05411 1.07050 Alpha virt. eigenvalues -- 1.07322 1.08583 1.08960 1.09559 1.11569 Alpha virt. eigenvalues -- 1.12396 1.13486 1.14726 1.15814 1.16652 Alpha virt. eigenvalues -- 1.18025 1.18096 1.19736 1.20423 1.20905 Alpha virt. eigenvalues -- 1.21328 1.22050 1.23294 1.23391 1.23775 Alpha virt. eigenvalues -- 1.24483 1.25794 1.26219 1.28247 1.28678 Alpha virt. eigenvalues -- 1.30362 1.31074 1.31861 1.33768 1.34750 Alpha virt. eigenvalues -- 1.35796 1.36951 1.38221 1.38758 1.38970 Alpha virt. eigenvalues -- 1.40051 1.40823 1.41532 1.41814 1.43358 Alpha virt. eigenvalues -- 1.43555 1.45459 1.45654 1.46661 1.47155 Alpha virt. eigenvalues -- 1.48595 1.49665 1.49783 1.50708 1.53898 Alpha virt. eigenvalues -- 1.54777 1.57331 1.59399 1.59926 1.62331 Alpha virt. eigenvalues -- 1.64452 1.65579 1.67483 1.68241 1.69595 Alpha virt. eigenvalues -- 1.70372 1.71406 1.73346 1.73509 1.75642 Alpha virt. eigenvalues -- 1.77567 1.77996 1.80524 1.80827 1.81757 Alpha virt. eigenvalues -- 1.81981 1.82344 1.83074 1.86677 1.87119 Alpha virt. eigenvalues -- 1.87820 1.89929 1.90491 1.92348 1.94585 Alpha virt. eigenvalues -- 1.95495 1.98287 1.99205 2.01343 2.02136 Alpha virt. eigenvalues -- 2.02761 2.03785 2.06967 2.07122 2.16010 Alpha virt. eigenvalues -- 2.17612 2.20921 2.21473 2.25247 2.25485 Alpha virt. eigenvalues -- 2.27996 2.28224 2.29241 2.32119 2.33098 Alpha virt. eigenvalues -- 2.34438 2.35934 2.38119 2.39952 2.40421 Alpha virt. eigenvalues -- 2.41063 2.43021 2.44101 2.48493 2.51557 Alpha virt. eigenvalues -- 2.52464 2.55622 2.57497 2.60407 2.63456 Alpha virt. eigenvalues -- 2.65648 2.66027 2.66453 2.66847 2.67260 Alpha virt. eigenvalues -- 2.69542 2.73441 2.73827 2.76870 2.77419 Alpha virt. eigenvalues -- 2.77788 2.78657 2.79847 2.80871 2.83387 Alpha virt. eigenvalues -- 2.83996 2.85213 2.87574 2.88086 2.91614 Alpha virt. eigenvalues -- 2.93972 2.94403 2.94788 2.96534 2.97370 Alpha virt. eigenvalues -- 2.98145 2.99808 3.01451 3.02496 3.06702 Alpha virt. eigenvalues -- 3.07214 3.07568 3.09567 3.10231 3.12327 Alpha virt. eigenvalues -- 3.13298 3.14286 3.15884 3.16533 3.17398 Alpha virt. eigenvalues -- 3.17960 3.18529 3.19383 3.21669 3.23665 Alpha virt. eigenvalues -- 3.24416 3.25592 3.25922 3.27433 3.29684 Alpha virt. eigenvalues -- 3.31099 3.31584 3.31915 3.32320 3.33994 Alpha virt. eigenvalues -- 3.34118 3.35648 3.37189 3.37360 3.38386 Alpha virt. eigenvalues -- 3.39174 3.39865 3.40660 3.40958 3.44728 Alpha virt. eigenvalues -- 3.45626 3.46136 3.46845 3.47795 3.48916 Alpha virt. eigenvalues -- 3.50608 3.51492 3.51749 3.54364 3.55297 Alpha virt. eigenvalues -- 3.55801 3.56865 3.57823 3.58479 3.59256 Alpha virt. eigenvalues -- 3.60172 3.60676 3.60826 3.61735 3.62236 Alpha virt. eigenvalues -- 3.64199 3.64849 3.65515 3.66411 3.67575 Alpha virt. eigenvalues -- 3.68795 3.69939 3.70893 3.72098 3.73000 Alpha virt. eigenvalues -- 3.74202 3.74475 3.77544 3.78283 3.79199 Alpha virt. eigenvalues -- 3.80700 3.83236 3.84576 3.86326 3.87391 Alpha virt. eigenvalues -- 3.88319 3.90355 3.91814 3.92209 3.93993 Alpha virt. eigenvalues -- 3.96141 3.98649 3.98783 4.00179 4.02706 Alpha virt. eigenvalues -- 4.04117 4.04587 4.06794 4.11477 4.12581 Alpha virt. eigenvalues -- 4.13729 4.16045 4.17128 4.18784 4.18948 Alpha virt. eigenvalues -- 4.19617 4.21324 4.27441 4.32767 4.36660 Alpha virt. eigenvalues -- 4.44000 4.53807 4.55194 4.55999 4.68248 Alpha virt. eigenvalues -- 4.72452 4.82547 4.82676 4.86804 5.12796 Alpha virt. eigenvalues -- 5.16229 5.20101 5.28696 5.32009 5.53167 Alpha virt. eigenvalues -- 5.61495 6.00119 6.16242 6.83527 6.89148 Alpha virt. eigenvalues -- 6.98652 7.03007 7.05629 7.07754 7.24142 Alpha virt. eigenvalues -- 7.29214 7.42199 7.49656 23.75793 23.87540 Alpha virt. eigenvalues -- 24.01874 24.05216 24.08117 24.10984 24.12768 Alpha virt. eigenvalues -- 24.15734 24.16765 24.21276 24.24010 24.25454 Alpha virt. eigenvalues -- 24.27725 24.28168 24.34316 50.15908 50.17587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.925222 -0.550367 0.303715 -0.179518 -0.078857 -0.001761 2 C -0.550367 6.760186 -1.189447 -0.170812 -0.023021 -0.038653 3 C 0.303715 -1.189447 7.297007 0.849115 -0.655536 -0.606916 4 C -0.179518 -0.170812 0.849115 8.321104 -0.409808 -1.133080 5 C -0.078857 -0.023021 -0.655536 -0.409808 8.325144 0.890919 6 C -0.001761 -0.038653 -0.606916 -1.133080 0.890919 6.669045 7 C 0.006385 0.181976 -0.762451 -1.280205 -0.549588 0.817940 8 C 0.007460 0.724246 0.146891 -0.730122 -1.379462 -0.917797 9 H -0.003622 -0.008720 0.000171 0.005684 0.004720 0.028126 10 H 0.000308 -0.001680 0.005384 0.000680 -0.013158 -0.041387 11 C -0.002708 0.030098 -0.194510 0.250059 -0.240025 -0.302344 12 C -0.000863 -0.004290 0.055868 -0.089704 0.245663 0.259980 13 C -0.000594 0.001472 -0.008894 -0.144465 0.221557 0.031893 14 C 0.000146 -0.000352 0.012302 0.042986 -0.034458 -0.065878 15 C -0.001906 0.008886 0.054026 -0.173286 0.106526 0.500144 16 C 0.002759 -0.011109 -0.033126 0.358193 -0.295378 -1.017988 17 H -0.000023 -0.000044 -0.000552 -0.005302 -0.002264 0.020379 18 H 0.000000 -0.000001 -0.000046 -0.000094 0.000323 0.000350 19 O 0.000000 0.000003 0.000064 -0.000150 -0.000675 0.006980 20 C -0.000001 0.000013 0.000380 -0.000149 -0.000186 0.007532 21 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000037 22 H 0.000000 0.000000 -0.000004 -0.000004 -0.000126 -0.000333 23 H 0.000000 0.000000 0.000000 0.000011 0.000165 -0.000056 24 H 0.000000 -0.000002 0.000053 -0.000479 -0.000077 0.004218 25 H -0.000014 -0.000214 -0.001417 -0.002534 0.021982 0.001687 26 H -0.000043 0.000538 0.006753 -0.035878 0.416419 -0.037951 27 H 0.001461 -0.021679 -0.006080 0.387029 -0.029811 0.024972 28 O -0.007962 0.132948 0.056116 0.057419 0.056084 0.021436 29 H 0.431941 -0.070436 0.005892 -0.005086 -0.000022 0.000984 30 H 0.379555 -0.002448 -0.019477 0.008025 0.004121 0.002070 31 H 0.390515 -0.027766 0.018807 0.019566 0.001819 -0.001358 7 8 9 10 11 12 1 C 0.006385 0.007460 -0.003622 0.000308 -0.002708 -0.000863 2 C 0.181976 0.724246 -0.008720 -0.001680 0.030098 -0.004290 3 C -0.762451 0.146891 0.000171 0.005384 -0.194510 0.055868 4 C -1.280205 -0.730122 0.005684 0.000680 0.250059 -0.089704 5 C -0.549588 -1.379462 0.004720 -0.013158 -0.240025 0.245663 6 C 0.817940 -0.917797 0.028126 -0.041387 -0.302344 0.259980 7 C 7.642808 0.311828 -0.023097 0.386435 -0.315014 -0.073250 8 C 0.311828 8.200841 0.333496 -0.013179 0.013776 0.285212 9 H -0.023097 0.333496 0.537301 -0.004253 -0.003109 -0.000283 10 H 0.386435 -0.013179 -0.004253 0.522345 -0.002673 -0.018517 11 C -0.315014 0.013776 -0.003109 -0.002673 7.487025 -0.799027 12 C -0.073250 0.285212 -0.000283 -0.018517 -0.799027 9.711401 13 C -0.027484 -0.112157 0.000079 -0.001347 0.063753 -1.135657 14 C 0.031524 0.059685 -0.000096 0.000695 -1.013940 0.372913 15 C 0.104281 -0.253717 -0.000063 -0.009206 -0.678739 -1.019640 16 C 0.357677 0.131266 -0.000452 0.056322 0.658742 -1.767379 17 H 0.021718 -0.004609 0.000045 0.000630 -0.000415 0.006574 18 H -0.001152 -0.000336 0.000000 0.000047 0.040589 0.000070 19 O -0.000414 0.000169 0.000000 0.000001 -0.059359 0.052633 20 C -0.000744 -0.000025 -0.000001 -0.000046 -0.034032 0.057373 21 H -0.000009 0.000000 0.000000 0.000000 0.000852 -0.001139 22 H 0.000449 0.000006 0.000000 0.000000 0.003907 -0.001038 23 H -0.000331 -0.000006 0.000000 0.000000 -0.005176 -0.005728 24 H 0.000228 -0.000017 0.000000 0.000000 0.006337 -0.052645 25 H -0.005954 -0.005421 0.000001 0.000088 -0.010719 0.354022 26 H -0.008244 -0.005155 0.000089 -0.000355 -0.011547 0.035173 27 H -0.004461 -0.001930 -0.000300 0.000064 -0.001141 0.000062 28 O -0.013595 -0.141095 0.000450 0.000013 -0.001737 -0.000710 29 H 0.003820 0.015349 0.000308 -0.000001 -0.000031 0.000000 30 H 0.017473 -0.023720 -0.001727 0.000025 -0.000382 -0.000064 31 H -0.024962 -0.010582 -0.001562 -0.000015 0.000407 0.000014 13 14 15 16 17 18 1 C -0.000594 0.000146 -0.001906 0.002759 -0.000023 0.000000 2 C 0.001472 -0.000352 0.008886 -0.011109 -0.000044 -0.000001 3 C -0.008894 0.012302 0.054026 -0.033126 -0.000552 -0.000046 4 C -0.144465 0.042986 -0.173286 0.358193 -0.005302 -0.000094 5 C 0.221557 -0.034458 0.106526 -0.295378 -0.002264 0.000323 6 C 0.031893 -0.065878 0.500144 -1.017988 0.020379 0.000350 7 C -0.027484 0.031524 0.104281 0.357677 0.021718 -0.001152 8 C -0.112157 0.059685 -0.253717 0.131266 -0.004609 -0.000336 9 H 0.000079 -0.000096 -0.000063 -0.000452 0.000045 0.000000 10 H -0.001347 0.000695 -0.009206 0.056322 0.000630 0.000047 11 C 0.063753 -1.013940 -0.678739 0.658742 -0.000415 0.040589 12 C -1.135657 0.372913 -1.019640 -1.767379 0.006574 0.000070 13 C 9.847113 -0.046600 -1.110397 -1.015752 -0.010298 -0.009777 14 C -0.046600 6.547735 0.049228 -0.072944 -0.023121 -0.076649 15 C -1.110397 0.049228 10.252410 -2.725315 0.005414 0.413637 16 C -1.015752 -0.072944 -2.725315 12.225558 0.336864 -0.013574 17 H -0.010298 -0.023121 0.005414 0.336864 0.526529 -0.004739 18 H -0.009777 -0.076649 0.413637 -0.013574 -0.004739 0.537925 19 O -0.765489 0.441268 0.205333 -0.011747 -0.000342 -0.006154 20 C 0.055604 -0.032616 -0.116227 -0.145343 0.000143 -0.002466 21 H -0.001777 0.014134 0.008444 0.004637 -0.000002 0.000449 22 H 0.000935 -0.030650 0.002651 0.019497 0.000084 -0.002387 23 H 0.009574 -0.020155 0.008513 0.007074 -0.000001 -0.001759 24 H 0.355528 0.014144 0.047450 -0.023851 0.000079 -0.000261 25 H 0.012572 -0.009274 -0.007316 -0.002810 -0.000404 0.000085 26 H 0.003737 0.000044 -0.002246 -0.014896 0.000085 0.000001 27 H -0.000067 -0.000028 -0.000148 -0.000011 0.000001 0.000000 28 O -0.000069 -0.000002 -0.000068 0.000735 0.000000 0.000000 29 H 0.000001 0.000000 0.000001 -0.000004 0.000000 0.000000 30 H -0.000004 -0.000001 0.000091 0.000463 0.000000 0.000000 31 H 0.000006 0.000001 -0.000051 -0.000262 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.000003 0.000013 0.000000 0.000000 0.000000 -0.000002 3 C 0.000064 0.000380 0.000000 -0.000004 0.000000 0.000053 4 C -0.000150 -0.000149 0.000000 -0.000004 0.000011 -0.000479 5 C -0.000675 -0.000186 0.000002 -0.000126 0.000165 -0.000077 6 C 0.006980 0.007532 -0.000037 -0.000333 -0.000056 0.004218 7 C -0.000414 -0.000744 -0.000009 0.000449 -0.000331 0.000228 8 C 0.000169 -0.000025 0.000000 0.000006 -0.000006 -0.000017 9 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 -0.000046 0.000000 0.000000 0.000000 0.000000 11 C -0.059359 -0.034032 0.000852 0.003907 -0.005176 0.006337 12 C 0.052633 0.057373 -0.001139 -0.001038 -0.005728 -0.052645 13 C -0.765489 0.055604 -0.001777 0.000935 0.009574 0.355528 14 C 0.441268 -0.032616 0.014134 -0.030650 -0.020155 0.014144 15 C 0.205333 -0.116227 0.008444 0.002651 0.008513 0.047450 16 C -0.011747 -0.145343 0.004637 0.019497 0.007074 -0.023851 17 H -0.000342 0.000143 -0.000002 0.000084 -0.000001 