Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38502/Gau-7977.inp -scrdir=/home/scan-user-1/run/38502/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 7984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156616.cx1/rwf ------------------------------------------------------- # opt=(modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 C 8 B9 1 A8 3 D7 0 H 10 B10 8 A9 1 D8 0 C 10 B11 8 A10 1 D9 0 H 12 B12 10 A11 8 D10 0 H 12 B13 10 A12 8 D11 0 C 10 B14 8 A13 1 D12 0 C 15 B15 10 A14 8 D13 0 H 15 B16 10 A15 8 D14 0 C 15 B17 10 A16 8 D15 0 H 16 B18 15 A17 10 D16 0 C 16 B19 15 A18 10 D17 0 O 20 B20 16 A19 15 D18 0 O 18 B21 15 A20 10 D19 0 O 20 B22 16 A21 15 D20 0 Variables: B1 1.09961 B2 1.38362 B3 1.10234 B4 1.48899 B5 1.12398 B6 1.12647 B7 1.40727 B8 1.09962 B9 1.38362 B10 1.10234 B11 1.48897 B12 1.12407 B13 1.12648 B14 2.2 B15 1.39869 B16 1.09207 B17 1.48932 B18 1.09205 B19 1.48938 B20 1.40993 B21 1.22016 B22 1.22017 A1 121.06754 A2 120.78137 A3 120.327 A4 110.36182 A5 107.11821 A6 118.293 A7 119.8281 A8 118.29576 A9 120.77849 A10 120.32966 A11 110.37607 A12 107.11689 A13 101.21166 A14 105.19594 A15 63.57768 A16 82.0546 A17 126.95355 A18 107.18199 A19 108.90355 A20 134.89456 A21 134.88459 D1 -1.13255 D2 157.89178 D3 155.27642 D4 -89.54195 D5 -32.44982 D6 -169.79436 D7 0.00268 D8 -168.52504 D9 32.44115 D10 -155.26251 D11 89.56288 D12 -59.45859 D13 51.47737 D14 175.56441 D15 -54.26168 D16 68.12302 D17 -86.21433 D18 -0.43084 D19 -75.46864 D20 178.9626 The following ModRedundant input section has been read: B 3 16 2.2000 F B 10 15 2.2000 F Iteration 1 RMS(Cart)= 0.01748654 RMS(Int)= 0.01879451 Iteration 2 RMS(Cart)= 0.00975184 RMS(Int)= 0.01713065 Iteration 3 RMS(Cart)= 0.00228207 RMS(Int)= 0.01706332 Iteration 4 RMS(Cart)= 0.00003348 RMS(Int)= 0.01706329 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.01706329 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01706329 Iteration 1 RMS(Cart)= 0.01230300 RMS(Int)= 0.00787079 Iteration 2 RMS(Cart)= 0.00545756 RMS(Int)= 0.00877677 Iteration 3 RMS(Cart)= 0.00259129 RMS(Int)= 0.00976196 Iteration 4 RMS(Cart)= 0.00129923 RMS(Int)= 0.01035374 Iteration 5 RMS(Cart)= 0.00067455 RMS(Int)= 0.01067869 Iteration 6 RMS(Cart)= 0.00035699 RMS(Int)= 0.01085325 Iteration 7 RMS(Cart)= 0.00019074 RMS(Int)= 0.01094649 Iteration 8 RMS(Cart)= 0.00010236 RMS(Int)= 0.01099626 Iteration 9 RMS(Cart)= 0.00005504 RMS(Int)= 0.01102285 Iteration 10 RMS(Cart)= 0.00002961 RMS(Int)= 0.01103708 Iteration 11 RMS(Cart)= 0.00001594 RMS(Int)= 0.01104470 Iteration 12 RMS(Cart)= 0.00000858 RMS(Int)= 0.01104879 Iteration 13 RMS(Cart)= 0.00000462 RMS(Int)= 0.01105098 Iteration 14 RMS(Cart)= 0.00000248 RMS(Int)= 0.01105216 Iteration 15 RMS(Cart)= 0.00000134 RMS(Int)= 0.01105279 Iteration 16 RMS(Cart)= 0.00000072 RMS(Int)= 0.01105313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 estimate D2E/DX2 ! ! R2 R(1,3) 1.3769 estimate D2E/DX2 ! ! R3 R(1,8) 1.4117 estimate D2E/DX2 ! ! R4 R(3,4) 1.1024 estimate D2E/DX2 ! ! R5 R(3,5) 1.4722 estimate D2E/DX2 ! ! R6 R(3,16) 2.2 Frozen ! ! R7 R(3,19) 1.785 estimate D2E/DX2 ! ! R8 R(5,6) 1.124 estimate D2E/DX2 ! ! R9 R(5,7) 1.1265 estimate D2E/DX2 ! ! R10 R(5,12) 1.5267 estimate D2E/DX2 ! ! R11 R(5,19) 1.9358 estimate D2E/DX2 ! ! R12 R(8,9) 1.0996 estimate D2E/DX2 ! ! R13 R(8,10) 1.3945 estimate D2E/DX2 ! ! R14 R(10,11) 1.1024 estimate D2E/DX2 ! ! R15 R(10,12) 1.4886 estimate D2E/DX2 ! ! R16 R(10,15) 2.2 Frozen ! ! R17 R(10,17) 1.9662 estimate D2E/DX2 ! ! R18 R(12,13) 1.1241 estimate D2E/DX2 ! ! R19 R(12,14) 1.1265 estimate D2E/DX2 ! ! R20 R(12,17) 2.0344 estimate D2E/DX2 ! ! R21 R(15,16) 1.3873 estimate D2E/DX2 ! ! R22 R(15,17) 1.0822 estimate D2E/DX2 ! ! R23 R(15,18) 1.49 estimate D2E/DX2 ! ! R24 R(16,19) 1.1287 estimate D2E/DX2 ! ! R25 R(16,20) 1.4888 estimate D2E/DX2 ! ! R26 R(18,21) 1.4103 estimate D2E/DX2 ! ! R27 R(18,22) 1.2202 estimate D2E/DX2 ! ! R28 R(20,21) 1.4093 estimate D2E/DX2 ! ! R29 R(20,23) 1.2202 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7866 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1585 estimate D2E/DX2 ! ! A3 A(3,1,8) 117.147 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.5006 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.3635 estimate D2E/DX2 ! ! A6 A(1,3,16) 101.2058 estimate D2E/DX2 ! ! A7 A(1,3,19) 131.9191 estimate D2E/DX2 ! ! A8 A(4,3,5) 115.4304 estimate D2E/DX2 ! ! A9 A(4,3,16) 97.5899 estimate D2E/DX2 ! ! A10 A(4,3,19) 80.4616 estimate D2E/DX2 ! ! A11 A(5,3,16) 87.2565 estimate D2E/DX2 ! ! A12 A(3,5,6) 111.0815 estimate D2E/DX2 ! ! A13 A(3,5,7) 104.8632 estimate D2E/DX2 ! ! A14 A(3,5,12) 114.4896 estimate D2E/DX2 ! ! A15 A(6,5,7) 106.4295 estimate D2E/DX2 ! ! A16 A(6,5,12) 109.3429 estimate D2E/DX2 ! ! A17 A(6,5,19) 55.662 estimate D2E/DX2 ! ! A18 A(7,5,12) 110.2639 estimate D2E/DX2 ! ! A19 A(7,5,19) 141.1111 estimate D2E/DX2 ! ! A20 A(12,5,19) 108.4073 estimate D2E/DX2 ! ! A21 A(1,8,9) 119.5962 estimate D2E/DX2 ! ! A22 A(1,8,10) 119.1115 estimate D2E/DX2 ! ! A23 A(9,8,10) 120.5232 estimate D2E/DX2 ! ! A24 A(8,10,11) 121.2228 estimate D2E/DX2 ! ! A25 A(8,10,12) 119.7052 estimate D2E/DX2 ! ! A26 A(8,10,17) 133.0943 estimate D2E/DX2 ! ! A27 A(11,10,12) 115.5077 estimate D2E/DX2 ! ! A28 A(11,10,17) 82.8863 estimate D2E/DX2 ! ! A29 A(5,12,10) 112.9762 estimate D2E/DX2 ! ! A30 A(5,12,13) 110.7061 estimate D2E/DX2 ! ! A31 A(5,12,14) 108.7549 estimate D2E/DX2 ! ! A32 A(5,12,17) 105.8045 estimate D2E/DX2 ! ! A33 A(10,12,13) 110.2796 estimate D2E/DX2 ! ! A34 A(10,12,14) 107.7589 estimate D2E/DX2 ! ! A35 A(13,12,14) 106.0725 estimate D2E/DX2 ! ! A36 A(13,12,17) 51.6277 estimate D2E/DX2 ! ! A37 A(14,12,17) 144.2032 estimate D2E/DX2 ! ! A38 A(16,15,17) 126.4871 estimate D2E/DX2 ! ! A39 A(16,15,18) 107.1114 estimate D2E/DX2 ! ! A40 A(17,15,18) 121.4337 estimate D2E/DX2 ! ! A41 A(3,16,15) 110.2328 estimate D2E/DX2 ! ! A42 A(3,16,20) 85.4732 estimate D2E/DX2 ! ! A43 A(15,16,19) 126.2976 estimate D2E/DX2 ! ! A44 A(15,16,20) 107.5993 estimate D2E/DX2 ! ! A45 A(19,16,20) 119.5562 estimate D2E/DX2 ! ! A46 A(10,17,15) 87.3481 estimate D2E/DX2 ! ! A47 A(12,17,15) 108.7953 estimate D2E/DX2 ! ! A48 A(15,18,21) 108.9237 estimate D2E/DX2 ! ! A49 A(15,18,22) 134.8842 estimate D2E/DX2 ! ! A50 A(21,18,22) 116.1905 estimate D2E/DX2 ! ! A51 A(5,19,16) 112.5552 estimate D2E/DX2 ! ! A52 A(16,20,21) 108.7117 estimate D2E/DX2 ! ! A53 A(16,20,23) 134.9852 estimate D2E/DX2 ! ! A54 A(21,20,23) 116.2962 estimate D2E/DX2 ! ! A55 A(18,21,20) 107.6423 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -1.5421 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 158.9697 estimate D2E/DX2 ! ! D3 D(2,1,3,16) -107.3833 estimate D2E/DX2 ! ! D4 D(2,1,3,19) -107.2315 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 167.5613 estimate D2E/DX2 ! ! D6 D(8,1,3,5) -31.9269 estimate D2E/DX2 ! ! D7 D(8,1,3,16) 61.72 estimate D2E/DX2 ! ! D8 D(8,1,3,19) 61.8719 estimate D2E/DX2 ! ! D9 D(2,1,8,9) -1.0195 estimate D2E/DX2 ! ! D10 D(2,1,8,10) 168.9916 estimate D2E/DX2 ! ! D11 D(3,1,8,9) -170.3094 estimate D2E/DX2 ! ! D12 D(3,1,8,10) -0.2983 estimate D2E/DX2 ! ! D13 D(1,3,5,6) 154.7657 estimate D2E/DX2 ! ! D14 D(1,3,5,7) -90.6567 estimate D2E/DX2 ! ! D15 D(1,3,5,12) 30.3171 estimate D2E/DX2 ! ! D16 D(4,3,5,6) -43.7937 estimate D2E/DX2 ! ! D17 D(4,3,5,7) 70.7839 estimate D2E/DX2 ! ! D18 D(4,3,5,12) -168.2424 estimate D2E/DX2 ! ! D19 D(16,3,5,6) 53.3083 estimate D2E/DX2 ! ! D20 D(16,3,5,7) 167.8859 estimate D2E/DX2 ! ! D21 D(16,3,5,12) -71.1404 estimate D2E/DX2 ! ! D22 D(1,3,16,15) -59.4195 estimate D2E/DX2 ! ! D23 D(1,3,16,20) 47.6822 estimate D2E/DX2 ! ! D24 D(4,3,16,15) 177.3243 estimate D2E/DX2 ! ! D25 D(4,3,16,20) -75.5739 estimate D2E/DX2 ! ! D26 D(5,3,16,15) 62.0266 estimate D2E/DX2 ! ! D27 D(5,3,16,20) 169.1283 estimate D2E/DX2 ! ! D28 D(3,5,12,10) 1.3555 estimate D2E/DX2 ! ! D29 D(3,5,12,13) 125.6002 estimate D2E/DX2 ! ! D30 D(3,5,12,14) -118.2375 estimate D2E/DX2 ! ! D31 D(3,5,12,17) 71.242 estimate D2E/DX2 ! ! D32 D(6,5,12,10) -124.0105 estimate D2E/DX2 ! ! D33 D(6,5,12,13) 0.2341 estimate D2E/DX2 ! ! D34 D(6,5,12,14) 116.3964 estimate D2E/DX2 ! ! D35 D(6,5,12,17) -54.1241 estimate D2E/DX2 ! ! D36 D(7,5,12,10) 119.3014 estimate D2E/DX2 ! ! D37 D(7,5,12,13) -116.4539 estimate D2E/DX2 ! ! D38 D(7,5,12,14) -0.2916 estimate D2E/DX2 ! ! D39 D(7,5,12,17) -170.8121 estimate D2E/DX2 ! ! D40 D(19,5,12,10) -64.8898 estimate D2E/DX2 ! ! D41 D(19,5,12,13) 59.3548 estimate D2E/DX2 ! ! D42 D(19,5,12,14) 175.5172 estimate D2E/DX2 ! ! D43 D(19,5,12,17) 4.9966 estimate D2E/DX2 ! ! D44 D(6,5,19,16) 134.447 estimate D2E/DX2 ! ! D45 D(7,5,19,16) -153.0915 estimate D2E/DX2 ! ! D46 D(12,5,19,16) 33.1781 estimate D2E/DX2 ! ! D47 D(1,8,10,11) -169.5744 estimate D2E/DX2 ! ! D48 D(1,8,10,12) 32.6691 estimate D2E/DX2 ! ! D49 D(1,8,10,17) -57.932 estimate D2E/DX2 ! ! D50 D(9,8,10,11) 0.3417 estimate D2E/DX2 ! ! D51 D(9,8,10,12) -157.4148 estimate D2E/DX2 ! ! D52 D(9,8,10,17) 111.9841 estimate D2E/DX2 ! ! D53 D(8,10,12,5) -31.6149 estimate D2E/DX2 ! ! D54 D(8,10,12,13) -156.0927 estimate D2E/DX2 ! ! D55 D(8,10,12,14) 88.55 estimate D2E/DX2 ! ! D56 D(11,10,12,5) 169.404 estimate D2E/DX2 ! ! D57 D(11,10,12,13) 44.9262 estimate D2E/DX2 ! ! D58 D(11,10,12,14) -70.4311 estimate D2E/DX2 ! ! D59 D(8,10,17,15) -8.0867 estimate D2E/DX2 ! ! D60 D(11,10,17,15) 118.6839 estimate D2E/DX2 ! ! D61 D(5,12,17,15) -43.821 estimate D2E/DX2 ! ! D62 D(13,12,17,15) -147.9784 estimate D2E/DX2 ! ! D63 D(14,12,17,15) 151.6423 estimate D2E/DX2 ! ! D64 D(17,15,16,3) -63.0254 estimate D2E/DX2 ! ! D65 D(17,15,16,19) -3.6129 estimate D2E/DX2 ! ! D66 D(17,15,16,20) -154.6682 estimate D2E/DX2 ! ! D67 D(18,15,16,3) 91.9862 estimate D2E/DX2 ! ! D68 D(18,15,16,19) 151.3987 estimate D2E/DX2 ! ! D69 D(18,15,16,20) 0.3434 estimate D2E/DX2 ! ! D70 D(16,15,17,10) 89.1048 estimate D2E/DX2 ! ! D71 D(16,15,17,12) 50.4508 estimate D2E/DX2 ! ! D72 D(18,15,17,10) -62.6544 estimate D2E/DX2 ! ! D73 D(18,15,17,12) -101.3084 estimate D2E/DX2 ! ! D74 D(16,15,18,21) 0.3334 estimate D2E/DX2 ! ! D75 D(16,15,18,22) -179.1866 estimate D2E/DX2 ! ! D76 D(17,15,18,21) 156.877 estimate D2E/DX2 ! ! D77 D(17,15,18,22) -22.643 estimate D2E/DX2 ! ! D78 D(15,16,19,5) -45.0205 estimate D2E/DX2 ! ! D79 D(20,16,19,5) 102.9522 estimate D2E/DX2 ! ! D80 D(3,16,20,21) -110.7191 estimate D2E/DX2 ! ! D81 D(3,16,20,23) 68.249 estimate D2E/DX2 ! ! D82 D(15,16,20,21) -0.913 estimate D2E/DX2 ! ! D83 D(15,16,20,23) 178.0552 estimate D2E/DX2 ! ! D84 D(19,16,20,21) -154.2717 estimate D2E/DX2 ! ! D85 D(19,16,20,23) 24.6964 estimate D2E/DX2 ! ! D86 D(15,18,21,20) -0.9025 estimate D2E/DX2 ! ! D87 D(22,18,21,20) 178.7186 estimate D2E/DX2 ! ! D88 D(16,20,21,18) 1.111 estimate D2E/DX2 ! ! D89 D(23,20,21,18) -178.075 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012480 -0.102476 0.021956 2 1 0 0.009211 -0.132342 1.121184 3 6 0 1.184839 -0.105194 -0.700215 4 1 0 2.159351 -0.112250 -0.184966 5 6 0 1.213627 -0.518663 -2.112911 6 1 0 2.080040 -0.049582 -2.653881 7 1 0 1.416960 -1.626300 -2.085717 8 6 0 -1.177973 0.177059 -0.683500 9 1 0 -2.111260 0.347940 -0.127676 10 6 0 -1.110390 0.438575 -2.051582 11 1 0 -1.982945 0.825305 -2.603225 12 6 0 -0.075041 -0.236332 -2.881349 13 1 0 0.137480 0.366873 -3.805767 14 1 0 -0.505090 -1.214162 -3.239030 15 6 0 0.126606 2.253243 -2.181321 16 6 0 1.250210 1.973706 -1.417078 17 1 0 -0.148954 1.783146 -3.116283 18 6 0 -0.902164 2.812744 -1.260013 19 1 0 2.018156 1.173378 -1.625964 20 6 0 0.940499 2.344682 -0.008869 21 8 0 -0.368325 2.864607 0.044309 22 8 0 -2.049703 3.207062 -1.388303 23 8 0 1.540768 2.282055 1.051605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099638 0.000000 3 C 1.376939 2.168024 0.000000 4 H 2.156842 2.515856 1.102364 0.000000 5 C 2.484677 3.472640 1.472242 2.185529 0.000000 6 H 3.381968 4.306541 2.149719 2.470983 1.123991 7 H 2.955822 3.807608 2.070570 2.540934 1.126474 8 C 1.411732 2.182205 2.379669 3.386735 2.871758 9 H 2.176128 2.507333 3.376003 4.295716 3.968253 10 C 2.419324 3.412608 2.718446 3.805110 2.514183 11 H 3.425504 4.330935 3.810791 4.887290 3.502103 12 C 2.907706 4.004770 2.522269 3.504053 1.526720 13 H 3.858416 4.953838 3.311233 4.174652 2.192722 14 H 3.483928 4.521759 3.245189 4.200090 2.169297 15 C 3.227517 4.075700 2.979220 3.703112 2.978213 16 C 2.813064 3.523959 2.199998 2.587634 2.587938 17 H 3.664721 4.652981 3.343982 4.184903 2.856870 18 C 3.313386 3.895412 3.630884 4.368545 4.037608 19 H 2.892436 3.645214 1.784987 1.936298 1.935817 20 C 2.617395 2.877493 2.557255 2.748295 3.563753 21 O 2.991504 3.206852 3.433126 3.911955 4.313083 22 O 4.146622 4.657067 4.680467 5.493814 5.005538 23 O 3.013608 2.860039 2.982368 2.764860 4.238538 6 7 8 9 10 6 H 0.000000 7 H 1.802366 0.000000 8 C 3.814239 3.457165 0.000000 9 H 4.909860 4.492202 1.099620 0.000000 10 C 3.283276 3.263797 1.394491 2.170569 0.000000 11 H 4.156421 4.223450 2.180263 2.524418 1.102372 12 C 2.175084 2.188860 2.493570 3.474230 1.488610 13 H 2.296479 2.927179 3.393376 4.311096 2.153947 14 H 2.895089 2.279092 2.986470 3.834119 2.123196 15 C 3.056504 4.089621 2.873314 3.585482 2.200002 16 C 2.512369 3.665369 3.108400 3.950336 2.886460 17 H 2.922520 3.890819 3.091412 3.852562 1.966169 18 C 4.362261 5.075946 2.712061 2.969741 2.511298 19 H 1.598773 2.900174 3.477950 4.469708 3.241741 20 C 3.745283 4.506552 3.105100 3.648880 3.465842 21 O 4.665535 5.281335 2.899682 3.066107 3.290752 22 O 5.409455 5.988784 3.230724 3.125308 2.997794 23 O 4.411119 5.013318 3.851384 4.297536 4.478485 11 12 13 14 15 11 H 0.000000 12 C 2.201027 0.000000 13 H 2.480417 1.124086 0.000000 14 H 2.597639 1.126512 1.798266 0.000000 15 C 2.582095 2.593970 2.489445 3.679767 0.000000 16 C 3.630298 2.963891 3.086409 4.069778 1.387333 17 H 2.131716 2.034440 1.601019 3.020887 1.082164 18 C 2.631012 3.551018 3.680219 4.504459 1.490039 19 H 4.133401 2.818643 2.989805 3.830026 2.247774 20 C 4.193533 3.993006 4.355801 5.018868 2.321708 21 O 3.711494 4.273326 4.617099 5.237879 2.360541 22 O 2.674558 4.240925 4.323723 5.035698 2.504990 23 O 5.281710 4.941785 5.406589 5.900730 3.528809 16 17 18 19 20 16 C 0.000000 17 H 2.209360 0.000000 18 C 2.315462 2.252362 0.000000 19 H 1.128672 2.699858 3.368933 0.000000 20 C 1.488823 3.340397 2.275928 2.268985 0.000000 21 O 2.355634 3.347690 1.410295 3.368287 1.409315 22 O 3.522985 2.937057 1.220161 4.554101 3.404093 23 O 2.504775 4.524971 3.404868 2.937080 1.220185 21 22 23 21 O 0.000000 22 O 2.235327 0.000000 23 O 2.235766 4.438499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.718663 0.818486 1.405205 2 1 0 0.248632 1.495577 2.133095 3 6 0 1.297057 1.287259 0.246898 4 1 0 1.279428 2.363392 0.008503 5 6 0 2.298041 0.493853 -0.485244 6 1 0 2.320434 0.775738 -1.573085 7 1 0 3.289349 0.810108 -0.053695 8 6 0 0.539628 -0.577410 1.516598 9 1 0 -0.058463 -0.983839 2.345011 10 6 0 0.943744 -1.399290 0.465024 11 1 0 0.670477 -2.466876 0.436625 12 6 0 2.123956 -1.017561 -0.357986 13 1 0 2.063017 -1.497450 -1.372659 14 1 0 3.040704 -1.447443 0.135779 15 6 0 -0.306218 -0.747789 -1.224104 16 6 0 -0.167961 0.632222 -1.257975 17 1 0 0.463545 -1.477122 -1.440015 18 6 0 -1.426232 -1.053396 -0.290086 19 1 0 0.784068 1.203562 -1.460737 20 6 0 -1.190162 1.209651 -0.342402 21 8 0 -1.944651 0.157388 0.214069 22 8 0 -1.955605 -2.075682 0.114252 23 8 0 -1.485281 2.336819 0.019880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261400 0.9947663 0.7388246 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.1276908876 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.272256873189E-01 A.U. after 16 cycles Convg = 0.6109D-08 -V/T = 1.0006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58099 -1.46397 -1.44584 -1.36977 -1.24191 Alpha occ. eigenvalues -- -1.20795 -1.19382 -0.96612 -0.91212 -0.87223 Alpha occ. eigenvalues -- -0.82933 -0.81830 -0.70102 -0.66160 -0.65039 Alpha occ. eigenvalues -- -0.64691 -0.63281 -0.60956 -0.59123 -0.57713 Alpha occ. eigenvalues -- -0.56839 -0.54515 -0.53318 -0.53170 -0.51606 Alpha occ. eigenvalues -- -0.47145 -0.46930 -0.46527 -0.45590 -0.44649 Alpha occ. eigenvalues -- -0.43165 -0.42159 -0.38756 -0.34427 Alpha virt. eigenvalues -- -0.04101 -0.02905 0.02963 0.05119 0.05728 Alpha virt. eigenvalues -- 0.06511 0.08631 0.10018 0.10588 0.10793 Alpha virt. eigenvalues -- 0.11019 0.12219 0.13165 0.13229 0.13380 Alpha virt. eigenvalues -- 0.13738 0.13961 0.14186 0.14575 0.15133 Alpha virt. eigenvalues -- 0.15574 0.15751 0.17217 0.17867 0.18771 Alpha virt. eigenvalues -- 0.19382 0.22629 0.22965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137840 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.836557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156632 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854038 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907751 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895380 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842240 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.169167 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850083 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142309 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.908987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896435 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.183860 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.213760 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.797604 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.674938 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.777827 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.675208 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257778 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267076 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.268852 Mulliken atomic charges: 1 1 C -0.137840 2 H 0.163443 3 C -0.156632 4 H 0.145962 5 C -0.149155 6 H 0.092249 7 H 0.104620 8 C -0.136524 9 H 0.157760 10 C -0.169167 11 H 0.149917 12 C -0.142309 13 H 0.091013 14 H 0.103565 15 C -0.183860 16 C -0.213760 17 H 0.202396 18 C 0.325062 19 H 0.222173 20 C 0.324792 21 O -0.257778 22 O -0.267076 23 O -0.268852 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025602 3 C -0.010671 5 C 0.047715 8 C 0.021236 10 C -0.019250 12 C 0.052270 15 C 0.018536 16 C 0.008413 18 C 0.325062 20 C 0.324792 21 O -0.257778 22 O -0.267076 23 O -0.268852 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8130 Y= -0.4751 Z= -1.3615 Tot= 5.9892 N-N= 4.791276908876D+02 E-N=-8.597635107315D+02 KE=-4.731548328305D+01 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 0.012214358 -0.000202687 -0.005050690 2 1 0.000068848 0.000638931 0.000535142 3 6 -0.011257054 -0.046436574 0.034192003 4 1 0.001556545 -0.003157123 0.005843032 5 6 -0.007336640 -0.025023244 -0.019874736 6 1 0.002533826 -0.009381635 -0.008432068 7 1 -0.001349745 -0.001886830 -0.004569707 8 6 -0.011900618 0.006950287 -0.029909758 9 1 -0.000417449 0.001670623 0.000515389 10 6 -0.025811042 -0.050888218 0.028968271 11 1 -0.002778770 -0.000302056 0.002448099 12 6 0.002984216 -0.019782550 0.001940955 13 1 0.003306172 -0.010704613 -0.006051159 14 1 -0.000294282 0.000062788 0.000469462 15 6 0.018708810 0.001513323 0.033711569 16 6 -0.014631436 0.004831586 -0.007291149 17 1 0.008359454 0.043988016 -0.024050211 18 6 0.001755209 0.019780064 -0.000550922 19 1 0.017746108 0.064129727 -0.005307440 20 6 0.006206525 0.018112090 0.000959197 21 8 0.000070762 0.002001581 -0.000428846 22 8 -0.001809871 0.001832401 -0.000480221 23 8 0.002076075 0.002254114 0.002413788 ------------------------------------------------------------------- Cartesian Forces: Max 0.064129727 RMS 0.017156849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037024119 RMS 0.007402823 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01008 0.01040 0.01056 0.01237 0.01361 Eigenvalues --- 0.01827 0.02094 0.02163 0.02288 0.02296 Eigenvalues --- 0.02593 0.02854 0.03303 0.03624 0.03712 Eigenvalues --- 0.04348 0.04618 0.04896 0.05032 0.05522 Eigenvalues --- 0.06543 0.06881 0.08006 0.08404 0.09382 Eigenvalues --- 0.09614 0.10600 0.11621 0.11854 0.13002 Eigenvalues --- 0.14855 0.15426 0.15776 0.15815 0.16341 Eigenvalues --- 0.23842 0.24996 0.24999 0.25030 0.25680 Eigenvalues --- 0.27524 0.30460 0.30912 0.30916 0.31153 Eigenvalues --- 0.31162 0.31603 0.32291 0.33111 0.33421 Eigenvalues --- 0.33422 0.33722 0.33724 0.37600 0.39587 Eigenvalues --- 0.42575 0.42873 0.44006 0.47670 0.95301 Eigenvalues --- 0.953121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75939005D-02 EMin= 1.00814401D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05261374 RMS(Int)= 0.00146112 Iteration 2 RMS(Cart)= 0.00142053 RMS(Int)= 0.00081870 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00081870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081870 Iteration 1 RMS(Cart)= 0.00005892 RMS(Int)= 0.00003302 Iteration 2 RMS(Cart)= 0.00002506 RMS(Int)= 0.00003680 Iteration 3 RMS(Cart)= 0.00001132 RMS(Int)= 0.00004070 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00004295 Iteration 5 RMS(Cart)= 0.00000272 RMS(Int)= 0.00004415 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00004478 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00004512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00052 0.00000 0.00092 0.00092 2.07893 R2 2.60204 -0.00674 0.00000 -0.00904 -0.00875 2.59329 R3 2.66779 0.01492 0.00000 0.01416 0.01443 2.68222 R4 2.08317 0.00413 0.00000 0.00736 0.00736 2.09052 R5 2.78213 0.01327 0.00000 0.04199 0.04166 2.82379 R6 4.15739 0.03202 0.00000 0.00000 0.00000 4.15739 R7 3.37314 0.02464 0.00000 0.09126 0.09091 3.46405 R8 2.12404 0.00210 0.00000 0.00397 0.00397 2.12801 R9 2.12873 0.00150 0.00000 0.00286 0.00286 2.13159 R10 2.88508 -0.00292 0.00000 -0.00460 -0.00525 2.87984 R11 3.65816 0.03702 0.00000 0.17913 0.17901 3.83717 R12 2.07798 0.00087 0.00000 0.00155 0.00155 2.07953 R13 2.63521 -0.02190 0.00000 -0.03440 -0.03443 2.60078 R14 2.08318 0.00087 0.00000 0.00155 0.00155 2.08473 R15 2.81307 0.00434 0.00000 0.01130 0.01116 2.82423 R16 4.15740 0.03691 0.00000 0.00000 0.00000 4.15741 R17 3.71552 0.01662 0.00000 0.01594 0.01528 3.73080 R18 2.12422 -0.00014 0.00000 -0.00027 -0.00027 2.12394 R19 2.12880 -0.00009 0.00000 -0.00017 -0.00017 2.12863 R20 3.84453 0.02448 0.00000 0.14863 0.14829 3.99283 R21 2.62168 -0.00903 0.00000 -0.01116 -0.00959 2.61209 R22 2.04499 0.01716 0.00000 0.01966 0.01969 2.06468 R23 2.81577 0.00695 0.00000 0.01129 0.01178 2.82754 R24 2.13288 -0.00431 0.00000 -0.03139 -0.03085 2.10203 R25 2.81347 0.00807 0.00000 0.01125 0.01148 2.82495 R26 2.66507 -0.00178 0.00000 0.00239 0.00150 2.66657 R27 2.30577 0.00234 0.00000 0.00159 0.00159 2.30736 R28 2.66322 0.00008 0.00000 0.00406 0.00302 2.66624 R29 2.30582 0.00300 0.00000 0.00204 0.00204 2.30786 A1 2.12558 -0.00052 0.00000 -0.00282 -0.00271 2.12286 A2 2.09716 -0.00002 0.00000 -0.00201 -0.00189 2.09527 A3 2.04460 0.00062 0.00000 0.00489 0.00464 2.04924 A4 2.10313 0.00365 0.00000 0.00277 0.00265 2.10578 A5 2.11819 -0.00508 0.00000 -0.01559 -0.01533 2.10286 A6 1.76637 -0.00203 0.00000 -0.01579 -0.01585 1.75052 A7 2.30242 -0.00823 0.00000 -0.02258 -0.02285 2.27957 A8 2.01464 0.00107 0.00000 0.00574 0.00540 2.02004 A9 1.70327 -0.00102 0.00000 0.00424 0.00372 1.70698 A10 1.40432 0.00376 0.00000 0.00673 0.00736 1.41168 A11 1.52291 0.00396 0.00000 0.03470 0.03515 1.55806 A12 1.93874 0.00372 0.00000 0.01934 0.01941 1.95815 A13 1.83021 0.00276 0.00000 0.01996 0.02014 1.85035 A14 1.99822 -0.00030 0.00000 -0.00862 -0.00857 1.98966 A15 1.85755 -0.00234 0.00000 -0.01598 -0.01634 1.84121 A16 1.90839 -0.00156 0.00000 -0.00745 -0.00763 1.90076 A17 0.97149 0.00766 0.00000 0.03783 0.03798 1.00946 A18 1.92447 -0.00237 0.00000 -0.00727 -0.00732 1.91715 A19 2.46285 0.00674 0.00000 0.01836 0.01869 2.48154 A20 1.89206 -0.00421 0.00000 -0.01024 -0.01058 1.88148 A21 2.08735 -0.00094 0.00000 0.00036 0.00064 2.08799 A22 2.07889 0.00219 0.00000 0.00006 -0.00051 2.07837 A23 2.10353 -0.00123 0.00000 -0.00088 -0.00058 2.10295 A24 2.11574 -0.00208 0.00000 -0.01343 -0.01343 2.10231 A25 2.08925 0.00058 0.00000 -0.00453 -0.00412 2.08513 A26 2.32293 -0.00521 0.00000 -0.02281 -0.02344 2.29950 A27 2.01599 0.00119 0.00000 0.00994 0.00921 2.02520 A28 1.44664 0.00283 0.00000 0.00149 0.00119 1.44783 A29 1.97181 0.00166 0.00000 0.00372 0.00344 1.97525 A30 1.93219 -0.00330 0.00000 -0.01516 -0.01532 1.91687 A31 1.89813 0.00023 0.00000 0.00607 0.00577 1.90390 A32 1.84664 -0.00364 0.00000 -0.01383 -0.01352 1.83312 A33 1.92474 0.00365 0.00000 0.00919 0.00935 1.93410 A34 1.88075 -0.00045 0.00000 0.00862 0.00910 1.88984 A35 1.85132 -0.00200 0.00000 -0.01284 -0.01291 1.83840 A36 0.90107 0.00633 0.00000 0.04819 0.04806 0.94914 A37 2.51682 0.00366 0.00000 0.01424 0.01370 2.53052 A38 2.20762 -0.00488 0.00000 -0.00363 -0.00578 2.20184 A39 1.86945 0.00306 0.00000 0.00465 0.00337 1.87282 A40 2.11942 0.00623 0.00000 0.05069 0.04627 2.16569 A41 1.92393 -0.00308 0.00000 -0.00890 -0.00959 1.91434 A42 1.49179 0.01652 0.00000 0.07284 0.07164 1.56342 A43 2.20431 -0.00178 0.00000 0.01626 0.01460 2.21891 A44 1.87796 -0.00259 0.00000 0.00088 0.00067 1.87863 A45 2.08665 0.00920 0.00000 0.03863 0.03340 2.12005 A46 1.52451 0.00806 0.00000 -0.01246 -0.01202 1.51249 A47 1.89884 0.00711 0.00000 -0.01772 -0.01709 1.88174 A48 1.90108 -0.00083 0.00000 -0.00526 -0.00419 1.89689 A49 2.35417 0.00039 0.00000 0.00263 0.00191 2.35609 A50 2.02791 0.00047 0.00000 0.00283 0.00208 2.02998 A51 1.96446 0.00810 0.00000 -0.02518 -0.02481 1.93965 A52 1.89738 0.00162 0.00000 -0.00339 -0.00278 1.89460 A53 2.35594 -0.00036 0.00000 0.00295 0.00234 2.35827 A54 2.02975 -0.00124 0.00000 0.00099 0.00037 2.03012 A55 1.87871 -0.00122 0.00000 0.00337 0.00301 1.88173 D1 -0.02692 0.00137 0.00000 0.00728 0.00721 -0.01970 D2 2.77454 0.00034 0.00000 -0.01628 -0.01611 2.75843 D3 -1.87419 0.00260 0.00000 0.01164 0.01230 -1.86189 D4 -1.87154 -0.00154 0.00000 0.01300 0.01231 -1.85923 D5 2.92450 0.00183 0.00000 0.00747 0.00727 2.93176 D6 -0.55723 0.00080 0.00000 -0.01609 -0.01606 -0.57329 D7 1.07722 0.00306 0.00000 0.01183 0.01236 1.08957 D8 1.07987 -0.00108 0.00000 0.01319 0.01236 1.09223 D9 -0.01779 0.00082 0.00000 0.00460 0.00461 -0.01318 D10 2.94946 0.00086 0.00000 0.00159 0.00165 2.95111 D11 -2.97246 0.00042 0.00000 0.00452 0.00467 -2.96779 D12 -0.00521 0.00047 0.00000 0.00151 0.00170 -0.00350 D13 2.70117 -0.00079 0.00000 0.00652 0.00607 2.70724 D14 -1.58226 -0.00029 0.00000 0.00776 0.00755 -1.57471 D15 0.52913 -0.00150 0.00000 0.00748 0.00727 0.53641 D16 -0.76434 -0.00121 0.00000 -0.01621 -0.01642 -0.78077 D17 1.23541 -0.00071 0.00000 -0.01496 -0.01494 1.22047 D18 -2.93638 -0.00192 0.00000 -0.01524 -0.01522 -2.95160 D19 0.93041 -0.00045 0.00000 0.00497 0.00473 0.93513 D20 2.93016 0.00005 0.00000 0.00622 0.00621 2.93637 D21 -1.24163 -0.00116 0.00000 0.00594 0.00593 -1.23570 D22 -1.03707 0.00571 0.00000 0.02339 0.02332 -1.01375 D23 0.83221 0.00881 0.00000 0.05036 0.04969 0.88190 D24 3.09489 0.00275 0.00000 0.02364 0.02388 3.11877 D25 -1.31901 0.00586 0.00000 0.05062 0.05025 -1.26876 D26 1.08257 0.00119 0.00000 0.01348 0.01356 1.09612 D27 2.95185 0.00430 0.00000 0.04045 0.03993 2.99178 D28 0.02366 -0.00033 0.00000 0.00835 0.00845 0.03211 D29 2.19214 0.00318 0.00000 0.01155 0.01151 2.20365 D30 -2.06363 -0.00096 0.00000 -0.00896 -0.00924 -2.07287 D31 1.24341 -0.00240 0.00000 -0.03530 -0.03512 1.20828 D32 -2.16439 -0.00380 0.00000 -0.00491 -0.00478 -2.16917 D33 0.00409 -0.00030 0.00000 -0.00170 -0.00172 0.00237 D34 2.03150 -0.00444 0.00000 -0.02221 -0.02247 2.00904 D35 -0.94464 -0.00588 0.00000 -0.04856 -0.04835 -0.99300 D36 2.08220 0.00133 0.00000 0.02307 0.02339 2.10560 D37 -2.03250 0.00483 0.00000 0.02628 0.02645 -2.00605 D38 -0.00509 0.00069 0.00000 0.00577 0.00570 0.00061 D39 -2.98123 -0.00075 0.00000 -0.02058 -0.02018 -3.00142 D40 -1.13254 0.00327 0.00000 0.03227 0.03238 -1.10017 D41 1.03594 0.00678 0.00000 0.03547 0.03544 1.07137 D42 3.06335 0.00264 0.00000 0.01496 0.01469 3.07804 D43 0.08721 0.00120 0.00000 -0.01138 -0.01120 0.07601 D44 2.34654 0.00304 0.00000 0.03813 0.03888 2.38542 D45 -2.67195 0.00265 0.00000 0.04413 0.04501 -2.62694 D46 0.57907 0.00075 0.00000 0.03314 0.03411 0.61318 D47 -2.95963 0.00026 0.00000 0.00189 0.00170 -2.95793 D48 0.57018 0.00090 0.00000 0.02368 0.02362 0.59381 D49 -1.01110 -0.00282 0.00000 -0.03564 -0.03542 -1.04653 D50 0.00596 0.00034 0.00000 -0.00102 -0.00116 0.00480 D51 -2.74741 0.00098 0.00000 0.02077 0.02076 -2.72665 D52 1.95449 -0.00274 0.00000 -0.03855 -0.03829 1.91621 D53 -0.55178 -0.00111 0.00000 -0.02755 -0.02784 -0.57962 D54 -2.72433 -0.00080 0.00000 -0.01744 -0.01742 -2.74175 D55 1.54549 -0.00010 0.00000 -0.01185 -0.01217 1.53332 D56 2.95666 0.00020 0.00000 -0.00213 -0.00213 2.95453 D57 0.78411 0.00051 0.00000 0.00797 0.00829 0.79240 D58 -1.22925 0.00120 0.00000 0.01357 0.01354 -1.21571 D59 -0.14114 0.00083 0.00000 0.04030 0.03878 -0.10236 D60 2.07143 -0.00202 0.00000 0.00973 0.00866 2.08009 D61 -0.76482 -0.00164 0.00000 -0.01544 -0.01628 -0.78110 D62 -2.58271 -0.00072 0.00000 -0.01080 -0.01122 -2.59393 D63 2.64666 -0.00264 0.00000 -0.05420 -0.05498 2.59168 D64 -1.10000 0.00282 0.00000 -0.04896 -0.04850 -1.14850 D65 -0.06306 -0.00105 0.00000 -0.00312 -0.00245 -0.06550 D66 -2.69947 -0.01361 0.00000 -0.12759 -0.12555 -2.82502 D67 1.60546 0.01524 0.00000 0.08709 0.08533 1.69079 D68 2.64240 0.01137 0.00000 0.13294 0.13138 2.77379 D69 0.00599 -0.00119 0.00000 0.00846 0.00828 0.01427 D70 1.55517 -0.00031 0.00000 0.02694 0.02693 1.58210 D71 0.88053 0.00213 0.00000 0.04395 0.04428 0.92481 D72 -1.09353 -0.01309 0.00000 -0.11398 -0.11564 -1.20917 D73 -1.76816 -0.01065 0.00000 -0.09697 -0.09829 -1.86645 D74 0.00582 0.00035 0.00000 -0.01652 -0.01662 -0.01080 D75 -3.12740 -0.00362 0.00000 -0.04850 -0.04951 3.10627 D76 2.73802 0.00870 0.00000 0.09553 0.09829 2.83631 D77 -0.39520 0.00473 0.00000 0.06355 0.06540 -0.32980 D78 -0.78576 0.00163 0.00000 -0.04096 -0.04169 -0.82744 D79 1.79686 0.01206 0.00000 0.08630 0.08760 1.88445 D80 -1.93241 -0.00015 0.00000 -0.01093 -0.01043 -1.94285 D81 1.19117 0.00203 0.00000 0.03002 0.03036 1.22154 D82 -0.01593 0.00163 0.00000 0.00224 0.00264 -0.01330 D83 3.10765 0.00382 0.00000 0.04319 0.04343 -3.13210 D84 -2.69255 -0.00648 0.00000 -0.10568 -0.10636 -2.79891 D85 0.43103 -0.00430 0.00000 -0.06473 -0.06557 0.36547 D86 -0.01575 0.00069 0.00000 0.01777 0.01811 0.00236 D87 3.11923 0.00382 0.00000 0.04303 0.04407 -3.11989 D88 0.01939 -0.00139 0.00000 -0.01254 -0.01304 0.00635 D89 -3.10800 -0.00312 0.00000 -0.04488 -0.04519 3.13000 Item Value Threshold Converged? Maximum Force 0.030937 0.000450 NO RMS Force 0.005736 0.000300 NO Maximum Displacement 0.265228 0.001800 NO RMS Displacement 0.052058 0.001200 NO Predicted change in Energy=-2.710433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001314 -0.132967 -0.005394 2 1 0 -0.017280 -0.165947 1.094077 3 6 0 1.181719 -0.121175 -0.705209 4 1 0 2.152231 -0.126053 -0.174278 5 6 0 1.220914 -0.560119 -2.133035 6 1 0 2.081098 -0.100406 -2.695915 7 1 0 1.432041 -1.667982 -2.112391 8 6 0 -1.189880 0.136435 -0.728638 9 1 0 -2.132093 0.299258 -0.183947 10 6 0 -1.108950 0.397555 -2.077486 11 1 0 -1.986793 0.777463 -2.627115 12 6 0 -0.069247 -0.293526 -2.899074 13 1 0 0.155438 0.290619 -3.832636 14 1 0 -0.494825 -1.273457 -3.256063 15 6 0 0.085939 2.244286 -2.120491 16 6 0 1.219504 1.973282 -1.377376 17 1 0 -0.169144 1.808428 -3.089355 18 6 0 -0.906486 2.883779 -1.201269 19 1 0 2.016665 1.234396 -1.613798 20 6 0 0.957854 2.416816 0.026026 21 8 0 -0.339678 2.967459 0.088266 22 8 0 -2.030801 3.342521 -1.329037 23 8 0 1.598843 2.422408 1.065541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100122 0.000000 3 C 1.372310 2.162645 0.000000 4 H 2.157547 2.513383 1.106257 0.000000 5 C 2.489325 3.478900 1.494287 2.211897 0.000000 6 H 3.400804 4.332612 2.184542 2.522770 1.126093 7 H 2.973666 3.825974 2.106047 2.579244 1.127990 8 C 1.419368 2.188314 2.385664 3.397929 2.875664 9 H 2.184062 2.514397 3.380802 4.305393 3.972421 10 C 2.409919 3.401190 2.720182 3.812042 2.519621 11 H 3.413924 4.314658 3.813232 4.895331 3.510359 12 C 2.898990 3.995527 2.531336 3.519591 1.523943 13 H 3.853695 4.950837 3.317171 4.188601 2.178908 14 H 3.480478 4.514239 3.262731 4.221474 2.171130 15 C 3.183101 4.019120 2.966338 3.698083 3.025395 16 C 2.793314 3.494856 2.199996 2.593189 2.643698 17 H 3.648135 4.628426 3.351470 4.198651 2.908062 18 C 3.369715 3.919201 3.692753 4.412431 4.153848 19 H 2.918610 3.664762 1.833096 1.985300 2.030545 20 C 2.723481 2.960116 2.650701 2.816530 3.686853 21 O 3.120527 3.306635 3.533258 3.981000 4.451228 22 O 4.237988 4.715411 4.765148 5.555378 5.143021 23 O 3.198271 3.051598 3.127197 2.887567 4.389668 6 7 8 9 10 6 H 0.000000 7 H 1.794176 0.000000 8 C 3.824339 3.470613 0.000000 9 H 4.921452 4.504662 1.100439 0.000000 10 C 3.287373 3.274797 1.376272 2.154524 0.000000 11 H 4.162105 4.234804 2.156432 2.493765 1.103191 12 C 2.168536 2.182169 2.480217 3.461018 1.494517 13 H 2.270066 2.902598 3.386511 4.306484 2.165794 14 H 2.885341 2.275181 2.976369 3.819945 2.135059 15 C 3.131989 4.137378 2.829842 3.528881 2.200005 16 C 2.604049 3.720782 3.098387 3.931899 2.897372 17 H 2.976916 3.950149 3.067645 3.817350 1.974253 18 C 4.479395 5.197824 2.802070 3.035919 2.643872 19 H 1.719543 3.002362 3.502993 4.486775 3.268758 20 C 3.873893 4.635003 3.222176 3.751787 3.574053 21 O 4.798293 5.428553 3.066737 3.225856 3.447705 22 O 5.534421 6.140851 3.368474 3.253143 3.175344 23 O 4.554746 5.182506 4.027621 4.470891 4.616361 11 12 13 14 15 11 H 0.000000 12 C 2.213134 0.000000 13 H 2.505883 1.123943 0.000000 14 H 2.613010 1.126420 1.789305 0.000000 15 C 2.589295 2.659091 2.598669 3.741835 0.000000 16 C 3.643098 3.019083 3.160995 4.124282 1.382257 17 H 2.140187 2.112912 1.720919 3.103526 1.092583 18 C 2.763451 3.698484 3.843989 4.655562 1.496271 19 H 4.154909 2.887475 3.046001 3.910748 2.237034 20 C 4.289239 4.117900 4.478153 5.147864 2.323260 21 O 3.857766 4.430729 4.773268 5.403146 2.362782 22 O 2.875146 4.419678 4.512400 5.232581 2.512589 23 O 5.403548 5.086944 5.533542 6.059631 3.531489 16 17 18 19 20 16 C 0.000000 17 H 2.210519 0.000000 18 C 2.319451 2.294542 0.000000 19 H 1.112346 2.698990 3.381635 0.000000 20 C 1.494898 3.368362 2.280366 2.282153 0.000000 21 O 2.359564 3.386697 1.411090 3.384211 1.410911 22 O 3.527270 2.986290 1.221005 4.572446 3.409572 23 O 2.512659 4.556964 3.409980 2.960541 1.221266 21 22 23 21 O 0.000000 22 O 2.238150 0.000000 23 O 2.238306 4.444652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.779183 0.790069 1.414841 2 1 0 0.298450 1.417431 2.180075 3 6 0 1.286647 1.327316 0.258519 4 1 0 1.207023 2.412399 0.058372 5 6 0 2.333565 0.598912 -0.520125 6 1 0 2.334344 0.890202 -1.607892 7 1 0 3.325102 0.950630 -0.113296 8 6 0 0.680181 -0.623845 1.490006 9 1 0 0.131327 -1.087296 2.323636 10 6 0 1.087150 -1.381011 0.415205 11 1 0 0.863689 -2.460591 0.375157 12 6 0 2.240339 -0.918566 -0.415386 13 1 0 2.198138 -1.369832 -1.443893 14 1 0 3.188847 -1.314937 0.045099 15 6 0 -0.305642 -0.734439 -1.160263 16 6 0 -0.223935 0.645120 -1.188109 17 1 0 0.478470 -1.432840 -1.462160 18 6 0 -1.450988 -1.094516 -0.267316 19 1 0 0.661263 1.259952 -1.463282 20 6 0 -1.300432 1.180643 -0.299803 21 8 0 -2.024084 0.093471 0.234104 22 8 0 -1.978306 -2.139015 0.081699 23 8 0 -1.677993 2.295143 0.027043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354864 0.9345824 0.7003484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7082093167 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.151083166452E-02 A.U. after 14 cycles Convg = 0.3621D-08 -V/T = 1.0000 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 0.005782086 0.002406749 -0.003737228 2 1 -0.000495986 0.000914808 0.000047337 3 6 -0.004618741 -0.048893638 0.015127440 4 1 -0.001350152 -0.002362472 0.002056350 5 6 -0.003933589 -0.015482902 -0.005101480 6 1 0.000668213 -0.005133855 -0.001574347 7 1 -0.001658162 0.000222347 -0.001201854 8 6 -0.006359333 0.004374983 -0.007710523 9 1 0.000369483 0.001390739 0.001526435 10 6 -0.022588364 -0.047050707 0.007935585 11 1 -0.000921564 0.000187165 0.000635656 12 6 0.001862902 -0.010121271 0.000852559 13 1 0.001214838 -0.005351278 -0.003314887 14 1 -0.001147328 0.000330206 0.001950838 15 6 0.011363165 0.001578300 0.023112390 16 6 -0.014554876 0.007277854 0.000655560 17 1 0.007315090 0.040161673 -0.013740086 18 6 0.004105479 0.013723505 -0.004935629 19 1 0.016973103 0.050307843 -0.005905899 20 6 0.006760767 0.014532934 -0.002560421 21 8 0.000539285 -0.000500651 -0.002160510 22 8 0.002087693 -0.002080660 0.000175728 23 8 -0.001414010 -0.000431672 -0.002133015 ------------------------------------------------------------------- Cartesian Forces: Max 0.050307843 RMS 0.013318782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027655738 RMS 0.005035829 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.57D-02 DEPred=-2.71D-02 R= 9.49D-01 SS= 1.41D+00 RLast= 4.88D-01 DXNew= 5.0454D-01 1.4650D+00 Trust test= 9.49D-01 RLast= 4.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09207179 RMS(Int)= 0.01350906 Iteration 2 RMS(Cart)= 0.01148913 RMS(Int)= 0.00457837 Iteration 3 RMS(Cart)= 0.00010765 RMS(Int)= 0.00457690 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00457690 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00457690 Iteration 1 RMS(Cart)= 0.00033368 RMS(Int)= 0.00018045 Iteration 2 RMS(Cart)= 0.00013800 RMS(Int)= 0.00020097 Iteration 3 RMS(Cart)= 0.00006045 RMS(Int)= 0.00022134 Iteration 4 RMS(Cart)= 0.00002822 RMS(Int)= 0.00023266 Iteration 5 RMS(Cart)= 0.00001393 RMS(Int)= 0.00023853 Iteration 6 RMS(Cart)= 0.00000716 RMS(Int)= 0.00024154 Iteration 7 RMS(Cart)= 0.00000376 RMS(Int)= 0.00024311 Iteration 8 RMS(Cart)= 0.00000201 RMS(Int)= 0.00024393 Iteration 9 RMS(Cart)= 0.00000108 RMS(Int)= 0.00024436 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00024459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07893 0.00003 0.00183 0.00000 0.00183 2.08076 R2 2.59329 -0.00212 -0.01750 0.00000 -0.01607 2.57722 R3 2.68222 0.00651 0.02886 0.00000 0.02995 2.71217 R4 2.09052 -0.00019 0.01471 0.00000 0.01471 2.10524 R5 2.82379 -0.00129 0.08332 0.00000 0.08181 2.90561 R6 4.15739 0.02695 -0.00001 0.00000 0.00000 4.15739 R7 3.46405 0.02101 0.18183 0.00000 0.17959 3.64364 R8 2.12801 -0.00080 0.00794 0.00000 0.00794 2.13595 R9 2.13159 -0.00055 0.00573 0.00000 0.00573 2.13732 R10 2.87984 0.00133 -0.01049 0.00000 -0.01339 2.86645 R11 3.83717 0.02578 0.35802 0.00000 0.35782 4.19499 R12 2.07953 0.00064 0.00309 0.00000 0.00309 2.08262 R13 2.60078 -0.00496 -0.06886 0.00000 -0.06924 2.53154 R14 2.08473 0.00048 0.00310 0.00000 0.00310 2.08782 R15 2.82423 -0.00084 0.02233 0.00000 0.02214 2.84637 R16 4.15741 0.02766 0.00001 0.00000 0.00000 4.15741 R17 3.73080 0.01567 0.03055 0.00000 0.02733 3.75812 R18 2.12394 0.00022 -0.00054 0.00000 -0.00054 2.12340 R19 2.12863 -0.00047 -0.00035 0.00000 -0.00035 2.12828 R20 3.99283 0.01831 0.29658 0.00000 0.29407 4.28690 R21 2.61209 -0.00710 -0.01919 0.00000 -0.01155 2.60054 R22 2.06468 0.00554 0.03938 0.00000 0.03911 2.10379 R23 2.82754 -0.00303 0.02355 0.00000 0.02600 2.85354 R24 2.10203 -0.00358 -0.06170 0.00000 -0.05879 2.04324 R25 2.82495 -0.00097 0.02296 0.00000 0.02418 2.84913 R26 2.66657 -0.00305 0.00300 0.00000 -0.00153 2.66505 R27 2.30736 -0.00272 0.00319 0.00000 0.00319 2.31055 R28 2.66624 -0.00172 0.00603 0.00000 0.00091 2.66715 R29 2.30786 -0.00256 0.00409 0.00000 0.00409 2.31194 A1 2.12286 -0.00080 -0.00543 0.00000 -0.00490 2.11796 A2 2.09527 -0.00150 -0.00378 0.00000 -0.00314 2.09213 A3 2.04924 0.00243 0.00929 0.00000 0.00796 2.05721 A4 2.10578 0.00169 0.00530 0.00000 0.00447 2.11025 A5 2.10286 -0.00251 -0.03067 0.00000 -0.02928 2.07358 A6 1.75052 -0.00170 -0.03170 0.00000 -0.03187 1.71866 A7 2.27957 -0.00671 -0.04570 0.00000 -0.04719 2.23238 A8 2.02004 0.00074 0.01079 0.00000 0.00897 2.02901 A9 1.70698 0.00003 0.00743 0.00000 0.00468 1.71166 A10 1.41168 0.00246 0.01472 0.00000 0.01813 1.42980 A11 1.55806 0.00189 0.07029 0.00000 0.07246 1.63052 A12 1.95815 0.00156 0.03882 0.00000 0.03912 1.99727 A13 1.85035 -0.00031 0.04029 0.00000 0.04135 1.89170 A14 1.98966 0.00072 -0.01713 0.00000 -0.01696 1.97269 A15 1.84121 -0.00077 -0.03268 0.00000 -0.03494 1.80627 A16 1.90076 -0.00037 -0.01527 0.00000 -0.01601 1.88475 A17 1.00946 0.00264 0.07595 0.00000 0.07684 1.08630 A18 1.91715 -0.00101 -0.01463 0.00000 -0.01487 1.90228 A19 2.48154 0.00434 0.03738 0.00000 0.03907 2.52061 A20 1.88148 -0.00331 -0.02117 0.00000 -0.02292 1.85855 A21 2.08799 -0.00074 0.00128 0.00000 0.00271 2.09069 A22 2.07837 -0.00064 -0.00103 0.00000 -0.00419 2.07419 A23 2.10295 0.00146 -0.00115 0.00000 0.00053 2.10348 A24 2.10231 -0.00015 -0.02686 0.00000 -0.02718 2.07513 A25 2.08513 -0.00087 -0.00824 0.00000 -0.00604 2.07909 A26 2.29950 -0.00486 -0.04687 0.00000 -0.05042 2.24908 A27 2.02520 0.00139 0.01842 0.00000 0.01453 2.03973 A28 1.44783 0.00190 0.00238 0.00000 0.00070 1.44852 A29 1.97525 0.00190 0.00688 0.00000 0.00509 1.98034 A30 1.91687 -0.00146 -0.03064 0.00000 -0.03129 1.88558 A31 1.90390 0.00020 0.01154 0.00000 0.01013 1.91403 A32 1.83312 -0.00248 -0.02704 0.00000 -0.02513 1.80798 A33 1.93410 0.00192 0.01870 0.00000 0.01947 1.95357 A34 1.88984 -0.00212 0.01819 0.00000 0.02075 1.91059 A35 1.83840 -0.00066 -0.02582 0.00000 -0.02636 1.81205 A36 0.94914 0.00301 0.09613 0.00000 0.09520 1.04434 A37 2.53052 0.00244 0.02741 0.00000 0.02388 2.55441 A38 2.20184 -0.00142 -0.01156 0.00000 -0.02221 2.17963 A39 1.87282 0.00250 0.00674 0.00000 0.00046 1.87328 A40 2.16569 0.00089 0.09255 0.00000 0.06342 2.22911 A41 1.91434 -0.00225 -0.01917 0.00000 -0.02303 1.89130 A42 1.56342 0.01069 0.14327 0.00000 0.13691 1.70033 A43 2.21891 0.00025 0.02919 0.00000 0.01950 2.23841 A44 1.87863 -0.00151 0.00134 0.00000 0.00024 1.87888 A45 2.12005 0.00372 0.06681 0.00000 0.03657 2.15663 A46 1.51249 0.00626 -0.02404 0.00000 -0.02181 1.49068 A47 1.88174 0.00333 -0.03419 0.00000 -0.03185 1.84989 A48 1.89689 -0.00050 -0.00838 0.00000 -0.00320 1.89369 A49 2.35609 -0.00012 0.00383 0.00000 0.00015 2.35624 A50 2.02998 0.00060 0.00415 0.00000 -0.00013 2.02986 A51 1.93965 0.00315 -0.04961 0.00000 -0.04866 1.89099 A52 1.89460 0.00067 -0.00556 0.00000 -0.00258 1.89201 A53 2.35827 -0.00043 0.00467 0.00000 0.00144 2.35971 A54 2.03012 -0.00024 0.00074 0.00000 -0.00258 2.02754 A55 1.88173 -0.00114 0.00603 0.00000 0.00415 1.88588 D1 -0.01970 0.00062 0.01442 0.00000 0.01405 -0.00566 D2 2.75843 0.00052 -0.03223 0.00000 -0.03129 2.72714 D3 -1.86189 0.00113 0.02460 0.00000 0.02799 -1.83390 D4 -1.85923 0.00069 0.02462 0.00000 0.02122 -1.83801 D5 2.93176 0.00125 0.01453 0.00000 0.01324 2.94500 D6 -0.57329 0.00115 -0.03212 0.00000 -0.03210 -0.60539 D7 1.08957 0.00175 0.02471 0.00000 0.02718 1.11676 D8 1.09223 0.00132 0.02473 0.00000 0.02041 1.11265 D9 -0.01318 0.00050 0.00922 0.00000 0.00942 -0.00377 D10 2.95111 0.00116 0.00330 0.00000 0.00357 2.95468 D11 -2.96779 -0.00019 0.00933 0.00000 0.01044 -2.95735 D12 -0.00350 0.00048 0.00341 0.00000 0.00460 0.00109 D13 2.70724 -0.00030 0.01214 0.00000 0.00972 2.71695 D14 -1.57471 -0.00061 0.01509 0.00000 0.01389 -1.56082 D15 0.53641 -0.00165 0.01455 0.00000 0.01333 0.54973 D16 -0.78077 -0.00016 -0.03284 0.00000 -0.03398 -0.81474 D17 1.22047 -0.00047 -0.02988 0.00000 -0.02980 1.19067 D18 -2.95160 -0.00151 -0.03043 0.00000 -0.03037 -2.98197 D19 0.93513 0.00083 0.00945 0.00000 0.00833 0.94347 D20 2.93637 0.00052 0.01241 0.00000 0.01251 2.94888 D21 -1.23570 -0.00053 0.01186 0.00000 0.01194 -1.22376 D22 -1.01375 0.00215 0.04663 0.00000 0.04626 -0.96749 D23 0.88190 0.00430 0.09938 0.00000 0.09551 0.97742 D24 3.11877 0.00085 0.04775 0.00000 0.04897 -3.11545 D25 -1.26876 0.00299 0.10050 0.00000 0.09822 -1.17055 D26 1.09612 -0.00018 0.02711 0.00000 0.02727 1.12339 D27 2.99178 0.00196 0.07986 0.00000 0.07652 3.06830 D28 0.03211 -0.00019 0.01690 0.00000 0.01756 0.04967 D29 2.20365 0.00260 0.02302 0.00000 0.02277 2.22641 D30 -2.07287 0.00112 -0.01847 0.00000 -0.01986 -2.09273 D31 1.20828 0.00015 -0.07025 0.00000 -0.06909 1.13919 D32 -2.16917 -0.00250 -0.00955 0.00000 -0.00875 -2.17792 D33 0.00237 0.00029 -0.00343 0.00000 -0.00355 -0.00118 D34 2.00904 -0.00119 -0.04493 0.00000 -0.04617 1.96287 D35 -0.99300 -0.00217 -0.09670 0.00000 -0.09540 -1.08840 D36 2.10560 -0.00082 0.04679 0.00000 0.04860 2.15420 D37 -2.00605 0.00196 0.05291 0.00000 0.05381 -1.95224 D38 0.00061 0.00049 0.01141 0.00000 0.01119 0.01181 D39 -3.00142 -0.00049 -0.04036 0.00000 -0.03804 -3.03946 D40 -1.10017 -0.00045 0.06475 0.00000 0.06553 -1.03463 D41 1.07137 0.00234 0.07087 0.00000 0.07074 1.14212 D42 3.07804 0.00086 0.02938 0.00000 0.02812 3.10616 D43 0.07601 -0.00012 -0.02240 0.00000 -0.02111 0.05489 D44 2.38542 0.00272 0.07776 0.00000 0.08152 2.46694 D45 -2.62694 0.00071 0.09002 0.00000 0.09498 -2.53196 D46 0.61318 0.00072 0.06822 0.00000 0.07326 0.68644 D47 -2.95793 -0.00034 0.00340 0.00000 0.00255 -2.95538 D48 0.59381 -0.00166 0.04724 0.00000 0.04708 0.64089 D49 -1.04653 -0.00198 -0.07085 0.00000 -0.06897 -1.11550 D50 0.00480 0.00010 -0.00233 0.00000 -0.00312 0.00168 D51 -2.72665 -0.00122 0.04152 0.00000 0.04142 -2.68523 D52 1.91621 -0.00154 -0.07657 0.00000 -0.07464 1.84157 D53 -0.57962 0.00085 -0.05567 0.00000 -0.05756 -0.63718 D54 -2.74175 -0.00012 -0.03484 0.00000 -0.03503 -2.77678 D55 1.53332 0.00084 -0.02434 0.00000 -0.02621 1.50711 D56 2.95453 -0.00009 -0.00426 0.00000 -0.00449 2.95004 D57 0.79240 -0.00106 0.01658 0.00000 0.01804 0.81044 D58 -1.21571 -0.00010 0.02708 0.00000 0.02686 -1.18886 D59 -0.10236 0.00075 0.07756 0.00000 0.06980 -0.03256 D60 2.08009 0.00014 0.01732 0.00000 0.01231 2.09240 D61 -0.78110 -0.00038 -0.03255 0.00000 -0.03617 -0.81727 D62 -2.59393 -0.00054 -0.02245 0.00000 -0.02408 -2.61801 D63 2.59168 -0.00122 -0.10995 0.00000 -0.11343 2.47825 D64 -1.14850 0.00236 -0.09701 0.00000 -0.09329 -1.24179 D65 -0.06550 -0.00062 -0.00489 0.00000 -0.00018 -0.06569 D66 -2.82502 -0.00823 -0.25110 0.00000 -0.23866 -3.06368 D67 1.69079 0.00941 0.17065 0.00000 0.16041 1.85120 D68 2.77379 0.00643 0.26277 0.00000 0.25352 3.02731 D69 0.01427 -0.00118 0.01656 0.00000 0.01504 0.02931 D70 1.58210 -0.00007 0.05386 0.00000 0.05270 1.63480 D71 0.92481 0.00224 0.08856 0.00000 0.08891 1.01373 D72 -1.20917 -0.00840 -0.23129 0.00000 -0.23896 -1.44813 D73 -1.86645 -0.00609 -0.19658 0.00000 -0.20275 -2.06920 D74 -0.01080 0.00012 -0.03324 0.00000 -0.03311 -0.04391 D75 3.10627 -0.00141 -0.09903 0.00000 -0.10395 3.00233 D76 2.83631 0.00648 0.19658 0.00000 0.21097 3.04728 D77 -0.32980 0.00495 0.13079 0.00000 0.14013 -0.18967 D78 -0.82744 -0.00028 -0.08337 0.00000 -0.08668 -0.91412 D79 1.88445 0.00713 0.17519 0.00000 0.17862 2.06307 D80 -1.94285 0.00080 -0.02086 0.00000 -0.01799 -1.96083 D81 1.22154 0.00071 0.06073 0.00000 0.06181 1.28334 D82 -0.01330 0.00186 0.00527 0.00000 0.00751 -0.00579 D83 -3.13210 0.00177 0.08687 0.00000 0.08730 -3.04480 D84 -2.79891 -0.00440 -0.21273 0.00000 -0.21318 -3.01210 D85 0.36547 -0.00449 -0.13114 0.00000 -0.13339 0.23208 D86 0.00236 0.00102 0.03622 0.00000 0.03754 0.03990 D87 -3.11989 0.00224 0.08813 0.00000 0.09337 -3.02652 D88 0.00635 -0.00175 -0.02609 0.00000 -0.02846 -0.02211 D89 3.13000 -0.00169 -0.09038 0.00000 -0.09100 3.03900 Item Value Threshold Converged? Maximum Force 0.020664 0.000450 NO RMS Force 0.003413 0.000300 NO Maximum Displacement 0.501574 0.001800 NO RMS Displacement 0.097691 0.001200 NO Predicted change in Energy=-1.444860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020265 -0.185908 -0.057874 2 1 0 -0.068078 -0.224966 1.041484 3 6 0 1.174059 -0.148463 -0.715260 4 1 0 2.136458 -0.151063 -0.154123 5 6 0 1.234217 -0.639697 -2.171016 6 1 0 2.082358 -0.202920 -2.777196 7 1 0 1.458159 -1.748307 -2.164474 8 6 0 -1.211940 0.067196 -0.816625 9 1 0 -2.171188 0.217958 -0.295392 10 6 0 -1.101375 0.325780 -2.126407 11 1 0 -1.987152 0.694041 -2.674523 12 6 0 -0.056392 -0.401253 -2.931501 13 1 0 0.195216 0.143163 -3.881715 14 1 0 -0.473860 -1.384852 -3.287396 15 6 0 0.001788 2.224613 -1.994196 16 6 0 1.159365 1.974148 -1.293440 17 1 0 -0.210255 1.860140 -3.024530 18 6 0 -0.915260 3.005606 -1.083557 19 1 0 1.999832 1.360360 -1.586605 20 6 0 0.990818 2.551433 0.089123 21 8 0 -0.285833 3.147740 0.170442 22 8 0 -1.985611 3.580495 -1.220773 23 8 0 1.713323 2.687829 1.066957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101091 0.000000 3 C 1.363806 2.152884 0.000000 4 H 2.159151 2.508968 1.114043 0.000000 5 C 2.499004 3.491151 1.537581 2.262887 0.000000 6 H 3.437444 4.382600 2.253787 2.624143 1.130297 7 H 3.010746 3.863695 2.177254 2.655708 1.131021 8 C 1.435219 2.201442 2.397869 3.420280 2.884053 9 H 2.201362 2.531105 3.391347 4.325732 3.981247 10 C 2.389445 3.377360 2.719162 3.821105 2.527672 11 H 3.389661 4.282070 3.813368 4.906197 3.522725 12 C 2.881910 3.976911 2.547476 3.547536 1.516860 13 H 3.844019 4.943960 3.327104 4.213067 2.149160 14 H 3.474626 4.499911 3.295479 4.260680 2.172346 15 C 3.091996 3.901369 2.939624 3.685990 3.123207 16 C 2.753904 3.434325 2.199997 2.601783 2.758247 17 H 3.608802 4.571691 3.359098 4.217966 3.010676 18 C 3.469698 3.958550 3.801190 4.487916 4.369331 19 H 2.967954 3.700860 1.928131 2.086881 2.219894 20 C 2.921802 3.120360 2.823127 2.945360 3.918007 21 O 3.351994 3.490169 3.712238 4.105477 4.705067 22 O 4.404623 4.824549 4.913673 5.661601 5.392613 23 O 3.539624 3.414443 3.392883 3.119197 4.667595 6 7 8 9 10 6 H 0.000000 7 H 1.775746 0.000000 8 C 3.843072 3.498883 0.000000 9 H 4.942585 4.531206 1.102075 0.000000 10 C 3.292295 3.294617 1.339634 2.123380 0.000000 11 H 4.168452 4.253866 2.108476 2.433267 1.104829 12 C 2.153461 2.167198 2.455084 3.435820 1.506235 13 H 2.213830 2.849843 3.373520 4.297346 2.189887 14 H 2.862083 2.264012 2.959378 3.794998 2.160540 15 C 3.291622 4.234868 2.741215 3.410928 2.200004 16 C 2.791607 3.834664 3.080082 3.895239 2.919228 17 H 3.094101 4.067455 3.015438 3.740350 1.988714 18 C 4.706247 5.422286 2.965388 3.157459 2.881604 19 H 1.966764 3.207982 3.546917 4.513283 3.313491 20 C 4.122342 4.876973 3.441504 3.948574 3.773509 21 O 5.052110 5.697773 3.364777 3.514995 3.728817 22 O 5.769320 6.414534 3.620106 3.492481 3.492165 23 O 4.823912 5.494229 4.355773 4.800592 4.868200 11 12 13 14 15 11 H 0.000000 12 C 2.234623 