0.000079 18 H -0.006154 -0.002466 0.000449 -0.002387 -0.001759 -0.000261 19 O 8.385505 0.165863 -0.058460 -0.034791 -0.035468 0.005537 20 C 0.165863 5.078189 0.409822 0.416521 0.418418 -0.000865 21 H -0.058460 0.409822 0.503001 -0.023587 -0.023720 -0.000044 22 H -0.034791 0.416521 -0.023587 0.534203 -0.046841 0.000089 23 H -0.035468 0.418418 -0.023720 -0.046841 0.532987 0.000080 24 H 0.005537 -0.000865 -0.000044 0.000089 0.000080 0.517037 25 H -0.000450 0.000006 0.000000 -0.000003 0.000000 -0.004970 26 H 0.000008 -0.000005 0.000000 0.000000 0.000000 0.000045 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000014 -0.000043 0.001461 -0.007962 0.431941 0.379555 2 C -0.000214 0.000538 -0.021679 0.132948 -0.070436 -0.002448 3 C -0.001417 0.006753 -0.006080 0.056116 0.005892 -0.019477 4 C -0.002534 -0.035878 0.387029 0.057419 -0.005086 0.008025 5 C 0.021982 0.416419 -0.029811 0.056084 -0.000022 0.004121 6 C 0.001687 -0.037951 0.024972 0.021436 0.000984 0.002070 7 C -0.005954 -0.008244 -0.004461 -0.013595 0.003820 0.017473 8 C -0.005421 -0.005155 -0.001930 -0.141095 0.015349 -0.023720 9 H 0.000001 0.000089 -0.000300 0.000450 0.000308 -0.001727 10 H 0.000088 -0.000355 0.000064 0.000013 -0.000001 0.000025 11 C -0.010719 -0.011547 -0.001141 -0.001737 -0.000031 -0.000382 12 C 0.354022 0.035173 0.000062 -0.000710 0.000000 -0.000064 13 C 0.012572 0.003737 -0.000067 -0.000069 0.000001 -0.000004 14 C -0.009274 0.000044 -0.000028 -0.000002 0.000000 -0.000001 15 C -0.007316 -0.002246 -0.000148 -0.000068 0.000001 0.000091 16 C -0.002810 -0.014896 -0.000011 0.000735 -0.000004 0.000463 17 H -0.000404 0.000085 0.000001 0.000000 0.000000 0.000000 18 H 0.000085 0.000001 0.000000 0.000000 0.000000 0.000000 19 O -0.000450 0.000008 0.000000 0.000000 0.000000 0.000000 20 C 0.000006 -0.000005 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.004970 0.000045 0.000000 0.000000 0.000000 0.000000 25 H 0.522604 0.000609 0.000044 -0.000001 0.000000 0.000000 26 H 0.000609 0.519976 -0.004008 0.000197 0.000000 -0.000001 27 H 0.000044 -0.004008 0.486714 0.004626 -0.000002 0.000018 28 O -0.000001 0.000197 0.004626 8.256145 0.001238 0.002127 29 H 0.000000 0.000000 -0.000002 0.001238 0.467078 -0.018781 30 H 0.000000 -0.000001 0.000018 0.002127 -0.018781 0.508163 31 H 0.000000 -0.000001 0.000014 0.002020 -0.018448 -0.032557 31 1 C 0.390515 2 C -0.027766 3 C 0.018807 4 C 0.019566 5 C 0.001819 6 C -0.001358 7 C -0.024962 8 C -0.010582 9 H -0.001562 10 H -0.000015 11 C 0.000407 12 C 0.000014 13 C 0.000006 14 C 0.000001 15 C -0.000051 16 C -0.000262 17 H 0.000000 18 H 0.000000 19 O 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H -0.000001 27 H 0.000014 28 O 0.002020 29 H -0.018448 30 H -0.032557 31 H 0.506194 Mulliken charges: 1 1 C -0.621227 2 C 0.280676 3 C 0.665912 4 C 0.060805 5 C -0.582991 6 C 0.876881 7 C -0.793588 8 C -0.630897 9 H 0.136814 10 H 0.132780 11 C 1.121083 12 C -0.467023 13 C -0.212998 14 C -0.160039 15 C 0.331291 16 C -1.007844 17 H 0.133571 18 H 0.125920 19 O -0.289864 20 C -0.277157 21 H 0.167433 22 H 0.161421 23 H 0.162420 24 H 0.132388 25 H 0.137802 26 H 0.136657 27 H 0.164658 28 O -0.426315 29 H 0.186199 30 H 0.177030 31 H 0.178203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079795 2 C 0.280676 3 C 0.665912 4 C 0.225464 5 C -0.446334 6 C 0.876881 7 C -0.660808 8 C -0.494083 11 C 1.121083 12 C -0.329221 13 C -0.080610 14 C -0.160039 15 C 0.457211 16 C -0.874273 19 O -0.289864 20 C 0.214117 28 O -0.426315 APT charges: 1 1 C -0.161917 2 C 1.152883 3 C -0.409132 4 C 0.041901 5 C -0.184216 6 C 0.292300 7 C -0.198911 8 C 0.053461 9 H 0.047987 10 H 0.051370 11 C -0.120013 12 C 0.037219 13 C -0.194893 14 C 0.727741 15 C -0.224401 16 C 0.047460 17 H 0.054521 18 H 0.056996 19 O -1.053774 20 C 0.510366 21 H 0.007083 22 H -0.018892 23 H -0.019571 24 H 0.061226 25 H 0.059030 26 H 0.052690 27 H 0.082950 28 O -0.835703 29 H 0.027394 30 H 0.028191 31 H 0.028655 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077676 2 C 1.152883 3 C -0.409132 4 C 0.124850 5 C -0.131527 6 C 0.292300 7 C -0.147541 8 C 0.101448 11 C -0.120013 12 C 0.096249 13 C -0.133667 14 C 0.727741 15 C -0.167405 16 C 0.101981 19 O -1.053774 20 C 0.478986 28 O -0.835703 Electronic spatial extent (au): = 6621.3885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3304 Y= -3.3130 Z= 0.2814 Tot= 4.7060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.6069 YY= -92.6551 ZZ= -103.4916 XY= 6.0892 XZ= -6.8510 YZ= 1.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6891 YY= 6.2628 ZZ= -4.5737 XY= 6.0892 XZ= -6.8510 YZ= 1.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 178.1014 YYY= 3.0480 ZZZ= -1.1835 XYY= 11.8382 XXY= -112.9165 XXZ= 6.8406 XZZ= -0.1902 YZZ= -0.1916 YYZ= 1.5214 XYZ= 7.3466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7750.5603 YYYY= -686.8788 ZZZZ= -207.0352 XXXY= 153.1637 XXXZ= -214.6484 YYYX= 3.1466 YYYZ= 4.0393 ZZZX= -1.2689 ZZZY= -0.9343 XXYY= -1430.8761 XXZZ= -1371.9687 YYZZ= -151.7574 XXYZ= 35.9038 YYXZ= 5.5098 ZZXY= -1.4796 N-N= 1.063833770789D+03 E-N=-3.827769291385D+03 KE= 7.276365047077D+02 Exact polarizability: 302.861 -3.138 164.859 0.397 0.200 108.785 Approx polarizability: 306.810 -6.382 240.244 3.754 0.589 155.015 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9023 0.0003 0.0006 0.0009 3.2211 17.2573 Low frequencies --- 37.9560 47.4240 61.9334 Diagonal vibrational polarizability: 35.2752359 13.1882028 44.4629849 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 37.6915 47.1416 61.9288 Red. masses -- 5.0823 3.5404 4.9367 Frc consts -- 0.0043 0.0046 0.0112 IR Inten -- 0.1707 1.4929 1.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.12 -0.01 0.10 0.28 0.07 -0.11 0.04 2 6 0.01 0.00 -0.12 0.00 0.01 0.01 0.01 -0.09 -0.04 3 6 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.01 0.04 4 6 0.02 0.00 0.03 0.01 -0.02 -0.07 -0.05 0.05 0.09 5 6 0.02 0.00 0.10 0.01 -0.03 -0.07 -0.05 0.12 0.10 6 6 0.00 0.00 0.16 0.00 -0.02 -0.05 0.00 0.13 0.05 7 6 -0.02 0.02 0.18 0.00 -0.02 -0.03 0.05 0.10 0.04 8 6 -0.02 0.02 0.10 0.00 0.00 -0.01 0.05 0.04 0.04 9 1 -0.04 0.03 0.10 -0.01 0.01 0.02 0.09 0.02 0.03 10 1 -0.04 0.02 0.23 0.00 -0.02 -0.03 0.09 0.12 0.02 11 6 0.00 -0.02 0.16 0.00 -0.02 -0.02 0.00 0.13 -0.02 12 6 0.02 -0.02 0.13 -0.02 -0.06 0.11 0.06 0.08 0.02 13 6 0.02 -0.02 0.05 -0.02 -0.06 0.15 0.06 0.00 0.00 14 6 0.00 -0.01 -0.01 -0.01 -0.01 0.05 0.00 -0.02 -0.05 15 6 -0.02 -0.02 0.05 0.01 0.04 -0.09 -0.06 0.05 -0.13 16 6 -0.02 -0.02 0.13 0.01 0.03 -0.12 -0.06 0.13 -0.11 17 1 -0.05 -0.02 0.16 0.03 0.06 -0.21 -0.11 0.18 -0.16 18 1 -0.04 -0.02 0.02 0.03 0.08 -0.17 -0.11 0.05 -0.19 19 8 0.01 0.01 -0.12 -0.01 0.00 0.09 0.01 -0.11 -0.02 20 6 -0.02 0.06 -0.30 0.01 0.07 -0.06 -0.06 -0.22 0.10 21 1 -0.01 0.09 -0.44 0.01 0.07 -0.02 -0.04 -0.34 0.22 22 1 0.11 0.02 -0.32 0.03 -0.01 -0.19 -0.24 -0.17 0.11 23 1 -0.17 0.11 -0.29 0.02 0.22 -0.09 0.04 -0.23 0.09 24 1 0.05 -0.01 0.01 -0.04 -0.09 0.25 0.11 -0.04 0.05 25 1 0.04 -0.02 0.15 -0.04 -0.11 0.18 0.11 0.09 0.08 26 1 0.04 -0.01 0.10 0.02 -0.03 -0.08 -0.08 0.15 0.12 27 1 0.04 -0.01 -0.04 0.01 -0.02 -0.08 -0.08 0.03 0.09 28 8 0.03 -0.03 -0.24 0.01 -0.03 -0.16 -0.05 -0.17 -0.16 29 1 -0.01 0.00 -0.22 -0.01 0.13 0.34 0.06 -0.18 0.02 30 1 0.04 -0.02 -0.06 -0.10 -0.02 0.39 0.12 -0.13 0.08 31 1 -0.10 0.06 -0.08 0.07 0.26 0.31 0.09 -0.05 0.05 4 5 6 A A A Frequencies -- 78.8881 95.1037 138.0588 Red. masses -- 3.8448 3.8429 5.3358 Frc consts -- 0.0141 0.0205 0.0599 IR Inten -- 2.5345 2.2559 0.2941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.13 0.06 -0.06 0.08 -0.05 0.02 -0.10 2 6 -0.01 0.02 -0.03 0.00 -0.04 0.02 -0.01 0.02 0.01 3 6 -0.01 -0.01 0.00 0.00 0.01 -0.05 -0.01 0.04 0.20 4 6 0.01 0.04 0.18 -0.03 0.04 -0.01 -0.01 0.03 0.20 5 6 0.01 0.02 0.20 -0.03 0.08 -0.02 -0.01 -0.01 0.09 6 6 0.00 -0.04 0.03 0.00 0.08 -0.06 0.00 -0.04 -0.04 7 6 -0.02 -0.08 -0.16 0.03 0.05 -0.12 -0.01 -0.02 0.05 8 6 -0.02 -0.07 -0.17 0.03 0.01 -0.11 -0.02 0.03 0.17 9 1 -0.02 -0.10 -0.31 0.06 -0.01 -0.15 -0.02 0.04 0.20 10 1 -0.03 -0.14 -0.29 0.05 0.05 -0.15 -0.01 -0.03 0.00 11 6 0.00 -0.03 0.03 0.00 0.07 -0.02 0.00 -0.05 -0.17 12 6 0.00 0.00 -0.05 0.03 0.08 -0.08 -0.03 -0.01 -0.21 13 6 -0.01 0.04 -0.10 0.03 0.02 -0.01 -0.03 0.00 -0.12 14 6 0.01 0.02 -0.04 0.01 -0.05 0.11 0.00 -0.03 0.01 15 6 0.01 -0.02 0.06 -0.02 -0.06 0.18 0.04 -0.03 -0.05 16 6 0.01 -0.05 0.09 -0.02 0.00 0.11 0.03 -0.04 -0.13 17 1 0.03 -0.08 0.15 -0.04 -0.01 0.16 0.06 -0.06 -0.13 18 1 0.02 -0.04 0.11 -0.05 -0.12 0.29 0.07 -0.03 0.01 19 8 0.00 0.06 -0.09 0.01 -0.11 0.15 -0.01 -0.05 0.24 20 6 0.02 0.00 0.07 -0.03 0.00 -0.21 0.08 0.12 -0.02 21 1 0.01 0.03 0.05 -0.01 0.03 -0.37 0.05 0.16 0.07 22 1 0.01 0.09 0.20 0.15 -0.12 -0.32 0.14 -0.05 -0.26 23 1 0.04 -0.15 0.10 -0.25 0.19 -0.21 0.10 0.38 -0.08 24 1 -0.01 0.07 -0.17 0.05 0.03 -0.07 -0.06 0.02 -0.12 25 1 -0.01 0.02 -0.09 0.05 0.14 -0.18 -0.05 0.00 -0.28 26 1 0.01 0.06 0.34 -0.06 0.11 0.02 -0.01 -0.02 0.06 27 1 0.02 0.08 0.30 -0.06 0.04 0.04 0.00 0.05 0.24 28 8 0.02 -0.01 -0.15 -0.05 -0.06 0.04 0.03 0.00 -0.14 29 1 -0.03 0.13 0.23 0.05 -0.09 0.16 -0.04 0.01 -0.25 30 1 -0.15 0.03 0.14 0.02 -0.05 0.05 0.05 0.03 -0.07 31 1 0.06 0.12 0.12 0.15 -0.06 0.05 -0.19 0.00 -0.07 7 8 9 A A A Frequencies -- 189.1222 192.7485 217.1878 Red. masses -- 1.9504 1.4845 5.1969 Frc consts -- 0.0411 0.0325 0.1444 IR Inten -- 2.4692 2.1493 0.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.04 0.04 0.00 -0.23 0.01 0.01 2 6 -0.01 0.02 0.02 0.02 0.00 0.00 -0.17 -0.02 -0.02 3 6 -0.01 0.09 0.05 0.01 -0.05 -0.01 -0.13 -0.04 -0.08 4 6 0.00 0.07 0.01 0.00 -0.05 -0.02 -0.10 -0.05 -0.05 5 6 0.01 0.03 -0.03 0.00 -0.03 0.01 -0.08 -0.01 0.03 6 6 0.00 0.01 -0.04 0.00 -0.01 0.04 -0.02 0.03 0.07 7 6 -0.03 0.04 -0.01 0.02 -0.02 0.03 -0.07 0.04 0.04 8 6 -0.03 0.08 0.04 0.02 -0.05 0.00 -0.08 0.00 -0.03 9 1 -0.03 0.09 0.05 0.02 -0.06 -0.02 -0.05 -0.02 -0.04 10 1 -0.05 0.02 -0.02 0.03 -0.01 0.05 -0.09 0.03 0.07 11 6 0.00 -0.04 -0.03 0.00 0.02 0.02 0.04 0.03 0.05 12 6 -0.01 -0.06 0.02 0.00 0.04 -0.02 0.13 0.01 0.00 13 6 -0.01 -0.06 0.04 0.00 0.05 -0.03 0.15 -0.02 -0.04 14 6 0.00 -0.03 0.00 -0.01 0.03 -0.01 0.15 -0.03 -0.03 15 6 0.01 -0.05 0.02 -0.01 0.04 -0.02 0.09 0.01 -0.04 16 6 0.01 -0.05 0.00 -0.01 0.03 0.00 0.07 0.04 0.01 17 1 0.01 -0.05 0.00 -0.01 0.04 0.00 0.06 0.04 0.02 18 1 0.02 -0.05 0.03 -0.02 0.04 -0.04 0.05 0.00 -0.08 19 8 0.00 0.03 -0.06 -0.01 -0.03 0.05 0.16 -0.04 0.02 20 6 0.06 0.05 0.03 -0.05 -0.03 -0.02 0.25 0.02 0.01 21 1 0.04 0.14 -0.04 -0.04 -0.11 0.05 0.22 0.05 0.17 22 1 0.14 0.09 0.13 -0.13 -0.08 -0.11 0.21 -0.04 -0.10 23 1 0.04 -0.08 0.05 -0.02 0.08 -0.05 0.38 0.12 -0.03 24 1 -0.02 -0.06 0.06 0.00 0.05 -0.05 0.15 -0.02 -0.05 25 1 -0.01 -0.07 0.04 0.00 0.05 -0.03 0.19 0.05 0.01 26 1 0.03 0.01 -0.06 -0.01 -0.03 0.00 -0.12 0.02 0.05 27 1 0.02 0.08 0.01 -0.01 -0.07 -0.03 -0.08 -0.04 -0.08 28 8 -0.09 -0.05 -0.04 0.07 0.03 -0.01 -0.18 -0.01 0.03 29 1 0.06 0.00 0.44 -0.05 0.22 0.46 -0.22 0.10 0.09 30 1 -0.19 0.15 -0.38 -0.43 0.20 -0.37 -0.34 0.00 -0.02 31 1 0.45 -0.39 -0.20 0.32 -0.32 -0.20 -0.17 -0.02 -0.01 10 11 12 A A A Frequencies -- 233.7330 266.9032 281.5953 Red. masses -- 2.3480 2.2152 2.1874 Frc consts -- 0.0756 0.0930 0.1022 IR Inten -- 4.2911 0.5794 0.5854 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.03 0.02 0.01 0.02 -0.04 0.01 -0.01 2 6 0.02 0.02 -0.04 0.04 -0.02 -0.04 0.03 -0.03 0.02 3 6 0.01 0.05 -0.10 0.03 -0.05 -0.09 0.02 -0.04 0.03 4 6 0.05 0.04 -0.05 -0.01 -0.01 -0.03 -0.04 -0.02 0.01 5 6 0.05 0.00 0.06 -0.01 0.04 0.07 -0.04 0.05 -0.03 6 6 0.00 -0.02 0.10 -0.01 0.05 0.07 -0.01 0.07 -0.05 7 6 -0.04 -0.01 0.06 0.02 0.03 0.07 0.05 0.05 -0.03 8 6 -0.04 0.04 -0.06 0.03 -0.03 -0.03 0.06 -0.03 0.01 9 1 -0.07 0.05 -0.09 0.03 -0.03 -0.05 0.09 -0.04 0.02 10 1 -0.08 -0.02 0.09 0.04 0.06 0.11 0.11 0.08 -0.04 11 6 -0.01 -0.05 0.08 -0.03 0.02 0.00 -0.02 0.04 -0.02 12 6 -0.02 -0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 0.02 13 6 -0.02 0.01 -0.10 -0.01 -0.05 -0.04 0.00 -0.07 0.04 14 6 -0.03 -0.01 -0.06 -0.05 -0.08 -0.03 -0.04 -0.07 0.00 15 6 -0.02 -0.01 -0.07 -0.07 -0.06 -0.06 -0.06 -0.08 0.05 16 6 -0.02 -0.04 0.03 -0.08 0.01 -0.06 -0.06 -0.02 0.05 17 1 -0.04 -0.04 0.05 -0.12 0.04 -0.07 -0.11 0.00 0.07 18 1 -0.02 0.02 -0.13 -0.08 -0.08 -0.03 -0.08 -0.09 0.03 19 8 -0.04 -0.02 0.07 -0.06 -0.03 0.04 -0.04 0.02 -0.09 20 6 0.02 0.05 0.01 0.10 0.09 0.05 0.08 0.07 0.01 21 1 0.00 -0.08 0.45 0.06 0.42 -0.34 0.04 -0.01 0.53 22 1 -0.24 -0.11 -0.32 0.52 0.17 0.32 -0.20 -0.05 -0.27 23 1 0.34 0.37 -0.11 -0.15 -0.21 0.15 0.52 0.31 -0.11 24 1 -0.01 0.03 -0.15 0.04 -0.08 -0.05 0.04 -0.10 0.05 25 1 -0.02 -0.01 -0.03 0.03 0.02 0.00 0.03 0.03 0.01 26 1 0.10 -0.02 0.09 -0.02 0.06 0.10 -0.09 0.08 -0.04 27 1 0.09 0.06 -0.07 -0.03 -0.03 -0.04 -0.10 -0.05 0.03 28 8 -0.06 -0.01 0.04 0.06 0.02 0.03 0.09 0.00 -0.01 29 1 0.12 -0.13 0.07 0.02 0.04 0.08 -0.03 0.08 -0.03 30 1 0.18 -0.04 0.07 -0.04 -0.02 0.03 -0.08 0.01 -0.02 31 1 0.20 0.05 0.04 0.07 0.04 0.01 -0.08 -0.02 -0.01 13 14 15 A A A Frequencies -- 355.8823 393.3044 421.7081 Red. masses -- 4.4509 3.9932 2.9359 Frc consts -- 0.3321 0.3639 0.3076 IR Inten -- 1.2318 1.6471 0.4040 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 0.24 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.05 0.12 0.00 0.09 -0.05 0.00 0.00 -0.01 3 6 0.00 0.06 0.21 -0.06 -0.06 -0.01 0.00 0.01 0.01 4 6 0.00 -0.02 -0.01 -0.10 -0.07 0.02 0.01 0.06 0.19 5 6 0.00 -0.08 -0.16 -0.12 -0.07 0.04 0.02 -0.07 -0.19 6 6 -0.03 -0.04 -0.01 -0.10 -0.06 0.00 0.01 -0.01 0.00 7 6 -0.03 -0.09 -0.18 -0.09 -0.08 0.04 0.00 0.04 0.18 8 6 -0.02 -0.03 -0.01 -0.10 -0.08 0.03 0.00 -0.05 -0.18 9 1 -0.03 -0.03 -0.05 -0.08 -0.08 0.05 0.00 -0.12 -0.43 10 1 -0.03 -0.14 -0.31 -0.09 -0.07 0.04 -0.01 0.10 0.37 11 6 -0.03 0.05 0.20 -0.07 0.07 -0.08 0.00 0.01 0.00 12 6 0.02 0.07 0.13 -0.02 0.05 -0.07 0.00 0.04 -0.07 13 6 0.03 0.05 -0.11 0.00 -0.01 0.08 0.00 -0.03 0.07 14 6 -0.02 -0.01 -0.10 0.05 0.00 0.08 -0.01 0.00 0.00 15 6 -0.08 0.04 -0.09 -0.01 0.05 0.07 -0.01 0.03 -0.07 16 6 -0.08 0.08 0.10 -0.02 0.09 -0.03 -0.01 -0.02 0.06 17 1 -0.15 0.11 0.10 0.02 0.07 -0.04 -0.02 -0.04 0.14 18 1 -0.13 0.02 -0.14 -0.03 0.03 0.06 -0.01 0.06 -0.15 19 8 -0.01 -0.10 0.06 0.08 -0.02 -0.07 -0.01 -0.01 0.00 20 6 0.12 0.01 0.02 0.11 -0.05 -0.03 0.01 0.00 0.00 21 1 0.08 0.21 -0.09 0.10 -0.04 0.06 0.00 0.03 -0.02 22 1 0.33 -0.01 0.07 0.07 -0.05 -0.04 0.03 0.01 0.02 23 1 0.06 -0.05 0.04 0.19 -0.04 -0.04 0.00 -0.02 0.01 24 1 0.11 0.04 -0.20 -0.04 0.00 0.13 0.01 -0.06 0.14 25 1 0.08 0.09 0.17 0.02 0.10 -0.12 0.00 0.08 -0.15 26 1 0.03 -0.13 -0.28 -0.12 -0.06 0.06 0.03 -0.14 -0.41 27 1 0.00 -0.04 -0.08 -0.12 -0.08 0.04 0.01 0.13 0.41 28 8 0.02 0.00 -0.07 0.06 0.13 -0.03 -0.01 -0.01 0.00 29 1 0.05 -0.10 -0.16 0.18 -0.32 0.11 0.00 0.01 0.00 30 1 0.21 0.09 -0.08 0.43 0.07 0.01 -0.02 -0.02 0.02 31 1 -0.05 -0.10 -0.02 0.44 0.11 -0.01 0.00 0.03 0.01 16 17 18 A A A Frequencies -- 430.0259 437.4174 469.0699 Red. masses -- 3.1437 4.9453 4.1477 Frc consts -- 0.3425 0.5575 0.5377 IR Inten -- 4.3879 5.5895 0.4711 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.03 -0.01 -0.09 -0.04 0.01 2 6 0.01 -0.01 -0.02 -0.04 0.05 0.01 0.13 -0.12 0.02 3 6 -0.01 -0.02 -0.01 0.02 0.04 0.01 0.07 0.10 -0.04 4 6 -0.05 0.03 0.08 0.14 -0.02 0.01 0.05 0.14 -0.04 5 6 -0.04 0.02 -0.08 0.14 -0.15 0.02 0.04 0.02 0.01 6 6 -0.03 0.03 -0.03 0.09 -0.12 0.06 -0.08 -0.07 0.01 7 6 -0.02 0.05 0.08 0.04 -0.12 0.03 -0.08 -0.05 0.02 8 6 -0.01 -0.03 -0.06 0.02 0.00 -0.02 -0.07 0.08 -0.01 9 1 0.01 -0.06 -0.13 -0.03 0.01 -0.08 -0.22 0.16 -0.02 10 1 0.02 0.11 0.17 -0.03 -0.17 0.02 -0.13 -0.08 0.03 11 6 -0.02 -0.04 0.00 0.05 0.14 -0.05 -0.10 -0.01 -0.02 12 6 -0.02 -0.12 0.20 0.04 0.15 0.00 -0.10 0.01 -0.04 13 6 -0.01 0.07 -0.19 0.03 0.03 0.01 -0.08 0.06 0.04 14 6 0.02 0.03 -0.03 -0.07 -0.10 0.12 0.01 0.06 0.07 15 6 0.02 -0.05 0.17 -0.06 -0.10 0.16 -0.05 0.11 0.07 16 6 0.01 0.04 -0.15 -0.04 0.16 -0.19 -0.04 0.05 -0.02 17 1 0.05 0.10 -0.34 -0.15 0.30 -0.37 0.03 0.03 -0.07 18 1 0.03 -0.12 0.36 -0.08 -0.14 0.21 -0.01 0.13 0.05 19 8 0.03 0.00 0.02 -0.09 0.00 -0.10 0.06 -0.09 -0.06 20 6 0.01 -0.02 -0.01 0.00 0.04 0.00 0.17 -0.08 -0.03 21 1 0.02 -0.06 0.04 -0.03 0.09 0.16 0.13 0.03 0.03 22 1 -0.03 -0.03 -0.05 -0.03 0.02 -0.04 0.23 -0.10 -0.04 23 1 0.02 0.04 -0.02 0.16 0.05 -0.03 0.26 -0.10 -0.05 24 1 -0.04 0.16 -0.35 0.16 0.01 -0.13 -0.19 0.13 0.05 25 1 -0.03 -0.23 0.43 0.07 0.16 0.01 -0.12 0.01 -0.08 26 1 -0.05 0.00 -0.15 0.21 -0.20 -0.02 0.17 -0.05 0.04 27 1 -0.08 0.04 0.19 0.25 0.04 -0.03 0.09 0.17 -0.04 28 8 0.05 0.02 0.00 -0.17 -0.03 0.00 0.13 -0.12 0.04 29 1 0.02 -0.03 0.03 -0.03 0.06 -0.04 -0.03 0.29 -0.07 30 1 0.02 -0.02 0.02 -0.04 0.04 -0.02 -0.32 -0.13 0.03 31 1 0.06 0.03 0.01 -0.07 0.01 -0.01 -0.28 -0.11 0.04 19 20 21 A A A Frequencies -- 500.3488 531.1136 557.0588 Red. masses -- 3.7688 3.7191 2.3358 Frc consts -- 0.5559 0.6181 0.4271 IR Inten -- 12.3169 5.9861 11.8195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.01 0.05 -0.01 0.00 -0.01 -0.01 2 6 0.04 -0.01 0.14 -0.05 0.09 0.10 -0.01 -0.02 -0.10 3 6 -0.02 0.06 0.10 0.01 -0.04 0.08 -0.01 -0.03 -0.02 4 6 -0.04 0.03 -0.11 0.02 -0.09 -0.06 0.00 0.00 0.07 5 6 -0.05 0.03 -0.01 0.02 0.06 0.02 0.00 0.02 -0.05 6 6 -0.05 0.05 0.19 0.04 0.11 0.13 0.01 0.01 -0.08 7 6 -0.08 0.02 0.01 0.10 0.07 0.02 0.01 0.03 -0.05 8 6 -0.07 0.00 -0.12 0.10 -0.07 -0.08 0.01 0.01 0.07 9 1 -0.10 -0.05 -0.35 0.20 -0.17 -0.24 0.04 0.03 0.19 10 1 -0.09 -0.04 -0.15 0.18 0.08 -0.10 0.03 0.07 0.01 11 6 -0.01 -0.04 0.06 0.00 -0.10 0.00 0.01 -0.08 0.18 12 6 0.06 -0.02 -0.09 -0.09 -0.07 -0.05 -0.01 0.00 -0.01 13 6 0.05 -0.08 -0.01 -0.09 0.10 0.04 -0.01 0.02 -0.02 14 6 0.06 -0.10 0.13 -0.05 0.08 0.09 -0.01 -0.07 0.19 15 6 0.04 -0.06 0.01 -0.02 0.09 0.03 0.00 0.02 -0.03 16 6 0.01 0.02 -0.10 0.00 -0.09 -0.05 0.01 0.00 -0.02 17 1 0.03 0.09 -0.28 0.09 -0.11 -0.14 0.01 0.14 -0.35 18 1 -0.02 -0.03 -0.16 0.12 0.19 -0.01 0.02 0.19 -0.42 19 8 0.04 0.13 -0.01 -0.02 -0.10 -0.05 -0.01 0.00 -0.04 20 6 -0.10 0.04 0.01 0.10 -0.06 -0.03 0.01 0.00 -0.01 21 1 -0.04 -0.14 -0.03 0.05 0.09 0.04 0.00 0.02 -0.01 22 1 -0.24 0.09 0.03 0.20 -0.08 -0.03 0.01 0.02 0.02 23 1 -0.18 0.05 0.02 0.21 -0.09 -0.04 0.03 -0.04 0.00 24 1 0.06 -0.02 -0.18 -0.22 0.19 -0.01 0.00 0.19 -0.42 25 1 0.11 0.08 -0.27 -0.22 -0.12 -0.14 -0.02 0.14 -0.36 26 1 -0.02 -0.04 -0.17 -0.05 0.06 -0.12 -0.04 0.06 0.02 27 1 -0.05 -0.04 -0.30 -0.03 -0.17 -0.22 -0.02 0.02 0.17 28 8 0.12 -0.02 -0.04 -0.11 0.01 -0.05 0.00 0.02 0.03 29 1 0.01 -0.04 -0.14 0.00 -0.07 -0.12 -0.01 0.00 0.12 30 1 0.09 0.06 -0.08 0.19 0.19 -0.11 -0.08 -0.10 0.08 31 1 -0.16 -0.21 0.00 -0.05 -0.08 -0.04 0.12 0.14 0.01 22 23 24 A A A Frequencies -- 592.7192 605.0878 644.3489 Red. masses -- 5.1308 2.1908 6.5677 Frc consts -- 1.0620 0.4726 1.6066 IR Inten -- 1.5681 12.5962 4.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.07 0.00 0.01 0.03 0.04 0.05 -0.01 2 6 0.13 0.05 -0.02 0.00 0.06 0.21 0.07 0.00 0.02 3 6 0.13 -0.04 0.01 0.00 -0.04 -0.15 0.02 -0.09 -0.01 4 6 0.02 0.01 0.00 0.00 0.00 -0.01 0.17 -0.13 0.06 5 6 0.00 0.07 -0.03 0.00 0.00 0.03 0.16 0.13 -0.05 6 6 -0.11 0.02 -0.01 0.00 -0.04 -0.12 -0.03 0.06 -0.05 7 6 0.06 -0.08 0.01 -0.01 0.01 0.04 -0.24 0.10 -0.05 8 6 0.07 -0.12 0.05 0.00 -0.01 -0.03 -0.23 -0.17 0.06 9 1 0.02 -0.10 0.05 -0.02 0.07 0.23 -0.18 -0.17 0.14 10 1 0.19 0.01 0.01 -0.01 0.11 0.34 -0.17 0.16 -0.01 11 6 -0.15 0.02 0.02 0.00 0.00 0.03 0.02 -0.05 -0.04 12 6 -0.07 -0.06 -0.02 -0.01 0.02 0.02 0.23 -0.09 -0.05 13 6 -0.05 -0.15 -0.06 -0.01 -0.01 -0.02 0.22 0.13 0.07 14 6 0.11 -0.04 0.00 0.00 -0.02 0.02 -0.01 0.07 0.00 15 6 -0.04 0.01 0.00 0.01 -0.01 -0.02 -0.16 0.09 0.05 16 6 -0.08 0.08 0.04 0.01 0.02 0.02 -0.15 -0.11 -0.06 17 1 -0.05 0.08 -0.01 -0.01 0.06 -0.04 -0.11 -0.15 -0.03 18 1 -0.22 -0.07 -0.09 0.00 0.02 -0.10 -0.07 0.11 0.14 19 8 0.17 0.12 0.05 0.00 0.00 0.00 -0.03 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 21 1 0.08 -0.24 -0.10 0.00 0.00 -0.01 -0.04 0.07 0.03 22 1 -0.16 0.04 0.01 0.00 0.00 0.00 -0.02 0.04 0.01 23 1 -0.16 0.03 0.02 0.00 -0.01 0.00 -0.02 0.05 0.02 24 1 -0.13 -0.10 -0.07 0.01 0.02 -0.10 0.20 0.11 0.14 25 1 0.06 0.02 -0.01 0.01 0.06 -0.04 0.19 -0.12 -0.03 26 1 0.05 0.04 -0.01 -0.01 0.10 0.33 0.09 0.18 0.00 27 1 -0.11 -0.06 0.03 0.00 0.08 0.26 0.07 -0.16 0.14 28 8 -0.20 -0.12 0.04 0.00 -0.02 -0.06 -0.02 -0.06 0.01 29 1 0.13 0.51 -0.14 0.01 -0.07 -0.25 0.07 0.19 -0.08 30 1 -0.10 0.15 -0.05 0.25 0.30 -0.23 -0.03 0.04 -0.04 31 1 -0.07 0.17 -0.04 -0.25 -0.38 -0.03 -0.08 -0.02 0.00 25 26 27 A A A Frequencies -- 652.6308 660.2450 746.0830 Red. masses -- 5.4288 5.2267 3.4555 Frc consts -- 1.3624 1.3424 1.1333 IR Inten -- 15.6599 30.2599 1.4832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.04 0.09 0.14 -0.04 0.00 0.01 0.01 2 6 -0.12 0.01 -0.01 0.14 -0.02 0.00 0.00 0.00 0.02 3 6 -0.02 -0.05 0.04 0.01 -0.03 0.05 0.00 -0.04 -0.12 4 6 0.24 -0.12 0.03 -0.02 -0.05 0.00 -0.03 0.02 0.07 5 6 0.24 0.12 -0.01 -0.03 0.07 0.00 -0.01 -0.02 -0.09 6 6 0.03 0.06 -0.01 -0.02 0.04 0.00 0.00 0.04 0.12 7 6 -0.09 0.13 -0.03 -0.15 0.07 0.00 0.02 -0.01 -0.09 8 6 -0.09 -0.08 0.01 -0.15 -0.10 0.01 0.02 0.03 0.07 9 1 0.03 -0.15 -0.01 -0.14 -0.12 -0.09 0.03 0.08 0.26 10 1 -0.02 0.16 -0.06 -0.12 0.06 -0.07 0.03 -0.01 -0.12 11 6 -0.07 0.05 0.01 0.09 0.03 0.02 0.00 -0.09 0.22 12 6 -0.18 0.06 -0.01 -0.08 0.14 0.05 -0.01 0.04 -0.13 13 6 -0.17 -0.14 -0.05 -0.08 0.00 0.00 -0.02 -0.04 0.09 14 6 0.05 -0.04 -0.04 -0.07 -0.03 -0.02 0.00 0.08 -0.19 15 6 0.04 -0.04 0.00 0.24 -0.11 -0.04 0.02 -0.05 0.10 16 6 0.02 0.12 0.03 0.26 0.07 0.02 0.01 0.03 -0.13 17 1 -0.03 0.14 0.06 0.21 0.08 0.05 0.02 0.09 -0.28 18 1 -0.11 -0.15 0.03 0.31 -0.09 0.00 0.03 -0.16 0.41 19 8 0.10 0.05 0.02 -0.14 -0.10 -0.04 0.00 -0.01 0.02 20 6 0.04 -0.04 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 21 1 0.08 -0.16 -0.06 -0.08 0.17 0.07 0.00 0.00 0.01 22 1 -0.04 -0.02 -0.01 0.11 -0.05 -0.01 0.01 -0.02 -0.02 23 1 -0.04 -0.01 -0.01 0.11 -0.04 -0.02 0.00 0.02 0.00 24 1 -0.20 -0.16 0.04 0.05 -0.07 -0.01 -0.04 -0.17 0.44 25 1 -0.11 0.08 0.06 -0.10 0.14 0.04 -0.02 0.08 -0.24 26 1 0.19 0.13 -0.06 -0.10 0.10 -0.06 -0.04 -0.01 -0.12 27 1 0.25 -0.13 -0.02 -0.12 -0.14 -0.07 -0.04 0.07 0.26 28 8 0.03 0.10 -0.03 -0.03 -0.11 0.04 0.00 0.00 -0.01 29 1 -0.14 -0.40 0.13 0.15 0.43 -0.11 0.00 0.00 -0.04 30 1 0.04 -0.13 0.05 -0.09 0.06 -0.02 0.05 0.07 -0.05 31 1 0.05 -0.10 0.03 -0.05 0.12 -0.02 -0.04 -0.06 -0.01 28 29 30 A A A Frequencies -- 769.3589 779.4790 830.3334 Red. masses -- 3.2600 5.3967 1.2843 Frc consts -- 1.1369 1.9319 0.5217 IR Inten -- 0.6537 0.4789 11.