0.000000 13 H 2.554116 1.123656 0.000000 14 H 2.643380 1.126236 1.770793 0.000000 15 C 2.600265 2.788745 2.816483 3.863528 0.000000 16 C 3.666965 3.131108 3.313798 4.233930 1.376145 17 H 2.153986 2.268530 1.961423 3.266276 1.113280 18 C 3.003907 3.969791 4.154085 4.932328 1.510029 19 H 4.186118 3.023256 3.163185 4.067927 2.214778 20 C 4.467208 4.351916 4.711720 5.388924 2.329208 21 O 4.124190 4.719115 5.067432 5.704067 2.370769 22 O 3.231874 4.743711 4.863319 5.586680 2.527124 23 O 5.627377 5.353689 5.767957 6.350660 3.537595 16 17 18 19 20 16 C 0.000000 17 H 2.210324 0.000000 18 C 2.326375 2.361461 0.000000 19 H 1.081234 2.683634 3.384915 0.000000 20 C 1.507696 3.408122 2.283546 2.290159 0.000000 21 O 2.368304 3.445500 1.410281 3.392080 1.411394 22 O 3.532209 3.060237 1.222693 4.576744 3.410854 23 O 2.527387 4.596247 3.411032 2.980881 1.223428 21 22 23 21 O 0.000000 22 O 2.238749 0.000000 23 O 2.238724 4.439895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.904280 0.719878 1.427700 2 1 0 0.423731 1.265728 2.254454 3 6 0 1.302527 1.360292 0.291374 4 1 0 1.146357 2.456364 0.167562 5 6 0 2.416125 0.731263 -0.562078 6 1 0 2.402751 1.039873 -1.649346 7 1 0 3.411931 1.117750 -0.190317 8 6 0 0.907502 -0.715335 1.425175 9 1 0 0.431709 -1.265364 2.253220 10 6 0 1.299176 -1.358744 0.317368 11 1 0 1.135768 -2.449174 0.247308 12 6 0 2.422582 -0.784525 -0.505416 13 1 0 2.410992 -1.172139 -1.560036 14 1 0 3.408680 -1.144348 -0.097314 15 6 0 -0.315725 -0.709001 -1.027973 16 6 0 -0.297978 0.666864 -1.049345 17 1 0 0.460286 -1.362944 -1.485747 18 6 0 -1.522014 -1.130865 -0.223556 19 1 0 0.466770 1.320385 -1.445752 20 6 0 -1.464785 1.151962 -0.226918 21 8 0 -2.162038 0.027343 0.264107 22 8 0 -2.077259 -2.195171 0.008680 23 8 0 -1.961842 2.243219 0.015711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613760 0.8351044 0.6364547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3993935640 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.191025912467E-01 A.U. after 14 cycles Convg = 0.4297D-08 -V/T = 0.9996 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 -0.007850819 0.003877627 -0.001347350 2 1 -0.001561752 0.001465871 -0.000859616 3 6 0.008838395 -0.056865174 -0.015425596 4 1 -0.006472921 -0.001240024 -0.004792460 5 6 0.001806492 -0.000463404 0.017792389 6 1 -0.001430911 0.001447335 0.009106214 7 1 -0.002211178 0.003809254 0.005576902 8 6 0.002405670 -0.004058438 0.043360152 9 1 0.001846509 0.001075755 0.003679079 10 6 -0.016970602 -0.043887227 -0.041443273 11 1 0.001766476 0.000608839 -0.003721912 12 6 -0.000846530 0.005609006 -0.001986651 13 1 -0.002791608 0.002316406 -0.000698340 14 1 -0.003286469 0.000870695 0.004917677 15 6 0.003952046 0.009120760 0.006209457 16 6 -0.019482067 0.018098040 0.015113385 17 1 0.004484571 0.033003963 0.004490598 18 6 0.006779277 0.006316445 -0.012991329 19 1 0.021337537 0.024772140 -0.008610639 20 6 0.009041481 0.010674923 -0.008391042 21 8 0.000986082 -0.003481684 -0.003666270 22 8 0.006510319 -0.007986939 0.001225085 23 8 -0.006849997 -0.005084169 -0.007536458 ------------------------------------------------------------------- Cartesian Forces: Max 0.056865174 RMS 0.014367095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036885432 RMS 0.005913456 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00999 0.01048 0.01074 0.01252 0.01360 Eigenvalues --- 0.01899 0.01948 0.02097 0.02278 0.02296 Eigenvalues --- 0.02539 0.02952 0.03129 0.03437 0.03824 Eigenvalues --- 0.04036 0.04751 0.05029 0.05209 0.05365 Eigenvalues --- 0.06694 0.07152 0.07774 0.08669 0.09411 Eigenvalues --- 0.09540 0.10827 0.11661 0.11902 0.12739 Eigenvalues --- 0.15311 0.15483 0.15788 0.15958 0.16762 Eigenvalues --- 0.24205 0.24869 0.24897 0.25599 0.26201 Eigenvalues --- 0.28175 0.30911 0.30913 0.31126 0.31153 Eigenvalues --- 0.31341 0.31683 0.32778 0.33349 0.33417 Eigenvalues --- 0.33720 0.33722 0.34109 0.37443 0.39873 Eigenvalues --- 0.42894 0.43748 0.44533 0.49912 0.95307 Eigenvalues --- 0.956031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.19443244D-02 EMin= 9.99393183D-03 Quartic linear search produced a step of 0.14357. Iteration 1 RMS(Cart)= 0.02620894 RMS(Int)= 0.00172097 Iteration 2 RMS(Cart)= 0.00108638 RMS(Int)= 0.00127673 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00127673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127673 Iteration 1 RMS(Cart)= 0.00006815 RMS(Int)= 0.00005271 Iteration 2 RMS(Cart)= 0.00003653 RMS(Int)= 0.00005888 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00006643 Iteration 4 RMS(Cart)= 0.00001073 RMS(Int)= 0.00007140 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00007429 Iteration 6 RMS(Cart)= 0.00000318 RMS(Int)= 0.00007592 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00007682 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00007732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08076 -0.00084 0.00026 -0.00217 -0.00191 2.07885 R2 2.57722 0.00772 -0.00231 0.00685 0.00453 2.58175 R3 2.71217 -0.00915 0.00430 -0.01707 -0.01259 2.69958 R4 2.10524 -0.00800 0.00211 -0.02103 -0.01892 2.08632 R5 2.90561 -0.02482 0.01175 -0.06645 -0.05625 2.84936 R6 4.15739 0.02500 0.00000 0.00000 0.00000 4.15739 R7 3.64364 0.01729 0.02578 0.12430 0.15068 3.79432 R8 2.13595 -0.00540 0.00114 -0.01536 -0.01422 2.12173 R9 2.13732 -0.00414 0.00082 -0.01188 -0.01106 2.12626 R10 2.86645 0.01017 -0.00192 0.02419 0.02086 2.88731 R11 4.19499 0.00672 0.05137 0.09176 0.14265 4.33764 R12 2.08262 0.00028 0.00044 0.00099 0.00143 2.08405 R13 2.53154 0.03689 -0.00994 0.07639 0.06662 2.59816 R14 2.08782 0.00063 0.00044 0.00194 0.00238 2.09021 R15 2.84637 -0.01265 0.00318 -0.02119 -0.01892 2.82745 R16 4.15741 0.01916 0.00000 0.00000 0.00000 4.15741 R17 3.75812 0.01375 0.00392 0.08802 0.09194 3.85006 R18 2.12340 0.00109 -0.00008 0.00316 0.00308 2.12648 R19 2.12828 -0.00110 -0.00005 -0.00328 -0.00333 2.12495 R20 4.28690 0.01034 0.04222 0.07891 0.12111 4.40801 R21 2.60054 -0.00288 -0.00166 -0.00416 -0.00283 2.59770 R22 2.10379 -0.01029 0.00562 -0.04318 -0.03719 2.06660 R23 2.85354 -0.01771 0.00373 -0.04727 -0.04294 2.81061 R24 2.04324 0.00342 -0.00844 0.00097 -0.00569 2.03755 R25 2.84913 -0.01426 0.00347 -0.03832 -0.03441 2.81473 R26 2.66505 -0.00363 -0.00022 -0.00662 -0.00816 2.65688 R27 2.31055 -0.00959 0.00046 -0.00947 -0.00901 2.30154 R28 2.66715 -0.00316 0.00013 -0.00577 -0.00714 2.66001 R29 2.31194 -0.01064 0.00059 -0.01046 -0.00987 2.30208 A1 2.11796 -0.00114 -0.00070 0.00366 0.00355 2.12151 A2 2.09213 -0.00414 -0.00045 -0.01327 -0.01326 2.07886 A3 2.05721 0.00553 0.00114 0.00973 0.00973 2.06694 A4 2.11025 -0.00165 0.00064 -0.00476 -0.00439 2.10586 A5 2.07358 0.00198 -0.00420 0.01820 0.01509 2.08866 A6 1.71866 -0.00058 -0.00458 -0.02205 -0.02659 1.69207 A7 2.23238 -0.00297 -0.00677 -0.02202 -0.03016 2.20222 A8 2.02901 -0.00029 0.00129 -0.01130 -0.01073 2.01828 A9 1.71166 0.00146 0.00067 0.01117 0.01102 1.72268 A10 1.42980 0.00012 0.00260 -0.00141 0.00312 1.43292 A11 1.63052 -0.00092 0.01040 0.00648 0.01720 1.64772 A12 1.99727 -0.00207 0.00562 -0.02148 -0.01650 1.98077 A13 1.89170 -0.00613 0.00594 -0.02777 -0.02169 1.87001 A14 1.97269 0.00313 -0.00244 0.00788 0.00567 1.97837 A15 1.80627 0.00227 -0.00502 0.01231 0.00679 1.81306 A16 1.88475 0.00123 -0.00230 0.02239 0.02008 1.90483 A17 1.08630 -0.00548 0.01103 -0.02963 -0.01749 1.06881 A18 1.90228 0.00163 -0.00213 0.00784 0.00584 1.90812 A19 2.52061 -0.00038 0.00561 0.00094 0.00774 2.52835 A20 1.85855 -0.00138 -0.00329 -0.00879 -0.01340 1.84515 A21 2.09069 -0.00049 0.00039 -0.01544 -0.01465 2.07605 A22 2.07419 -0.00608 -0.00060 -0.00857 -0.01011 2.06408 A23 2.10348 0.00672 0.00008 0.02534 0.02586 2.12934 A24 2.07513 0.00446 -0.00390 0.02352 0.01930 2.09443 A25 2.07909 -0.00461 -0.00087 0.00234 0.00213 2.08121 A26 2.24908 -0.00598 -0.00724 -0.04814 -0.05584 2.19323 A27 2.03973 0.00154 0.00209 -0.00773 -0.00680 2.03292 A28 1.44852 0.00088 0.00010 -0.00518 -0.00506 1.44347 A29 1.98034 0.00278 0.00073 0.00605 0.00592 1.98625 A30 1.88558 0.00194 -0.00449 0.02479 0.02058 1.90616 A31 1.91403 0.00024 0.00145 -0.00087 0.00013 1.91415 A32 1.80798 -0.00158 -0.00361 -0.00246 -0.00609 1.80190 A33 1.95357 -0.00131 0.00280 -0.00460 -0.00216 1.95141 A34 1.91059 -0.00496 0.00298 -0.03572 -0.03178 1.87881 A35 1.81205 0.00125 -0.00378 0.01133 0.00718 1.81922 A36 1.04434 -0.00081 0.01367 0.00296 0.01702 1.06137 A37 2.55441 0.00155 0.00343 0.00788 0.01042 2.56482 A38 2.17963 0.00242 -0.00319 0.02140 0.01460 2.19422 A39 1.87328 0.00242 0.00007 0.00507 0.00372 1.87700 A40 2.22911 -0.00472 0.00910 -0.02180 -0.02058 2.20853 A41 1.89130 -0.00063 -0.00331 -0.00318 -0.00706 1.88424 A42 1.70033 0.00604 0.01966 0.04685 0.06599 1.76632 A43 2.23841 0.00285 0.00280 0.00727 0.00490 2.24331 A44 1.87888 -0.00021 0.00004 0.00139 0.00030 1.87918 A45 2.15663 -0.00218 0.00525 0.00787 0.00392 2.16054 A46 1.49068 0.00620 -0.00313 -0.03021 -0.03386 1.45682 A47 1.84989 -0.00032 -0.00457 -0.05145 -0.05562 1.79427 A48 1.89369 -0.00074 -0.00046 -0.00224 -0.00181 1.89188 A49 2.35624 -0.00050 0.00002 -0.00005 -0.00116 2.35509 A50 2.02986 0.00133 -0.00002 0.00689 0.00576 2.03562 A51 1.89099 -0.00308 -0.00699 -0.07111 -0.07699 1.81399 A52 1.89201 -0.00080 -0.00037 -0.00383 -0.00348 1.88853 A53 2.35971 -0.00040 0.00021 0.00104 0.00030 2.36001 A54 2.02754 0.00140 -0.00037 0.00730 0.00596 2.03350 A55 1.88588 -0.00068 0.00060 -0.00179 -0.00207 1.88380 D1 -0.00566 0.00010 0.00202 0.00872 0.01080 0.00515 D2 2.72714 0.00017 -0.00449 0.01218 0.00832 2.73546 D3 -1.83390 -0.00077 0.00402 0.01124 0.01617 -1.81773 D4 -1.83801 0.00397 0.00305 0.03369 0.03458 -1.80343 D5 2.94500 0.00116 0.00190 0.00801 0.00951 2.95451 D6 -0.60539 0.00123 -0.00461 0.01147 0.00703 -0.59836 D7 1.11676 0.00029 0.00390 0.01053 0.01488 1.13164 D8 1.11265 0.00503 0.00293 0.03298 0.03329 1.14594 D9 -0.00377 0.00001 0.00135 0.00465 0.00589 0.00212 D10 2.95468 0.00162 0.00051 0.01549 0.01547 2.97016 D11 -2.95735 -0.00135 0.00150 0.00348 0.00532 -2.95204 D12 0.00109 0.00026 0.00066 0.01431 0.01490 0.01599 D13 2.71695 0.00234 0.00139 0.01144 0.01225 2.72920 D14 -1.56082 -0.00006 0.00199 -0.00388 -0.00232 -1.56314 D15 0.54973 -0.00026 0.00191 -0.00822 -0.00639 0.54334 D16 -0.81474 0.00206 -0.00488 0.01584 0.01097 -0.80377 D17 1.19067 -0.00034 -0.00428 0.00052 -0.00360 1.18707 D18 -2.98197 -0.00054 -0.00436 -0.00382 -0.00767 -2.98963 D19 0.94347 0.00319 0.00120 0.03000 0.03034 0.97381 D20 2.94888 0.00079 0.00180 0.01468 0.01577 2.96465 D21 -1.22376 0.00059 0.00171 0.01034 0.01170 -1.21205 D22 -0.96749 -0.00410 0.00664 -0.02454 -0.01812 -0.98561 D23 0.97742 -0.00204 0.01371 -0.00479 0.00781 0.98523 D24 -3.11545 -0.00261 0.00703 -0.01671 -0.00938 -3.12483 D25 -1.17055 -0.00055 0.01410 0.00304 0.01655 -1.15400 D26 1.12339 -0.00235 0.00392 -0.00798 -0.00353 1.11986 D27 3.06830 -0.00029 0.01099 0.01177 0.02240 3.09070 D28 0.04967 0.00035 0.00252 -0.01221 -0.00982 0.03984 D29 2.22641 0.00206 0.00327 0.00474 0.00754 2.23395 D30 -2.09273 0.00465 -0.00285 0.03054 0.02705 -2.06568 D31 1.13919 0.00310 -0.00992 -0.00032 -0.01090 1.12830 D32 -2.17792 -0.00020 -0.00126 -0.00743 -0.00831 -2.18623 D33 -0.00118 0.00151 -0.00051 0.00952 0.00906 0.00788 D34 1.96287 0.00410 -0.00663 0.03532 0.02857 1.99143 D35 -1.08840 0.00255 -0.01370 0.00445 -0.00938 -1.09778 D36 2.15420 -0.00425 0.00698 -0.03679 -0.02956 2.12464 D37 -1.95224 -0.00254 0.00773 -0.01984 -0.01219 -1.96443 D38 0.01181 0.00006 0.00161 0.00596 0.00731 0.01912 D39 -3.03946 -0.00150 -0.00546 -0.02491 -0.03063 -3.07009 D40 -1.03463 -0.00613 0.00941 -0.03701 -0.02689 -1.06152 D41 1.14212 -0.00443 0.01016 -0.02006 -0.00952 1.13260 D42 3.10616 -0.00183 0.00404 0.00574 0.00999 3.11615 D43 0.05489 -0.00339 -0.00303 -0.02512 -0.02796 0.02694 D44 2.46694 0.00149 0.01170 0.08127 0.09369 2.56063 D45 -2.53196 -0.00252 0.01364 0.05683 0.07086 -2.46110 D46 0.68644 0.00047 0.01052 0.05708 0.06716 0.75360 D47 -2.95538 -0.00167 0.00037 -0.01094 -0.01019 -2.96558 D48 0.64089 -0.00543 0.00676 -0.05241 -0.04546 0.59543 D49 -1.11550 -0.00068 -0.00990 -0.03379 -0.04324 -1.15874 D50 0.00168 -0.00084 -0.00045 -0.00446 -0.00482 -0.00313 D51 -2.68523 -0.00460 0.00595 -0.04593 -0.04009 -2.72532 D52 1.84157 0.00015 -0.01072 -0.02731 -0.03786 1.80370 D53 -0.63718 0.00416 -0.00826 0.04848 0.03997 -0.59721 D54 -2.77678 0.00050 -0.00503 0.01459 0.00962 -2.76716 D55 1.50711 0.00273 -0.00376 0.02497 0.02092 1.52803 D56 2.95004 -0.00032 -0.00064 -0.00012 -0.00069 2.94935 D57 0.81044 -0.00398 0.00259 -0.03401 -0.03104 0.77939 D58 -1.18886 -0.00176 0.00386 -0.02362 -0.01975 -1.20860 D59 -0.03256 -0.00045 0.01002 0.02897 0.03705 0.00449 D60 2.09240 0.00414 0.00177 0.03874 0.03984 2.13224 D61 -0.81727 0.00226 -0.00519 -0.00733 -0.01226 -0.82953 D62 -2.61801 -0.00076 -0.00346 -0.03779 -0.04102 -2.65903 D63 2.47825 -0.00006 -0.01628 -0.05832 -0.07565 2.40260 D64 -1.24179 0.00256 -0.01339 -0.05388 -0.06851 -1.31030 D65 -0.06569 -0.00062 -0.00003 0.02156 0.02129 -0.04439 D66 -3.06368 -0.00392 -0.03426 -0.10618 -0.14061 3.07889 D67 1.85120 0.00494 0.02303 0.04226 0.06449 1.91569 D68 3.02731 0.00177 0.03640 0.11771 0.15429 -3.10159 D69 0.02931 -0.00154 0.00216 -0.01004 -0.00761 0.02170 D70 1.63480 -0.00076 0.00757 0.03357 0.04185 1.67664 D71 1.01373 0.00177 0.01276 0.04852 0.06155 1.07528 D72 -1.44813 -0.00390 -0.03431 -0.08360 -0.11703 -1.56516 D73 -2.06920 -0.00137 -0.02911 -0.06865 -0.09732 -2.16652 D74 -0.04391 0.00036 -0.00475 -0.02092 -0.02612 -0.07003 D75 3.00233 0.00178 -0.01492 0.04384 0.02911 3.03144 D76 3.04728 0.00310 0.03029 0.08039 0.10957 -3.12634 D77 -0.18967 0.00453 0.02012 0.14516 0.16480 -0.02487 D78 -0.91412 -0.00217 -0.01244 -0.08548 -0.09702 -1.01114 D79 2.06307 0.00186 0.02564 0.06028 0.08836 2.15144 D80 -1.96083 0.00074 -0.00258 0.02285 0.01959 -1.94124 D81 1.28334 -0.00202 0.00887 -0.03634 -0.02770 1.25564 D82 -0.00579 0.00240 0.00108 0.03833 0.03921 0.03342 D83 -3.04480 -0.00036 0.01253 -0.02086 -0.00808 -3.05288 D84 -3.01210 -0.00122 -0.03061 -0.08199 -0.11330 -3.12540 D85 0.23208 -0.00398 -0.01915 -0.14118 -0.16059 0.07148 D86 0.03990 0.00112 0.00539 0.04497 0.05064 0.09054 D87 -3.02652 0.00009 0.01340 -0.00577 0.00724 -3.01928 D88 -0.02211 -0.00206 -0.00409 -0.05098 -0.05509 -0.07720 D89 3.03900 0.00002 -0.01306 -0.00480 -0.01813 3.02087 Item Value Threshold Converged? Maximum Force 0.035355 0.000450 NO RMS Force 0.005105 0.000300 NO Maximum Displacement 0.129163 0.001800 NO RMS Displacement 0.026126 0.001200 NO Predicted change in Energy=-1.352883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021981 -0.204061 -0.069116 2 1 0 -0.067418 -0.240671 1.029415 3 6 0 1.170763 -0.179355 -0.734899 4 1 0 2.125376 -0.200603 -0.180686 5 6 0 1.236615 -0.649503 -2.166026 6 1 0 2.100274 -0.218325 -2.739433 7 1 0 1.452297 -1.753563 -2.142839 8 6 0 -1.217563 0.057984 -0.805792 9 1 0 -2.159262 0.219721 -0.255081 10 6 0 -1.110701 0.303635 -2.154330 11 1 0 -1.986517 0.672232 -2.720472 12 6 0 -0.054684 -0.402773 -2.944577 13 1 0 0.186837 0.141208 -3.899575 14 1 0 -0.484022 -1.384227 -3.286422 15 6 0 -0.019475 2.203904 -1.958821 16 6 0 1.138233 1.956799 -1.260035 17 1 0 -0.209599 1.924062 -2.998771 18 6 0 -0.905922 3.017446 -1.084493 19 1 0 2.019904 1.428710 -1.586143 20 6 0 0.997444 2.583099 0.084028 21 8 0 -0.283221 3.161253 0.167823 22 8 0 -1.975925 3.580689 -1.230056 23 8 0 1.726931 2.735413 1.047705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100079 0.000000 3 C 1.366205 2.156305 0.000000 4 H 2.150256 2.504853 1.104033 0.000000 5 C 2.485863 3.475412 1.507814 2.221032 0.000000 6 H 3.410977 4.347827 2.209903 2.558932 1.122772 7 H 2.979057 3.829043 2.130654 2.591286 1.125169 8 C 1.428557 2.186324 2.401137 3.410699 2.893746 9 H 2.186811 2.497540 3.388002 4.305848 3.992399 10 C 2.406488 3.394251 2.730045 3.823836 2.533476 11 H 3.414233 4.310219 3.825719 4.911214 3.527461 12 C 2.882505 3.977317 2.536595 3.525993 1.527897 13 H 3.851654 4.950295 3.329572 4.207720 2.175419 14 H 3.457937 4.484163 3.271131 4.225578 2.180756 15 C 3.060929 3.861062 2.931651 3.680191 3.124521 16 C 2.726481 3.394709 2.199996 2.606498 2.761034 17 H 3.625878 4.575213 3.384507 4.231775 3.067285 18 C 3.491482 3.973288 3.828103 4.512369 4.382544 19 H 3.022682 3.739637 2.007867 2.154321 2.295381 20 C 2.971690 3.162494 2.886492 3.015179 3.945841 21 O 3.383744 3.515963 3.753484 4.150286 4.720023 22 O 4.414749 4.832225 4.927957 5.676268 5.393605 23 O 3.598123 3.475212 3.461629 3.207475 4.693201 6 7 8 9 10 6 H 0.000000 7 H 1.769959 0.000000 8 C 3.850112 3.492500 0.000000 9 H 4.950509 4.527786 1.102832 0.000000 10 C 3.305322 3.286511 1.374888 2.171098 0.000000 11 H 4.182740 4.247775 2.152810 2.512521 1.106090 12 C 2.172545 2.176789 2.477698 3.471331 1.496220 13 H 2.266370 2.877094 3.398642 4.335053 2.180796 14 H 2.887405 2.278930 2.961685 3.816819 2.126790 15 C 3.312082 4.226290 2.714749 3.379112 2.200005 16 C 2.800948 3.826848 3.059675 3.860161 2.930942 17 H 3.161107 4.125464 3.050803 3.772771 2.037364 18 C 4.716593 5.426216 2.988847 3.175854 2.924253 19 H 2.012278 3.280084 3.601254 4.549594 3.374807 20 C 4.127487 4.896169 3.474801 3.957947 3.827594 21 O 5.055169 5.701456 3.383962 3.514397 3.774003 22 O 5.772878 6.406256 3.628300 3.504324 3.513115 23 O 4.817300 5.514155 4.390230 4.809205 4.921253 11 12 13 14 15 11 H 0.000000 12 C 2.222125 0.000000 13 H 2.528980 1.125286 0.000000 14 H 2.608988 1.124473 1.775657 0.000000 15 C 2.606796 2.787063 2.839685 3.853961 0.000000 16 C 3.680632 3.135014 3.341961 4.230887 1.374646 17 H 2.191339 2.332616 2.036463 3.332091 1.093598 18 C 3.056819 3.985275 4.170319 4.939758 1.487308 19 H 4.232065 3.082789 3.220212 4.131973 2.213342 20 C 4.518922 4.381193 4.742258 5.412425 2.313253 21 O 4.175965 4.737250 5.087765 5.712575 2.347060 22 O 3.268114 4.743281 4.861471 5.577168 2.500865 23 O 5.678519 5.381513 5.794599 6.375296 3.517333 16 17 18 19 20 16 C 0.000000 17 H 2.200211 0.000000 18 C 2.309622 2.311885 0.000000 19 H 1.078225 2.685438 3.366926 0.000000 20 C 1.489489 3.375638 2.275279 2.273216 0.000000 21 O 2.347343 3.400497 1.405962 3.373794 1.407617 22 O 3.512249 2.998778 1.217924 4.552412 3.400429 23 O 2.505687 4.558773 3.399665 2.954736 1.218206 21 22 23 21 O 0.000000 22 O 2.235003 0.000000 23 O 2.235228 4.428750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.931999 0.713800 1.426528 2 1 0 0.453541 1.252482 2.257837 3 6 0 1.331525 1.360509 0.291335 4 1 0 1.186359 2.449600 0.183185 5 6 0 2.412329 0.757661 -0.570023 6 1 0 2.379110 1.104039 -1.637513 7 1 0 3.396344 1.148971 -0.189766 8 6 0 0.925727 -0.714741 1.428931 9 1 0 0.438846 -1.245005 2.264398 10 6 0 1.340908 -1.369519 0.293497 11 1 0 1.192695 -2.461583 0.199352 12 6 0 2.429691 -0.769830 -0.539329 13 1 0 2.413185 -1.161659 -1.594064 14 1 0 3.411941 -1.129021 -0.126284 15 6 0 -0.320986 -0.698851 -0.982565 16 6 0 -0.314061 0.675688 -0.998256 17 1 0 0.387050 -1.346914 -1.506641 18 6 0 -1.526778 -1.132532 -0.227533 19 1 0 0.386726 1.338395 -1.480217 20 6 0 -1.499679 1.142586 -0.226962 21 8 0 -2.171205 0.011715 0.274605 22 8 0 -2.059213 -2.203706 0.001460 23 8 0 -2.008312 2.224750 0.005931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674814 0.8271071 0.6309554 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0815329331 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.343419325566E-01 A.U. after 14 cycles Convg = 0.5705D-08 -V/T = 0.9993 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 -0.009521371 0.004450540 -0.001065414 2 1 -0.000356916 0.000936269 0.000276492 3 6 0.002994128 -0.043638609 -0.003879526 4 1 -0.000466883 0.000173272 -0.000289760 5 6 -0.005649435 -0.000465311 0.003425769 6 1 0.000096158 0.003166693 0.003748267 7 1 -0.002148321 -0.001207897 0.002088921 8 6 0.004617726 0.001447489 0.001045318 9 1 0.001950556 0.000966452 -0.001265502 10 6 -0.018743724 -0.038418119 0.003895689 11 1 0.002334523 -0.000239956 0.000416427 12 6 0.003995256 0.002145225 -0.000168040 13 1 -0.001056686 0.001633922 0.001897396 14 1 -0.001069633 -0.001561772 0.002709729 15 6 0.008295975 0.008359236 -0.003833685 16 6 -0.005544634 0.012642998 0.004767963 17 1 0.002254240 0.022733538 -0.005160726 18 6 0.000119436 0.001322412 -0.004677945 19 1 0.018748304 0.018061002 -0.007725266 20 6 0.003230979 0.004036510 -0.003331212 21 8 -0.000959478 0.005114403 0.004158125 22 8 -0.003911507 0.000122707 0.000241354 23 8 0.000791307 -0.001781005 0.002725624 ------------------------------------------------------------------- Cartesian Forces: Max 0.043638609 RMS 0.009186246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017907872 RMS 0.003193226 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.52D-02 DEPred=-1.35D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 5.88D-01 DXNew= 8.4853D-01 1.7628D+00 Trust test= 1.13D+00 RLast= 5.88D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01019 0.01050 0.01071 0.01221 0.01405 Eigenvalues --- 0.01693 0.01941 0.02096 0.02263 0.02291 Eigenvalues --- 0.02316 0.02840 0.03120 0.03485 0.03874 Eigenvalues --- 0.04218 0.04696 0.04901 0.05199 0.05262 Eigenvalues --- 0.06724 0.07182 0.07615 0.08550 0.09049 Eigenvalues --- 0.09561 0.10841 0.11648 0.11817 0.12633 Eigenvalues --- 0.15310 0.15513 0.15870 0.16442 0.16820 Eigenvalues --- 0.24146 0.24958 0.24984 0.25021 0.26325 Eigenvalues --- 0.28067 0.30754 0.30914 0.31015 0.31155 Eigenvalues --- 0.31207 0.31637 0.32644 0.33359 0.33394 Eigenvalues --- 0.33667 0.33722 0.34618 0.36742 0.40302 Eigenvalues --- 0.42860 0.43786 0.46559 0.57462 0.95303 Eigenvalues --- 0.979111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06338362D-02 EMin= 1.01935195D-02 Quartic linear search produced a step of 0.74569. Iteration 1 RMS(Cart)= 0.03206091 RMS(Int)= 0.00542603 Iteration 2 RMS(Cart)= 0.00301317 RMS(Int)= 0.00263861 Iteration 3 RMS(Cart)= 0.00002260 RMS(Int)= 0.00263849 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00263849 Iteration 1 RMS(Cart)= 0.00023804 RMS(Int)= 0.00015401 Iteration 2 RMS(Cart)= 0.00011338 RMS(Int)= 0.00017179 Iteration 3 RMS(Cart)= 0.00005735 RMS(Int)= 0.00019237 Iteration 4 RMS(Cart)= 0.00003023 RMS(Int)= 0.00020546 Iteration 5 RMS(Cart)= 0.00001632 RMS(Int)= 0.00021302 Iteration 6 RMS(Cart)= 0.00000892 RMS(Int)= 0.00021725 Iteration 7 RMS(Cart)= 0.00000491 RMS(Int)= 0.00021961 Iteration 8 RMS(Cart)= 0.00000271 RMS(Int)= 0.00022091 Iteration 9 RMS(Cart)= 0.00000150 RMS(Int)= 0.00022163 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00022203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07885 0.00026 -0.00143 0.00202 0.00060 2.07944 R2 2.58175 0.00586 0.00338 0.01089 0.01417 2.59592 R3 2.69958 -0.00507 -0.00939 -0.01692 -0.02593 2.67365 R4 2.08632 -0.00055 -0.01411 0.00509 -0.00902 2.07730 R5 2.84936 -0.01092 -0.04195 -0.01512 -0.06174 2.78761 R6 4.15739 0.01791 0.00000 0.00000 0.00000 4.15739 R7 3.79432 0.01419 0.11236 0.14287 0.25817 4.05249 R8 2.12173 -0.00062 -0.01060 0.00218 -0.00842 2.11331 R9 2.12626 0.00082 -0.00825 0.00797 -0.00027 2.12599 R10 2.88731 0.00009 0.01555 -0.01828 -0.00535 2.88196 R11 4.33764 0.00813 0.10637 0.12024 0.22630 4.56394 R12 2.08405 -0.00216 0.00107 -0.00955 -0.00849 2.07556 R13 2.59816 -0.00369 0.04968 -0.04468 0.00542 2.60358 R14 2.09021 -0.00214 0.00178 -0.00969 -0.00792 2.08229 R15 2.82745 -0.00453 -0.01411 -0.00393 -0.02069 2.80676 R16 4.15741 0.01519 0.00000 0.00000 0.00000 4.15741 R17 3.85006 0.01408 0.06856 0.10788 0.17713 4.02719 R18 2.12648 -0.00105 0.00230 -0.00599 -0.00369 2.12279 R19 2.12495 0.00095 -0.00248 0.00548 0.00299 2.12794 R20 4.40801 0.00796 0.09031 0.07562 0.16775 4.57576 R21 2.59770 0.00432 -0.00211 0.02758 0.03017 2.62787 R22 2.06660 -0.00208 -0.02774 -0.00813 -0.03491 2.03169 R23 2.81061 0.00210 -0.03202 0.02699 -0.00458 2.80603 R24 2.03755 0.00680 -0.00424 0.01798 0.01813 2.05568 R25 2.81473 0.00204 -0.02566 0.02245 -0.00211 2.81262 R26 2.65688 0.00477 -0.00609 0.01866 0.01049 2.66738 R27 2.30154 0.00346 -0.00672 0.00857 0.00185 2.30339 R28 2.66001 0.00472 -0.00532 0.01775 0.01048 2.67049 R29 2.30208 0.00241 -0.00736 0.00720 -0.00016 2.30192 A1 2.12151 -0.00012 0.00265 0.00030 0.00443 2.12595 A2 2.07886 -0.00063 -0.00989 -0.00066 -0.00951 2.06935 A3 2.06694 0.00093 0.00726 0.00152 0.00606 2.07300 A4 2.10586 0.00057 -0.00327 -0.00210 -0.00614 2.09973 A5 2.08866 -0.00127 0.01125 0.00745 0.02080 2.10947 A6 1.69207 -0.00099 -0.01983 -0.02664 -0.04555 1.64651 A7 2.20222 -0.00148 -0.02249 -0.02521 -0.05104 2.15118 A8 2.01828 0.00116 -0.00800 0.00440 -0.00478 2.01349 A9 1.72268 -0.00010 0.00822 0.00006 0.00667 1.72935 A10 1.43292 -0.00031 0.00233 -0.00406 0.00280 1.43573 A11 1.64772 -0.00009 0.01283 0.00321 0.01552 1.66324 A12 1.98077 -0.00113 -0.01230 -0.00853 -0.02210 1.95867 A13 1.87001 -0.00238 -0.01617 -0.00376 -0.02036 1.84965 A14 1.97837 0.00092 0.00423 -0.00044 0.00423 1.98259 A15 1.81306 0.00171 0.00507 0.01755 0.02238 1.83544 A16 1.90483 0.00163 0.01497 0.00809 0.02300 1.92783 A17 1.06881 -0.00365 -0.01304 -0.02550 -0.03558 1.03323 A18 1.90812 -0.00082 0.00435 -0.01217 -0.00700 1.90112 A19 2.52835 0.00032 0.00577 0.01160 0.02074 2.54908 A20 1.84515 0.00042 -0.00999 0.00001 -0.01408 1.83108 A21 2.07605 0.00013 -0.01092 0.00766 -0.00229 2.07376 A22 2.06408 0.00115 -0.00754 0.00557 -0.00404 2.06004 A23 2.12934 -0.00112 0.01929 -0.01308 0.00712 2.13646 A24 2.09443 0.00061 0.01439 -0.00685 0.00655 2.10098 A25 2.08121 -0.00075 0.00158 0.01808 0.02070 2.10191 A26 2.19323 -0.00079 -0.04164 -0.01923 -0.06093 2.13231 A27 2.03292 0.00081 -0.00507 0.00093 -0.00641 2.02652 A28 1.44347 -0.00027 -0.00377 -0.00701 -0.01109 1.43238 A29 1.98625 0.00171 0.00441 0.00406 0.00633 1.99258 A30 1.90616 0.00081 0.01535 0.00300 0.01953 1.92569 A31 1.91415 -0.00130 0.00010 -0.01564 -0.01601 1.89814 A32 1.80190 0.00093 -0.00454 0.00584 0.00088 1.80277 A33 1.95141 0.00005 -0.00161 0.00373 0.00133 1.95274 A34 1.87881 -0.00289 -0.02370 -0.00944 -0.03169 1.84712 A35 1.81922 0.00149 0.00535 0.01440 0.01932 1.83854 A36 1.06137 -0.00200 0.01269 -0.01261 0.00100 1.06237 A37 2.56482 0.00034 0.00777 0.00965 0.01692 2.58174 A38 2.19422 0.00138 0.01088 0.02061 0.02454 2.21876 A39 1.87700 0.00100 0.00277 0.00075 0.00213 1.87914 A40 2.20853 -0.00243 -0.01535 -0.02445 -0.04683 2.16170 A41 1.88424 -0.00212 -0.00527 -0.00887 -0.01324 1.87100 A42 1.76632 0.00462 0.04921 0.03142 0.08022 1.84654 A43 2.24331 0.00013 0.00366 -0.00741 -0.01610 2.22721 A44 1.87918 -0.00055 0.00022 -0.00416 -0.00694 1.87224 A45 2.16054 0.00039 0.00292 0.00973 -0.00535 2.15519 A46 1.45682 0.00198 -0.02525 -0.04766 -0.07425 1.38257 A47 1.79427 -0.00071 -0.04148 -0.05585 -0.09639 1.69788 A48 1.89188 -0.00036 -0.00135 0.00243 0.00214 1.89402 A49 2.35509 0.00031 -0.00086 -0.00027 -0.00211 2.35297 A50 2.03562 0.00005 0.00430 -0.00369 -0.00024 2.03537 A51 1.81399 -0.00203 -0.05741 -0.07531 -0.12896 1.68504 A52 1.88853 0.00059 -0.00259 0.00604 0.00542 1.89396 A53 2.36001 -0.00044 0.00022 -0.00276 -0.00407 2.35594 A54 2.03350 -0.00011 0.00444 -0.00328 -0.00039 2.03311 A55 1.88380 -0.00058 -0.00155 0.00162 -0.00109 1.88271 D1 0.00515 -0.00019 0.00806 -0.00267 0.00582 0.01096 D2 2.73546 0.00137 0.00620 0.02552 0.03354 2.76900 D3 -1.81773 0.00041 0.01206 0.01499 0.02813 -1.78960 D4 -1.80343 0.00092 0.02579 0.02501 0.04556 -1.75787 D5 2.95451 0.00084 0.00709 0.00417 0.01078 2.96529 D6 -0.59836 0.00240 0.00524 0.03236 0.03850 -0.55986 D7 1.13164 0.00144 0.01110 0.02183 0.03309 1.16473 D8 1.14594 0.00195 0.02482 0.03186 0.05052 1.19646 D9 0.00212 0.00003 0.00439 0.00671 0.01053 0.01266 D10 2.97016 0.00096 0.01154 0.00632 0.01625 2.98641 D11 -2.95204 -0.00102 0.00396 -0.00006 0.00423 -2.94780 D12 0.01599 -0.00010 0.01111 -0.00045 0.00996 0.02595 D13 2.72920 -0.00059 0.00913 -0.02743 -0.01907 2.71013 D14 -1.56314 -0.00057 -0.00173 -0.01298 -0.01570 -1.57884 D15 0.54334 -0.00265 -0.00476 -0.03104 -0.03561 0.50773 D16 -0.80377 0.00080 0.00818 -0.00213 0.00666 -0.79711 D17 1.18707 0.00082 -0.00269 0.01231 0.01004 1.19711 D18 -2.98963 -0.00127 -0.00572 -0.00575 -0.00987 -2.99950 D19 0.97381 0.00085 0.02262 0.00034 0.02112 0.99492 D20 2.96465 0.00087 0.01176 0.01479 0.02449 2.98914 D21 -1.21205 -0.00122 0.00873 -0.00327 0.00458 -1.20747 D22 -0.98561 -0.00011 -0.01351 -0.01683 -0.03023 -1.01584 D23 0.98523 0.00055 0.00582 -0.01088 -0.00717 0.97806 D24 -3.12483 -0.00042 -0.00700 -0.00775 -0.01407 -3.13891 D25 -1.15400 0.00024 0.01234 -0.00179 0.00899 -1.14501 D26 1.11986 -0.00158 -0.00263 -0.01294 -0.01371 1.10615 D27 3.09070 -0.00091 0.01670 -0.00698 0.00935 3.10005 D28 0.03984 -0.00076 -0.00733 -0.00690 -0.01451 0.02533 D29 2.23395 0.00123 0.00562 0.00346 0.00813 2.24208 D30 -2.06568 0.00274 0.02017 0.01382 0.03301 -2.03267 D31 1.12830 0.00302 -0.00813 0.01500 0.00517 1.13347 D32 -2.18623 -0.00128 -0.00619 -0.00175 -0.00702 -2.19325 D33 0.00788 0.00070 0.00675 0.00861 0.01561 0.02349 D34 1.99143 0.00222 0.02130 0.01897 0.04049 2.03192 D35 -1.09778 0.00250 -0.00699 0.02015 0.01266 -1.08512 D36 2.12464 -0.00374 -0.02204 -0.02038 -0.04229 2.08235 D37 -1.96443 -0.00176 -0.00909 -0.01003 -0.01965 -1.98408 D38 0.01912 -0.00024 0.00545 0.00034 0.00523 0.02435 D39 -3.07009 0.00004 -0.02284 0.00152 -0.02261 -3.09270 D40 -1.06152 -0.00484 -0.02005 -0.02782 -0.04595 -1.10747 D41 1.13260 -0.00285 -0.00710 -0.01746 -0.02331 1.10928 D42 3.11615 -0.00134 0.00745 -0.00709 0.00157 3.11771 D43 0.02694 -0.00105 -0.02085 -0.00591 -0.02627 0.00067 D44 2.56063 0.00072 0.06986 0.04712 0.11800 2.67864 D45 -2.46110 -0.00222 0.05284 0.02810 0.08019 -2.38092 D46 0.75360 -0.00037 0.05008 0.04182 0.08883 0.84243 D47 -2.96558 -0.00130 -0.00760 -0.00076 -0.00743 -2.97300 D48 0.59543 -0.00331 -0.03390 -0.03351 -0.06704 0.52839 D49 -1.15874 -0.00176 -0.03224 -0.03167 -0.06271 -1.22145 D50 -0.00313 -0.00021 -0.00359 0.00109 -0.00253 -0.00566 D51 -2.72532 -0.00222 -0.02989 -0.03166 -0.06214 -2.78746 D52 1.80370 -0.00066 -0.02823 -0.02982 -0.05781 1.74590 D53 -0.59721 0.00270 0.02981 0.03241 0.06250 -0.53470 D54 -2.76716 0.00023 0.00717 0.02216 0.02977 -2.73740 D55 1.52803 0.00009 0.01560 0.00840 0.02425 1.55227 D56 2.94935 0.00080 -0.00052 0.00282 0.00262 2.95197 D57 0.77939 -0.00168 -0.02315 -0.00743 -0.03011 0.74928 D58 -1.20860 -0.00181 -0.01473 -0.02119 -0.03564 -1.24424 D59 0.00449 0.00054 0.02763 0.03319 0.05740 0.06189 D60 2.13224 0.00088 0.02971 0.01345 0.04210 2.17434 D61 -0.82953 0.00053 -0.00914 -0.01896 -0.02581 -0.85534 D62 -2.65903 0.00027 -0.03059 -0.01820 -0.04788 -2.70691 D63 2.40260 0.00112 -0.05641 -0.01506 -0.07256 2.33004 D64 -1.31030 0.00262 -0.05109 -0.04814 -0.10296 -1.41327 D65 -0.04439 -0.00018 0.01588 0.03394 0.04650 0.00210 D66 3.07889 -0.00147 -0.10485 -0.07820 -0.18553 2.89336 D67 1.91569 0.00325 0.04809 -0.00893 0.03932 1.95501 D68 -3.10159 0.00045 0.11505 0.07315 0.18878 -2.91280 D69 0.02170 -0.00084 -0.00568 -0.03898 -0.04325 -0.02155 D70 1.67664 -0.00184 0.03120 0.02595 0.05927 1.73591 D71 1.07528 -0.00008 0.04590 0.04116 0.08639 1.16167 D72 -1.56516 -0.00238 -0.08726 -0.01881 -0.10135 -1.66650 D73 -2.16652 -0.00062 -0.07257 -0.00360 -0.07422 -2.24074 D74 -0.07003 0.00122 -0.01948 0.06886 0.04814 -0.02189 D75 3.03144 0.00093 0.02171 0.01781 0.04148 3.07292 D76 -3.12634 0.00162 0.08170 0.10567 0.18035 -2.94599 D77 -0.02487 0.00133 0.12289 0.05462 0.17369 0.14882 D78 -1.01114 0.00009 -0.07235 -0.07698 -0.14268 -1.15382 D79 2.15144 0.00158 0.06589 0.05175 0.12391 2.27535 D80 -1.94124 0.00078 0.01461 -0.00549 0.00624 -1.93501 D81 1.25564 -0.00015 -0.02066 -0.00565 -0.02728 1.22836 D82 0.03342 0.00023 0.02924 -0.00322 0.02462 0.05804 D83 -3.05288 -0.00070 -0.00603 -0.00338 -0.00890 -3.06178 D84 -3.12540 -0.00098 -0.08449 -0.10898 -0.19568 2.96211 D85 0.07148 -0.00192 -0.11975 -0.10914 -0.22919 -0.15771 D86 0.09054 -0.00113 0.03776 -0.07037 -0.03232 0.05823 D87 -3.01928 -0.00091 0.00540 -0.03000 -0.02697 -3.04625 D88 -0.07720 0.00057 -0.04108 0.04643 0.00575 -0.07145 D89 3.02087 0.00128 -0.01352 0.04651 0.03206 3.05293 Item Value Threshold Converged? Maximum Force 0.009462 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.182928 0.001800 NO RMS Displacement 0.033078 0.001200 NO Predicted change in Energy=-9.603214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029255 -0.208712 -0.086024 2 1 0 -0.074133 -0.226972 1.013303 3 6 0 1.166297 -0.228321 -0.762283 4 1 0 2.115485 -0.273571 -0.209682 5 6 0 1.232733 -0.666376 -2.169313 6 1 0 2.113034 -0.233229 -2.706045 7 1 0 1.422300 -1.774925 -2.139893 8 6 0 -1.215103 0.066353 -0.807036 9 1 0 -2.140035 0.264850 -0.248957 10 6 0 -1.113976 0.271413 -2.165687 11 1 0 -1.978630 0.642613 -2.739073 12 6 0 -0.050083 -0.404494 -2.951380 13 1 0 0.178945 0.143980 -3.904583 14 1 0 -0.485940 -1.391689 -3.273061 15 6 0 -0.032851 2.173558 -1.935388 16 6 0 1.133485 1.923128 -1.220729 17 1 0 -0.197775 2.012143 -2.985455 18 6 0 -0.919959 2.997520 -1.075729 19 1 0 2.072200 1.525511 -1.600279 20 6 0 1.005287 2.615019 0.090799 21 8 0 -0.276541 3.205516 0.163274 22 8 0 -2.004143 3.534176 -1.224960 23 8 0 1.737041 2.785581 1.049584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100394 0.000000 3 C 1.373701 2.165958 0.000000 4 H 2.149281 2.508444 1.099261 0.000000 5 C 2.478339 3.468432 1.475140 2.184880 0.000000 6 H 3.384452 4.314776 2.162070 2.496691 1.118315 7 H 2.962838 3.818130 2.086943 2.541709 1.125025 8 C 1.414833 2.168291 2.399979 3.400764 2.895615 9 H 2.169378 2.470454 3.382093 4.289626 3.991304 10 C 2.394189 3.381663 2.723770 3.814760 2.527153 11 H 3.400513 4.296931 3.815336 4.898877 3.514389 12 C 2.872113 3.968729 2.510530 3.496246 1.525066 13 H 3.840460 4.938345 3.314743 4.192473 2.185934 14 H 3.430044 4.460838 3.222936 4.171558 2.167527 15 C 3.015853 3.802502 2.929702 3.685356 3.117955 16 C 2.680347 3.327487 2.199996 2.609987 2.759564 17 H 3.656131 4.584647 3.438439 4.275579 3.144344 18 C 3.471714 3.934060 3.854447 4.545767 4.387954 19 H 3.117149 3.809036 2.144487 2.274276 2.415134 20 C 3.012474 3.176959 2.972920 3.109145 3.990913 21 O 3.432238 3.541962 3.837926 4.238506 4.765545 22 O 4.382531 4.783409 4.941877 5.700971 5.386447 23 O 3.657212 3.515273 3.562614 3.329773 4.746749 6 7 8 9 10 6 H 0.000000 7 H 1.781704 0.000000 8 C 3.843499 3.481767 0.000000 9 H 4.936999 4.519574 1.098341 0.000000 10 C 3.310626 3.258966 1.377756 2.174096 0.000000 11 H 4.184484 4.215427 2.155880 2.523774 1.101901 12 C 2.183712 2.168986 2.485393 3.481237 1.485272 13 H 2.306400 2.888296 3.397674 4.330805 2.170631 14 H 2.901414 2.252181 2.956154 3.824312 2.094425 15 C 3.315322 4.213051 2.666685 3.305667 2.200005 16 C 2.795632 3.821501 3.022353 3.796071 2.944858 17 H 3.234131 4.204937 3.092987 3.783362 2.131099 18 C 4.721728 5.421702 2.958217 3.104774 2.942331 19 H 2.077872 3.406821 3.683034 4.599811 3.470471 20 C 4.142699 4.941810 3.497419 3.941038 3.882717 21 O 5.076222 5.744165 3.417126 3.505719 3.838531 22 O 5.773916 6.384682 3.580928 3.414607 3.510411 23 O 4.833150 5.574051 4.422261 4.803333 4.978685 11 12 13 14 15 11 H 0.000000 12 C 2.204723 0.000000 13 H 2.502434 1.123331 0.000000 14 H 2.579080 1.126056 1.788622 0.000000 15 C 2.603028 2.771081 2.835802 3.834794 0.000000 16 C 3.691930 3.132701 3.358509 4.221684 1.390608 17 H 2.260036 2.421386 2.115832 3.428094 1.075125 18 C 3.071333 3.981012 4.165657 4.927657 1.484887 19 H 4.299487 3.170880 3.286770 4.225203 2.227892 20 C 4.560956 4.414309 4.769900 5.439947 2.319063 21 O 4.229562 4.773314 5.111549 5.743391 2.351320 22 O 3.264096 4.723558 4.841454 5.546513 2.498396 23 O 5.722975 5.420158 5.826619 6.409095 3.523797 16 17 18 19 20 16 C 0.000000 17 H 2.212336 0.000000 18 C 2.322062 2.267062 0.000000 19 H 1.087817 2.703388 3.375645 0.000000 20 C 1.488373 3.357701 2.283345 2.277076 0.000000 21 O 2.355452 3.368210 1.411516 3.383655 1.413160 22 O 3.527067 2.945996 1.218904 4.559844 3.410681 23 O 2.502484 4.541283 3.409035 2.953283 1.218123 21 22 23 21 O 0.000000 22 O 2.240496 0.000000 23 O 2.239733 4.441892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.934537 -0.686487 1.427038 2 1 0 -0.435092 -1.203358 2.260265 3 6 0 -1.369856 -1.361846 0.312838 4 1 0 -1.234536 -2.450013 0.235658 5 6 0 -2.416325 -0.791943 -0.556732 6 1 0 -2.360651 -1.188246 -1.600990 7 1 0 -3.395489 -1.168897 -0.150747 8 6 0 -0.925356 0.728155 1.405639 9 1 0 -0.410847 1.266524 2.212976 10 6 0 -1.385810 1.361572 0.272072 11 1 0 -1.250991 2.448037 0.147154 12 6 0 -2.438795 0.732931 -0.565822 13 1 0 -2.419095 1.117325 -1.621155 14 1 0 -3.420434 1.083117 -0.139493 15 6 0 0.303488 0.678169 -0.960508 16 6 0 0.314736 -0.712299 -0.944230 17 1 0 -0.313170 1.315030 -1.568814 18 6 0 1.506039 1.147164 -0.226476 19 1 0 -0.293269 -1.388149 -1.541642 20 6 0 1.545687 -1.135834 -0.222682 21 8 0 2.210320 0.019353 0.247241 22 8 0 2.002981 2.236628 0.001217 23 8 0 2.078942 -2.204588 0.016538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2726129 0.8195345 0.6239318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4885141684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.447877032185E-01 A.U. after 18 cycles Convg = 0.9804D-08 -V/T = 0.9990 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 0.000582170 0.001263530 0.004089934 2 1 0.001372872 0.000144771 0.000450354 3 6 -0.003312555 -0.022815446 0.017957849 4 1 0.002576394 0.000986375 0.002627679 5 6 -0.004502972 -0.005232599 -0.010948966 6 1 0.001363416 0.002953272 -0.000735588 7 1 -0.000276341 -0.003025277 -0.001278081 8 6 0.000169337 -0.000114035 -0.005649447 9 1 -0.001743009 0.000690730 -0.000945254 10 6 -0.016713869 -0.021195863 0.007628665 11 1 -0.000613436 0.000498491 -0.000262630 12 6 0.002981171 -0.004546738 -0.003236931 13 1 -0.000051524 0.001484455 0.001936267 14 1 0.000284702 -0.001941736 -0.000704253 15 6 0.017040543 0.008671780 0.011255376 16 6 -0.006591822 0.016202209 -0.007656743 17 1 0.000840645 0.011981639 -0.014658742 18 6 0.002797911 0.002222565 0.001854284 19 1 0.007565387 0.012075436 -0.002150985 20 6 -0.004369587 -0.001434111 -0.001666184 21 8 0.001719605 0.001656294 -0.001163774 22 8 -0.001968415 -0.000471089 0.001059533 23 8 0.000849376 -0.000054651 0.002197636 ------------------------------------------------------------------- Cartesian Forces: Max 0.022815446 RMS 0.007055332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013299893 RMS 0.002505995 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.04D-02 DEPred=-9.60D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 8.02D-01 DXNew= 1.4270D+00 2.4046D+00 Trust test= 1.09D+00 RLast= 8.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.01036 0.01075 0.01211 0.01467 Eigenvalues --- 0.01570 0.01918 0.02094 0.02149 0.02298 Eigenvalues --- 0.02345 0.02819 0.03158 0.03539 0.03936 Eigenvalues --- 0.04526 0.04581 0.04924 0.05164 0.05342 Eigenvalues --- 0.06796 0.07199 0.07338 0.08455 0.08702 Eigenvalues --- 0.09530 0.10749 0.11407 0.11774 0.12717 Eigenvalues --- 0.15121 0.15497 0.15909 0.16695 0.17009 Eigenvalues --- 0.23902 0.24974 0.24997 0.26385 0.26539 Eigenvalues --- 0.28144 0.30867 0.30915 0.31142 0.31158 Eigenvalues --- 0.31535 0.32217 0.33010 0.33363 0.33537 Eigenvalues --- 0.33720 0.33848 0.35336 0.38963 0.41660 Eigenvalues --- 0.42873 0.44284 0.47267 0.57085 0.95316 Eigenvalues --- 0.977171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.95605239D-03 EMin= 9.20676628D-03 Quartic linear search produced a step of 0.39468. Iteration 1 RMS(Cart)= 0.02540915 RMS(Int)= 0.00194092 Iteration 2 RMS(Cart)= 0.00116632 RMS(Int)= 0.00155830 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00155830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155830 Iteration 1 RMS(Cart)= 0.00018604 RMS(Int)= 0.00010552 Iteration 2 RMS(Cart)= 0.00008099 RMS(Int)= 0.00011756 Iteration 3 RMS(Cart)= 0.00003793 RMS(Int)= 0.00013042 Iteration 4 RMS(Cart)= 0.00001899 RMS(Int)= 0.00013812 Iteration 5 RMS(Cart)= 0.00000997 RMS(Int)= 0.00014239 Iteration 6 RMS(Cart)= 0.00000538 RMS(Int)= 0.00014473 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00014601 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00014671 Iteration 9 RMS(Cart)= 0.00000090 RMS(Int)= 0.00014709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07944 0.00039 0.00023 0.00110 0.00133 2.08078 R2 2.59592 0.00137 0.00559 0.00227 0.00771 2.60363 R3 2.67365 0.00580 -0.01024 0.01378 0.00362 2.67727 R4 2.07730 0.00350 -0.00356 0.01055 0.00700 2.08430 R5 2.78761 0.01106 -0.02437 0.04650 0.01923 2.80684 R6 4.15739 0.01164 0.00000 0.00000 0.00000 4.15739 R7 4.05249 0.00950 0.10190 0.09814 0.20167 4.25417 R8 2.11331 0.00257 -0.00332 0.00843 0.00510 2.11841 R9 2.12599 0.00290 -0.00011 0.00978 0.00967 2.13566 R10 2.88196 0.00014 -0.00211 0.00412 0.00071 2.88267 R11 4.56394 0.00763 0.08932 0.10601 0.19557 4.75951 R12 2.07556 0.00111 -0.00335 0.00558 0.00223 2.07779 R13 2.60358 -0.00173 0.00214 0.00430 0.00665 2.61024 R14 2.08229 0.00079 -0.00312 0.00467 0.00154 2.08384 R15 2.80676 0.00421 -0.00817 0.01882 0.00907 2.81582 R16 4.15741 0.01330 0.00000 0.00000 0.00000 4.15741 R17 4.02719 0.01048 0.06991 0.08506 0.15579 4.18299 R18 2.12279 -0.00093 -0.00146 -0.00277 -0.00423 2.11856 R19 2.12794 0.00179 0.00118 0.00641 0.00759 2.13553 R20 4.57576 0.00522 0.06621 0.05369 0.12149 4.69725 R21 2.62787 -0.00572 0.01191 -0.01295 0.00137 2.62924 R22 2.03169 0.00931 -0.01378 0.02349 0.01017 2.04186 R23 2.80603 0.00271 -0.00181 0.00301 0.00143 2.80746 R24 2.05568 0.00186 0.00715 -0.00453 0.00513 2.06081 R25 2.81262 0.00055 -0.00083 -0.00435 -0.00465 2.80797 R26 2.66738 -0.00204 0.00414 -0.00970 -0.00659 2.66079 R27 2.30339 0.00141 0.00073 -0.00009 0.00064 2.30403 R28 2.67049 -0.00273 0.00413 -0.01154 -0.00834 2.66214 R29 2.30192 0.00223 -0.00006 0.00103 0.00097 2.30288 A1 2.12595 -0.00045 0.00175 -0.00764 -0.00503 2.12092 A2 2.06935 0.00241 -0.00375 0.01235 0.00913 2.07849 A3 2.07300 -0.00197 0.00239 -0.00453 -0.00363 2.06936 A4 2.09973 -0.00010 -0.00242 -0.00653 -0.00969 2.09004 A5 2.10947 -0.00051 0.00821 0.00321 0.01233 2.12180 A6 1.64651 0.00089 -0.01798 -0.00876 -0.02574 1.62077 A7 2.15118 0.00003 -0.02015 -0.01539 -0.03769 2.11349 A8 2.01349 0.00123 -0.00189 0.01117 0.00862 2.02211 A9 1.72935 0.00004 0.00263 -0.00445 -0.00248 1.72687 A10 1.43573 0.00092 0.00111 -0.00311 0.00040 1.43613 A11 1.66324 -0.00270 0.00613 -0.00794 -0.00284 1.66040 A12 1.95867 -0.00038 -0.00872 -0.00620 -0.01542 1.94325 A13 1.84965 -0.00029 -0.00804 0.01541 0.00701 1.85666 A14 1.98259 0.00080 0.00167 0.00267 0.00449 1.98708 A15 1.83544 0.00073 0.00883 0.00440 0.01339 1.84882 A16 1.92783 -0.00006 0.00908 -0.00805 0.00084 1.92867 A17 1.03323 -0.00066 -0.01404 -0.01324 -0.02545 1.00778 A18 1.90112 -0.00085 -0.00276 -0.00713 -0.00924 1.89188 A19 2.54908 0.00080 0.00818 0.00689 0.01694 2.56603 A20 1.83108 0.00003 -0.00556 -0.00126 -0.00959 1.82149 A21 2.07376 0.00061 -0.00090 0.00525 0.00489 2.07865 A22 2.06004 0.00234 -0.00159 0.00834 0.00568 2.06572 A23 2.13646 -0.00300 0.00281 -0.01458 -0.01135 2.12511 A24 2.10098 -0.00067 0.00258 -0.00046 0.00152 2.10249 A25 2.10191 0.00136 0.00817 0.00735 0.01598 2.11789 A26 2.13231 0.00062 -0.02405 -0.00411 -0.02809 2.10422 A27 2.02652 -0.00037 -0.00253 -0.00169 -0.00555 2.02096 A28 1.43238 0.00043 -0.00438 -0.00196 -0.00661 1.42577 A29 1.99258 -0.00072 0.00250 -0.00458 -0.00327 1.98931 A30 1.92569 0.00070 0.00771 -0.00507 0.00341 1.92910 A31 1.89814 -0.00039 -0.00632 -0.00056 -0.00688 1.89127 A32 1.80277 -0.00019 0.00035 -0.00573 -0.00561 1.79717 A33 1.95274 0.00015 0.00052 -0.00219 -0.00193 1.95081 A34 1.84712 -0.00044 -0.01251 0.01180 -0.00029 1.84683 A35 1.83854 0.00073 0.00762 0.00197 0.00958 1.84812 A36 1.06237 -0.00182 0.00040 -0.02069 -0.01986 1.04251 A37 2.58174 0.00054 0.00668 0.00522 0.01174 2.59348 A38 2.21876 0.00121 0.00968 0.01465 0.01891 2.23767 A39 1.87914 -0.00077 0.00084 -0.00600 -0.00542 1.87371 A40 2.16170 -0.00043 -0.01848 -0.01760 -0.03832 2.12338 A41 1.87100 0.00035 -0.00523 0.00083 -0.00314 1.86786 A42 1.84654 -0.00065 0.03166 -0.01286 0.01859 1.86513 A43 2.22721 -0.00025 -0.00636 -0.00607 -0.01984 2.20737 A44 1.87224 0.00031 -0.00274 0.00121 -0.00328 1.86896 A45 2.15519 0.00014 -0.00211 -0.00625 -0.01827 2.13692 A46 1.38257 0.00065 -0.02931 -0.04233 -0.07123 1.31134 A47 1.69788 0.00042 -0.03804 -0.04044 -0.07721 1.62067 A48 1.89402 0.00070 0.00084 0.00631 0.00743 1.90145 A49 2.35297 0.00049 -0.00083 0.00155 -0.00022 2.35275 A50 2.03537 -0.00116 -0.00010 -0.00547 -0.00654 2.02884 A51 1.68504 0.00149 -0.05090 -0.04733 -0.09635 1.58869 A52 1.89396 0.00120 0.00214 0.00603 0.00941 1.90337 A53 2.35594 -0.00019 -0.00161 -0.00131 -0.00363 2.35231 A54 2.03311 -0.00102 -0.00015 -0.00486 -0.00573 2.02738 A55 1.88271 -0.00136 -0.00043 -0.00596 -0.00674 1.87597 D1 0.01096 0.00001 0.00230 -0.00852 -0.00582 0.00515 D2 2.76900 0.00216 0.01324 0.01775 0.03204 2.80104 D3 -1.78960 -0.00056 0.01110 0.00354 0.01457 -1.77502 D4 -1.75787 -0.00121 0.01798 0.01217 0.02736 -1.73050 D5 2.96529 0.00016 0.00425 -0.00607 -0.00190 2.96339 D6 -0.55986 0.00231 0.01519 0.02019 0.03596 -0.52390 D7 1.16473 -0.00041 0.01306 0.00599 0.01848 1.18322 D8 1.19646 -0.00106 0.01994 0.01462 0.03128 1.22774 D9 0.01266 0.00016 0.00416 0.00173 0.00539 0.01805 D10 2.98641 -0.00049 0.00642 -0.00608 -0.00073 2.98568 D11 -2.94780 0.00031 0.00167 0.00146 0.00307 -2.94473 D12 0.02595 -0.00035 0.00393 -0.00634 -0.00305 0.02290 D13 2.71013 -0.00101 -0.00753 -0.02823 -0.03624 2.67389 D14 -1.57884 -0.00049 -0.00619 -0.01719 -0.02406 -1.60289 D15 0.50773 -0.00127 -0.01405 -0.01421 -0.02819 0.47954 D16 -0.79711 0.00079 0.00263 -0.00680 -0.00364 -0.80075 D17 1.19711 0.00130 0.00396 0.00424 0.00854 1.20565 D18 -2.99950 0.00052 -0.00390 0.00722 0.00441 -2.99510 D19 0.99492 -0.00029 0.00833 -0.01358 -0.00616 0.98877 D20 2.98914 0.00022 0.00967 -0.00254 0.00602 2.99516 D21 -1.20747 -0.00056 0.00181 0.00044 0.00189 -1.20558 D22 -1.01584 0.00064 -0.01193 -0.01478 -0.02648 -1.04232 D23 0.97806 0.00085 -0.00283 -0.01903 -0.02292 0.95513 D24 -3.13891 0.00053 -0.00555 -0.00516 -0.01035 3.13393 D25 -1.14501 0.00074 0.00355 -0.00941 -0.00680 -1.15181 D26 1.10615 -0.00014 -0.00541 -0.01404 -0.01812 1.08803 D27 3.10005 0.00007 0.00369 -0.01829 -0.01457 3.08548 D28 0.02533 -0.00031 -0.00573 0.00054 -0.00535 0.01998 D29 2.24208 -0.00009 0.00321 -0.01037 -0.00773 2.23435 D30 -2.03267 0.00095 0.01303 -0.01110 0.00170 -2.03097 D31 1.13347 0.00185 0.00204 0.01385 0.01494 1.14841 D32 -2.19325 -0.00039 -0.00277 0.01347 0.01120 -2.18206 D33 0.02349 -0.00017 0.00616 0.00256 0.00882 0.03232 D34 2.03192 0.00087 0.01598 0.00183 0.01825 2.05018 D35 -1.08512 0.00177 0.00500 0.02678 0.03150 -1.05362 D36 2.08235 -0.00075 -0.01669 0.01670 -0.00005 2.08230 D37 -1.98408 -0.00053 -0.00776 0.00580 -0.00243 -1.98651 D38 0.02435 0.00052 0.00206 0.00507 0.00701 0.03135 D39 -3.09270 0.00142 -0.00892 0.03002 0.02025 -3.07245 D40 -1.10747 -0.00109 -0.01814 -0.00192 -0.01870 -1.12617 D41 1.10928 -0.00088 -0.00920 -0.01283 -0.02108 1.08820 D42 3.11771 0.00017 0.00062 -0.01356 -0.01165 3.10606 D43 0.00067 0.00107 -0.01037 0.01139 0.00159 0.00226 D44 2.67864 -0.00078 0.04657 0.00368 0.05095 2.72958 D45 -2.38092 -0.00133 0.03165 -0.01873 0.01213 -2.36878 D46 0.84243 -0.00062 0.03506 0.01392 0.04716 0.88958 D47 -2.97300 0.00055 -0.00293 0.01195 0.00935 -2.96366 D48 0.52839 -0.00038 -0.02646 -0.00448 -0.03085 0.49754 D49 -1.22145 0.00108 -0.02475 0.00599 -0.01820 -1.23964 D50 -0.00566 0.00027 -0.00100 0.00598 0.00478 -0.00089 D51 -2.78746 -0.00066 -0.02453 -0.01045 -0.03542 -2.82287 D52 1.74590 0.00080 -0.02282 0.00002 -0.02277 1.72313 D53 -0.53470 0.00132 0.02467 0.01066 0.03553 -0.49917 D54 -2.73740 0.00082 0.01175 0.02326 0.03518 -2.70222 D55 1.55227 0.00012 0.00957 0.01529 0.02495 1.57722 D56 2.95197 0.00050 0.00103 -0.00524 -0.00404 2.94793 D57 0.74928 0.00001 -0.01189 0.00735 -0.00439 0.74489 D58 -1.24424 -0.00069 -0.01406 -0.00061 -0.01462 -1.25886 D59 0.06189 0.00066 0.02265 0.00663 0.02763 0.08952 D60 2.17434 0.00027 0.01662 0.00393 0.01975 2.19410 D61 -0.85534 0.00123 -0.01019 -0.01799 -0.02631 -0.88165 D62 -2.70691 0.00048 -0.01890 -0.01335 -0.03168 -2.73859 D63 2.33004 0.00288 -0.02864 0.02690 -0.00123 2.32881 D64 -1.41327 0.00021 -0.04064 -0.04845 -0.09107 -1.50434 D65 0.00210 -0.00025 0.01835 0.01382 0.03009 0.03220 D66 2.89336 0.00064 -0.07323 -0.03465 -0.10938 2.78398 D67 1.95501 0.00030 0.01552 -0.00317 0.01273 1.96774 D68 -2.91280 -0.00015 0.07451 0.05910 0.13390 -2.77891 D69 -0.02155 0.00073 -0.01707 0.01063 -0.00558 -0.02712 D70 1.73591 -0.00025 0.02339 0.03720 0.06237 1.79828 D71 1.16167 -0.00041 0.03410 0.04303 0.07636 1.23804 D72 -1.66650 -0.00035 -0.04000 -0.01256 -0.04925 -1.71575 D73 -2.24074 -0.00051 -0.02929 -0.00673 -0.03525 -2.27599 D74 -0.02189 -0.00016 0.01900 0.00196 0.02044 -0.00145 D75 3.07292 0.00089 0.01637 0.06973 0.08747 -3.12279 D76 -2.94599 -0.00034 0.07118 0.04028 0.10719 -2.83880 D77 0.14882 0.00071 0.06855 0.10806 0.17422 0.32304 D78 -1.15382 0.00152 -0.05631 -0.04014 -0.09080 -1.24462 D79 2.27535 0.00049 0.04890 0.01459 0.06655 2.34190 D80 -1.93501 -0.00123 0.00246 -0.01502 -0.01436 -1.94937 D81 1.22836 -0.00065 -0.01077 -0.00653 -0.01805 1.21032 D82 0.05804 -0.00099 0.00972 -0.01954 -0.01071 0.04733 D83 -3.06178 -0.00041 -0.00351 -0.01106 -0.01439 -3.07616 D84 2.96211 -0.00022 -0.07723 -0.06557 -0.14367 2.81843 D85 -0.15771 0.00036 -0.09046 -0.05708 -0.14735 -0.30506 D86 0.05823 -0.00053 -0.01275 -0.01450 -0.02721 0.03101 D87 -3.04625 -0.00140 -0.01064 -0.06842 -0.08035 -3.12660 D88 -0.07145 0.00097 0.00227 0.02100 0.02359 -0.04786 D89 3.05293 0.00051 0.01265 0.01431 0.02649 3.07942 Item Value Threshold Converged? Maximum Force 0.011760 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.155082 0.001800 NO RMS Displacement 0.025116 0.001200 NO Predicted change in Energy=-3.852386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028028 -0.196801 -0.071973 2 1 0 -0.059513 -0.192457 1.028667 3 6 0 1.165387 -0.252713 -0.758203 4 1 0 2.115790 -0.299247 -0.200442 5 6 0 1.226201 -0.682351 -2.178724 6 1 0 2.108839 -0.232646 -2.703501 7 1 0 1.407638 -1.797772 -2.166822 8 6 0 -1.213406 0.082110 -0.796037 9 1 0 -2.135401 0.313802 -0.243599 10 6 0 -1.121152 0.258124 -2.162945 11 1 0 -1.982171 0.639116 -2.736949 12 6 0 -0.055338 -0.411373 -2.960516 13 1 0 0.171212 0.148751 -3.904862 14 1 0 -0.490429 -1.402433 -3.285425 15 6 0 -0.021815 2.150086 -1.934993 16 6 0 1.136234 1.901226 -1.205058 