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.09 -0.13 0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.03 -0.06 0.06 -0.02 0.00 0.00 0.00 3 6 0.00 -0.06 -0.20 0.15 0.00 -0.01 0.00 0.00 0.02 4 6 0.01 0.02 0.12 0.01 0.20 -0.05 0.00 0.00 -0.01 5 6 0.01 -0.03 -0.09 0.03 0.22 -0.07 0.00 0.00 -0.01 6 6 0.00 0.07 0.22 -0.18 0.00 0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.09 0.05 -0.22 0.06 0.00 0.00 -0.01 8 6 -0.01 0.04 0.12 0.03 -0.20 0.07 0.01 -0.01 -0.01 9 1 0.00 0.05 0.18 -0.15 -0.12 0.04 0.01 0.02 0.06 10 1 -0.02 -0.14 -0.46 0.28 -0.11 -0.02 0.00 0.03 0.09 11 6 0.01 0.06 -0.14 -0.08 -0.01 -0.01 0.00 -0.01 0.03 12 6 -0.02 -0.02 0.05 0.09 -0.06 -0.03 0.00 -0.02 0.04 13 6 -0.02 0.02 -0.06 0.08 -0.01 -0.01 0.00 -0.02 0.05 14 6 0.00 -0.05 0.13 0.00 0.00 0.00 0.00 -0.02 0.04 15 6 0.01 0.01 -0.07 0.10 0.04 0.02 0.00 0.04 -0.10 16 6 0.01 -0.02 0.04 0.11 0.08 0.04 0.00 0.03 -0.07 17 1 0.02 -0.13 0.28 0.25 0.02 0.00 -0.01 -0.19 0.44 18 1 0.02 0.03 -0.09 0.12 0.07 0.00 0.01 -0.27 0.67 19 8 0.00 0.01 -0.02 -0.12 -0.08 -0.03 0.00 0.01 -0.01 20 6 0.00 0.00 0.00 -0.06 0.04 0.02 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.12 0.21 0.08 0.00 -0.02 0.03 22 1 -0.01 0.00 0.00 0.05 0.01 0.01 -0.01 -0.01 -0.01 23 1 0.01 -0.01 0.00 0.05 0.01 0.00 0.01 0.01 0.00 24 1 -0.02 0.06 -0.15 0.08 -0.02 0.01 0.01 0.14 -0.34 25 1 -0.04 -0.11 0.24 0.18 -0.02 0.02 0.00 0.11 -0.26 26 1 0.02 -0.13 -0.42 0.26 0.10 -0.06 0.00 0.03 0.06 27 1 0.01 0.05 0.22 -0.19 0.09 -0.02 -0.01 0.01 0.03 28 8 0.00 -0.01 -0.01 -0.05 0.09 -0.03 0.00 0.00 0.00 29 1 0.01 -0.01 -0.09 -0.14 -0.34 0.09 0.00 0.00 0.01 30 1 0.09 0.13 -0.09 0.01 -0.09 0.03 -0.01 -0.02 0.01 31 1 -0.09 -0.15 0.00 -0.01 -0.11 0.02 0.01 0.02 0.00 31 32 33 A A A Frequencies -- 840.2785 850.0130 869.9804 Red. masses -- 5.5411 1.5466 1.3998 Frc consts -- 2.3051 0.6584 0.6242 IR Inten -- 5.5833 76.0321 4.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 2 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.01 0.00 -0.01 -0.05 0.00 0.01 0.02 4 6 -0.04 0.12 -0.03 0.01 0.01 0.02 0.01 0.00 0.04 5 6 -0.01 0.11 -0.02 0.00 0.00 0.03 0.00 0.01 0.04 6 6 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.00 0.02 0.06 7 6 0.00 -0.12 0.01 0.00 0.01 0.06 0.00 -0.03 -0.08 8 6 -0.03 -0.13 0.02 -0.01 0.01 0.06 0.00 -0.02 -0.08 9 1 -0.15 -0.04 0.13 -0.01 -0.11 -0.35 -0.02 0.18 0.56 10 1 0.06 -0.04 0.15 0.01 -0.13 -0.39 -0.02 0.16 0.51 11 6 0.12 0.00 0.00 0.00 0.02 -0.04 -0.01 0.02 -0.06 12 6 -0.08 0.24 0.09 0.00 -0.02 0.07 0.00 -0.03 0.03 13 6 -0.02 0.20 0.08 0.00 -0.03 0.10 0.00 -0.03 0.04 14 6 -0.07 0.00 0.00 0.00 0.04 -0.11 0.00 0.02 -0.05 15 6 0.00 -0.23 -0.09 -0.01 -0.02 0.04 0.01 -0.01 0.04 16 6 -0.08 -0.25 -0.10 -0.01 -0.01 0.02 0.01 0.00 0.02 17 1 -0.33 -0.14 -0.07 0.00 0.06 -0.14 0.02 0.03 -0.05 18 1 0.13 -0.16 -0.09 -0.02 0.04 -0.12 0.01 0.08 -0.18 19 8 0.15 0.10 0.04 0.01 0.00 0.02 -0.01 -0.01 0.01 20 6 0.08 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.16 -0.30 -0.12 0.01 -0.01 -0.02 -0.01 0.02 0.00 22 1 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.06 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.17 0.10 0.07 0.04 0.20 -0.49 -0.01 0.10 -0.26 25 1 -0.29 0.12 0.08 -0.01 0.21 -0.46 0.00 0.06 -0.18 26 1 0.05 0.06 -0.09 0.00 -0.06 -0.17 0.00 -0.11 -0.33 27 1 -0.17 0.03 -0.06 0.01 -0.03 -0.11 0.02 -0.07 -0.21 28 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.04 -0.09 0.03 0.00 -0.02 -0.05 0.00 0.02 0.03 30 1 -0.02 -0.05 0.02 0.04 0.05 -0.04 -0.02 -0.03 0.02 31 1 -0.01 -0.03 0.01 -0.05 -0.08 0.00 0.02 0.03 0.00 34 35 36 A A A Frequencies -- 887.8932 965.2877 970.1525 Red. masses -- 1.5210 1.4196 2.0083 Frc consts -- 0.7065 0.7793 1.1137 IR Inten -- 10.8739 4.5897 33.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 0.04 -0.01 -0.06 0.17 -0.05 2 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.10 -0.12 0.04 3 6 0.00 -0.02 -0.05 -0.01 -0.01 0.00 -0.04 -0.02 0.01 4 6 -0.01 0.02 0.08 0.00 0.01 0.00 0.01 0.04 -0.02 5 6 0.00 0.04 0.11 0.01 0.02 0.00 0.05 0.05 -0.01 6 6 0.00 -0.03 -0.10 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 8 6 0.01 0.01 0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 9 1 0.01 -0.02 -0.08 0.03 -0.04 -0.11 0.03 0.00 0.04 10 1 0.00 0.00 -0.01 -0.02 0.01 0.06 -0.01 -0.05 0.00 11 6 0.00 -0.03 0.06 0.00 -0.02 0.04 -0.01 0.01 -0.02 12 6 0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 0.01 0.00 13 6 0.01 0.02 -0.04 0.00 -0.01 0.03 0.00 0.01 0.01 14 6 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 15 6 -0.01 0.02 -0.03 0.00 -0.04 0.09 0.00 0.01 -0.03 16 6 0.00 0.01 0.00 0.00 0.05 -0.12 0.00 -0.02 0.04 17 1 -0.01 0.01 0.01 -0.02 -0.30 0.70 0.00 0.11 -0.25 18 1 -0.02 -0.08 0.19 -0.01 0.18 -0.46 0.01 -0.07 0.15 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.02 -0.10 0.24 0.01 0.06 -0.14 0.02 0.01 -0.02 25 1 0.00 -0.04 0.09 0.00 -0.08 0.18 0.01 0.01 0.00 26 1 0.01 -0.21 -0.66 0.04 0.00 -0.01 0.13 0.01 0.00 27 1 0.00 -0.17 -0.54 -0.01 -0.01 -0.07 0.03 0.07 0.02 28 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.06 -0.09 0.03 29 1 0.00 -0.01 -0.05 -0.04 -0.10 0.01 -0.16 -0.39 0.12 30 1 0.05 0.08 -0.05 0.11 0.09 -0.02 0.43 0.32 -0.03 31 1 -0.04 -0.09 0.00 0.09 0.04 -0.03 0.44 0.30 -0.13 37 38 39 A A A Frequencies -- 985.2853 993.8311 1021.7491 Red. masses -- 1.3587 1.3742 1.3866 Frc consts -- 0.7771 0.7997 0.8529 IR Inten -- 1.7452 0.0890 1.2056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.01 0.03 0.00 0.01 0.04 2 6 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.05 0.11 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.10 6 6 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 0.00 0.01 7 6 0.00 0.00 0.01 0.01 -0.04 -0.12 0.00 0.01 0.02 8 6 0.00 -0.01 -0.01 -0.01 0.04 0.11 -0.01 -0.02 -0.03 9 1 0.00 0.02 0.08 0.00 -0.18 -0.63 -0.01 0.03 0.16 10 1 0.00 -0.03 -0.07 -0.01 0.21 0.65 0.01 -0.03 -0.12 11 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.00 -0.01 12 6 0.00 -0.06 0.12 0.00 -0.01 0.02 0.00 0.00 0.01 13 6 0.00 0.05 -0.10 0.00 0.00 -0.01 -0.01 -0.01 -0.01 14 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 16 6 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 17 1 -0.02 -0.08 0.21 -0.01 0.03 -0.07 0.00 0.00 -0.01 18 1 -0.01 0.04 -0.14 0.02 -0.01 0.03 0.01 0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 -0.20 0.55 -0.02 -0.02 0.07 -0.01 -0.02 0.01 25 1 -0.01 0.28 -0.68 0.01 0.04 -0.11 0.02 0.02 -0.03 26 1 0.00 0.00 -0.02 -0.01 0.04 0.11 -0.01 0.17 0.55 27 1 0.01 0.03 0.05 0.01 -0.03 -0.10 0.01 -0.20 -0.69 28 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 29 1 -0.01 -0.03 0.02 0.00 -0.02 -0.07 -0.01 -0.04 -0.08 30 1 0.02 0.01 0.01 0.05 0.08 -0.05 0.09 0.14 -0.08 31 1 0.04 0.04 -0.01 -0.04 -0.09 0.00 -0.06 -0.15 0.00 40 41 42 A A A Frequencies -- 1023.8675 1039.3485 1050.5984 Red. masses -- 4.3658 2.8807 1.9058 Frc consts -- 2.6965 1.8335 1.2394 IR Inten -- 5.0951 3.1417 0.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 -0.04 -0.15 2 6 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.06 0.20 3 6 -0.02 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.08 4 6 0.08 -0.15 0.07 -0.04 0.16 -0.06 0.00 0.02 0.06 5 6 0.01 0.04 -0.03 -0.03 -0.16 0.06 0.00 -0.01 -0.03 6 6 -0.15 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.05 0.02 -0.03 0.16 -0.05 0.00 0.00 0.00 8 6 0.07 0.16 -0.05 -0.03 -0.17 0.05 0.00 0.01 0.03 9 1 0.01 0.21 -0.02 0.17 -0.28 0.07 0.00 -0.04 -0.15 10 1 -0.04 -0.09 -0.02 0.18 0.29 -0.06 0.00 0.01 0.03 11 6 -0.16 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 12 6 0.03 -0.12 -0.06 0.02 -0.10 -0.05 0.00 0.00 0.00 13 6 0.07 0.24 0.11 -0.01 0.08 0.04 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.09 -0.24 -0.10 0.00 -0.09 -0.04 0.00 0.00 0.00 16 6 0.01 0.12 0.06 0.01 0.10 0.05 0.00 0.00 0.00 17 1 -0.16 0.22 0.05 -0.17 0.20 0.06 -0.01 0.01 0.00 18 1 -0.15 -0.39 -0.13 -0.20 -0.20 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.04 -0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 22 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.18 0.40 0.11 -0.25 0.22 0.05 -0.01 0.00 0.00 25 1 -0.14 -0.23 -0.04 -0.14 -0.22 -0.05 0.00 0.00 0.00 26 1 -0.05 0.11 0.08 0.18 -0.29 0.05 -0.01 0.05 0.15 27 1 0.04 -0.23 -0.07 0.17 0.30 -0.05 0.00 -0.11 -0.34 28 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 29 1 0.03 0.07 -0.03 -0.05 -0.12 0.03 -0.01 0.09 0.31 30 1 -0.02 0.00 -0.02 0.05 0.02 0.01 -0.23 -0.44 0.27 31 1 -0.05 -0.04 0.01 0.05 0.01 -0.02 0.23 0.52 -0.02 43 44 45 A A A Frequencies -- 1062.4948 1108.4888 1110.0330 Red. masses -- 2.8089 2.9643 3.2529 Frc consts -- 1.8683 2.1460 2.3615 IR Inten -- 1.2950 18.7601 29.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 2 6 -0.02 -0.02 0.00 0.12 0.07 -0.02 -0.09 -0.06 0.02 3 6 -0.06 0.00 0.00 0.21 0.02 0.00 -0.15 -0.01 0.00 4 6 -0.06 0.02 -0.01 0.00 -0.07 0.02 0.02 0.03 -0.01 5 6 0.03 0.13 -0.04 -0.05 -0.04 0.02 0.03 0.02 0.00 6 6 0.18 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 7 6 0.03 -0.13 0.04 -0.07 0.03 -0.01 0.05 -0.01 0.01 8 6 -0.07 -0.02 0.00 0.02 0.06 -0.02 0.00 -0.03 0.01 9 1 -0.23 0.06 -0.02 -0.17 0.16 -0.06 0.16 -0.12 0.04 10 1 -0.21 -0.28 0.08 -0.24 -0.05 0.03 0.24 0.09 -0.03 11 6 0.18 0.02 0.01 0.02 0.01 0.00 -0.05 0.00 0.00 12 6 0.03 -0.11 -0.05 0.05 -0.04 -0.02 0.06 -0.04 -0.01 13 6 -0.06 -0.02 -0.01 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 14 6 -0.02 0.01 0.00 -0.11 0.01 0.00 -0.15 0.01 0.00 15 6 -0.07 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 6 0.02 0.10 0.05 0.03 0.03 0.02 0.03 0.03 0.01 17 1 -0.25 0.25 0.08 0.01 0.05 0.00 0.13 -0.02 0.00 18 1 -0.27 -0.10 -0.03 0.09 0.07 0.03 0.18 0.10 0.04 19 8 -0.01 0.03 0.01 -0.07 0.12 0.05 -0.10 0.17 0.07 20 6 0.03 -0.03 -0.01 0.10 -0.13 -0.05 0.13 -0.18 -0.07 21 1 0.04 -0.05 -0.02 0.09 -0.12 -0.05 0.13 -0.18 -0.07 22 1 0.00 -0.02 -0.01 0.06 -0.10 -0.03 0.08 -0.13 -0.05 23 1 0.00 -0.02 -0.01 0.06 -0.10 -0.04 0.09 -0.14 -0.06 24 1 -0.32 0.11 0.02 0.13 -0.11 -0.04 0.28 -0.17 -0.05 25 1 -0.19 -0.25 -0.09 0.09 -0.03 0.01 0.20 0.04 0.01 26 1 -0.20 0.26 -0.10 -0.15 0.00 -0.03 0.18 -0.06 0.02 27 1 -0.25 -0.08 0.05 -0.32 -0.26 0.09 0.30 0.20 -0.06 28 8 0.01 0.00 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 29 1 0.06 0.12 -0.04 -0.22 -0.50 0.15 0.16 0.37 -0.11 30 1 -0.04 -0.01 -0.02 0.18 0.04 0.07 -0.13 -0.03 -0.05 31 1 -0.05 -0.01 0.02 0.17 -0.01 -0.07 -0.13 0.01 0.05 46 47 48 A A A Frequencies -- 1140.1329 1147.2100 1184.3760 Red. masses -- 1.2671 1.3210 1.2826 Frc consts -- 0.9705 1.0243 1.0600 IR Inten -- 6.7356 7.5496 1.2162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.07 -0.03 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.08 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.06 -0.03 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 9 1 -0.06 0.02 -0.01 -0.39 0.14 -0.04 0.00 0.00 0.00 10 1 0.08 0.05 0.02 0.36 0.12 -0.05 0.00 0.00 0.00 11 6 0.00 -0.04 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 12 6 -0.07 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.06 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.07 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.06 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.36 -0.10 -0.04 -0.05 -0.01 0.03 -0.01 0.01 0.00 18 1 -0.39 -0.15 -0.06 0.08 0.03 0.01 0.02 0.01 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 20 6 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.06 -0.13 21 1 0.05 -0.07 -0.03 -0.01 0.02 0.01 0.02 -0.15 0.26 22 1 -0.05 0.02 0.00 0.02 -0.01 0.00 -0.33 0.47 0.38 23 1 -0.06 0.01 0.02 0.02 0.00 0.00 0.27 -0.58 -0.04 24 1 0.54 -0.22 -0.06 -0.11 0.04 0.01 0.00 0.00 0.01 25 1 -0.46 -0.21 -0.09 0.06 0.00 0.04 0.00 0.00 0.00 26 1 -0.12 0.06 0.01 -0.50 0.19 -0.09 0.00 0.00 0.00 27 1 0.07 0.03 -0.01 0.50 0.22 -0.06 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 -0.01 -0.02 0.01 -0.04 -0.11 0.03 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1202.1431 1214.2918 1215.7665 Red. masses -- 1.1487 1.1464 1.4154 Frc consts -- 0.9780 0.9960 1.2327 IR Inten -- 48.3913 52.3628 5.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.03 0.01 0.01 -0.01 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.05 0.02 -0.01 0.01 0.00 0.00 8 6 -0.01 0.00 0.00 -0.06 0.02 -0.01 -0.01 0.00 0.00 9 1 -0.08 0.04 -0.01 -0.46 0.23 -0.08 -0.08 0.04 -0.01 10 1 0.08 0.05 0.00 0.49 0.27 -0.08 0.07 0.04 -0.01 11 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.01 12 6 0.03 0.04 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 13 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 14 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.06 0.04 0.02 15 6 -0.05 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 16 6 0.04 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 17 1 0.49 -0.24 -0.10 -0.09 0.04 0.03 0.02 -0.03 -0.01 18 1 -0.45 -0.23 -0.09 0.10 0.06 0.02 -0.21 -0.15 -0.06 19 8 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.02 0.06 0.03 20 6 0.04 -0.01 0.00 0.01 0.02 0.01 -0.10 -0.09 -0.05 21 1 0.05 -0.06 -0.02 0.04 -0.07 -0.03 -0.33 0.57 0.25 22 1 -0.07 0.02 -0.01 -0.04 0.01 -0.01 0.37 -0.12 0.07 23 1 -0.07 0.00 0.01 -0.05 0.02 0.02 0.42 -0.12 -0.13 24 1 -0.38 0.20 0.07 0.04 -0.03 -0.01 0.03 -0.01 0.00 25 1 0.35 0.22 0.09 -0.06 -0.04 -0.02 -0.06 -0.01 -0.01 26 1 0.04 -0.02 0.00 0.34 -0.19 0.07 0.08 -0.04 0.02 27 1 -0.07 -0.04 0.01 -0.37 -0.23 0.07 -0.07 -0.04 0.01 28 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1288.8845 1301.6915 1312.0748 Red. masses -- 4.9257 3.1146 3.1205 Frc consts -- 4.8211 3.1093 3.1651 IR Inten -- 34.9808 358.0158 9.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.07 0.03 -0.01 -0.03 0.02 -0.01 2 6 0.05 0.02 0.00 0.24 0.11 -0.03 0.12 0.06 -0.02 3 6 -0.06 0.09 -0.03 -0.23 0.07 -0.03 -0.10 -0.09 0.02 4 6 -0.06 -0.07 0.02 -0.07 -0.06 0.02 0.03 0.06 -0.02 5 6 0.05 -0.05 0.02 0.07 0.02 -0.01 -0.03 0.07 -0.02 6 6 -0.05 0.19 -0.08 -0.02 0.05 -0.01 0.09 -0.16 0.05 7 6 -0.04 -0.09 0.03 0.03 -0.08 0.02 0.10 0.05 -0.01 8 6 0.05 -0.04 0.01 -0.01 0.00 0.00 -0.11 0.04 -0.01 9 1 -0.05 0.00 -0.01 0.26 -0.15 0.05 0.19 -0.11 0.04 10 1 -0.14 -0.15 0.05 0.34 0.09 -0.03 0.13 0.06 -0.02 11 6 0.03 0.26 0.12 0.02 -0.04 -0.01 -0.08 -0.03 -0.02 12 6 -0.05 -0.12 -0.05 0.02 0.04 0.02 -0.03 -0.06 -0.02 13 6 0.06 -0.08 -0.03 -0.01 0.01 0.00 -0.01 0.03 0.01 14 6 -0.17 0.16 0.06 0.09 -0.05 -0.02 -0.15 0.06 0.02 15 6 -0.15 -0.11 -0.05 0.05 0.04 0.02 -0.05 -0.05 -0.02 16 6 0.15 -0.07 -0.03 -0.05 0.00 0.00 0.05 0.03 0.02 17 1 0.41 -0.20 -0.07 -0.10 0.02 0.02 0.00 0.06 0.02 18 1 0.24 0.10 0.04 -0.05 -0.02 -0.01 0.07 0.01 0.01 19 8 0.11 -0.05 -0.02 -0.06 0.02 0.01 0.12 -0.03 -0.01 20 6 -0.03 0.07 0.03 0.03 -0.03 -0.01 -0.06 0.05 0.02 21 1 0.06 -0.16 -0.06 0.00 0.03 0.01 -0.03 -0.02 0.00 22 1 0.05 0.01 -0.02 -0.07 0.01 0.01 0.13 -0.02 0.00 23 1 0.04 0.00 0.02 -0.06 0.01 0.00 0.12 -0.01 -0.01 24 1 -0.12 -0.01 0.00 -0.05 0.03 0.01 0.30 -0.13 -0.04 25 1 0.00 -0.11 -0.04 -0.23 -0.10 -0.05 0.57 0.29 0.11 26 1 0.37 -0.22 0.07 0.31 -0.09 0.05 -0.08 0.10 -0.04 27 1 0.20 0.07 -0.03 0.08 0.04 -0.02 -0.18 -0.06 0.02 28 8 0.01 -0.02 0.01 0.00 -0.04 0.01 -0.02 -0.01 0.00 29 1 -0.04 -0.10 0.03 -0.16 -0.44 0.13 -0.07 -0.23 0.07 30 1 0.02 -0.02 0.04 0.01 -0.15 0.22 -0.02 -0.09 0.12 31 1 0.02 -0.04 -0.02 0.02 -0.25 -0.10 -0.02 -0.15 -0.05 55 56 57 A A A Frequencies -- 1325.8660 1337.5022 1340.9854 Red. masses -- 3.2553 1.7601 1.7812 Frc consts -- 3.3716 1.8551 1.8872 IR Inten -- 7.8938 78.7159 46.9366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 2 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 3 6 -0.01 0.14 -0.04 0.00 -0.02 0.01 0.01 0.14 -0.04 4 6 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.01 5 6 0.13 -0.08 0.02 0.02 -0.01 0.00 0.05 -0.04 0.01 6 6 0.20 0.11 -0.02 0.08 0.08 -0.02 -0.06 0.03 0.00 7 6 -0.01 -0.05 0.01 0.03 0.00 0.00 -0.09 -0.05 0.01 8 6 0.00 -0.09 0.03 0.01 -0.04 0.01 0.05 -0.02 0.01 9 1 -0.15 -0.03 0.00 -0.36 0.15 -0.05 0.30 -0.15 0.05 10 1 -0.04 -0.07 0.02 -0.27 -0.18 0.04 0.35 0.20 -0.05 11 6 -0.19 -0.04 -0.01 -0.08 -0.02 0.00 0.07 -0.06 -0.03 12 6 0.02 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.01 -0.01 13 6 -0.02 0.08 0.03 0.01 0.01 0.00 -0.05 0.00 0.00 14 6 -0.03 -0.10 -0.04 0.08 0.11 0.05 -0.04 0.06 0.02 15 6 0.07 -0.03 -0.01 0.06 -0.01 0.00 0.00 0.02 0.01 16 6 -0.11 0.07 0.02 0.01 -0.04 -0.02 0.05 0.00 0.00 17 1 0.48 -0.23 -0.07 -0.34 0.11 0.05 -0.33 0.18 0.07 18 1 0.36 0.13 0.05 -0.27 -0.20 -0.08 -0.31 -0.15 -0.06 19 8 0.04 0.01 0.00 -0.07 -0.02 -0.01 0.03 -0.02 -0.01 20 6 -0.04 0.00 0.00 0.05 -0.01 0.00 0.00 0.02 0.01 21 1 -0.05 0.05 0.02 0.04 -0.01 -0.01 0.00 0.00 0.00 22 1 0.10 -0.02 0.02 -0.14 0.04 -0.01 0.00 0.00 -0.01 23 1 0.10 0.00 -0.03 -0.14 0.02 0.03 0.00 -0.01 0.01 24 1 0.14 0.00 0.00 0.37 -0.17 -0.06 0.19 -0.13 -0.05 25 1 0.06 0.03 0.01 0.32 0.20 0.08 0.32 0.16 0.08 26 1 -0.36 0.18 -0.06 0.17 -0.09 0.03 -0.30 0.14 -0.05 27 1 -0.31 -0.12 0.02 0.13 0.10 -0.03 -0.15 -0.12 0.03 28 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 29 1 0.00 0.03 -0.01 -0.01 -0.06 0.02 0.02 0.13 -0.04 30 1 0.02 0.03 -0.03 -0.03 -0.01 0.01 0.06 0.06 -0.05 31 1 0.02 0.04 0.01 -0.03 -0.02 0.00 0.06 0.08 0.01 58 59 60 A A A Frequencies -- 1347.2022 1391.8831 1448.0879 Red. masses -- 2.6543 1.4658 3.0082 Frc consts -- 2.8383 1.6732 3.7166 IR Inten -- 119.5304 86.3500 39.1878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.09 0.14 -0.04 0.01 0.02 -0.01 2 6 -0.01 -0.01 0.00 -0.08 -0.04 0.01 -0.04 -0.02 0.00 3 6 -0.01 0.05 -0.02 0.03 0.01 0.00 0.01 0.09 -0.03 4 6 0.06 0.04 -0.01 0.00 0.01 0.00 0.17 0.00 0.00 5 6 0.02 -0.01 0.01 0.02 -0.02 0.01 -0.15 -0.03 0.01 6 6 0.06 -0.10 0.02 -0.01 -0.01 0.00 -0.03 0.10 -0.04 7 6 0.02 0.01 0.00 -0.04 0.00 0.00 0.14 -0.02 0.01 8 6 -0.07 0.01 0.00 0.03 0.00 0.00 -0.15 -0.01 0.00 9 1 0.36 -0.22 0.07 -0.01 0.02 -0.01 0.31 -0.26 0.09 10 1 0.22 0.11 -0.04 0.04 0.05 -0.01 -0.25 -0.26 0.07 11 6 -0.09 0.15 0.05 0.00 0.01 0.00 0.03 0.04 0.03 12 6 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.10 -0.02 -0.01 13 6 0.12 -0.05 -0.02 0.01 -0.01 0.00 -0.14 0.01 0.00 14 6 0.13 0.10 0.04 0.00 0.01 0.00 -0.03 0.03 0.01 15 6 -0.01 -0.05 -0.02 -0.01 0.00 0.00 0.12 0.02 0.01 16 6 0.01 -0.08 -0.03 0.01 0.00 0.00 -0.09 -0.02 -0.01 17 1 -0.03 -0.07 -0.02 -0.02 0.01 0.00 0.14 -0.14 -0.05 18 1 0.14 0.01 0.01 0.00 0.00 0.00 -0.24 -0.18 -0.08 19 8 -0.12 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 20 6 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.07 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.05 0.02 22 1 -0.17 0.04 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.04 23 1 -0.17 0.03 0.03 0.00 0.00 0.00 -0.04 -0.03 0.02 24 1 -0.09 0.06 0.02 -0.02 0.01 0.00 0.21 -0.18 -0.07 25 1 -0.19 -0.08 -0.03 -0.01 0.00 0.00 -0.06 -0.13 -0.04 26 1 -0.38 0.19 -0.07 -0.15 0.07 -0.03 0.19 -0.23 0.06 27 1 -0.44 -0.25 0.07 -0.05 -0.02 0.00 -0.26 -0.27 0.08 28 8 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 29 1 0.01 0.09 -0.03 -0.03 -0.44 0.14 0.00 -0.01 0.00 30 1 0.05 0.04 -0.03 -0.35 -0.33 0.33 -0.02 -0.07 0.09 31 1 0.05 0.05 0.01 -0.35 -0.47 -0.11 -0.02 -0.11 -0.04 61 62 63 A A A Frequencies -- 1474.6944 1475.7201 1482.6689 Red. masses -- 2.8034 1.0959 1.0474 Frc consts -- 3.5920 1.4062 1.3567 IR Inten -- 5.0303 10.9361 11.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.05 -0.01 -0.01 -0.01 -0.01 -0.05 2 6 0.03 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.01 -0.02 3 6 0.00 -0.10 0.03 -0.01 0.03 -0.01 0.00 0.00 0.01 4 6 -0.08 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.08 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.10 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.10 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 6 0.07 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.06 0.12 -0.04 0.06 -0.05 0.01 -0.01 0.00 -0.02 10 1 0.21 0.19 -0.06 -0.04 -0.04 0.01 0.00 0.00 0.00 11 6 0.02 0.13 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 12 6 0.13 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 13 6 -0.15 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.10 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.12 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 -0.14 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.23 -0.10 -0.04 0.03 0.01 0.01 0.00 0.00 18 1 -0.15 -0.19 -0.08 0.01 0.02 0.01 0.01 0.01 0.00 19 8 0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 21 1 -0.05 0.22 0.06 0.01 -0.05 -0.01 -0.01 0.04 0.01 22 1 -0.21 0.04 -0.01 0.04 -0.01 -0.01 -0.04 0.02 0.02 23 1 -0.17 0.03 0.03 0.03 -0.02 0.00 -0.02 0.03 0.00 24 1 0.22 -0.23 -0.09 -0.03 0.03 0.01 0.00 0.00 0.00 25 1 -0.11 -0.19 -0.08 0.01 0.02 0.01 0.01 0.00 0.00 26 1 -0.14 0.15 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 27 1 0.11 0.14 -0.04 -0.04 -0.04 0.01 0.01 0.01 0.00 28 8 -0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 29 1 -0.02 -0.13 0.08 -0.05 -0.36 0.27 -0.01 0.29 0.64 30 1 -0.10 0.11 -0.20 -0.25 0.24 -0.43 0.54 0.04 0.14 31 1 -0.16 0.20 0.11 -0.47 0.42 0.24 -0.39 -0.14 0.02 64 65 66 A A A Frequencies -- 1483.6091 1504.5478 1516.1986 Red. masses -- 1.2235 1.0454 1.0584 Frc consts -- 1.5867 1.3943 1.4335 IR Inten -- 4.9378 12.1131 38.