17 1 0 -0.168788 2.071359 -3.002558 18 6 0 -0.911399 2.982359 -1.084644 19 1 0 2.106053 1.607577 -1.608150 20 6 0 0.994165 2.609030 0.093698 21 8 0 -0.273817 3.220453 0.147972 22 8 0 -2.024999 3.460847 -1.216912 23 8 0 1.713120 2.776027 1.063380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101099 0.000000 3 C 1.377780 2.167237 0.000000 4 H 2.150106 2.500811 1.102963 0.000000 5 C 2.499449 3.490045 1.485317 2.202665 0.000000 6 H 3.390048 4.316531 2.162103 2.503955 1.121015 7 H 3.002106 3.865323 2.104781 2.571713 1.130144 8 C 1.416750 2.176327 2.402539 3.403485 2.906528 9 H 2.175131 2.486819 3.388357 4.295383 4.004673 10 C 2.402923 3.393595 2.731761 3.826209 2.528797 11 H 3.408743 4.309059 3.823338 4.909957 3.514476 12 C 2.896630 3.995187 2.522999 3.513456 1.525441 13 H 3.853588 4.950693 3.324308 4.207709 2.187073 14 H 3.463183 4.501236 3.232714 4.186468 2.165670 15 C 2.996457 3.777857 2.927067 3.684732 3.104778 16 C 2.653508 3.286768 2.199996 2.609763 2.762425 17 H 3.708462 4.624670 3.495492 4.323300 3.194937 18 C 3.451508 3.907845 3.858146 4.551332 4.381375 19 H 3.189031 3.857797 2.251208 2.370172 2.518624 20 C 2.990821 3.135719 2.990756 3.130916 4.006361 21 O 3.433135 3.531218 3.867214 4.268478 4.784919 22 O 4.321709 4.717243 4.917266 5.684862 5.353642 23 O 3.627441 3.457648 3.576512 3.349134 4.765365 6 7 8 9 10 6 H 0.000000 7 H 1.797033 0.000000 8 C 3.843800 3.504694 0.000000 9 H 4.935919 4.550897 1.099521 0.000000 10 C 3.311480 3.259065 1.381277 2.171564 0.000000 11 H 4.182995 4.213582 2.160646 2.519147 1.102719 12 C 2.186700 2.166183 2.503920 3.497740 1.490070 13 H 2.311521 2.887643 3.403880 4.330422 2.171737 14 H 2.909163 2.238353 2.987242 3.860583 2.101243 15 C 3.287507 4.205076 2.644548 3.271085 2.200005 16 C 2.782930 3.831611 2.999549 3.761372 2.951800 17 H 3.253530 4.260722 3.149138 3.816861 2.213542 18 C 4.698807 5.422057 2.930179 3.053971 2.937377 19 H 2.141547 3.520838 3.742377 4.639589 3.541705 20 C 4.140283 4.969992 3.471358 3.895642 3.885069 21 O 5.072656 5.776517 3.409279 3.473823 3.851455 22 O 5.739378 6.351252 3.500241 3.295970 3.459675 23 O 4.837158 5.607777 4.390806 4.752038 4.978163 11 12 13 14 15 11 H 0.000000 12 C 2.205946 0.000000 13 H 2.498306 1.121094 0.000000 14 H 2.587285 1.130075 1.796563 0.000000 15 C 2.601760 2.759328 2.814780 3.829315 0.000000 16 C 3.696493 3.138406 3.360265 4.229435 1.391335 17 H 2.325988 2.485678 2.150854 3.500099 1.080507 18 C 3.060629 3.971039 4.141861 4.924130 1.485642 19 H 4.350365 3.252178 3.338663 4.314526 2.220127 20 C 4.555403 4.421822 4.766414 5.451085 2.314828 21 O 4.231376 4.785456 5.104789 5.762483 2.355405 22 O 3.205388 4.681219 4.797749 5.503194 2.499297 23 O 5.715248 5.429429 5.827820 6.420846 3.520233 16 17 18 19 20 16 C 0.000000 17 H 2.227787 0.000000 18 C 2.318653 2.249396 0.000000 19 H 1.090532 2.708204 3.356948 0.000000 20 C 1.485913 3.350873 2.271351 2.266161 0.000000 21 O 2.357816 3.355188 1.408028 3.368845 1.408745 22 O 3.525047 2.926556 1.219242 4.544587 3.399800 23 O 2.498777 4.535415 3.397747 2.942234 1.218634 21 22 23 21 O 0.000000 22 O 2.233234 0.000000 23 O 2.232354 4.431957 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.895299 -0.697717 1.430371 2 1 0 -0.367287 -1.216851 2.245308 3 6 0 -1.368100 -1.378517 0.329805 4 1 0 -1.223071 -2.469491 0.257197 5 6 0 -2.422980 -0.805594 -0.544926 6 1 0 -2.350328 -1.207903 -1.588739 7 1 0 -3.410207 -1.175642 -0.137897 8 6 0 -0.896010 0.718760 1.402536 9 1 0 -0.354926 1.269220 2.185586 10 6 0 -1.397107 1.352676 0.282278 11 1 0 -1.264001 2.439085 0.148160 12 6 0 -2.450060 0.719524 -0.560762 13 1 0 -2.425250 1.102263 -1.614208 14 1 0 -3.436954 1.062538 -0.130120 15 6 0 0.278785 0.665017 -0.966135 16 6 0 0.310880 -0.725553 -0.932988 17 1 0 -0.284022 1.304884 -1.630449 18 6 0 1.484897 1.153362 -0.249237 19 1 0 -0.217694 -1.402390 -1.605120 20 6 0 1.558632 -1.116686 -0.227249 21 8 0 2.225116 0.045942 0.207097 22 8 0 1.933683 2.252764 0.027270 23 8 0 2.105192 -2.175873 0.026648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2753831 0.8224645 0.6261307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6048378696 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.490342074684E-01 A.U. after 15 cycles Convg = 0.2263D-08 -V/T = 0.9990 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 -0.000348877 0.000165931 -0.002258005 2 1 0.000680447 -0.000150787 -0.000514138 3 6 -0.003267187 -0.016223413 0.011096802 4 1 0.000486253 0.000415858 -0.000244582 5 6 -0.003621199 -0.003868978 -0.002518204 6 1 -0.000274385 0.001384672 0.000276570 7 1 0.000252401 0.001178646 -0.000556277 8 6 0.003174685 -0.001763478 -0.006427255 9 1 -0.000903299 -0.000182320 -0.000830727 10 6 -0.009546118 -0.014919196 0.007288822 11 1 -0.000357186 -0.000284324 0.000487866 12 6 -0.000978756 -0.005912265 0.002924492 13 1 -0.000131404 0.001640450 0.001314756 14 1 0.000928831 0.000748875 -0.000671875 15 6 0.011266595 0.011855562 0.004701846 16 6 0.000043939 0.015414269 -0.011955392 17 1 0.001782884 0.006587515 -0.009587945 18 6 -0.004404550 -0.002415998 0.002513704 19 1 0.003810348 0.004887503 0.000544822 20 6 0.000000590 -0.002668045 0.003491524 21 8 0.001126300 0.002069157 -0.000765390 22 8 -0.001834797 0.002029141 -0.000949235 23 8 0.002114485 0.000011226 0.002637823 ------------------------------------------------------------------- Cartesian Forces: Max 0.016223413 RMS 0.005163957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009832336 RMS 0.001800806 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.25D-03 DEPred=-3.85D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.4000D+00 1.7564D+00 Trust test= 1.10D+00 RLast= 5.85D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00863 0.01064 0.01098 0.01192 0.01429 Eigenvalues --- 0.01603 0.01899 0.02096 0.02109 0.02296 Eigenvalues --- 0.02390 0.02797 0.03192 0.03547 0.03977 Eigenvalues --- 0.04498 0.04702 0.04996 0.05172 0.05486 Eigenvalues --- 0.06753 0.07065 0.07180 0.07991 0.08655 Eigenvalues --- 0.09400 0.10638 0.11384 0.11650 0.12758 Eigenvalues --- 0.14893 0.15487 0.15827 0.16612 0.17255 Eigenvalues --- 0.23841 0.24994 0.25031 0.26309 0.26791 Eigenvalues --- 0.28172 0.30901 0.30914 0.31142 0.31157 Eigenvalues --- 0.31544 0.32122 0.32950 0.33378 0.33641 Eigenvalues --- 0.33710 0.33960 0.34770 0.38487 0.42562 Eigenvalues --- 0.42876 0.44770 0.46964 0.57868 0.95306 Eigenvalues --- 0.976711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56957968D-03 EMin= 8.63136894D-03 Quartic linear search produced a step of 0.43986. Iteration 1 RMS(Cart)= 0.02201045 RMS(Int)= 0.00101684 Iteration 2 RMS(Cart)= 0.00078831 RMS(Int)= 0.00077302 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00077302 Iteration 1 RMS(Cart)= 0.00008256 RMS(Int)= 0.00003987 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00001306 RMS(Int)= 0.00004836 Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00005038 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00005134 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00005181 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00005204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08078 -0.00053 0.00059 -0.00263 -0.00205 2.07873 R2 2.60363 -0.00240 0.00339 -0.00591 -0.00264 2.60098 R3 2.67727 0.00035 0.00159 -0.00878 -0.00736 2.66991 R4 2.08430 0.00028 0.00308 -0.00318 -0.00010 2.08419 R5 2.80684 0.00093 0.00846 -0.00593 0.00112 2.80796 R6 4.15739 0.00957 0.00000 0.00000 0.00000 4.15739 R7 4.25417 0.00622 0.08871 0.07092 0.15998 4.41415 R8 2.11841 0.00021 0.00224 -0.00224 0.00000 2.11842 R9 2.13566 -0.00113 0.00425 -0.00738 -0.00313 2.13254 R10 2.88267 -0.00163 0.00031 -0.00280 -0.00280 2.87986 R11 4.75951 0.00438 0.08602 0.07004 0.15629 4.91580 R12 2.07779 0.00030 0.00098 0.00166 0.00264 2.08043 R13 2.61024 -0.00601 0.00293 -0.00613 -0.00325 2.60698 R14 2.08384 -0.00007 0.00068 0.00033 0.00101 2.08485 R15 2.81582 -0.00134 0.00399 -0.00818 -0.00512 2.81071 R16 4.15741 0.00983 0.00000 0.00000 0.00000 4.15741 R17 4.18299 0.00823 0.06853 0.08632 0.15564 4.33862 R18 2.11856 -0.00031 -0.00186 -0.00080 -0.00266 2.11590 R19 2.13553 -0.00082 0.00334 -0.00419 -0.00085 2.13468 R20 4.69725 0.00430 0.05344 0.06357 0.11797 4.81522 R21 2.62924 -0.00097 0.00060 0.00269 0.00399 2.63323 R22 2.04186 0.00481 0.00447 0.00830 0.01304 2.05490 R23 2.80746 0.00386 0.00063 0.00548 0.00637 2.81382 R24 2.06081 -0.00050 0.00226 -0.00105 0.00250 2.06331 R25 2.80797 0.00333 -0.00204 0.00494 0.00278 2.81075 R26 2.66079 0.00182 -0.00290 0.00428 0.00131 2.66209 R27 2.30403 0.00258 0.00028 0.00175 0.00203 2.30606 R28 2.66214 0.00159 -0.00367 0.00367 -0.00028 2.66186 R29 2.30288 0.00335 0.00042 0.00269 0.00312 2.30600 A1 2.12092 -0.00052 -0.00221 -0.00440 -0.00631 2.11460 A2 2.07849 0.00082 0.00402 0.00364 0.00782 2.08630 A3 2.06936 -0.00029 -0.00160 0.00162 -0.00049 2.06887 A4 2.09004 0.00143 -0.00426 0.00467 -0.00003 2.09001 A5 2.12180 -0.00168 0.00543 -0.00393 0.00189 2.12369 A6 1.62077 0.00133 -0.01132 0.00562 -0.00489 1.61589 A7 2.11349 0.00036 -0.01658 -0.00028 -0.01805 2.09544 A8 2.02211 0.00032 0.00379 -0.00095 0.00262 2.02473 A9 1.72687 -0.00046 -0.00109 -0.00107 -0.00228 1.72459 A10 1.43613 0.00003 0.00017 -0.00565 -0.00430 1.43183 A11 1.66040 -0.00117 -0.00125 -0.00425 -0.00652 1.65388 A12 1.94325 -0.00025 -0.00678 -0.01072 -0.01788 1.92537 A13 1.85666 -0.00085 0.00308 0.00392 0.00687 1.86353 A14 1.98708 0.00072 0.00197 0.00136 0.00333 1.99041 A15 1.84882 0.00040 0.00589 0.00543 0.01150 1.86033 A16 1.92867 0.00005 0.00037 -0.00149 -0.00109 1.92759 A17 1.00778 -0.00082 -0.01119 -0.01906 -0.02932 0.97847 A18 1.89188 -0.00012 -0.00406 0.00250 -0.00129 1.89060 A19 2.56603 -0.00006 0.00745 -0.00394 0.00418 2.57020 A20 1.82149 0.00013 -0.00422 -0.00005 -0.00565 1.81585 A21 2.07865 0.00018 0.00215 0.00427 0.00662 2.08527 A22 2.06572 0.00182 0.00250 0.00092 0.00297 2.06869 A23 2.12511 -0.00202 -0.00499 -0.00591 -0.01074 2.11438 A24 2.10249 0.00003 0.00067 0.00050 0.00093 2.10342 A25 2.11789 -0.00049 0.00703 -0.00486 0.00261 2.12050 A26 2.10422 0.00136 -0.01236 0.01315 0.00049 2.10471 A27 2.02096 0.00032 -0.00244 -0.00018 -0.00315 2.01782 A28 1.42577 -0.00010 -0.00291 0.00193 -0.00064 1.42512 A29 1.98931 -0.00007 -0.00144 -0.00157 -0.00344 1.98587 A30 1.92910 0.00024 0.00150 -0.00254 -0.00067 1.92843 A31 1.89127 -0.00002 -0.00302 0.00371 0.00070 1.89197 A32 1.79717 0.00032 -0.00247 -0.00333 -0.00615 1.79102 A33 1.95081 0.00006 -0.00085 -0.00997 -0.01104 1.93976 A34 1.84683 -0.00071 -0.00013 0.00906 0.00894 1.85576 A35 1.84812 0.00049 0.00421 0.00274 0.00713 1.85525 A36 1.04251 -0.00183 -0.00873 -0.02681 -0.03521 1.00730 A37 2.59348 -0.00038 0.00516 -0.00211 0.00249 2.59597 A38 2.23767 -0.00023 0.00832 -0.00064 0.00433 2.24199 A39 1.87371 0.00057 -0.00239 0.00210 -0.00038 1.87334 A40 2.12338 -0.00004 -0.01685 -0.00271 -0.01917 2.10422 A41 1.86786 -0.00053 -0.00138 0.00310 0.00237 1.87023 A42 1.86513 -0.00057 0.00818 -0.02736 -0.01949 1.84565 A43 2.20737 0.00074 -0.00873 0.00442 -0.00819 2.19918 A44 1.86896 0.00071 -0.00144 0.00353 0.00122 1.87019 A45 2.13692 -0.00061 -0.00804 -0.01462 -0.02530 2.11162 A46 1.31134 0.00074 -0.03133 -0.03924 -0.06961 1.24173 A47 1.62067 0.00020 -0.03396 -0.04017 -0.07327 1.54740 A48 1.90145 -0.00130 0.00327 -0.00612 -0.00464 1.89681 A49 2.35275 0.00046 -0.00010 0.00234 0.00048 2.35323 A50 2.02884 0.00085 -0.00287 0.00590 0.00131 2.03014 A51 1.58869 0.00118 -0.04238 -0.04098 -0.08282 1.50587 A52 1.90337 -0.00107 0.00414 -0.00605 -0.00258 1.90079 A53 2.35231 0.00011 -0.00160 -0.00004 -0.00138 2.35093 A54 2.02738 0.00095 -0.00252 0.00580 0.00353 2.03091 A55 1.87597 0.00116 -0.00297 0.00951 0.00568 1.88164 D1 0.00515 0.00028 -0.00256 -0.00104 -0.00342 0.00173 D2 2.80104 0.00055 0.01409 -0.00192 0.01268 2.81372 D3 -1.77502 -0.00023 0.00641 -0.00394 0.00215 -1.77287 D4 -1.73050 -0.00102 0.01204 0.00348 0.01450 -1.71601 D5 2.96339 0.00044 -0.00084 0.00478 0.00387 2.96726 D6 -0.52390 0.00071 0.01582 0.00390 0.01996 -0.50394 D7 1.18322 -0.00006 0.00813 0.00188 0.00943 1.19265 D8 1.22774 -0.00085 0.01376 0.00930 0.02178 1.24952 D9 0.01805 -0.00001 0.00237 -0.00318 -0.00098 0.01706 D10 2.98568 -0.00034 -0.00032 -0.00833 -0.00916 2.97652 D11 -2.94473 -0.00003 0.00135 -0.00801 -0.00665 -2.95138 D12 0.02290 -0.00036 -0.00134 -0.01315 -0.01483 0.00808 D13 2.67389 0.00005 -0.01594 -0.00848 -0.02449 2.64940 D14 -1.60289 -0.00008 -0.01058 -0.00523 -0.01610 -1.61900 D15 0.47954 -0.00038 -0.01240 0.00130 -0.01107 0.46847 D16 -0.80075 0.00054 -0.00160 -0.00825 -0.00945 -0.81020 D17 1.20565 0.00041 0.00376 -0.00500 -0.00107 1.20458 D18 -2.99510 0.00011 0.00194 0.00153 0.00397 -2.99113 D19 0.98877 -0.00052 -0.00271 -0.01184 -0.01489 0.97387 D20 2.99516 -0.00065 0.00265 -0.00860 -0.00650 2.98866 D21 -1.20558 -0.00095 0.00083 -0.00206 -0.00147 -1.20706 D22 -1.04232 0.00184 -0.01165 -0.00139 -0.01299 -1.05531 D23 0.95513 0.00213 -0.01008 -0.00885 -0.01964 0.93549 D24 3.13393 0.00017 -0.00455 -0.00720 -0.01160 3.12233 D25 -1.15181 0.00046 -0.00299 -0.01467 -0.01825 -1.17006 D26 1.08803 0.00019 -0.00797 -0.00508 -0.01245 1.07558 D27 3.08548 0.00048 -0.00641 -0.01254 -0.01910 3.06638 D28 0.01998 -0.00020 -0.00236 0.00218 -0.00037 0.01961 D29 2.23435 0.00002 -0.00340 -0.01474 -0.01854 2.21581 D30 -2.03097 0.00073 0.00075 -0.01071 -0.00994 -2.04091 D31 1.14841 0.00187 0.00657 0.01510 0.02100 1.16941 D32 -2.18206 -0.00047 0.00493 0.01677 0.02192 -2.16014 D33 0.03232 -0.00024 0.00388 -0.00015 0.00375 0.03606 D34 2.05018 0.00047 0.00803 0.00388 0.01235 2.06253 D35 -1.05362 0.00160 0.01385 0.02969 0.04328 -1.01034 D36 2.08230 -0.00091 -0.00002 0.00963 0.00944 2.09174 D37 -1.98651 -0.00068 -0.00107 -0.00728 -0.00873 -1.99524 D38 0.03135 0.00003 0.00308 -0.00326 -0.00013 0.03122 D39 -3.07245 0.00116 0.00891 0.02256 0.03080 -3.04164 D40 -1.12617 -0.00131 -0.00823 -0.00379 -0.01114 -1.13731 D41 1.08820 -0.00108 -0.00927 -0.02070 -0.02931 1.05890 D42 3.10606 -0.00037 -0.00512 -0.01667 -0.02070 3.08536 D43 0.00226 0.00076 0.00070 0.00914 0.01023 0.01249 D44 2.72958 -0.00091 0.02241 0.00050 0.02281 2.75239 D45 -2.36878 -0.00152 0.00534 -0.01870 -0.01404 -2.38282 D46 0.88958 -0.00083 0.02074 0.00398 0.02312 0.91270 D47 -2.96366 -0.00002 0.00411 0.00160 0.00586 -2.95780 D48 0.49754 0.00049 -0.01357 0.01847 0.00496 0.50250 D49 -1.23964 0.00079 -0.00800 0.01357 0.00597 -1.23367 D50 -0.00089 -0.00012 0.00210 -0.00261 -0.00062 -0.00150 D51 -2.82287 0.00039 -0.01558 0.01427 -0.00152 -2.82440 D52 1.72313 0.00069 -0.01001 0.00937 -0.00051 1.72262 D53 -0.49917 0.00010 0.01563 -0.01185 0.00388 -0.49529 D54 -2.70222 -0.00022 0.01547 0.00133 0.01673 -2.68549 D55 1.57722 -0.00043 0.01097 -0.00214 0.00873 1.58595 D56 2.94793 0.00062 -0.00178 0.00411 0.00237 2.95031 D57 0.74489 0.00030 -0.00193 0.01729 0.01522 0.76011 D58 -1.25886 0.00009 -0.00643 0.01383 0.00722 -1.25164 D59 0.08952 -0.00098 0.01215 -0.00205 0.00975 0.09927 D60 2.19410 -0.00077 0.00869 0.00206 0.01055 2.20464 D61 -0.88165 0.00030 -0.01157 -0.02052 -0.03031 -0.91196 D62 -2.73859 0.00033 -0.01393 -0.01754 -0.03098 -2.76957 D63 2.32881 0.00232 -0.00054 0.02625 0.02671 2.35552 D64 -1.50434 0.00098 -0.04006 -0.04421 -0.08519 -1.58953 D65 0.03220 -0.00054 0.01324 0.00531 0.01838 0.05058 D66 2.78398 0.00155 -0.04811 -0.01593 -0.06452 2.71946 D67 1.96774 -0.00005 0.00560 -0.03964 -0.03421 1.93354 D68 -2.77891 -0.00156 0.05890 0.00988 0.06937 -2.70954 D69 -0.02712 0.00052 -0.00245 -0.01135 -0.01354 -0.04067 D70 1.79828 -0.00156 0.02744 0.02431 0.05315 1.85143 D71 1.23804 -0.00056 0.03359 0.03545 0.06794 1.30598 D72 -1.71575 -0.00032 -0.02166 0.02000 0.00015 -1.71560 D73 -2.27599 0.00069 -0.01551 0.03115 0.01495 -2.26105 D74 -0.00145 0.00039 0.00899 0.05377 0.06240 0.06095 D75 -3.12279 -0.00073 0.03848 -0.08617 -0.04740 3.11299 D76 -2.83880 -0.00050 0.04715 0.05760 0.10355 -2.73525 D77 0.32304 -0.00162 0.07663 -0.08234 -0.00625 0.31679 D78 -1.24462 0.00127 -0.03994 -0.03416 -0.07119 -1.31580 D79 2.34190 -0.00144 0.02927 -0.01447 0.01614 2.35804 D80 -1.94937 -0.00074 -0.00632 -0.02702 -0.03379 -1.98317 D81 1.21032 -0.00028 -0.00794 -0.00530 -0.01345 1.19686 D82 0.04733 -0.00129 -0.00471 -0.03480 -0.03967 0.00766 D83 -3.07616 -0.00083 -0.00633 -0.01308 -0.01933 -3.09549 D84 2.81843 0.00105 -0.06320 -0.05000 -0.11329 2.70515 D85 -0.30506 0.00151 -0.06481 -0.02827 -0.09295 -0.39801 D86 0.03101 -0.00116 -0.01197 -0.07473 -0.08669 -0.05568 D87 -3.12660 -0.00027 -0.03534 0.03595 0.00015 -3.12645 D88 -0.04786 0.00152 0.01038 0.06794 0.07853 0.03067 D89 3.07942 0.00114 0.01165 0.05072 0.06235 -3.14141 Item Value Threshold Converged? Maximum Force 0.006635 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.137412 0.001800 NO RMS Displacement 0.022174 0.001200 NO Predicted change in Energy=-1.799012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023261 -0.188804 -0.062889 2 1 0 -0.042260 -0.173905 1.036862 3 6 0 1.165036 -0.260668 -0.753693 4 1 0 2.117933 -0.305971 -0.200212 5 6 0 1.216385 -0.689172 -2.175550 6 1 0 2.094682 -0.221228 -2.691594 7 1 0 1.399537 -1.802698 -2.173673 8 6 0 -1.207676 0.082761 -0.783701 9 1 0 -2.132274 0.322088 -0.236109 10 6 0 -1.122787 0.254454 -2.149896 11 1 0 -1.986072 0.635728 -2.721329 12 6 0 -0.065471 -0.415787 -2.953079 13 1 0 0.157884 0.159791 -3.887167 14 1 0 -0.498423 -1.404634 -3.285929 15 6 0 -0.009828 2.141899 -1.952684 16 6 0 1.143530 1.890934 -1.212092 17 1 0 -0.135969 2.130097 -3.032684 18 6 0 -0.924037 2.942628 -1.092331 19 1 0 2.134527 1.680292 -1.619163 20 6 0 0.983741 2.580771 0.095924 21 8 0 -0.268114 3.226017 0.121730 22 8 0 -2.026473 3.444156 -1.241575 23 8 0 1.687776 2.724323 1.082238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100016 0.000000 3 C 1.376381 2.161290 0.000000 4 H 2.148790 2.492835 1.102908 0.000000 5 C 2.500085 3.488449 1.485911 2.204902 0.000000 6 H 3.375918 4.297690 2.149711 2.492931 1.121017 7 H 3.014037 3.878051 2.109311 2.578921 1.128490 8 C 1.412853 2.176814 2.397624 3.398712 2.899861 9 H 2.176913 2.496923 3.388178 4.296511 3.999699 10 C 2.400214 3.392116 2.729261 3.823298 2.522461 11 H 3.405845 4.307889 3.821596 4.907717 3.508413 12 C 2.899396 3.997333 2.524977 3.515337 1.523957 13 H 3.844403 4.939380 3.318102 4.201472 2.184215 14 H 3.477356 4.517665 3.238515 4.192139 2.164577 15 C 3.000613 3.781717 2.930906 3.686542 3.093255 16 C 2.647145 3.275278 2.199996 2.607634 2.755087 17 H 3.769573 4.677436 3.549954 4.363187 3.242193 18 C 3.417164 3.876051 3.839271 4.539037 4.352555 19 H 3.251393 3.902681 2.335867 2.441094 2.601328 20 C 2.951240 3.086467 2.971277 3.115665 3.988263 21 O 3.428562 3.528164 3.870045 4.274553 4.775975 22 O 4.312836 4.713676 4.914212 5.685420 5.335994 23 O 3.567250 3.375620 3.543172 3.318493 4.742082 6 7 8 9 10 6 H 0.000000 7 H 1.803474 0.000000 8 C 3.825968 3.504930 0.000000 9 H 4.918512 4.554399 1.100916 0.000000 10 C 3.297244 3.254928 1.379555 2.164767 0.000000 11 H 4.169870 4.208110 2.160110 2.509195 1.103253 12 C 2.184603 2.162693 2.501876 3.492572 1.487361 13 H 2.307760 2.886022 3.391488 4.312933 2.160369 14 H 2.911680 2.235581 2.996085 3.866838 2.105463 15 C 3.249510 4.194638 2.653566 3.280720 2.200004 16 C 2.748608 3.825323 2.996861 3.760946 2.948514 17 H 3.258968 4.308428 3.224604 3.882649 2.295901 18 C 4.656210 5.393182 2.890423 3.010014 2.895552 19 H 2.183454 3.602626 3.797423 4.686486 3.595105 20 C 4.105562 4.953661 3.437455 3.862829 3.859134 21 O 5.037965 5.773899 3.403328 3.469286 3.836787 22 O 5.702764 6.335284 3.489851 3.281687 3.437426 23 O 4.804544 5.583723 4.340878 4.701229 4.944310 11 12 13 14 15 11 H 0.000000 12 C 2.201840 0.000000 13 H 2.486412 1.119687 0.000000 14 H 2.587459 1.129626 1.799903 0.000000 15 C 2.600944 2.746934 2.774726 3.820230 0.000000 16 C 3.694286 3.132680 3.335324 4.225823 1.393447 17 H 2.398534 2.548104 2.167625 3.562279 1.087405 18 C 3.017175 3.934269 4.089724 4.887914 1.489011 19 H 4.391494 3.318565 3.370887 4.384895 2.218687 20 C 4.532096 4.401889 4.733729 5.432972 2.318746 21 O 4.212359 4.770561 5.065025 5.753965 2.354829 22 O 3.174677 4.655528 4.749487 5.479515 2.503679 23 O 5.685641 5.405363 5.797619 6.395986 3.525880 16 17 18 19 20 16 C 0.000000 17 H 2.238051 0.000000 18 C 2.322765 2.246381 0.000000 19 H 1.091857 2.712105 3.350501 0.000000 20 C 1.487384 3.353363 2.276512 2.253152 0.000000 21 O 2.356749 3.341980 1.408719 3.345543 1.408598 22 O 3.530196 2.916990 1.220315 4.535164 3.405250 23 O 2.500938 4.540014 3.405580 2.930385 1.220282 21 22 23 21 O 0.000000 22 O 2.235624 0.000000 23 O 2.236018 4.440035 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.876736 -0.719412 1.418303 2 1 0 -0.342364 -1.258657 2.214353 3 6 0 -1.368987 -1.381176 0.316404 4 1 0 -1.229621 -2.471448 0.225348 5 6 0 -2.421118 -0.784460 -0.546660 6 1 0 -2.330528 -1.171558 -1.594815 7 1 0 -3.412705 -1.151448 -0.152245 8 6 0 -0.876697 0.693431 1.412880 9 1 0 -0.328055 1.238162 2.196638 10 6 0 -1.379019 1.348051 0.307295 11 1 0 -1.239954 2.436126 0.189305 12 6 0 -2.437854 0.739397 -0.541618 13 1 0 -2.393741 1.135327 -1.588036 14 1 0 -3.424958 1.083767 -0.113728 15 6 0 0.273291 0.672229 -0.978457 16 6 0 0.303353 -0.720628 -0.951247 17 1 0 -0.236476 1.324013 -1.683982 18 6 0 1.461206 1.156468 -0.222464 19 1 0 -0.159475 -1.386998 -1.681927 20 6 0 1.540276 -1.118665 -0.227439 21 8 0 2.226688 0.043178 0.176427 22 8 0 1.925925 2.254193 0.038695 23 8 0 2.071335 -2.183458 0.043267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2719318 0.8311200 0.6309956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0560843379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508277662287E-01 A.U. after 14 cycles Convg = 0.9494D-08 -V/T = 0.9989 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 -0.001687627 -0.001279214 -0.000211817 2 1 -0.000064311 -0.000220232 0.000434931 3 6 0.000449223 -0.011227934 0.007250715 4 1 0.000576789 0.000298332 -0.000537478 5 6 -0.001779679 -0.002468336 -0.001354535 6 1 0.000076877 0.000403868 -0.000644986 7 1 0.000901918 0.000760827 -0.000362348 8 6 -0.000377013 -0.000497259 -0.002967082 9 1 -0.000122313 -0.000696705 -0.000350629 10 6 -0.008547095 -0.009971911 0.002841431 11 1 -0.000276566 -0.000185556 0.000784897 12 6 -0.000176578 -0.005531416 0.002623331 13 1 0.000311779 0.001274534 -0.000182550 14 1 0.000654080 0.000950171 -0.000749215 15 6 0.005081515 0.008268730 0.003494581 16 6 0.001638696 0.015594320 -0.011348647 17 1 0.001741398 0.002773546 -0.003833300 18 6 0.001679321 0.006865426 -0.002531359 19 1 0.001842788 0.000123836 0.001055400 20 6 0.001180375 -0.000503186 0.003279144 21 8 -0.001776527 -0.002311003 0.002559955 22 8 -0.000667600 -0.002094663 0.000954075 23 8 -0.000659448 -0.000326173 -0.000204511 ------------------------------------------------------------------- Cartesian Forces: Max 0.015594320 RMS 0.003865379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008445145 RMS 0.001382345 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.79D-03 DEPred=-1.80D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.9538D+00 1.3957D+00 Trust test= 9.97D-01 RLast= 4.65D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.01077 0.01109 0.01379 0.01426 Eigenvalues --- 0.01859 0.02091 0.02106 0.02294 0.02416 Eigenvalues --- 0.02576 0.02756 0.03257 0.03541 0.04050 Eigenvalues --- 0.04474 0.04598 0.05026 0.05054 0.05328 Eigenvalues --- 0.06582 0.06899 0.07047 0.07608 0.08628 Eigenvalues --- 0.09257 0.10331 0.11343 0.11432 0.12736 Eigenvalues --- 0.14673 0.15485 0.15879 0.16594 0.17271 Eigenvalues --- 0.23836 0.24919 0.25025 0.26112 0.26887 Eigenvalues --- 0.27939 0.30569 0.30917 0.31137 0.31187 Eigenvalues --- 0.31588 0.32001 0.33067 0.33330 0.33592 Eigenvalues --- 0.33726 0.33955 0.34791 0.38302 0.42639 Eigenvalues --- 0.42921 0.44838 0.47306 0.56477 0.95315 Eigenvalues --- 0.977651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43754778D-03 EMin= 6.50250574D-03 Quartic linear search produced a step of 0.08264. Iteration 1 RMS(Cart)= 0.03056719 RMS(Int)= 0.00103143 Iteration 2 RMS(Cart)= 0.00116251 RMS(Int)= 0.00048653 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00048653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048653 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00002480 Iteration 2 RMS(Cart)= 0.00001720 RMS(Int)= 0.00002770 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00003136 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00003385 Iteration 5 RMS(Cart)= 0.00000299 RMS(Int)= 0.00003534 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003620 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00003668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07873 0.00043 -0.00017 -0.00012 -0.00029 2.07844 R2 2.60098 0.00201 -0.00022 0.00173 0.00154 2.60252 R3 2.66991 0.00157 -0.00061 -0.00561 -0.00627 2.66363 R4 2.08419 0.00022 -0.00001 0.00055 0.00054 2.08473 R5 2.80796 0.00122 0.00009 0.00421 0.00396 2.81193 R6 4.15739 0.00826 0.00000 0.00000 0.00001 4.15740 R7 4.41415 0.00410 0.01322 0.08483 0.09771 4.51186 R8 2.11842 0.00053 0.00000 0.00167 0.00167 2.12009 R9 2.13254 -0.00060 -0.00026 -0.00456 -0.00482 2.12772 R10 2.87986 -0.00042 -0.00023 -0.00505 -0.00535 2.87451 R11 4.91580 0.00243 0.01292 0.09199 0.10493 5.02073 R12 2.08043 -0.00022 0.00022 0.00046 0.00067 2.08110 R13 2.60698 -0.00207 -0.00027 -0.01388 -0.01423 2.59275 R14 2.08485 -0.00025 0.00008 -0.00074 -0.00066 2.08419 R15 2.81071 0.00095 -0.00042 0.00045 -0.00042 2.81028 R16 4.15741 0.00845 0.00000 0.00000 -0.00001 4.15740 R17 4.33862 0.00562 0.01286 0.11095 0.12425 4.46288 R18 2.11590 0.00087 -0.00022 0.00115 0.00093 2.11684 R19 2.13468 -0.00086 -0.00007 -0.00392 -0.00399 2.13069 R20 4.81522 0.00310 0.00975 0.08177 0.09178 4.90700 R21 2.63323 -0.00099 0.00033 0.00470 0.00501 2.63824 R22 2.05490 0.00111 0.00108 0.01309 0.01439 2.06929 R23 2.81382 0.00171 0.00053 0.01139 0.01223 2.82605 R24 2.06331 -0.00068 0.00021 0.00413 0.00470 2.06801 R25 2.81075 0.00270 0.00023 0.01240 0.01224 2.82298 R26 2.66209 0.00086 0.00011 0.00474 0.00519 2.66728 R27 2.30606 -0.00037 0.00017 0.00153 0.00170 2.30776 R28 2.66186 0.00057 -0.00002 0.00319 0.00306 2.66493 R29 2.30600 -0.00058 0.00026 0.00200 0.00226 2.30826 A1 2.11460 0.00016 -0.00052 -0.00392 -0.00440 2.11020 A2 2.08630 -0.00005 0.00065 0.00375 0.00446 2.09076 A3 2.06887 -0.00014 -0.00004 0.00101 0.00085 2.06972 A4 2.09001 0.00116 0.00000 0.00576 0.00574 2.09575 A5 2.12369 -0.00112 0.00016 -0.00612 -0.00586 2.11784 A6 1.61589 0.00128 -0.00040 0.01023 0.01021 1.62610 A7 2.09544 0.00059 -0.00149 0.00279 0.00108 2.09652 A8 2.02473 -0.00006 0.00022 -0.00031 -0.00019 2.02454 A9 1.72459 -0.00031 -0.00019 -0.00248 -0.00276 1.72183 A10 1.43183 0.00006 -0.00036 -0.00907 -0.00922 1.42260 A11 1.65388 -0.00099 -0.00054 -0.00624 -0.00713 1.64675 A12 1.92537 0.00020 -0.00148 -0.00872 -0.01058 1.91479 A13 1.86353 -0.00070 0.00057 0.00891 0.00957 1.87310 A14 1.99041 0.00011 0.00028 -0.00155 -0.00127 1.98914 A15 1.86033 -0.00006 0.00095 0.00519 0.00619 1.86651 A16 1.92759 -0.00003 -0.00009 -0.00531 -0.00521 1.92237 A17 0.97847 -0.00029 -0.00242 -0.01940 -0.02167 0.95680 A18 1.89060 0.00045 -0.00011 0.00280 0.00260 1.89320 A19 2.57020 -0.00028 0.00035 -0.00625 -0.00591 2.56430 A20 1.81585 -0.00019 -0.00047 0.00115 0.00054 1.81639 A21 2.08527 -0.00012 0.00055 0.00679 0.00742 2.09269 A22 2.06869 0.00059 0.00025 0.00070 0.00071 2.06940 A23 2.11438 -0.00050 -0.00089 -0.00788 -0.00864 2.10574 A24 2.10342 -0.00027 0.00008 -0.00400 -0.00411 2.09931 A25 2.12050 -0.00046 0.00022 -0.00484 -0.00441 2.11610 A26 2.10471 0.00096 0.00004 0.01979 0.01944 2.12415 A27 2.01782 0.00060 -0.00026 0.00312 0.00268 2.02049 A28 1.42512 0.00045 -0.00005 0.00299 0.00337 1.42849 A29 1.98587 0.00071 -0.00028 -0.00022 -0.00066 1.98522 A30 1.92843 -0.00032 -0.00006 -0.00791 -0.00794 1.92049 A31 1.89197 0.00026 0.00006 0.00421 0.00396 1.89593 A32 1.79102 0.00004 -0.00051 -0.00473 -0.00565 1.78536 A33 1.93976 -0.00004 -0.00091 -0.01154 -0.01259 1.92717 A34 1.85576 -0.00085 0.00074 0.01462 0.01553 1.87130 A35 1.85525 0.00020 0.00059 0.00251 0.00325 1.85850 A36 1.00730 -0.00091 -0.00291 -0.03357 -0.03633 0.97097 A37 2.59597 -0.00038 0.00021 -0.00396 -0.00442 2.59155 A38 2.24199 -0.00043 0.00036 -0.00618 -0.00680 2.23520 A39 1.87334 0.00006 -0.00003 -0.00054 -0.00039 1.87295 A40 2.10422 0.00056 -0.00158 -0.00542 -0.00702 2.09720 A41 1.87023 -0.00027 0.00020 0.00434 0.00427 1.87450 A42 1.84565 -0.00092 -0.00161 -0.05462 -0.05658 1.78907 A43 2.19918 0.00092 -0.00068 0.00843 0.00696 2.20614 A44 1.87019 0.00005 0.00010 0.00166 0.00151 1.87169 A45 2.11162 0.00040 -0.00209 -0.00964 -0.01110 2.10052 A46 1.24173 0.00163 -0.00575 -0.04933 -0.05469 1.18704 A47 1.54740 0.00116 -0.00606 -0.04829 -0.05420 1.49320 A48 1.89681 0.00043 -0.00038 0.00143 -0.00126 1.89554 A49 2.35323 0.00001 0.00004 0.00468 0.00129 2.35452 A50 2.03014 -0.00018 0.00011 0.00478 0.00147 2.03161 A51 1.50587 0.00179 -0.00684 -0.05003 -0.05669 1.44918 A52 1.90079 0.00003 -0.00021 -0.00142 -0.00249 1.89830 A53 2.35093 0.00024 -0.00011 0.00100 0.00052 2.35145 A54 2.03091 -0.00025 0.00029 0.00234 0.00227 2.03317 A55 1.88164 -0.00042 0.00047 0.00361 0.00461 1.88625 D1 0.00173 0.00024 -0.00028 -0.00330 -0.00349 -0.00176 D2 2.81372 0.00016 0.00105 -0.00572 -0.00458 2.80914 D3 -1.77287 -0.00035 0.00018 -0.00743 -0.00736 -1.78024 D4 -1.71601 -0.00101 0.00120 0.00307 0.00425 -1.71176 D5 2.96726 0.00006 0.00032 0.00257 0.00295 2.97020 D6 -0.50394 -0.00002 0.00165 0.00015 0.00186 -0.50208 D7 1.19265 -0.00053 0.00078 -0.00156 -0.00093 1.19172 D8 1.24952 -0.00120 0.00180 0.00894 0.01069 1.26020 D9 0.01706 -0.00018 -0.00008 -0.00628 -0.00627 0.01080 D10 2.97652 -0.00038 -0.00076 -0.00947 -0.01026 2.96626 D11 -2.95138 -0.00003 -0.00055 -0.01126 -0.01172 -2.96310 D12 0.00808 -0.00023 -0.00123 -0.01446 -0.01571 -0.00763 D13 2.64940 0.00028 -0.00202 -0.01147 -0.01333 2.63607 D14 -1.61900 -0.00007 -0.00133 -0.00485 -0.00619 -1.62518 D15 0.46847 0.00008 -0.00091 0.00381 0.00290 0.47137 D16 -0.81020 0.00044 -0.00078 -0.01267 -0.01326 -0.82346 D17 1.20458 0.00009 -0.00009 -0.00605 -0.00611 1.19847 D18 -2.99113 0.00023 0.00033 0.00261 0.00297 -2.98816 D19 0.97387 -0.00044 -0.00123 -0.01875 -0.02008 0.95379 D20 2.98866 -0.00080 -0.00054 -0.01213 -0.01294 2.97572 D21 -1.20706 -0.00065 -0.00012 -0.00347 -0.00385 -1.21091 D22 -1.05531 0.00163 -0.00107 0.00107 0.00002 -1.05529 D23 0.93549 0.00114 -0.00162 -0.02044 -0.02190 0.91359 D24 3.12233 0.00022 -0.00096 -0.00657 -0.00757 3.11476 D25 -1.17006 -0.00027 -0.00151 -0.02809 -0.02949 -1.19954 D26 1.07558 0.00055 -0.00103 -0.00447 -0.00538 1.07020 D27 3.06638 0.00006 -0.00158 -0.02598 -0.02730 3.03908 D28 0.01961 -0.00015 -0.00003 0.00341 0.00325 0.02286 D29 2.21581 0.00009 -0.00153 -0.01869 -0.02037 2.19544 D30 -2.04091 0.00030 -0.00082 -0.01761 -0.01859 -2.05950 D31 1.16941 0.00106 0.00174 0.01895 0.02033 1.18974 D32 -2.16014 -0.00048 0.00181 0.02052 0.02238 -2.13776 D33 0.03606 -0.00024 0.00031 -0.00158 -0.00124 0.03483 D34 2.06253 -0.00002 0.00102 -0.00050 0.00054 2.06307 D35 -1.01034 0.00073 0.00358 0.03606 0.03947 -0.97087 D36 2.09174 -0.00065 0.00078 0.01560 0.01634 2.10808 D37 -1.99524 -0.00041 -0.00072 -0.00650 -0.00728 -2.00252 D38 0.03122 -0.00020 -0.00001 -0.00542 -0.00550 0.02572 D39 -3.04164 0.00056 0.00255 0.03114 0.03342 -3.00822 D40 -1.13731 -0.00085 -0.00092 -0.00024 -0.00094 -1.13825 D41 1.05890 -0.00061 -0.00242 -0.02234 -0.02456 1.03434 D42 3.08536 -0.00040 -0.00171 -0.02126 -0.02278 3.06258 D43 0.01249 0.00036 0.00085 0.01529 0.01615 0.02864 D44 2.75239 -0.00108 0.00189 -0.01307 -0.01168 2.74071 D45 -2.38282 -0.00141 -0.00116 -0.03087 -0.03218 -2.41500 D46 0.91270 -0.00115 0.00191 -0.00449 -0.00342 0.90929 D47 -2.95780 0.00005 0.00048 0.00445 0.00508 -2.95272 D48 0.50250 0.00044 0.00041 0.02529 0.02563 0.52812 D49 -1.23367 0.00112 0.00049 0.01934 0.02020 -1.21347 D50 -0.00150 -0.00011 -0.00005 0.00281 0.00281 0.00130 D51 -2.82440 0.00028 -0.00013 0.02365 0.02336 -2.80103 D52 1.72262 0.00096 -0.00004 0.01770 0.01793 1.74056 D53 -0.49529 -0.00043 0.00032 -0.01925 -0.01880 -0.51409 D54 -2.68549 -0.00053 0.00138 0.00102 0.00242 -2.68307 D55 1.58595 -0.00027 0.00072 -0.00438 -0.00371 1.58224 D56 2.95031 0.00008 0.00020 0.00178 0.00198 2.95229 D57 0.76011 -0.00002 0.00126 0.02205 0.02320 0.78331 D58 -1.25164 0.00025 0.00060 0.01664 0.01706 -1.23457 D59 0.09927 -0.00068 0.00081 -0.00474 -0.00396 0.09531 D60 2.20464 -0.00056 0.00087 -0.00410 -0.00306 2.20158 D61 -0.91196 0.00013 -0.00251 -0.02863 -0.03037 -0.94234 D62 -2.76957 0.00057 -0.00256 -0.02049 -0.02296 -2.79252 D63 2.35552 0.00143 0.00221 0.03758 0.03976 2.39528 D64 -1.58953 0.00119 -0.00704 -0.05567 -0.06300 -1.65253 D65 0.05058 -0.00066 0.00152 0.00626 0.00808 0.05866 D66 2.71946 0.00235 -0.00533 0.00413 -0.00104 2.71841 D67 1.93354 0.00049 -0.00283 -0.01992 -0.02320 1.91034 D68 -2.70954 -0.00136 0.00573 0.04201 0.04788 -2.66166 D69 -0.04067 0.00165 -0.00112 0.03988 0.03875 -0.00191 D70 1.85143 -0.00104 0.00439 0.03264 0.03749 1.88892 D71 1.30598 -0.00081 0.00561 0.04269 0.04766 1.35364 D72 -1.71560 -0.00038 0.00001 -0.00637 -0.00554 -1.72114 D73 -2.26105 -0.00015 0.00124 0.00368 0.00463 -2.25642 D74 0.06095 -0.00210 0.00516 -0.06964 -0.06449 -0.00354 D75 3.11299 0.00164 -0.00392 0.09245 0.08850 -3.08170 D76 -2.73525 -0.00249 0.00856 -0.03696 -0.02835 -2.76360 D77 0.31679 0.00125 -0.00052 0.12513 0.12464 0.44143 D78 -1.31580 0.00129 -0.00588 -0.03765 -0.04330 -1.35910 D79 2.35804 -0.00204 0.00133 -0.03891 -0.03702 2.32103 D80 -1.98317 0.00007 -0.00279 0.02209 0.01899 -1.96417 D81 1.19686 -0.00077 -0.00111 -0.04456 -0.04576 1.15111 D82 0.00766 -0.00064 -0.00328 0.00243 -0.00088 0.00678 D83 -3.09549 -0.00149 -0.00160 -0.06422 -0.06563 3.12206 D84 2.70515 0.00236 -0.00936 0.00612 -0.00373 2.70142 D85 -0.39801 0.00152 -0.00768 -0.06053 -0.06848 -0.46649 D86 -0.05568 0.00170 -0.00716 0.07051 0.06348 0.00780 D87 -3.12645 -0.00126 0.00001 -0.05770 -0.05750 3.09924 D88 0.03067 -0.00069 0.00649 -0.04606 -0.03966 -0.00899 D89 -3.14141 -0.00001 0.00515 0.00679 0.01172 -3.12969 Item Value Threshold Converged? Maximum Force 0.002602 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.204275 0.001800 NO RMS Displacement 0.030974 0.001200 NO Predicted change in Energy=-1.391834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017855 -0.164322 -0.053382 2 1 0 -0.028955 -0.141783 1.046193 3 6 0 1.169043 -0.244353 -0.747310 4 1 0 2.126907 -0.285218 -0.201542 5 6 0 1.207391 -0.690265 -2.166416 6 1 0 2.077863 -0.213433 -2.689456 7 1 0 1.394181 -1.800601 -2.163973 8 6 0 -1.202490 0.096758 -0.771200 9 1 0 -2.132008 0.332261 -0.229593 10 6 0 -1.121825 0.269191 -2.129955 11 1 0 -1.989972 0.647926 -2.695005 12 6 0 -0.077493 -0.419374 -2.934211 13 1 0 0.146792 0.163160 -3.864349 14 1 0 -0.510706 -1.404561 -3.270388 15 6 0 0.010165 2.150519 -1.991380 16 6 0 1.163222 1.898437 -1.245726 17 1 0 -0.097874 2.173077 -3.080823 18 6 0 -0.911814 2.951305 -1.128150 19 1 0 2.169233 1.730275 -1.642279 20 6 0 0.975963 2.540725 0.089943 21 8 0 -0.291216 3.158719 0.122476 22 8 0 -2.045493 3.388405 -1.250964 23 8 0 1.645323 2.616225 1.108896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099862 0.000000 3 C 1.377196 2.159253 0.000000 4 H 2.153270 2.495027 1.103194 0.000000 5 C 2.498550 3.485719 1.488008 2.206876 0.000000 6 H 3.367987 4.289393 2.144491 2.489433 1.121901 7 H 3.020902 3.883576 2.116490 2.585422 1.125941 8 C 1.409534 2.176466 2.396059 3.399310 2.893710 9 H 2.178827 2.505030 3.390789 4.303536 3.993547 10 C 2.391409 3.383959 2.724612 3.818430 2.519351 11 H 3.395168 4.297184 3.816943 4.902735 3.506178 12 C 2.892712 3.990367 2.523296 3.513526 1.521124 13 H 3.828554 4.923140 3.305601 4.187847 2.176278 14 H 3.482847 4.523225 3.245545 4.198541 2.163523 15 C 3.019124 3.805657 2.937026 3.690113 3.087724 16 C 2.659249 3.291911 2.200001 2.605256 2.747907 17 H 3.825602 4.732398 3.590868 4.391256 3.276977 18 C 3.414882 3.882576 3.832393 4.535141 4.339360 19 H 3.301128 3.945189 2.387574 2.477848 2.656854 20 C 2.885394 3.019954 2.914607 3.065222 3.947658 21 O 3.338901 3.437346 3.803917 4.220546 4.722237 22 O 4.262322 4.669644 4.876868 5.657359 5.296683 23 O 3.442165 3.227034 3.443146 3.219867 4.674647 6 7 8 9 10 6 H 0.000000 7 H 1.806282 0.000000 8 C 3.812695 3.504639 0.000000 9 H 4.906294 4.552465 1.101273 0.000000 10 C 3.283895 3.258141 1.372026 2.153096 0.000000 11 H 4.158034 4.210674 2.150568 2.489594 1.102906 12 C 2.178962 2.160297 2.492114 3.478641 1.487138 13 H 2.291557 2.881600 3.375284 4.293364 2.151453 14 H 2.908085 2.238213 2.996409 3.858964 2.115538 15 C 3.217290 4.190065 2.679049 3.316453 2.199999 16 C 2.716784 3.818298 3.011282 3.787344 2.942404 17 H 3.253064 4.342460 3.296306 3.956743 2.361653 18 C 4.625085 5.382485 2.891426 3.025833 2.870793 19 H 2.209735 3.652390 3.846515 4.738227 3.633683 20 C 4.065050 4.909395 3.385292 3.826082 3.806380 21 O 4.989079 5.715179 3.317331 3.391362 3.756692 22 O 5.660792 6.292116 3.431583 3.223461 3.369760 23 O 4.756210 5.503008 4.241759 4.612621 4.863726 11 12 13 14 15 11 H 0.000000 12 C 2.203162 0.000000 13 H 2.483570 1.120181 0.000000 14 H 2.594609 1.127512 1.800790 0.000000 15 C 2.598734 2.738789 2.734278 3.813891 0.000000 16 C 3.688742 3.124516 3.301742 4.220318 1.396097 17 H 2.460685 2.596673 2.171068 3.606364 1.095020 18 C 2.987141 3.914003 4.047367 4.870692 1.495482 19 H 4.424782 3.367173 3.388763 4.433961 2.227117 20 C 4.487248 4.360902 4.687939 5.391409 2.327431 21 O 4.138606 4.710814 5.005997 5.690627 2.361289 22 O 3.098154 4.604946 4.694475 5.422746 2.511236 23 O 5.617760 5.341317 5.744240 6.324026 3.535864 16 17 18 19 20 16 C 0.000000 17 H 2.243518 0.000000 18 C 2.329834 2.254123 0.000000 19 H 1.094345 2.721260 3.353817 0.000000 20 C 1.493859 3.367796 2.283862 2.254177 0.000000 21 O 2.361288 3.357082 1.411463 3.347928 1.410219 22 O 3.537780 2.935750 1.221216 4.546035 3.412593 23 O 2.508363 4.559480 3.414030 2.937406 1.221477 21 22 23 21 O 0.000000 22 O 2.239773 0.000000 23 O 2.239979 4.448294 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.830738 -0.736682 1.401911 2 1 0 -0.287586 -1.297663 2.176497 3 6 0 -1.350097 -1.376367 0.298400 4 1 0 -1.223217 -2.465850 0.180227 5 6 0 -2.417883 -0.750662 -0.527733 6 1 0 -2.337347 -1.111817 -1.586858 7 1 0 -3.406189 -1.115913 -0.130762 8 6 0 -0.823959 0.672671 1.423443 9 1 0 -0.267020 1.207073 2.208959 10 6 0 -1.326811 1.347828 0.340041 11 1 0 -1.176549 2.436245 0.244278 12 6 0 -2.416154 0.770024 -0.491255 13 1 0 -2.371395 1.178859 -1.533204 14 1 0 -3.393351 1.120864 -0.051621 15 6 0 0.269386 0.687400 -1.022305 16 6 0 0.286882 -0.708540 -1.010916 17 1 0 -0.217510 1.350652 -1.744868 18 6 0 1.472496 1.153715 -0.266299 19 1 0 -0.150004 -1.369691 -1.765635 20 6 0 1.501725 -1.129906 -0.250507 21 8 0 2.185273 0.023156 0.187589 22 8 0 1.910648 2.242912 0.069918 23 8 0 1.984215 -2.204773 0.071782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627107 0.8517613 0.6441448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2335198882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515716493222E-01 A.U. after 15 cycles Convg = 0.3902D-08 -V/T = 0.9989 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 -0.000451867 -0.002365465 0.002248164 2 1 -0.000372273 -0.000031570 0.000791081 3 6 0.001884055 -0.009289973 0.003768390 4 1 -0.000023063 0.000391716 -0.000473232 5 6 0.000329488 -0.000298500 0.000410384 6 1 0.000324179 -0.000499052 -0.000754876 7 1 0.001244064 -0.000170010 0.000118497 8 6 -0.002730093 -0.000034679 0.007011354 9 1 0.000189738 -0.000519526 0.000879599 10 6 -0.007599022 -0.007919472 -0.008602998 11 1 -0.000241533 0.000304580 -0.000118796 12 6 0.000379539 -0.002250188 0.000085232 13 1 0.000166704 0.000581786 -0.001179770 14 1 -0.000325925 0.000580512 -0.000379494 15 6 0.004695449 0.014711103 0.001087239 16 6 0.001064387 0.016829735 -0.006154536 17 1 0.001491749 0.000303010 0.001959861 18 6 -0.000717293 -0.008353225 0.002848038 19 1 -0.000926331 -0.001886504 0.001253324 20 6 -0.002171808 -0.004652339 0.001170434 21 8 0.001174889 0.001707198 -0.001806504 22 8 0.004406636 0.001497219 -0.000552966 23 8 -0.001791670 0.001363641 -0.003608426 ------------------------------------------------------------------- Cartesian Forces: Max 0.016829735 RMS 0.004004736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008895687 RMS 0.001569146 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.44D-04 DEPred=-1.39D-03 R= 5.34D-01 SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.9538D+00 1.1354D+00 Trust test= 5.34D-01 RLast= 3.78D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00868 0.01068 0.01115 0.01348 0.01426 Eigenvalues --- 0.01840 0.02051 0.02125 0.02291 0.02420 Eigenvalues --- 0.02653 0.03234 0.03520 0.03668 0.03842 Eigenvalues --- 0.04303 0.04747 0.04984 0.05130 0.05294 Eigenvalues --- 0.06468 0.06784 0.07017 0.07485 0.08492 Eigenvalues --- 0.09130 0.10141 0.11159 0.11386 0.12723 Eigenvalues --- 0.14703 0.15496 0.15876 0.16587 0.17128 Eigenvalues --- 0.23815 0.24959 0.25036 0.25950 0.27087 Eigenvalues --- 0.27832 0.30569 0.30921 0.31128 0.31179 Eigenvalues --- 0.31578 0.32038 0.33123 0.33384 0.33647 Eigenvalues --- 0.33741 0.34091 0.34898 0.38482 0.42658 Eigenvalues --- 0.42902 0.44672 0.47133 0.61637 0.95315 Eigenvalues --- 0.991391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.53417615D-04 EMin= 8.68476533D-03 Quartic linear search produced a step of -0.28123. Iteration 1 RMS(Cart)= 0.00921158 RMS(Int)= 0.00018413 Iteration 2 RMS(Cart)= 0.00016183 RMS(Int)= 0.00008991 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008991 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000670 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000722 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07844 0.00079 0.00008 0.00231 0.00240 2.08083 R2 2.60252 0.00372 -0.00043 0.00767 0.00724 2.60976 R3 2.66363 0.00259 0.00176 0.00208 0.00388 2.66751 R4 2.08473 -0.00027 -0.00015 0.00007 -0.00008 2.08466 R5 2.81193 0.00130 -0.00111 0.00524 0.00420 2.81613 R6 4.15740 0.00797 0.00000 0.00000 -0.00001 4.15739 R7 4.51186 0.00275 -0.02748 0.01694 -0.01042 4.50145 R8 2.12009 0.00039 -0.00047 0.00232 0.00185 2.12193 R9 2.12772 0.00037 0.00135 -0.00085 0.00050 2.12822 R10 2.87451 0.00199 0.00151 0.00279 0.00428 2.87878 R11 5.02073 0.00064 -0.02951 0.02205 -0.00745 5.01327 R12 2.08110 0.00016 -0.00019 -0.00005 -0.00024 2.08087 R13 2.59275 0.00890 0.00400 0.00693 0.01097 2.60373 R14 2.08419 0.00036 0.00018 -0.00003 0.00015 2.08434 R15 2.81028 0.00126 0.00012 0.00722 0.00741 2.81770 R16 4.15740 0.00772 0.00000 0.00000 0.00001 4.15741 R17 4.46288 0.00304 -0.03494 0.04777 0.01275 4.47563 R18 2.11684 0.00132 -0.00026 0.00445 0.00419 2.12103 R19 2.13069 -0.00027 0.00112 -0.00266 -0.00153 2.12916 R20 4.90700 0.00204 -0.02581 0.03086 0.00498 4.91198 R21 2.63824 -0.00285 -0.00141 -0.00249 -0.00384 2.63440 R22 2.06929 -0.00207 -0.00405 0.00054 -0.00357 2.06572 R23 2.82605 -0.00408 -0.00344 -0.00334 -0.00682 2.81923 R24 2.06801 -0.00213 -0.00132 0.00156 0.00015 2.06816 R25 2.82298 -0.00271 -0.00344 0.00127 -0.00209 2.82090 R26 2.66728 -0.00295 -0.00146 -0.00200 -0.00357 2.66371 R27 2.30776 -0.00350 -0.00048 -0.00227 -0.00275 2.30502 R28 2.66493 -0.00274 -0.00086 -0.00240 -0.00328 2.66165 R29 2.30826 -0.00391 -0.00064 -0.00258 -0.00321 2.30505 A1 2.11020 0.00039 0.00124 0.00038 0.00162 2.11183 A2 2.09076 -0.00048 -0.00125 -0.00109 -0.00234 2.08842 A3 2.06972 0.00003 -0.00024 0.00045 0.00020 2.06992 A4 2.09575 -0.00012 -0.00161 0.00403 0.00242 2.09817 A5 2.11784 0.00044 0.00165 -0.00475 -0.00315 2.11469 A6 1.62610 0.00131 -0.00287 0.01432 0.01138 1.63748 A7 2.09652 0.00038 -0.00030 0.01229 0.01205 2.10857 A8 2.02454 -0.00032 0.00005 -0.00173 -0.00167 2.02287 A9 1.72183 0.00004 0.00078 -0.00231 -0.00156 1.72027 A10 1.42260 0.00041 0.00259 -0.00791 -0.00537 1.41723 A11 1.64675 -0.00135 0.00201 -0.00503 -0.00292 1.64384 A12 1.91479 0.00026 0.00297 -0.00038 0.00269 1.91748 A13 1.87310 -0.00104 -0.00269 0.00440 0.00171 1.87481 A14 1.98914 0.00043 0.00036 -0.00176 -0.00142 1.98772 A15 1.86651 -0.00025 -0.00174 -0.00263 -0.00437 1.86214 A16 1.92237 -0.00040 0.00147 -0.00573 -0.00431 1.91806 A17 0.95680 0.00000 0.00609 -0.00568 0.00039 0.95720 A18 1.89320 0.00096 -0.00073 0.00641 0.00568 1.89888 A19 2.56430 -0.00027 0.00166 -0.00944 -0.00776 2.55654 A20 1.81639 -0.00072 -0.00015 0.00165 0.00152 1.81791 A21 2.09269 -0.00045 -0.00209 -0.00049 -0.00259 2.09010 A22 2.06940 -0.00117 -0.00020 -0.00132 -0.00150 2.06790 A23 2.10574 0.00157 0.00243 0.00236 0.00478 2.11052 A24 2.09931 0.00037 0.00116 -0.00111 0.00009 2.09940 A25 2.11610 -0.00072 0.00124 -0.00686 -0.00566 2.11044 A26 2.12415 -0.00049 -0.00547 0.01370 0.00831 2.13246 A27 2.02049 0.00043 -0.00075 0.00458 0.00385 2.02435 A28 1.42849 0.00085 -0.00095 0.00267 0.00162 1.43011 A29 1.98522 0.00074 0.00018 0.00147 0.00167 1.98689 A30 1.92049 -0.00022 0.00223 -0.00552 -0.00329 1.91719 A31 1.89593 0.00061 -0.00111 0.00541 0.00435 1.90029 A32 1.78536 -0.00075 0.00159 -0.00394 -0.00226 1.78311 A33 1.92717 -0.00014 0.00354 -0.00616 -0.00257 1.92460 A34 1.87130 -0.00093 -0.00437 0.00652 0.00213 1.87342 A35 1.85850 -0.00011 -0.00091 -0.00131 -0.00226 1.85623 A36 0.97097 0.00019 0.01022 -0.01596 -0.00579 0.96518 A37 2.59155 0.00015 0.00124 -0.00521 -0.00381 2.58773 A38 2.23520 -0.00051 0.00191 -0.00904 -0.00692 2.22828 A39 1.87295 -0.00034 0.00011 -0.00095 -0.00072 1.87222 A40 2.09720 0.00106 0.00197 0.00864 0.01049 2.10769 A41 1.87450 0.00037 -0.00120 0.00312 0.00194 1.87644 A42 1.78907 0.00019 0.01591 -0.04261 -0.02655 1.76251 A43 2.20614 0.00103 -0.00196 0.01265 0.01079 2.21693 A44 1.87169 -0.00049 -0.00042 -0.00160 -0.00209 1.86961 A45 2.10052 0.00019 0.00312 0.00243 0.00506 2.10558 A46 1.18704 0.00253 0.01538 -0.02060 -0.00533 1.18170 A47 1.49320 0.00194 0.01524 -0.01869 -0.00349 1.48971 A48 1.89554 0.00151 0.00036 0.00413 0.00474 1.90028 A49 2.35452 -0.00033 -0.00036 -0.00023 -0.00035 2.35417 A50 2.03161 -0.00103 -0.00041 -0.00271 -0.00289 2.02873 A51 1.44918 0.00225 0.01594 -0.01452 0.00139 1.45057 A52 1.89830 0.00094 0.00070 0.00267 0.00337 1.90167 A53 2.35145 0.00009 -0.00015 0.00089 0.00043 2.35188 A54 2.03317 -0.00101 -0.00064 -0.00286 -0.00382 2.02936 A55 1.88625 -0.00160 -0.00130 -0.00414 -0.00539 1.88086 D1 -0.00176 0.00021 0.00098 -0.00150 -0.00052 -0.00228 D2 2.80914 0.00012 0.00129 -0.01051 -0.00924 2.79991 D3 -1.78024 -0.00060 0.00207 -0.00817 -0.00606 -1.78629 D4 -1.71176 -0.00050 -0.00120 -0.00182 -0.00304 -1.71479 D5 2.97020 -0.00021 -0.00083 -0.00335 -0.00417 2.96603 D6 -0.50208 -0.00030 -0.00052 -0.01236 -0.01289 -0.51497 D7 1.19172 -0.00103 0.00026 -0.01001 -0.00971 1.18202 D8 1.26020 -0.00093 -0.00301 -0.00367 -0.00668 1.25352 D9 0.01080 -0.00024 0.00176 -0.00799 -0.00623 0.00456 D10 2.96626 -0.00036 0.00288 -0.00444 -0.00154 2.96472 D11 -2.96310 0.00010 0.00330 -0.00631 -0.00303 -2.96613 D12 -0.00763 -0.00002 0.00442 -0.00275 0.00167 -0.00597 D13 2.63607 0.00073 0.00375 0.00336 0.00704 2.64311 D14 -1.62518 -0.00001 0.00174 0.00247 0.00420 -1.62098 D15 0.47137 0.00075 -0.00082 0.01249 0.01166 0.48303 D16 -0.82346 0.00067 0.00373 -0.00423 -0.00056 -0.82402 D17 1.19847 -0.00006 0.00172 -0.00512 -0.00340 1.19507 D18 -2.98816 0.00069 -0.00084 0.00490 0.00406 -2.98410 D19 0.95379 -0.00004 0.00565 -0.00973 -0.00411 0.94968 D20 2.97572 -0.00077 0.00364 -0.01062 -0.00695 2.96877 D21 -1.21091 -0.00002 0.00108 -0.00060 0.00051 -1.21040 D22 -1.05529 0.00013 -0.00001 0.00531 0.00532 -1.04997 D23 0.91359 -0.00019 0.00616 -0.01377 -0.00761 0.90598 D24 3.11476 -0.00003 0.00213 -0.00149 0.00066 3.11542 D25 -1.19954 -0.00035 0.00829 -0.02056 -0.01228 -1.21182 D26 1.07020 0.00058 0.00151 0.00172 0.00323 1.07342 D27 3.03908 0.00026 0.00768 -0.01735 -0.00971 3.02937 D28 0.02286 0.00003 -0.00091 0.00035 -0.00053 0.02233 D29 2.19544 0.00022 0.00573 -0.01103 -0.00526 2.19017 D30 -2.05950 0.00031 0.00523 -0.01258 -0.00733 -2.06683 D31 1.18974 0.00024 -0.00572 0.00727 0.00164 1.19138 D32 -2.13776 -0.00031 -0.00629 0.00663 0.00032 -2.13743 D33 0.03483 -0.00012 0.00035 -0.00475 -0.00441 0.03041 D34 2.06307 -0.00003 -0.00015 -0.00630 -0.00648 2.05659 D35 -0.97087 -0.00010 -0.01110 0.01355 0.00249 -0.96838 D36 2.10808 -0.00034 -0.00459 0.00927 0.00472 2.11280 D37 -2.00252 -0.00015 0.00205 -0.00210 -0.00002 -2.00254 D38 0.02572 -0.00006 0.00155 -0.00365 -0.00208 0.02364 D39 -3.00822 -0.00013 -0.00940 0.01620 0.00688 -3.00134 D40 -1.13825 -0.00054 0.00026 0.00066 0.00087 -1.13737 D41 1.03434 -0.00035 0.00691 -0.01071 -0.00386 1.03048 D42 3.06258 -0.00026 0.00641 -0.01226 -0.00593 3.05665 D43 0.02864 -0.00033 -0.00454 0.00758 0.00304 0.03168 D44 2.74071 -0.00089 0.00329 -0.02014 -0.01666 2.72405 D45 -2.41500 -0.00109 0.00905 -0.02369 -0.01454 -2.42955 D46 0.90929 -0.00087 0.00096 -0.01162 -0.01040 0.89889 D47 -2.95272 0.00026 -0.00143 0.00461 0.00314 -2.94958 D48 0.52812 -0.00009 -0.00721 0.01550 0.00829 0.53642 D49 -1.21347 0.00135 -0.00568 0.01700 0.01126 -1.20221 D50 0.00130 -0.00008 -0.00079 0.00787 0.00707 0.00838 D51 -2.80103 -0.00043 -0.00657 0.01877 0.01222 -2.78881 D52 1.74056 0.00100 -0.00504 0.02027 0.01519 1.75575 D53 -0.51409 -0.00008 0.00529 -0.01417 -0.00891 -0.52299 D54 -2.68307 -0.00023 -0.00068 -0.00311 -0.00378 -2.68685 D55 1.58224 0.00050 0.00104 -0.00200 -0.00094 1.58130 D56 2.95229 -0.00041 -0.00056 -0.00281 -0.00337 2.94892 D57 0.78331 -0.00056 -0.00652 0.00825 0.00176 0.78507 D58 -1.23457 0.00017 -0.00480 0.00936 0.00460 -1.22997 D59 0.09531 -0.00074 0.00111 -0.00980 -0.00874 0.08657 D60 2.20158 0.00014 0.00086 -0.00669 -0.00589 2.19570 D61 -0.94234 0.00050 0.00854 -0.01526 -0.00691 -0.94925 D62 -2.79252 0.00028 0.00646 -0.01064 -0.00422 -2.79675 D63 2.39528 0.00037 -0.01118 0.01916 0.00794 2.40322 D64 -1.65253 0.00083 0.01772 -0.02723 -0.00944 -1.66197 D65 0.05866 -0.00086 -0.00227 -0.00817 -0.01058 0.04808 D66 2.71841 0.00067 0.00029 0.02054 0.02074 2.73916 D67 1.91034 0.00002 0.00653 -0.02637 -0.01971 1.89062 D68 -2.66166 -0.00167 -0.01346 -0.00731 -0.02085 -2.68252 D69 -0.00191 -0.00015 -0.01090 0.02140 0.01047 0.00856 D70 1.88892 -0.00043 -0.01054 0.01727 0.00659 1.89552 D71 1.35364 -0.00046 -0.01340 0.01946 0.00620 1.35984 D72 -1.72114 0.00012 0.00156 0.01361 0.01503 -1.70611 D73 -2.25642 0.00009 -0.00130 0.01579 