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 14 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 0.05 0.02 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 16 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 17 1 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 18 1 -0.16 -0.10 -0.05 0.01 0.02 -0.02 0.05 0.04 0.01 19 8 -0.03 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 20 6 -0.06 0.08 0.02 0.00 0.00 -0.06 0.04 0.03 0.01 21 1 0.14 -0.54 -0.10 -0.02 -0.25 0.65 -0.09 0.31 0.25 22 1 0.45 -0.26 -0.28 0.47 0.03 0.18 -0.19 -0.27 -0.50 23 1 0.30 -0.39 0.05 -0.49 0.13 0.03 -0.35 -0.55 0.18 24 1 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 0.01 25 1 -0.09 -0.05 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 26 1 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1549.8654 1578.7850 1630.2061 Red. masses -- 2.4544 3.0873 6.5409 Frc consts -- 3.4736 4.5339 10.2417 IR Inten -- 82.2953 106.7416 1.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.00 0.03 0.00 0.00 -0.04 0.02 -0.01 3 6 0.13 0.02 0.00 -0.12 -0.03 0.01 -0.02 0.31 -0.09 4 6 -0.06 -0.09 0.02 0.09 0.08 -0.02 -0.07 -0.17 0.05 5 6 -0.09 0.08 -0.03 0.05 -0.07 0.02 -0.08 0.15 -0.05 6 6 0.10 0.00 0.00 -0.16 0.01 -0.01 -0.02 -0.26 0.08 7 6 -0.08 -0.08 0.02 0.04 0.05 -0.02 0.10 0.18 -0.05 8 6 -0.07 0.07 -0.02 0.08 -0.05 0.02 0.11 -0.19 0.06 9 1 0.35 -0.13 0.05 -0.27 0.12 -0.04 -0.34 0.01 -0.02 10 1 0.32 0.14 -0.03 -0.23 -0.09 0.03 -0.34 -0.05 0.03 11 6 0.07 0.01 0.00 0.18 0.02 0.01 0.03 -0.12 -0.06 12 6 -0.08 -0.07 -0.03 -0.07 -0.08 -0.04 0.08 0.09 0.04 13 6 -0.04 0.06 0.03 -0.09 0.09 0.03 0.01 -0.11 -0.04 14 6 0.13 -0.01 0.00 0.17 -0.02 -0.01 0.02 0.22 0.09 15 6 -0.05 -0.05 -0.02 -0.09 -0.06 -0.03 -0.05 -0.13 -0.05 16 6 -0.07 0.05 0.02 -0.06 0.06 0.02 -0.09 0.10 0.04 17 1 0.24 -0.09 -0.03 0.28 -0.09 -0.05 0.24 -0.04 -0.04 18 1 0.26 0.11 0.04 0.30 0.14 0.06 0.21 -0.01 0.00 19 8 -0.04 0.01 0.00 -0.05 0.01 0.00 -0.02 -0.02 -0.01 20 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 21 1 0.03 -0.10 -0.05 0.02 -0.10 -0.04 0.03 -0.06 -0.03 22 1 0.07 -0.07 -0.08 0.07 -0.06 -0.07 0.01 0.01 0.00 23 1 0.08 -0.11 0.01 0.08 -0.09 0.01 0.01 0.01 0.00 24 1 0.24 -0.07 -0.02 0.31 -0.11 -0.04 -0.09 -0.07 -0.03 25 1 0.26 0.12 0.05 0.33 0.12 0.07 -0.18 -0.05 -0.04 26 1 0.34 -0.14 0.05 -0.28 0.09 -0.05 0.23 0.00 0.02 27 1 0.31 0.12 -0.03 -0.27 -0.12 0.03 0.21 -0.02 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 -0.04 0.00 -0.01 0.02 0.01 0.00 0.02 -0.02 0.04 31 1 -0.04 0.00 0.01 0.02 0.00 0.00 0.02 -0.03 -0.02 70 71 72 A A A Frequencies -- 1652.3552 1681.9429 1690.3160 Red. masses -- 7.3267 6.0253 6.2664 Frc consts -- 11.7859 10.0428 10.5488 IR Inten -- 27.7680 197.0234 33.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.01 -0.03 0.03 -0.01 0.02 -0.01 0.00 3 6 -0.01 0.19 -0.06 0.17 -0.02 0.01 -0.08 -0.01 0.00 4 6 -0.07 -0.11 0.03 -0.27 -0.07 0.01 0.13 0.04 -0.01 5 6 -0.02 0.11 -0.03 0.28 -0.06 0.03 -0.12 0.02 -0.01 6 6 -0.01 -0.23 0.05 -0.21 0.00 0.00 0.04 0.02 0.00 7 6 0.05 0.13 -0.03 0.26 0.06 -0.02 -0.11 -0.04 0.01 8 6 0.07 -0.12 0.04 -0.27 0.07 -0.03 0.12 -0.02 0.01 9 1 -0.21 0.02 -0.01 0.28 -0.21 0.07 -0.11 0.09 -0.03 10 1 -0.18 0.01 -0.02 -0.23 -0.22 0.07 0.09 0.09 -0.01 11 6 0.00 0.30 0.10 0.13 -0.02 -0.01 0.18 -0.04 -0.01 12 6 -0.12 -0.18 -0.07 -0.11 -0.02 -0.01 -0.28 -0.06 -0.03 13 6 -0.03 0.16 0.07 0.11 -0.03 -0.01 0.30 -0.08 -0.03 14 6 -0.04 -0.31 -0.13 -0.06 0.02 0.01 -0.19 0.03 0.01 15 6 0.12 0.20 0.08 0.09 0.01 0.00 0.25 0.05 0.02 16 6 0.07 -0.17 -0.07 -0.12 0.04 0.02 -0.28 0.09 0.04 17 1 -0.25 -0.03 -0.02 0.14 -0.08 -0.04 0.28 -0.18 -0.08 18 1 -0.34 -0.03 -0.02 -0.06 -0.07 -0.03 -0.19 -0.20 -0.08 19 8 0.02 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.00 20 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 21 1 -0.04 0.07 0.03 0.00 0.01 0.01 0.00 0.05 0.02 22 1 -0.01 0.00 0.01 -0.02 0.02 0.02 -0.05 0.03 0.05 23 1 -0.01 0.00 -0.01 -0.02 0.03 -0.01 -0.05 0.06 -0.01 24 1 0.16 0.08 0.03 -0.09 0.08 0.03 -0.25 0.22 0.08 25 1 0.28 0.04 0.01 0.10 0.10 0.05 0.21 0.23 0.10 26 1 0.12 0.05 -0.03 -0.26 0.22 -0.08 0.09 -0.10 0.03 27 1 0.16 0.02 -0.01 0.22 0.24 -0.07 -0.11 -0.11 0.03 28 8 0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 29 1 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 30 1 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 31 1 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 73 74 75 A A A Frequencies -- 1812.6539 3043.6387 3057.0383 Red. masses -- 11.3658 1.0326 1.0366 Frc consts -- 22.0029 5.6358 5.7077 IR Inten -- 265.5045 48.0720 1.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.05 0.01 2 6 -0.35 0.65 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.35 0.10 0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.13 -0.53 0.37 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.11 -0.12 -0.63 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.24 -0.41 0.13 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.05 0.26 -0.08 0.00 0.00 0.00 0.42 -0.08 0.03 30 1 0.01 -0.12 0.12 0.00 0.00 0.00 -0.18 0.49 0.41 31 1 0.01 -0.17 -0.03 0.00 0.00 0.00 -0.14 0.16 -0.57 76 77 78 A A A Frequencies -- 3111.7235 3125.9819 3158.8149 Red. masses -- 1.1062 1.0995 1.1030 Frc consts -- 6.3110 6.3300 6.4848 IR Inten -- 22.5361 2.6664 13.2824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.04 0.09 0.00 0.00 0.00 -0.08 -0.04 -0.02 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.88 0.26 0.12 22 1 0.15 0.57 -0.38 0.00 0.00 0.00 0.04 0.20 -0.15 23 1 -0.13 -0.14 -0.68 0.00 0.00 0.00 0.03 0.04 0.24 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.18 -0.52 -0.41 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.17 0.21 -0.67 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3170.5932 3179.7741 3180.5786 Red. masses -- 1.1036 1.0899 1.0893 Frc consts -- 6.5362 6.4927 6.4922 IR Inten -- 7.8580 6.1974 2.1955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.04 -0.01 0.02 0.04 -0.01 -0.01 -0.01 0.00 10 1 0.01 -0.01 0.00 0.06 -0.09 0.03 -0.02 0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 0.06 0.03 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 -0.07 -0.03 0.01 0.02 0.01 17 1 0.00 0.00 0.00 0.43 0.75 0.33 -0.13 -0.23 -0.10 18 1 0.00 0.00 0.00 0.09 -0.15 -0.06 -0.02 0.03 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.07 0.12 0.05 0.17 0.28 0.12 25 1 0.00 0.00 0.00 0.13 -0.19 -0.08 0.45 -0.68 -0.29 26 1 0.00 0.00 0.00 0.02 0.04 -0.01 0.09 0.15 -0.05 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.89 -0.15 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.06 -0.20 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.06 -0.08 0.30 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3192.6017 3193.6568 3200.5568 Red. masses -- 1.0894 1.0883 1.0951 Frc consts -- 6.5423 6.5402 6.6092 IR Inten -- 4.8756 1.2900 1.3974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.02 0.02 0.04 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 8 6 -0.02 -0.03 0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 9 1 0.22 0.39 -0.11 0.29 0.52 -0.15 0.01 0.02 -0.01 10 1 0.17 -0.27 0.09 0.27 -0.43 0.15 -0.01 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.03 -0.01 13 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.04 -0.06 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.02 -0.04 -0.02 -0.05 -0.08 -0.04 -0.02 -0.03 -0.01 18 1 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.07 -0.12 -0.05 0.04 0.08 0.03 0.44 0.73 0.31 25 1 -0.05 0.08 0.03 0.04 -0.06 -0.03 -0.21 0.31 0.13 26 1 0.38 0.66 -0.20 -0.26 -0.46 0.14 0.05 0.09 -0.03 27 1 0.07 -0.12 0.04 -0.04 0.07 -0.02 0.01 -0.02 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3208.1762 3216.5416 3232.5911 Red. masses -- 1.0947 1.0922 1.0928 Frc consts -- 6.6381 6.6578 6.7279 IR Inten -- 2.9226 4.0354 1.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.07 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.30 0.53 -0.15 0.01 0.01 0.00 0.00 -0.01 0.00 10 1 -0.39 0.62 -0.21 -0.02 0.03 -0.01 0.01 -0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.07 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.03 0.05 0.02 0.09 0.16 0.07 0.00 0.00 0.00 18 1 0.02 -0.04 -0.02 -0.50 0.77 0.32 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 24 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 25 1 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 26 1 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.08 0.14 -0.04 27 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.51 0.80 -0.25 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 226.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 863.21345******************** X 0.99999 0.00264 -0.00413 Y -0.00262 0.99999 0.00383 Z 0.00414 -0.00382 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10034 0.00793 0.00748 Rotational constants (GHZ): 2.09072 0.16527 0.15586 Zero-point vibrational energy 663924.7 (Joules/Mol) 158.68182 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.23 67.83 89.10 113.50 136.83 (Kelvin) 198.64 272.10 277.32 312.48 336.29 384.01 405.15 512.03 565.88 606.74 618.71 629.35 674.89 719.89 764.15 801.48 852.79 870.59 927.07 938.99 949.94 1073.45 1106.93 1121.49 1194.66 1208.97 1222.98 1251.71 1277.48 1388.83 1395.83 1417.60 1429.90 1470.07 1473.12 1495.39 1511.57 1528.69 1594.87 1597.09 1640.39 1650.58 1704.05 1729.61 1747.09 1749.21 1854.41 1872.84 1887.78 1907.62 1924.36 1929.38 1938.32 2002.61 2083.47 2121.75 2123.23 2133.23 2134.58 2164.71 2181.47 2229.91 2271.52 2345.50 2377.37 2419.94 2431.98 2608.00 4379.11 4398.39 4477.07 4497.59 4544.82 4561.77 4574.98 4576.14 4593.44 4594.95 4604.88 4615.84 4627.88 4650.97 Zero-point correction= 0.252876 (Hartree/Particle) Thermal correction to Energy= 0.267798 Thermal correction to Enthalpy= 0.268743 Thermal correction to Gibbs Free Energy= 0.209864 Sum of electronic and zero-point Energies= -730.130064 Sum of electronic and thermal Energies= -730.115141 Sum of electronic and thermal Enthalpies= -730.114197 Sum of electronic and thermal Free Energies= -730.173075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 168.046 57.475 123.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.150 Rotational 0.889 2.981 33.056 Vibrational 166.269 51.513 48.714 Vibration 1 0.594 1.982 5.377 Vibration 2 0.595 1.979 4.934 Vibration 3 0.597 1.972 4.395 Vibration 4 0.600 1.963 3.918 Vibration 5 0.603 1.953 3.552 Vibration 6 0.614 1.915 2.831 Vibration 7 0.633 1.855 2.236 Vibration 8 0.635 1.850 2.201 Vibration 9 0.646 1.815 1.982 Vibration 10 0.654 1.789 1.850 Vibration 11 0.672 1.734 1.616 Vibration 12 0.681 1.708 1.524 Vibration 13 0.731 1.563 1.140 Vibration 14 0.761 1.484 0.988 Vibration 15 0.784 1.423 0.886 Vibration 16 0.791 1.405 0.859 Vibration 17 0.798 1.389 0.835 Vibration 18 0.826 1.319 0.740 Vibration 19 0.856 1.249 0.657 Vibration 20 0.886 1.181 0.585 Vibration 21 0.913 1.124 0.530 Vibration 22 0.950 1.047 0.462 Vibration 23 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.294676D-96 -96.530656 -222.270049 Total V=0 0.607836D+20 19.783787 45.553852 Vib (Bot) 0.589629-111 -111.229422 -256.115208 Vib (Bot) 1 0.549035D+01 0.739600 1.702992 Vib (Bot) 2 0.438633D+01 0.642102 1.478494 Vib (Bot) 3 0.333376D+01 0.522934 1.204101 Vib (Bot) 4 0.261103D+01 0.416811 0.959744 Vib (Bot) 5 0.215993D+01 0.334440 0.770076 Vib (Bot) 6 0.147359D+01 0.168375 0.387699 Vib (Bot) 7 0.105860D+01 0.024731 0.056944 Vib (Bot) 8 0.103730D+01 0.015906 0.036626 Vib (Bot) 9 0.911817D+00 -0.040092 -0.092315 Vib (Bot) 10 0.841279D+00 -0.075060 -0.172832 Vib (Bot) 11 0.725226D+00 -0.139527 -0.321272 Vib (Bot) 12 0.682183D+00 -0.166099 -0.382457 Vib (Bot) 13 0.516438D+00 -0.286982 -0.660800 Vib (Bot) 14 0.455386D+00 -0.341620 -0.786609 Vib (Bot) 15 0.415833D+00 -0.381082 -0.877473 Vib (Bot) 16 0.405174D+00 -0.392359 -0.903439 Vib (Bot) 17 0.396020D+00 -0.402283 -0.926291 Vib (Bot) 18 0.359875D+00 -0.443849 -1.022000 Vib (Bot) 19 0.328375D+00 -0.483629 -1.113598 Vib (Bot) 20 0.300808D+00 -0.521711 -1.201284 Vib (Bot) 21 0.279804D+00 -0.553146 -1.273665 Vib (Bot) 22 0.253808D+00 -0.595495 -1.371178 Vib (Bot) 23 0.245482D+00 -0.609981 -1.404534 Vib (V=0) 0.121624D+06 5.085021 11.708694 Vib (V=0) 1 0.601307D+01 0.779096 1.793935 Vib (V=0) 2 0.491474D+01 0.691501 1.592239 Vib (V=0) 3 0.387105D+01 0.587828 1.353525 Vib (V=0) 4 0.315847D+01 0.499477 1.150088 Vib (V=0) 5 0.271705D+01 0.434097 0.999546 Vib (V=0) 6 0.205610D+01 0.313045 0.720812 Vib (V=0) 7 0.167074D+01 0.222908 0.513265 Vib (V=0) 8 0.165152D+01 0.217884 0.501697 Vib (V=0) 9 0.153991D+01 0.187495 0.431723 Vib (V=0) 10 0.147865D+01 0.169864 0.391127 Vib (V=0) 11 0.138088D+01 0.140157 0.322722 Vib (V=0) 12 0.134580D+01 0.128980 0.296987 Vib (V=0) 13 0.121882D+01 0.085941 0.197887 Vib (V=0) 14 0.117630D+01 0.070517 0.162371 Vib (V=0) 15 0.115032D+01 0.060819 0.140041 Vib (V=0) 16 0.114356D+01 0.058258 0.134144 Vib (V=0) 17 0.113783D+01 0.056079 0.129126 Vib (V=0) 18 0.111604D+01 0.047681 0.109790 Vib (V=0) 19 0.109819D+01 0.040677 0.093663 Vib (V=0) 20 0.108351D+01 0.034833 0.080207 Vib (V=0) 21 0.107297D+01 0.030586 0.070427 Vib (V=0) 22 0.106073D+01 0.025605 0.058958 Vib (V=0) 23 0.105701D+01 0.024079 0.055445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133630D+09 8.125904 18.710586 Rotational 0.373991D+07 6.572861 15.134573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005075 0.000011481 -0.000006132 2 6 -0.000000440 -0.000002679 -0.000001963 3 6 0.000006253 0.000004036 -0.000004972 4 6 -0.000002913 -0.000001682 -0.000001604 5 6 -0.000000079 -0.000004582 0.000000346 6 6 -0.000006288 0.000003088 -0.000004746 7 6 0.000004098 0.000001904 -0.000001793 8 6 0.000001703 0.000000000 -0.000003338 9 1 0.000003230 0.000004683 -0.000001282 10 1 0.000001400 0.000004684 0.000000779 11 6 0.000008234 0.000001938 -0.000000909 12 6 0.000002356 -0.000005236 0.000007677 13 6 -0.000000176 -0.000004804 -0.000001326 14 6 -0.000001344 0.000001726 -0.000001601 15 6 0.000003449 -0.000002372 0.000013778 16 6 -0.000005472 -0.000000505 0.000000664 17 1 -0.000000187 0.000002107 0.000004838 18 1 -0.000001192 0.000001960 0.000006685 19 8 -0.000010557 -0.000006685 0.000005716 20 6 -0.000004702 0.000000678 0.000002822 21 1 -0.000003369 -0.000002256 0.000008091 22 1 -0.000001863 0.000001357 0.000006498 23 1 -0.000003624 -0.000000859 0.000009279 24 1 -0.000001328 -0.000005475 -0.000000418 25 1 -0.000000678 -0.000003712 -0.000004360 26 1 -0.000000533 -0.000005753 -0.000002343 27 1 0.000000032 -0.000004316 -0.000005265 28 8 0.000000271 -0.000001678 -0.000010290 29 1 0.000002239 0.000004180 -0.000006259 30 1 0.000000626 0.000003974 -0.000004075 31 1 0.000005778 0.000004797 -0.000004498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013778 RMS 0.000004497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010197 RMS 0.000002209 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00190 0.00346 0.00566 0.00737 0.01403 Eigenvalues --- 0.01545 0.01661 0.01751 0.01789 0.01829 Eigenvalues --- 0.02008 0.02164 0.02187 0.02235 0.02394 Eigenvalues --- 0.02445 0.02486 0.02617 0.02777 0.02794 Eigenvalues --- 0.02829 0.02844 0.03195 0.03467 0.05427 Eigenvalues --- 0.05543 0.08714 0.08751 0.10844 0.11241 Eigenvalues --- 0.11330 0.11622 0.11739 0.11955 0.12135 Eigenvalues --- 0.12520 0.12719 0.13040 0.13066 0.13449 Eigenvalues --- 0.17278 0.17963 0.18712 0.18839 0.19106 Eigenvalues --- 0.19252 0.19425 0.19706 0.19924 0.20513 Eigenvalues --- 0.21468 0.22267 0.22633 0.26685 0.28094 Eigenvalues --- 0.29383 0.32352 0.33397 0.33554 0.33817 Eigenvalues --- 0.34055 0.34225 0.34396 0.34923 0.35094 Eigenvalues --- 0.35512 0.35707 0.35923 0.36037 0.36187 Eigenvalues --- 0.36440 0.36909 0.37352 0.37515 0.39101 Eigenvalues --- 0.41335 0.42741 0.43185 0.44147 0.46844 Eigenvalues --- 0.47367 0.47893 0.48381 0.51878 0.52632 Eigenvalues --- 0.56961 0.87291 Angle between quadratic step and forces= 73.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014539 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85551 0.00000 0.00000 0.00001 0.00001 2.85552 R2 2.05346 0.00000 0.00000 0.00001 0.00001 2.05346 R3 2.06296 0.00000 0.00000 -0.00001 -0.00001 2.06295 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.82778 0.00001 0.00000 0.00002 0.00002 2.82780 R6 2.28429 0.00000 0.00000 0.00000 0.00000 2.28429 R7 2.63499 0.00000 0.00000 0.00001 0.00001 2.63500 R8 2.63231 0.00000 0.00000 0.00000 0.00000 2.63231 R9 2.61143 0.00000 0.00000 0.00001 0.00001 2.61144 R10 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 R11 2.64432 0.00000 0.00000 0.00000 0.00000 2.64432 R12 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R13 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R14 2.79573 0.00001 0.00000 0.00003 0.00003 2.79576 R15 2.61924 0.00000 0.00000 0.00001 0.00001 2.61925 R16 2.04712 0.00000 0.00000 0.00000 0.00000 2.04711 R17 2.04631 0.00000 0.00000 0.00000 0.00000 2.04631 R18 2.64489 0.00001 0.00000 0.00002 0.00002 2.64491 R19 2.62765 0.00000 0.00000 -0.00001 -0.00001 2.62764 R20 2.60628 0.00000 0.00000 -0.00001 -0.00001 2.60627 R21 2.04769 0.00000 0.00000 0.00000 0.00000 2.04768 R22 2.63678 -0.00001 0.00000 0.00000 0.00000 2.63677 R23 2.04542 0.00000 0.00000 0.00000 0.00000 2.04542 R24 2.62874 -0.00001 0.00000 -0.00002 -0.00002 2.62871 R25 2.56299 -0.00001 0.00000 -0.00001 -0.00001 2.56298 R26 2.62706 0.00000 0.00000 0.00002 0.00002 2.62708 R27 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R28 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R29 2.66830 0.00000 0.00000 0.00001 0.00001 2.66830 R30 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R31 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R32 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 A1 1.89684 0.00000 0.00000 -0.00001 -0.00001 1.89682 A2 1.92948 0.00000 0.00000 0.00003 0.00003 1.92950 A3 1.92666 0.00000 0.00000 -0.00002 -0.00002 1.92664 A4 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A5 1.91576 0.00000 0.00000 -0.00001 -0.00001 1.91576 A6 1.87908 0.00000 0.00000 0.00001 0.00001 1.87909 A7 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 A8 2.10897 -0.00001 0.00000 -0.00002 -0.00002 2.10895 A9 2.10547 0.00000 0.00000 0.00001 0.00001 2.10548 A10 2.07024 0.00000 0.00000 -0.00001 -0.00001 2.07023 A11 2.13680 0.00000 0.00000 0.00001 0.00001 2.13681 A12 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A13 2.10339 0.00000 0.00000 0.00000 0.00000 2.10338 A14 2.06596 0.00000 0.00000 0.00000 0.00000 2.06595 A15 2.11380 0.00000 0.00000 0.00001 0.00001 2.11381 A16 2.10952 0.00000 0.00000 0.00000 0.00000 2.10952 A17 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 A18 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 A19 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 A20 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10879 A21 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A22 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A23 2.08484 0.00000 0.00000 0.00000 0.00000 2.08484 A24 2.08923 0.00000 0.00000 0.00000 0.00000 2.08924 A25 2.10290 0.00000 0.00000 0.00000 0.00000 2.10291 A26 2.10086 0.00000 0.00000 -0.00001 -0.00001 2.10086 A27 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11117 A29 2.11519 0.00000 0.00000 0.00000 0.00000 2.11520 A30 2.05681 0.00000 0.00000 0.00000 0.00000 2.05682 A31 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A32 2.08604 0.00000 0.00000 -0.00001 -0.00001 2.08602 A33 2.08123 0.00000 0.00000 0.00001 0.00001 2.08124 A34 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A35 2.11848 0.00000 0.00000 0.00002 0.00002 2.11849 A36 2.06731 0.00000 0.00000 -0.00001 -0.00001 2.06730 A37 2.08700 0.00000 0.00000 0.00001 0.00001 2.08701 A38 2.02362 0.00000 0.00000 -0.00002 -0.00002 2.02360 A39 2.17256 0.00000 0.00000 0.00001 0.00001 2.17257 A40 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A41 2.11516 0.00000 0.00000 0.00001 0.00001 2.11517 A42 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 A43 2.12391 0.00000 0.00000 0.00000 0.00000 2.12390 A44 2.08576 0.00000 0.00000 0.00000 0.00000 2.08576 A45 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A46 2.05176 -0.00001 0.00000 -0.00002 -0.00002 2.05174 A47 1.85252 0.00000 0.00000 0.00000 0.00000 1.85252 A48 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A49 1.93907 0.00000 0.00000 0.00000 0.00000 1.93907 A50 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A51 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A52 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 D1 -3.13941 0.00000 0.00000 -0.00005 -0.00005 -3.13946 D2 0.00430 0.00000 0.00000 -0.00007 -0.00007 0.00422 D3 -1.03536 0.00000 0.00000 -0.00004 -0.00004 -1.03540 D4 2.10835 0.00000 0.00000 -0.00006 -0.00006 2.10829 D5 1.04185 0.00000 0.00000 -0.00002 -0.00002 1.04183 D6 -2.09762 0.00000 0.00000 -0.00005 -0.00005 -2.09767 D7 -3.13284 0.00000 0.00000 -0.00029 -0.00029 -3.13313 D8 0.00783 0.00000 0.00000 -0.00034 -0.00034 