0.01464 -2.24178 D74 -0.00354 0.00097 0.01814 -0.01398 0.00416 0.00062 D75 -3.08170 -0.00202 -0.02489 -0.03883 -0.06368 3.13780 D76 -2.76360 0.00065 0.00797 -0.00835 -0.00050 -2.76410 D77 0.44143 -0.00235 -0.03505 -0.03320 -0.06834 0.37309 D78 -1.35910 0.00082 0.01218 -0.00878 0.00345 -1.35565 D79 2.32103 -0.00076 0.01041 -0.04044 -0.03026 2.29077 D80 -1.96417 -0.00104 -0.00534 -0.00667 -0.01211 -1.97628 D81 1.15111 0.00020 0.01287 0.02871 0.04150 1.19261 D82 0.00678 -0.00073 0.00025 -0.02215 -0.02190 -0.01512 D83 3.12206 0.00052 0.01846 0.01323 0.03171 -3.12942 D84 2.70142 0.00098 0.00105 0.00796 0.00909 2.71051 D85 -0.46649 0.00222 0.01926 0.04334 0.06270 -0.40379 D86 0.00780 -0.00144 -0.01785 -0.00006 -0.01791 -0.01011 D87 3.09924 0.00094 0.01617 0.01963 0.03573 3.13496 D88 -0.00899 0.00135 0.01115 0.01326 0.02440 0.01542 D89 -3.12969 0.00035 -0.00330 -0.01487 -0.01810 3.13539 Item Value Threshold Converged? Maximum Force 0.008409 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.044023 0.001800 NO RMS Displacement 0.009239 0.001200 NO Predicted change in Energy=-5.730538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018469 -0.166562 -0.047064 2 1 0 -0.030652 -0.148498 1.053851 3 6 0 1.171711 -0.235653 -0.744156 4 1 0 2.131572 -0.271669 -0.201647 5 6 0 1.208873 -0.687837 -2.163640 6 1 0 2.076324 -0.210694 -2.693473 7 1 0 1.403085 -1.797161 -2.159109 8 6 0 -1.206737 0.093983 -0.763105 9 1 0 -2.136182 0.317620 -0.216623 10 6 0 -1.125936 0.275209 -2.126574 11 1 0 -1.994488 0.656397 -2.689507 12 6 0 -0.079243 -0.418130 -2.930922 13 1 0 0.147006 0.166914 -3.861682 14 1 0 -0.513288 -1.400551 -3.271373 15 6 0 0.011996 2.153743 -1.999135 16 6 0 1.165473 1.903661 -1.257264 17 1 0 -0.090658 2.176452 -3.087200 18 6 0 -0.913385 2.936080 -1.128901 19 1 0 2.173614 1.728515 -1.645518 20 6 0 0.964499 2.518274 0.088165 21 8 0 -0.297481 3.142840 0.122026 22 8 0 -2.028164 3.411701 -1.266280 23 8 0 1.638914 2.608441 1.100535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101130 0.000000 3 C 1.381028 2.164740 0.000000 4 H 2.158152 2.503330 1.103152 0.000000 5 C 2.501597 3.489922 1.490230 2.207709 0.000000 6 H 3.375438 4.299494 2.149136 2.493183 1.122880 7 H 3.023310 3.885460 2.119890 2.586402 1.126206 8 C 1.411587 2.177911 2.401256 3.404884 2.899640 9 H 2.178966 2.502924 3.395079 4.308272 3.998902 10 C 2.397083 3.390321 2.729697 3.823059 2.525899 11 H 3.400649 4.303166 3.821644 4.906640 3.513548 12 C 2.895447 3.994180 2.525891 3.515407 1.523386 13 H 3.832740 4.928844 3.306214 4.186491 2.177500 14 H 3.487656 4.528591 3.253158 4.206290 2.168150 15 C 3.032379 3.823984 2.937537 3.688656 3.087742 16 C 2.674346 3.314109 2.199996 2.603792 2.745771 17 H 3.838926 4.749452 3.591891 4.388396 3.278093 18 C 3.405529 3.880495 3.815173 4.518983 4.325209 19 H 3.309320 3.958353 2.382062 2.467238 2.652910 20 C 2.862317 3.005752 2.884408 3.038064 3.925492 21 O 3.325444 3.431093 3.784575 4.202848 4.708232 22 O 4.281276 4.695538 4.880062 5.657213 5.299988 23 O 3.429948 3.223405 3.421993 3.198972 4.658886 6 7 8 9 10 6 H 0.000000 7 H 1.804348 0.000000 8 C 3.820685 3.512324 0.000000 9 H 4.915192 4.557627 1.101147 0.000000 10 C 3.288153 3.269820 1.377832 2.161090 0.000000 11 H 4.162135 4.224307 2.155896 2.500001 1.102986 12 C 2.178504 2.166729 2.496584 3.484214 1.491061 13 H 2.286825 2.886880 3.382177 4.303732 2.154694 14 H 2.907889 2.250981 3.000986 3.862304 2.119923 15 C 3.214672 4.191701 2.693639 3.341162 2.200004 16 C 2.713456 3.816526 3.024319 3.807806 2.942467 17 H 3.247969 4.345368 3.314171 3.984926 2.368402 18 C 4.613939 5.369444 2.880516 3.030481 2.849695 19 H 2.206402 3.645255 3.857087 4.754651 3.637382 20 C 4.052275 4.885241 3.363943 3.814446 3.782371 21 O 4.980780 5.700799 3.302382 3.387827 3.737091 22 O 5.657335 6.301020 3.454732 3.269064 3.375159 23 O 4.746930 5.485455 4.230056 4.608049 4.847948 11 12 13 14 15 11 H 0.000000 12 C 2.209310 0.000000 13 H 2.489896 1.122399 0.000000 14 H 2.600684 1.126700 1.800388 0.000000 15 C 2.597044 2.736984 2.726683 3.811498 0.000000 16 C 3.686779 3.121083 3.291893 4.218138 1.394067 17 H 2.468460 2.599309 2.166691 3.606589 1.093133 18 C 2.966687 3.897922 4.032468 4.853518 1.491874 19 H 4.428592 3.366855 3.384838 4.433273 2.231246 20 C 4.465160 4.338980 4.668884 5.369128 2.323137 21 O 4.119096 4.695596 4.992358 5.674868 2.360808 22 O 3.101356 4.608354 4.690002 5.428905 2.506349 23 O 5.601473 5.325865 5.728040 6.310116 3.530094 16 17 18 19 20 16 C 0.000000 17 H 2.236279 0.000000 18 C 2.324653 2.255848 0.000000 19 H 1.094425 2.721402 3.354798 0.000000 20 C 1.492755 3.363501 2.276457 2.256398 0.000000 21 O 2.361829 3.357948 1.409576 3.351244 1.408482 22 O 3.531795 2.931811 1.219763 4.542233 3.404228 23 O 2.506008 4.551391 3.404697 2.932742 1.219778 21 22 23 21 O 0.000000 22 O 2.234937 0.000000 23 O 2.234432 4.437849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.833987 -0.744218 1.402984 2 1 0 -0.298220 -1.314199 2.177945 3 6 0 -1.349043 -1.372622 0.286263 4 1 0 -1.226729 -2.461186 0.155830 5 6 0 -2.417690 -0.734779 -0.533452 6 1 0 -2.341417 -1.083701 -1.598014 7 1 0 -3.407554 -1.103061 -0.142457 8 6 0 -0.817230 0.666864 1.436786 9 1 0 -0.265431 1.187868 2.234657 10 6 0 -1.309449 1.356044 0.349968 11 1 0 -1.148803 2.443693 0.261700 12 6 0 -2.406469 0.787791 -0.484836 13 1 0 -2.356632 1.201965 -1.526831 14 1 0 -3.381146 1.145758 -0.047435 15 6 0 0.274980 0.694113 -1.025332 16 6 0 0.283242 -0.699929 -1.026411 17 1 0 -0.206859 1.359867 -1.746124 18 6 0 1.468116 1.143506 -0.250632 19 1 0 -0.159892 -1.360946 -1.777714 20 6 0 1.476600 -1.132915 -0.241084 21 8 0 2.173225 0.009099 0.199753 22 8 0 1.938038 2.226894 0.054765 23 8 0 1.961021 -2.210891 0.060845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617362 0.8547181 0.6472294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4653865390 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522033211162E-01 A.U. after 14 cycles Convg = 0.7044D-08 -V/T = 0.9989 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 0.000921805 -0.001314797 -0.001166448 2 1 -0.000072913 -0.000082985 -0.000288203 3 6 -0.002083780 -0.010490978 0.003619627 4 1 -0.000398754 0.000441496 -0.000284619 5 6 -0.001040107 0.000857715 0.000731185 6 1 -0.000063981 -0.000559248 -0.000106797 7 1 0.000466422 0.000193052 0.000182803 8 6 0.000735507 -0.000007968 0.001767138 9 1 0.000308818 -0.000254755 0.000261883 10 6 -0.005278350 -0.010649886 -0.003042620 11 1 0.000270386 0.000000467 0.000048806 12 6 -0.000050909 0.000003783 0.001125568 13 1 -0.000176488 -0.000084673 -0.000048327 14 1 -0.000271395 0.000346909 0.000107132 15 6 0.004755953 0.011140054 0.000483525 16 6 0.001436230 0.012510480 -0.003574241 17 1 0.000628674 0.000818938 0.000691832 18 6 0.000344362 -0.001855734 0.000118761 19 1 -0.001227473 -0.000826962 0.000981257 20 6 0.000980028 0.000275863 -0.001213033 21 8 -0.000223503 -0.000902640 -0.000525068 22 8 -0.000453164 0.000714706 -0.000544523 23 8 0.000492633 -0.000272836 0.000674362 ------------------------------------------------------------------- Cartesian Forces: Max 0.012510480 RMS 0.003004769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007595347 RMS 0.001077443 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -6.32D-04 DEPred=-5.73D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.9538D+00 4.9606D-01 Trust test= 1.10D+00 RLast= 1.65D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00878 0.01047 0.01123 0.01173 0.01493 Eigenvalues --- 0.01891 0.02036 0.02155 0.02283 0.02415 Eigenvalues --- 0.02608 0.02995 0.03426 0.03537 0.03844 Eigenvalues --- 0.04247 0.04709 0.04974 0.05126 0.05302 Eigenvalues --- 0.06466 0.06758 0.06996 0.07477 0.08403 Eigenvalues --- 0.09107 0.10051 0.11116 0.11390 0.12679 Eigenvalues --- 0.14756 0.15490 0.15817 0.16640 0.17051 Eigenvalues --- 0.23984 0.24991 0.25124 0.25916 0.27532 Eigenvalues --- 0.27827 0.30717 0.30907 0.31137 0.31213 Eigenvalues --- 0.31594 0.31847 0.33109 0.33368 0.33627 Eigenvalues --- 0.33748 0.34046 0.34996 0.38639 0.42841 Eigenvalues --- 0.43167 0.45995 0.49586 0.60902 0.95321 Eigenvalues --- 1.014171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54389567D-04 EMin= 8.78285026D-03 Quartic linear search produced a step of 0.13795. Iteration 1 RMS(Cart)= 0.01049291 RMS(Int)= 0.00013551 Iteration 2 RMS(Cart)= 0.00013341 RMS(Int)= 0.00004238 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004238 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08083 -0.00029 0.00033 -0.00041 -0.00007 2.08076 R2 2.60976 -0.00165 0.00100 -0.00380 -0.00279 2.60698 R3 2.66751 -0.00020 0.00054 -0.00221 -0.00165 2.66587 R4 2.08466 -0.00050 -0.00001 -0.00070 -0.00071 2.08394 R5 2.81613 -0.00110 0.00058 0.00142 0.00199 2.81811 R6 4.15739 0.00760 0.00000 0.00000 0.00001 4.15740 R7 4.50145 0.00275 -0.00144 0.00225 0.00080 4.50224 R8 2.12193 -0.00024 0.00025 0.00038 0.00064 2.12257 R9 2.12822 -0.00011 0.00007 0.00002 0.00009 2.12831 R10 2.87878 -0.00025 0.00059 -0.00221 -0.00163 2.87715 R11 5.01327 0.00101 -0.00103 0.00430 0.00326 5.01654 R12 2.08087 -0.00018 -0.00003 -0.00063 -0.00067 2.08020 R13 2.60373 0.00190 0.00151 0.00209 0.00362 2.60734 R14 2.08434 -0.00024 0.00002 -0.00093 -0.00090 2.08344 R15 2.81770 -0.00231 0.00102 -0.00287 -0.00188 2.81581 R16 4.15741 0.00708 0.00000 0.00000 -0.00001 4.15740 R17 4.47563 0.00315 0.00176 0.01826 0.02006 4.49569 R18 2.12103 -0.00004 0.00058 0.00058 0.00115 2.12218 R19 2.12916 -0.00023 -0.00021 -0.00119 -0.00140 2.12776 R20 4.91198 0.00200 0.00069 0.02017 0.02089 4.93287 R21 2.63440 -0.00080 -0.00053 -0.00046 -0.00097 2.63344 R22 2.06572 -0.00142 -0.00049 -0.00095 -0.00145 2.06427 R23 2.81923 -0.00130 -0.00094 -0.00339 -0.00433 2.81490 R24 2.06816 -0.00246 0.00002 -0.00472 -0.00470 2.06347 R25 2.82090 -0.00103 -0.00029 -0.00219 -0.00246 2.81844 R26 2.66371 -0.00024 -0.00049 0.00018 -0.00034 2.66337 R27 2.30502 0.00075 -0.00038 0.00084 0.00046 2.30548 R28 2.66165 0.00016 -0.00045 0.00088 0.00040 2.66205 R29 2.30505 0.00081 -0.00044 0.00090 0.00046 2.30550 A1 2.11183 -0.00001 0.00022 0.00041 0.00064 2.11247 A2 2.08842 -0.00018 -0.00032 0.00019 -0.00011 2.08831 A3 2.06992 0.00018 0.00003 -0.00114 -0.00114 2.06878 A4 2.09817 0.00019 0.00033 0.00025 0.00060 2.09877 A5 2.11469 -0.00026 -0.00043 -0.00351 -0.00398 2.11071 A6 1.63748 0.00111 0.00157 0.01095 0.01255 1.65003 A7 2.10857 0.00016 0.00166 0.00949 0.01119 2.11976 A8 2.02287 0.00005 -0.00023 0.00131 0.00107 2.02394 A9 1.72027 -0.00041 -0.00022 -0.00405 -0.00430 1.71597 A10 1.41723 0.00026 -0.00074 -0.00411 -0.00486 1.41237 A11 1.64384 -0.00068 -0.00040 -0.00152 -0.00190 1.64194 A12 1.91748 0.00014 0.00037 0.00225 0.00262 1.92010 A13 1.87481 -0.00093 0.00024 0.00047 0.00072 1.87553 A14 1.98772 0.00054 -0.00020 0.00002 -0.00019 1.98753 A15 1.86214 -0.00006 -0.00060 -0.00406 -0.00466 1.85748 A16 1.91806 -0.00010 -0.00059 -0.00239 -0.00298 1.91508 A17 0.95720 -0.00012 0.00005 0.00126 0.00132 0.95852 A18 1.89888 0.00036 0.00078 0.00350 0.00428 1.90316 A19 2.55654 -0.00006 -0.00107 -0.00476 -0.00583 2.55071 A20 1.81791 -0.00032 0.00021 0.00083 0.00104 1.81895 A21 2.09010 -0.00042 -0.00036 -0.00207 -0.00242 2.08768 A22 2.06790 -0.00003 -0.00021 0.00021 -0.00004 2.06787 A23 2.11052 0.00046 0.00066 0.00247 0.00314 2.11366 A24 2.09940 0.00055 0.00001 -0.00029 -0.00028 2.09912 A25 2.11044 -0.00065 -0.00078 -0.00365 -0.00443 2.10600 A26 2.13246 -0.00034 0.00115 0.00519 0.00632 2.13878 A27 2.02435 0.00012 0.00053 0.00168 0.00219 2.02653 A28 1.43011 0.00016 0.00022 -0.00041 -0.00018 1.42993 A29 1.98689 0.00020 0.00023 -0.00095 -0.00073 1.98616 A30 1.91719 0.00020 -0.00045 -0.00022 -0.00068 1.91651 A31 1.90029 0.00026 0.00060 0.00357 0.00416 1.90444 A32 1.78311 -0.00026 -0.00031 -0.00178 -0.00211 1.78100 A33 1.92460 0.00011 -0.00035 -0.00194 -0.00229 1.92231 A34 1.87342 -0.00079 0.00029 -0.00020 0.00011 1.87353 A35 1.85623 -0.00001 -0.00031 -0.00011 -0.00042 1.85581 A36 0.96518 -0.00011 -0.00080 -0.00281 -0.00359 0.96159 A37 2.58773 0.00001 -0.00053 -0.00210 -0.00261 2.58512 A38 2.22828 -0.00008 -0.00095 -0.00500 -0.00599 2.22229 A39 1.87222 0.00054 -0.00010 0.00139 0.00131 1.87353 A40 2.10769 -0.00019 0.00145 0.00815 0.00955 2.11724 A41 1.87644 -0.00050 0.00027 -0.00019 0.00001 1.87645 A42 1.76251 0.00094 -0.00366 -0.01675 -0.02039 1.74212 A43 2.21693 0.00053 0.00149 0.00657 0.00803 2.22496 A44 1.86961 0.00012 -0.00029 0.00084 0.00047 1.87008 A45 2.10558 -0.00004 0.00070 -0.00141 -0.00087 2.10471 A46 1.18170 0.00214 -0.00074 -0.00784 -0.00861 1.17310 A47 1.48971 0.00149 -0.00048 -0.00837 -0.00888 1.48084 A48 1.90028 -0.00046 0.00065 -0.00167 -0.00113 1.89915 A49 2.35417 -0.00009 -0.00005 -0.00022 -0.00043 2.35374 A50 2.02873 0.00054 -0.00040 0.00184 0.00129 2.03001 A51 1.45057 0.00200 0.00019 -0.00261 -0.00240 1.44817 A52 1.90167 -0.00043 0.00047 -0.00194 -0.00162 1.90006 A53 2.35188 -0.00002 0.00006 0.00082 0.00066 2.35254 A54 2.02936 0.00046 -0.00053 0.00196 0.00122 2.03058 A55 1.88086 0.00023 -0.00074 0.00182 0.00108 1.88193 D1 -0.00228 0.00017 -0.00007 -0.00142 -0.00147 -0.00375 D2 2.79991 0.00009 -0.00127 -0.00787 -0.00913 2.79078 D3 -1.78629 -0.00007 -0.00084 -0.00340 -0.00423 -1.79052 D4 -1.71479 -0.00041 -0.00042 -0.00246 -0.00289 -1.71768 D5 2.96603 0.00011 -0.00058 -0.00496 -0.00551 2.96052 D6 -0.51497 0.00002 -0.00178 -0.01142 -0.01317 -0.52814 D7 1.18202 -0.00013 -0.00134 -0.00694 -0.00827 1.17375 D8 1.25352 -0.00048 -0.00092 -0.00600 -0.00693 1.24659 D9 0.00456 -0.00007 -0.00086 -0.00493 -0.00576 -0.00120 D10 2.96472 0.00002 -0.00021 -0.00097 -0.00117 2.96355 D11 -2.96613 -0.00002 -0.00042 -0.00146 -0.00186 -2.96798 D12 -0.00597 0.00007 0.00023 0.00250 0.00273 -0.00323 D13 2.64311 0.00065 0.00097 0.00880 0.00976 2.65287 D14 -1.62098 0.00014 0.00058 0.00543 0.00601 -1.61497 D15 0.48303 0.00028 0.00161 0.01018 0.01179 0.49482 D16 -0.82402 0.00060 -0.00008 0.00246 0.00238 -0.82164 D17 1.19507 0.00009 -0.00047 -0.00091 -0.00137 1.19370 D18 -2.98410 0.00023 0.00056 0.00384 0.00441 -2.97969 D19 0.94968 -0.00020 -0.00057 -0.00264 -0.00324 0.94644 D20 2.96877 -0.00071 -0.00096 -0.00601 -0.00699 2.96178 D21 -1.21040 -0.00057 0.00007 -0.00126 -0.00121 -1.21161 D22 -1.04997 0.00035 0.00073 0.00630 0.00705 -1.04292 D23 0.90598 0.00071 -0.00105 0.00013 -0.00086 0.90511 D24 3.11542 -0.00002 0.00009 0.00435 0.00444 3.11986 D25 -1.21182 0.00035 -0.00169 -0.00182 -0.00347 -1.21529 D26 1.07342 0.00014 0.00045 0.00396 0.00441 1.07783 D27 3.02937 0.00050 -0.00134 -0.00220 -0.00350 3.02586 D28 0.02233 -0.00004 -0.00007 0.00020 0.00012 0.02244 D29 2.19017 0.00041 -0.00073 -0.00323 -0.00396 2.18622 D30 -2.06683 0.00065 -0.00101 -0.00145 -0.00248 -2.06931 D31 1.19138 0.00060 0.00023 0.00028 0.00049 1.19187 D32 -2.13743 -0.00054 0.00004 -0.00093 -0.00089 -2.13832 D33 0.03041 -0.00010 -0.00061 -0.00436 -0.00496 0.02545 D34 2.05659 0.00015 -0.00089 -0.00258 -0.00348 2.05311 D35 -0.96838 0.00009 0.00034 -0.00085 -0.00051 -0.96890 D36 2.11280 -0.00062 0.00065 0.00328 0.00394 2.11673 D37 -2.00254 -0.00017 0.00000 -0.00015 -0.00014 -2.00268 D38 0.02364 0.00007 -0.00029 0.00163 0.00134 0.02498 D39 -3.00134 0.00002 0.00095 0.00336 0.00431 -2.99703 D40 -1.13737 -0.00076 0.00012 0.00047 0.00059 -1.13678 D41 1.03048 -0.00032 -0.00053 -0.00295 -0.00349 1.02699 D42 3.05665 -0.00007 -0.00082 -0.00117 -0.00201 3.05465 D43 0.03168 -0.00013 0.00042 0.00055 0.00096 0.03264 D44 2.72405 -0.00049 -0.00230 -0.00645 -0.00873 2.71532 D45 -2.42955 -0.00079 -0.00201 -0.00635 -0.00832 -2.43787 D46 0.89889 -0.00058 -0.00143 -0.00307 -0.00450 0.89439 D47 -2.94958 -0.00004 0.00043 0.00068 0.00113 -2.94845 D48 0.53642 -0.00015 0.00114 0.00805 0.00917 0.54559 D49 -1.20221 0.00035 0.00155 0.00357 0.00515 -1.19706 D50 0.00838 -0.00004 0.00098 0.00419 0.00518 0.01356 D51 -2.78881 -0.00014 0.00169 0.01155 0.01323 -2.77558 D52 1.75575 0.00035 0.00210 0.00707 0.00921 1.76495 D53 -0.52299 0.00031 -0.00123 -0.00831 -0.00952 -0.53251 D54 -2.68685 -0.00019 -0.00052 -0.00580 -0.00630 -2.69314 D55 1.58130 0.00021 -0.00013 -0.00455 -0.00466 1.57664 D56 2.94892 0.00012 -0.00046 -0.00094 -0.00140 2.94752 D57 0.78507 -0.00038 0.00024 0.00157 0.00182 0.78689 D58 -1.22997 0.00002 0.00063 0.00282 0.00346 -1.22651 D59 0.08657 -0.00096 -0.00121 -0.00210 -0.00332 0.08325 D60 2.19570 -0.00027 -0.00081 -0.00161 -0.00242 2.19327 D61 -0.94925 0.00061 -0.00095 -0.00385 -0.00480 -0.95405 D62 -2.79675 0.00020 -0.00058 -0.00467 -0.00528 -2.80203 D63 2.40322 0.00049 0.00109 -0.00168 -0.00062 2.40260 D64 -1.66197 0.00143 -0.00130 -0.01501 -0.01632 -1.67829 D65 0.04808 -0.00087 -0.00146 -0.00954 -0.01105 0.03702 D66 2.73916 0.00052 0.00286 0.00367 0.00650 2.74566 D67 1.89062 0.00075 -0.00272 -0.02912 -0.03184 1.85879 D68 -2.68252 -0.00154 -0.00288 -0.02365 -0.02657 -2.70908 D69 0.00856 -0.00016 0.00144 -0.01045 -0.00901 -0.00045 D70 1.89552 -0.00151 0.00091 0.00573 0.00662 1.90214 D71 1.35984 -0.00066 0.00086 0.00825 0.00907 1.36891 D72 -1.70611 -0.00060 0.00207 0.01958 0.02171 -1.68440 D73 -2.24178 0.00025 0.00202 0.02210 0.02415 -2.21763 D74 0.00062 0.00017 0.00057 -0.00516 -0.00459 -0.00397 D75 3.13780 -0.00013 -0.00878 -0.01883 -0.02755 3.11025 D76 -2.76410 -0.00047 -0.00007 -0.01453 -0.01474 -2.77883 D77 0.37309 -0.00076 -0.00943 -0.02820 -0.03770 0.33539 D78 -1.35565 0.00125 0.00048 -0.00153 -0.00102 -1.35667 D79 2.29077 -0.00037 -0.00417 -0.01723 -0.02140 2.26937 D80 -1.97628 0.00023 -0.00167 0.02974 0.02799 -1.94829 D81 1.19261 -0.00042 0.00573 -0.01149 -0.00579 1.18682 D82 -0.01512 0.00011 -0.00302 0.02289 0.01985 0.00473 D83 -3.12942 -0.00054 0.00437 -0.01834 -0.01394 3.13983 D84 2.71051 0.00156 0.00125 0.03751 0.03868 2.74919 D85 -0.40379 0.00092 0.00865 -0.00372 0.00490 -0.39889 D86 -0.01011 -0.00010 -0.00247 0.01948 0.01702 0.00691 D87 3.13496 0.00013 0.00493 0.03028 0.03518 -3.11304 D88 0.01542 0.00000 0.00337 -0.02597 -0.02260 -0.00719 D89 3.13539 0.00051 -0.00250 0.00668 0.00415 3.13954 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.076721 0.001800 NO RMS Displacement 0.010530 0.001200 NO Predicted change in Energy=-1.384434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019280 -0.161171 -0.044321 2 1 0 -0.032591 -0.145008 1.056571 3 6 0 1.170166 -0.223168 -0.740409 4 1 0 2.130084 -0.254007 -0.198449 5 6 0 1.205648 -0.684848 -2.157982 6 1 0 2.072611 -0.213272 -2.694272 7 1 0 1.402719 -1.793676 -2.147414 8 6 0 -1.206359 0.099591 -0.760536 9 1 0 -2.136089 0.315887 -0.212296 10 6 0 -1.124113 0.284899 -2.125305 11 1 0 -1.991965 0.667330 -2.687536 12 6 0 -0.081269 -0.416318 -2.925972 13 1 0 0.146665 0.166045 -3.858737 14 1 0 -0.520285 -1.396494 -3.264061 15 6 0 0.017970 2.161694 -2.010044 16 6 0 1.172804 1.911845 -1.271175 17 1 0 -0.079667 2.188389 -3.097710 18 6 0 -0.917669 2.916143 -1.130131 19 1 0 2.179976 1.732311 -1.652887 20 6 0 0.968513 2.509953 0.079738 21 8 0 -0.308735 3.102241 0.127233 22 8 0 -2.028419 3.400972 -1.270109 23 8 0 1.637667 2.583737 1.097204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101091 0.000000 3 C 1.379552 2.163764 0.000000 4 H 2.156881 2.502822 1.102775 0.000000 5 C 2.498450 3.486835 1.491281 2.209066 0.000000 6 H 3.376531 4.301786 2.152228 2.496817 1.123216 7 H 3.018303 3.878626 2.121377 2.588070 1.126254 8 C 1.410716 2.177025 2.398426 3.401885 2.895855 9 H 2.176392 2.499430 3.391284 4.304091 3.994293 10 C 2.397943 3.391250 2.727597 3.820078 2.523740 11 H 3.400660 4.303182 3.818817 4.902622 3.511914 12 C 2.893589 3.992071 2.525883 3.515083 1.522522 13 H 3.832020 4.928402 3.304998 4.184269 2.176703 14 H 3.484790 4.524591 3.256246 4.210429 2.169954 15 C 3.043215 3.837650 2.937192 3.684903 3.087923 16 C 2.687681 3.331969 2.200000 2.599623 2.744143 17 H 3.853215 4.764977 3.596465 4.387939 3.284907 18 C 3.384664 3.864670 3.790279 4.495184 4.304891 19 H 3.318055 3.970006 2.382484 2.462385 2.654636 20 C 2.850619 3.000871 2.860639 3.010998 3.907733 21 O 3.280712 3.388886 3.741430 4.161527 4.675212 22 O 4.269433 4.687296 4.862707 5.639191 5.285966 23 O 3.403391 3.199603 3.387343 3.158161 4.633198 6 7 8 9 10 6 H 0.000000 7 H 1.801524 0.000000 8 C 3.819537 3.509299 0.000000 9 H 4.914608 4.551714 1.100795 0.000000 10 C 3.284957 3.271978 1.379746 2.164408 0.000000 11 H 4.158880 4.227548 2.157042 2.504216 1.102508 12 C 2.175801 2.169214 2.494213 3.481730 1.490065 13 H 2.282352 2.889085 3.381411 4.304643 2.152623 14 H 2.906507 2.258893 2.996099 3.854393 2.118598 15 C 3.214060 4.193013 2.704167 3.358403 2.200000 16 C 2.711269 3.814648 3.034045 3.823228 2.941482 17 H 3.250083 4.354007 3.330900 4.007587 2.379015 18 C 4.602341 5.348033 2.855329 3.014681 2.820716 19 H 2.209367 3.644348 3.863849 4.765499 3.638020 20 C 4.041054 4.865179 3.353501 3.812842 3.767249 21 O 4.962291 5.663312 3.257264 3.349369 3.698133 22 O 5.648845 6.287030 3.440140 3.263175 3.355450 23 O 4.731567 5.453851 4.208403 4.593383 4.826661 11 12 13 14 15 11 H 0.000000 12 C 2.209502 0.000000 13 H 2.489324 1.123010 0.000000 14 H 2.599537 1.125960 1.799998 0.000000 15 C 2.594602 2.737685 2.723388 3.810903 0.000000 16 C 3.683837 3.119518 3.285766 4.217020 1.393554 17 H 2.477650 2.610363 2.172617 3.615689 1.092366 18 C 2.938840 3.876842 4.017603 4.828086 1.489583 19 H 4.428293 3.369062 3.384275 4.435845 2.232980 20 C 4.451685 4.324280 4.656278 5.353302 2.322069 21 O 4.084725 4.664124 4.971578 5.637752 2.357820 22 O 3.079485 4.594015 4.679395 5.409806 2.504201 23 O 5.583108 5.304810 5.712239 6.286464 3.529380 16 17 18 19 20 16 C 0.000000 17 H 2.231902 0.000000 18 C 2.323485 2.259035 0.000000 19 H 1.091940 2.720571 3.357102 0.000000 20 C 1.491453 3.361288 2.277379 2.252634 0.000000 21 O 2.359564 3.359740 1.409396 3.352495 1.408696 22 O 3.530627 2.933959 1.220008 4.543296 3.405526 23 O 2.505345 4.550037 3.406062 2.929510 1.220020 21 22 23 21 O 0.000000 22 O 2.235870 0.000000 23 O 2.235659 4.439846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.819797 -0.744564 1.403461 2 1 0 -0.283521 -1.315071 2.177625 3 6 0 -1.332349 -1.370194 0.285856 4 1 0 -1.207173 -2.457557 0.151370 5 6 0 -2.410358 -0.732097 -0.523249 6 1 0 -2.345789 -1.077392 -1.590122 7 1 0 -3.396268 -1.105310 -0.126837 8 6 0 -0.801698 0.665625 1.437507 9 1 0 -0.252352 1.183419 2.238667 10 6 0 -1.294106 1.356396 0.349358 11 1 0 -1.131444 2.443254 0.261014 12 6 0 -2.399118 0.789588 -0.474032 13 1 0 -2.355841 1.203766 -1.516978 14 1 0 -3.368403 1.151322 -0.029711 15 6 0 0.277440 0.696926 -1.041808 16 6 0 0.283098 -0.696607 -1.047040 17 1 0 -0.203064 1.360083 -1.764720 18 6 0 1.454841 1.142816 -0.245712 19 1 0 -0.163746 -1.360083 -1.790318 20 6 0 1.467188 -1.134519 -0.252940 21 8 0 2.146167 0.005944 0.219033 22 8 0 1.933118 2.225277 0.050847 23 8 0 1.940308 -2.214552 0.060321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586843 0.8634887 0.6529935 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0821980238 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523012726470E-01 A.U. after 14 cycles Convg = 0.5748D-08 -V/T = 0.9989 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 -0.000145206 -0.000596779 -0.000090549 2 1 -0.000086126 -0.000046658 -0.000136593 3 6 -0.000113162 -0.011724333 0.001671992 4 1 -0.000116072 0.000385698 -0.000239050 5 6 0.000102175 0.001017010 0.000790667 6 1 -0.000034466 -0.000368547 0.000280581 7 1 -0.000025067 0.000193713 0.000295816 8 6 0.000082561 0.000115361 0.000101246 9 1 0.000015528 0.000129249 0.000038158 10 6 -0.005892381 -0.011112158 -0.000749616 11 1 0.000109954 0.000151144 -0.000079363 12 6 0.000199002 0.000804008 0.000155577 13 1 -0.000132480 -0.000325471 0.000024756 14 1 -0.000183673 -0.000146998 0.000135359 15 6 0.005177817 0.008586946 -0.000098598 16 6 0.001248485 0.012451243 -0.002641825 17 1 -0.000041031 0.000881839 0.000265859 18 6 0.000493170 0.001303701 -0.000405473 19 1 0.000085232 -0.000612907 -0.000265845 20 6 -0.000610083 -0.002200069 0.000779526 21 8 -0.000076079 0.000515306 0.000112471 22 8 -0.000614505 -0.000233482 0.000053753 23 8 0.000556410 0.000832182 0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.012451243 RMS 0.002893650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007470871 RMS 0.001024224 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -9.80D-05 DEPred=-1.38D-04 R= 7.08D-01 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.9538D+00 3.7254D-01 Trust test= 7.08D-01 RLast= 1.24D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00845 0.00933 0.01127 0.01278 0.01846 Eigenvalues --- 0.01922 0.02144 0.02208 0.02312 0.02369 Eigenvalues --- 0.02454 0.02856 0.03371 0.03540 0.03844 Eigenvalues --- 0.04244 0.04755 0.05001 0.05193 0.05375 Eigenvalues --- 0.06482 0.06750 0.06982 0.07535 0.08365 Eigenvalues --- 0.09087 0.10039 0.11098 0.11380 0.12603 Eigenvalues --- 0.14779 0.15499 0.15784 0.16638 0.16987 Eigenvalues --- 0.23983 0.24987 0.25135 0.25983 0.27620 Eigenvalues --- 0.27863 0.30645 0.30932 0.31135 0.31226 Eigenvalues --- 0.31614 0.31757 0.33182 0.33418 0.33692 Eigenvalues --- 0.33748 0.34212 0.35066 0.38548 0.42843 Eigenvalues --- 0.43158 0.45673 0.49300 0.61798 0.95322 Eigenvalues --- 1.019051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.78029436D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77916 0.22084 Iteration 1 RMS(Cart)= 0.00414287 RMS(Int)= 0.00003940 Iteration 2 RMS(Cart)= 0.00003130 RMS(Int)= 0.00002709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002709 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08076 -0.00014 0.00002 -0.00036 -0.00034 2.08042 R2 2.60698 0.00044 0.00062 -0.00115 -0.00054 2.60644 R3 2.66587 0.00065 0.00036 -0.00172 -0.00135 2.66451 R4 2.08394 -0.00023 0.00016 -0.00111 -0.00095 2.08299 R5 2.81811 -0.00157 -0.00044 -0.00322 -0.00366 2.81445 R6 4.15740 0.00747 0.00000 0.00000 -0.00001 4.15739 R7 4.50224 0.00283 -0.00018 -0.00090 -0.00107 4.50118 R8 2.12257 -0.00032 -0.00014 -0.00053 -0.00067 2.12190 R9 2.12831 -0.00019 -0.00002 -0.00057 -0.00059 2.12772 R10 2.87715 0.00049 0.00036 -0.00102 -0.00066 2.87649 R11 5.01654 0.00098 -0.00072 -0.00647 -0.00718 5.00935 R12 2.08020 0.00003 0.00015 -0.00031 -0.00017 2.08004 R13 2.60734 0.00034 -0.00080 0.00250 0.00170 2.60905 R14 2.08344 0.00001 0.00020 -0.00051 -0.00031 2.08313 R15 2.81581 -0.00121 0.00042 -0.00254 -0.00212 2.81369 R16 4.15740 0.00726 0.00000 0.00000 0.00001 4.15740 R17 4.49569 0.00303 -0.00443 0.01145 0.00702 4.50271 R18 2.12218 -0.00022 -0.00026 0.00014 -0.00011 2.12207 R19 2.12776 0.00016 0.00031 -0.00041 -0.00010 2.12765 R20 4.93287 0.00175 -0.00461 0.01298 0.00836 4.94123 R21 2.63344 -0.00038 0.00021 0.00139 0.00160 2.63503 R22 2.06427 -0.00086 0.00032 -0.00158 -0.00126 2.06302 R23 2.81490 0.00040 0.00096 -0.00140 -0.00048 2.81442 R24 2.06347 -0.00089 0.00104 -0.00106 -0.00002 2.06345 R25 2.81844 0.00037 0.00054 -0.00103 -0.00045 2.81799 R26 2.66337 0.00021 0.00008 0.00049 0.00055 2.66392 R27 2.30548 0.00046 -0.00010 0.00058 0.00048 2.30596 R28 2.66205 0.00043 -0.00009 0.00095 0.00089 2.66294 R29 2.30550 0.00036 -0.00010 0.00048 0.00038 2.30588 A1 2.11247 0.00002 -0.00014 0.00070 0.00056 2.11303 A2 2.08831 -0.00014 0.00003 -0.00055 -0.00052 2.08779 A3 2.06878 0.00012 0.00025 -0.00069 -0.00044 2.06833 A4 2.09877 0.00033 -0.00013 0.00070 0.00057 2.09934 A5 2.11071 -0.00034 0.00088 -0.00225 -0.00136 2.10935 A6 1.65003 0.00054 -0.00277 0.00913 0.00635 1.65638 A7 2.11976 -0.00001 -0.00247 0.00906 0.00658 2.12634 A8 2.02394 0.00005 -0.00024 0.00040 0.00016 2.02410 A9 1.71597 -0.00035 0.00095 -0.00437 -0.00342 1.71255 A10 1.41237 0.00021 0.00107 -0.00405 -0.00297 1.40940 A11 1.64194 -0.00033 0.00042 -0.00176 -0.00134 1.64059 A12 1.92010 0.00005 -0.00058 0.00121 0.00063 1.92074 A13 1.87553 -0.00078 -0.00016 -0.00260 -0.00276 1.87277 A14 1.98753 0.00035 0.00004 0.00024 0.00028 1.98781 A15 1.85748 0.00006 0.00103 -0.00271 -0.00169 1.85579 A16 1.91508 0.00015 0.00066 0.00062 0.00127 1.91635 A17 0.95852 -0.00030 -0.00029 -0.00008 -0.00037 0.95815 A18 1.90316 0.00013 -0.00094 0.00299 0.00204 1.90520 A19 2.55071 0.00007 0.00129 -0.00368 -0.00239 2.54832 A20 1.81895 -0.00022 -0.00023 0.00056 0.00032 1.81927 A21 2.08768 -0.00002 0.00053 -0.00111 -0.00058 2.08710 A22 2.06787 0.00003 0.00001 -0.00057 -0.00056 2.06730 A23 2.11366 -0.00001 -0.00069 0.00199 0.00130 2.11496 A24 2.09912 0.00029 0.00006 0.00027 0.00033 2.09945 A25 2.10600 -0.00038 0.00098 -0.00243 -0.00145 2.10456 A26 2.13878 -0.00025 -0.00140 0.00342 0.00203 2.14081 A27 2.02653 0.00016 -0.00048 0.00110 0.00062 2.02716 A28 1.42993 0.00021 0.00004 -0.00180 -0.00176 1.42817 A29 1.98616 0.00042 0.00016 -0.00048 -0.00032 1.98584 A30 1.91651 0.00015 0.00015 0.00129 0.00143 1.91795 A31 1.90444 0.00006 -0.00092 0.00190 0.00099 1.90543 A32 1.78100 -0.00016 0.00047 -0.00034 0.00013 1.78112 A33 1.92231 0.00011 0.00051 -0.00114 -0.00063 1.92168 A34 1.87353 -0.00082 -0.00002 -0.00183 -0.00186 1.87167 A35 1.85581 0.00004 0.00009 0.00029 0.00038 1.85619 A36 0.96159 -0.00004 0.00079 -0.00101 -0.00021 0.96137 A37 2.58512 0.00012 0.00058 -0.00132 -0.00074 2.58438 A38 2.22229 0.00016 0.00132 -0.00440 -0.00306 2.21923 A39 1.87353 0.00033 -0.00029 -0.00019 -0.00051 1.87302 A40 2.11724 -0.00037 -0.00211 0.00165 -0.00048 2.11676 A41 1.87645 -0.00059 0.00000 -0.00070 -0.00070 1.87575 A42 1.74212 0.00144 0.00450 -0.01489 -0.01040 1.73172 A43 2.22496 0.00026 -0.00177 0.00507 0.00328 2.22824 A44 1.87008 -0.00012 -0.00010 0.00089 0.00080 1.87088 A45 2.10471 0.00043 0.00019 0.00040 0.00057 2.10528 A46 1.17310 0.00225 0.00190 -0.00489 -0.00299 1.17011 A47 1.48084 0.00159 0.00196 -0.00609 -0.00412 1.47671 A48 1.89915 -0.00017 0.00025 -0.00033 -0.00010 1.89905 A49 2.35374 0.00004 0.00009 -0.00038 -0.00027 2.35347 A50 2.03001 0.00014 -0.00028 0.00081 0.00054 2.03055 A51 1.44817 0.00199 0.00053 0.00017 0.00070 1.44887 A52 1.90006 0.00005 0.00036 -0.00125 -0.00099 1.89907 A53 2.35254 -0.00001 -0.00015 0.00058 0.00020 2.35274 A54 2.03058 -0.00004 -0.00027 0.00084 0.00034 2.03092 A55 1.88193 -0.00008 -0.00024 0.00088 0.00071 1.88264 D1 -0.00375 0.00009 0.00032 -0.00178 -0.00146 -0.00520 D2 2.79078 0.00021 0.00202 -0.00558 -0.00356 2.78722 D3 -1.79052 0.00010 0.00093 -0.00240 -0.00146 -1.79198 D4 -1.71768 -0.00041 0.00064 -0.00292 -0.00229 -1.71997 D5 2.96052 0.00010 0.00122 -0.00531 -0.00410 2.95642 D6 -0.52814 0.00023 0.00291 -0.00911 -0.00620 -0.53434 D7 1.17375 0.00012 0.00183 -0.00593 -0.00410 1.16965 D8 1.24659 -0.00040 0.00153 -0.00645 -0.00493 1.24166 D9 -0.00120 0.00002 0.00127 -0.00240 -0.00113 -0.00233 D10 2.96355 0.00008 0.00026 -0.00028 -0.00002 2.96353 D11 -2.96798 -0.00001 0.00041 0.00095 0.00135 -2.96663 D12 -0.00323 0.00005 -0.00060 0.00307 0.00247 -0.00076 D13 2.65287 0.00035 -0.00216 0.00983 0.00767 2.66055 D14 -1.61497 0.00002 -0.00133 0.00581 0.00449 -1.61049 D15 0.49482 -0.00015 -0.00260 0.00791 0.00530 0.50013 D16 -0.82164 0.00053 -0.00053 0.00628 0.00575 -0.81589 D17 1.19370 0.00020 0.00030 0.00226 0.00256 1.19626 D18 -2.97969 0.00003 -0.00097 0.00435 0.00338 -2.97631 D19 0.94644 -0.00003 0.00072 0.00053 0.00125 0.94769 D20 2.96178 -0.00036 0.00154 -0.00349 -0.00194 2.95984 D21 -1.21161 -0.00053 0.00027 -0.00139 -0.00112 -1.21273 D22 -1.04292 0.00036 -0.00156 0.00688 0.00531 -1.03761 D23 0.90511 0.00063 0.00019 0.00156 0.00176 0.90688 D24 3.11986 -0.00002 -0.00098 0.00495 0.00396 3.12382 D25 -1.21529 0.00024 0.00077 -0.00037 0.00041 -1.21488 D26 1.07783 0.00004 -0.00097 0.00557 0.00459 1.08242 D27 3.02586 0.00031 0.00077 0.00026 0.00104 3.02690 D28 0.02244 -0.00008 -0.00003 -0.00067 -0.00069 0.02175 D29 2.18622 0.00049 0.00087 -0.00152 -0.00065 2.18557 D30 -2.06931 0.00065 0.00055 0.00063 0.00118 -2.06813 D31 1.19187 0.00057 -0.00011 -0.00038 -0.00049 1.19138 D32 -2.13832 -0.00052 0.00020 -0.00291 -0.00271 -2.14104 D33 0.02545 0.00004 0.00110 -0.00377 -0.00267 0.02278 D34 2.05311 0.00021 0.00077 -0.00161 -0.00084 2.05227 D35 -0.96890 0.00013 0.00011 -0.00262 -0.00251 -0.97141 D36 2.11673 -0.00075 -0.00087 -0.00170 -0.00257 2.11417 D37 -2.00268 -0.00019 0.00003 -0.00256 -0.00253 -2.00520 D38 0.02498 -0.00002 -0.00030 -0.00040 -0.00069 0.02429 D39 -2.99703 -0.00010 -0.00095 -0.00141 -0.00236 -2.99939 D40 -1.13678 -0.00089 -0.00013 -0.00280 -0.00293 -1.13971 D41 1.02699 -0.00032 0.00077 -0.00366 -0.00289 1.02410 D42 3.05465 -0.00015 0.00044 -0.00150 -0.00106 3.05359 D43 0.03264 -0.00024 -0.00021 -0.00251 -0.00272 0.02992 D44 2.71532 -0.00016 0.00193 0.00003 0.00196 2.71729 D45 -2.43787 -0.00070 0.00184 -0.00099 0.00085 -2.43702 D46 0.89439 -0.00047 0.00099 -0.00035 0.00065 0.89504 D47 -2.94845 -0.00016 -0.00025 0.00054 0.00029 -2.94815 D48 0.54559 -0.00042 -0.00203 0.00382 0.00180 0.54739 D49 -1.19706 0.00017 -0.00114 0.00068 -0.00046 -1.19751 D50 0.01356 -0.00010 -0.00114 0.00237 0.00123 0.01479 D51 -2.77558 -0.00036 -0.00292 0.00565 0.00273 -2.77285 D52 1.76495 0.00023 -0.00203 0.00251 0.00048 1.76543 D53 -0.53251 0.00031 0.00210 -0.00466 -0.00257 -0.53508 D54 -2.69314 -0.00027 0.00139 -0.00512 -0.00373 -2.69687 D55 1.57664 0.00007 0.00103 -0.00385 -0.00282 1.57382 D56 2.94752 0.00004 0.00031 -0.00139 -0.00109 2.94644 D57 0.78689 -0.00055 -0.00040 -0.00185 -0.00225 0.78464 D58 -1.22651 -0.00020 -0.00076 -0.00058 -0.00134 -1.22785 D59 0.08325 -0.00048 0.00073 0.00034 0.00107 0.08433 D60 2.19327 -0.00004 0.00054 0.00021 0.00075 2.19402 D61 -0.95405 0.00070 0.00106 -0.00087 0.00019 -0.95386 D62 -2.80203 0.00042 0.00117 -0.00264 -0.00147 -2.80350 D63 2.40260 0.00059 0.00014 -0.00332 -0.00317 2.39943 D64 -1.67829 0.00195 0.00360 -0.01191 -0.00829 -1.68659 D65 0.03702 -0.00086 0.00244 -0.01064 -0.00819 0.02883 D66 2.74566 0.00062 -0.00144 0.00480 0.00338 2.74904 D67 1.85879 0.00171 0.00703 -0.00463 0.00240 1.86119 D68 -2.70908 -0.00110 0.00587 -0.00336 0.00250 -2.70658 D69 -0.00045 0.00038 0.00199 0.01208 0.01408 0.01363 D70 1.90214 -0.00135 -0.00146 0.00350 0.00204 1.90418 D71 1.36891 -0.00082 -0.00200 0.00470 0.00270 1.37161 D72 -1.68440 -0.00093 -0.00479 -0.00532 -0.01012 -1.69452 D73 -2.21763 -0.00040 -0.00533 -0.00412 -0.00946 -2.22709 D74 -0.00397 -0.00013 0.00101 -0.01053 -0.00952 -0.01349 D75 3.11025 0.00034 0.00608 -0.00514 0.00093 3.11118 D76 -2.77883 -0.00048 0.00325 -0.00216 0.00113 -2.77771 D77 0.33539 -0.00001 0.00833 0.00323 0.01157 0.34696 D78 -1.35667 0.00143 0.00022 0.00021 0.00043 -1.35624 D79 2.26937 -0.00010 0.00473 -0.01740 -0.01269 2.25668 D80 -1.94829 -0.00040 -0.00618 -0.00341 -0.00959 -1.95787 D81 1.18682 0.00014 0.00128 0.03043 0.03170 1.21852 D82 0.00473 -0.00051 -0.00438 -0.00988 -0.01426 -0.00953 D83 3.13983 0.00003 0.00308 0.02396 0.02703 -3.11632 D84 2.74919 0.00081 -0.00854 0.00566 -0.00286 2.74633 D85 -0.39889 0.00135 -0.00108 0.03950 0.03843 -0.36046 D86 0.00691 -0.00019 -0.00376 0.00425 0.00049 0.00740 D87 -3.11304 -0.00056 -0.00777 0.00000 -0.00776 -3.12080 D88 -0.00719 0.00043 0.00499 0.00322 0.00820 0.00101 D89 3.13954 -0.00001 -0.00092 -0.02358 -0.02449 3.11505 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.019580 0.001800 NO RMS Displacement 0.004139 0.001200 NO Predicted change in Energy=-5.813475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021868 -0.165904 -0.044922 2 1 0 -0.036848 -0.152552 1.055805 3 6 0 1.168216 -0.220905 -0.739943 4 1 0 2.127696 -0.247511 -0.198010 5 6 0 1.205557 -0.682820 -2.155354 6 1 0 2.073770 -0.213353 -2.690731 7 1 0 1.404322 -1.790982 -2.140821 8 6 0 -1.208091 0.094553 -0.761255 9 1 0 -2.138589 0.306638 -0.212849 10 6 0 -1.123997 0.283650 -2.126304 11 1 0 -1.991210 0.666275 -2.689067 12 6 0 -0.080234 -0.415935 -2.925108 13 1 0 0.146838 0.166505 -3.857963 14 1 0 -0.519477 -1.396191 -3.262493 15 6 0 0.014800 2.162447 -2.011059 16 6 0 1.172425 1.913078 -1.274806 17 1 0 -0.081413 2.193123 -3.098078 18 6 0 -0.915392 2.922505 -1.130632 19 1 0 2.179452 1.731516 -1.655908 20 6 0 0.967540 2.499591 0.080830 21 8 0 -0.305823 3.101328 0.127806 22 8 0 -2.026136 3.408662 -1.268230 23 8 0 1.646846 2.589357 1.090494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100910 0.000000 3 C 1.379267 2.163691 0.000000 4 H 2.156553 2.503262 1.102271 0.000000 5 C 2.495535 3.483718 1.489345 2.207041 0.000000 6 H 3.375537 4.300574 2.150735 2.493538 1.122863 7 H 3.011261 3.870380 2.117392 2.584586 1.125941 8 C 1.409999 2.175909 2.397248 3.400254 2.893703 9 H 2.175317 2.497530 3.389851 4.302150 3.991950 10 C 2.397695 3.390868 2.725952 3.817586 2.522247 11 H 3.400344 4.302799 3.816824 4.899568 3.510588 12 C 2.891608 3.989852 2.524205 3.512889 1.522173 13 H 3.831219 4.927540 3.303839 4.182160 2.177411 14 H 3.480515 4.519653 3.254668 4.209281 2.170345 15 C 3.047664 3.842856 2.937085 3.682306 3.087760 16 C 2.694646 3.340796 2.199996 2.596186 2.741377 17 H 3.858798 4.770632 3.598599 4.387170 3.288779 18 C 3.393439 3.874058 3.791450 4.492124 4.306605 19 H 3.322843 3.976818 2.381920 2.458596 2.650836 20 C 2.845981 2.998873 2.848691 2.995044 3.896782 21 O 3.284094 3.394299 3.736711 4.152457 4.670852 22 O 4.276810 4.694748 4.863819 5.636249 5.288767 23 O 3.415441 3.217778 3.387795 3.152662 4.630054 6 7 8 9 10 6 H 0.000000 7 H 1.799855 0.000000 8 C 3.819462 3.504732 0.000000 9 H 4.914698 4.546351 1.100707 0.000000 10 C 3.285012 3.270583 1.380648 2.165926 0.000000 11 H 4.159064 4.227095 2.157916 2.506534 1.102344 12 C 2.176168 2.170200 2.492974 3.480702 1.488942 13 H 2.284686 2.891643 3.380918 4.304610 2.151136 14 H 2.907052 2.261640 2.992105 3.849867 2.116184 15 C 3.216478 4.192519 2.708073 3.363728 2.200004 16 C 2.709054 3.811014 3.039346 3.830302 2.941707 17 H 3.256052 4.358538 3.336787 4.014393 2.382732 18 C 4.604628 5.349628 2.866955 3.030066 2.828151 19 H 2.205570 3.639225 3.867234 4.770553 3.637356 20 C 4.033033 4.851343 3.350625 3.813572 3.762494 21 O 4.959205 5.657381 3.262701 3.359370 3.699963 22 O 5.652586 6.290132 3.451021 3.278571 3.363903 23 O 4.726003 5.448631 4.219441 4.608582 4.831319 11 12 13 14 15 11 H 0.000000 12 C 2.208783 0.000000 13 H 2.487436 1.122950 0.000000 14 H 2.597803 1.125906 1.800160 0.000000 15 C 2.592741 2.737257 2.722549 3.809914 0.000000 16 C 3.682830 3.117204 3.282537 4.214818 1.394399 17 H 2.479089 2.614786 2.176397 3.619684 1.091701 18 C 2.945621 3.881085 4.020225 4.832465 1.489328 19 H 4.426802 3.365798 3.380802 4.432593 2.235520 20 C 4.448323 4.316687 4.650906 5.344730 2.323225 21 O 4.087149 4.662866 4.970356 5.636262 2.357761 22 O 3.088800 4.599927 4.684028 5.416061 2.504050 23 O 5.587376 5.304681 5.710294 6.286973 3.530645 16 17 18 19 20 16 C 0.000000 17 H 2.230439 0.000000 18 C 2.323512 2.257956 0.000000 19 H 1.091929 2.721111 3.357444 0.000000 20 C 1.491215 3.361500 2.278581 2.252760 0.000000 21 O 2.358913 3.358798 1.409687 3.351807 1.409166 22 O 3.530950 2.933910 1.220260 4.544237 3.407121 23 O 2.505408 4.548408 3.407264 2.926138 1.220219 21 22 23 21 O 0.000000 22 O 2.236705 0.000000 23 O 2.236470 4.441355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.827520 -0.741108 1.406330 2 1 0 -0.295588 -1.310288 2.184201 3 6 0 -1.331422 -1.367226 0.285421 4 1 0 -1.202796 -2.453616 0.150461 5 6 0 -2.406720 -0.731974 -0.525960 6 1 0 -2.341572 -1.080118 -1.591499 7 1 0 -3.391418 -1.107709 -0.129809 8 6 0 -0.809158 0.668398 1.438797 9 1 0 -0.264801 1.186357 2.243129 10 6 0 -1.295849 1.357819 0.346086 11 1 0 -1.132566 2.444304 0.256357 12 6 0 -2.397169 0.789448 -0.479141 13 1 0 -2.351291 1.203489 -1.521964 14 1 0 -3.366934 1.151876 -0.036575 15 6 0 0.280457 0.699424 -1.040201 16 6 0 0.284270 -0.694949 -1.047832 17 1 0 -0.194487 1.361430 -1.766828 18 6 0 1.460933 1.141616 -0.247080 19 1 0 -0.162788 -1.359396 -1.790096 20 6 0 1.458540 -1.136958 -0.241954 21 8 0 2.144710 0.002341 0.223790 22 8 0 1.941426 2.223052 0.050675 23 8 0 1.939623 -2.218301 0.055015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577448 0.8628252 0.6527399 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0192866639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523288703827E-01 A.U. after 13 cycles Convg = 0.5462D-08 -V/T = 0.9989 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 -0.000310471 -0.000103377 0.000537770 2 1 -0.000033283 -0.000099073 0.000030631 3 6 0.000299467 -0.011318616 0.002496437 4 1 0.000206136 0.000300758 0.000066890 5 6 0.000488634 0.000439698 -0.000361645 6 1 0.000080663 -0.000164591 0.000006473 7 1 -0.000171423 -0.000229157 -0.000006892 8 6 -0.000371489 0.000308050 -0.000786631 9 1 -0.000073062 0.000184816 -0.000089875 10 6 -0.006432094 -0.010374797 0.000533104 11 1 0.000007510 0.000182500 -0.000067927 12 6 0.000377474 0.000535556 -0.000430849 13 1 0.000045730 -0.000363483 -0.000026904 14 1 -0.000009925 -0.000319561 0.000015581 15 6 0.006592341 0.009084385 0.000382699 16 6 -0.000219035 0.010343386 -0.001889075 17 1 -0.000219535 0.000744031 -0.000249659 18 6 -0.000430267 0.000106048 0.000412057 19 1 -0.000046188 -0.000369115 -0.000386504 20 6 0.000767687 0.001911698 -0.000668155 21 8 -0.000338249 -0.000166434 0.000298713 22 8 0.000196609 -0.000092093 0.000098355 23 8 -0.000407232 -0.000540629 0.000085406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318616 RMS 0.002772104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007277527 RMS 0.000992639 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.76D-05 DEPred=-5.81D-05 R= 4.75D-01 Trust test= 4.75D-01 RLast= 7.88D-02 DXMaxT set to 1.76D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00845 0.00943 0.01151 0.01288 0.01865 Eigenvalues --- 0.01899 0.02126 0.02167 0.02339 0.02431 Eigenvalues --- 0.02594 0.03292 0.03411 0.03573 0.04021 Eigenvalues --- 0.04301 0.04784 0.04990 0.05250 0.05456 Eigenvalues --- 0.06487 0.06761 0.06978 0.07558 0.08346 Eigenvalues --- 0.09076 0.10066 0.11116 0.11335 0.12525 Eigenvalues --- 0.14790 0.15497 0.15797 0.16700 0.16968 Eigenvalues --- 0.23963 0.24982 0.25123 0.25974 0.27666 Eigenvalues --- 0.27896 0.30559 0.30939 0.31150 0.31211 Eigenvalues --- 0.31588 0.31934 0.33174 0.33456 0.33738 Eigenvalues --- 0.33750 0.34285 0.35113 0.38585 0.42862 Eigenvalues --- 0.43138 0.46145 0.51717 0.61647 0.95322 Eigenvalues --- 1.015341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.72063474D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63309 0.31293 0.05397 Iteration 1 RMS(Cart)= 0.00303833 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08042 0.00003 0.00013 -0.00011 0.00002 2.08044 R2 2.60644 0.00114 0.00035 0.00072 0.00107 2.60751 R3 2.66451 0.00133 0.00059 0.00043 0.00101 2.66552 R4 2.08299 0.00021 0.00039 -0.00005 0.00034 2.08333 R5 2.81445 -0.00008 0.00124 -0.00101 0.00023 2.81468 R6 4.15739 0.00728 0.00000 0.00000 0.00000 4.15739 R7 4.50118 0.00270 0.00035 -0.00176 -0.00142 4.49976 R8 2.12190 -0.00001 0.00021 -0.00040 -0.00019 2.12172 R9 2.12772 0.00020 0.00021 0.00018 0.00039 2.12811 R10 2.87649 0.00055 0.00033 0.00009 0.00042 2.87691 R11 5.00935 0.00120 0.00246 -0.00787 -0.00542 5.00393 R12 2.08004 0.00005 0.00010 0.00006 0.00016 2.08019 R13 2.60905 -0.00021 -0.00082 -0.00014 -0.00097 2.60808 R14 2.08313 0.00009 0.00016 0.00011 0.00027 2.08340 R15 2.81369 0.00001 0.00088 0.00018 0.00107 2.81476 R16 4.15740 0.00709 0.00000 0.00000 0.00000 4.15740 R17 4.50271 0.00292 -0.00366 -0.00147 -0.00514 4.49757 R18 2.12207 -0.00016 -0.00002 -0.00042 -0.00044 2.12163 R19 2.12765 0.00028 0.00011 0.00061 0.00072 2.12838 R20 4.94123 0.00166 -0.00419 0.00416 -0.00003 4.94120 R21 2.63503 -0.00115 -0.00053 0.00052 -0.00002 2.63501 R22 2.06302 -0.00026 0.00054 -0.00014 0.00040 2.06341 R23 2.81442 0.00056 0.00041 0.00075 0.00117 2.81559 R24 2.06345 -0.00072 0.00026 0.00016 0.00042 2.06387 R25 2.81799 0.00032 0.00030 0.00000 0.00029 2.81828 R26 2.66392 -0.00029 -0.00018 0.00000 -0.00017 2.66375 R27 2.30596 -0.00023 -0.00020 0.00004 -0.00016 2.30580 R28 2.66294 -0.00004 -0.00035 0.00039 0.00005 2.66298 R29 2.30588 -0.00020 -0.00016 0.00001 -0.00016 2.30572 A1 2.11303 0.00008 -0.00024 0.00037 0.00013 2.11316 A2 2.08779 0.00004 0.00020 -0.00052 -0.00033 2.08746 A3 2.06833 -0.00011 0.00022 -0.00003 0.00020 2.06853 A4 2.09934 0.00031 -0.00024 0.00036 0.00011 2.09946 A5 2.10935 -0.00023 0.00072 -0.00050 0.00022 2.10957 A6 1.65638 0.00031 -0.00301 0.00237 -0.00064 1.65574 A7 2.12634 -0.00017 -0.00302 0.00292 -0.00010 2.12624 A8 2.02410 0.00001 -0.00012 0.00029 0.00018 2.02428 A9 1.71255 -0.00022 0.00149 -0.00266 -0.00117 1.71138 A10 1.40940 0.00034 0.00135 -0.00097 0.00039 1.40978 A11 1.64059 -0.00038 0.00060 -0.00031 0.00028 1.64087 A12 1.92074 0.00010 -0.00037 0.00119 0.00082 1.92155 A13 1.87277 -0.00048 0.00097 -0.00191 -0.00094 1.87183 A14 1.98781 0.00017 -0.00009 -0.00001 -0.00010 1.98771 A15 1.85579 0.00008 0.00087 -0.00116 -0.00028 1.85551 A16 1.91635 0.00011 -0.00030 0.00154 0.00124 1.91759 A17 0.95815 -0.00014 0.00006 0.00098 0.00105 0.95920 A18 1.90520 -0.00001 -0.00098 0.00016 -0.00082 1.90438 A19 2.54832 0.00032 0.00119 0.00044 0.00163 2.54995 A20 1.81927 -0.00033 -0.00018 -0.00050 -0.00068 1.81860 A21 2.08710 0.00008 0.00034 0.00013 0.00048 2.08758 A22 2.06730 0.00016 0.00021 -0.00034 -0.00013 2.06717 A23 2.11496 -0.00024 -0.00065 0.00015 -0.00050 2.11446 A24 2.09945 0.00009 -0.00011 -0.00003 -0.00014 2.09931 A25 2.10456 -0.00005 0.00077 0.00014 0.00091 2.10547 A26 2.14081 -0.00024 -0.00108 -0.00118 -0.00226 2.13854 A27 2.02716 0.00005 -0.00035 0.00033 -0.00002 2.02714 A28 1.42817 0.00028 0.00066 -0.00202 -0.00137 1.42680 A29 1.98584 0.00036 0.00016 0.00006 0.00022 1.98606 A30 1.91795 0.00007 -0.00049 0.00094 0.00045 1.91840 A31 1.90543 -0.00004 -0.00059 -0.00051 -0.00110 1.90433 A32 1.78112 -0.00016 0.00007 0.00080 0.00087 1.78199 A33 1.92168 0.00016 0.00036 0.00100 0.00135 1.92303 A34 1.87167 -0.00064 0.00068 -0.00143 -0.00075 1.87092 A35 1.85619 0.00005 -0.00012 -0.00016 -0.00027 1.85591 A36 0.96137 0.00001 0.00027 0.00326 0.00353 0.96490 A37 2.58438 0.00021 0.00041 0.00049 0.00090 2.58528 A38 2.21923 0.00015 0.00145 -0.00064 0.00081 2.22003 A39 1.87302 0.00025 0.00012 -0.00037 -0.00026 1.87276 A40 2.11676 -0.00019 -0.00034 -0.00003 -0.00035 2.11641 A41 1.87575 -0.00047 0.00026 -0.00155 -0.00128 1.87447 A42 1.73172 0.00173 0.00492 0.00076 0.00567 1.73739 A43 2.22824 0.00018 -0.00164 0.00029 -0.00134 2.22690 A44 1.87088 -0.00026 -0.00032 0.00012 -0.00019 1.87069 A45 2.10528 0.00048 -0.00016 0.00041 0.00027 2.10555 A46 1.17011 0.00219 0.00156 0.00064 0.00221 1.17232 A47 1.47671 0.00173 0.00199 -0.00118 0.00081 1.47752 A48 1.89905 0.00004 0.00010 0.00027 0.00038 1.89943 A49 2.35347 0.00006 0.00012 -0.00011 0.00001 2.35349 A50 2.03055 -0.00010 -0.00027 -0.00015 -0.00042 2.03014 A51 1.44887 0.00217 -0.00013 0.00297 0.00284 1.45171 A52 1.89907 0.00038 0.00045 0.00020 0.00066 1.89973 A53 2.35274 -0.00010 -0.00011 0.00016 0.00010 2.35284 A54 2.03092 -0.00027 -0.00019 -0.00031 -0.00045 2.03047 A55 1.88264 -0.00041 -0.00032 -0.00019 -0.00052 1.88212 D1 -0.00520 0.00004 0.00061 -0.00185 -0.00124 -0.00644 D2 2.78722 0.00034 0.00180 -0.00126 0.00054 2.78776 D3 -1.79198 0.00004 0.00076 -0.00025 0.00051 -1.79147 D4 -1.71997 -0.00052 0.00100 -0.00277 -0.00178 -1.72174 D5 2.95642 0.00008 0.00180 -0.00304 -0.00125 2.95518 D6 -0.53434 0.00038 0.00299 -0.00245 0.00053 -0.53381 D7 1.16965 0.00008 0.00195 -0.00145 0.00050 1.17015 D8 1.24166 -0.00048 0.00218 -0.00397 -0.00178 1.23988 D9 -0.00233 0.00004 0.00073 0.00126 0.00199 -0.00035 D10 2.96353 0.00004 0.00007 0.00090 0.00097 2.96450 D11 -2.96663 0.00000 -0.00040 0.00234 0.00195 -2.96468 D12 -0.00076 -0.00001 -0.00105 0.00198 0.00093 0.00017 D13 2.66055 0.00006 -0.00334 0.00469 0.00135 2.66189 D14 -1.61049 -0.00006 -0.00197 0.00288 0.00091 -1.60958 D15 0.50013 -0.00030 -0.00258 0.00173 -0.00085 0.49928 D16 -0.81589 0.00041 -0.00224 0.00527 0.00303 -0.81286 D17 1.19626 0.00029 -0.00087 0.00347 0.00260 1.19886 D18 -2.97631 0.00005 -0.00148 0.00232 0.00084 -2.97547 D19 0.94769 -0.00004 -0.00028 0.00217 0.00189 0.94958 D20 2.95984 -0.00016 0.00109 0.00037 0.00146 2.96129 D21 -1.21273 -0.00039 0.00048 -0.00078 -0.00030 -1.21303 D22 -1.03761 0.00039 -0.00233 0.00476 0.00243 -1.03518 D23 0.90688 0.00067 -0.00060 0.00474 0.00412 0.91100 D24 3.12382 0.00005 -0.00169 0.00437 0.00268 3.12650 D25 -1.21488 0.00032 0.00004 0.00434 0.00437 -1.21051 D26 1.08242 0.00014 -0.00192 0.00453 0.00261 1.08503 D27 3.02690 0.00042 -0.00019 0.00451 0.00430 3.03121 D28 0.02175 -0.00012 0.00025 -0.00078 -0.00053 0.02122 D29 2.18557 0.00041 0.00045 0.00132 0.00177 2.18734 D30 -2.06813 0.00049 -0.00030 0.00136 0.00106 -2.06707 D31 1.19138 0.00044 0.00015 -0.00240 -0.00225 1.18913 D32 -2.14104 -0.00047 0.00104 -0.00354 -0.00249 -2.14353 D33 0.02278 0.00006 0.00125 -0.00144 -0.00019 0.02259 D34 2.05227 0.00014 0.00050 -0.00140 -0.00090 2.05137 D35 -0.97141 0.00009 0.00095 -0.00516 -0.00421 -0.97562 D36 2.11417 -0.00062 0.00073 -0.00311 -0.00238 2.11179 D37 -2.00520 -0.00009 0.00093 -0.00102 -0.00008 -2.00529 D38 0.02429 -0.00002 0.00018 -0.00097 -0.00079 0.02349 D39 -2.99939 -0.00006 0.00063 -0.00474 -0.00410 -3.00349 D40 -1.13971 -0.00069 0.00104 -0.00251 -0.00147 -1.14118 D41 1.02410 -0.00016 0.00125 -0.00042 0.00083 1.02493 D42 3.05359 -0.00008 0.00050 -0.00037 0.00012 3.05371 D43 0.02992 -0.00013 0.00095 -0.00414 -0.00319 0.02673 D44 2.71729 -0.00013 -0.00025 0.00568 0.00542 2.72271 D45 -2.43702 -0.00068 0.00014 0.00428 0.00442 -2.43260 D46 0.89504 -0.00048 0.00000 0.00337 0.00337 0.89841 D47 -2.94815 -0.00009 -0.00017 0.00046 0.00029 -2.94786 D48 0.54739 -0.00042 -0.00115 -0.00104 -0.00219 0.54520 D49 -1.19751 0.00020 -0.00011 -0.00320 -0.00331 -1.20082 D50 0.01479 -0.00006 -0.00073 0.00009 -0.00064 0.01415 D51 -2.77285 -0.00039 -0.00172 -0.00141 -0.00312 -2.77597 D52 1.76543 0.00023 -0.00067 -0.00357 -0.00424 1.76119 D53 -0.53508 0.00034 0.00146 0.00027 0.00172 -0.53336 D54 -2.69687 -0.00015 0.00171 -0.00180 -0.00009 -2.69697 D55 1.57382 0.00007 0.00129 -0.00134 -0.00005 1.57377 D56 2.94644 0.00002 0.00047 -0.00111 -0.00063 2.94581 D57 0.78464 -0.00046 0.00073 -0.00317 -0.00244 0.78220 D58 -1.22785 -0.00025 0.00031 -0.00271 -0.00241 -1.23026 D59 0.08433 -0.00027 -0.00021 0.00464 0.00443 0.08875 D60 2.19402 -0.00003 -0.00014 0.00301 0.00287 2.19689 D61 -0.95386 0.00066 0.00019 0.00337 0.00357 -0.95029 D62 -2.80350 0.00046 0.00082 0.00268 0.00351 -2.79999 D63 2.39943 0.00065 0.00120 -0.00325 -0.00205 2.39737 D64 -1.68659 0.00190 0.00392 -0.00484 -0.00093 -1.68751 D65 0.02883 -0.00086 0.00360 -0.00728 -0.00367 0.02516 D66 2.74904 0.00025 -0.00159 -0.00511 -0.00671 2.74233 D67 1.86119 0.00138 0.00084 -0.00214 -0.00131 1.85988 D68 -2.70658 -0.00138 0.00052 -0.00458 -0.00405 -2.71063 D69 0.01363 -0.00027 -0.00468 -0.00241 -0.00709 0.00655 D70 1.90418 -0.00113 -0.00111 0.00120 0.00010 1.90428 D71 1.37161 -0.00082 -0.00148 0.00044 -0.00103 1.37058 D72 -1.69452 -0.00045 0.00254 -0.00194 0.00059 -1.69393 D73 -2.22709 -0.00014 0.00217 -0.00270 -0.00054 -2.22763 D74 -0.01349 0.00024 0.00374 0.00081 0.00455 -0.00893 D75 3.11118 0.00026 0.00115 0.00158 0.00273 3.11391 D76 -2.77771 -0.00033 0.00038 0.00349 0.00388 -2.77383 D77 0.34696 -0.00031 -0.00221 0.00426 0.00205 0.34901 D78 -1.35624 0.00153 -0.00010 0.00193 0.00182 -1.35442 D79 2.25668 0.00046 0.00581 -0.00043 0.00538 2.26207 D80 -1.95787 0.00010 0.00201 0.00459 0.00660 -1.95127 D81 1.21852 -0.00061 -0.01132 0.00280 -0.00852 1.21000 D82 -0.00953 0.00021 0.00416 0.00325 0.00741 -0.00213 D83 -3.11632 -0.00050 -0.00917 0.00146 -0.00771 -3.12404 D84 2.74633 0.00115 -0.00104 0.00520 0.00417 2.75050 D85 -0.36046 0.00044 -0.01436 0.00341 -0.01095 -0.37141 D86 0.00740 -0.00011 -0.00110 0.00124 0.00013 0.00753 D87 -3.12080 -0.00013 0.00095 0.00063 0.00158 -3.11922 D88 0.00101 -0.00006 -0.00179 -0.00272 -0.00451 -0.00349 D89 3.11505 0.00051 0.00876 -0.00129 0.00747 3.12252 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.015191 0.001800 NO RMS Displacement 0.003039 0.001200 NO Predicted change in Energy=-2.238042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024054 -0.165569 -0.046084 2 1 0 -0.040494 -0.151803 1.054628 3 6 0 1.167327 -0.221401 -0.739940 4 1 0 2.126405 -0.247089 -0.196885 5 6 0 1.206390 -0.683194 -2.155472 6 1 0 2.076193 -0.215814 -2.689885 7 1 0 1.403495 -1.791847 -2.139706 8 6 0 -1.209891 0.095273 -0.763966 9 1 0 -2.140763 0.309840 -0.216992 10 6 0 -1.124344 0.282681 -2.128641 11 1 0 -1.990765 0.665796 -2.692569 12 6 0 -0.078788 -0.416299 -2.926683 13 1 0 0.148916 0.164586 -3.860075 14 1 0 -0.517357 -1.397558 -3.263303 15 6 0 0.013681 2.161636 -2.008464 16 6 0 1.172510 1.912796 -1.273949 17 1 0 -0.084937 2.193010 -3.095460 18 6 0 -0.916236 2.920316 -1.125512 19 1 0 2.178263 1.729234 -1.658090 20 6 0 0.972458 2.506823 0.079302 21 8 0 -0.302940 3.103963 0.130313 22 8 0 -2.028528 3.403536 -1.260191 23 8 0 1.651841 2.594159 1.089026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100920 0.000000 3 C 1.379834 2.164289 0.000000 4 H 2.157281 2.504159 1.102451 0.000000 5 C 2.496287 3.484514 1.489467 2.207415 0.000000 6 H 3.376869 4.301841 2.151361 2.493701 1.122763 7 H 3.010968 3.870222 2.116937 2.585233 1.126149 8 C 1.410533 2.176194 2.398338 3.401420 2.894946 9 H 2.176162 2.498252 3.391040 4.303405 3.993401 10 C 2.397626 3.390680 2.726599 3.818338 2.523084 11 H 3.400442 4.302733 3.817516 4.900295 3.511417 12 C 2.892008 3.990270 2.524407 3.513304 1.522393 13 H 3.832160 4.928517 3.304753 4.183169 2.177763 14 H 3.480178 4.519273 3.254054 4.209034 2.170001 15 C 3.044379 3.838941 2.935800 3.680677 3.088240 16 C 2.694257 3.340092 2.199998 2.595205 2.741787 17 H 3.855554 4.766902 3.598058 4.387010 3.289932 18 C 3.388782 3.867538 3.789497 4.489150 4.307162 19 H 3.322505 3.977438 2.381170 2.458386 2.647968 20 C 2.854898 3.007595 2.855230 2.998651 3.901942 21 O 3.286143 3.394591 3.738592 4.151907 4.673912 22 O 4.269717 4.685200 4.860485 5.632153 5.288438 23 O 3.422455 3.225753 3.392233 3.154595 4.633167 6 7 8 9 10 6 H 0.000000 7 H 1.799750 0.000000 8 C 3.821555 3.504807 0.000000 9 H 4.916729 4.547052 1.100792 0.000000 10 C 3.287389 3.270131 1.380137 2.165236 0.000000 11 H 4.161417 4.226899 2.157492 2.505531 1.102488 12 C 2.177202 2.169938 2.493681 3.481586 1.489506 13 H 2.286580 2.891586 3.381871 4.305320 2.152441 14 H 2.907202 2.260002 2.992463 3.851060 2.116386 15 C 3.220336 4.192713 2.704766 3.358593 2.200004 16 C 2.711549 3.811466 3.039622 3.829413 2.943350 17 H 3.261504 4.359815 3.331949 4.007285 2.380014 18 C 4.608384 5.349226 2.863182 3.023154 2.829610 19 H 2.204140 3.637339 3.866377 4.769216 3.636089 20 C 4.037249 4.856784 3.359958 3.821867 3.770729 21 O 4.963337 5.659847 3.267187 3.362341 3.706375 22 O 5.656187 6.288428 3.443981 3.266774 3.363256 23 O 4.728233 5.451920 4.226999 4.616020 4.837718 11 12 13 14 15 11 H 0.000000 12 C 2.209388 0.000000 13 H 2.488478 1.122719 0.000000 14 H 2.598865 1.126288 1.800097 0.000000 15 C 2.592941 2.738143 2.726713 3.811100 0.000000 16 C 3.684264 3.118005 3.285123 4.215640 1.394388 17 H 2.475255 2.614769 2.180328 3.620406 1.091912 18 C 2.948413 3.883108 4.025721 4.834592 1.489947 19 H 4.425138 3.362576 3.378626 4.429436 2.234983 20 C 4.455709 4.322696 4.656500 5.351331 2.323182 21 O 4.094151 4.667731 4.976677 5.641480 2.358515 22 O 3.090040 4.601066 4.689505 5.417249 2.504564 23 O 5.593534 5.308846 5.714474 6.291422 3.530594 16 17 18 19 20 16 C 0.000000 17 H 2.231052 0.000000 18 C 2.323787 2.258479 0.000000 19 H 1.092153 2.720881 3.358308 0.000000 20 C 1.491368 3.360904 2.278095 2.253251 0.000000 21 O 2.359615 3.359014 1.409594 3.353301 1.409191 22 O 3.531166 2.934473 1.220177 4.545183 3.406501 23 O 2.505528 4.548323 3.406696 2.927774 1.220137 21 22 23 21 O 0.000000 22 O 2.236269 0.000000 23 O 2.236113 4.440611 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.825268 -0.734727 1.409852 2 1 0 -0.290773 -1.297678 2.190511 3 6 0 -1.327882 -1.368951 0.292230 4 1 0 -1.194500 -2.455571 0.162365 5 6 0 -2.405584 -0.741829 -0.522504 6 1 0 -2.341234 -1.096427 -1.585855 7 1 0 -3.388629 -1.118369 -0.122442 8 6 0 -0.811775 0.675518 1.434948 9 1 0 -0.267251 1.200067 2.235000 10 6 0 -1.302461 1.357116 0.339763 11 1 0 -1.142840 2.443772 0.243964 12 6 0 -2.401558 0.780057 -0.483412 13 1 0 -2.359019 1.189352 -1.528001 14 1 0 -3.372900 1.140124 -0.041404 15 6 0 0.278001 0.695983 -1.040476 16 6 0 0.285721 -0.698377 -1.044410 17 1 0 -0.198398 1.355561 -1.768674 18 6 0 1.457302 1.143392 -0.247370 19 1 0 -0.162541 -1.365039 -1.784289 20 6 0 1.466586 -1.134683 -0.244802 21 8 0 2.147420 0.007426 0.221965 22 8 0 1.933458 2.226777 0.049924 23 8 0 1.949071 -2.213800 0.057601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581787 0.8618493 0.6521132 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9467371639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523580746166E-01 A.U. after 13 cycles Convg = 0.4411D-08 -V/T = 0.9989 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 -0.000040215 -0.000136284 0.000021927 2 1 0.000000770 -0.000089203 -0.000028313 3 6 -0.000345195 -0.011088959 0.002867591 4 1 0.000049549 0.000231117 0.000018847 5 6 0.000223641 0.000278255 -0.000129597 6 1 0.000007272 -0.000076051 -0.000000124 7 1 -0.000142438 -0.000151269 -0.000037900 8 6 0.000153101 0.000122057 -0.000213636 9 1 0.000003651 0.000092845 -0.000042399 10 6 -0.006060658 -0.010368400 -0.000208940 11 1 0.000087193 0.000102018 -0.000064302 12 6 0.000098732 0.000288415 -0.000059305 13 1 0.000021322 -0.000202961 0.000010725 14 1 0.000033107 -0.000123171 0.000035401 15 6 0.006232709 0.009271080 0.000586150 16 6 0.000005852 0.011123077 -0.002280081 17 1 -0.000182449 0.000706000 -0.000088124 18 6 -0.000020139 0.000263341 0.000065763 19 1 -0.000131751 -0.000304596 -0.000265047 20 6 0.000119094 0.000272588 -0.000175982 21 8 -0.000035625 -0.000026964 -0.000047874 22 8 -0.000031776 -0.000106876 0.000024067 23 8 -0.000045747 -0.000076058 0.000011154 ------------------------------------------------------------------- Cartesian Forces: Max 0.011123077 RMS 0.002774476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007296964 RMS 0.000978486 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.92D-05 DEPred=-2.24D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 3.43D-02 DXNew= 2.9538D+00 1.0289D-01 Trust test= 1.30D+00 RLast= 3.43D-02 DXMaxT set to 1.76D+00 ITU= 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00760 0.00930 0.01115 0.01270 0.01546 Eigenvalues --- 0.01981 0.02031 0.02177 0.02372 0.02415 Eigenvalues --- 0.02487 0.03226 0.03465 0.03552 0.03887 Eigenvalues --- 0.04221 0.04791 0.04977 0.05159 0.05263 Eigenvalues --- 0.06430 0.06685 0.06986 0.07491 0.08368 Eigenvalues --- 0.09076 0.10179 0.11119 0.11292 0.12451 Eigenvalues --- 0.14776 0.15491 0.15793 0.16666 0.17000 Eigenvalues --- 0.24007 0.24985 0.25146 0.25966 0.27849 Eigenvalues --- 0.28074 0.30575 0.30955 0.31122 0.31187 Eigenvalues --- 0.31577 0.31745 0.33196 0.33466 0.33725 Eigenvalues --- 0.33783 0.34547 0.35182 0.38576 0.42836 Eigenvalues --- 0.43310 0.46019 0.54785 0.61285 0.95323 Eigenvalues --- 1.021171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.39822809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96720 -0.66961 -0.27097 -0.02663 Iteration 1 RMS(Cart)= 0.00483928 RMS(Int)= 0.00001487 Iteration 2 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08044 -0.00003 -0.00008 -0.00010 -0.00018 2.08025 R2 2.60751 0.00029 0.00080 -0.00087 -0.00007 2.60744 R3 2.66552 0.00078 0.00053 -0.00097 -0.00044 2.66508 R4 2.08333 0.00005 0.00003 0.00006 0.00009 2.08342 R5 2.81468 -0.00020 -0.00081 0.00088 0.00007 2.81475 R6 4.15739 0.00730 0.00000 0.00000 0.00000 4.15739 R7 4.49976 0.00274 -0.00167 0.00204 0.00037 4.50013 R8 2.12172 -0.00003 -0.00036 0.00002 -0.00035 2.12137 R9 2.12811 0.00012 0.00021 0.00061 0.00081 2.12892 R10 2.87691 0.00032 0.00016 -0.00091 -0.00076 2.87615 R11 5.00393 0.00118 -0.00729 -0.00279 -0.01008 4.99385 R12 2.08019 -0.00001 0.00009 -0.00013 -0.00005 2.08015 R13 2.60808 0.00018 -0.00033 -0.00014 -0.00047 2.60761 R14 2.08340 0.00000 0.00015 -0.00014 0.00001 2.08341 R15 2.81476 -0.00061 0.00035 -0.00049 -0.00014 2.81462 R16 4.15740 0.00703 0.00000 0.00000 0.00000 4.15740 R17 4.49757 0.00294 -0.00235 0.00340 0.00106 4.49863 R18 2.12163 -0.00011 -0.00043 -0.00028 -0.00070 2.12093 R19 2.12838 0.00008 0.00063 0.00002 0.00065 2.12902 R20 4.94120 0.00173 0.00301 0.00907 0.01208 4.95328 R21 2.63501 -0.00118 0.00043 -0.00026 0.00017 2.63518 R22 2.06341 -0.00050 -0.00003 -0.00005 -0.00008 2.06334 R23 2.81559 0.00010 0.00087 -0.00035 0.00052 2.81611 R24 2.06387 -0.00092 0.00028 0.00017 0.00045 2.06432 R25 2.81828 0.00006 0.00008 -0.00086 -0.00078 2.81750 R26 2.66375 -0.00026 -0.00001 -0.00043 -0.00045 2.66329 R27 2.30580 -0.00002 0.00000 -0.00007 -0.00007 2.30573 R28 2.66298 -0.00008 0.00032 -0.00026 0.00007 2.66305 R29 2.30572 -0.00002 -0.00003 -0.00009 -0.00012 2.30561 A1 2.11316 0.00002 0.00031 0.00022 0.00054 2.11369 A2 2.08746 0.00004 -0.00047 0.00063 0.00016 2.08761 A3 2.06853 -0.00005 0.00003 -0.00089 -0.00087 2.06767 A4 2.09946 0.00024 0.00030 -0.00035 -0.00005 2.09941 A5 2.10957 -0.00022 -0.00030 0.00020 -0.00010 2.10947 A6 1.65574 0.00043 0.00160 0.00157 0.00318 1.65892 A7 2.12624 -0.00012 0.00216 0.00164 0.00378 2.13002 A8 2.02428 0.00004 0.00025 0.00049 0.00073 2.02501 A9 1.71138 -0.00022 -0.00226 -0.00208 -0.00434 1.70704 A10 1.40978 0.00036 -0.00064 -0.00056 -0.00119 1.40860 A11 1.64087 -0.00044 -0.00018 -0.00058 -0.00076 1.64011 A12 1.92155 0.00010 0.00105 0.00061 0.00166 1.92321 A13 1.87183 -0.00052 -0.00171 0.00059 -0.00112 1.87071 A14 1.98771 0.00023 -0.00002 -0.00015 -0.00017 1.98754 A15 1.85551 0.00010 -0.00090 0.00011 -0.00079 1.85472 A16 1.91759 0.00006 0.00150 -0.00032 0.00118 1.91877 A17 0.95920 -0.00017 0.00094 -0.00043 0.00052 0.95972 A18 1.90438 0.00002 -0.00007 -0.00083 -0.00089 1.90349 A19 2.54995 0.00030 0.00071 0.00168 0.00241 2.55236 A20 1.81860 -0.00033 -0.00053 -0.00113 -0.00167 1.81692 A21 2.08758 -0.00003 0.00022 -0.00002 0.00021 2.08779 A22 2.06717 0.00019 -0.00029 0.00046 0.00016 2.06733 A23 2.11446 -0.00015 -0.00001 -0.00044 -0.00045 2.11401 A24 2.09931 0.00022 -0.00005 0.00023 0.00018 2.09949 A25 2.10547 -0.00017 0.00034 0.00038 0.00072 2.10619 A26 2.13854 -0.00027 -0.00142 -0.00088 -0.00232 2.13623 A27 2.02714 0.00003 0.00022 -0.00045 -0.00022 2.02691 A28 1.42680 0.00023 -0.00185 -0.00232 -0.00417 1.42263 A29 1.98606 0.00029 0.00010 -0.00050 -0.00041 1.98565 A30 1.91840 0.00013 0.00085 -0.00001 0.00082 1.91922 A31 1.90433 -0.00001 -0.00066 -0.00093 -0.00160 1.90273 A32 1.78199 -0.00016 0.00082 0.00104 0.00184 1.78384 A33 1.92303 0.00012 0.00106 0.00063 0.00169 1.92472 A34 1.87092 -0.00062 -0.00127 0.00060 -0.00067 1.87026 A35 1.85591 0.00006 -0.00016 0.00026 0.00010 1.85601 A36 0.96490 -0.00006 0.00326 0.00126 0.00452 0.96943 A37 2.58528 0.00018 0.00058 0.00018 0.00074 2.58602 A38 2.22003 0.00020 -0.00029 0.00085 0.00057 2.22060 A39 1.87276 0.00033 -0.00037 -0.00009 -0.00047 1.87229 A40 2.11641 -0.00034 -0.00023 -0.00207 -0.00231 2.11409 A41 1.87447 -0.00043 -0.00145 0.00020 -0.00127 1.87320 A42 1.73739 0.00148 0.00185 -0.00043 0.00143 1.73882 A43 2.22690 0.00016 -0.00010 -0.00104 -0.00114 2.22577 A44 1.87069 -0.00015 0.00007 0.00021 0.00028 1.87097 A45 2.10555 0.00044 0.00041 0.00044 0.00082 2.10637 A46 1.17232 0.00216 0.00102 -0.00146 -0.00046 1.17186 A47 1.47752 0.00167 -0.00068 -0.00320 -0.00389 1.47363 A48 1.89943 -0.00011 0.00031 -0.00013 0.00017 1.89960 A49 2.35349 0.00004 -0.00008 -0.00014 -0.00022 2.35327 A50 2.03014 0.00007 -0.00021 0.00028 0.00007 2.03021 A51 1.45171 0.00212 0.00289 0.00088 0.00376 1.45548 A52 1.89973 0.00016 0.00030 -0.00013 0.00014 1.89987 A53 2.35284 -0.00008 0.00017 -0.00003 0.00009 2.35293 A54 2.03047 -0.00008 -0.00030 0.00017 -0.00018 2.03029 A55 1.88212 -0.00023 -0.00026 0.00016 -0.00010 1.88203 D1 -0.00644 0.00008 -0.00167 -0.00267 -0.00433 -0.01077 D2 2.78776 0.00031 -0.00078 -0.00143 -0.00221 2.78555 D3 -1.79147 0.00002 -0.00005 -0.00111 -0.00117 -1.79264 D4 -1.72174 -0.00051 -0.00248 -0.00277 -0.00526 -1.72700 D5 2.95518 0.00013 -0.00257 -0.00285 -0.00542 2.94976 D6 -0.53381 0.00035 -0.00168 -0.00161 -0.00330 -0.53711 D7 1.17015 0.00006 -0.00096 -0.00130 -0.00226 1.16789 D8 1.23988 -0.00046 -0.00338 -0.00295 -0.00635 1.23353 D9 -0.00035 0.00002 0.00143 0.00101 0.00244 0.00209 D10 2.96450 0.00003 0.00090 0.00099 0.00188 2.96638 D11 -2.96468 -0.00002 0.00224 0.00123 0.00347 -2.96122 D12 0.00017 -0.00002 0.00171 0.00121 0.00291 0.00308 D13 2.66189 0.00012 0.00385 0.00138 0.00523 2.66712 D14 -1.60958 0.00000 0.00238 0.00215 0.00452 -1.60505 D15 0.49928 -0.00020 0.00107 0.00143 0.00251 0.50178 D16 -0.81286 0.00038 0.00471 0.00241 0.00712 -0.80573 D17 1.19886 0.00026 0.00324 0.00318 0.00642 1.20528 D18 -2.97547 0.00006 0.00194 0.00246 0.00440 -2.97107 D19 0.94958 -0.00009 0.00212 -0.00014 0.00197 0.95155 D20 2.96129 -0.00020 0.00065 0.00063 0.00127 2.96256 D21 -1.21303 -0.00040 -0.00066 -0.00009 -0.00075 -1.21378 D22 -1.03518 0.00031 0.00412 0.00247 0.00658 -1.02859 D23 0.91100 0.00061 0.00449 0.00259 0.00708 0.91808 D24 3.12650 0.00001 0.00389 0.00287 0.00676 3.13325 D25 -1.21051 0.00031 0.00425 0.00299 0.00725 -1.20326 D26 1.08503 0.00008 0.00401 0.00280 0.00680 1.09183 D27 3.03121 0.00038 0.00438 0.00291 0.00729 3.03850 D28 0.02122 -0.00010 -0.00071 -0.00050 -0.00121 0.02001 D29 2.18734 0.00037 0.00141 -0.00005 0.00135 2.18869 D30 -2.06707 0.00051 0.00131 -0.00029 0.00102 -2.06605 D31 1.18913 0.00048 -0.00231 -0.00170 -0.00402 1.18511 D32 -2.14353 -0.00043 -0.00324 -0.00095 -0.00419 -2.14772 D33 0.02259 0.00004 -0.00111 -0.00051 -0.00162 0.02096 D34 2.05137 0.00018 -0.00122 -0.00074 -0.00196 2.04941 D35 -0.97562 0.00014 -0.00484 -0.00216 -0.00699 -0.98262 D36 2.11179 -0.00060 -0.00296 -0.00043 -0.00339 2.10840 D37 -2.00529 -0.00013 -0.00084 0.00002 -0.00082 -2.00611 D38 0.02349 0.00001 -0.00094 -0.00021 -0.00116 0.02234 D39 -3.00349 -0.00002 -0.00456 -0.00163 -0.00619 -3.00969 D40 -1.14118 -0.00070 -0.00227 -0.00173 -0.00400 -1.14518 D41 1.02493 -0.00022 -0.00015 -0.00129 -0.00143 1.02350 D42 3.05371 -0.00009 -0.00025 -0.00152 -0.00177 3.05194 D43 0.02673 -0.00012 -0.00387 -0.00293 -0.00681 0.01992 D44 2.72271 -0.00020 0.00560 0.00365 0.00925 2.73196 D45 -2.43260 -0.00073 0.00430 0.00057 0.00486 -2.42774 D46 0.89841 -0.00048 0.00334 0.00333 0.00667 0.90508 D47 -2.94786 -0.00007 0.00040 0.00012 0.00053 -2.94733 D48 0.54520 -0.00034 -0.00134 -0.00034 -0.00168 0.54353 D49 -1.20082 0.00022 -0.00320 -0.00353 -0.00672 -1.20754 D50 0.01415 -0.00006 -0.00011 0.00015 0.00004 0.01419 D51 -2.77597 -0.00032 -0.00185 -0.00031 -0.00217 -2.77814 D52 1.76119 0.00024 -0.00372 -0.00351 -0.00721 1.75398 D53 -0.53336 0.00037 0.00065 0.00026 0.00090 -0.53245 D54 -2.69697 -0.00010 -0.00137 0.00016 -0.00120 -2.69817 D55 1.57377 0.00010 -0.00102 -0.00080 -0.00182 1.57195 D56 2.94581 0.00008 -0.00097 -0.00031 -0.00128 2.94452 D57 0.78220 -0.00040 -0.00299 -0.00040 -0.00338 0.77881 D58 -1.23026 -0.00019 -0.00263 -0.00137 -0.00400 -1.23426 D59 0.08875 -0.00043 0.00451 0.00476 0.00927 0.09802 D60 2.19689 -0.00007 0.00294 0.00333 0.00628 2.20317 D61 -0.95029 0.00067 0.00338 0.00266 0.00604 -0.94425 D62 -2.79999 0.00041 0.00282 0.00333 0.00613 -2.79386 D63 2.39737 0.00068 -0.00295 0.00021 -0.00275 2.39463 D64 -1.68751 0.00185 -0.00380 -0.00541 -0.00920 -1.69672 D65 0.02516 -0.00080 -0.00628 -0.00431 -0.01059 0.01457 D66 2.74233 0.00043 -0.00531 -0.00509 -0.01040 2.73193 D67 1.85988 0.00140 -0.00140 -0.00147 -0.00286 1.85702 D68 -2.71063 -0.00125 -0.00388 -0.00037 -0.00425 -2.71488 D69 0.00655 -0.00002 -0.00290 -0.00115 -0.00406 0.00249 D70 1.90428 -0.00128 0.00087 0.00068 0.00154 1.90581 D71 1.37058 -0.00082 0.00004 0.00065 0.00069 1.37127 D72 -1.69393 -0.00061 -0.00186 -0.00322 -0.00509 -1.69903 D73 -2.22763 -0.00015 -0.00269 -0.00325 -0.00594 -2.23356 D74 -0.00893 0.00011 0.00145 0.00198 0.00343 -0.00550 D75 3.11391 0.00026 0.00218 0.00343 0.00561 3.11952 D76 -2.77383 -0.00044 0.00369 0.00485 0.00854 -2.76529 D77 0.34901 -0.00030 0.00442 0.00630 0.01072 0.35973 D78 -1.35442 0.00144 0.00186 -0.00135 0.00052 -1.35390 D79 2.26207 0.00020 0.00086 -0.00035 0.00051 2.26257 D80 -1.95127 -0.00016 0.00428 -0.00014 0.00415 -1.94712 D81 1.21000 -0.00037 0.00104 -0.00058 0.00047 1.21047 D82 -0.00213 -0.00008 0.00345 -0.00003 0.00342 0.00129 D83 -3.12404 -0.00029 0.00021 -0.00047 -0.00026 -3.12429 D84 2.75050 0.00098 0.00421 -0.00118 0.00304 2.75353 D85 -0.37141 0.00077 0.00097 -0.00161 -0.00064 -0.37205 D86 0.00753 -0.00017 0.00073 -0.00198 -0.00126 0.00628 D87 -3.11922 -0.00028 0.00015 -0.00312 -0.00298 -3.12220 D88 -0.00349 0.00015 -0.00252 0.00127 -0.00125 -0.00474 D89 3.12252 0.00032 0.00005 0.00161 0.00166 3.12418 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.024016 0.001800 NO RMS Displacement 0.004842 0.001200 NO Predicted change in Energy=-1.134153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028660 -0.167237 -0.047084 2 1 0 -0.047918 -0.154813 1.053500 3 6 0 1.164162 -0.220458 -0.738593 4 1 0 2.122340 -0.241266 -0.193650 5 6 0 1.206996 -0.683156 -2.153759 6 1 0 2.079143 -0.219146 -2.686898 7 1 0 1.402225 -1.792538 -2.135441 8 6 0 -1.212427 0.094074 -0.767752 9 1 0 -2.144417 0.310025 -0.223283 10 6 0 -1.123761 0.280871 -2.132062 11 1 0 -1.988424 0.664800 -2.698140 12 6 0 -0.075984 -0.416943 -2.928069 13 1 0 0.153138 0.162016 -3.861862 14 1 0 -0.512937 -1.399689 -3.263597 15 6 0 0.010477 2.161722 -2.005910 16 6 0 1.172049 1.912996 -1.275529 17 1 0 -0.091461 2.199019 -3.092373 18 6 0 -0.916295 2.919830 -1.118708 19 1 0 2.175599 1.726424 -1.664632 20 6 0 0.979220 2.511101 0.076520 21 8 0 -0.296606 3.106900 0.133199 22 8 0 -2.031160 3.398620 -1.247483 23 8 0 1.663087 2.599918 1.083009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100823 0.000000 3 C 1.379798 2.164497 0.000000 4 H 2.157258 2.504572 1.102498 0.000000 5 C 2.496217 3.484317 1.489503 2.207974 0.000000 6 H 3.378483 4.303384 2.152460 2.493721 1.122579 7 H 3.008367 3.867093 2.116434 2.587579 1.126578 8 C 1.410302 2.176003 2.397490 3.400400 2.894600 9 H 2.176064 2.498311 3.390229 4.302327 3.993133 10 C 2.397328 3.390438 2.725377 3.816706 2.522350 11 H 3.400156 4.302573 3.816059 4.898144 3.510562 12 C 2.892174 3.990287 2.523960 3.512911 1.521993 13 H 3.833274 4.929665 3.305036 4.182843 2.177740 14 H 3.478422 4.517000 3.252521 4.208469 2.168717 15 C 3.043450 3.837934 2.934598 3.676766 3.089797 16 C 2.697805 3.344927 2.199998 2.591209 2.740897 17 H 3.857059 4.767671 3.601491 4.388452 3.297563 18 C 3.386186 3.863418 3.786053 4.481246 4.308272 19 H 3.325834 3.983883 2.381366 2.457322 2.642634 20 C 2.864367 3.019371 2.856576 2.992531 3.902474 21 O 3.290026 3.398171 3.737000 4.143470 4.674988 22 O 4.262194 4.674896 4.854562 5.622357 5.288467 23 O 3.434569 3.242985 3.394360 3.148508 4.632846 6 7 8 9 10 6 H 0.000000 7 H 1.799412 0.000000 8 C 3.823044 3.502325 0.000000 9 H 4.918118 4.544864 1.100766 0.000000 10 C 3.288838 3.267972 1.379890 2.164723 0.000000 11 H 4.162522 4.225120 2.157382 2.505018 1.102491 12 C 2.177582 2.169244 2.493914 3.481776 1.489432 13 H 2.288083 2.891544 3.382735 4.305801 2.153324 14 H 2.906053 2.257191 2.991631 3.850761 2.116072 15 C 3.226710 4.194033 2.702535 3.354119 2.200003 16 C 2.713082 3.810959 3.041717 3.830886 2.944185 17 H 3.274669 4.367991 3.330349 4.001826 2.380574 18 C 4.613572 5.349364 2.862824 3.020125 2.834437 19 H 2.199903 3.633574 3.866223 4.769299 3.632339 20 C 4.037395 4.857264 3.370183 3.832979 3.778134 21 O 4.965855 5.660145 3.275295 3.371053 3.715109 22 O 5.661691 6.286869 3.438093 3.255953 3.365443 23 O 4.725720 5.451618 4.239476 4.631101 4.845739 11 12 13 14 15 11 H 0.000000 12 C 2.209177 0.000000 13 H 2.488640 1.122346 0.000000 14 H 2.599792 1.126631 1.800139 0.000000 15 C 2.591441 2.739957 2.731983 3.813055 0.000000 16 C 3.683803 3.117225 3.285305 4.214911 1.394478 17 H 2.471380 2.621163 2.191192 3.627349 1.091872 18 C 2.954527 3.887668 4.034120 4.839576 1.490223 19 H 4.419759 3.355580 3.371281 4.422386 2.234660 20 C 4.462564 4.326021 4.659557 5.355110 2.323154 21 O 4.103971 4.673061 4.983485 5.647510 2.358697 22 O 3.095158 4.604954 4.699121 5.421576 2.504678 23 O 5.601366 5.311739 5.716211 6.294833 3.530518 16 17 18 19 20 16 C 0.000000 17 H 2.231409 0.000000 18 C 2.323680 2.257272 0.000000 19 H 1.092393 2.720542 3.358877 0.000000 20 C 1.490956 3.359410 2.277851 2.253587 0.000000 21 O 2.359421 3.357179 1.409354 3.354058 1.409227 22 O 3.531064 2.933445 1.220142 4.546105 3.406327 23 O 2.505132 4.546755 3.406334 2.928344 1.220075 21 22 23 21 O 0.000000 22 O 2.236082 0.000000 23 O 2.235971 4.440335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.825393 -0.724439 1.416293 2 1 0 -0.290308 -1.278794 2.202541 3 6 0 -1.321795 -1.368828 0.301758 4 1 0 -1.179183 -2.455022 0.177876 5 6 0 -2.402240 -0.753784 -0.518594 6 1 0 -2.338548 -1.117508 -1.578704 7 1 0 -3.383410 -1.131438 -0.113796 8 6 0 -0.818097 0.685779 1.429958 9 1 0 -0.275812 1.219370 2.225505 10 6 0 -1.311230 1.356388 0.329414 11 1 0 -1.155937 2.442844 0.224603 12 6 0 -2.405988 0.767961 -0.491358 13 1 0 -2.366294 1.170052 -1.538453 14 1 0 -3.379833 1.124889 -0.051443 15 6 0 0.277317 0.693392 -1.040610 16 6 0 0.287899 -0.701047 -1.040979 17 1 0 -0.195226 1.350636 -1.773355 18 6 0 1.455717 1.144651 -0.247829 19 1 0 -0.162278 -1.369702 -1.778247 20 6 0 1.472088 -1.133139 -0.244774 21 8 0 2.150095 0.011235 0.220666 22 8 0 1.926993 2.229686 0.051076 23 8 0 1.957556 -2.210537 0.058733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584650 0.8607284 0.6515497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8766532055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523743665356E-01 A.U. after 13 cycles Convg = 0.5192D-08 -V/T = 0.9989 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 0.000040279 -0.000003001 0.000078060 2 1 0.000030063 -0.000067285 0.000014143 3 6 0.000076319 -0.010835508 0.002866112 4 1 0.000028027 0.000022383 0.000003858 5 6 0.000427621 -0.000200235 0.000145986 6 1 0.000008468 0.000058163 0.000024206 7 1 -0.000115734 0.000009347 -0.000045501 8 6 -0.000065871 0.000026272 -0.000007569 9 1 -0.000042659 0.000030841 -0.000000778 10 6 -0.005987548 -0.009863577 -0.000714917 11 1 0.000034987 0.000045496 -0.000053207 12 6 -0.000189479 -0.000091254 0.000039078 13 1 0.000003036 0.000025399 -0.000032128 14 1 0.000014845 0.000038445 -0.000036763 15 6 0.006126981 0.009526432 0.000602670 16 6 0.000145046 0.011034735 -0.002718323 17 1 -0.000164655 0.000381738 -0.000162487 18 6 -0.000081662 0.000082089 0.000002073 19 1 -0.000229414 -0.000175653 -0.000144035 20 6 -0.000091551 -0.000184646 0.000079574 21 8 0.000027387 0.000084970 0.000000433 22 8 -0.000089388 0.000015879 -0.000022573 23 8 0.000094902 0.000038971 0.000082089 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034735 RMS 0.002739552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007235660 RMS 0.000965809 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.63D-05 DEPred=-1.13D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 4.95D-02 DXNew= 2.9538D+00 1.4856D-01 Trust test= 1.44D+00 RLast= 4.95D-02 DXMaxT set to 1.76D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00504 0.00894 0.01113 0.01273 0.01450 Eigenvalues --- 0.01979 0.02037 0.02187 0.02373 0.02406 Eigenvalues --- 0.02507 0.03207 0.03428 0.03546 0.03980 Eigenvalues --- 0.04220 0.04784 0.04969 0.05053 0.05272 Eigenvalues --- 0.06395 0.06669 0.07041 0.07474 0.08414 Eigenvalues --- 0.09096 0.10234 0.11199 0.11453 0.12432 Eigenvalues --- 0.14841 0.15520 0.15810 0.16734 0.17013 Eigenvalues --- 0.24162 0.24985 0.25239 0.26186 0.27883 Eigenvalues --- 0.28223 0.30728 0.30978 0.31134 0.31253 Eigenvalues --- 0.31568 0.31725 0.33211 0.33469 0.33718 Eigenvalues --- 0.33801 0.34669 0.35429 0.38654 0.42826 Eigenvalues --- 0.43847 0.46479 0.55539 0.61700 0.95331 Eigenvalues --- 1.023981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.36103412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32844 -0.16294 -0.03655 -0.10633 -0.02261 Iteration 1 RMS(Cart)= 0.00306183 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08025 0.00001 -0.00010 0.00007 -0.00003 2.08022 R2 2.60744 0.00044 0.00002 0.00030 0.00032 2.60776 R3 2.66508 0.00106 -0.00019 0.00051 0.00032 2.66541 R4 2.08342 0.00003 -0.00005 0.00012 0.00006 2.08348 R5 2.81475 -0.00027 -0.00037 0.00032 -0.00005 2.81470 R6 4.15739 0.00724 0.00000 0.00000 0.00000 4.15739 R7 4.50013 0.00269 -0.00023 0.00108 0.00085 4.50098 R8 2.12137 0.00002 -0.00022 0.00013 -0.00009 2.12128 R9 2.12892 -0.00003 0.00026 -0.00010 0.00016 2.12908 R10 2.87615 0.00069 -0.00030 0.00111 0.00080 2.87695 R11 4.99385 0.00121 -0.00506 -0.00158 -0.00664 4.98721 R12 2.08015 0.00004 -0.00003 0.00015 0.00012 2.08027 R13 2.60761 0.00054 -0.00001 0.00033 0.00032 2.60794 R14 2.08341 0.00002 -0.00001 0.00004 0.00003 2.08344 R15 2.81462 -0.00058 -0.00019 0.00014 -0.00004 2.81458 R16 4.15740 0.00692 0.00000 0.00000 0.00000 4.15740 R17 4.49863 0.00287 0.00086 0.00277 0.00364 4.50227 R18 2.12093 0.00004 -0.00029 0.00021 -0.00009 2.12084 R19 2.12902 -0.00003 0.00029 -0.00015 0.00013 2.12916 R20 4.95328 0.00168 0.00551 0.00620 0.01171 4.96499 R21 2.63518 -0.00105 0.00024 0.00014 0.00039 2.63557 R22 2.06334 -0.00046 -0.00015 0.00041 0.00026 2.06360 R23 2.81611 0.00011 0.00020 0.00052 0.00072 2.81684 R24 2.06432 -0.00102 0.00011 -0.00011 0.00001 2.06433 R25 2.81750 0.00020 -0.00032 0.00028 -0.00004 2.81746 R26 2.66329 -0.00011 -0.00011 0.00019 0.00007 2.66337 R27 2.30573 0.00009 0.00002 0.00009 0.00012 2.30585 R28 2.66305 -0.00002 0.00015 0.00018 0.00033 2.66339 R29 2.30561 0.00012 -0.00001 0.00014 0.00014 2.30574 A1 2.11369 -0.00004 0.00028 -0.00027 0.00002 2.11371 A2 2.08761 0.00002 -0.00007 0.00036 0.00029 2.08791 A3 2.06767 0.00003 -0.00033 -0.00003 -0.00037 2.06730 A4 2.09941 0.00027 0.00009 0.00037 0.00047 2.09988 A5 2.10947 -0.00024 -0.00026 -0.00026 -0.00052 2.10895 A6 1.65892 0.00038 0.00204 0.00055 0.00259 1.66151 A7 2.13002 -0.00020 0.00233 0.00055 0.00286 2.13288 A8 2.02501 0.00002 0.00032 0.00002 0.00032 2.02533 A9 1.70704 -0.00012 -0.00216 -0.00057 -0.00273 1.70431 A10 1.40860 0.00042 -0.00082 0.00012 -0.00069 1.40791 A11 1.64011 -0.00045 -0.00042 -0.00040 -0.00083 1.63928 A12 1.92321 0.00004 0.00082 -0.00034 0.00047 1.92368 A13 1.87071 -0.00052 -0.00086 0.00052 -0.00034 1.87036 A14 1.98754 0.00025 -0.00004 -0.00018 -0.00022 1.98731 A15 1.85472 0.00012 -0.00063 0.00039 -0.00024 1.85448 A16 1.91877 0.00004 0.00069 -0.00014 0.00055 1.91932 A17 0.95972 -0.00017 0.00033 -0.00082 -0.00048 0.95924 A18 1.90349 0.00005 -0.00007 -0.00019 -0.00025 1.90324 A19 2.55236 0.00031 0.00062 0.00112 0.00175 2.55411 A20 1.81692 -0.00039 -0.00060 -0.00112 -0.00173 1.81519 A21 2.08779 -0.00002 0.00002 0.00020 0.00022 2.08801 A22 2.06733 0.00012 -0.00004 0.00017 0.00012 2.06745 A23 2.11401 -0.00009 0.00001 -0.00036 -0.00035 2.11366 A24 2.09949 0.00024 0.00007 0.00033 0.00040 2.09988 A25 2.10619 -0.00024 0.00010 -0.00035 -0.00025 2.10595 A26 2.13623 -0.00026 -0.00073 -0.00010 -0.00085 2.13538 A27 2.02691 0.00007 0.00005 -0.00005 0.00001 2.02692 A28 1.42263 0.00027 -0.00183 -0.00124 -0.00306 1.41957 A29 1.98565 0.00033 -0.00016 0.00012 -0.00004 1.98561 A30 1.91922 0.00013 0.00051 -0.00015 0.00035 1.91958 A31 1.90273 0.00005 -0.00049 -0.00007 -0.00055 1.90218 A32 1.78384 -0.00016 0.00072 0.00084 0.00154 1.78537 A33 1.92472 0.00003 0.00065 -0.00046 0.00019 1.92491 A34 1.87026 -0.00064 -0.00058 0.00060 0.00002 1.87028 A35 1.85601 0.00006 0.00003 -0.00002 0.00001 1.85602 A36 0.96943 -0.00013 0.00196 -0.00026 0.00170 0.97113 A37 2.58602 0.00011 0.00024 -0.00079 -0.00056 2.58546 A38 2.22060 0.00017 -0.00021 0.00070 0.00049 2.22110 A39 1.87229 0.00033 -0.00023 -0.00008 -0.00032 1.87196 A40 2.11409 -0.00029 -0.00066 -0.00118 -0.00186 2.11223 A41 1.87320 -0.00035 -0.00072 0.00080 0.00007 1.87327 A42 1.73882 0.00134 -0.00040 -0.00189 -0.00227 1.73655 A43 2.22577 0.00020 0.00001 -0.00058 -0.00056 2.22520 A44 1.87097 -0.00013 0.00017 0.00015 0.00032 1.87129 A45 2.10637 0.00039 0.00037 0.00057 0.00093 2.10730 A46 1.17186 0.00214 -0.00036 -0.00121 -0.00158 1.17028 A47 1.47363 0.00163 -0.00188 -0.00244 -0.00432 1.46930 A48 1.89960 -0.00011 0.00008 -0.00009 -0.00001 1.89959 A49 2.35327 0.00003 -0.00011 -0.00007 -0.00018 2.35308 A50 2.03021 0.00008 0.00005 0.00015 0.00020 2.03041 A51 1.45548 0.00207 0.00174 0.00039 0.00213 1.45761 A52 1.89987 0.00011 -0.00001 -0.00013 -0.00014 1.89973 A53 2.35293 -0.00007 0.00009 0.00000 0.00008 2.35301 A54 2.03029 -0.00004 -0.00006 0.00012 0.00005 2.03034 A55 1.88203 -0.00020 0.00000 0.00016 0.00016 1.88219 D1 -0.01077 0.00012 -0.00185 -0.00162 -0.00347 -0.01424 D2 2.78555 0.00031 -0.00130 -0.00118 -0.00248 2.78307 D3 -1.79264 -0.00003 -0.00058 -0.00136 -0.00195 -1.79459 D4 -1.72700 -0.00052 -0.00238 -0.00243 -0.00482 -1.73182 D5 2.94976 0.00018 -0.00264 -0.00118 -0.00382 2.94594 D6 -0.53711 0.00037 -0.00209 -0.00074 -0.00283 -0.53994 D7 1.16789 0.00003 -0.00137 -0.00092 -0.00230 1.16559 D8 1.23353 -0.00046 -0.00317 -0.00198 -0.00517 1.22836 D9 0.00209 0.00000 0.00085 0.00041 0.00126 0.00335 D10 2.96638 -0.00001 0.00075 0.00043 0.00117 2.96755 D11 -2.96122 -0.00006 0.00159 0.00004 0.00163 -2.95958 D12 0.00308 -0.00007 0.00149 0.00006 0.00154 0.00462 D13 2.66712 0.00008 0.00315 0.00026 0.00341 2.67053 D14 -1.60505 -0.00005 0.00235 0.00083 0.00318 -1.60187 D15 0.50178 -0.00019 0.00163 0.00084 0.00248 0.50426 D16 -0.80573 0.00031 0.00364 0.00075 0.00439 -0.80134 D17 1.20528 0.00019 0.00284 0.00132 0.00416 1.20944 D18 -2.97107 0.00005 0.00212 0.00133 0.00346 -2.96761 D19 0.95155 -0.00005 0.00105 -0.00009 0.00095 0.95250 D20 2.96256 -0.00017 0.00025 0.00048 0.00072 2.96329 D21 -1.21378 -0.00032 -0.00047 0.00049 0.00002 -1.21376 D22 -1.02859 0.00031 0.00341 0.00170 0.00510 -1.02349 D23 0.91808 0.00060 0.00321 0.00134 0.00456 0.92263 D24 3.13325 -0.00003 0.00327 0.00131 0.00458 3.13784 D25 -1.20326 0.00026 0.00308 0.00095 0.00404 -1.19923 D26 1.09183 0.00005 0.00336 0.00145 0.00481 1.09664 D27 3.03850 0.00034 0.00316 0.00110 0.00426 3.04276 D28 0.02001 -0.00009 -0.00057 -0.00035 -0.00093 0.01908 D29 2.18869 0.00029 0.00056 -0.00100 -0.00043 2.18826 D30 -2.06605 0.00047 0.00061 -0.00114 -0.00054 -2.06659 D31 1.18511 0.00048 -0.00174 -0.00096 -0.00271 1.18240 D32 -2.14772 -0.00036 -0.00216 0.00034 -0.00181 -2.14953 D33 0.02096 0.00002 -0.00102 -0.00030 -0.00132 0.01964 D34 2.04941 0.00020 -0.00098 -0.00045 -0.00143 2.04798 D35 -0.98262 0.00021 -0.00333 -0.00026 -0.00359 -0.98621 D36 2.10840 -0.00056 -0.00175 0.00006 -0.00169 2.10671 D37 -2.00611 -0.00017 -0.00061 -0.00058 -0.00120 -2.00730 D38 0.02234 0.00000 -0.00057 -0.00073 -0.00130 0.02103 D39 -3.00969 0.00001 -0.00292 -0.00054 -0.00347 -3.01316 D40 -1.14518 -0.00064 -0.00192 -0.00084 -0.00276 -1.14794 D41 1.02350 -0.00026 -0.00078 -0.00149 -0.00227 1.02123 D42 3.05194 -0.00008 -0.00074 -0.00163 -0.00238 3.04957 D43 0.01992 -0.00008 -0.00309 -0.00145 -0.00454 0.01538 D44 2.73196 -0.00021 0.00399 0.00228 0.00627 2.73823 D45 -2.42774 -0.00073 0.00225 -0.00012 0.00212 -2.42562 D46 0.90508 -0.00050 0.00273 0.00177 0.00450 0.90958 D47 -2.94733 -0.00006 0.00029 0.00014 0.00043 -2.94690 D48 0.54353 -0.00030 -0.00047 0.00038 -0.00010 0.54343 D49 -1.20754 0.00031 -0.00270 -0.00139 -0.00408 -1.21162 D50 0.01419 -0.00007 0.00018 0.00022 0.00040 0.01459 D51 -2.77814 -0.00031 -0.00058 0.00046 -0.00013 -2.77827 D52 1.75398 0.00030 -0.00280 -0.00131 -0.00411 1.74987 D53 -0.53245 0.00035 0.00003 -0.00016 -0.00012 -0.53258 D54 -2.69817 -0.00009 -0.00103 0.00032 -0.00071 -2.69887 D55 1.57195 0.00017 -0.00108 0.00025 -0.00083 1.57112 D56 2.94452 0.00008 -0.00070 0.00000 -0.00070 2.94382 D57 0.77881 -0.00037 -0.00177 0.00047 -0.00129 0.77752 D58 -1.23426 -0.00010 -0.00181 0.00040 -0.00141 -1.23567 D59 0.09802 -0.00047 0.00384 0.00275 0.00659 0.10461 D60 2.20317 -0.00006 0.00258 0.00232 0.00491 2.20809 D61 -0.94425 0.00065 0.00249 0.00146 0.00395 -0.94030 D62 -2.79386 0.00039 0.00228 0.00220 0.00447 -2.78939 D63 2.39463 0.00069 -0.00167 0.00155 -0.00012 2.39450 D64 -1.69672 0.00184 -0.00461 -0.00333 -0.00794 -1.70466 D65 0.01457 -0.00070 -0.00539 -0.00213 -0.00753 0.00704 D66 2.73193 0.00054 -0.00394 -0.00160 -0.00554 2.72639 D67 1.85702 0.00136 -0.00156 -0.00156 -0.00312 1.85391 D68 -2.71488 -0.00119 -0.00234 -0.00036 -0.00271 -2.71758 D69 0.00249 0.00005 -0.00089 0.00018 -0.00072 0.00177 D70 1.90581 -0.00123 0.00093 0.00052 0.00144 1.90725 D71 1.37127 -0.00080 0.00061 0.00034 0.00094 1.37222 D72 -1.69903 -0.00054 -0.00239 -0.00116 -0.00355 -1.70258 D73 -2.23356 -0.00011 -0.00271 -0.00134 -0.00405 -2.23761 D74 -0.00550 0.00008 0.00055 0.00050 0.00105 -0.00445 D75 3.11952 0.00019 0.00179 -0.00014 0.00165 3.12117 D76 -2.76529 -0.00049 0.00326 0.00162 0.00487 -2.76043 D77 0.35973 -0.00038 0.00450 0.00098 0.00547 0.36520 D78 -1.35390 0.00133 0.00050 -0.00161 -0.00110 -1.35501 D79 2.26257 0.00006 -0.00106 -0.00207 -0.00314 2.25943 D80 -1.94712 -0.00028 0.00185 -0.00096 0.00090 -1.94622 D81 1.21047 -0.00035 0.00270 -0.00110 0.00161 1.21208 D82 0.00129 -0.00017 0.00096 -0.00079 0.00016 0.00146 D83 -3.12429 -0.00023 0.00181 -0.00094 0.00087 -3.12343 D84 2.75353 0.00093 0.00219 -0.00063 0.00157 2.75510 D85 -0.37205 0.00086 0.00304 -0.00077 0.00227 -0.36978 D86 0.00628 -0.00019 0.00006 -0.00099 -0.00094 0.00534 D87 -3.12220 -0.00027 -0.00092 -0.00048 -0.00141 -3.12362 D88 -0.00474 0.00022 -0.00061 0.00110 0.00050 -0.00424 D89 3.12418 0.00027 -0.00128 0.00121 -0.00006 3.12412 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.014130 0.001800 NO RMS Displacement 0.003062 0.001200 NO Predicted change in Energy=-4.260473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031360 -0.167963 -0.047225 2 1 0 -0.052254 -0.156748 1.053325 3 6 0 1.162673 -0.219109 -0.737138 4 1 0 2.120467 -0.236154 -0.191321 5 6 0 1.207762 -0.683313 -2.151710 6 1 0 2.081250 -0.221038 -2.684064 7 1 0 1.402068 -1.792909 -2.131480 8 6 0 -1.214181 0.093290 -0.769802 9 1 0 -2.147188 0.309247 -0.226948 10 6 0 -1.123576 0.280194 -2.134142 11 1 0 -1.987124 0.664421 -2.701749 12 6 0 -0.074395 -0.417509 -2.928352 13 1 0 0.155753 0.160847 -3.862213 14 1 0 -0.510331 -1.400823 -3.263780 15 6 0 0.008197 2.162363 -2.005549 16 6 0 1.171784 1.913324 -1.278095 17 1 0 -0.096114 2.204678 -3.091741 18 6 0 -0.916488 2.919760 -1.114922 19 1 0 2.173759 1.725042 -1.670434 20 6 0 0.982959 2.511082 0.074651 21 8 0 -0.292834 3.107005 0.135031 22 8 0 -2.032405 3.397236 -1.240006 23 8 0 1.669962 2.600151 1.079067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100806 0.000000 3 C 1.379968 2.164647 0.000000 4 H 2.157724 2.505228 1.102531 0.000000 5 C 2.495970 3.483843 1.489474 2.208191 0.000000 6 H 3.379179 4.303957 2.152744 2.493097 1.122532 7 H 3.006540 3.864591 2.116211 2.589170 1.126662 8 C 1.410474 2.176325 2.397519 3.400449 2.894579 9 H 2.176409 2.499000 3.390374 4.302512 3.993191 10 C 2.397708 3.390959 2.725411 3.816410 2.522656 11 H 3.400643 4.303327 3.815959 4.897508 3.510872 12 C 2.892234 3.990269 2.524109 3.513069 1.522417 13 H 3.833700 4.930177 3.305200 4.182482 2.178336 14 H 3.477870 4.516077 3.252586 4.209223 2.168724 15 C 3.044177 3.839094 2.934807 3.675050 3.091633 16 C 2.700806 3.349476 2.199997 2.588694 2.739894 17 H 3.860401 4.770727 3.606029 4.391279 3.305184 18 C 3.384887 3.861748 3.783930 4.476151 4.309234 19 H 3.328787 3.989377 2.381818 2.457012 2.639119 20 C 2.867225 3.024366 2.853986 2.985293 3.900176 21 O 3.290441 3.399004 3.733928 4.136090 4.674129 22 O 4.258820 4.670243 4.851737 5.616726 5.289685 23 O 3.438820 3.250720 3.391779 3.140297 4.629545 6 7 8 9 10 6 H 0.000000 7 H 1.799281 0.000000 8 C 3.824011 3.500953 0.000000 9 H 4.919177 4.543514 1.100832 0.000000 10 C 3.290069 3.267513 1.380060 2.164720 0.000000 11 H 4.163653 4.224961 2.157788 2.505276 1.102507 12 C 2.178321 2.169487 2.493865 3.481699 1.489409 13 H 2.289413 2.892386 3.382940 4.305892 2.153405 14 H 2.905900 2.256791 2.991270 3.850452 2.116121 15 C 3.230872 4.195583 2.702284 3.353079 2.200001 16 C 2.712817 3.810179 3.043636 3.833216 2.944250 17 H 3.284998 4.375768 3.331581 4.000825 2.382501 18 C 4.616627 5.349611 2.862981 3.019586 2.837076 19 H 2.196186 3.630985 3.866767 4.770608 3.629742 20 C 4.035000 4.854586 3.374351 3.838861 3.780624 21 O 4.965827 5.658527 3.278732 3.375960 3.718890 22 O 5.665630 6.287124 3.436080 3.251944 3.367699 23 O 4.721167 5.447784 4.245109 4.639456 4.848791 11 12 13 14 15 11 H 0.000000 12 C 2.209174 0.000000 13 H 2.488409 1.122301 0.000000 14 H 2.600390 1.126702 1.800167 0.000000 15 C 2.590334 2.741191 2.734052 3.814225 0.000000 16 C 3.683103 3.115942 3.283468 4.213790 1.394684 17 H 2.469899 2.627362 2.198706 3.633291 1.092010 18 C 2.958181 3.890374 4.038429 4.842519 1.490606 19 H 4.416047 3.350683 3.364959 4.417479 2.234549 20 C 4.465416 4.325814 4.659052 5.355188 2.323574 21 O 4.109033 4.674851 4.985884 5.649755 2.359036 22 O 3.099520 4.608318 4.705127 5.425287 2.504999 23 O 5.604989 5.311164 5.714830 6.294584 3.531002 16 17 18 19 20 16 C 0.000000 17 H 2.231987 0.000000 18 C 2.323880 2.256584 0.000000 19 H 1.092398 2.720751 3.359400 0.000000 20 C 1.490936 3.359214 2.278157 2.254148 0.000000 21 O 2.359429 3.356330 1.409393 3.354640 1.409404 22 O 3.531327 2.932634 1.220205 4.546791 3.406759 23 O 2.505220 4.546545 3.406680 2.929059 1.220148 21 22 23 21 O 0.000000 22 O 2.236306 0.000000 23 O 2.236219 4.440829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.825462 -0.718480 1.419789 2 1 0 -0.290917 -1.268843 2.209178 3 6 0 -1.318337 -1.368038 0.306479 4 1 0 -1.170726 -2.453854 0.184863 5 6 0 -2.400469 -0.759002 -0.516077 6 1 0 -2.337311 -1.127506 -1.574516 7 1 0 -3.380531 -1.136863 -0.108564 8 6 0 -0.820802 0.691965 1.427614 9 1 0 -0.280027 1.230104 2.221213 10 6 0 -1.314449 1.357314 0.323898 11 1 0 -1.160916 2.443556 0.214232 12 6 0 -2.407476 0.763254 -0.495078 13 1 0 -2.368560 1.161485 -1.543628 14 1 0 -3.382412 1.119331 -0.056708 15 6 0 0.277838 0.693253 -1.041258 16 6 0 0.288113 -0.701393 -1.040701 17 1 0 -0.190452 1.350658 -1.776791 18 6 0 1.456272 1.144431 -0.247759 19 1 0 -0.163952 -1.369965 -1.776896 20 6 0 1.472152 -1.133669 -0.244411 21 8 0 2.150594 0.010858 0.220556 22 8 0 1.926949 2.229560 0.052002 23 8 0 1.957648 -2.211158 0.059021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580621 0.8604958 0.6514237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8365308404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523792905031E-01 A.U. after 12 cycles Convg = 0.5424D-08 -V/T = 0.9989 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 -0.000065869 0.000155587 -0.000141254 2 1 0.000013436 -0.000027195 -0.000003488 3 6 0.000049595 -0.010686662 0.002848151 4 1 -0.000026164 -0.000102113 0.000030656 5 6 0.000204440 -0.000266769 0.000037847 6 1 -0.000037745 0.000084590 0.000001291 7 1 -0.000130085 0.000044670 -0.000066366 8 6 0.000097554 -0.000024325 0.000032253 9 1 0.000013285 -0.000003864 0.000001698 10 6 -0.005805808 -0.009674538 -0.000626204 11 1 0.000026982 0.000001487 -0.000010590 12 6 0.000017456 -0.000166621 0.000159717 13 1 0.000031471 0.000071363 0.000013712 14 1 0.000020140 0.000086334 -0.000036431 15 6 0.006059838 0.009721038 0.000769733 16 6 -0.000112276 0.010880243 -0.002739419 17 1 -0.000131715 0.000125869 -0.000084346 18 6 -0.000009602 -0.000034559 0.000005912 19 1 -0.000217587 -0.000072402 -0.000090533 20 6 -0.000127930 -0.000094323 0.000018738 21 8 0.000072349 -0.000001432 -0.000062033 22 8 0.000098978 -0.000022033 0.000009925 23 8 -0.000040742 0.000005657 -0.000068967 ------------------------------------------------------------------- Cartesian Forces: Max 0.010880243 RMS 0.002713807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007163365 RMS 0.000951345 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.92D-06 DEPred=-4.26D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 2.9538D+00 1.0253D-01 Trust test= 1.16D+00 RLast= 3.42D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00882 0.01114 0.01280 0.01464 Eigenvalues --- 0.01993 0.02044 0.02190 0.02370 0.02401 Eigenvalues --- 0.02559 0.03209 0.03410 0.03547 0.03997 Eigenvalues --- 0.04270 0.04791 0.04934 0.05000 0.05289 Eigenvalues --- 0.06299 0.06663 0.07084 0.07497 0.08417 Eigenvalues --- 0.09123 0.10165 0.11168 0.11427 0.12413 Eigenvalues --- 0.14838 0.15544 0.15804 0.16641 0.17043 Eigenvalues --- 0.24245 0.24986 0.25305 0.26140 0.27899 Eigenvalues --- 0.28268 0.30650 0.30977 0.31146 0.31232 Eigenvalues --- 0.31566 0.31829 0.33219 0.33479 0.33734 Eigenvalues --- 0.33812 0.34909 0.35600 0.38587 0.42856 Eigenvalues --- 0.44821 0.47855 0.57986 0.61732 0.95332 Eigenvalues --- 1.033381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.63011700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28563 -0.13214 -0.40207 0.16763 0.08095 Iteration 1 RMS(Cart)= 0.00151919 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08022 0.00000 -0.00001 -0.00002 -0.00003 2.08019 R2 2.60776 0.00031 -0.00014 0.00020 0.00006 2.60782 R3 2.66541 0.00074 -0.00012 -0.00015 -0.00026 2.66515 R4 2.08348 -0.00001 0.00002 -0.00002 0.00000 2.08348 R5 2.81470 -0.00029 0.00023 -0.00029 -0.00006 2.81464 R6 4.15739 0.00716 0.00000 0.00000 0.00000 4.15739 R7 4.50098 0.00266 0.00074 -0.00081 -0.00007 4.50091 R8 2.12128 0.00000 0.00002 -0.00008 -0.00005 2.12122 R9 2.12908 -0.00007 0.00012 -0.00031 -0.00019 2.12889 R10 2.87695 0.00036 0.00006 -0.00007 -0.00001 2.87694 R11 4.98721 0.00124 -0.00152 -0.00236 -0.00388 4.98334 R12 2.08027 -0.00001 0.00000 0.00000 0.00000 2.08027 R13 2.60794 0.00041 0.00012 -0.00021 -0.00009 2.60785 R14 2.08344 -0.00002 -0.00003 0.00000 -0.00004 2.08340 R15 2.81458 -0.00058 -0.00013 0.00011 -0.00002 2.81455 R16 4.15740 0.00678 0.00000 0.00000 0.00000 4.15740 R17 4.50227 0.00280 0.00191 -0.00039 0.00152 4.50380 R18 2.12084 0.00003 -0.00001 0.00005 0.00004 2.12088 R19 2.12916 -0.00007 -0.00003 -0.00012 -0.00016 2.12900 R20 4.96499 0.00159 0.00453 0.00175 0.00628 4.97127 R21 2.63557 -0.00130 0.00001 -0.00026 -0.00024 2.63533 R22 2.06360 -0.00054 0.00007 0.00009 0.00016 2.06376 R23 2.81684 -0.00009 0.00004 0.00007 0.00010 2.81694 R24 2.06433 -0.00102 -0.00003 -0.00004 -0.00007 2.06426 R25 2.81746 0.00005 -0.00017 -0.00006 -0.00022 2.81724 R26 2.66337 -0.00027 -0.00005 -0.00014 -0.00019 2.66317 R27 2.30585 -0.00010 0.00002 -0.00011 -0.00009 2.30576 R28 2.66339 -0.00022 0.00002 -0.00018 -0.00016 2.66323 R29 2.30574 -0.00008 0.00003 -0.00009 -0.00006 2.30568 A1 2.11371 -0.00004 0.00001 -0.00008 -0.00007 2.11364 A2 2.08791 -0.00001 0.00023 -0.00008 0.00015 2.08806 A3 2.06730 0.00006 -0.00025 0.00025 0.00000 2.06729 A4 2.09988 0.00026 0.00005 0.00015 0.00020 2.10008 A5 2.10895 -0.00023 -0.00011 -0.00004 -0.00015 2.10880 A6 1.66151 0.00034 0.00087 -0.00036 0.00052 1.66203 A7 2.13288 -0.00024 0.00089 -0.00020 0.00069 2.13357 A8 2.02533 0.00003 0.00015 -0.00010 0.00005 2.02538 A9 1.70431 -0.00008 -0.00088 0.00037 -0.00051 1.70380 A10 1.40791 0.00045 -0.00023 0.00077 0.00054 1.40844 A11 1.63928 -0.00044 -0.00031 -0.00003 -0.00034 1.63894 A12 1.92368 0.00004 0.00014 -0.00017 -0.00003 1.92365 A13 1.87036 -0.00050 0.00019 0.00023 0.00041 1.87078 A14 1.98731 0.00024 -0.00009 -0.00017 -0.00025 1.98706 A15 1.85448 0.00013 0.00002 0.00044 0.00046 1.85494 A16 1.91932 0.00003 -0.00007 -0.00011 -0.00018 1.91913 A17 0.95924 -0.00016 -0.00029 -0.00026 -0.00055 0.95869 A18 1.90324 0.00004 -0.00017 -0.00018 -0.00035 1.90289 A19 2.55411 0.00034 0.00066 0.00105 0.00170 2.55581 A20 1.81519 -0.00040 -0.00061 -0.00092 -0.00153 1.81366 A21 2.08801 -0.00004 0.00002 0.00007 0.00010 2.08811 A22 2.06745 0.00009 0.00014 -0.00017 -0.00003 2.06742 A23 2.11366 -0.00005 -0.00015 0.00006 -0.00008 2.11357 A24 2.09988 0.00022 0.00015 0.00000 0.00015 2.10003 A25 2.10595 -0.00022 -0.00007 -0.00001 -0.00008 2.10586 A26 2.13538 -0.00024 -0.00020 -0.00013 -0.00033 2.13504 A27 2.02692 0.00006 -0.00008 0.00000 -0.00007 2.02685 A28 1.41957 0.00027 -0.00103 -0.00065 -0.00168 1.41789 A29 1.98561 0.00032 -0.00010 0.00024 0.00014 1.98575 A30 1.91958 0.00012 0.00000 -0.00028 -0.00028 1.91929 A31 1.90218 0.00005 -0.00021 -0.00006 -0.00027 1.90191 A32 1.78537 -0.00015 0.00050 0.00096 0.00146 1.78683 A33 1.92491 0.00004 0.00003 -0.00013 -0.00010 1.92480 A34 1.87028 -0.00062 0.00024 0.00015 0.00039 1.87067 A35 1.85602 0.00008 0.00006 0.00008 0.00014 1.85616 A36 0.97113 -0.00015 0.00032 -0.00013 0.00019 0.97132 A37 2.58546 0.00010 -0.00021 -0.00088 -0.00108 2.58438 A38 2.22110 0.00015 0.00028 0.00044 0.00071 2.22181 A39 1.87196 0.00032 -0.00006 -0.00011 -0.00017 1.87180 A40 2.11223 -0.00024 -0.00076 -0.00034 -0.00110 2.11113 A41 1.87327 -0.00034 0.00020 0.00065 0.00085 1.87411 A42 1.73655 0.00133 -0.00100 -0.00056 -0.00156 1.73499 A43 2.22520 0.00021 -0.00027 -0.00037 -0.00064 2.22456 A44 1.87129 -0.00014 0.00012 -0.00004 0.00008 1.87137 A45 2.10730 0.00038 0.00028 0.00057 0.00085 2.10815 A46 1.17028 0.00210 -0.00083 0.00017 -0.00066 1.16962 A47 1.46930 0.00163 -0.00170 -0.00048 -0.00218 1.46713 A48 1.89959 -0.00006 -0.00006 0.00019 0.00013 1.89972 A49 2.35308 0.00003 -0.00007 -0.00001 -0.00008 2.35300 A50 2.03041 0.00002 0.00013 -0.00018 -0.00005 2.03036 A51 1.45761 0.00204 0.00042 0.00098 0.00140 1.45901 A52 1.89973 0.00015 -0.00010 0.00021 0.00012 1.89984 A53 2.35301 -0.00008 0.00000 -0.00002 -0.00002 2.35299 A54 2.03034 -0.00007 0.00007 -0.00019 -0.00010 2.03024 A55 1.88219 -0.00027 0.00010 -0.00025 -0.00015 1.88204 D1 -0.01424 0.00014 -0.00123 -0.00031 -0.00154 -0.01578 D2 2.78307 0.00032 -0.00089 -0.00030 -0.00119 2.78188 D3 -1.79459 -0.00003 -0.00074 -0.00056 -0.00130 -1.79589 D4 -1.73182 -0.00050 -0.00156 -0.00134 -0.00289 -1.73471 D5 2.94594 0.00022 -0.00128 0.00022 -0.00106 2.94488 D6 -0.53994 0.00040 -0.00094 0.00023 -0.00071 -0.54065 D7 1.16559 0.00005 -0.00080 -0.00003 -0.00083 1.16476 D8 1.22836 -0.00042 -0.00161 -0.00081 -0.00242 1.22595 D9 0.00335 -0.00001 0.00033 0.00024 0.00058 0.00393 D10 2.96755 -0.00002 0.00038 0.00008 0.00046 2.96802 D11 -2.95958 -0.00008 0.00041 -0.00027 0.00013 -2.95945 D12 0.00462 -0.00009 0.00046 -0.00044 0.00002 0.00464 D13 2.67053 0.00004 0.00082 -0.00019 0.00063 2.67116 D14 -1.60187 -0.00006 0.00101 0.00038 0.00139 -1.60048 D15 0.50426 -0.00021 0.00087 0.00021 0.00109 0.50535 D16 -0.80134 0.00026 0.00113 -0.00013 0.00100 -0.80035 D17 1.20944 0.00016 0.00132 0.00044 0.00176 1.21120 D18 -2.96761 0.00001 0.00118 0.00027 0.00145 -2.96615 D19 0.95250 -0.00005 0.00000 0.00026 0.00026 0.95276 D20 2.96329 -0.00015 0.00020 0.00082 0.00102 2.96431 D21 -1.21376 -0.00030 0.00006 0.00066 0.00072 -1.21304 D22 -1.02349 0.00030 0.00143 0.00100 0.00244 -1.02105 D23 0.92263 0.00058 0.00122 0.00094 0.00216 0.92479 D24 3.13784 -0.00002 0.00136 0.00086 0.00222 3.14006 D25 -1.19923 0.00026 0.00115 0.00079 0.00194 -1.19729 D26 1.09664 0.00005 0.00140 0.00091 0.00231 1.09895 D27 3.04276 0.00032 0.00118 0.00084 0.00202 3.04478 D28 0.01908 -0.00010 -0.00026 -0.00059 -0.00085 0.01823 D29 2.18826 0.00027 -0.00030 -0.00080 -0.00111 2.18715 D30 -2.06659 0.00045 -0.00036 -0.00090 -0.00125 -2.06784 D31 1.18240 0.00047 -0.00079 -0.00093 -0.00172 1.18068 D32 -2.14953 -0.00036 -0.00032 -0.00016 -0.00048 -2.15001 D33 0.01964 0.00001 -0.00036 -0.00037 -0.00073 0.01891 D34 2.04798 0.00020 -0.00042 -0.00047 -0.00088 2.04710 D35 -0.98621 0.00021 -0.00085 -0.00050 -0.00135 -0.98756 D36 2.10671 -0.00056 -0.00020 -0.00053 -0.00074 2.10597 D37 -2.00730 -0.00018 -0.00024 -0.00074 -0.00099 -2.00829 D38 0.02103 0.00000 -0.00030 -0.00084 -0.00113 0.01990 D39 -3.01316 0.00002 -0.00073 -0.00087 -0.00161 -3.01476 D40 -1.14794 -0.00063 -0.00080 -0.00070 -0.00150 -1.14944 D41 1.02123 -0.00026 -0.00084 -0.00091 -0.00175 1.01948 D42 3.04957 -0.00008 -0.00089 -0.00100 -0.00189 3.04767 D43 0.01538 -0.00006 -0.00133 -0.00104 -0.00237 0.01301 D44 2.73823 -0.00022 0.00170 0.00151 0.00322 2.74145 D45 -2.42562 -0.00074 0.00019 0.00045 0.00063 -2.42499 D46 0.90958 -0.00051 0.00142 0.00105 0.00247 0.91205 D47 -2.94690 -0.00006 0.00011 -0.00001 0.00010 -2.94680 D48 0.54343 -0.00029 0.00011 0.00001 0.00013 0.54356 D49 -1.21162 0.00030 -0.00134 -0.00099 -0.00232 -1.21394 D50 0.01459 -0.00007 0.00018 -0.00017 0.00000 0.01459 D51 -2.77827 -0.00030 0.00019 -0.00015 0.00003 -2.77823 D52 1.74987 0.00029 -0.00126 -0.00116 -0.00242 1.74745 D53 -0.53258 0.00035 -0.00012 0.00042 0.00030 -0.53227 D54 -2.69887 -0.00006 -0.00006 0.00071 0.00065 -2.69822 D55 1.57112 0.00018 -0.00027 0.00060 0.00033 1.57144 D56 2.94382 0.00010 -0.00015 0.00044 0.00029 2.94411 D57 0.77752 -0.00032 -0.00010 0.00073 0.00064 0.77816 D58 -1.23567 -0.00008 -0.00031 0.00062 0.00031 -1.23536 D59 0.10461 -0.00050 0.00212 0.00165 0.00377 0.10838 D60 2.20809 -0.00010 0.00159 0.00121 0.00280 2.21089 D61 -0.94030 0.00061 0.00115 0.00122 0.00237 -0.93793 D62 -2.78939 0.00038 0.00146 0.00219 0.00365 -2.78573 D63 2.39450 0.00067 0.00031 0.00088 0.00119 2.39570 D64 -1.70466 0.00186 -0.00278 -0.00044 -0.00322 -1.70788 D65 0.00704 -0.00065 -0.00220 -0.00063 -0.00283 0.00420 D66 2.72639 0.00056 -0.00178 -0.00007 -0.00185 2.72454 D67 1.85391 0.00133 -0.00120 -0.00030 -0.00149 1.85241 D68 -2.71758 -0.00117 -0.00062 -0.00048 -0.00110 -2.71869 D69 0.00177 0.00004 -0.00020 0.00008 -0.00012 0.00165 D70 1.90725 -0.00125 0.00046 -0.00081 -0.00035 1.90690 D71 1.37222 -0.00081 0.00042 -0.00105 -0.00063 1.37159 D72 -1.70258 -0.00053 -0.00112 -0.00089 -0.00202 -1.70459 D73 -2.23761 -0.00008 -0.00117 -0.00113 -0.00230 -2.23991 D74 -0.00445 0.00009 0.00046 0.00005 0.00051 -0.00394 D75 3.12117 0.00018 0.00058 -0.00022 0.00036 3.12154 D76 -2.76043 -0.00050 0.00165 -0.00003 0.00161 -2.75882 D77 0.36520 -0.00041 0.00176 -0.00030 0.00146 0.36666 D78 -1.35501 0.00130 -0.00072 -0.00065 -0.00137 -1.35638 D79 2.25943 0.00006 -0.00113 -0.00111 -0.00224 2.25719 D80 -1.94622 -0.00026 0.00003 -0.00066 -0.00063 -1.94685 D81 1.21208 -0.00036 0.00008 -0.00040 -0.00032 1.21176 D82 0.00146 -0.00015 -0.00012 -0.00019 -0.00030 0.00115 D83 -3.12343 -0.00024 -0.00006 0.00007 0.00001 -3.12342 D84 2.75510 0.00093 0.00011 0.00007 0.00018 2.75528 D85 -0.36978 0.00083 0.00016 0.00033 0.00049 -0.36929 D86 0.00534 -0.00018 -0.00053 -0.00017 -0.00070 0.00464 D87 -3.12362 -0.00025 -0.00062 0.00004 -0.00058 -3.12420 D88 -0.00424 0.00020 0.00041 0.00022 0.00063 -0.00362 D89 3.12412 0.00027 0.00036 0.00001 0.00038 3.12450 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006621 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-1.449939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032377 -0.167704 -0.047267 2 1 0 -0.053953 -0.156821 1.053256 3 6 0 1.162164 -0.218549 -0.736383 4 1 0 2.119735 -0.234221 -0.190133 5 6 0 1.208260 -0.683781 -2.150551 6 1 0 2.082094 -0.221866 -2.682587 7 1 0 1.401751 -1.793407 -2.129818 8 6 0 -1.214675 0.093062 -0.770603 9 1 0 -2.148143 0.308918 -0.228500 10 6 0 -1.123170 0.279806 -2.134859 11 1 0 -1.986300 0.663769 -2.703241 12 6 0 -0.073287 -0.417859 -2.928152 13 1 0 0.157878 0.160808 -3.861591 14 1 0 -0.508519 -1.401177 -3.264204 15 6 0 0.006782 2.163020 -2.005547 16 6 0 1.171047 1.913298 -1.279653 17 1 0 -0.099248 2.207615 -3.091565 18 6 0 -0.916547 2.920146 -1.113194 19 1 0 2.172054 1.724134 -1.673925 20 6 0 0.984125 2.510388 0.073522 21 8 0 -0.291129 3.107065 0.135813 22 8 0 -2.032569 3.397716 -1.236502 23 8 0 1.672411 2.598715 1.077087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100788 0.000000 3 C 1.379998 2.164615 0.000000 4 H 2.157875 2.505380 1.102532 0.000000 5 C 2.495860 3.483568 1.489442 2.208196 0.000000 6 H 3.379177 4.303888 2.152672 2.492769 1.122504 7 H 3.006103 3.863864 2.116422 2.590163 1.126561 8 C 1.410334 2.176276 2.397423 3.400346 2.894539 9 H 2.176346 2.499088 3.390324 4.302471 3.993140 10 C 2.397527 3.390862 2.725224 3.816100 2.522759 11 H 3.400494 4.303324 3.815736 4.897104 3.510922 12 C 2.892015 3.990003 2.523869 3.512808 1.522413 13 H 3.833169 4.929653 3.304456 4.181451 2.178139 14 H 3.478053 4.516139 3.252641 4.209444 2.168458 15 C 3.044449 3.839482 2.935567 3.675195 3.093355 16 C 2.701403 3.350893 2.199998 2.588224 2.739465 17 H 3.861912 4.772017 3.608922 4.393718 3.309872 18 C 3.384195 3.860738 3.783442 4.474493 4.310360 19 H 3.329352 3.991317 2.381781 2.457545 2.637067 20 C 2.867062 3.025143 2.852146 2.981946 3.898647 21 O 3.290074 3.398663 3.732626 4.133123 4.673986 22 O 4.257613 4.668260 4.851166 5.614934 5.291226 23 O 3.438539 3.251750 3.389100 3.135517 4.626863 6 7 8 9 10 6 H 0.000000 7 H 1.799490 0.000000 8 C 3.824075 3.500274 0.000000 9 H 4.919266 4.542745 1.100832 0.000000 10 C 3.290198 3.267027 1.380015 2.164629 0.000000 11 H 4.163725 4.224384 2.157823 2.505285 1.102487 12 C 2.178160 2.169149 2.493757 3.481573 1.489398 13 H 2.288907 2.892268 3.382705 4.305695 2.153334 14 H 2.905224 2.256060 2.991564 3.850752 2.116347 15 C 3.233107 4.196986 2.702178 3.352505 2.200002 16 C 2.712408 3.809943 3.043692 3.833533 2.943315 17 H 3.290576 4.380198 3.332023 4.000020 2.383307 18 C 4.618125 5.350291 2.863329 3.019607 2.838642 19 H 2.193720 3.629642 3.866047 4.770345 3.627264 20 C 4.033222 4.853016 3.375016 3.840415 3.780626 21 O 4.965617 5.658052 3.280052 3.377995 3.720435 22 O 5.667715 6.288110 3.436095 3.251168 3.369779 23 O 4.717909 5.445019 4.245882 4.641590 4.848629 11 12 13 14 15 11 H 0.000000 12 C 2.209100 0.000000 13 H 2.488422 1.122319 0.000000 14 H 2.600485 1.126620 1.800209 0.000000 15 C 2.589770 2.741997 2.734334 3.814872 0.000000 16 C 3.681951 3.114516 3.280874 4.212497 1.394559 17 H 2.468851 2.630683 2.201925 3.636027 1.092093 18 C 2.960382 3.891971 4.040052 4.844293 1.490661 19 H 4.413137 3.347055 3.359580 4.413845 2.234054 20 C 4.465852 4.324672 4.657072 5.354320 2.323443 21 O 4.111390 4.675513 4.986108 5.650807 2.359109 22 O 3.102891 4.610757 4.708155 5.428046 2.504967 23 O 5.605449 5.309342 5.712069 6.293044 3.530833 16 17 18 19 20 16 C 0.000000 17 H 2.232330 0.000000 18 C 2.323682 2.256021 0.000000 19 H 1.092360 2.720712 3.359215 0.000000 20 C 1.490817 3.359039 2.277883 2.254537 0.000000 21 O 2.359361 3.355860 1.409291 3.354836 1.409319 22 O 3.531079 2.931780 1.220157 4.546546 3.406459 23 O 2.505072 4.546360 3.406369 2.929608 1.220116 21 22 23 21 O 0.000000 22 O 2.236143 0.000000 23 O 2.236047 4.440493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.825489 -0.715832 1.420694 2 1 0 -0.291430 -1.265208 2.211073 3 6 0 -1.317898 -1.366912 0.308030 4 1 0 -1.169214 -2.452661 0.187122 5 6 0 -2.400565 -0.759422 -0.514908 6 1 0 -2.337641 -1.129330 -1.572841 7 1 0 -3.380494 -1.136206 -0.106358 8 6 0 -0.821193 0.694483 1.426766 9 1 0 -0.280703 1.233842 2.219731 10 6 0 -1.314715 1.358274 0.322113 11 1 0 -1.161448 2.444379 0.210915 12 6 0 -2.407476 0.762860 -0.496215 13 1 0 -2.367969 1.159213 -1.545473 14 1 0 -3.382700 1.119356 -0.059040 15 6 0 0.278902 0.693908 -1.041343 16 6 0 0.287301 -0.700626 -1.040818 17 1 0 -0.186854 1.352637 -1.777423 18 6 0 1.457867 1.143259 -0.247493 19 1 0 -0.166517 -1.367999 -1.776964 20 6 0 1.470555 -1.134587 -0.244499 21 8 0 2.150854 0.008791 0.220324 22 8 0 1.929819 2.227661 0.052702 23 8 0 1.954481 -2.212759 0.058886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581862 0.8604810 0.6514581 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8433052209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523815275757E-01 A.U. after 11 cycles Convg = 0.9308D-08 -V/T = 0.9989 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 0.000043341 0.000102350 -0.000068366 2 1 0.000011688 0.000004755 0.000012170 3 6 0.000084963 -0.010683424 0.002851804 4 1 -0.000038805 -0.000129198 0.000049097 5 6 0.000140828 -0.000195970 0.000026537 6 1 -0.000001293 0.000046042 -0.000007463 7 1 -0.000074492 0.000005934 -0.000034392 8 6 -0.000014885 -0.000001660 0.000056611 9 1 0.000009424 -0.000009229 0.000011675 10 6 -0.005793894 -0.009634002 -0.000740899 11 1 0.000007299 -0.000007488 -0.000010076 12 6 0.000057836 -0.000076785 0.000101704 13 1 0.000006522 0.000077034 0.000010386 14 1 -0.000036163 0.000070141 -0.000049937 15 6 0.005866697 0.009752198 0.000656752 16 6 -0.000015445 0.010786189 -0.002772910 17 1 -0.000087957 0.000009978 -0.000043891 18 6 -0.000038310 -0.000048192 -0.000036498 19 1 -0.000157442 -0.000025970 -0.000040581 20 6 -0.000020809 -0.000051735 0.000036951 21 8 0.000031574 -0.000011556 -0.000016284 22 8 -0.000013590 0.000022873 -0.000015299 23 8 0.000032914 -0.000002288 0.000022911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010786189 RMS 0.002701015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007161337 RMS 0.000948768 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.24D-06 DEPred=-1.45D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.9538D+00 5.1806D-02 Trust test= 1.54D+00 RLast= 1.73D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00888 0.01088 0.01284 0.01584 Eigenvalues --- 0.01995 0.02039 0.02103 0.02371 0.02385 Eigenvalues --- 0.02523 0.03215 0.03458 0.03542 0.03845 Eigenvalues --- 0.04221 0.04563 0.04828 0.05020 0.05271 Eigenvalues --- 0.05711 0.06635 0.06845 0.07700 0.08353 Eigenvalues --- 0.08907 0.09442 0.11166 0.11278 0.12420 Eigenvalues --- 0.14675 0.15406 0.15859 0.16179 0.17046 Eigenvalues --- 0.24447 0.24987 0.25535 0.25990 0.27955 Eigenvalues --- 0.28337 0.30514 0.30981 0.31148 0.31215 Eigenvalues --- 0.31623 0.31877 0.33257 0.33476 0.33744 Eigenvalues --- 0.33817 0.35020 0.35662 0.38606 0.42848 Eigenvalues --- 0.45331 0.50574 0.58626 0.61673 0.95321 Eigenvalues --- 1.049501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.40252170D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01941 -0.85496 -0.38435 0.28960 -0.06971 Iteration 1 RMS(Cart)= 0.00188546 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08019 0.00001 0.00000 0.00004 0.00004 2.08023 R2 2.60782 0.00033 0.00020 -0.00022 -0.00002 2.60780 R3 2.66515 0.00088 -0.00005 0.00001 -0.00004 2.66510 R4 2.08348 -0.00001 0.00002 -0.00001 0.00000 2.08349 R5 2.81464 -0.00027 -0.00007 0.00028 0.00022 2.81485 R6 4.15739 0.00716 0.00000 0.00000 0.00000 4.15740 R7 4.50091 0.00268 -0.00011 -0.00083 -0.00094 4.49997 R8 2.12122 0.00002 -0.00001 0.00007 0.00006 2.12129 R9 2.12889 -0.00002 -0.00032 0.00012 -0.00020 2.12869 R10 2.87694 0.00046 0.00032 -0.00002 0.00030 2.87724 R11 4.98334 0.00127 -0.00321 -0.00189 -0.00509 4.97824 R12 2.08027 0.00000 0.00004 -0.00004 0.00000 2.08027 R13 2.60785 0.00050 0.00000 0.00009 0.00009 2.60794 R14 2.08340 0.00000 -0.00002 0.00000 -0.00002 2.08338 R15 2.81455 -0.00057 0.00008 0.00002 0.00009 2.81465 R16 4.15740 0.00675 0.00000 0.00000 0.00000 4.15740 R17 4.50380 0.00277 0.00156 -0.00085 0.00070 4.50450 R18 2.12088 0.00003 0.00015 0.00001 0.00016 2.12103 R19 2.12900 -0.00003 -0.00023 0.00003 -0.00020 2.12880 R20 4.97127 0.00154 0.00567 0.00029 0.00595 4.97722 R21 2.63533 -0.00112 -0.00022 0.00015 -0.00007 2.63527 R22 2.06376 -0.00057 0.00025 -0.00008 0.00017 2.06392 R23 2.81694 -0.00004 0.00019 -0.00003 0.00016 2.81710 R24 2.06426 -0.00102 -0.00014 0.00002 -0.00012 2.06414 R25 2.81724 0.00012 -0.00004 -0.00003 -0.00007 2.81716 R26 2.66317 -0.00015 -0.00010 0.00015 0.00005 2.66323 R27 2.30576 0.00002 -0.00007 0.00006 -0.00001 2.30575 R28 2.66323 -0.00010 -0.00012 0.00012 0.00000 2.66323 R29 2.30568 0.00004 -0.00002 0.00006 0.00004 2.30572 A1 2.11364 -0.00004 -0.00018 -0.00005 -0.00023 2.11340 A2 2.08806 -0.00002 0.00014 0.00001 0.00015 2.08820 A3 2.06729 0.00007 0.00014 0.00008 0.00022 2.06751 A4 2.10008 0.00025 0.00030 -0.00030 -0.00001 2.10008 A5 2.10880 -0.00023 -0.00020 0.00010 -0.00011 2.10869 A6 1.66203 0.00034 0.00021 -0.00051 -0.00030 1.66173 A7 2.13357 -0.00024 0.00033 -0.00036 -0.00003 2.13355 A8 2.02538 0.00004 -0.00004 0.00017 0.00013 2.02551 A9 1.70380 -0.00007 -0.00009 0.00071 0.00062 1.70442 A10 1.40844 0.00045 0.00072 0.00109 0.00181 1.41025 A11 1.63894 -0.00045 -0.00030 -0.00006 -0.00036 1.63858 A12 1.92365 0.00003 -0.00026 -0.00004 -0.00030 1.92335 A13 1.87078 -0.00052 0.00055 0.00015 0.00070 1.87147 A14 1.98706 0.00026 -0.00027 -0.00003 -0.00029 1.98676 A15 1.85494 0.00011 0.00059 0.00015 0.00074 1.85568 A16 1.91913 0.00004 -0.00027 -0.00011 -0.00038 1.91875 A17 0.95869 -0.00015 -0.00068 0.00021 -0.00047 0.95821 A18 1.90289 0.00006 -0.00026 -0.00010 -0.00035 1.90254 A19 2.55581 0.00030 0.00161 0.00108 0.00268 2.55849 A20 1.81366 -0.00038 -0.00153 -0.00100 -0.00253 1.81113 A21 2.08811 -0.00004 0.00012 -0.00014 -0.00001 2.08810 A22 2.06742 0.00007 -0.00006 0.00005 0.00000 2.06742 A23 2.11357 -0.00003 -0.00008 0.00008 0.00000 2.11357 A24 2.10003 0.00022 0.00017 0.00006 0.00023 2.10026 A25 2.10586 -0.00022 -0.00022 0.00024 0.00002 2.10588 A26 2.13504 -0.00024 -0.00013 -0.00045 -0.00057 2.13447 A27 2.02685 0.00006 -0.00002 -0.00015 -0.00017 2.02668 A28 1.41789 0.00028 -0.00139 -0.00045 -0.00184 1.41605 A29 1.98575 0.00032 0.00024 0.00009 0.00034 1.98609 A30 1.91929 0.00013 -0.00038 0.00002 -0.00035 1.91894 A31 1.90191 0.00006 -0.00009 0.00005 -0.00004 1.90187 A32 1.78683 -0.00015 0.00140 0.00113 0.00253 1.78936 A33 1.92480 0.00003 -0.00035 0.00000 -0.00036 1.92445 A34 1.87067 -0.00064 0.00050 -0.00021 0.00028 1.87095 A35 1.85616 0.00007 0.00010 0.00004 0.00014 1.85630 A36 0.97132 -0.00015 -0.00028 -0.00024 -0.00051 0.97081 A37 2.58438 0.00008 -0.00129 -0.00113 -0.00242 2.58197 A38 2.22181 0.00013 0.00074 0.00031 0.00106 2.22286 A39 1.87180 0.00033 -0.00014 0.00006 -0.00008 1.87172 A40 2.11113 -0.00023 -0.00094 -0.00021 -0.00115 2.10998 A41 1.87411 -0.00035 0.00107 0.00058 0.00165 1.87576 A42 1.73499 0.00132 -0.00188 -0.00019 -0.00207 1.73292 A43 2.22456 0.00024 -0.00059 -0.00028 -0.00087 2.22369 A44 1.87137 -0.00012 0.00006 0.00011 0.00017 1.87154 A45 2.10815 0.00033 0.00086 0.00021 0.00106 2.10921 A46 1.16962 0.00210 -0.00068 0.00038 -0.00031 1.16931 A47 1.46713 0.00164 -0.00202 -0.00003 -0.00205 1.46507 A48 1.89972 -0.00010 0.00012 -0.00020 -0.00009 1.89964 A49 2.35300 0.00004 -0.00006 0.00004 -0.00002 2.35298 A50 2.03036 0.00006 -0.00006 0.00017 0.00010 2.03047 A51 1.45901 0.00201 0.00115 0.00090 0.00205 1.46105 A52 1.89984 0.00010 0.00011 -0.00023 -0.00012 1.89973 A53 2.35299 -0.00007 -0.00002 0.00002 0.00000 2.35299 A54 2.03024 -0.00003 -0.00009 0.00021 0.00012 2.03036 A55 1.88204 -0.00021 -0.00014 0.00025 0.00011 1.88215 D1 -0.01578 0.00015 -0.00127 0.00044 -0.00084 -0.01661 D2 2.78188 0.00033 -0.00110 0.00034 -0.00076 2.78112 D3 -1.79589 -0.00003 -0.00136 -0.00002 -0.00138 -1.79727 D4 -1.73471 -0.00048 -0.00271 -0.00058 -0.00329 -1.73800 D5 2.94488 0.00023 -0.00061 0.00063 0.00002 2.94490 D6 -0.54065 0.00041 -0.00043 0.00054 0.00010 -0.54055 D7 1.16476 0.00005 -0.00069 0.00017 -0.00052 1.16425 D8 1.22595 -0.00040 -0.00204 -0.00039 -0.00243 1.22352 D9 0.00393 -0.00001 0.00040 -0.00020 0.00020 0.00412 D10 2.96802 -0.00002 0.00032 -0.00024 0.00008 2.96810 D11 -2.95945 -0.00009 -0.00022 -0.00039 -0.00061 -2.96006 D12 0.00464 -0.00009 -0.00030 -0.00043 -0.00073 0.00391 D13 2.67116 0.00006 0.00015 0.00014 0.00029 2.67144 D14 -1.60048 -0.00008 0.00101 0.00038 0.00139 -1.59909 D15 0.50535 -0.00021 0.00091 0.00034 0.00125 0.50660 D16 -0.80035 0.00027 0.00038 -0.00004 0.00034 -0.80001 D17 1.21120 0.00013 0.00125 0.00020 0.00144 1.21264 D18 -2.96615 0.00000 0.00114 0.00016 0.00130 -2.96485 D19 0.95276 -0.00003 0.00012 0.00075 0.00087 0.95363 D20 2.96431 -0.00017 0.00098 0.00099 0.00198 2.96628 D21 -1.21304 -0.00030 0.00088 0.00096 0.00183 -1.21121 D22 -1.02105 0.00029 0.00205 0.00067 0.00272 -1.01833 D23 0.92479 0.00059 0.00168 0.00089 0.00257 0.92736 D24 3.14006 -0.00002 0.00172 0.00096 0.00267 -3.14046 D25 -1.19729 0.00027 0.00135 0.00118 0.00252 -1.19477 D26 1.09895 0.00004 0.00183 0.00069 0.00252 1.10146 D27 3.04478 0.00033 0.00146 0.00091 0.00237 3.04715 D28 0.01823 -0.00011 -0.00079 -0.00118 -0.00197 0.01626 D29 2.18715 0.00027 -0.00137 -0.00109 -0.00247 2.18468 D30 -2.06784 0.00046 -0.00152 -0.00100 -0.00252 -2.07036 D31 1.18068 0.00047 -0.00148 -0.00117 -0.00264 1.17804 D32 -2.15001 -0.00037 -0.00004 -0.00101 -0.00105 -2.15106 D33 0.01891 0.00000 -0.00062 -0.00093 -0.00155 0.01736 D34 2.04710 0.00019 -0.00076 -0.00084 -0.00160 2.04550 D35 -0.98756 0.00020 -0.00072 -0.00100 -0.00173 -0.98929 D36 2.10597 -0.00056 -0.00045 -0.00107 -0.00152 2.10445 D37 -2.00829 -0.00019 -0.00103 -0.00099 -0.00202 -2.01031 D38 0.01990 0.00000 -0.00117 -0.00090 -0.00207 0.01783 D39 -3.01476 0.00001 -0.00113 -0.00106 -0.00220 -3.01696 D40 -1.14944 -0.00064 -0.00120 -0.00107 -0.00227 -1.15171 D41 1.01948 -0.00026 -0.00178 -0.00099 -0.00277 1.01671 D42 3.04767 -0.00007 -0.00192 -0.00090 -0.00282 3.04486 D43 0.01301 -0.00006 -0.00189 -0.00106 -0.00295 0.01007 D44 2.74145 -0.00023 0.00266 0.00154 0.00420 2.74565 D45 -2.42499 -0.00073 0.00022 0.00068 0.00090 -2.42409 D46 0.91205 -0.00052 0.00203 0.00101 0.00303 0.91508 D47 -2.94680 -0.00007 0.00008 -0.00004 0.00004 -2.94677 D48 0.54356 -0.00031 0.00033 -0.00052 -0.00019 0.54337 D49 -1.21394 0.00031 -0.00179 -0.00092 -0.00272 -1.21666 D50 0.01459 -0.00007 0.00002 -0.00010 -0.00008 0.01451 D51 -2.77823 -0.00031 0.00027 -0.00058 -0.00031 -2.77854 D52 1.74745 0.00030 -0.00185 -0.00098 -0.00284 1.74461 D53 -0.53227 0.00036 0.00021 0.00137 0.00158 -0.53069 D54 -2.69822 -0.00006 0.00081 0.00128 0.00208 -2.69614 D55 1.57144 0.00020 0.00059 0.00134 0.00194 1.57338 D56 2.94411 0.00010 0.00042 0.00088 0.00129 2.94540 D57 0.77816 -0.00033 0.00101 0.00078 0.00179 0.77995 D58 -1.23536 -0.00007 0.00080 0.00085 0.00165 -1.23372 D59 0.10838 -0.00052 0.00320 0.00120 0.00440 0.11278 D60 2.21089 -0.00012 0.00248 0.00090 0.00338 2.21427 D61 -0.93793 0.00061 0.00199 0.00121 0.00320 -0.93474 D62 -2.78573 0.00036 0.00335 0.00193 0.00528 -2.78045 D63 2.39570 0.00065 0.00166 0.00056 0.00222 2.39792 D64 -1.70788 0.00186 -0.00263 -0.00007 -0.00271 -1.71059 D65 0.00420 -0.00063 -0.00205 -0.00031 -0.00236 0.00185 D66 2.72454 0.00056 -0.00098 -0.00014 -0.00112 2.72342 D67 1.85241 0.00132 -0.00150 -0.00044 -0.00194 1.85047 D68 -2.71869 -0.00117 -0.00092 -0.00068 -0.00159 -2.72028 D69 0.00165 0.00003 0.00015 -0.00051 -0.00036 0.00129 D70 1.90690 -0.00125 -0.00045 -0.00098 -0.00143 1.90547 D71 1.37159 -0.00081 -0.00072 -0.00120 -0.00191 1.36967 D72 -1.70459 -0.00051 -0.00148 -0.00049 -0.00197 -1.70656 D73 -2.23991 -0.00007 -0.00174 -0.00071 -0.00245 -2.24236 D74 -0.00394 0.00009 0.00026 0.00036 0.00062 -0.00332 D75 3.12154 0.00018 -0.00040 0.00058 0.00018 3.12172 D76 -2.75882 -0.00050 0.00083 -0.00012 0.00072 -2.75810 D77 0.36666 -0.00041 0.00017 0.00010 0.00027 0.36693 D78 -1.35638 0.00131 -0.00157 -0.00041 -0.00198 -1.35835 D79 2.25719 0.00007 -0.00253 -0.00055 -0.00308 2.25411 D80 -1.94685 -0.00024 -0.00095 -0.00009 -0.00104 -1.94789 D81 1.21176 -0.00036 -0.00076 -0.00016 -0.00091 1.21085 D82 0.00115 -0.00013 -0.00052 0.00050 -0.00002 0.00114 D83 -3.12342 -0.00025 -0.00033 0.00044 0.00011 -3.12331 D84 2.75528 0.00095 0.00006 0.00051 0.00058 2.75586 D85 -0.36929 0.00083 0.00025 0.00045 0.00070 -0.36859 D86 0.00464 -0.00017 -0.00058 -0.00005 -0.00063 0.00401 D87 -3.12420 -0.00024 -0.00006 -0.00022 -0.00028 -3.12448 D88 -0.00362 0.00019 0.00068 -0.00027 0.00041 -0.00321 D89 3.12450 0.00028 0.00053 -0.00022 0.00031 3.12481 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008262 0.001800 NO RMS Displacement 0.001885 0.001200 NO Predicted change in Energy=-1.533943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033063 -0.166606 -0.047165 2 1 0 -0.055231 -0.155330 1.053363 3 6 0 1.161987 -0.218032 -0.735332 4 1 0 2.119152 -0.232977 -0.188348 5 6 0 1.209033 -0.684755 -2.149097 6 1 0 2.083465 -0.223384 -2.680694 7 1 0 1.401076 -1.794517 -2.127845 8 6 0 -1.215008 0.093159 -0.771395 9 1 0 -2.148925 0.308857 -0.230000 10 6 0 -1.122696 0.279321 -2.135726 11 1 0 -1.985506 0.662553 -2.705066 12 6 0 -0.071722 -0.417956 -2.928008 13 1 0 0.160938 0.161877 -3.860451 14 1 0 -0.506387 -1.400824 -3.265745 15 6 0 0.004769 2.163980 -2.005741 16 6 0 1.169821 1.913055 -1.281595 17 1 0 -0.103620 2.210603 -3.091531 18 6 0 -0.917099 2.920609 -1.111316 19 1 0 2.169588 1.722635 -1.678226 20 6 0 0.985291 2.509187 0.072286 21 8 0 -0.289504 3.106613 0.136766 22 8 0 -2.033138 3.398641 -1.232616 23 8 0 1.675163 2.596363 1.074887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100810 0.000000 3 C 1.379986 2.164482 0.000000 4 H 2.157862 2.505158 1.102533 0.000000 5 C 2.495876 3.483448 1.489556 2.208384 0.000000 6 H 3.379110 4.303700 2.152576 2.492620 1.122537 7 H 3.006007 3.863658 2.116970 2.591465 1.126457 8 C 1.410312 2.176367 2.397550 3.400432 2.894683 9 H 2.176319 2.499209 3.390444 4.302534 3.993254 10 C 2.397549 3.390973 2.725480 3.816322 2.523208 11 H 3.400585 4.303567 3.816018 4.897353 3.511327 12 C 2.892045 3.990058 2.523854 3.512817 1.522569 13 H 3.832321 4.928785 3.303453 4.180294 2.178077 14 H 3.479452 4.517687 3.253531 4.210427 2.168484 15 C 3.044517 3.839390 2.937188 3.676811 3.096141 16 C 2.701062 3.351269 2.199999 2.588798 2.739108 17 H 3.863193 4.772853 3.612714 4.397758 3.315771 18 C 3.383021 3.858763 3.783521 4.473902 4.312317 19 H 3.328853 3.992262 2.381281 2.459004 2.634372 20 C 2.865516 3.024045 2.849770 2.978764 3.896905 21 O 3.288397 3.396366 3.731037 4.130398 4.673890 22 O 4.256358 4.665676 4.851437 5.614327 5.293934 23 O 3.436719 3.250621 3.385418 3.130185 4.623536 6 7 8 9 10 6 H 0.000000 7 H 1.799932 0.000000 8 C 3.824337 3.499596 0.000000 9 H 4.919584 4.541861 1.100834 0.000000 10 C 3.290771 3.266542 1.380065 2.164674 0.000000 11 H 4.164374 4.223661 2.157999 2.505546 1.102477 12 C 2.178040 2.168943 2.493857 3.481706 1.489447 13 H 2.288311 2.892636 3.382339 4.305490 2.153180 14 H 2.904477 2.255709 2.992643 3.851843 2.116523 15 C 3.236672 4.199319 2.701808 3.351587 2.200002 16 C 2.712305 3.809949 3.042982 3.833194 2.941812 17 H 3.297942 4.385634 3.331934 3.998534 2.383680 18 C 4.620717 5.351605 2.863350 3.019165 2.840438 19 H 2.190742 3.628102 3.864328 4.769243 3.623755 20 C 4.031356 4.851322 3.374953 3.841372 3.780375 21 O 4.965676 5.657525 3.280582 3.379260 3.721828 22 O 5.671192 6.290005 3.436318 3.250448 3.372636 23 O 4.714029 5.441732 4.245925 4.643173 4.848168 11 12 13 14 15 11 H 0.000000 12 C 2.209020 0.000000 13 H 2.488536 1.122403 0.000000 14 H 2.599939 1.126512 1.800287 0.000000 15 C 2.589311 2.742776 2.733634 3.815327 0.000000 16 C 3.680504 3.112188 3.276426 4.210501 1.394524 17 H 2.467248 2.633834 2.204202 3.637991 1.092182 18 C 2.963166 3.893719 4.041103 4.846136 1.490746 19 H 4.409420 3.341790 3.351529 4.408748 2.233494 20 C 4.466473 4.322871 4.653585 5.353107 2.323530 21 O 4.114105 4.675773 4.985189 5.651647 2.359129 22 O 3.107500 4.613884 4.711277 5.431340 2.505030 23 O 5.606083 5.306684 5.707641 6.291085 3.530926 16 17 18 19 20 16 C 0.000000 17 H 2.232947 0.000000 18 C 2.323660 2.255462 0.000000 19 H 1.092296 2.720849 3.359192 0.000000 20 C 1.490779 3.359259 2.277998 2.255109 0.000000 21 O 2.359228 3.355486 1.409319 3.355104 1.409318 22 O 3.531050 2.930877 1.220152 4.546479 3.406584 23 O 2.505053 4.546638 3.406529 2.930442 1.220135 21 22 23 21 O 0.000000 22 O 2.236235 0.000000 23 O 2.236144 4.440689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.824822 -0.713117 1.421158 2 1 0 -0.290749 -1.261863 2.211997 3 6 0 -1.318036 -1.365542 0.309653 4 1 0 -1.169291 -2.451410 0.189879 5 6 0 -2.401472 -0.758936 -0.513130 6 1 0 -2.339318 -1.130443 -1.570585 7 1 0 -3.381409 -1.133669 -0.103005 8 6 0 -0.820625 0.697181 1.425899 9 1 0 -0.280002 1.237315 2.218247 10 6 0 -1.314316 1.359914 0.320623 11 1 0 -1.161237 2.445902 0.208147 12 6 0 -2.406982 0.763539 -0.497221 13 1 0 -2.365905 1.157596 -1.547374 14 1 0 -3.382308 1.121665 -0.061888 15 6 0 0.280402 0.695225 -1.041388 16 6 0 0.285619 -0.699289 -1.041049 17 1 0 -0.182737 1.356087 -1.777338 18 6 0 1.460248 1.141696 -0.247062 19 1 0 -0.170957 -1.364736 -1.777141 20 6 0 1.467836 -1.136288 -0.244924 21 8 0 2.150833 0.005428 0.220024 22 8 0 1.934542 2.224946 0.053578 23 8 0 1.949225 -2.215716 0.058112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581653 0.8606018 0.6514841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8490204595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523837757405E-01 A.U. after 11 cycles Convg = 0.4710D-08 -V/T = 0.9989 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 0.000052097 0.000005834 -0.000037773 2 1 -0.000005476 0.000039304 0.000003623 3 6 0.000046422 -0.010771646 0.002744235 4 1 -0.000040244 -0.000116201 0.000036882 5 6 -0.000018599 -0.000022905 0.000036739 6 1 0.000010827 -0.000038505 -0.000003936 7 1 -0.000018115 -0.000001828 0.000011105 8 6 -0.000029229 0.000026515 -0.000013669 9 1 0.000009926 -0.000011376 0.000008096 10 6 -0.005740067 -0.009669411 -0.000688709 11 1 -0.000008478 -0.000024255 0.000005510 12 6 0.000138856 0.000049904 0.000095752 13 1 -0.000013596 0.000048019 0.000031030 14 1 -0.000068587 0.000038894 -0.000053849 15 6 0.005727132 0.009731253 0.000660779 16 6 0.000006599 0.010811585 -0.002844488 17 1 -0.000009662 -0.000076958 0.000009333 18 6 0.000030246 -0.000042100 -0.000018487 19 1 -0.000073774 0.000040941 0.000014295 20 6 0.000013602 -0.000005713 -0.000008797 21 8 -0.000010496 -0.000019860 0.000010579 22 8 0.000002734 0.000009740 0.000004058 23 8 -0.000002117 -0.000001230 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010811585 RMS 0.002701281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007189089 RMS 0.000950830 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.25D-06 DEPred=-1.53D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.9538D+00 6.4470D-02 Trust test= 1.47D+00 RLast= 2.15D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00906 0.01014 0.01278 0.01550 Eigenvalues --- 0.01891 0.02034 0.02150 0.02346 0.02384 Eigenvalues --- 0.02449 0.03211 0.03432 0.03532 0.03625 Eigenvalues --- 0.04085 0.04541 0.04834 0.05088 0.05224 Eigenvalues --- 0.05451 0.06608 0.06762 0.07797 0.08232 Eigenvalues --- 0.08882 0.09498 0.11083 0.11428 0.12422 Eigenvalues --- 0.14486 0.15381 0.15889 0.16167 0.17121 Eigenvalues --- 0.24473 0.24986 0.25601 0.26003 0.27982 Eigenvalues --- 0.28386 0.30916 0.30981 0.31150 0.31217 Eigenvalues --- 0.31610 0.31986 0.33263 0.33475 0.33750 Eigenvalues --- 0.33817 0.35147 0.35810 0.38789 0.42833 Eigenvalues --- 0.45439 0.51068 0.59069 0.62265 0.95328 Eigenvalues --- 1.049701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.18956531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71009 -0.77231 -0.12922 0.20096 -0.00952 Iteration 1 RMS(Cart)= 0.00147548 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08023 0.00000 0.00004 0.00001 0.00004 2.08027 R2 2.60780 0.00035 -0.00008 -0.00002 -0.00010 2.60770 R3 2.66510 0.00088 -0.00008 0.00011 0.00003 2.66514 R4 2.08349 -0.00002 -0.00001 -0.00001 -0.00002 2.08347 R5 2.81485 -0.00038 0.00017 -0.00024 -0.00007 2.81479 R6 4.15740 0.00719 0.00000 0.00000 0.00000 4.15740 R7 4.49997 0.00272 -0.00083 0.00016 -0.00067 4.49930 R8 2.12129 -0.00001 0.00006 -0.00004 0.00002 2.12131 R9 2.12869 0.00000 -0.00015 0.00001 -0.00014 2.12855 R10 2.87724 0.00040 0.00005 0.00002 0.00007 2.87731 R11 4.97824 0.00131 -0.00220 -0.00074 -0.00295 4.97529 R12 2.08027 -0.00001 -0.00002 0.00001 -0.00001 2.08026 R13 2.60794 0.00042 0.00001 -0.00014 -0.00013 2.60781 R14 2.08338 0.00000 -0.00002 -0.00001 -0.00003 2.08335 R15 2.81465 -0.00060 0.00007 -0.00014 -0.00006 2.81458 R16 4.15740 0.00676 0.00000 0.00000 0.00000 4.15740 R17 4.50450 0.00276 -0.00028 -0.00003 -0.00031 4.50419 R18 2.12103 0.00000 0.00012 -0.00005 0.00007 2.12110 R19 2.12880 0.00001 -0.00015 0.00007 -0.00008 2.12872 R20 4.97722 0.00147 0.00171 0.00029 0.00200 4.97922 R21 2.63527 -0.00113 -0.00011 -0.00006 -0.00017 2.63510 R22 2.06392 -0.00060 0.00006 -0.00003 0.00003 2.06395 R23 2.81710 -0.00005 -0.00003 0.00001 -0.00001 2.81709 R24 2.06414 -0.00101 -0.00008 -0.00013 -0.00021 2.06393 R25 2.81716 0.00010 -0.00004 -0.00004 -0.00008 2.81709 R26 2.66323 -0.00019 0.00003 -0.00004 -0.00001 2.66322 R27 2.30575 0.00000 -0.00002 0.00000 -0.00002 2.30573 R28 2.66323 -0.00011 -0.00005 -0.00002 -0.00007 2.66315 R29 2.30572 0.00000 0.00000 0.00000 0.00001 2.30573 A1 2.11340 -0.00001 -0.00016 0.00000 -0.00016 2.11324 A2 2.08820 -0.00003 0.00004 -0.00008 -0.00004 2.08816 A3 2.06751 0.00005 0.00022 0.00006 0.00028 2.06779 A4 2.10008 0.00025 -0.00011 -0.00006 -0.00017 2.09991 A5 2.10869 -0.00024 0.00003 -0.00010 -0.00007 2.10863 A6 1.66173 0.00036 -0.00071 -0.00002 -0.00073 1.66100 A7 2.13355 -0.00023 -0.00057 -0.00002 -0.00059 2.13295 A8 2.02551 0.00003 0.00003 0.00003 0.00006 2.02557 A9 1.70442 -0.00008 0.00095 0.00046 0.00141 1.70583 A10 1.41025 0.00043 0.00137 0.00073 0.00210 1.41235 A11 1.63858 -0.00044 -0.00008 -0.00005 -0.00013 1.63846 A12 1.92335 0.00004 -0.00029 -0.00003 -0.00032 1.92303 A13 1.87147 -0.00056 0.00052 -0.00025 0.00028 1.87175 A14 1.98676 0.00028 -0.00015 0.00003 -0.00012 1.98664 A15 1.85568 0.00009 0.00053 -0.00014 0.00039 1.85607 A16 1.91875 0.00005 -0.00035 0.00020 -0.00016 1.91859 A17 0.95821 -0.00015 -0.00021 0.00036 0.00015 0.95837 A18 1.90254 0.00008 -0.00019 0.00017 -0.00002 1.90252 A19 2.55849 0.00026 0.00149 0.00074 0.00223 2.56072 A20 1.81113 -0.00036 -0.00139 -0.00089 -0.00227 1.80886 A21 2.08810 -0.00004 -0.00006 0.00002 -0.00003 2.08806 A22 2.06742 0.00007 -0.00002 -0.00001 -0.00003 2.06738 A23 2.11357 -0.00003 0.00007 -0.00001 0.00006 2.11363 A24 2.10026 0.00021 0.00008 0.00000 0.00008 2.10034 A25 2.10588 -0.00020 0.00007 0.00016 0.00024 2.10612 A26 2.13447 -0.00023 -0.00025 -0.00027 -0.00051 2.13396 A27 2.02668 0.00006 -0.00012 -0.00009 -0.00021 2.02647 A28 1.41605 0.00029 -0.00066 -0.00014 -0.00079 1.41526 A29 1.98609 0.00031 0.00023 0.00009 0.00032 1.98641 A30 1.91894 0.00013 -0.00029 0.00012 -0.00017 1.91877 A31 1.90187 0.00008 0.00008 0.00016 0.00024 1.90211 A32 1.78936 -0.00016 0.00143 0.00087 0.00229 1.79165 A33 1.92445 0.00005 -0.00027 -0.00011 -0.00038 1.92407 A34 1.87095 -0.00066 0.00017 -0.00021 -0.00005 1.87090 A35 1.85630 0.00006 0.00009 -0.00006 0.00003 1.85633 A36 0.97081 -0.00015 -0.00066 -0.00045 -0.00111 0.96970 A37 2.58197 0.00008 -0.00154 -0.00104 -0.00257 2.57939 A38 2.22286 0.00009 0.00062 -0.00009 0.00052 2.22339 A39 1.87172 0.00031 0.00001 -0.00006 -0.00005 1.87167 A40 2.10998 -0.00018 -0.00041 0.00006 -0.00034 2.10964 A41 1.87576 -0.00039 0.00109 0.00016 0.00125 1.87702 A42 1.73292 0.00135 -0.00092 -0.00050 -0.00143 1.73149 A43 2.22369 0.00028 -0.00048 0.00006 -0.00042 2.22327 A44 1.87154 -0.00013 0.00006 0.00001 0.00007 1.87161 A45 2.10921 0.00030 0.00053 0.00001 0.00054 2.10975 A46 1.16931 0.00211 0.00012 0.00002 0.00013 1.16944 A47 1.46507 0.00166 -0.00053 -0.00036 -0.00090 1.46417 A48 1.89964 -0.00006 -0.00007 0.00009 0.00003 1.89966 A49 2.35298 0.00004 0.00002 0.00001 0.00003 2.35301 A50 2.03047 0.00003 0.00004 -0.00010 -0.00006 2.03041 A51 1.46105 0.00198 0.00099 0.00024 0.00124 1.46229 A52 1.89973 0.00012 -0.00006 0.00007 0.00000 1.89973 A53 2.35299 -0.00006 -0.00001 0.00000 -0.00001 2.35298 A54 2.03036 -0.00006 0.00008 -0.00007 0.00001 2.03037 A55 1.88215 -0.00025 0.00006 -0.00011 -0.00005 1.88210 D1 -0.01661 0.00017 0.00012 0.00072 0.00084 -0.01577 D2 2.78112 0.00033 -0.00001 0.00029 0.00028 2.78140 D3 -1.79727 -0.00001 -0.00054 0.00021 -0.00033 -1.79760 D4 -1.73800 -0.00044 -0.00128 -0.00022 -0.00150 -1.73950 D5 2.94490 0.00023 0.00076 0.00055 0.00131 2.94621 D6 -0.54055 0.00040 0.00063 0.00012 0.00075 -0.53980 D7 1.16425 0.00005 0.00010 0.00004 0.00014 1.16439 D8 1.22352 -0.00038 -0.00064 -0.00039 -0.00103 1.22249 D9 0.00412 -0.00002 -0.00011 -0.00049 -0.00060 0.00352 D10 2.96810 -0.00001 -0.00018 -0.00046 -0.00064 2.96746 D11 -2.96006 -0.00008 -0.00072 -0.00033 -0.00105 -2.96111 D12 0.00391 -0.00007 -0.00079 -0.00030 -0.00109 0.00283 D13 2.67144 0.00010 -0.00044 0.00097 0.00053 2.67198 D14 -1.59909 -0.00009 0.00033 0.00065 0.00099 -1.59811 D15 0.50660 -0.00021 0.00037 0.00071 0.00108 0.50768 D16 -0.80001 0.00030 -0.00059 0.00055 -0.00005 -0.80006 D17 1.21264 0.00011 0.00018 0.00023 0.00041 1.21305 D18 -2.96485 -0.00001 0.00021 0.00029 0.00050 -2.96435 D19 0.95363 -0.00001 0.00044 0.00104 0.00148 0.95511 D20 2.96628 -0.00020 0.00121 0.00072 0.00193 2.96821 D21 -1.21121 -0.00032 0.00125 0.00078 0.00202 -1.20919 D22 -1.01833 0.00031 0.00087 0.00092 0.00178 -1.01655 D23 0.92736 0.00059 0.00089 0.00077 0.00165 0.92901 D24 -3.14046 -0.00001 0.00095 0.00089 0.00184 -3.13862 D25 -1.19477 0.00027 0.00097 0.00075 0.00171 -1.19306 D26 1.10146 0.00005 0.00079 0.00081 0.00160 1.10306 D27 3.04715 0.00033 0.00081 0.00066 0.00147 3.04862 D28 0.01626 -0.00011 -0.00118 -0.00127 -0.00245 0.01381 D29 2.18468 0.00028 -0.00159 -0.00126 -0.00285 2.18183 D30 -2.07036 0.00047 -0.00160 -0.00118 -0.00277 -2.07313 D31 1.17804 0.00048 -0.00129 -0.00103 -0.00232 1.17571 D32 -2.15106 -0.00040 -0.00041 -0.00141 -0.00182 -2.15288 D33 0.01736 -0.00001 -0.00082 -0.00140 -0.00222 0.01514 D34 2.04550 0.00018 -0.00083 -0.00131 -0.00214 2.04336 D35 -0.98929 0.00019 -0.00052 -0.00117 -0.00169 -0.99098 D36 2.10445 -0.00059 -0.00074 -0.00145 -0.00219 2.10226 D37 -2.01031 -0.00020 -0.00115 -0.00144 -0.00259 -2.01290 D38 0.01783 -0.00001 -0.00116 -0.00135 -0.00251 0.01531 D39 -3.01696 0.00000 -0.00086 -0.00121 -0.00206 -3.01902 D40 -1.15171 -0.00066 -0.00103 -0.00126 -0.00229 -1.15400 D41 1.01671 -0.00027 -0.00144 -0.00125 -0.00269 1.01403 D42 3.04486 -0.00008 -0.00145 -0.00116 -0.00261 3.04225 D43 0.01007 -0.00007 -0.00114 -0.00102 -0.00216 0.00791 D44 2.74565 -0.00024 0.00167 0.00182 0.00349 2.74914 D45 -2.42409 -0.00073 0.00024 0.00108 0.00132 -2.42277 D46 0.91508 -0.00053 0.00120 0.00096 0.00216 0.91725 D47 -2.94677 -0.00009 -0.00006 -0.00011 -0.00017 -2.94693 D48 0.54337 -0.00032 -0.00014 -0.00035 -0.00048 0.54289 D49 -1.21666 0.00031 -0.00107 -0.00048 -0.00155 -1.21821 D50 0.01451 -0.00008 -0.00014 -0.00007 -0.00021 0.01430 D51 -2.77854 -0.00031 -0.00022 -0.00031 -0.00053 -2.77907 D52 1.74461 0.00031 -0.00115 -0.00045 -0.00159 1.74302 D53 -0.53069 0.00035 0.00114 0.00114 0.00228 -0.52841 D54 -2.69614 -0.00008 0.00156 0.00101 0.00257 -2.69358 D55 1.57338 0.00019 0.00150 0.00126 0.00275 1.57613 D56 2.94540 0.00010 0.00102 0.00090 0.00192 2.94732 D57 0.77995 -0.00033 0.00145 0.00077 0.00221 0.78216 D58 -1.23372 -0.00006 0.00138 0.00102 0.00240 -1.23132 D59 0.11278 -0.00052 0.00172 0.00097 0.00269 0.11546 D60 2.21427 -0.00013 0.00135 0.00083 0.00218 2.21645 D61 -0.93474 0.00060 0.00142 0.00089 0.00232 -0.93242 D62 -2.78045 0.00035 0.00273 0.00133 0.00406 -2.77639 D63 2.39792 0.00064 0.00150 0.00082 0.00232 2.40023 D64 -1.71059 0.00186 -0.00029 -0.00089 -0.00118 -1.71177 D65 0.00185 -0.00063 -0.00016 -0.00059 -0.00075 0.00110 D66 2.72342 0.00056 0.00028 -0.00040 -0.00012 2.72330 D67 1.85047 0.00133 -0.00072 -0.00068 -0.00140 1.84908 D68 -2.72028 -0.00116 -0.00058 -0.00038 -0.00096 -2.72124 D69 0.00129 0.00002 -0.00015 -0.00018 -0.00033 0.00096 D70 1.90547 -0.00124 -0.00126 -0.00015 -0.00141 1.90406 D71 1.36967 -0.00079 -0.00149 -0.00033 -0.00182 1.36786 D72 -1.70656 -0.00052 -0.00064 -0.00043 -0.00107 -1.70763 D73 -2.24236 -0.00007 -0.00088 -0.00060 -0.00148 -2.24384 D74 -0.00332 0.00008 0.00024 0.00002 0.00026 -0.00306 D75 3.12172 0.00018 -0.00016 0.00004 -0.00012 3.12159 D76 -2.75810 -0.00048 -0.00044 0.00026 -0.00018 -2.75828 D77 0.36693 -0.00038 -0.00084 0.00028 -0.00056 0.36637 D78 -1.35835 0.00133 -0.00110 -0.00046 -0.00157 -1.35992 D79 2.25411 0.00009 -0.00145 -0.00069 -0.00213 2.25198 D80 -1.94789 -0.00020 -0.00083 0.00032 -0.00052 -1.94841 D81 1.21085 -0.00034 -0.00093 0.00030 -0.00063 1.21022 D82 0.00114 -0.00012 0.00001 0.00029 0.00030 0.00144 D83 -3.12331 -0.00026 -0.00009 0.00028 0.00019 -3.12312 D84 2.75586 0.00097 0.00013 0.00049 0.00061 2.75647 D85 -0.36859 0.00083 0.00002 0.00047 0.00050 -0.36809 D86 0.00401 -0.00016 -0.00024 0.00017 -0.00007 0.00394 D87 -3.12448 -0.00024 0.00008 0.00015 0.00023 -3.12424 D88 -0.00321 0.00018 0.00014 -0.00028 -0.00014 -0.00335 D89 3.12481 0.00029 0.00022 -0.00027 -0.00004 3.12477 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005894 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-8.271859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033249 -0.165308 -0.047143 2 1 0 -0.055727 -0.152862 1.053389 3 6 0 1.162053 -0.217714 -0.734696 4 1 0 2.118848 -0.233071 -0.187096 5 6 0 1.209484 -0.685617 -2.148021 6 1 0 2.084719 -0.225265 -2.679206 7 1 0 1.400044 -1.795545 -2.126062 8 6 0 -1.215112 0.093341 -0.771938 9 1 0 -2.149325 0.308768 -0.230962 10 6 0 -1.122390 0.278828 -2.136264 11 1 0 -1.985208 0.661066 -2.706231 12 6 0 -0.070434 -0.417570 -2.927952 13 1 0 0.163454 0.163822 -3.859162 14 1 0 -0.504921 -1.399728 -3.267832 15 6 0 0.003233 2.164562 -2.005892 16 6 0 1.168824 1.912836 -1.283062 17 1 0 -0.106739 2.211991 -3.091503 18 6 0 -0.917597 2.920678 -1.109977 19 1 0 2.167757 1.721760 -1.681169 20 6 0 0.985947 2.508302 0.071293 21 8 0 -0.288657 3.105850 0.137546 22 8 0 -2.033589 3.399160 -1.229820 23 8 0 1.676968 2.594791 1.073164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100833 0.000000 3 C 1.379935 2.164357 0.000000 4 H 2.157706 2.504797 1.102523 0.000000 5 C 2.495755 3.483334 1.489520 2.208386 0.000000 6 H 3.378925 4.303372 2.152321 2.492356 1.122549 7 H 3.005645 3.863494 2.117094 2.591832 1.126382 8 C 1.410329 2.176375 2.397719 3.400569 2.894658 9 H 2.176308 2.499163 3.390599 4.302652 3.993184 10 C 2.397480 3.390872 2.725734 3.816663 2.523475 11 H 3.400557 4.303501 3.816341 4.897836 3.511582 12 C 2.892072 3.990159 2.523755 3.512732 1.522607 13 H 3.831254 4.927625 3.302281 4.179134 2.178010 14 H 3.481250 4.519890 3.254649 4.211436 2.168667 15 C 3.044063 3.838376 2.938374 3.678653 3.098187 16 C 2.700214 3.350468 2.199999 2.590098 2.738935 17 H 3.863299 4.772344 3.614947 4.400812 3.319447 18 C 3.381567 3.856115 3.783554 4.474130 4.313626 19 H 3.327986 3.991979 2.380927 2.460897 2.632813 20 C 2.863735 3.021819 2.848121 2.977475 3.895695 21 O 3.286308 3.392967 3.729805 4.129148 4.673699 22 O 4.255058 4.662815 4.851706 5.614544 5.295849 23 O 3.434833 3.248418 3.382851 3.127350 4.621218 6 7 8 9 10 6 H 0.000000 7 H 1.800146 0.000000 8 C 3.824665 3.498654 0.000000 9 H 4.919982 4.540656 1.100827 0.000000 10 C 3.291571 3.265854 1.379995 2.164641 0.000000 11 H 4.165407 4.222732 2.157974 2.505596 1.102463 12 C 2.177967 2.168905 2.493935 3.481826 1.489413 13 H 2.288000 2.893426 3.381769 4.305089 2.152905 14 H 2.903804 2.255926 2.993846 3.853000 2.116428 15 C 3.239939 4.200948 2.701289 3.350800 2.200003 16 C 2.712851 3.810013 3.042196 3.832762 2.940679 17 H 3.303436 4.388942 3.331298 3.997139 2.383515 18 C 4.623130 5.352256 2.862974 3.018592 2.841579 19 H 2.189493 3.627499 3.862933 4.768317 3.621357 20 C 4.030500 4.850045 3.374572 3.841776 3.780072 21 O 4.966219 5.656792 3.280349 3.379579 3.722549 22 O 5.674295 6.291108 3.436277 3.249867 3.374669 23 O 4.711609 5.439373 4.245678 4.644046 4.847733 11 12 13 14 15 11 H 0.000000 12 C 2.208840 0.000000 13 H 2.488623 1.122440 0.000000 14 H 2.598753 1.126469 1.800302 0.000000 15 C 2.589377 2.742813 2.731893 3.815086 0.000000 16 C 3.679708 3.110019 3.272019 4.208779 1.394435 17 H 2.466262 2.634892 2.203928 3.637878 1.092197 18 C 2.965411 3.894434 4.040661 4.846911 1.490739 19 H 4.407146 3.337769 3.344855 4.405042 2.233087 20 C 4.467066 4.321127 4.649899 5.352116 2.323484 21 O 4.116105 4.675402 4.983333 5.651868 2.359142 22 O 3.111155 4.615739 4.712520 5.433198 2.505027 23 O 5.606661 5.304400 5.703348 6.289760 3.530874 16 17 18 19 20 16 C 0.000000 17 H 2.233162 0.000000 18 C 2.323543 2.255254 0.000000 19 H 1.092184 2.720790 3.359028 0.000000 20 C 1.490738 3.359322 2.277923 2.255315 0.000000 21 O 2.359165 3.355419 1.409315 3.355205 1.409279 22 O 3.530926 2.930526 1.220141 4.546283 3.406482 23 O 2.505010 4.546713 3.406475 2.930770 1.220138 21 22 23 21 O 0.000000 22 O 2.236182 0.000000 23 O 2.236122 4.440605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.823822 -0.711246 1.421154 2 1 0 -0.288926 -1.259497 2.211812 3 6 0 -1.318302 -1.364592 0.310817 4 1 0 -1.170376 -2.450709 0.192388 5 6 0 -2.402332 -0.758405 -0.511428 6 1 0 -2.341423 -1.131559 -1.568387 7 1 0 -3.382111 -1.131394 -0.099547 8 6 0 -0.819882 0.699071 1.425234 9 1 0 -0.279131 1.239641 2.217189 10 6 0 -1.313948 1.361124 0.319805 11 1 0 -1.161292 2.447097 0.206754 12 6 0 -2.406244 0.764138 -0.498028 13 1 0 -2.363270 1.156254 -1.548871 14 1 0 -3.381646 1.124262 -0.064629 15 6 0 0.281350 0.696157 -1.041392 16 6 0 0.284204 -0.698275 -1.041216 17 1 0 -0.180514 1.358352 -1.776969 18 6 0 1.461814 1.140466 -0.246787 19 1 0 -0.174171 -1.362430 -1.777190 20 6 0 1.465738 -1.137453 -0.245351 21 8 0 2.150558 0.002961 0.219993 22 8 0 1.938009 2.222823 0.054024 23 8 0 1.945360 -2.217775 0.057308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582709 0.8607997 0.6515644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8680790195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523851784369E-01 A.U. after 12 cycles Convg = 0.3344D-08 -V/T = 0.9989 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 0.000041414 -0.000070222 0.000026935 2 1 -0.000014990 0.000042507 -0.000001014 3 6 -0.000021323 -0.010862647 0.002768321 4 1 -0.000021023 -0.000057132 0.000020960 5 6 -0.000078460 0.000058839 -0.000004429 6 1 0.000020591 -0.000084036 -0.000023742 7 1 0.000004653 -0.000024855 0.000020024 8 6 -0.000035925 0.000039718 0.000005845 9 1 0.000005600 -0.000007861 0.000008693 10 6 -0.005762537 -0.009697293 -0.000681745 11 1 -0.000025283 -0.000020692 0.000005890 12 6 0.000168136 0.000081334 0.000042173 13 1 -0.000009007 0.000023631 0.000020608 14 1 -0.000054091 0.000011359 -0.000049827 15 6 0.005660111 0.009715546 0.000639129 16 6 0.000055436 0.010886938 -0.002862514 17 1 0.000019933 -0.000088770 0.000018570 18 6 0.000012280 -0.000002539 -0.000018088 19 1 0.000021612 0.000058349 0.000021055 20 6 0.000055904 0.000000009 0.000015784 21 8 -0.000028058 -0.000011011 0.000018323 22 8 -0.000023553 0.000005687 -0.000000751 23 8 0.000008578 0.000003143 0.000009799 ------------------------------------------------------------------- Cartesian Forces: Max 0.010886938 RMS 0.002710763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007228047 RMS 0.000955575 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.40D-06 DEPred=-8.27D-07 R= 1.70D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.9538D+00 5.1994D-02 Trust test= 1.70D+00 RLast= 1.73D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00831 0.00916 0.01201 0.01335 Eigenvalues --- 0.01955 0.02043 0.02223 0.02319 0.02382 Eigenvalues --- 0.02517 0.03228 0.03262 0.03521 0.03915 Eigenvalues --- 0.04069 0.04742 0.04837 0.05123 0.05214 Eigenvalues --- 0.05464 0.06619 0.06671 0.07615 0.08355 Eigenvalues --- 0.08919 0.09735 0.10938 0.11506 0.12553 Eigenvalues --- 0.14442 0.15439 0.15869 0.16288 0.17085 Eigenvalues --- 0.24503 0.24985 0.25656 0.26311 0.28110 Eigenvalues --- 0.28461 0.30959 0.31028 0.31153 0.31286 Eigenvalues --- 0.31609 0.31892 0.33309 0.33505 0.33740 Eigenvalues --- 0.33818 0.35101 0.35995 0.38806 0.42849 Eigenvalues --- 0.45584 0.51231 0.60498 0.62499 0.95342 Eigenvalues --- 1.056021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.14737584D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10465 -1.21591 -0.20080 0.37373 -0.06167 Iteration 1 RMS(Cart)= 0.00175377 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08027 0.00000 0.00005 -0.00003 0.00003 2.08030 R2 2.60770 0.00040 -0.00010 0.00000 -0.00010 2.60760 R3 2.66514 0.00089 0.00014 -0.00010 0.00004 2.66518 R4 2.08347 -0.00001 -0.00002 0.00000 -0.00002 2.08345 R5 2.81479 -0.00035 -0.00008 0.00010 0.00002 2.81481 R6 4.15740 0.00723 0.00000 0.00000 0.00000 4.15740 R7 4.49930 0.00276 -0.00056 0.00030 -0.00026 4.49903 R8 2.12131 -0.00001 0.00003 -0.00002 0.00001 2.12132 R9 2.12855 0.00003 -0.00007 0.00005 -0.00002 2.12854 R10 2.87731 0.00039 0.00010 -0.00033 -0.00023 2.87708 R11 4.97529 0.00134 -0.00189 -0.00029 -0.00218 4.97311 R12 2.08026 0.00000 -0.00001 0.00000 -0.00001 2.08025 R13 2.60781 0.00045 -0.00011 0.00006 -0.00005 2.60776 R14 2.08335 0.00001 -0.00001 0.00005 0.00003 2.08338 R15 2.81458 -0.00055 -0.00008 0.00019 0.00012 2.81470 R16 4.15740 0.00679 0.00000 0.00000 0.00000 4.15740 R17 4.50419 0.00277 -0.00067 0.00004 -0.00063 4.50356 R18 2.12110 -0.00001 0.00004 0.00002 0.00006 2.12117 R19 2.12872 0.00003 -0.00001 0.00001 0.00000 2.12872 R20 4.97922 0.00146 0.00031 0.00009 0.00039 4.97962 R21 2.63510 -0.00108 -0.00008 0.00005 -0.00003 2.63507 R22 2.06395 -0.00060 -0.00002 0.00001 -0.00001 2.06394 R23 2.81709 -0.00001 -0.00002 0.00000 -0.00002 2.81707 R24 2.06393 -0.00097 -0.00020 0.00012 -0.00008 2.06385 R25 2.81709 0.00013 -0.00001 0.00001 0.00000 2.81709 R26 2.66322 -0.00016 0.00005 0.00001 0.00006 2.66328 R27 2.30573 0.00002 0.00001 -0.00001 0.00001 2.30574 R28 2.66315 -0.00007 -0.00001 0.00005 0.00003 2.66319 R29 2.30573 0.00001 0.00003 -0.00001 0.00002 2.30574 A1 2.11324 0.00001 -0.00013 0.00014 0.00001 2.11325 A2 2.08816 -0.00003 -0.00009 -0.00009 -0.00018 2.08798 A3 2.06779 0.00003 0.00026 -0.00009 0.00017 2.06797 A4 2.09991 0.00025 -0.00022 -0.00009 -0.00031 2.09960 A5 2.10863 -0.00024 -0.00004 -0.00002 -0.00007 2.10856 A6 1.66100 0.00038 -0.00078 0.00021 -0.00057 1.66043 A7 2.13295 -0.00020 -0.00069 0.00024 -0.00045 2.13250 A8 2.02557 0.00003 0.00006 -0.00001 0.00005 2.02562 A9 1.70583 -0.00011 0.00147 0.00015 0.00163 1.70745 A10 1.41235 0.00040 0.00191 0.00036 0.00227 1.41462 A11 1.63846 -0.00045 -0.00004 0.00001 -0.00004 1.63842 A12 1.92303 0.00005 -0.00028 0.00025 -0.00003 1.92299 A13 1.87175 -0.00058 0.00008 -0.00008 0.00000 1.87175 A14 1.98664 0.00029 -0.00004 0.00002 -0.00002 1.98662 A15 1.85607 0.00008 0.00019 -0.00019 0.00001 1.85608 A16 1.91859 0.00005 -0.00004 -0.00003 -0.00006 1.91853 A17 0.95837 -0.00015 0.00036 0.00057 0.00093 0.95930 A18 1.90252 0.00008 0.00011 0.00000 0.00011 1.90263 A19 2.56072 0.00023 0.00174 0.00077 0.00251 2.56323 A20 1.80886 -0.00033 -0.00185 -0.00075 -0.00261 1.80625 A21 2.08806 -0.00004 -0.00005 -0.00005 -0.00010 2.08796 A22 2.06738 0.00007 -0.00002 0.00001 -0.00001 2.06737 A23 2.11363 -0.00003 0.00007 0.00007 0.00014 2.11377 A24 2.10034 0.00020 0.00004 -0.00010 -0.00006 2.10028 A25 2.10612 -0.00020 0.00027 0.00024 0.00051 2.10662 A26 2.13396 -0.00022 -0.00045 -0.00016 -0.00060 2.13336 A27 2.02647 0.00006 -0.00019 -0.00005 -0.00024 2.02623 A28 1.41526 0.00030 -0.00034 -0.00009 -0.00042 1.41484 A29 1.98641 0.00030 0.00027 -0.00003 0.00024 1.98665 A30 1.91877 0.00013 -0.00004 -0.00008 -0.00012 1.91865 A31 1.90211 0.00007 0.00032 -0.00005 0.00028 1.90239 A32 1.79165 -0.00017 0.00189 0.00085 0.00274 1.79440 A33 1.92407 0.00006 -0.00033 0.00012 -0.00021 1.92386 A34 1.87090 -0.00065 -0.00020 0.00011 -0.00009 1.87082 A35 1.85633 0.00006 -0.00003 -0.00009 -0.00012 1.85621 A36 0.96970 -0.00013 -0.00112 -0.00043 -0.00156 0.96814 A37 2.57939 0.00010 -0.00227 -0.00086 -0.00314 2.57626 A38 2.22339 0.00008 0.00027 -0.00013 0.00014 2.22353 A39 1.87167 0.00032 -0.00001 0.00002 0.00001 1.87168 A40 2.10964 -0.00018 -0.00002 0.00001 -0.00002 2.10962 A41 1.87702 -0.00041 0.00094 0.00002 0.00096 1.87797 A42 1.73149 0.00137 -0.00100 -0.00043 -0.00143 1.73006 A43 2.22327 0.00030 -0.00020 0.00009 -0.00011 2.22316 A44 1.87161 -0.00013 0.00005 0.00001 0.00006 1.87167 A45 2.10975 0.00029 0.00027 -0.00001 0.00026 2.11002 A46 1.16944 0.00212 0.00029 -0.00001 0.00027 1.16971 A47 1.46417 0.00168 -0.00035 -0.00023 -0.00059 1.46358 A48 1.89966 -0.00008 0.00000 -0.00004 -0.00004 1.89962 A49 2.35301 0.00004 0.00005 0.00000 0.00005 2.35305 A50 2.03041 0.00004 -0.00005 0.00004 0.00000 2.03040 A51 1.46229 0.00198 0.00083 0.00016 0.00099 1.46328 A52 1.89973 0.00011 -0.00003 -0.00005 -0.00008 1.89964 A53 2.35298 -0.00006 -0.00001 0.00003 0.00002 2.35300 A54 2.03037 -0.00005 0.00004 0.00002 0.00006 2.03043 A55 1.88210 -0.00022 -0.00001 0.00006 0.00005 1.88215 D1 -0.01577 0.00016 0.00129 0.00048 0.00177 -0.01400 D2 2.78140 0.00033 0.00061 0.00006 0.00068 2.78208 D3 -1.79760 -0.00001 0.00008 0.00019 0.00027 -1.79733 D4 -1.73950 -0.00043 -0.00069 -0.00010 -0.00079 -1.74029 D5 2.94621 0.00021 0.00154 0.00024 0.00178 2.94800 D6 -0.53980 0.00038 0.00087 -0.00018 0.00068 -0.53911 D7 1.16439 0.00005 0.00033 -0.00005 0.00028 1.16467 D8 1.22249 -0.00038 -0.00043 -0.00035 -0.00078 1.22171 D9 0.00352 -0.00002 -0.00079 -0.00043 -0.00122 0.00230 D10 2.96746 0.00000 -0.00079 -0.00030 -0.00108 2.96637 D11 -2.96111 -0.00007 -0.00104 -0.00021 -0.00125 -2.96236 D12 0.00283 -0.00006 -0.00103 -0.00008 -0.00111 0.00171 D13 2.67198 0.00012 0.00057 0.00113 0.00170 2.67368 D14 -1.59811 -0.00008 0.00070 0.00100 0.00170 -1.59641 D15 0.50768 -0.00020 0.00087 0.00096 0.00183 0.50951 D16 -0.80006 0.00033 -0.00013 0.00071 0.00058 -0.79947 D17 1.21305 0.00013 0.00000 0.00058 0.00058 1.21362 D18 -2.96435 0.00000 0.00017 0.00054 0.00071 -2.96364 D19 0.95511 -0.00002 0.00151 0.00089 0.00240 0.95752 D20 2.96821 -0.00022 0.00164 0.00076 0.00240 2.97061 D21 -1.20919 -0.00034 0.00181 0.00072 0.00253 -1.20666 D22 -1.01655 0.00031 0.00122 0.00071 0.00193 -1.01462 D23 0.92901 0.00059 0.00115 0.00056 0.00171 0.93072 D24 -3.13862 -0.00002 0.00133 0.00074 0.00206 -3.13655 D25 -1.19306 0.00027 0.00126 0.00058 0.00184 -1.19122 D26 1.10306 0.00005 0.00106 0.00072 0.00178 1.10484 D27 3.04862 0.00034 0.00099 0.00057 0.00156 3.05018 D28 0.01381 -0.00010 -0.00228 -0.00134 -0.00362 0.01019 D29 2.18183 0.00030 -0.00256 -0.00126 -0.00381 2.17802 D30 -2.07313 0.00048 -0.00243 -0.00143 -0.00386 -2.07699 D31 1.17571 0.00049 -0.00190 -0.00104 -0.00294 1.17278 D32 -2.15288 -0.00042 -0.00185 -0.00166 -0.00351 -2.15639 D33 0.01514 -0.00002 -0.00213 -0.00157 -0.00370 0.01144 D34 2.04336 0.00016 -0.00200 -0.00175 -0.00375 2.03961 D35 -0.99098 0.00017 -0.00147 -0.00135 -0.00283 -0.99381 D36 2.10226 -0.00059 -0.00213 -0.00142 -0.00355 2.09871 D37 -2.01290 -0.00019 -0.00240 -0.00134 -0.00374 -2.01664 D38 0.01531 -0.00001 -0.00227 -0.00151 -0.00379 0.01153 D39 -3.01902 0.00000 -0.00175 -0.00112 -0.00287 -3.02189 D40 -1.15400 -0.00067 -0.00198 -0.00126 -0.00324 -1.15724 D41 1.01403 -0.00026 -0.00225 -0.00118 -0.00343 1.01060 D42 3.04225 -0.00008 -0.00212 -0.00135 -0.00348 3.03877 D43 0.00791 -0.00008 -0.00160 -0.00096 -0.00256 0.00535 D44 2.74914 -0.00026 0.00277 0.00136 0.00413 2.75326 D45 -2.42277 -0.00073 0.00129 0.00090 0.00220 -2.42058 D46 0.91725 -0.00053 0.00156 0.00086 0.00242 0.91967 D47 -2.94693 -0.00010 -0.00019 -0.00016 -0.00035 -2.94728 D48 0.54289 -0.00032 -0.00056 -0.00041 -0.00097 0.54192 D49 -1.21821 0.00031 -0.00094 -0.00046 -0.00139 -1.21960 D50 0.01430 -0.00009 -0.00020 -0.00003 -0.00023 0.01406 D51 -2.77907 -0.00031 -0.00057 -0.00029 -0.00086 -2.77993 D52 1.74302 0.00032 -0.00094 -0.00034 -0.00128 1.74174 D53 -0.52841 0.00035 0.00224 0.00116 0.00340 -0.52501 D54 -2.69358 -0.00009 0.00236 0.00118 0.00354 -2.69003 D55 1.57613 0.00017 0.00267 0.00116 0.00383 1.57997 D56 2.94732 0.00011 0.00185 0.00093 0.00277 2.95010 D57 0.78216 -0.00033 0.00197 0.00095 0.00292 0.78508 D58 -1.23132 -0.00008 0.00228 0.00093 0.00321 -1.22811 D59 0.11546 -0.00054 0.00171 0.00075 0.00246 0.11793 D60 2.21645 -0.00015 0.00146 0.00054 0.00200 2.21845 D61 -0.93242 0.00061 0.00171 0.00081 0.00251 -0.92991 D62 -2.77639 0.00035 0.00303 0.00147 0.00451 -2.77189 D63 2.40023 0.00064 0.00193 0.00125 0.00318 2.40342 D64 -1.71177 