0.00750 D9 0.00664 0.00000 0.00000 -0.00027 -0.00027 0.00637 D10 -3.13587 0.00000 0.00000 -0.00031 -0.00031 -3.13618 D11 3.14048 0.00000 0.00000 -0.00002 -0.00002 3.14047 D12 -0.01027 0.00000 0.00000 -0.00001 -0.00001 -0.01028 D13 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00020 D14 3.13221 0.00000 0.00000 0.00003 0.00003 3.13224 D15 -3.13871 0.00000 0.00000 0.00001 0.00001 -3.13869 D16 -0.00815 0.00000 0.00000 0.00001 0.00001 -0.00814 D17 0.00196 0.00000 0.00000 -0.00003 -0.00003 0.00193 D18 3.13252 0.00000 0.00000 -0.00003 -0.00003 3.13249 D19 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D20 3.11414 0.00000 0.00000 0.00000 0.00000 3.11414 D21 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13308 D22 -0.01804 0.00000 0.00000 -0.00001 -0.00001 -0.01805 D23 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 D24 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D25 -3.11486 0.00000 0.00000 -0.00003 -0.00003 -3.11489 D26 0.02828 0.00000 0.00000 0.00000 0.00000 0.02828 D27 0.00146 0.00000 0.00000 0.00003 0.00003 0.00149 D28 -3.11212 0.00000 0.00000 0.00002 0.00002 -3.11209 D29 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D30 0.02793 0.00000 0.00000 -0.00001 -0.00001 0.02792 D31 0.67007 0.00000 0.00000 -0.00005 -0.00005 0.67003 D32 -2.47128 0.00000 0.00000 -0.00003 -0.00003 -2.47132 D33 -2.46993 0.00000 0.00000 -0.00002 -0.00002 -2.46995 D34 0.67190 0.00000 0.00000 0.00000 0.00000 0.67189 D35 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D36 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D37 3.11090 0.00000 0.00000 0.00001 0.00001 3.11091 D38 -0.01979 0.00000 0.00000 0.00001 0.00001 -0.01978 D39 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D40 0.02319 0.00000 0.00000 0.00001 0.00001 0.02320 D41 -0.00465 0.00000 0.00000 -0.00002 -0.00002 -0.00466 D42 -3.11863 0.00000 0.00000 0.00000 0.00000 -3.11864 D43 3.14125 0.00000 0.00000 -0.00002 -0.00002 3.14123 D44 0.02893 0.00000 0.00000 -0.00002 -0.00002 0.02891 D45 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D46 -3.11243 0.00000 0.00000 0.00000 0.00000 -3.11244 D47 0.00502 0.00000 0.00000 0.00003 0.00003 0.00505 D48 -3.12812 0.00000 0.00000 0.00001 0.00001 -3.12811 D49 3.11908 0.00000 0.00000 0.00002 0.00002 3.11910 D50 -0.01406 0.00000 0.00000 -0.00001 -0.00001 -0.01406 D51 -0.00056 0.00000 0.00000 -0.00002 -0.00002 -0.00057 D52 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 D53 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D54 -0.00839 0.00000 0.00000 0.00001 0.00001 -0.00838 D55 -0.00409 0.00000 0.00000 -0.00001 -0.00001 -0.00410 D56 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D57 3.13709 0.00000 0.00000 -0.00001 -0.00001 3.13709 D58 -0.01305 0.00000 0.00000 0.00000 0.00000 -0.01305 D59 -3.14052 0.00000 0.00000 -0.00002 -0.00002 -3.14054 D60 0.00147 0.00000 0.00000 -0.00002 -0.00002 0.00145 D61 0.00445 0.00000 0.00000 0.00002 0.00002 0.00447 D62 3.11698 0.00000 0.00000 0.00002 0.00002 3.11699 D63 -3.12875 0.00000 0.00000 0.00001 0.00001 -3.12874 D64 -0.01623 0.00000 0.00000 0.00001 0.00001 -0.01622 D65 -3.13564 0.00000 0.00000 0.00003 0.00003 -3.13561 D66 -1.06023 0.00000 0.00000 0.00003 0.00003 -1.06020 D67 1.07215 0.00000 0.00000 0.00003 0.00003 1.07219 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.434700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4964 -DE/DX = 0.0 ! ! R6 R(2,28) 1.2088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,8) 1.393 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3819 -DE/DX = 0.0 ! ! R10 R(4,27) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3993 -DE/DX = 0.0 ! ! R12 R(5,26) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4794 -DE/DX = 0.0 ! ! R15 R(7,8) 1.386 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0829 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3996 -DE/DX = 0.0 ! ! R19 R(11,16) 1.3905 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3792 -DE/DX = 0.0 ! ! R21 R(12,25) 1.0836 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3953 -DE/DX = 0.0 ! ! R23 R(13,24) 1.0824 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3911 -DE/DX = 0.0 ! ! R25 R(14,19) 1.3563 -DE/DX = 0.0 ! ! R26 R(15,16) 1.3902 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0806 -DE/DX = 0.0 ! ! R28 R(16,17) 1.0837 -DE/DX = 0.0 ! ! R29 R(19,20) 1.412 -DE/DX = 0.0 ! ! R30 R(20,21) 1.0868 -DE/DX = 0.0 ! ! R31 R(20,22) 1.0934 -DE/DX = 0.0 ! ! R32 R(20,23) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,29) 108.6807 -DE/DX = 0.0 ! ! A2 A(2,1,30) 110.5509 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.3894 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.7843 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.7651 -DE/DX = 0.0 ! ! A6 A(30,1,31) 107.6633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5301 -DE/DX = 0.0 ! ! A8 A(1,2,28) 120.8351 -DE/DX = 0.0 ! ! A9 A(3,2,28) 120.6346 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6157 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.4297 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9546 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5151 -DE/DX = 0.0 ! ! A14 A(3,4,27) 118.3707 -DE/DX = 0.0 ! ! A15 A(5,4,27) 121.112 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.8669 -DE/DX = 0.0 ! ! A17 A(4,5,26) 119.7635 -DE/DX = 0.0 ! ! A18 A(6,5,26) 119.3524 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.3518 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8253 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8228 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8239 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4525 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.7043 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4876 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3706 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.1389 -DE/DX = 0.0 ! ! A28 A(6,11,12) 120.9615 -DE/DX = 0.0 ! ! A29 A(6,11,16) 121.1917 -DE/DX = 0.0 ! ! A30 A(12,11,16) 117.8468 -DE/DX = 0.0 ! ! A31 A(11,12,13) 121.2146 -DE/DX = 0.0 ! ! A32 A(11,12,25) 119.521 -DE/DX = 0.0 ! ! A33 A(13,12,25) 119.2457 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.1701 -DE/DX = 0.0 ! ! A35 A(12,13,24) 121.3798 -DE/DX = 0.0 ! ! A36 A(14,13,24) 118.4483 -DE/DX = 0.0 ! ! A37 A(13,14,15) 119.5763 -DE/DX = 0.0 ! ! A38 A(13,14,19) 115.9451 -DE/DX = 0.0 ! ! A39 A(15,14,19) 124.4786 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.5002 -DE/DX = 0.0 ! ! A41 A(14,15,18) 121.1899 -DE/DX = 0.0 ! ! A42 A(16,15,18) 119.3081 -DE/DX = 0.0 ! ! A43 A(11,16,15) 121.691 -DE/DX = 0.0 ! ! A44 A(11,16,17) 119.5052 -DE/DX = 0.0 ! ! A45 A(15,16,17) 118.7831 -DE/DX = 0.0 ! ! A46 A(14,19,20) 117.5574 -DE/DX = 0.0 ! ! A47 A(19,20,21) 106.1416 -DE/DX = 0.0 ! ! A48 A(19,20,22) 111.1145 -DE/DX = 0.0 ! ! A49 A(19,20,23) 111.1003 -DE/DX = 0.0 ! ! A50 A(21,20,22) 109.456 -DE/DX = 0.0 ! ! A51 A(21,20,23) 109.4616 -DE/DX = 0.0 ! ! A52 A(22,20,23) 109.4985 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.8752 -DE/DX = 0.0 ! ! D2 D(29,1,2,28) 0.2461 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) -59.3217 -DE/DX = 0.0 ! ! D4 D(30,1,2,28) 120.7995 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) 59.6939 -DE/DX = 0.0 ! ! D6 D(31,1,2,28) -120.1849 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4986 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.4488 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.3804 -DE/DX = 0.0 ! ! D10 D(28,2,3,8) -179.6722 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.9363 -DE/DX = 0.0 ! ! D12 D(2,3,4,27) -0.5886 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.0129 -DE/DX = 0.0 ! ! D14 D(8,3,4,27) 179.4622 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8346 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.4671 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.1126 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.4801 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0514 -DE/DX = 0.0 ! ! D20 D(3,4,5,26) 178.4268 -DE/DX = 0.0 ! ! D21 D(27,4,5,6) -179.5119 -DE/DX = 0.0 ! ! D22 D(27,4,5,26) -1.0337 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0162 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.8952 -DE/DX = 0.0 ! ! D25 D(26,5,6,7) -178.4682 -DE/DX = 0.0 ! ! D26 D(26,5,6,11) 1.6204 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0839 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -178.3111 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.9953 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 1.6002 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) 38.3924 -DE/DX = 0.0 ! ! D32 D(5,6,11,16) -141.5941 -DE/DX = 0.0 ! ! D33 D(7,6,11,12) -141.5167 -DE/DX = 0.0 ! ! D34 D(7,6,11,16) 38.4968 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.1497 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.525 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 178.2413 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -1.1339 -DE/DX = 0.0 ! ! D39 D(6,11,12,13) 179.7467 -DE/DX = 0.0 ! ! D40 D(6,11,12,25) 1.3285 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) -0.2664 -DE/DX = 0.0 ! ! D42 D(16,11,12,25) -178.6846 -DE/DX = 0.0 ! ! D43 D(6,11,16,15) 179.9805 -DE/DX = 0.0 ! ! D44 D(6,11,16,17) 1.6577 -DE/DX = 0.0 ! ! D45 D(12,11,16,15) -0.0064 -DE/DX = 0.0 ! ! D46 D(12,11,16,17) -178.3292 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) 0.2877 -DE/DX = 0.0 ! ! D48 D(11,12,13,24) -179.2279 -DE/DX = 0.0 ! ! D49 D(25,12,13,14) 178.7102 -DE/DX = 0.0 ! ! D50 D(25,12,13,24) -0.8054 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) -0.0318 -DE/DX = 0.0 ! ! D52 D(12,13,14,19) 179.9896 -DE/DX = 0.0 ! ! D53 D(24,13,14,15) 179.4978 -DE/DX = 0.0 ! ! D54 D(24,13,14,19) -0.4808 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) -0.2343 -DE/DX = 0.0 ! ! D56 D(13,14,15,18) 179.2756 -DE/DX = 0.0 ! ! D57 D(19,14,15,16) 179.7423 -DE/DX = 0.0 ! ! D58 D(19,14,15,18) -0.7478 -DE/DX = 0.0 ! ! D59 D(13,14,19,20) -179.9383 -DE/DX = 0.0 ! ! D60 D(15,14,19,20) 0.0843 -DE/DX = 0.0 ! ! D61 D(14,15,16,11) 0.255 -DE/DX = 0.0 ! ! D62 D(14,15,16,17) 178.5896 -DE/DX = 0.0 ! ! D63 D(18,15,16,11) -179.2642 -DE/DX = 0.0 ! ! D64 D(18,15,16,17) -0.9296 -DE/DX = 0.0 ! ! D65 D(14,19,20,21) -179.6589 -DE/DX = 0.0 ! ! D66 D(14,19,20,22) -60.7465 -DE/DX = 0.0 ! ! D67 D(14,19,20,23) 61.4298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RM062X\6-311+G(2d,p)\C15H14O2\ZDANOVSKAIA\1 8-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6 -311+G(2d,p) Freq\\14. 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POINCARE Job cpu time: 0 days 16 hours 42 minutes 10.5 seconds. File lengths (MBytes): RWF= 1312 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 23:37:36 2017.