0.00187 -0.00049 -0.00077 -0.00126 -1.71303 D65 0.00110 -0.00064 -0.00014 -0.00055 -0.00069 0.00041 D66 2.72330 0.00056 0.00023 -0.00030 -0.00007 2.72323 D67 1.84908 0.00134 -0.00105 -0.00053 -0.00158 1.84750 D68 -2.72124 -0.00117 -0.00071 -0.00030 -0.00101 -2.72225 D69 0.00096 0.00003 -0.00033 -0.00006 -0.00039 0.00057 D70 1.90406 -0.00124 -0.00120 -0.00013 -0.00132 1.90274 D71 1.36786 -0.00079 -0.00154 -0.00031 -0.00185 1.36600 D72 -1.70763 -0.00053 -0.00055 -0.00040 -0.00095 -1.70858 D73 -2.24384 -0.00009 -0.00089 -0.00059 -0.00148 -2.24532 D74 -0.00306 0.00008 0.00012 0.00004 0.00017 -0.00289 D75 3.12159 0.00018 -0.00017 0.00017 0.00001 3.12160 D76 -2.75828 -0.00047 -0.00048 0.00031 -0.00018 -2.75846 D77 0.36637 -0.00037 -0.00077 0.00044 -0.00033 0.36603 D78 -1.35992 0.00136 -0.00115 -0.00026 -0.00141 -1.36133 D79 2.25198 0.00011 -0.00151 -0.00054 -0.00205 2.24993 D80 -1.94841 -0.00018 -0.00020 0.00020 0.00000 -1.94841 D81 1.21022 -0.00033 -0.00040 0.00036 -0.00003 1.21018 D82 0.00144 -0.00013 0.00044 0.00005 0.00049 0.00193 D83 -3.12312 -0.00027 0.00024 0.00021 0.00046 -3.12267 D84 2.75647 0.00099 0.00065 0.00031 0.00096 2.75743 D85 -0.36809 0.00084 0.00046 0.00047 0.00093 -0.36716 D86 0.00394 -0.00016 0.00015 -0.00001 0.00014 0.00408 D87 -3.12424 -0.00024 0.00038 -0.00011 0.00027 -3.12398 D88 -0.00335 0.00018 -0.00036 -0.00002 -0.00038 -0.00373 D89 3.12477 0.00029 -0.00021 -0.00015 -0.00036 3.12441 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006139 0.001800 NO RMS Displacement 0.001754 0.001200 NO Predicted change in Energy=-6.546097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033506 -0.163897 -0.047014 2 1 0 -0.056372 -0.149721 1.053504 3 6 0 1.161989 -0.217254 -0.734051 4 1 0 2.118369 -0.233320 -0.185767 5 6 0 1.209732 -0.686580 -2.146905 6 1 0 2.086281 -0.228343 -2.677757 7 1 0 1.398208 -1.796831 -2.123746 8 6 0 -1.215301 0.093464 -0.772423 9 1 0 -2.149839 0.308426 -0.231833 10 6 0 -1.122185 0.278157 -2.136802 11 1 0 -1.985209 0.659125 -2.707340 12 6 0 -0.068874 -0.416737 -2.928126 13 1 0 0.166598 0.166778 -3.857647 14 1 0 -0.503082 -1.397950 -3.271081 15 6 0 0.001526 2.164999 -2.005968 16 6 0 1.167922 1.912719 -1.284664 17 1 0 -0.109890 2.212981 -3.091402 18 6 0 -0.918261 2.920478 -1.108464 19 1 0 2.166141 1.721069 -1.684171 20 6 0 0.986911 2.507645 0.070180 21 8 0 -0.287750 3.104892 0.138413 22 8 0 -2.034381 3.399085 -1.226635 23 8 0 1.679354 2.593889 1.071102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100847 0.000000 3 C 1.379882 2.164328 0.000000 4 H 2.157462 2.504452 1.102514 0.000000 5 C 2.495672 3.483368 1.489532 2.208422 0.000000 6 H 3.379121 4.303423 2.152309 2.492201 1.122552 7 H 3.004845 3.863119 2.117101 2.592095 1.126373 8 C 1.410351 2.176296 2.397817 3.400634 2.894556 9 H 2.176261 2.498918 3.390688 4.302698 3.993026 10 C 2.397466 3.390735 2.725911 3.816980 2.523620 11 H 3.400565 4.303323 3.816643 4.898382 3.511789 12 C 2.892400 3.990592 2.523645 3.512578 1.522484 13 H 3.830184 4.926387 3.300779 4.177582 2.177841 14 H 3.483962 4.523235 3.256229 4.212782 2.168767 15 C 3.043433 3.836880 2.939316 3.680502 3.100182 16 C 2.699545 3.349564 2.199999 2.591603 2.738899 17 H 3.863117 4.771317 3.616742 4.403662 3.322790 18 C 3.379768 3.852672 3.783251 4.474253 4.314810 19 H 3.327435 3.991777 2.380787 2.463155 2.631657 20 C 2.862189 3.019431 2.846491 2.976340 3.894636 21 O 3.283900 3.388721 3.728215 4.127731 4.673371 22 O 4.253216 4.658924 4.851528 5.614544 5.297530 23 O 3.433578 3.246606 3.380646 3.124991 4.619263 6 7 8 9 10 6 H 0.000000 7 H 1.800146 0.000000 8 C 3.825481 3.497101 0.000000 9 H 4.920913 4.538731 1.100821 0.000000 10 C 3.292936 3.264679 1.379968 2.164693 0.000000 11 H 4.167194 4.221352 2.157924 2.505640 1.102480 12 C 2.177814 2.168875 2.494324 3.482279 1.489474 13 H 2.287673 2.894657 3.381365 4.304936 2.152830 14 H 2.902553 2.256189 2.995808 3.854940 2.116415 15 C 3.244317 4.202462 2.700659 3.350044 2.200004 16 C 2.714450 3.810230 3.041682 3.832721 2.939817 17 H 3.309733 4.391960 3.330457 3.995730 2.383180 18 C 4.626557 5.352553 2.862370 3.017960 2.842696 19 H 2.189475 3.627474 3.861934 4.767864 3.619386 20 C 4.030559 4.848813 3.374609 3.842782 3.780168 21 O 4.967624 5.655679 3.280041 3.380041 3.723347 22 O 5.678366 6.291662 3.435743 3.248867 3.376492 23 O 4.710045 5.437326 4.246143 4.645825 4.847874 11 12 13 14 15 11 H 0.000000 12 C 2.208747 0.000000 13 H 2.489153 1.122474 0.000000 14 H 2.597318 1.126470 1.800251 0.000000 15 C 2.589729 2.742387 2.729259 3.814413 0.000000 16 C 3.679367 3.107571 3.266681 4.206975 1.394419 17 H 2.465521 2.635101 2.202391 3.636717 1.092191 18 C 2.967911 3.894820 4.039528 4.847484 1.490728 19 H 4.405486 3.333606 3.337363 4.401285 2.232977 20 C 4.468237 4.319320 4.645471 5.351427 2.323528 21 O 4.118429 4.674765 4.980707 5.652132 2.359121 22 O 3.114849 4.617226 4.713209 5.434720 2.505044 23 O 5.607937 5.302263 5.698409 6.289066 3.530923 16 17 18 19 20 16 C 0.000000 17 H 2.233218 0.000000 18 C 2.323528 2.255228 0.000000 19 H 1.092143 2.720770 3.359100 0.000000 20 C 1.490739 3.359374 2.278006 2.255445 0.000000 21 O 2.359111 3.355420 1.409346 3.355348 1.409297 22 O 3.530920 2.930505 1.220144 4.546368 3.406552 23 O 2.505032 4.546748 3.406578 2.930922 1.220148 21 22 23 21 O 0.000000 22 O 2.236208 0.000000 23 O 2.236186 4.440694 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.822440 -0.709073 1.421481 2 1 0 -0.286062 -1.256247 2.211902 3 6 0 -1.318067 -1.363741 0.312500 4 1 0 -1.170902 -2.450158 0.195986 5 6 0 -2.403068 -0.758532 -0.509205 6 1 0 -2.344389 -1.134262 -1.565380 7 1 0 -3.382417 -1.129674 -0.094665 8 6 0 -0.819298 0.701271 1.424472 9 1 0 -0.278685 1.242657 2.215956 10 6 0 -1.314082 1.362161 0.318702 11 1 0 -1.162329 2.448208 0.204973 12 6 0 -2.405477 0.763919 -0.499525 13 1 0 -2.360075 1.153313 -1.551313 14 1 0 -3.381282 1.126368 -0.068979 15 6 0 0.282000 0.696898 -1.041432 16 6 0 0.282945 -0.697521 -1.041348 17 1 0 -0.179019 1.359892 -1.776810 18 6 0 1.462928 1.139547 -0.246611 19 1 0 -0.176981 -1.360878 -1.777012 20 6 0 1.464032 -1.138459 -0.245791 21 8 0 2.150143 0.001014 0.220011 22 8 0 1.940586 2.221212 0.054381 23 8 0 1.942433 -2.219481 0.056342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582968 0.8610078 0.6516516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8841697684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523863398289E-01 A.U. after 11 cycles Convg = 0.9632D-08 -V/T = 0.9989 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 0.000014073 -0.000098102 0.000056047 2 1 -0.000010167 0.000022463 -0.000001327 3 6 -0.000058231 -0.010967897 0.002781827 4 1 0.000006770 0.000018593 -0.000006818 5 6 -0.000040236 0.000068404 0.000033916 6 1 0.000026744 -0.000088187 -0.000022927 7 1 0.000005508 -0.000033052 0.000024069 8 6 -0.000025913 0.000029087 -0.000040793 9 1 -0.000001703 -0.000001056 -0.000004299 10 6 -0.005760663 -0.009721579 -0.000670815 11 1 -0.000019008 -0.000021423 0.000010867 12 6 0.000055708 0.000093714 0.000008941 13 1 -0.000016952 0.000012089 0.000014542 14 1 -0.000033904 0.000000675 -0.000036565 15 6 0.005692121 0.009701004 0.000655689 16 6 0.000071417 0.010960682 -0.002856544 17 1 0.000022905 -0.000072990 0.000015857 18 6 0.000023987 0.000015588 0.000004983 19 1 0.000052222 0.000072611 0.000019614 20 6 0.000039083 0.000011220 -0.000002308 21 8 -0.000026635 0.000000405 0.000016265 22 8 -0.000006728 -0.000006429 0.000004956 23 8 -0.000010397 0.000004180 -0.000005178 ------------------------------------------------------------------- Cartesian Forces: Max 0.010967897 RMS 0.002722669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007265062 RMS 0.000961354 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.16D-06 DEPred=-6.55D-07 R= 1.77D+00 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 2.9538D+00 6.5247D-02 Trust test= 1.77D+00 RLast= 2.17D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00137 0.00683 0.00906 0.01145 0.01308 Eigenvalues --- 0.01989 0.02058 0.02230 0.02342 0.02377 Eigenvalues --- 0.02555 0.03190 0.03266 0.03534 0.04015 Eigenvalues --- 0.04162 0.04815 0.04894 0.04990 0.05286 Eigenvalues --- 0.05970 0.06468 0.06737 0.07428 0.08328 Eigenvalues --- 0.08890 0.09706 0.10859 0.11471 0.12514 Eigenvalues --- 0.14474 0.15487 0.15798 0.16215 0.17020 Eigenvalues --- 0.24505 0.24992 0.25669 0.26259 0.28163 Eigenvalues --- 0.28487 0.30768 0.30999 0.31164 0.31256 Eigenvalues --- 0.31597 0.31964 0.33338 0.33497 0.33744 Eigenvalues --- 0.33819 0.35114 0.36092 0.38798 0.42865 Eigenvalues --- 0.45538 0.51214 0.61385 0.63207 0.95340 Eigenvalues --- 1.054711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.16855161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90976 -0.93623 -0.35098 0.51041 -0.13296 Iteration 1 RMS(Cart)= 0.00158717 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08030 0.00000 0.00000 0.00001 0.00001 2.08031 R2 2.60760 0.00042 -0.00007 0.00003 -0.00004 2.60756 R3 2.66518 0.00091 0.00002 0.00010 0.00011 2.66529 R4 2.08345 0.00000 -0.00002 0.00002 0.00001 2.08345 R5 2.81481 -0.00037 -0.00007 0.00002 -0.00005 2.81475 R6 4.15740 0.00727 0.00000 0.00000 0.00000 4.15739 R7 4.49903 0.00278 0.00012 0.00038 0.00051 4.49954 R8 2.12132 0.00000 -0.00003 0.00003 0.00000 2.12132 R9 2.12854 0.00003 0.00004 0.00009 0.00013 2.12867 R10 2.87708 0.00045 -0.00033 0.00029 -0.00004 2.87704 R11 4.97311 0.00136 -0.00050 0.00009 -0.00042 4.97269 R12 2.08025 0.00000 -0.00001 -0.00001 -0.00002 2.08024 R13 2.60776 0.00042 -0.00009 -0.00004 -0.00013 2.60763 R14 2.08338 0.00000 0.00003 -0.00002 0.00001 2.08340 R15 2.81470 -0.00058 0.00007 -0.00014 -0.00007 2.81463 R16 4.15740 0.00684 0.00000 0.00000 0.00000 4.15740 R17 4.50356 0.00277 -0.00063 -0.00001 -0.00065 4.50291 R18 2.12117 -0.00001 0.00000 0.00002 0.00002 2.12119 R19 2.12872 0.00002 0.00006 0.00000 0.00006 2.12878 R20 4.97962 0.00147 -0.00111 0.00028 -0.00083 4.97879 R21 2.63507 -0.00110 -0.00003 0.00004 0.00001 2.63508 R22 2.06394 -0.00059 -0.00005 0.00002 -0.00003 2.06391 R23 2.81707 -0.00001 -0.00006 0.00003 -0.00004 2.81703 R24 2.06385 -0.00097 -0.00003 -0.00001 -0.00004 2.06381 R25 2.81709 0.00013 0.00000 -0.00001 -0.00001 2.81708 R26 2.66328 -0.00018 0.00001 -0.00001 -0.00001 2.66327 R27 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 R28 2.66319 -0.00009 0.00001 0.00001 0.00002 2.66321 R29 2.30574 -0.00001 0.00000 0.00000 -0.00001 2.30574 A1 2.11325 0.00001 0.00009 0.00002 0.00011 2.11336 A2 2.08798 -0.00002 -0.00020 0.00004 -0.00016 2.08783 A3 2.06797 0.00002 0.00007 -0.00007 0.00000 2.06796 A4 2.09960 0.00027 -0.00025 0.00008 -0.00017 2.09943 A5 2.10856 -0.00025 -0.00004 -0.00020 -0.00024 2.10832 A6 1.66043 0.00040 -0.00032 0.00028 -0.00004 1.66039 A7 2.13250 -0.00019 -0.00029 0.00028 -0.00002 2.13249 A8 2.02562 0.00003 0.00000 0.00005 0.00005 2.02567 A9 1.70745 -0.00014 0.00114 -0.00019 0.00096 1.70841 A10 1.41462 0.00037 0.00140 0.00004 0.00144 1.41606 A11 1.63842 -0.00044 0.00006 0.00011 0.00017 1.63859 A12 1.92299 0.00005 0.00009 0.00009 0.00018 1.92317 A13 1.87175 -0.00058 -0.00021 -0.00013 -0.00034 1.87142 A14 1.98662 0.00029 0.00006 -0.00001 0.00005 1.98667 A15 1.85608 0.00008 -0.00022 -0.00009 -0.00031 1.85577 A16 1.91853 0.00005 0.00007 0.00010 0.00017 1.91870 A17 0.95930 -0.00015 0.00095 0.00050 0.00145 0.96075 A18 1.90263 0.00008 0.00019 0.00003 0.00022 1.90285 A19 2.56323 0.00022 0.00143 0.00072 0.00216 2.56539 A20 1.80625 -0.00032 -0.00156 -0.00071 -0.00227 1.80398 A21 2.08796 -0.00003 -0.00007 0.00002 -0.00005 2.08791 A22 2.06737 0.00009 -0.00001 0.00009 0.00007 2.06744 A23 2.11377 -0.00006 0.00011 -0.00012 -0.00001 2.11376 A24 2.10028 0.00020 -0.00013 -0.00003 -0.00015 2.10012 A25 2.10662 -0.00020 0.00044 0.00005 0.00049 2.10711 A26 2.13336 -0.00022 -0.00036 -0.00003 -0.00040 2.13296 A27 2.02623 0.00006 -0.00016 -0.00004 -0.00020 2.02603 A28 1.41484 0.00031 0.00011 -0.00007 0.00004 1.41488 A29 1.98665 0.00029 0.00010 -0.00002 0.00008 1.98673 A30 1.91865 0.00013 -0.00001 0.00012 0.00012 1.91876 A31 1.90239 0.00007 0.00022 0.00007 0.00029 1.90268 A32 1.79440 -0.00019 0.00168 0.00064 0.00232 1.79672 A33 1.92386 0.00007 -0.00006 -0.00012 -0.00018 1.92368 A34 1.87082 -0.00064 -0.00013 0.00002 -0.00011 1.87071 A35 1.85621 0.00006 -0.00014 -0.00008 -0.00022 1.85599 A36 0.96814 -0.00013 -0.00117 -0.00039 -0.00156 0.96658 A37 2.57626 0.00012 -0.00202 -0.00074 -0.00275 2.57350 A38 2.22353 0.00008 -0.00019 0.00002 -0.00017 2.22335 A39 1.87168 0.00031 0.00001 -0.00003 -0.00002 1.87167 A40 2.10962 -0.00018 0.00028 -0.00011 0.00017 2.10979 A41 1.87797 -0.00042 0.00033 -0.00001 0.00032 1.87830 A42 1.73006 0.00139 -0.00069 -0.00027 -0.00096 1.72909 A43 2.22316 0.00030 0.00015 -0.00002 0.00013 2.22329 A44 1.87167 -0.00014 0.00000 0.00001 0.00002 1.87168 A45 2.11002 0.00029 -0.00006 0.00003 -0.00003 2.10998 A46 1.16971 0.00214 0.00028 0.00001 0.00028 1.16999 A47 1.46358 0.00169 -0.00003 -0.00027 -0.00030 1.46328 A48 1.89962 -0.00006 0.00001 0.00002 0.00003 1.89965 A49 2.35305 0.00003 0.00004 -0.00002 0.00002 2.35307 A50 2.03040 0.00003 -0.00005 0.00001 -0.00004 2.03036 A51 1.46328 0.00199 0.00029 0.00009 0.00037 1.46366 A52 1.89964 0.00013 -0.00001 0.00000 -0.00001 1.89963 A53 2.35300 -0.00006 0.00002 0.00002 0.00004 2.35304 A54 2.03043 -0.00007 -0.00001 -0.00002 -0.00003 2.03040 A55 1.88215 -0.00024 -0.00001 0.00000 -0.00001 1.88214 D1 -0.01400 0.00014 0.00170 -0.00007 0.00164 -0.01236 D2 2.78208 0.00032 0.00074 -0.00030 0.00044 2.78252 D3 -1.79733 0.00000 0.00060 -0.00003 0.00057 -1.79676 D4 -1.74029 -0.00043 0.00018 -0.00037 -0.00020 -1.74049 D5 2.94800 0.00019 0.00144 -0.00015 0.00129 2.94929 D6 -0.53911 0.00037 0.00047 -0.00037 0.00010 -0.53902 D7 1.16467 0.00005 0.00034 -0.00011 0.00023 1.16489 D8 1.22171 -0.00038 -0.00009 -0.00045 -0.00054 1.22116 D9 0.00230 -0.00001 -0.00109 -0.00014 -0.00124 0.00106 D10 2.96637 0.00000 -0.00094 -0.00019 -0.00113 2.96524 D11 -2.96236 -0.00006 -0.00086 -0.00006 -0.00093 -2.96329 D12 0.00171 -0.00005 -0.00071 -0.00011 -0.00082 0.00089 D13 2.67368 0.00013 0.00151 0.00121 0.00272 2.67640 D14 -1.59641 -0.00008 0.00118 0.00108 0.00225 -1.59416 D15 0.50951 -0.00020 0.00131 0.00102 0.00232 0.51183 D16 -0.79947 0.00035 0.00054 0.00100 0.00153 -0.79794 D17 1.21362 0.00014 0.00020 0.00087 0.00107 1.21469 D18 -2.96364 0.00002 0.00033 0.00081 0.00114 -2.96251 D19 0.95752 -0.00003 0.00185 0.00085 0.00270 0.96022 D20 2.97061 -0.00023 0.00152 0.00072 0.00224 2.97285 D21 -1.20666 -0.00035 0.00165 0.00065 0.00231 -1.20435 D22 -1.01462 0.00032 0.00101 0.00069 0.00169 -1.01293 D23 0.93072 0.00060 0.00082 0.00059 0.00141 0.93213 D24 -3.13655 -0.00002 0.00111 0.00058 0.00169 -3.13486 D25 -1.19122 0.00026 0.00093 0.00048 0.00141 -1.18980 D26 1.10484 0.00005 0.00093 0.00054 0.00147 1.10631 D27 3.05018 0.00034 0.00075 0.00044 0.00119 3.05137 D28 0.01019 -0.00010 -0.00260 -0.00109 -0.00369 0.00650 D29 2.17802 0.00030 -0.00261 -0.00117 -0.00378 2.17424 D30 -2.07699 0.00049 -0.00265 -0.00116 -0.00381 -2.08080 D31 1.17278 0.00049 -0.00184 -0.00094 -0.00278 1.16999 D32 -2.15639 -0.00042 -0.00281 -0.00128 -0.00409 -2.16048 D33 0.01144 -0.00002 -0.00282 -0.00136 -0.00418 0.00726 D34 2.03961 0.00017 -0.00287 -0.00134 -0.00421 2.03540 D35 -0.99381 0.00017 -0.00206 -0.00113 -0.00318 -0.99699 D36 2.09871 -0.00059 -0.00269 -0.00125 -0.00393 2.09477 D37 -2.01664 -0.00019 -0.00270 -0.00132 -0.00402 -2.02066 D38 0.01153 -0.00001 -0.00275 -0.00131 -0.00405 0.00747 D39 -3.02189 -0.00001 -0.00194 -0.00109 -0.00302 -3.02491 D40 -1.15724 -0.00066 -0.00223 -0.00095 -0.00317 -1.16041 D41 1.01060 -0.00026 -0.00224 -0.00102 -0.00326 1.00734 D42 3.03877 -0.00008 -0.00228 -0.00101 -0.00329 3.03548 D43 0.00535 -0.00008 -0.00147 -0.00079 -0.00226 0.00309 D44 2.75326 -0.00026 0.00250 0.00141 0.00390 2.75717 D45 -2.42058 -0.00073 0.00170 0.00109 0.00280 -2.41778 D46 0.91967 -0.00054 0.00133 0.00079 0.00211 0.92178 D47 -2.94728 -0.00010 -0.00031 -0.00008 -0.00039 -2.94767 D48 0.54192 -0.00031 -0.00078 -0.00001 -0.00079 0.54113 D49 -1.21960 0.00032 -0.00051 -0.00021 -0.00073 -1.22033 D50 0.01406 -0.00009 -0.00017 -0.00012 -0.00029 0.01377 D51 -2.77993 -0.00030 -0.00064 -0.00004 -0.00069 -2.78061 D52 1.74174 0.00033 -0.00037 -0.00025 -0.00062 1.74111 D53 -0.52501 0.00033 0.00247 0.00068 0.00316 -0.52186 D54 -2.69003 -0.00010 0.00245 0.00063 0.00308 -2.68695 D55 1.57997 0.00015 0.00273 0.00077 0.00350 1.58346 D56 2.95010 0.00010 0.00202 0.00075 0.00278 2.95287 D57 0.78508 -0.00033 0.00200 0.00070 0.00270 0.78778 D58 -1.22811 -0.00008 0.00228 0.00084 0.00312 -1.22499 D59 0.11793 -0.00054 0.00101 0.00066 0.00167 0.11960 D60 2.21845 -0.00014 0.00086 0.00058 0.00144 2.21989 D61 -0.92991 0.00062 0.00133 0.00073 0.00207 -0.92784 D62 -2.77189 0.00034 0.00249 0.00102 0.00351 -2.76838 D63 2.40342 0.00066 0.00216 0.00089 0.00304 2.40646 D64 -1.71303 0.00188 -0.00052 -0.00075 -0.00127 -1.71430 D65 0.00041 -0.00065 -0.00009 -0.00049 -0.00059 -0.00018 D66 2.72323 0.00055 0.00012 -0.00044 -0.00032 2.72291 D67 1.84750 0.00136 -0.00087 -0.00041 -0.00128 1.84621 D68 -2.72225 -0.00117 -0.00044 -0.00016 -0.00060 -2.72285 D69 0.00057 0.00003 -0.00022 -0.00011 -0.00033 0.00024 D70 1.90274 -0.00123 -0.00067 0.00003 -0.00064 1.90210 D71 1.36600 -0.00078 -0.00100 -0.00007 -0.00107 1.36493 D72 -1.70858 -0.00053 -0.00036 -0.00032 -0.00068 -1.70926 D73 -2.24532 -0.00008 -0.00069 -0.00043 -0.00112 -2.24644 D74 -0.00289 0.00008 -0.00002 0.00013 0.00011 -0.00279 D75 3.12160 0.00018 -0.00001 0.00020 0.00019 3.12179 D76 -2.75846 -0.00046 -0.00021 0.00040 0.00019 -2.75827 D77 0.36603 -0.00036 -0.00020 0.00047 0.00028 0.36631 D78 -1.36133 0.00138 -0.00067 -0.00030 -0.00098 -1.36230 D79 2.24993 0.00013 -0.00094 -0.00035 -0.00129 2.24864 D80 -1.94841 -0.00018 0.00032 0.00016 0.00048 -1.94792 D81 1.21018 -0.00033 0.00029 0.00018 0.00047 1.21065 D82 0.00193 -0.00013 0.00040 0.00005 0.00046 0.00238 D83 -3.12267 -0.00028 0.00037 0.00007 0.00044 -3.12223 D84 2.75743 0.00098 0.00066 0.00008 0.00074 2.75817 D85 -0.36716 0.00084 0.00063 0.00010 0.00073 -0.36644 D86 0.00408 -0.00017 0.00028 -0.00010 0.00018 0.00426 D87 -3.12398 -0.00024 0.00026 -0.00015 0.00011 -3.12386 D88 -0.00373 0.00018 -0.00042 0.00003 -0.00039 -0.00412 D89 3.12441 0.00030 -0.00039 0.00002 -0.00037 3.12404 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006643 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-4.006560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033825 -0.162999 -0.046910 2 1 0 -0.057096 -0.147352 1.053586 3 6 0 1.161851 -0.216705 -0.733563 4 1 0 2.117963 -0.233127 -0.184816 5 6 0 1.209746 -0.687418 -2.145921 6 1 0 2.087820 -0.231859 -2.676562 7 1 0 1.396053 -1.798072 -2.121217 8 6 0 -1.215554 0.093254 -0.772936 9 1 0 -2.150463 0.307621 -0.232767 10 6 0 -1.122107 0.277533 -2.137278 11 1 0 -1.985429 0.657324 -2.708162 12 6 0 -0.067659 -0.415746 -2.928434 13 1 0 0.169112 0.169835 -3.856338 14 1 0 -0.501656 -1.396026 -3.274412 15 6 0 0.000226 2.165157 -2.005897 16 6 0 1.167445 1.912812 -1.285939 17 1 0 -0.112175 2.213508 -3.091195 18 6 0 -0.918718 2.920090 -1.107102 19 1 0 2.165200 1.720997 -1.686464 20 6 0 0.987974 2.507558 0.069181 21 8 0 -0.286866 3.104253 0.139130 22 8 0 -2.035119 3.398400 -1.223800 23 8 0 1.681660 2.594036 1.069217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100853 0.000000 3 C 1.379862 2.164380 0.000000 4 H 2.157343 2.504372 1.102517 0.000000 5 C 2.495463 3.483304 1.489503 2.208431 0.000000 6 H 3.379525 4.303697 2.152416 2.491928 1.122554 7 H 3.003459 3.862110 2.116874 2.592268 1.126442 8 C 1.410412 2.176258 2.397849 3.400697 2.894239 9 H 2.176277 2.498778 3.390742 4.302809 3.992651 10 C 2.397512 3.390633 2.726014 3.817189 2.523637 11 H 3.400581 4.303106 3.816849 4.898775 3.511921 12 C 2.892785 3.991068 2.523642 3.512510 1.522464 13 H 3.829322 4.925356 3.299495 4.176179 2.177919 14 H 3.486545 4.526410 3.257908 4.214301 2.168989 15 C 3.042877 3.835547 2.939639 3.681428 3.101569 16 C 2.699488 3.349202 2.199999 2.592491 2.739079 17 H 3.862848 4.770315 3.617666 4.405289 3.325115 18 C 3.378236 3.849697 3.782562 4.473792 4.315509 19 H 3.327655 3.992142 2.381054 2.464909 2.631436 20 C 2.861718 3.018240 2.845390 2.975356 3.894064 21 O 3.282312 3.385552 3.726813 4.126287 4.673123 22 O 4.251331 4.655258 4.850766 5.613872 5.298431 23 O 3.433638 3.246340 3.379421 3.123429 4.618198 6 7 8 9 10 6 H 0.000000 7 H 1.799992 0.000000 8 C 3.826457 3.495064 0.000000 9 H 4.922013 4.536294 1.100813 0.000000 10 C 3.294532 3.263361 1.379899 2.164621 0.000000 11 H 4.169293 4.219941 2.157773 2.505416 1.102486 12 C 2.177922 2.169073 2.494577 3.482521 1.489437 13 H 2.287940 2.896324 3.380907 4.304612 2.152676 14 H 2.901395 2.256723 2.997497 3.856499 2.116326 15 C 3.248619 4.203429 2.700203 3.349611 2.200004 16 C 2.716714 3.810592 3.041816 3.833317 2.939551 17 H 3.315376 4.394131 3.329752 3.994700 2.382838 18 C 4.630038 5.352349 2.861954 3.017722 2.843542 19 H 2.190874 3.628284 3.861810 4.768208 3.618453 20 C 4.031523 4.847971 3.375435 3.844565 3.780729 21 O 4.969597 5.654571 3.280311 3.381190 3.724245 22 O 5.682247 6.291393 3.434961 3.247825 3.377550 23 O 4.709725 5.436088 4.247504 4.648443 4.848598 11 12 13 14 15 11 H 0.000000 12 C 2.208583 0.000000 13 H 2.489578 1.122485 0.000000 14 H 2.595856 1.126500 1.800136 0.000000 15 C 2.590282 2.741668 2.726530 3.813534 0.000000 16 C 3.679617 3.105713 3.262144 4.205749 1.394424 17 H 2.465259 2.634663 2.200265 3.635106 1.092173 18 C 2.970080 3.894785 4.038016 4.847683 1.490709 19 H 4.404882 3.330738 3.331490 4.398810 2.233031 20 C 4.469690 4.318074 4.641679 5.351316 2.323539 21 O 4.120637 4.674226 4.978201 5.652514 2.359123 22 O 3.117579 4.617834 4.713017 5.435351 2.505034 23 O 5.609545 5.300954 5.694352 6.289243 3.530933 16 17 18 19 20 16 C 0.000000 17 H 2.233113 0.000000 18 C 2.323503 2.255303 0.000000 19 H 1.092120 2.720712 3.359171 0.000000 20 C 1.490733 3.359281 2.278003 2.255400 0.000000 21 O 2.359105 3.355434 1.409343 3.355416 1.409310 22 O 3.530899 2.930673 1.220144 4.546473 3.406536 23 O 2.505044 4.546611 3.406559 2.930833 1.220144 21 22 23 21 O 0.000000 22 O 2.236177 0.000000 23 O 2.236175 4.440650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.821370 -0.707117 1.422110 2 1 0 -0.283566 -1.252843 2.212571 3 6 0 -1.317211 -1.363348 0.314174 4 1 0 -1.170059 -2.449954 0.199381 5 6 0 -2.403319 -0.759668 -0.507141 6 1 0 -2.347122 -1.138335 -1.562404 7 1 0 -3.382004 -1.129501 -0.089681 8 6 0 -0.819577 0.703292 1.423694 9 1 0 -0.279598 1.245931 2.214742 10 6 0 -1.314885 1.362663 0.317339 11 1 0 -1.164367 2.448817 0.202937 12 6 0 -2.404953 0.762784 -0.501393 13 1 0 -2.357235 1.149567 -1.554054 14 1 0 -3.381375 1.127166 -0.073809 15 6 0 0.282187 0.697126 -1.041499 16 6 0 0.282431 -0.697298 -1.041376 17 1 0 -0.178454 1.360170 -1.777043 18 6 0 1.463215 1.139175 -0.246529 19 1 0 -0.178109 -1.360542 -1.776725 20 6 0 1.463436 -1.138828 -0.246038 21 8 0 2.149877 0.000320 0.220111 22 8 0 1.941309 2.220593 0.054656 23 8 0 1.941584 -2.220057 0.055738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582991 0.8611228 0.6517089 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8926090146 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523871506120E-01 A.U. after 11 cycles Convg = 0.5632D-08 -V/T = 0.9989 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 -0.000029205 -0.000062741 0.000042705 2 1 -0.000003842 -0.000004008 -0.000004530 3 6 -0.000082259 -0.011028190 0.002821397 4 1 0.000018801 0.000074237 -0.000027175 5 6 -0.000005757 0.000012613 0.000010672 6 1 0.000002714 -0.000056972 -0.000019327 7 1 -0.000024502 -0.000013450 0.000004794 8 6 0.000009049 0.000007250 0.000009647 9 1 -0.000007859 0.000002748 -0.000001968 10 6 -0.005780961 -0.009712666 -0.000677576 11 1 -0.000016904 -0.000004563 0.000005899 12 6 0.000041944 0.000035546 -0.000014415 13 1 0.000002568 0.000004193 0.000008741 14 1 0.000004392 -0.000004440 -0.000014982 15 6 0.005756143 0.009714377 0.000660864 16 6 0.000062705 0.010988889 -0.002831732 17 1 0.000002305 -0.000049899 0.000004561 18 6 0.000001418 0.000019800 0.000010905 19 1 0.000055152 0.000059718 0.000002996 20 6 0.000018462 0.000010434 -0.000003346 21 8 -0.000014178 0.000008905 0.000008254 22 8 -0.000008819 -0.000003131 -0.000000022 23 8 -0.000001370 0.000001350 0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011028190 RMS 0.002730803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007276377 RMS 0.000963209 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.11D-07 DEPred=-4.01D-07 R= 2.02D+00 Trust test= 2.02D+00 RLast= 2.08D-02 DXMaxT set to 1.76D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00618 0.00897 0.01108 0.01301 Eigenvalues --- 0.02001 0.02079 0.02127 0.02334 0.02394 Eigenvalues --- 0.02516 0.03148 0.03268 0.03554 0.03897 Eigenvalues --- 0.04164 0.04549 0.04842 0.04967 0.05261 Eigenvalues --- 0.05964 0.06355 0.06836 0.07580 0.08259 Eigenvalues --- 0.08996 0.09442 0.10945 0.11275 0.12431 Eigenvalues --- 0.14449 0.15419 0.15828 0.16182 0.17028 Eigenvalues --- 0.24504 0.24990 0.25663 0.26234 0.28257 Eigenvalues --- 0.28504 0.30661 0.30996 0.31192 0.31260 Eigenvalues --- 0.31622 0.31968 0.33355 0.33506 0.33771 Eigenvalues --- 0.33827 0.35196 0.36231 0.38925 0.42852 Eigenvalues --- 0.45621 0.51351 0.60699 0.63501 0.95325 Eigenvalues --- 1.054891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.15459863D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93161 -0.84291 -0.74688 0.83927 -0.18109 Iteration 1 RMS(Cart)= 0.00131128 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08031 0.00000 -0.00001 -0.00001 -0.00002 2.08029 R2 2.60756 0.00043 0.00001 0.00003 0.00004 2.60760 R3 2.66529 0.00087 0.00008 -0.00005 0.00003 2.66532 R4 2.08345 0.00000 0.00002 -0.00002 0.00000 2.08345 R5 2.81475 -0.00035 0.00004 -0.00010 -0.00007 2.81469 R6 4.15739 0.00728 0.00000 0.00000 0.00000 4.15739 R7 4.49954 0.00278 0.00072 0.00025 0.00097 4.50051 R8 2.12132 -0.00001 0.00000 -0.00007 -0.00007 2.12125 R9 2.12867 0.00001 0.00018 -0.00007 0.00011 2.12878 R10 2.87704 0.00042 -0.00005 -0.00014 -0.00019 2.87685 R11 4.97269 0.00136 0.00043 0.00046 0.00089 4.97358 R12 2.08024 0.00001 -0.00001 0.00003 0.00002 2.08026 R13 2.60763 0.00045 -0.00002 0.00002 0.00000 2.60763 R14 2.08340 0.00001 0.00003 0.00002 0.00004 2.08344 R15 2.81463 -0.00054 0.00000 0.00005 0.00006 2.81469 R16 4.15740 0.00685 0.00000 0.00000 0.00000 4.15740 R17 4.50291 0.00278 -0.00033 -0.00017 -0.00050 4.50241 R18 2.12119 0.00000 0.00001 -0.00001 0.00000 2.12118 R19 2.12878 0.00001 0.00007 -0.00002 0.00005 2.12882 R20 4.97879 0.00149 -0.00097 -0.00018 -0.00115 4.97764 R21 2.63508 -0.00111 0.00010 -0.00005 0.00005 2.63513 R22 2.06391 -0.00058 -0.00002 -0.00001 -0.00003 2.06388 R23 2.81703 0.00001 0.00000 0.00003 0.00004 2.81707 R24 2.06381 -0.00096 0.00007 -0.00004 0.00003 2.06384 R25 2.81708 0.00013 0.00003 -0.00002 0.00001 2.81708 R26 2.66327 -0.00018 0.00001 -0.00003 -0.00001 2.66326 R27 2.30574 0.00001 0.00001 0.00000 0.00001 2.30575 R28 2.66321 -0.00008 0.00007 -0.00002 0.00006 2.66326 R29 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 A1 2.11336 0.00000 0.00017 0.00000 0.00016 2.11352 A2 2.08783 -0.00001 -0.00011 0.00005 -0.00006 2.08777 A3 2.06796 0.00002 -0.00013 -0.00003 -0.00017 2.06780 A4 2.09943 0.00027 -0.00008 0.00007 0.00000 2.09943 A5 2.10832 -0.00024 -0.00020 -0.00009 -0.00029 2.10803 A6 1.66039 0.00040 0.00034 0.00007 0.00041 1.66080 A7 2.13249 -0.00018 0.00033 0.00005 0.00038 2.13287 A8 2.02567 0.00003 0.00003 0.00001 0.00004 2.02571 A9 1.70841 -0.00016 0.00022 -0.00027 -0.00005 1.70837 A10 1.41606 0.00035 0.00049 -0.00016 0.00033 1.41638 A11 1.63859 -0.00044 0.00017 0.00020 0.00037 1.63895 A12 1.92317 0.00005 0.00032 0.00004 0.00035 1.92353 A13 1.87142 -0.00057 -0.00037 0.00000 -0.00037 1.87105 A14 1.98667 0.00030 0.00007 0.00000 0.00006 1.98673 A15 1.85577 0.00009 -0.00042 0.00013 -0.00029 1.85548 A16 1.91870 0.00004 0.00018 -0.00005 0.00014 1.91884 A17 0.96075 -0.00016 0.00125 0.00036 0.00161 0.96236 A18 1.90285 0.00007 0.00016 -0.00010 0.00006 1.90291 A19 2.56539 0.00023 0.00125 0.00065 0.00191 2.56729 A20 1.80398 -0.00032 -0.00131 -0.00050 -0.00182 1.80216 A21 2.08791 -0.00003 -0.00004 0.00004 0.00000 2.08791 A22 2.06744 0.00009 0.00009 -0.00002 0.00007 2.06751 A23 2.11376 -0.00006 -0.00003 -0.00002 -0.00005 2.11371 A24 2.10012 0.00020 -0.00016 -0.00005 -0.00021 2.09991 A25 2.10711 -0.00020 0.00035 0.00004 0.00038 2.10749 A26 2.13296 -0.00022 -0.00019 0.00005 -0.00013 2.13283 A27 2.02603 0.00006 -0.00010 0.00003 -0.00008 2.02595 A28 1.41488 0.00031 0.00019 -0.00007 0.00012 1.41500 A29 1.98673 0.00028 -0.00006 0.00001 -0.00005 1.98668 A30 1.91876 0.00012 0.00015 -0.00010 0.00005 1.91882 A31 1.90268 0.00005 0.00013 -0.00007 0.00006 1.90274 A32 1.79672 -0.00019 0.00135 0.00049 0.00184 1.79856 A33 1.92368 0.00007 0.00000 0.00002 0.00002 1.92370 A34 1.87071 -0.00062 -0.00003 0.00012 0.00010 1.87081 A35 1.85599 0.00007 -0.00021 0.00002 -0.00019 1.85580 A36 0.96658 -0.00012 -0.00095 -0.00033 -0.00129 0.96529 A37 2.57350 0.00014 -0.00159 -0.00047 -0.00205 2.57145 A38 2.22335 0.00009 -0.00030 0.00007 -0.00023 2.22313 A39 1.87167 0.00032 0.00000 -0.00002 -0.00002 1.87165 A40 2.10979 -0.00019 0.00018 -0.00006 0.00012 2.10991 A41 1.87830 -0.00043 -0.00014 0.00004 -0.00011 1.87819 A42 1.72909 0.00140 -0.00046 0.00001 -0.00046 1.72864 A43 2.22329 0.00029 0.00023 -0.00012 0.00011 2.22340 A44 1.87168 -0.00014 0.00001 -0.00001 0.00000 1.87168 A45 2.10998 0.00030 -0.00017 0.00005 -0.00012 2.10986 A46 1.16999 0.00215 0.00014 0.00008 0.00022 1.17021 A47 1.46328 0.00170 -0.00011 -0.00001 -0.00012 1.46316 A48 1.89965 -0.00007 -0.00001 0.00004 0.00002 1.89967 A49 2.35307 0.00003 0.00000 -0.00001 -0.00001 2.35306 A50 2.03036 0.00004 0.00002 -0.00003 -0.00001 2.03035 A51 1.46366 0.00200 -0.00001 -0.00001 -0.00002 1.46364 A52 1.89963 0.00013 -0.00004 0.00005 0.00001 1.89964 A53 2.35304 -0.00006 0.00005 -0.00001 0.00004 2.35308 A54 2.03040 -0.00007 -0.00001 -0.00004 -0.00004 2.03036 A55 1.88214 -0.00024 0.00004 -0.00006 -0.00001 1.88213 D1 -0.01236 0.00012 0.00097 -0.00033 0.00064 -0.01172 D2 2.78252 0.00031 0.00015 -0.00034 -0.00019 2.78232 D3 -1.79676 0.00000 0.00052 -0.00008 0.00044 -1.79632 D4 -1.74049 -0.00044 0.00014 -0.00021 -0.00007 -1.74056 D5 2.94929 0.00017 0.00050 -0.00026 0.00024 2.94953 D6 -0.53902 0.00036 -0.00033 -0.00027 -0.00060 -0.53962 D7 1.16489 0.00005 0.00005 -0.00001 0.00004 1.16493 D8 1.22116 -0.00038 -0.00033 -0.00014 -0.00047 1.22069 D9 0.00106 0.00000 -0.00083 0.00000 -0.00083 0.00023 D10 2.96524 0.00000 -0.00072 -0.00002 -0.00073 2.96451 D11 -2.96329 -0.00006 -0.00039 -0.00007 -0.00046 -2.96375 D12 0.00089 -0.00005 -0.00028 -0.00008 -0.00036 0.00053 D13 2.67640 0.00012 0.00239 0.00070 0.00308 2.67948 D14 -1.59416 -0.00007 0.00185 0.00086 0.00271 -1.59144 D15 0.51183 -0.00020 0.00184 0.00073 0.00258 0.51440 D16 -0.79794 0.00035 0.00157 0.00070 0.00227 -0.79567 D17 1.21469 0.00017 0.00104 0.00087 0.00191 1.21660 D18 -2.96251 0.00004 0.00103 0.00074 0.00177 -2.96074 D19 0.96022 -0.00004 0.00191 0.00050 0.00242 0.96263 D20 2.97285 -0.00023 0.00138 0.00067 0.00205 2.97490 D21 -1.20435 -0.00036 0.00137 0.00054 0.00191 -1.20244 D22 -1.01293 0.00031 0.00107 0.00016 0.00123 -1.01170 D23 0.93213 0.00059 0.00085 0.00016 0.00101 0.93314 D24 -3.13486 -0.00003 0.00103 0.00012 0.00115 -3.13372 D25 -1.18980 0.00026 0.00081 0.00012 0.00093 -1.18887 D26 1.10631 0.00005 0.00093 0.00011 0.00104 1.10735 D27 3.05137 0.00034 0.00071 0.00011 0.00082 3.05220 D28 0.00650 -0.00009 -0.00250 -0.00080 -0.00330 0.00320 D29 2.17424 0.00031 -0.00243 -0.00084 -0.00327 2.17097 D30 -2.08080 0.00049 -0.00252 -0.00091 -0.00344 -2.08424 D31 1.16999 0.00049 -0.00180 -0.00062 -0.00243 1.16757 D32 -2.16048 -0.00040 -0.00312 -0.00081 -0.00392 -2.16441 D33 0.00726 -0.00001 -0.00304 -0.00085 -0.00389 0.00337 D34 2.03540 0.00017 -0.00314 -0.00092 -0.00406 2.03134 D35 -0.99699 0.00017 -0.00242 -0.00063 -0.00305 -1.00003 D36 2.09477 -0.00058 -0.00281 -0.00087 -0.00368 2.09109 D37 -2.02066 -0.00018 -0.00274 -0.00092 -0.00366 -2.02432 D38 0.00747 0.00000 -0.00283 -0.00099 -0.00382 0.00365 D39 -3.02491 0.00000 -0.00211 -0.00070 -0.00281 -3.02772 D40 -1.16041 -0.00066 -0.00215 -0.00056 -0.00271 -1.16312 D41 1.00734 -0.00026 -0.00208 -0.00061 -0.00268 1.00466 D42 3.03548 -0.00008 -0.00217 -0.00068 -0.00285 3.03263 D43 0.00309 -0.00008 -0.00145 -0.00039 -0.00183 0.00125 D44 2.75717 -0.00027 0.00247 0.00076 0.00323 2.76040 D45 -2.41778 -0.00073 0.00210 0.00080 0.00291 -2.41487 D46 0.92178 -0.00053 0.00131 0.00046 0.00177 0.92355 D47 -2.94767 -0.00010 -0.00028 -0.00001 -0.00029 -2.94796 D48 0.54113 -0.00031 -0.00054 -0.00006 -0.00060 0.54053 D49 -1.22033 0.00032 -0.00027 -0.00010 -0.00037 -1.22070 D50 0.01377 -0.00009 -0.00017 -0.00001 -0.00018 0.01359 D51 -2.78061 -0.00030 -0.00042 -0.00007 -0.00049 -2.78110 D52 1.74111 0.00033 -0.00016 -0.00010 -0.00026 1.74085 D53 -0.52186 0.00033 0.00203 0.00051 0.00254 -0.51931 D54 -2.68695 -0.00010 0.00187 0.00062 0.00250 -2.68445 D55 1.58346 0.00013 0.00214 0.00052 0.00266 1.58612 D56 2.95287 0.00009 0.00180 0.00048 0.00228 2.95515 D57 0.78778 -0.00033 0.00165 0.00059 0.00224 0.79001 D58 -1.22499 -0.00010 0.00191 0.00049 0.00239 -1.22260 D59 0.11960 -0.00054 0.00081 0.00025 0.00106 0.12065 D60 2.21989 -0.00014 0.00070 0.00016 0.00086 2.22075 D61 -0.92784 0.00063 0.00120 0.00041 0.00161 -0.92623 D62 -2.76838 0.00036 0.00195 0.00086 0.00282 -2.76556 D63 2.40646 0.00067 0.00199 0.00079 0.00278 2.40924 D64 -1.71430 0.00189 -0.00101 -0.00005 -0.00106 -1.71536 D65 -0.00018 -0.00065 -0.00054 0.00011 -0.00043 -0.00061 D66 2.72291 0.00055 -0.00043 -0.00007 -0.00050 2.72240 D67 1.84621 0.00137 -0.00077 -0.00002 -0.00079 1.84543 D68 -2.72285 -0.00117 -0.00030 0.00014 -0.00016 -2.72301 D69 0.00024 0.00003 -0.00019 -0.00004 -0.00023 0.00001 D70 1.90210 -0.00123 -0.00004 -0.00014 -0.00018 1.90192 D71 1.36493 -0.00079 -0.00031 -0.00022 -0.00054 1.36439 D72 -1.70926 -0.00053 -0.00037 -0.00016 -0.00053 -1.70979 D73 -2.24644 -0.00009 -0.00064 -0.00025 -0.00089 -2.24733 D74 -0.00279 0.00008 0.00006 0.00006 0.00011 -0.00267 D75 3.12179 0.00018 0.00029 -0.00001 0.00028 3.12207 D76 -2.75827 -0.00046 0.00041 0.00005 0.00047 -2.75780 D77 0.36631 -0.00037 0.00065 -0.00002 0.00063 0.36694 D78 -1.36230 0.00139 -0.00036 -0.00027 -0.00063 -1.36293 D79 2.24864 0.00013 -0.00054 -0.00005 -0.00059 2.24806 D80 -1.94792 -0.00019 0.00060 -0.00003 0.00057 -1.94735 D81 1.21065 -0.00033 0.00068 -0.00014 0.00055 1.21120 D82 0.00238 -0.00014 0.00027 0.00001 0.00027 0.00265 D83 -3.12223 -0.00028 0.00034 -0.00010 0.00025 -3.12198 D84 2.75817 0.00098 0.00048 -0.00021 0.00027 2.75845 D85 -0.36644 0.00084 0.00056 -0.00031 0.00025 -0.36619 D86 0.00426 -0.00017 0.00011 -0.00006 0.00006 0.00432 D87 -3.12386 -0.00025 -0.00007 0.00000 -0.00007 -3.12394 D88 -0.00412 0.00019 -0.00023 0.00003 -0.00020 -0.00431 D89 3.12404 0.00030 -0.00029 0.00011 -0.00018 3.12386 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006460 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-2.575617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034178 -0.162732 -0.046786 2 1 0 -0.057757 -0.146314 1.053681 3 6 0 1.161623 -0.216198 -0.733284 4 1 0 2.117665 -0.232260 -0.184407 5 6 0 1.209563 -0.688166 -2.145185 6 1 0 2.088982 -0.235277 -2.675807 7 1 0 1.393691 -1.799209 -2.119014 8 6 0 -1.215810 0.092794 -0.773254 9 1 0 -2.151059 0.306581 -0.233423 10 6 0 -1.122085 0.277031 -2.137583 11 1 0 -1.985695 0.656043 -2.708594 12 6 0 -0.066717 -0.414872 -2.928774 13 1 0 0.171265 0.172427 -3.855279 14 1 0 -0.500358 -1.394418 -3.277344 15 6 0 -0.000666 2.165166 -2.005745 16 6 0 1.167249 1.913026 -1.286790 17 1 0 -0.113714 2.213764 -3.090950 18 6 0 -0.919008 2.919825 -1.106074 19 1 0 2.164736 1.721322 -1.688080 20 6 0 0.988922 2.507906 0.068428 21 8 0 -0.286086 3.104168 0.139580 22 8 0 -2.035719 3.397688 -1.221696 23 8 0 1.683540 2.594780 1.067782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100842 0.000000 3 C 1.379883 2.164489 0.000000 4 H 2.157360 2.504537 1.102515 0.000000 5 C 2.495245 3.483166 1.489469 2.208427 0.000000 6 H 3.380063 4.304124 2.152616 2.491568 1.122518 7 H 3.001832 3.860668 2.116607 2.592715 1.126501 8 C 1.410427 2.176224 2.397762 3.400656 2.893878 9 H 2.176298 2.498732 3.390726 4.302878 3.992260 10 C 2.397574 3.390601 2.725922 3.817100 2.523538 11 H 3.400593 4.302956 3.816840 4.898793 3.511980 12 C 2.893179 3.991509 2.523582 3.512324 1.522364 13 H 3.828728 4.924625 3.298286 4.174631 2.177867 14 H 3.488679 4.528955 3.259237 4.215557 2.168964 15 C 3.042656 3.834877 2.939552 3.681338 3.102516 16 C 2.699964 3.349525 2.199999 2.592448 2.739495 17 H 3.862770 4.769807 3.617981 4.405687 3.326670 18 C 3.377451 3.848052 3.781884 4.472862 4.316036 19 H 3.328472 3.993093 2.381566 2.465711 2.631907 20 C 2.862222 3.018467 2.844874 2.974305 3.894052 21 O 3.281894 3.384279 3.725934 4.124892 4.673212 22 O 4.250079 4.652915 4.849919 5.612761 5.298952 23 O 3.434632 3.247447 3.379029 3.122274 4.617960 6 7 8 9 10 6 H 0.000000 7 H 1.799814 0.000000 8 C 3.827400 3.492885 0.000000 9 H 4.923089 4.533769 1.100824 0.000000 10 C 3.295921 3.261939 1.379898 2.164599 0.000000 11 H 4.171154 4.218545 2.157664 2.505184 1.102509 12 C 2.177909 2.169077 2.494875 3.482800 1.489468 13 H 2.288016 2.897636 3.380709 4.304536 2.152714 14 H 2.900024 2.256770 2.999023 3.857936 2.116446 15 C 3.252344 4.203966 2.700062 3.349576 2.200004 16 C 2.719222 3.811110 3.042356 3.834242 2.939621 17 H 3.319942 4.395553 3.329390 3.994194 2.382573 18 C 4.633222 5.352001 2.861986 3.018032 2.844224 19 H 2.193086 3.629649 3.862267 4.769026 3.618179 20 C 4.033114 4.847677 3.376690 3.846612 3.781485 21 O 4.971846 5.653848 3.281162 3.382861 3.725193 22 O 5.685599 6.290769 3.434483 3.247296 3.378176 23 O 4.710422 5.435699 4.249186 4.651144 4.849521 11 12 13 14 15 11 H 0.000000 12 C 2.208577 0.000000 13 H 2.490230 1.122483 0.000000 14 H 2.595013 1.126525 1.800025 0.000000 15 C 2.590713 2.740975 2.724215 3.812781 0.000000 16 C 3.680026 3.104495 3.258650 4.205045 1.394451 17 H 2.465158 2.634053 2.198288 3.633623 1.092159 18 C 2.971633 3.894719 4.036709 4.847925 1.490728 19 H 4.404810 3.328968 3.327124 4.397309 2.233131 20 C 4.470972 4.317432 4.638803 5.351661 2.323563 21 O 4.122388 4.674030 4.976261 5.653190 2.359154 22 O 3.119293 4.618083 4.712626 5.435743 2.505051 23 O 5.610972 5.300365 5.691336 6.289932 3.530961 16 17 18 19 20 16 C 0.000000 17 H 2.233003 0.000000 18 C 2.323526 2.255383 0.000000 19 H 1.092138 2.720639 3.359259 0.000000 20 C 1.490737 3.359165 2.278010 2.255343 0.000000 21 O 2.359138 3.355421 1.409336 3.355463 1.409339 22 O 3.530929 2.930851 1.220149 4.546596 3.406550 23 O 2.505066 4.546465 3.406547 2.930743 1.220144 21 22 23 21 O 0.000000 22 O 2.236167 0.000000 23 O 2.236171 4.440637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.820947 -0.705638 1.422886 2 1 0 -0.282343 -1.250108 2.213652 3 6 0 -1.316305 -1.363123 0.315451 4 1 0 -1.168489 -2.449736 0.201601 5 6 0 -2.403420 -0.760951 -0.505577 6 1 0 -2.349549 -1.142164 -1.560006 7 1 0 -3.381447 -1.129663 -0.085435 8 6 0 -0.820368 0.704789 1.423174 9 1 0 -0.281191 1.248623 2.213962 10 6 0 -1.315858 1.362799 0.316091 11 1 0 -1.166325 2.449056 0.201142 12 6 0 -2.404648 0.761411 -0.503288 13 1 0 -2.354946 1.145843 -1.556715 14 1 0 -3.381804 1.127096 -0.078438 15 6 0 0.282195 0.697081 -1.041503 16 6 0 0.282426 -0.697371 -1.041319 17 1 0 -0.178258 1.359890 -1.777354 18 6 0 1.463194 1.139134 -0.246454 19 1 0 -0.178154 -1.360749 -1.776548 20 6 0 1.463556 -1.138876 -0.246145 21 8 0 2.149899 0.000304 0.220160 22 8 0 1.941150 2.220565 0.054921 23 8 0 1.941896 -2.220072 0.055449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582674 0.8610827 0.6517020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8884416882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523877049044E-01 A.U. after 11 cycles Convg = 0.3647D-08 -V/T = 0.9989 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 -0.000042817 -0.000001930 0.000009841 2 1 0.000004820 -0.000020522 -0.000001977 3 6 -0.000063669 -0.011025823 0.002862897 4 1 0.000021457 0.000086982 -0.000028561 5 6 0.000055417 -0.000055922 0.000020536 6 1 0.000002550 -0.000007853 -0.000009119 7 1 -0.000036037 -0.000007392 -0.000006366 8 6 0.000023973 -0.000014145 0.000012136 9 1 -0.000002558 0.000001148 -0.000005909 10 6 -0.005774011 -0.009696486 -0.000691516 11 1 0.000002510 0.000002324 0.000003349 12 6 -0.000035643 0.000003714 -0.000020538 13 1 -0.000000106 0.000010576 0.000001508 14 1 0.000009815 0.000002904 0.000000695 15 6 0.005787241 0.009735703 0.000678027 16 6 0.000042595 0.010970990 -0.002807394 17 1 -0.000018541 -0.000030613 -0.000005744 18 6 -0.000009217 0.000005782 0.000005684 19 1 0.000028845 0.000036337 -0.000004688 20 6 -0.000006400 0.000005267 -0.000001684 21 8 0.000006744 0.000003110 -0.000007757 22 8 0.000003296 -0.000001974 -0.000002746 23 8 -0.000000264 -0.000002176 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025823 RMS 0.002730971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007259792 RMS 0.000961709 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.54D-07 DEPred=-2.58D-07 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.84D-02 DXMaxT set to 1.76D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00569 0.00907 0.01076 0.01292 Eigenvalues --- 0.01743 0.02013 0.02109 0.02325 0.02384 Eigenvalues --- 0.02518 0.03062 0.03257 0.03417 0.03638 Eigenvalues --- 0.04085 0.04409 0.04843 0.04982 0.05207 Eigenvalues --- 0.05704 0.06418 0.06710 0.07643 0.08372 Eigenvalues --- 0.08941 0.09567 0.10962 0.11261 0.12358 Eigenvalues --- 0.14432 0.15412 0.15874 0.16221 0.17058 Eigenvalues --- 0.24512 0.24985 0.25720 0.26253 0.28478 Eigenvalues --- 0.28658 0.30867 0.30997 0.31196 0.31238 Eigenvalues --- 0.31616 0.32255 0.33375 0.33549 0.33754 Eigenvalues --- 0.33835 0.35190 0.36328 0.38965 0.42844 Eigenvalues --- 0.45693 0.51545 0.60363 0.63773 0.95331 Eigenvalues --- 1.055771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.10046580D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16539 -1.44281 -0.24515 0.92072 -0.39815 Iteration 1 RMS(Cart)= 0.00088047 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08029 0.00000 -0.00002 0.00000 -0.00003 2.08026 R2 2.60760 0.00041 0.00007 0.00001 0.00009 2.60769 R3 2.66532 0.00086 -0.00001 -0.00004 -0.00005 2.66527 R4 2.08345 0.00000 0.00000 0.00001 0.00000 2.08345 R5 2.81469 -0.00034 -0.00010 0.00013 0.00003 2.81472 R6 4.15739 0.00726 0.00000 0.00000 0.00000 4.15740 R7 4.50051 0.00276 0.00086 -0.00002 0.00084 4.50134 R8 2.12125 0.00000 -0.00008 0.00005 -0.00002 2.12123 R9 2.12878 0.00000 0.00004 0.00003 0.00007 2.12885 R10 2.87685 0.00046 -0.00006 0.00016 0.00010 2.87695 R11 4.97358 0.00135 0.00112 0.00043 0.00155 4.97514 R12 2.08026 0.00000 0.00003 -0.00003 0.00000 2.08026 R13 2.60763 0.00045 0.00001 0.00003 0.00003 2.60766 R14 2.08344 0.00000 0.00002 -0.00002 0.00000 2.08344 R15 2.81469 -0.00055 0.00000 0.00000 0.00000 2.81469 R16 4.15740 0.00685 0.00000 0.00000 0.00000 4.15740 R17 4.50241 0.00278 -0.00020 -0.00028 -0.00047 4.50194 R18 2.12118 0.00000 -0.00002 0.00004 0.00002 2.12121 R19 2.12882 -0.00001 0.00000 -0.00002 -0.00001 2.12881 R20 4.97764 0.00151 -0.00053 -0.00042 -0.00095 4.97669 R21 2.63513 -0.00112 0.00001 0.00007 0.00008 2.63521 R22 2.06388 -0.00057 0.00000 0.00001 0.00001 2.06389 R23 2.81707 -0.00001 0.00006 -0.00005 0.00001 2.81708 R24 2.06384 -0.00096 0.00001 0.00007 0.00008 2.06392 R25 2.81708 0.00012 -0.00002 0.00000 -0.00002 2.81707 R26 2.66326 -0.00019 -0.00005 0.00003 -0.00002 2.66324 R27 2.30575 0.00000 0.00000 0.00000 0.00000 2.30574 R28 2.66326 -0.00010 0.00001 0.00001 0.00002 2.66329 R29 2.30574 0.00000 -0.00001 0.00000 0.00000 2.30573 A1 2.11352 -0.00001 0.00009 -0.00001 0.00008 2.11360 A2 2.08777 0.00000 0.00005 0.00003 0.00008 2.08784 A3 2.06780 0.00003 -0.00017 0.00001 -0.00017 2.06763 A4 2.09943 0.00028 0.00014 0.00003 0.00017 2.09960 A5 2.10803 -0.00025 -0.00026 -0.00006 -0.00033 2.10771 A6 1.66080 0.00039 0.00050 -0.00006 0.00043 1.66124 A7 2.13287 -0.00019 0.00045 -0.00005 0.00040 2.13327 A8 2.02571 0.00003 0.00003 0.00008 0.00011 2.02583 A9 1.70837 -0.00016 -0.00061 -0.00023 -0.00084 1.70753 A10 1.41638 0.00035 -0.00037 -0.00022 -0.00058 1.41580 A11 1.63895 -0.00044 0.00035 0.00015 0.00050 1.63945 A12 1.92353 0.00004 0.00025 -0.00003 0.00023 1.92375 A13 1.87105 -0.00057 -0.00023 0.00005 -0.00018 1.87087 A14 1.98673 0.00029 0.00002 -0.00005 -0.00003 1.98670 A15 1.85548 0.00010 -0.00010 0.00011 0.00001 1.85549 A16 1.91884 0.00004 0.00008 -0.00002 0.00007 1.91890 A17 0.96236 -0.00016 0.00105 0.00023 0.00128 0.96364 A18 1.90291 0.00006 -0.00005 -0.00005 -0.00011 1.90281 A19 2.56729 0.00024 0.00120 0.00037 0.00157 2.56886 A20 1.80216 -0.00032 -0.00103 -0.00027 -0.00130 1.80086 A21 2.08791 -0.00004 0.00005 -0.00003 0.00002 2.08793 A22 2.06751 0.00010 0.00005 0.00004 0.00009 2.06760 A23 2.11371 -0.00006 -0.00011 -0.00001 -0.00012 2.11359 A24 2.09991 0.00021 -0.00014 0.00000 -0.00014 2.09978 A25 2.10749 -0.00021 0.00014 0.00001 0.00015 2.10765 A26 2.13283 -0.00023 0.00007 0.00010 0.00017 2.13299 A27 2.02595 0.00006 0.00001 -0.00001 0.00000 2.02594 A28 1.41500 0.00031 0.00004 -0.00003 0.00001 1.41501 A29 1.98668 0.00028 -0.00008 0.00000 -0.00008 1.98660 A30 1.91882 0.00013 0.00002 0.00005 0.00006 1.91888 A31 1.90274 0.00005 -0.00006 0.00003 -0.00003 1.90271 A32 1.79856 -0.00020 0.00098 0.00027 0.00125 1.79981 A33 1.92370 0.00007 0.00003 -0.00006 -0.00003 1.92367 A34 1.87081 -0.00062 0.00017 -0.00003 0.00014 1.87096 A35 1.85580 0.00007 -0.00009 0.00002 -0.00007 1.85573 A36 0.96529 -0.00013 -0.00070 -0.00024 -0.00093 0.96436 A37 2.57145 0.00014 -0.00102 -0.00031 -0.00133 2.57012 A38 2.22313 0.00010 -0.00008 0.00006 -0.00003 2.22310 A39 1.87165 0.00032 -0.00004 0.00004 0.00000 1.87165 A40 2.10991 -0.00020 -0.00004 0.00001 -0.00002 2.10989 A41 1.87819 -0.00041 -0.00021 0.00009 -0.00012 1.87807 A42 1.72864 0.00140 -0.00008 -0.00004 -0.00012 1.72851 A43 2.22340 0.00028 -0.00002 -0.00002 -0.00004 2.22336 A44 1.87168 -0.00014 -0.00001 0.00000 -0.00001 1.87167 A45 2.10986 0.00031 -0.00005 0.00001 -0.00004 2.10982 A46 1.17021 0.00215 0.00008 0.00012 0.00020 1.17042 A47 1.46316 0.00169 -0.00011 0.00017 0.00005 1.46321 A48 1.89967 -0.00008 0.00005 -0.00006 -0.00001 1.89966 A49 2.35306 0.00003 -0.00003 0.00001 -0.00002 2.35304 A50 2.03035 0.00004 -0.00002 0.00006 0.00003 2.03038 A51 1.46364 0.00201 -0.00015 0.00001 -0.00015 1.46349 A52 1.89964 0.00013 0.00006 -0.00006 0.00000 1.89964 A53 2.35308 -0.00007 0.00001 0.00000 0.00001 2.35309 A54 2.03036 -0.00006 -0.00007 0.00006 -0.00001 2.03035 A55 1.88213 -0.00023 -0.00006 0.00008 0.00002 1.88215 D1 -0.01172 0.00011 -0.00030 -0.00036 -0.00066 -0.01238 D2 2.78232 0.00031 -0.00059 -0.00019 -0.00078 2.78155 D3 -1.79632 -0.00001 0.00008 -0.00006 0.00003 -1.79629 D4 -1.74056 -0.00045 -0.00021 -0.00005 -0.00026 -1.74082 D5 2.94953 0.00016 -0.00049 -0.00023 -0.00072 2.94881 D6 -0.53962 0.00037 -0.00078 -0.00005 -0.00084 -0.54045 D7 1.16493 0.00005 -0.00011 0.00008 -0.00003 1.16490 D8 1.22069 -0.00039 -0.00040 0.00008 -0.00032 1.22037 D9 0.00023 0.00000 -0.00023 -0.00001 -0.00024 -0.00001 D10 2.96451 0.00000 -0.00023 -0.00006 -0.00028 2.96423 D11 -2.96375 -0.00006 -0.00004 -0.00014 -0.00018 -2.96393 D12 0.00053 -0.00006 -0.00004 -0.00018 -0.00022 0.00031 D13 2.67948 0.00010 0.00216 0.00030 0.00245 2.68193 D14 -1.59144 -0.00007 0.00205 0.00044 0.00249 -1.58895 D15 0.51440 -0.00020 0.00183 0.00038 0.00221 0.51662 D16 -0.79567 0.00035 0.00190 0.00045 0.00236 -0.79331 D17 1.21660 0.00017 0.00179 0.00060 0.00239 1.21899 D18 -2.96074 0.00004 0.00157 0.00054 0.00211 -2.95863 D19 0.96263 -0.00005 0.00140 0.00029 0.00169 0.96432 D20 2.97490 -0.00022 0.00129 0.00044 0.00172 2.97662 D21 -1.20244 -0.00035 0.00107 0.00037 0.00144 -1.20099 D22 -1.01170 0.00031 0.00066 -0.00003 0.00063 -1.01107 D23 0.93314 0.00059 0.00055 -0.00002 0.00053 0.93367 D24 -3.13372 -0.00003 0.00052 0.00000 0.00052 -3.13319 D25 -1.18887 0.00026 0.00041 0.00001 0.00042 -1.18845 D26 1.10735 0.00005 0.00051 -0.00008 0.00044 1.10779 D27 3.05220 0.00033 0.00040 -0.00007 0.00033 3.05253 D28 0.00320 -0.00009 -0.00191 -0.00045 -0.00236 0.00084 D29 2.17097 0.00030 -0.00191 -0.00050 -0.00240 2.16857 D30 -2.08424 0.00048 -0.00204 -0.00043 -0.00247 -2.08671 D31 1.16757 0.00049 -0.00144 -0.00032 -0.00177 1.16580 D32 -2.16441 -0.00039 -0.00232 -0.00037 -0.00269 -2.16710 D33 0.00337 0.00000 -0.00233 -0.00041 -0.00273 0.00063 D34 2.03134 0.00019 -0.00245 -0.00034 -0.00280 2.02854 D35 -1.00003 0.00019 -0.00186 -0.00023 -0.00210 -1.00213 D36 2.09109 -0.00057 -0.00222 -0.00046 -0.00268 2.08841 D37 -2.02432 -0.00018 -0.00222 -0.00050 -0.00273 -2.02705 D38 0.00365 0.00000 -0.00235 -0.00044 -0.00279 0.00086 D39 -3.02772 0.00000 -0.00176 -0.00033 -0.00209 -3.02981 D40 -1.16312 -0.00065 -0.00150 -0.00019 -0.00169 -1.16481 D41 1.00466 -0.00026 -0.00150 -0.00024 -0.00173 1.00293 D42 3.03263 -0.00007 -0.00163 -0.00017 -0.00180 3.03083 D43 0.00125 -0.00007 -0.00103 -0.00006 -0.00109 0.00016 D44 2.76040 -0.00027 0.00191 0.00022 0.00213 2.76252 D45 -2.41487 -0.00073 0.00199 0.00041 0.00239 -2.41248 D46 0.92355 -0.00053 0.00108 0.00005 0.00113 0.92468 D47 -2.94796 -0.00009 -0.00011 0.00010 -0.00002 -2.94798 D48 0.54053 -0.00030 -0.00016 0.00010 -0.00006 0.54047 D49 -1.22070 0.00033 -0.00012 0.00013 0.00001 -1.22069 D50 0.01359 -0.00008 -0.00009 0.00004 -0.00005 0.01354 D51 -2.78110 -0.00029 -0.00014 0.00005 -0.00009 -2.78120 D52 1.74085 0.00033 -0.00010 0.00008 -0.00002 1.74083 D53 -0.51931 0.00032 0.00122 0.00026 0.00148 -0.51783 D54 -2.68445 -0.00010 0.00123 0.00025 0.00148 -2.68298 D55 1.58612 0.00013 0.00122 0.00027 0.00149 1.58761 D56 2.95515 0.00009 0.00120 0.00026 0.00146 2.95662 D57 0.79001 -0.00033 0.00121 0.00025 0.00146 0.79147 D58 -1.22260 -0.00011 0.00120 0.00027 0.00148 -1.22112 D59 0.12065 -0.00054 0.00055 -0.00009 0.00046 0.12111 D60 2.22075 -0.00014 0.00042 -0.00009 0.00033 2.22108 D61 -0.92623 0.00063 0.00091 0.00012 0.00103 -0.92519 D62 -2.76556 0.00036 0.00157 0.00025 0.00182 -2.76374 D63 2.40924 0.00068 0.00165 0.00022 0.00187 2.41111 D64 -1.71536 0.00189 -0.00070 0.00028 -0.00041 -1.71578 D65 -0.00061 -0.00065 -0.00028 0.00031 0.00003 -0.00058 D66 2.72240 0.00055 -0.00051 0.00029 -0.00022 2.72218 D67 1.84543 0.00137 -0.00029 0.00001 -0.00028 1.84514 D68 -2.72301 -0.00117 0.00012 0.00004 0.00016 -2.72284 D69 0.00001 0.00003 -0.00010 0.00002 -0.00009 -0.00008 D70 1.90192 -0.00124 0.00010 -0.00022 -0.00012 1.90180 D71 1.36439 -0.00079 -0.00008 -0.00024 -0.00032 1.36407 D72 -1.70979 -0.00053 -0.00036 0.00009 -0.00026 -1.71006 D73 -2.24733 -0.00008 -0.00054 0.00008 -0.00046 -2.24779 D74 -0.00267 0.00009 0.00012 0.00000 0.00012 -0.00255 D75 3.12207 0.00018 0.00022 -0.00004 0.00018 3.12225 D76 -2.75780 -0.00047 0.00051 -0.00027 0.00024 -2.75756 D77 0.36694 -0.00038 0.00061 -0.00031 0.00030 0.36724 D78 -1.36293 0.00138 -0.00035 -0.00010 -0.00046 -1.36339 D79 2.24806 0.00013 -0.00011 -0.00008 -0.00018 2.24787 D80 -1.94735 -0.00020 0.00032 -0.00010 0.00022 -1.94713 D81 1.21120 -0.00033 0.00027 -0.00009 0.00019 1.21138 D82 0.00265 -0.00014 0.00005 -0.00002 0.00003 0.00269 D83 -3.12198 -0.00027 0.00000 -0.00001 0.00000 -3.12199 D84 2.75845 0.00097 -0.00015 -0.00005 -0.00020 2.75825 D85 -0.36619 0.00084 -0.00020 -0.00003 -0.00023 -0.36642 D86 0.00432 -0.00017 -0.00009 -0.00001 -0.00010 0.00423 D87 -3.12394 -0.00025 -0.00016 0.00002 -0.00014 -3.12408 D88 -0.00431 0.00019 0.00002 0.00002 0.00004 -0.00427 D89 3.12386 0.00030 0.00006 0.00001 0.00007 3.12393 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004961 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.226309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034340 -0.162841 -0.046692 2 1 0 -0.058065 -0.146381 1.053758 3 6 0 1.161555 -0.215846 -0.733155 4 1 0 2.117692 -0.230873 -0.184412 5 6 0 1.209415 -0.688863 -2.144726 6 1 0 2.089758 -0.237903 -2.675434 7 1 0 1.391689 -1.800225 -2.117503 8 6 0 -1.215886 0.092249 -0.773399 9 1 0 -2.151374 0.305544 -0.233786 10 6 0 -1.122026 0.276789 -2.137696 11 1 0 -1.985814 0.655481 -2.708654 12 6 0 -0.066221 -0.414293 -2.929021 13 1 0 0.172553 0.174207 -3.854574 14 1 0 -0.499680 -1.393307 -3.279294 15 6 0 -0.001112 2.165209 -2.005632 16 6 0 1.167189 1.913247 -1.287164 17 1 0 -0.114601 2.213837 -3.090795 18 6 0 -0.919152 2.919805 -1.105590 19 1 0 2.164570 1.721780 -1.688941 20 6 0 0.989424 2.508292 0.068045 21 8 0 -0.285630 3.104423 0.139706 22 8 0 -2.036035 3.397380 -1.220717 23 8 0 1.684475 2.595363 1.067079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100829 0.000000 3 C 1.379930 2.164568 0.000000 4 H 2.157507 2.504819 1.102517 0.000000 5 C 2.495069 3.482971 1.489485 2.208518 0.000000 6 H 3.380490 4.304462 2.152788 2.491189 1.122506 7 H 3.000474 3.859259 2.116515 2.593605 1.126539 8 C 1.410399 2.176235 2.397659 3.400597 2.893572 9 H 2.176286 2.498790 3.390681 4.302919 3.991922 10 C 2.397630 3.390643 2.725833 3.816911 2.523519 11 H 3.400580 4.302899 3.816771 4.898590 3.512088 12 C 2.893452 3.991788 2.523617 3.512265 1.522418 13 H 3.828364 4.924194 3.297502 4.173457 2.177970 14 H 3.490029 4.530473 3.260206 4.216656 2.168984 15 C 3.042756 3.834913 2.939458 3.680677 3.103297 16 C 2.700478 3.350108 2.199999 2.591673 2.740105 17 H 3.862849 4.769816 3.618066 4.405315 3.327722 18 C 3.377405 3.847825 3.781582 4.471886 4.316607 19 H 3.329262 3.994061 2.382008 2.465493 2.632730 20 C 2.862902 3.019296 2.844728 2.973171 3.894425 21 O 3.282210 3.384524 3.725643 4.123737 4.673629 22 O 4.249740 4.652295 4.849506 5.611738 5.299446 23 O 3.435477 3.248658 3.378933 3.121140 4.618173 6 7 8 9 10 6 H 0.000000 7 H 1.799844 0.000000 8 C 3.828057 3.491063 0.000000 9 H 4.923838 4.531661 1.100825 0.000000 10 C 3.296911 3.260852 1.379917 2.164546 0.000000 11 H 4.172472 4.217520 2.157598 2.504963 1.102511 12 C 2.177996 2.169072 2.494999 3.482861 1.489468 13 H 2.288204 2.898636 3.380550 4.304416 2.152703 14 H 2.899102 2.256683 2.999889 3.858667 2.116550 15 C 3.255045 4.204411 2.700229 3.349839 2.200003 16 C 2.721374 3.811789 3.042867 3.834994 2.939711 17 H 3.323063 4.396465 3.329308 3.994062 2.382322 18 C 4.635631 5.351882 2.862425 3.018738 2.844632 19 H 2.195250 3.631189 3.862781 4.769757 3.618162 20 C 4.034724 4.847860 3.377675 3.848092 3.781945 21 O 4.973793 5.653668 3.282123 3.384409 3.725805 22 O 5.688027 6.290359 3.434623 3.247582 3.378513 23 O 4.711482 5.435852 4.250299 4.652877 4.850032 11 12 13 14 15 11 H 0.000000 12 C 2.208577 0.000000 13 H 2.490644 1.122494 0.000000 14 H 2.594563 1.126519 1.799984 0.000000 15 C 2.590860 2.740569 2.722652 3.812324 0.000000 16 C 3.680223 3.103940 3.256556 4.204799 1.394493 17 H 2.464943 2.633549 2.196795 3.632535 1.092165 18 C 2.972330 3.894689 4.035721 4.848080 1.490734 19 H 4.404827 3.328219 3.324618 4.396729 2.233183 20 C 4.471577 4.317209 4.637043 5.352063 2.323576 21 O 4.123239 4.674034 4.974975 5.653756 2.359142 22 O 3.120015 4.618152 4.712103 5.435882 2.505045 23 O 5.611624 5.300169 5.689515 6.290547 3.530976 16 17 18 19 20 16 C 0.000000 17 H 2.233031 0.000000 18 C 2.323564 2.255379 0.000000 19 H 1.092179 2.720650 3.359302 0.000000 20 C 1.490727 3.359143 2.278031 2.255342 0.000000 21 O 2.359140 3.355374 1.409325 3.355463 1.409351 22 O 3.530965 2.930849 1.220147 4.546643 3.406580 23 O 2.505060 4.546444 3.406557 2.930748 1.220142 21 22 23 21 O 0.000000 22 O 2.236178 0.000000 23 O 2.236174 4.440657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.821085 -0.704991 1.423338 2 1 0 -0.282455 -1.248914 2.214445 3 6 0 -1.315827 -1.363030 0.315899 4 1 0 -1.167024 -2.449497 0.201920 5 6 0 -2.403682 -0.761646 -0.504756 6 1 0 -2.351466 -1.144383 -1.558704 7 1 0 -3.381297 -1.129349 -0.082676 8 6 0 -0.821194 0.705408 1.423000 9 1 0 -0.282684 1.249876 2.213808 10 6 0 -1.316381 1.362802 0.315393 11 1 0 -1.167212 2.449093 0.200271 12 6 0 -2.404394 0.760772 -0.504546 13 1 0 -2.353206 1.143821 -1.558418 14 1 0 -3.382004 1.127334 -0.081515 15 6 0 0.282316 0.697067 -1.041434 16 6 0 0.282614 -0.697425 -1.041286 17 1 0 -0.178051 1.359853 -1.777369 18 6 0 1.463260 1.139160 -0.246315 19 1 0 -0.177811 -1.360797 -1.776678 20 6 0 1.463796 -1.138871 -0.246174 21 8 0 2.150071 0.000351 0.220164 22 8 0 1.941043 2.220621 0.055224 23 8 0 1.942219 -2.220037 0.055388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582223 0.8609743 0.6516523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8782527948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523880412533E-01 A.U. after 10 cycles Convg = 0.7910D-08 -V/T = 0.9989 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 -0.000016411 0.000024381 -0.000013999 2 1 0.000006305 -0.000015098 0.000000887 3 6 -0.000042893 -0.010988934 0.002849824 4 1 0.000008879 0.000056788 -0.000021565 5 6 0.000034644 -0.000054195 0.000012207 6 1 -0.000010069 0.000011787 0.000005275 7 1 -0.000029447 0.000009849 -0.000009033 8 6 0.000014654 -0.000014774 0.000013994 9 1 -0.000003412 -0.000000947 -0.000000775 10 6 -0.005759708 -0.009686520 -0.000690015 11 1 0.000008242 0.000008348 -0.000003116 12 6 -0.000011923 -0.000008987 -0.000001850 13 1 0.000003276 0.000002793 0.000005028 14 1 0.000008504 0.000003501 0.000007519 15 6 0.005791619 0.009723233 0.000683875 16 6 0.000024777 0.010932926 -0.002829951 17 1 -0.000016439 -0.000014682 -0.000003417 18 6 0.000001674 -0.000008180 0.000000304 19 1 -0.000005652 0.000015185 0.000001211 20 6 -0.000020223 0.000000458 -0.000006655 21 8 0.000008772 0.000002521 -0.000000149 22 8 0.000003474 0.000002445 -0.000000157 23 8 0.000001359 -0.000001899 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.010988934 RMS 0.002725250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007236406 RMS 0.000958637 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.36D-07 DEPred=-1.23D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.34D-02 DXMaxT set to 1.76D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00086 0.00520 0.00897 0.01056 0.01260 Eigenvalues --- 0.01376 0.02012 0.02114 0.02325 0.02361 Eigenvalues --- 0.02509 0.02923 0.03231 0.03281 0.03733 Eigenvalues --- 0.04047 0.04369 0.04845 0.04959 0.05124 Eigenvalues --- 0.05502 0.06303 0.06681 0.07481 0.08314 Eigenvalues --- 0.08651 0.09588 0.10951 0.11412 0.12348 Eigenvalues --- 0.14391 0.15432 0.15826 0.16193 0.17034 Eigenvalues --- 0.24524 0.24991 0.25724 0.26369 0.28488 Eigenvalues --- 0.28703 0.30804 0.30999 0.31143 0.31247 Eigenvalues --- 0.31598 0.32108 0.33375 0.33539 0.33758 Eigenvalues --- 0.33839 0.35164 0.36455 0.39072 0.42861 Eigenvalues --- 0.45663 0.51657 0.60873 0.64197 0.95336 Eigenvalues --- 1.058211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.04417548D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86811 -1.09095 -0.09523 0.47955 -0.16148 Iteration 1 RMS(Cart)= 0.00035949 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08026 0.00000 -0.00002 0.00001 0.00000 2.08026 R2 2.60769 0.00038 0.00006 -0.00002 0.00004 2.60773 R3 2.66527 0.00086 -0.00008 0.00004 -0.00004 2.66523 R4 2.08345 0.00000 0.00000 -0.00002 -0.00002 2.08343 R5 2.81472 -0.00036 0.00006 -0.00010 -0.00004 2.81468 R6 4.15740 0.00724 0.00000 0.00000 0.00000 4.15740 R7 4.50134 0.00274 0.00031 0.00002 0.00032 4.50166 R8 2.12123 -0.00001 0.00000 -0.00004 -0.00004 2.12119 R9 2.12885 -0.00001 -0.00001 -0.00004 -0.00005 2.12880 R10 2.87695 0.00043 0.00011 -0.00006 0.00004 2.87699 R11 4.97514 0.00133 0.00093 0.00020 0.00113 4.97627 R12 2.08026 0.00000 0.00000 0.00001 0.00001 2.08027 R13 2.60766 0.00045 0.00006 -0.00001 0.00006 2.60772 R14 2.08344 0.00000 -0.00001 0.00000 -0.00001 2.08344 R15 2.81469 -0.00056 0.00003 -0.00004 -0.00002 2.81467 R16 4.15740 0.00683 0.00000 0.00000 0.00000 4.15740 R17 4.50194 0.00278 -0.00020 -0.00006 -0.00026 4.50168 R18 2.12121 0.00000 0.00002 -0.00003 -0.00001 2.12120 R19 2.12881 -0.00001 -0.00004 0.00000 -0.00004 2.12877 R20 4.97669 0.00152 -0.00024 -0.00008 -0.00032 4.97636 R21 2.63521 -0.00114 0.00005 -0.00007 -0.00002 2.63519 R22 2.06389 -0.00057 0.00002 -0.00001 0.00001 2.06390 R23 2.81708 -0.00002 0.00001 -0.00001 0.00001 2.81709 R24 2.06392 -0.00098 0.00006 -0.00008 -0.00002 2.06390 R25 2.81707 0.00012 -0.00001 0.00001 -0.00001 2.81706 R26 2.66324 -0.00019 0.00000 -0.00001 -0.00001 2.66323 R27 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 R28 2.66329 -0.00011 0.00001 -0.00003 -0.00002 2.66326 R29 2.30573 0.00000 0.00000 0.00000 0.00000 2.30574 A1 2.11360 -0.00002 0.00000 -0.00003 -0.00003 2.11358 A2 2.08784 -0.00001 0.00010 0.00002 0.00012 2.08796 A3 2.06763 0.00003 -0.00008 0.00001 -0.00007 2.06756 A4 2.09960 0.00027 0.00015 0.00004 0.00019 2.09979 A5 2.10771 -0.00024 -0.00015 -0.00002 -0.00018 2.10753 A6 1.66124 0.00038 0.00021 -0.00005 0.00015 1.66139 A7 2.13327 -0.00020 0.00020 -0.00008 0.00012 2.13340 A8 2.02583 0.00003 0.00008 0.00002 0.00010 2.02593 A9 1.70753 -0.00014 -0.00076 -0.00012 -0.00088 1.70665 A10 1.41580 0.00036 -0.00067 -0.00012 -0.00079 1.41501 A11 1.63945 -0.00044 0.00030 0.00006 0.00036 1.63982 A12 1.92375 0.00003 0.00006 -0.00007 -0.00001 1.92374 A13 1.87087 -0.00057 0.00004 0.00001 0.00005 1.87092 A14 1.98670 0.00030 -0.00006 0.00001 -0.00005 1.98665 A15 1.85549 0.00011 0.00018 0.00006 0.00024 1.85573 A16 1.91890 0.00004 -0.00004 0.00000 -0.00004 1.91886 A17 0.96364 -0.00016 0.00044 0.00005 0.00049 0.96413 A18 1.90281 0.00006 -0.00016 0.00000 -0.00016 1.90264 A19 2.56886 0.00024 0.00065 0.00015 0.00080 2.56966 A20 1.80086 -0.00033 -0.00042 -0.00013 -0.00055 1.80031 A21 2.08793 -0.00004 0.00002 0.00002 0.00004 2.08797 A22 2.06760 0.00009 0.00004 -0.00003 0.00001 2.06761 A23 2.11359 -0.00005 -0.00007 0.00001 -0.00006 2.11353 A24 2.09978 0.00021 -0.00003 0.00004 0.00001 2.09979 A25 2.10765 -0.00021 -0.00003 -0.00003 -0.00005 2.10760 A26 2.13299 -0.00023 0.00020 0.00004 0.00024 2.13323 A27 2.02594 0.00006 0.00004 -0.00001 0.00003 2.02597 A28 1.41501 0.00030 -0.00010 -0.00006 -0.00016 1.41485 A29 1.98660 0.00028 -0.00004 0.00003 -0.00001 1.98659 A30 1.91888 0.00012 -0.00001 -0.00002 -0.00003 1.91885 A31 1.90271 0.00005 -0.00009 0.00001 -0.00008 1.90263 A32 1.79981 -0.00020 0.00038 0.00011 0.00049 1.80030 A33 1.92367 0.00007 0.00000 -0.00002 -0.00002 1.92365 A34 1.87096 -0.00062 0.00012 -0.00003 0.00009 1.87105 A35 1.85573 0.00007 0.00003 0.00002 0.00005 1.85579 A36 0.96436 -0.00012 -0.00028 -0.00008 -0.00036 0.96400 A37 2.57012 0.00015 -0.00033 -0.00012 -0.00045 2.56967 A38 2.22310 0.00010 0.00010 -0.00001 0.00010 2.22319 A39 1.87165 0.00032 0.00001 -0.00002 -0.00001 1.87164 A40 2.10989 -0.00020 -0.00010 0.00007 -0.00004 2.10985 A41 1.87807 -0.00040 -0.00003 0.00006 0.00003 1.87810 A42 1.72851 0.00138 0.00007 -0.00006 0.00001 1.72852 A43 2.22336 0.00028 -0.00012 0.00000 -0.00012 2.22324 A44 1.87167 -0.00014 -0.00001 -0.00001 -0.00001 1.87165 A45 2.10982 0.00031 0.00004 -0.00001 0.00004 2.10986 A46 1.17042 0.00214 0.00008 0.00003 0.00011 1.17053 A47 1.46321 0.00168 0.00007 0.00002 0.00009 1.46331 A48 1.89966 -0.00007 -0.00003 0.00005 0.00002 1.89968 A49 2.35304 0.00003 -0.00001 0.00000 -0.00001 2.35303 A50 2.03038 0.00004 0.00004 -0.00005 -0.00001 2.03037 A51 1.46349 0.00200 -0.00008 -0.00004 -0.00012 1.46336 A52 1.89964 0.00013 -0.00001 0.00004 0.00003 1.89967 A53 2.35309 -0.00007 -0.00001 -0.00002 -0.00002 2.35306 A54 2.03035 -0.00006 0.00002 -0.00003 -0.00001 2.03034 A55 1.88215 -0.00024 0.00004 -0.00007 -0.00003 1.88212 D1 -0.01238 0.00011 -0.00095 -0.00014 -0.00109 -0.01347 D2 2.78155 0.00031 -0.00066 -0.00001 -0.00067 2.78087 D3 -1.79629 -0.00001 -0.00021 0.00003 -0.00019 -1.79648 D4 -1.74082 -0.00045 -0.00028 0.00004 -0.00023 -1.74105 D5 2.94881 0.00017 -0.00080 -0.00011 -0.00091 2.94790 D6 -0.54045 0.00037 -0.00051 0.00002 -0.00050 -0.54095 D7 1.16490 0.00005 -0.00006 0.00006 -0.00001 1.16489 D8 1.22037 -0.00038 -0.00013 0.00007 -0.00005 1.22031 D9 -0.00001 0.00000 0.00018 -0.00008 0.00009 0.00008 D10 2.96423 0.00000 0.00010 -0.00010 0.00000 2.96423 D11 -2.96393 -0.00006 0.00004 -0.00011 -0.00007 -2.96399 D12 0.00031 -0.00006 -0.00003 -0.00013 -0.00016 0.00015 D13 2.68193 0.00009 0.00085 0.00008 0.00094 2.68287 D14 -1.58895 -0.00008 0.00111 0.00013 0.00124 -1.58771 D15 0.51662 -0.00021 0.00090 0.00014 0.00104 0.51766 D16 -0.79331 0.00034 0.00114 0.00022 0.00136 -0.79195 D17 1.21899 0.00016 0.00140 0.00026 0.00166 1.22065 D18 -2.95863 0.00003 0.00119 0.00027 0.00146 -2.95717 D19 0.96432 -0.00005 0.00046 0.00011 0.00057 0.96489 D20 2.97662 -0.00022 0.00071 0.00016 0.00087 2.97749 D21 -1.20099 -0.00035 0.00050 0.00017 0.00067 -1.20033 D22 -1.01107 0.00030 0.00005 -0.00002 0.00003 -1.01104 D23 0.93367 0.00059 0.00006 -0.00003 0.00003 0.93370 D24 -3.13319 -0.00003 -0.00001 -0.00003 -0.00004 -3.13323 D25 -1.18845 0.00026 0.00000 -0.00004 -0.00004 -1.18849 D26 1.10779 0.00004 -0.00003 -0.00004 -0.00008 1.10771 D27 3.05253 0.00033 -0.00002 -0.00006 -0.00008 3.05245 D28 0.00084 -0.00008 -0.00072 -0.00017 -0.00089 -0.00006 D29 2.16857 0.00030 -0.00077 -0.00018 -0.00095 2.16762 D30 -2.08671 0.00048 -0.00079 -0.00016 -0.00095 -2.08766 D31 1.16580 0.00049 -0.00058 -0.00012 -0.00070 1.16510 D32 -2.16710 -0.00038 -0.00073 -0.00008 -0.00081 -2.16791 D33 0.00063 0.00001 -0.00078 -0.00009 -0.00087 -0.00023 D34 2.02854 0.00019 -0.00079 -0.00008 -0.00087 2.02768 D35 -1.00213 0.00019 -0.00059 -0.00004 -0.00062 -1.00275 D36 2.08841 -0.00057 -0.00083 -0.00015 -0.00098 2.08743 D37 -2.02705 -0.00018 -0.00088 -0.00016 -0.00104 -2.02808 D38 0.00086 0.00000 -0.00089 -0.00014 -0.00104 -0.00017 D39 -3.02981 0.00000 -0.00069 -0.00010 -0.00079 -3.03060 D40 -1.16481 -0.00064 -0.00037 -0.00007 -0.00044 -1.16525 D41 1.00293 -0.00025 -0.00042 -0.00008 -0.00050 1.00243 D42 3.03083 -0.00007 -0.00044 -0.00006 -0.00050 3.03034 D43 0.00016 -0.00007 -0.00023 -0.00002 -0.00025 -0.00009 D44 2.76252 -0.00026 0.00055 0.00012 0.00068 2.76320 D45 -2.41248 -0.00072 0.00090 0.00014 0.00104 -2.41144 D46 0.92468 -0.00052 0.00030 0.00004 0.00034 0.92502 D47 -2.94798 -0.00008 0.00012 0.00008 0.00020 -2.94778 D48 0.54047 -0.00030 0.00017 0.00007 0.00024 0.54071 D49 -1.22069 0.00032 0.00010 0.00006 0.00016 -1.22053 D50 0.01354 -0.00008 0.00005 0.00006 0.00012 0.01365 D51 -2.78120 -0.00030 0.00011 0.00005 0.00016 -2.78104 D52 1.74083 0.00033 0.00003 0.00005 0.00008 1.74091 D53 -0.51783 0.00032 0.00026 0.00008 0.00034 -0.51749 D54 -2.68298 -0.00009 0.00032 0.00009 0.00040 -2.68258 D55 1.58761 0.00013 0.00021 0.00009 0.00030 1.58791 D56 2.95662 0.00009 0.00033 0.00005 0.00038 2.95700 D57 0.79147 -0.00033 0.00038 0.00006 0.00044 0.79192 D58 -1.22112 -0.00011 0.00028 0.00006 0.00034 -1.22078 D59 0.12111 -0.00054 0.00003 -0.00002 0.00001 0.12112 D60 2.22108 -0.00013 -0.00004 0.00000 -0.00003 2.22105 D61 -0.92519 0.00063 0.00029 0.00003 0.00031 -0.92488 D62 -2.76374 0.00036 0.00057 0.00012 0.00069 -2.76305 D63 2.41111 0.00067 0.00055 0.00006 0.00061 2.41173 D64 -1.71578 0.00189 0.00008 0.00009 0.00017 -1.71561 D65 -0.00058 -0.00065 0.00020 0.00017 0.00037 -0.00021 D66 2.72218 0.00055 0.00001 0.00014 0.00015 2.72233 D67 1.84514 0.00136 0.00008 -0.00002 0.00005 1.84520 D68 -2.72284 -0.00117 0.00020 0.00006 0.00026 -2.72258 D69 -0.00008 0.00003 0.00002 0.00002 0.00004 -0.00004 D70 1.90180 -0.00123 -0.00008 -0.00009 -0.00017 1.90163 D71 1.36407 -0.00079 -0.00012 -0.00009 -0.00020 1.36387 D72 -1.71006 -0.00053 -0.00005 0.00002 -0.00003 -1.71009 D73 -2.24779 -0.00008 -0.00009 0.00002 -0.00007 -2.24786 D74 -0.00255 0.00009 0.00007 -0.00004 0.00003 -0.00253 D75 3.12225 0.00018 0.00003 -0.00007 -0.00004 3.12221 D76 -2.75756 -0.00047 0.00001 -0.00013 -0.00011 -2.75768 D77 0.36724 -0.00038 -0.00002 -0.00015 -0.00018 0.36706 D78 -1.36339 0.00137 -0.00017 -0.00013 -0.00030 -1.36369 D79 2.24787 0.00012 0.00005 -0.00008 -0.00003 2.24784 D80 -1.94713 -0.00021 -0.00009 -0.00003 -0.00012 -1.94725 D81 1.21138 -0.00034 -0.00011 -0.00005 -0.00016 1.21122 D82 0.00269 -0.00014 -0.00010 0.00001 -0.00009 0.00260 D83 -3.12199 -0.00027 -0.00012 -0.00001 -0.00013 -3.12211 D84 2.75825 0.00097 -0.00031 -0.00002 -0.00034 2.75791 D85 -0.36642 0.00084 -0.00034 -0.00004 -0.00038 -0.36680 D86 0.00423 -0.00017 -0.00013 0.00005 -0.00008 0.00414 D87 -3.12408 -0.00024 -0.00010 0.00007 -0.00003 -3.12411 D88 -0.00427 0.00019 0.00014 -0.00004 0.00010 -0.00417 D89 3.12393 0.00029 0.00016 -0.00002 0.00014 3.12406 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002042 0.001800 NO RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-5.195183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034281 -0.163001 -0.046668 2 1 0 -0.057939 -0.146801 1.053785 3 6 0 1.161617 -0.215746 -0.733194 4 1 0 2.117901 -0.229792 -0.184703 5 6 0 1.209332 -0.689270 -2.144578 6 1 0 2.089936 -0.238961 -2.675358 7 1 0 1.390691 -1.800746 -2.117006 8 6 0 -1.215832 0.091943 -0.773380 9 1 0 -2.151410 0.304992 -0.233810 10 6 0 -1.121945 0.276790 -2.137663 11 1 0 -1.985729 0.655562 -2.708568 12 6 0 -0.066100 -0.414138 -2.929053 13 1 0 0.173011 0.174762 -3.854259 14 1 0 -0.499547 -1.392947 -3.279843 15 6 0 -0.001177 2.165298 -2.005634 16 6 0 1.167142 1.913346 -1.287207 17 1 0 -0.114828 2.213817 -3.090792 18 6 0 -0.919167 2.919936 -1.105573 19 1 0 2.164495 1.722088 -1.689126 20 6 0 0.989397 2.508397 0.067996 21 8 0 -0.285596 3.104625 0.139683 22 8 0 -2.036036 3.397546 -1.220687 23 8 0 1.684448 2.595373 1.067041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100827 0.000000 3 C 1.379953 2.164571 0.000000 4 H 2.157638 2.504999 1.102506 0.000000 5 C 2.494947 3.482783 1.489465 2.208558 0.000000 6 H 3.380544 4.304459 2.152746 2.490828 1.122484 7 H 2.999842 3.858494 2.116514 2.594325 1.126513 8 C 1.410379 2.176292 2.397613 3.400563 2.893423 9 H 2.176299 2.498928 3.390678 4.302955 3.991764 10 C 2.397642 3.390705 2.725762 3.816710 2.523524 11 H 3.400574 4.302959 3.816682 4.898318 3.512132 12 C 2.893479 3.991808 2.523577 3.512164 1.522440 13 H 3.828159 4.923986 3.297102 4.172757 2.177963 14 H 3.490366 4.530809 3.260473 4.217090 2.168929 15 C 3.042962 3.835241 2.939483 3.680045 3.103739 16 C 2.700661 3.350414 2.199999 2.590849 2.740525 17 H 3.862957 4.770039 3.618060 4.404731 3.328158 18 C 3.377692 3.848301 3.781644 4.471305 4.316991 19 H 3.329541 3.994437 2.382178 2.464812 2.633329 20 C 2.863116 3.019731 2.844736 2.972383 3.894732 21 O 3.282570 3.385141 3.725749 4.123149 4.674002 22 O 4.250039 4.652793 4.849589 5.611241 5.299816 23 O 3.435549 3.248939 3.378844 3.120305 4.618345 6 7 8 9 10 6 H 0.000000 7 H 1.799965 0.000000 8 C 3.828201 3.490210 0.000000 9 H 4.924029 4.530677 1.100832 0.000000 10 C 3.297165 3.260356 1.379946 2.164544 0.000000 11 H 4.172807 4.217061 2.157628 2.504950 1.102507 12 C 2.177967 2.168949 2.494981 3.482815 1.489459 13 H 2.288139 2.898867 3.380467 4.304363 2.152678 14 H 2.898709 2.256433 3.000053 3.858751 2.116595 15 C 3.256032 4.204664 2.700488 3.350165 2.200003 16 C 2.722304 3.812220 3.043040 3.835262 2.939645 17 H 3.324108 4.396768 3.329408 3.994199 2.382186 18 C 4.636546 5.351942 2.862849 3.019326 2.844741 19 H 2.196344 3.632109 3.862975 4.770026 3.618116 20 C 4.035487 4.848091 3.377898 3.848474 3.781900 21 O 4.974653 5.653782 3.282571 3.385071 3.725914 22 O 5.688927 6.290316 3.435087 3.248250 3.378686 23 O 4.712050 5.436019 4.250403 4.653156 4.849927 11 12 13 14 15 11 H 0.000000 12 C 2.208585 0.000000 13 H 2.490770 1.122490 0.000000 14 H 2.594509 1.126498 1.800000 0.000000 15 C 2.590727 2.740511 2.722129 3.812228 0.000000 16 C 3.680066 3.103824 3.255876 4.204762 1.394484 17 H 2.464655 2.633378 2.196242 3.632148 1.092171 18 C 2.972295 3.894721 4.035357 4.848143 1.490737 19 H 4.404668 3.328127 3.323857 4.396697 2.233102 20 C 4.471430 4.317127 4.636424 5.352146 2.323553 21 O 4.123214 4.674078 4.974534 5.653944 2.359156 22 O 3.120063 4.618235 4.711891 5.435967 2.505041 23 O 5.611442 5.300031 5.688848 6.290622 3.530953 16 17 18 19 20 16 C 0.000000 17 H 2.233080 0.000000 18 C 2.323553 2.255362 0.000000 19 H 1.092168 2.720621 3.359218 0.000000 20 C 1.490723 3.359171 2.277992 2.255353 0.000000 21 O 2.359154 3.355393 1.409320 3.355428 1.409338 22 O 3.530952 2.930792 1.220146 4.546543 3.406543 23 O 2.505044 4.546487 3.406523 2.930790 1.220143 21 22 23 21 O 0.000000 22 O 2.236168 0.000000 23 O 2.236158 4.440628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.821398 -0.705063 1.423320 2 1 0 -0.283105 -1.249177 2.214523 3 6 0 -1.315930 -1.362929 0.315655 4 1 0 -1.166500 -2.449220 0.200936 5 6 0 -2.404013 -0.761471 -0.504608 6 1 0 -2.352393 -1.144466 -1.558467 7 1 0 -3.381532 -1.128534 -0.081817 8 6 0 -0.821501 0.705315 1.423109 9 1 0 -0.283220 1.249751 2.214106 10 6 0 -1.316280 1.362834 0.315357 11 1 0 -1.166906 2.449098 0.200294 12 6 0 -2.404195 0.760969 -0.504820 13 1 0 -2.352420 1.143673 -1.558785 14 1 0 -3.381866 1.127899 -0.082305 15 6 0 0.282520 0.697163 -1.041380 16 6 0 0.282674 -0.697321 -1.041337 17 1 0 -0.177810 1.360140 -1.777175 18 6 0 1.463493 1.139064 -0.246193 19 1 0 -0.177647 -1.360481 -1.776970 20 6 0 1.463761 -1.138928 -0.246184 21 8 0 2.150202 0.000162 0.220194 22 8 0 1.941393 2.220453 0.055412 23 8 0 1.941982 -2.220175 0.055413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582314 0.8609024 0.6516211 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8736994645 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523881568578E-01 A.U. after 10 cycles Convg = 0.4876D-08 -V/T = 0.9989 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 -0.000001757 0.000015688 -0.000009573 2 1 -0.000000008 -0.000000125 -0.000001158 3 6 -0.000033510 -0.010943293 0.002851795 4 1 0.000002677 0.000016650 -0.000004922 5 6 0.000010996 -0.000018912 -0.000000824 6 1 0.000001850 0.000007650 0.000001563 7 1 -0.000005153 0.000001028 -0.000003224 8 6 0.000002832 -0.000003180 0.000003944 9 1 0.000002964 -0.000002584 0.000000540 10 6 -0.005758044 -0.009688470 -0.000670414 11 1 0.000005807 0.000005542 -0.000003013 12 6 0.000000916 0.000000845 -0.000003172 13 1 0.000000707 -0.000000777 -0.000003063 14 1 -0.000002159 -0.000000970 0.000002051 15 6 0.005753279 0.009705426 0.000679690 16 6 0.000023908 0.010919471 -0.002839804 17 1 -0.000007171 -0.000004066 0.000000386 18 6 -0.000006213 -0.000003555 -0.000007472 19 1 0.000001787 -0.000001171 0.000003051 20 6 -0.000003644 -0.000002587 0.000005957 21 8 0.000005549 -0.000003106 -0.000003506 22 8 -0.000000795 0.000001672 -0.000000885 23 8 0.000005184 -0.000001176 0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.010943293 RMS 0.002719814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007223307 RMS 0.000956713 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.16D-07 DEPred=-5.20D-08 R= 2.23D+00 Trust test= 2.23D+00 RLast= 5.87D-03 DXMaxT set to 1.76D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00086 0.00507 0.00893 0.01066 0.01165 Eigenvalues --- 0.01302 0.02015 0.02111 0.02294 0.02337 Eigenvalues --- 0.02433 0.02844 0.03181 0.03285 0.03824 Eigenvalues --- 0.03966 0.04206 0.04731 0.04881 0.04978 Eigenvalues --- 0.05291 0.06168 0.06711 0.07373 0.08190 Eigenvalues --- 0.08602 0.09502 0.10920 0.11252 0.12355 Eigenvalues --- 0.14344 0.15397 0.15799 0.16170 0.17029 Eigenvalues --- 0.24588 0.24991 0.25875 0.26338 0.28520 Eigenvalues --- 0.28774 0.30593 0.31015 0.31147 0.31264 Eigenvalues --- 0.31610 0.32202 0.33384 0.33534 0.33755 Eigenvalues --- 0.33850 0.35168 0.36616 0.39045 0.42836 Eigenvalues --- 0.45656 0.51830 0.60679 0.64349 0.95328 Eigenvalues --- 1.059281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.00723344D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18636 -0.11518 -0.24067 0.20494 -0.03545 Iteration 1 RMS(Cart)= 0.00008258 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08026 0.00000 0.00000 0.00000 0.00000 2.08026 R2 2.60773 0.00038 0.00001 -0.00001 0.00000 2.60773 R3 2.66523 0.00086 -0.00001 -0.00001 -0.00002 2.66521 R4 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 R5 2.81468 -0.00034 0.00000 0.00001 0.00002 2.81470 R6 4.15740 0.00722 0.00000 0.00000 0.00000 4.15740 R7 4.50166 0.00273 -0.00003 -0.00004 -0.00007 4.50160 R8 2.12119 0.00000 0.00000 0.00001 0.00001 2.12120 R9 2.12880 0.00000 -0.00002 0.00000 -0.00002 2.12878 R10 2.87699 0.00044 0.00005 -0.00001 0.00003 2.87703 R11 4.97627 0.00132 0.00016 -0.00001 0.00015 4.97642 R12 2.08027 0.00000 0.00000 -0.00001 -0.00001 2.08026 R13 2.60772 0.00045 0.00001 0.00000 0.00001 2.60773 R14 2.08344 0.00000 -0.00001 0.00000 0.00000 2.08343 R15 2.81467 -0.00054 -0.00002 0.00004 0.00003 2.81470 R16 4.15740 0.00681 0.00000 0.00000 0.00000 4.15740 R17 4.50168 0.00278 -0.00002 -0.00005 -0.00007 4.50161 R18 2.12120 0.00000 0.00000 0.00001 0.00001 2.12121 R19 2.12877 0.00000 -0.00001 0.00001 0.00000 2.12877 R20 4.97636 0.00151 0.00004 -0.00004 0.00000 4.97637 R21 2.63519 -0.00112 -0.00001 0.00001 0.00000 2.63520 R22 2.06390 -0.00058 0.00001 -0.00001 0.00000 2.06390 R23 2.81709 -0.00002 -0.00001 -0.00001 -0.00002 2.81707 R24 2.06390 -0.00097 -0.00001 0.00001 0.00001 2.06391 R25 2.81706 0.00012 0.00000 0.00001 0.00000 2.81706 R26 2.66323 -0.00018 0.00000 0.00001 0.00001 2.66324 R27 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 R28 2.66326 -0.00010 -0.00001 0.00001 0.00000 2.66326 R29 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 A1 2.11358 -0.00001 -0.00002 0.00001 -0.00002 2.11356 A2 2.08796 -0.00001 0.00003 -0.00003 0.00001 2.08797 A3 2.06756 0.00003 0.00000 0.00001 0.00002 2.06758 A4 2.09979 0.00027 0.00004 0.00000 0.00004 2.09984 A5 2.10753 -0.00024 -0.00002 0.00002 0.00000 2.10754 A6 1.66139 0.00038 -0.00001 -0.00004 -0.00006 1.66133 A7 2.13340 -0.00020 -0.00001 -0.00004 -0.00005 2.13334 A8 2.02593 0.00003 0.00002 0.00001 0.00003 2.02595 A9 1.70665 -0.00013 -0.00018 -0.00005 -0.00023 1.70642 A10 1.41501 0.00037 -0.00019 -0.00005 -0.00024 1.41477 A11 1.63982 -0.00044 0.00005 0.00001 0.00006 1.63987 A12 1.92374 0.00003 -0.00004 -0.00001 -0.00005 1.92370 A13 1.87092 -0.00057 0.00005 0.00001 0.00006 1.87098 A14 1.98665 0.00030 -0.00002 -0.00001 -0.00003 1.98662 A15 1.85573 0.00010 0.00008 0.00000 0.00008 1.85581 A16 1.91886 0.00005 -0.00002 0.00001 -0.00001 1.91885 A17 0.96413 -0.00016 -0.00004 0.00002 -0.00002 0.96412 A18 1.90264 0.00007 -0.00004 0.00000 -0.00004 1.90260 A19 2.56966 0.00023 0.00001 0.00004 0.00005 2.56971 A20 1.80031 -0.00032 0.00003 -0.00004 0.00000 1.80031 A21 2.08797 -0.00004 0.00001 -0.00002 -0.00001 2.08796 A22 2.06761 0.00009 0.00000 -0.00001 -0.00001 2.06760 A23 2.11353 -0.00005 -0.00001 0.00003 0.00002 2.11355 A24 2.09979 0.00021 0.00002 0.00001 0.00004 2.09982 A25 2.10760 -0.00020 -0.00005 0.00001 -0.00003 2.10756 A26 2.13323 -0.00023 0.00007 0.00000 0.00006 2.13329 A27 2.02597 0.00006 0.00001 -0.00001 0.00000 2.02598 A28 1.41485 0.00030 -0.00005 -0.00005 -0.00009 1.41476 A29 1.98659 0.00027 0.00000 0.00001 0.00001 1.98660 A30 1.91885 0.00013 -0.00001 0.00000 0.00000 1.91884 A31 1.90263 0.00005 -0.00002 0.00000 -0.00002 1.90261 A32 1.80030 -0.00020 -0.00005 0.00005 0.00000 1.80031 A33 1.92365 0.00007 -0.00002 0.00002 0.00001 1.92366 A34 1.87105 -0.00062 0.00001 -0.00003 -0.00002 1.87103 A35 1.85579 0.00007 0.00003 0.00000 0.00003 1.85581 A36 0.96400 -0.00012 0.00003 0.00001 0.00004 0.96404 A37 2.56967 0.00014 0.00007 -0.00005 0.00003 2.56969 A38 2.22319 0.00010 0.00005 0.00000 0.00005 2.22324 A39 1.87164 0.00033 0.00000 0.00001 0.00001 1.87166 A40 2.10985 -0.00020 -0.00002 0.00002 -0.00001 2.10984 A41 1.87810 -0.00040 0.00003 0.00003 0.00006 1.87815 A42 1.72852 0.00138 0.00004 -0.00004 -0.00001 1.72851 A43 2.22324 0.00029 -0.00004 0.00003 -0.00001 2.22323 A44 1.87165 -0.00014 0.00000 0.00000 0.00000 1.87165 A45 2.10986 0.00031 0.00002 -0.00001 0.00001 2.10987 A46 1.17053 0.00213 0.00001 0.00002 0.00003 1.17056 A47 1.46331 0.00168 0.00003 0.00003 0.00006 1.46336 A48 1.89968 -0.00008 0.00000 -0.00002 -0.00002 1.89966 A49 2.35303 0.00004 0.00000 0.00001 0.00001 2.35304 A50 2.03037 0.00004 0.00000 0.00001 0.00001 2.03039 A51 1.46336 0.00200 -0.00002 0.00002 0.00000 1.46336 A52 1.89967 0.00012 0.00000 -0.00002 -0.00001 1.89966 A53 2.35306 -0.00007 -0.00001 0.00000 -0.00001 2.35305 A54 2.03034 -0.00005 0.00000 0.00002 0.00003 2.03037 A55 1.88212 -0.00023 0.00000 0.00002 0.00002 1.88214 D1 -0.01347 0.00012 -0.00030 -0.00002 -0.00032 -0.01379 D2 2.78087 0.00032 -0.00013 0.00007 -0.00006 2.78081 D3 -1.79648 -0.00001 -0.00009 0.00006 -0.00003 -1.79650 D4 -1.74105 -0.00044 -0.00006 0.00007 0.00001 -1.74104 D5 2.94790 0.00018 -0.00022 -0.00004 -0.00026 2.94764 D6 -0.54095 0.00038 -0.00005 0.00005 0.00000 -0.54095 D7 1.16489 0.00005 0.00000 0.00004 0.00004 1.16492 D8 1.22031 -0.00038 0.00003 0.00005 0.00007 1.22039 D9 0.00008 0.00000 0.00010 -0.00008 0.00002 0.00011 D10 2.96423 0.00000 0.00006 -0.00007 -0.00001 2.96422 D11 -2.96399 -0.00006 0.00002 -0.00006 -0.00004 -2.96403 D12 0.00015 -0.00006 -0.00001 -0.00005 -0.00007 0.00008 D13 2.68287 0.00009 -0.00008 0.00000 -0.00008 2.68280 D14 -1.58771 -0.00009 0.00003 0.00000 0.00003 -1.58768 D15 0.51766 -0.00022 0.00000 0.00001 0.00000 0.51766 D16 -0.79195 0.00033 0.00009 0.00009 0.00018 -0.79177 D17 1.22065 0.00015 0.00019 0.00009 0.00028 1.22094 D18 -2.95717 0.00002 0.00016 0.00009 0.00026 -2.95691 D19 0.96489 -0.00004 -0.00009 0.00004 -0.00004 0.96484 D20 2.97749 -0.00022 0.00002 0.00005 0.00006 2.97755 D21 -1.20033 -0.00035 -0.00001 0.00005 0.00003 -1.20029 D22 -1.01104 0.00030 -0.00010 0.00001 -0.00009 -1.01113 D23 0.93370 0.00059 -0.00008 0.00000 -0.00008 0.93362 D24 -3.13323 -0.00003 -0.00010 0.00003 -0.00008 -3.13331 D25 -1.18849 0.00026 -0.00008 0.00002 -0.00007 -1.18856 D26 1.10771 0.00005 -0.00011 0.00002 -0.00009 1.10763 D27 3.05245 0.00033 -0.00009 0.00002 -0.00007 3.05238 D28 -0.00006 -0.00008 0.00009 -0.00006 0.00003 -0.00002 D29 2.16762 0.00031 0.00007 -0.00002 0.00005 2.16767 D30 -2.08766 0.00049 0.00010 -0.00003 0.00007 -2.08759 D31 1.16510 0.00049 0.00006 -0.00005 0.00001 1.16511 D32 -2.16791 -0.00038 0.00018 -0.00005 0.00013 -2.16778 D33 -0.00023 0.00001 0.00016 -0.00001 0.00015 -0.00009 D34 2.02768 0.00019 0.00018 -0.00002 0.00016 2.02784 D35 -1.00275 0.00019 0.00014 -0.00004 0.00010 -1.00265 D36 2.08743 -0.00057 0.00011 -0.00005 0.00006 2.08749 D37 -2.02808 -0.00018 0.00009 -0.00001 0.00008 -2.02801 D38 -0.00017 0.00000 0.00011 -0.00002 0.00009 -0.00008 D39 -3.03060 0.00000 0.00007 -0.00004 0.00003 -3.03057 D40 -1.16525 -0.00064 0.00014 -0.00003 0.00011 -1.16514 D41 1.00243 -0.00025 0.00012 0.00000 0.00013 1.00255 D42 3.03034 -0.00007 0.00015 0.00000 0.00014 3.03048 D43 -0.00009 -0.00007 0.00011 -0.00002 0.00008 -0.00001 D44 2.76320 -0.00026 -0.00013 0.00003 -0.00010 2.76310 D45 -2.41144 -0.00072 -0.00003 0.00001 -0.00002 -2.41145 D46 0.92502 -0.00052 -0.00008 -0.00001 -0.00009 0.92493 D47 -2.94778 -0.00009 0.00007 0.00005 0.00012 -2.94766 D48 0.54071 -0.00030 0.00011 -0.00001 0.00011 0.54082 D49 -1.22053 0.00032 0.00007 -0.00001 0.00006 -1.22047 D50 0.01365 -0.00008 0.00004 0.00005 0.00009 0.01374 D51 -2.78104 -0.00030 0.00008 -0.00001 0.00007 -2.78097 D52 1.74091 0.00033 0.00003 -0.00001 0.00003 1.74093 D53 -0.51749 0.00033 -0.00015 0.00006 -0.00009 -0.51758 D54 -2.68258 -0.00009 -0.00013 0.00004 -0.00010 -2.68267 D55 1.58791 0.00014 -0.00016 0.00004 -0.00012 1.58779 D56 2.95700 0.00009 -0.00011 0.00000 -0.00011 2.95689 D57 0.79192 -0.00033 -0.00010 -0.00002 -0.00012 0.79180 D58 -1.22078 -0.00011 -0.00013 -0.00002 -0.00014 -1.22092 D59 0.12112 -0.00053 -0.00008 0.00001 -0.00007 0.12105 D60 2.22105 -0.00013 -0.00008 0.00000 -0.00008 2.22097 D61 -0.92488 0.00063 -0.00007 0.00003 -0.00004 -0.92492 D62 -2.76305 0.00035 -0.00009 0.00006 -0.00003 -2.76308 D63 2.41173 0.00067 -0.00012 -0.00002 -0.00013 2.41160 D64 -1.71561 0.00188 0.00014 0.00005 0.00018 -1.71543 D65 -0.00021 -0.00065 0.00012 0.00005 0.00017 -0.00004 D66 2.72233 0.00055 0.00009 0.00008 0.00017 2.72250 D67 1.84520 0.00136 0.00008 -0.00003 0.00004 1.84524 D68 -2.72258 -0.00117 0.00007 -0.00003 0.00003 -2.72255 D69 -0.00004 0.00003 0.00003 0.00000 0.00003 -0.00001 D70 1.90163 -0.00123 -0.00003 -0.00006 -0.00010 1.90154 D71 1.36387 -0.00079 -0.00001 -0.00008 -0.00008 1.36378 D72 -1.71009 -0.00053 0.00004 0.00002 0.00007 -1.71002 D73 -2.24786 -0.00008 0.00007 0.00001 0.00008 -2.24778 D74 -0.00253 0.00008 0.00000 -0.00001 -0.00002 -0.00254 D75 3.12221 0.00018 -0.00003 -0.00001 -0.00005 3.12217 D76 -2.75768 -0.00047 -0.00008 -0.00008 -0.00016 -2.75783 D77 0.36706 -0.00038 -0.00011 -0.00008 -0.00019 0.36687 D78 -1.36369 0.00137 -0.00002 -0.00002 -0.00004 -1.36373 D79 2.24784 0.00011 0.00003 -0.00006 -0.00003 2.24781 D80 -1.94725 -0.00020 -0.00009 -0.00001 -0.00009 -1.94735 D81 1.21122 -0.00034 -0.00009 0.00001 -0.00009 1.21113 D82 0.00260 -0.00013 -0.00004 0.00001 -0.00004 0.00256 D83 -3.12211 -0.00027 -0.00005 0.00002 -0.00003 -3.12214 D84 2.75791 0.00097 -0.00010 0.00005 -0.00004 2.75787 D85 -0.36680 0.00084 -0.00010 0.00007 -0.00004 -0.36684 D86 0.00414 -0.00017 -0.00003 0.00002 -0.00001 0.00414 D87 -3.12411 -0.00024 0.00000 0.00002 0.00002 -3.12409 D88 -0.00417 0.00019 0.00004 -0.00002 0.00003 -0.00414 D89 3.12406 0.00029 0.00005 -0.00003 0.00002 3.12409 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-8.703847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.38 -DE/DX = 0.0004 ! ! R3 R(1,8) 1.4104 -DE/DX = 0.0009 ! ! R4 R(3,4) 1.1025 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4895 -DE/DX = -0.0003 ! ! R6 R(3,16) 2.2 -DE/DX = 0.0072 ! ! R7 R(3,19) 2.3822 -DE/DX = 0.0027 ! ! R8 R(5,6) 1.1225 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1265 -DE/DX = 0.0 ! ! R10 R(5,12) 1.5224 -DE/DX = 0.0004 ! ! R11 R(5,19) 2.6333 -DE/DX = 0.0013 ! ! R12 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3799 -DE/DX = 0.0004 ! ! R14 R(10,11) 1.1025 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4895 -DE/DX = -0.0005 ! ! R16 R(10,15) 2.2 -DE/DX = 0.0068 ! ! R17 R(10,17) 2.3822 -DE/DX = 0.0028 ! ! R18 R(12,13) 1.1225 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1265 -DE/DX = 0.0 ! ! R20 R(12,17) 2.6334 -DE/DX = 0.0015 ! ! R21 R(15,16) 1.3945 -DE/DX = -0.0011 ! ! R22 R(15,17) 1.0922 -DE/DX = -0.0006 ! ! R23 R(15,18) 1.4907 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0922 -DE/DX = -0.001 ! ! R25 R(16,20) 1.4907 -DE/DX = 0.0001 ! ! R26 R(18,21) 1.4093 -DE/DX = -0.0002 ! ! R27 R(18,22) 1.2201 -DE/DX = 0.0 ! ! R28 R(20,21) 1.4093 -DE/DX = -0.0001 ! ! R29 R(20,23) 1.2201 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.099 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6315 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.4625 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3093 -DE/DX = 0.0003 ! ! A5 A(1,3,5) 120.7527 -DE/DX = -0.0002 ! ! A6 A(1,3,16) 95.1905 -DE/DX = 0.0004 ! ! A7 A(1,3,19) 122.2346 -DE/DX = -0.0002 ! ! A8 A(4,3,5) 116.077 -DE/DX = 0.0 ! ! A9 A(4,3,16) 97.7836 -DE/DX = -0.0001 ! ! A10 A(4,3,19) 81.0741 -DE/DX = 0.0004 ! ! A11 A(5,3,16) 93.9546 -DE/DX = -0.0004 ! ! A12 A(3,5,6) 110.2225 -DE/DX = 0.0 ! ! A13 A(3,5,7) 107.1957 -DE/DX = -0.0006 ! ! A14 A(3,5,12) 113.8267 -DE/DX = 0.0003 ! ! A15 A(6,5,7) 106.3253 -DE/DX = 0.0001 ! ! A16 A(6,5,12) 109.9426 -DE/DX = 0.0 ! ! A17 A(6,5,19) 55.2406 -DE/DX = -0.0002 ! ! A18 A(7,5,12) 109.0134 -DE/DX = 0.0001 ! ! A19 A(7,5,19) 147.2306 -DE/DX = 0.0002 ! ! A20 A(12,5,19) 103.1503 -DE/DX = -0.0003 ! ! A21 A(1,8,9) 119.6318 -DE/DX = 0.0 ! ! A22 A(1,8,10) 118.4653 -DE/DX = 0.0001 ! ! A23 A(9,8,10) 121.0966 -DE/DX = 0.0 ! ! A24 A(8,10,11) 120.3089 -DE/DX = 0.0002 ! ! A25 A(8,10,12) 120.7563 -DE/DX = -0.0002 ! ! A26 A(8,10,17) 122.2253 -DE/DX = -0.0002 ! ! A27 A(11,10,12) 116.0797 -DE/DX = 0.0001 ! ! A28 A(11,10,17) 81.0652 -DE/DX = 0.0003 ! ! A29 A(5,12,10) 113.8234 -DE/DX = 0.0003 ! ! A30 A(5,12,13) 109.9419 -DE/DX = 0.0001 ! ! A31 A(5,12,14) 109.0127 -DE/DX = 0.0001 ! ! A32 A(5,12,17) 103.1497 -DE/DX = -0.0002 ! ! A33 A(10,12,13) 110.2171 -DE/DX = 0.0001 ! ! A34 A(10,12,14) 107.203 -DE/DX = -0.0006 ! ! A35 A(13,12,14) 106.3288 -DE/DX = 0.0001 ! ! A36 A(13,12,17) 55.2331 -DE/DX = -0.0001 ! ! A37 A(14,12,17) 147.2311 -DE/DX = 0.0001 ! ! A38 A(16,15,17) 127.3797 -DE/DX = 0.0001 ! ! A39 A(16,15,18) 107.2372 -DE/DX = 0.0003 ! ! A40 A(17,15,18) 120.8855 -DE/DX = -0.0002 ! ! A41 A(3,16,15) 107.6071 -DE/DX = -0.0004 ! ! A42 A(3,16,20) 99.0371 -DE/DX = 0.0014 ! ! A43 A(15,16,19) 127.3822 -DE/DX = 0.0003 ! ! A44 A(15,16,20) 107.2379 -DE/DX = -0.0001 ! ! A45 A(19,16,20) 120.886 -DE/DX = 0.0003 ! ! A46 A(10,17,15) 67.0662 -DE/DX = 0.0021 ! ! A47 A(12,17,15) 83.8413 -DE/DX = 0.0017 ! ! A48 A(15,18,21) 108.8435 -DE/DX = -0.0001 ! ! A49 A(15,18,22) 134.8184 -DE/DX = 0.0 ! ! A50 A(21,18,22) 116.3319 -DE/DX = 0.0 ! ! A51 A(5,19,16) 83.8445 -DE/DX = 0.002 ! ! A52 A(16,20,21) 108.8432 -DE/DX = 0.0001 ! ! A53 A(16,20,23) 134.8207 -DE/DX = -0.0001 ! ! A54 A(21,20,23) 116.33 -DE/DX = -0.0001 ! ! A55 A(18,21,20) 107.8376 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) -0.7717 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) 159.3322 -DE/DX = 0.0003 ! ! D3 D(2,1,3,16) -102.9305 -DE/DX = 0.0 ! ! D4 D(2,1,3,19) -99.755 -DE/DX = -0.0004 ! ! D5 D(8,1,3,4) 168.9021 -DE/DX = 0.0002 ! ! D6 D(8,1,3,5) -30.994 -DE/DX = 0.0004 ! ! D7 D(8,1,3,16) 66.7432 -DE/DX = 0.0 ! ! D8 D(8,1,3,19) 69.9188 -DE/DX = -0.0004 ! ! D9 D(2,1,8,9) 0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 169.8377 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -169.8243 -DE/DX = -0.0001 ! ! D12 D(3,1,8,10) 0.0085 -DE/DX = -0.0001 ! ! D13 D(1,3,5,6) 153.7172 -DE/DX = 0.0001 ! ! D14 D(1,3,5,7) -90.9692 -DE/DX = -0.0001 ! ! D15 D(1,3,5,12) 29.6595 -DE/DX = -0.0002 ! ! D16 D(4,3,5,6) -45.3755 -DE/DX = 0.0003 ! ! D17 D(4,3,5,7) 69.9382 -DE/DX = 0.0001 ! ! D18 D(4,3,5,12) -169.4331 -DE/DX = 0.0 ! ! D19 D(16,3,5,6) 55.2841 -DE/DX = 0.0 ! ! D20 D(16,3,5,7) 170.5977 -DE/DX = -0.0002 ! ! D21 D(16,3,5,12) -68.7736 -DE/DX = -0.0003 ! ! D22 D(1,3,16,15) -57.9282 -DE/DX = 0.0003 ! ! D23 D(1,3,16,20) 53.4971 -DE/DX = 0.0006 ! ! D24 D(4,3,16,15) -179.5208 -DE/DX = 0.0 ! ! D25 D(4,3,16,20) -68.0955 -DE/DX = 0.0003 ! ! D26 D(5,3,16,15) 63.4674 -DE/DX = 0.0 ! ! D27 D(5,3,16,20) 174.8927 -DE/DX = 0.0003 ! ! D28 D(3,5,12,10) -0.0034 -DE/DX = -0.0001 ! ! D29 D(3,5,12,13) 124.1953 -DE/DX = 0.0003 ! ! D30 D(3,5,12,14) -119.614 -DE/DX = 0.0005 ! ! D31 D(3,5,12,17) 66.7553 -DE/DX = 0.0005 ! ! D32 D(6,5,12,10) -124.212 -DE/DX = -0.0004 ! ! D33 D(6,5,12,13) -0.0134 -DE/DX = 0.0 ! ! D34 D(6,5,12,14) 116.1773 -DE/DX = 0.0002 ! ! D35 D(6,5,12,17) -57.4533 -DE/DX = 0.0002 ! ! D36 D(7,5,12,10) 119.6007 -DE/DX = -0.0006 ! ! D37 D(7,5,12,13) -116.2007 -DE/DX = -0.0002 ! ! D38 D(7,5,12,14) -0.01 -DE/DX = 0.0 ! ! D39 D(7,5,12,17) -173.6406 -DE/DX = 0.0 ! ! D40 D(19,5,12,10) -66.7638 -DE/DX = -0.0006 ! ! D41 D(19,5,12,13) 57.4348 -DE/DX = -0.0003 ! ! D42 D(19,5,12,14) 173.6255 -DE/DX = -0.0001 ! ! D43 D(19,5,12,17) -0.0052 -DE/DX = -0.0001 ! ! D44 D(6,5,19,16) 158.3198 -DE/DX = -0.0003 ! ! D45 D(7,5,19,16) -138.1651 -DE/DX = -0.0007 ! ! D46 D(12,5,19,16) 52.9999 -DE/DX = -0.0005 ! ! D47 D(1,8,10,11) -168.8954 -DE/DX = -0.0001 ! ! D48 D(1,8,10,12) 30.9804 -DE/DX = -0.0003 ! ! D49 D(1,8,10,17) -69.9311 -DE/DX = 0.0003 ! ! D50 D(9,8,10,11) 0.7823 -DE/DX = -0.0001 ! ! D51 D(9,8,10,12) -159.3418 -DE/DX = -0.0003 ! ! D52 D(9,8,10,17) 99.7467 -DE/DX = 0.0003 ! ! D53 D(8,10,12,5) -29.6502 -DE/DX = 0.0003 ! ! D54 D(8,10,12,13) -153.7003 -DE/DX = -0.0001 ! ! D55 D(8,10,12,14) 90.9805 -DE/DX = 0.0001 ! ! D56 D(11,10,12,5) 169.4236 -DE/DX = 0.0001 ! ! D57 D(11,10,12,13) 45.3734 -DE/DX = -0.0003 ! ! D58 D(11,10,12,14) -69.9457 -DE/DX = -0.0001 ! ! D59 D(8,10,17,15) 6.9399 -DE/DX = -0.0005 ! ! D60 D(11,10,17,15) 127.2567 -DE/DX = -0.0001 ! ! D61 D(5,12,17,15) -52.9917 -DE/DX = 0.0006 ! ! D62 D(13,12,17,15) -158.3109 -DE/DX = 0.0003 ! ! D63 D(14,12,17,15) 138.1819 -DE/DX = 0.0007 ! ! D64 D(17,15,16,3) -98.2973 -DE/DX = 0.0019 ! ! D65 D(17,15,16,19) -0.012 -DE/DX = -0.0006 ! ! D66 D(17,15,16,20) 155.9782 -DE/DX = 0.0005 ! ! D67 D(18,15,16,3) 105.7221 -DE/DX = 0.0014 ! ! D68 D(18,15,16,19) -155.9926 -DE/DX = -0.0012 ! ! D69 D(18,15,16,20) -0.0024 -DE/DX = 0.0 ! ! D70 D(16,15,17,10) 108.9556 -DE/DX = -0.0012 ! ! D71 D(16,15,17,12) 78.1438 -DE/DX = -0.0008 ! ! D72 D(18,15,17,10) -97.9808 -DE/DX = -0.0005 ! ! D73 D(18,15,17,12) -128.7926 -DE/DX = -0.0001 ! ! D74 D(16,15,18,21) -0.1448 -DE/DX = 0.0001 ! ! D75 D(16,15,18,22) 178.8896 -DE/DX = 0.0002 ! ! D76 D(17,15,18,21) -158.0032 -DE/DX = -0.0005 ! ! D77 D(17,15,18,22) 21.0312 -DE/DX = -0.0004 ! ! D78 D(15,16,19,5) -78.1337 -DE/DX = 0.0014 ! ! D79 D(20,16,19,5) 128.7918 -DE/DX = 0.0001 ! ! D80 D(3,16,20,21) -111.5694 -DE/DX = -0.0002 ! ! D81 D(3,16,20,23) 69.3977 -DE/DX = -0.0003 ! ! D82 D(15,16,20,21) 0.1488 -DE/DX = -0.0001 ! ! D83 D(15,16,20,23) -178.884 -DE/DX = -0.0003 ! ! D84 D(19,16,20,21) 158.0167 -DE/DX = 0.001 ! ! D85 D(19,16,20,23) -21.0162 -DE/DX = 0.0008 ! ! D86 D(15,18,21,20) 0.2374 -DE/DX = -0.0002 ! ! D87 D(22,18,21,20) -178.9984 -DE/DX = -0.0002 ! ! D88 D(16,20,21,18) -0.2389 -DE/DX = 0.0002 ! ! D89 D(23,20,21,18) 178.9957 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034281 -0.163001 -0.046668 2 1 0 -0.057939 -0.146801 1.053785 3 6 0 1.161617 -0.215746 -0.733194 4 1 0 2.117901 -0.229792 -0.184703 5 6 0 1.209332 -0.689270 -2.144578 6 1 0 2.089936 -0.238961 -2.675358 7 1 0 1.390691 -1.800746 -2.117006 8 6 0 -1.215832 0.091943 -0.773380 9 1 0 -2.151410 0.304992 -0.233810 10 6 0 -1.121945 0.276790 -2.137663 11 1 0 -1.985729 0.655562 -2.708568 12 6 0 -0.066100 -0.414138 -2.929053 13 1 0 0.173011 0.174762 -3.854259 14 1 0 -0.499547 -1.392947 -3.279843 15 6 0 -0.001177 2.165298 -2.005634 16 6 0 1.167142 1.913346 -1.287207 17 1 0 -0.114828 2.213817 -3.090792 18 6 0 -0.919167 2.919936 -1.105573 19 1 0 2.164495 1.722088 -1.689126 20 6 0 0.989397 2.508397 0.067996 21 8 0 -0.285596 3.104625 0.139683 22 8 0 -2.036036 3.397546 -1.220687 23 8 0 1.684448 2.595373 1.067041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100827 0.000000 3 C 1.379953 2.164571 0.000000 4 H 2.157638 2.504999 1.102506 0.000000 5 C 2.494947 3.482783 1.489465 2.208558 0.000000 6 H 3.380544 4.304459 2.152746 2.490828 1.122484 7 H 2.999842 3.858494 2.116514 2.594325 1.126513 8 C 1.410379 2.176292 2.397613 3.400563 2.893423 9 H 2.176299 2.498928 3.390678 4.302955 3.991764 10 C 2.397642 3.390705 2.725762 3.816710 2.523524 11 H 3.400574 4.302959 3.816682 4.898318 3.512132 12 C 2.893479 3.991808 2.523577 3.512164 1.522440 13 H 3.828159 4.923986 3.297102 4.172757 2.177963 14 H 3.490366 4.530809 3.260473 4.217090 2.168929 15 C 3.042962 3.835241 2.939483 3.680045 3.103739 16 C 2.700661 3.350414 2.199999 2.590849 2.740525 17 H 3.862957 4.770039 3.618060 4.404731 3.328158 18 C 3.377692 3.848301 3.781644 4.471305 4.316991 19 H 3.329541 3.994437 2.382178 2.464812 2.633329 20 C 2.863116 3.019731 2.844736 2.972383 3.894732 21 O 3.282570 3.385141 3.725749 4.123149 4.674002 22 O 4.250039 4.652793 4.849589 5.611241 5.299816 23 O 3.435549 3.248939 3.378844 3.120305 4.618345 6 7 8 9 10 6 H 0.000000 7 H 1.799965 0.000000 8 C 3.828201 3.490210 0.000000 9 H 4.924029 4.530677 1.100832 0.000000 10 C 3.297165 3.260356 1.379946 2.164544 0.000000 11 H 4.172807 4.217061 2.157628 2.504950 1.102507 12 C 2.177967 2.168949 2.494981 3.482815 1.489459 13 H 2.288139 2.898867 3.380467 4.304363 2.152678 14 H 2.898709 2.256433 3.000053 3.858751 2.116595 15 C 3.256032 4.204664 2.700488 3.350165 2.200003 16 C 2.722304 3.812220 3.043040 3.835262 2.939645 17 H 3.324108 4.396768 3.329408 3.994199 2.382186 18 C 4.636546 5.351942 2.862849 3.019326 2.844741 19 H 2.196344 3.632109 3.862975 4.770026 3.618116 20 C 4.035487 4.848091 3.377898 3.848474 3.781900 21 O 4.974653 5.653782 3.282571 3.385071 3.725914 22 O 5.688927 6.290316 3.435087 3.248250 3.378686 23 O 4.712050 5.436019 4.250403 4.653156 4.849927 11 12 13 14 15 11 H 0.000000 12 C 2.208585 0.000000 13 H 2.490770 1.122490 0.000000 14 H 2.594509 1.126498 1.800000 0.000000 15 C 2.590727 2.740511 2.722129 3.812228 0.000000 16 C 3.680066 3.103824 3.255876 4.204762 1.394484 17 H 2.464655 2.633378 2.196242 3.632148 1.092171 18 C 2.972295 3.894721 4.035357 4.848143 1.490737 19 H 4.404668 3.328127 3.323857 4.396697 2.233102 20 C 4.471430 4.317127 4.636424 5.352146 2.323553 21 O 4.123214 4.674078 4.974534 5.653944 2.359156 22 O 3.120063 4.618235 4.711891 5.435967 2.505041 23 O 5.611442 5.300031 5.688848 6.290622 3.530953 16 17 18 19 20 16 C 0.000000 17 H 2.233080 0.000000 18 C 2.323553 2.255362 0.000000 19 H 1.092168 2.720621 3.359218 0.000000 20 C 1.490723 3.359171 2.277992 2.255353 0.000000 21 O 2.359154 3.355393 1.409320 3.355428 1.409338 22 O 3.530952 2.930792 1.220146 4.546543 3.406543 23 O 2.505044 4.546487 3.406523 2.930790 1.220143 21 22 23 21 O 0.000000 22 O 2.236168 0.000000 23 O 2.236158 4.440628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.821398 -0.705063 1.423320 2 1 0 -0.283105 -1.249177 2.214523 3 6 0 -1.315930 -1.362929 0.315655 4 1 0 -1.166500 -2.449220 0.200936 5 6 0 -2.404013 -0.761471 -0.504608 6 1 0 -2.352393 -1.144466 -1.558467 7 1 0 -3.381532 -1.128534 -0.081817 8 6 0 -0.821501 0.705315 1.423109 9 1 0 -0.283220 1.249751 2.214106 10 6 0 -1.316280 1.362834 0.315357 11 1 0 -1.166906 2.449098 0.200294 12 6 0 -2.404195 0.760969 -0.504820 13 1 0 -2.352420 1.143673 -1.558785 14 1 0 -3.381866 1.127899 -0.082305 15 6 0 0.282520 0.697163 -1.041380 16 6 0 0.282674 -0.697321 -1.041337 17 1 0 -0.177810 1.360140 -1.777175 18 6 0 1.463493 1.139064 -0.246193 19 1 0 -0.177647 -1.360481 -1.776970 20 6 0 1.463761 -1.138928 -0.246184 21 8 0 2.150202 0.000162 0.220194 22 8 0 1.941393 2.220453 0.055412 23 8 0 1.941982 -2.220175 0.055413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582314 0.8609024 0.6516211 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55512 -1.45834 -1.44324 -1.36894 -1.23472 Alpha occ. eigenvalues -- -1.19129 -1.18539 -0.97059 -0.89563 -0.86705 Alpha occ. eigenvalues -- -0.83318 -0.81399 -0.68209 -0.66110 -0.64647 Alpha occ. eigenvalues -- -0.64451 -0.63031 -0.60005 -0.58855 -0.57215 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47832 -0.47233 -0.45793 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37132 -0.34394 Alpha virt. eigenvalues -- -0.03721 -0.01907 0.03060 0.05418 0.06701 Alpha virt. eigenvalues -- 0.06768 0.09044 0.10408 0.11489 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13843 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15494 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099758 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911490 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900411 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149959 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.099737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861448 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.911493 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900399 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198808 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198807 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822573 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678391 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.822570 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678387 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258239 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261955 Mulliken atomic charges: 1 1 C -0.149963 2 H 0.152173 3 C -0.099758 4 H 0.138548 5 C -0.138275 6 H 0.088510 7 H 0.099589 8 C -0.149959 9 H 0.152176 10 C -0.099737 11 H 0.138552 12 C -0.138266 13 H 0.088507 14 H 0.099601 15 C -0.198808 16 C -0.198807 17 H 0.177427 18 C 0.321609 19 H 0.177430 20 C 0.321613 21 O -0.258239 22 O -0.261968 23 O -0.261955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002210 3 C 0.038790 5 C 0.049823 8 C 0.002216 10 C 0.038815 12 C 0.049842 15 C -0.021381 16 C -0.021376 18 C 0.321609 20 C 0.321613 21 O -0.258239 22 O -0.261968 23 O -0.261955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6440 Y= -0.0006 Z= -2.0378 Tot= 6.0006 N-N= 4.688736994645D+02 E-N=-8.398858180141D+02 KE=-4.712766230809D+01 B after Tr= 0.103043 2.423273 -2.004799 Rot= 0.665661 0.024399 0.390580 -0.635412 Ang= 96.53 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 C,8,B9,1,A8,3,D7,0 H,10,B10,8,A9,1,D8,0 C,10,B11,8,A10,1,D9,0 H,12,B12,10,A11,8,D10,0 H,12,B13,10,A12,8,D11,0 C,10,B14,8,A13,1,D12,0 C,15,B15,10,A14,8,D13,0 H,15,B16,10,A15,8,D14,0 C,15,B17,10,A16,8,D15,0 H,16,B18,15,A17,10,D16,0 C,16,B19,15,A18,10,D17,0 O,20,B20,16,A19,15,D18,0 O,18,B21,15,A20,10,D19,0 O,20,B22,16,A21,15,D20,0 Variables: B1=1.100827 B2=1.37995335 B3=1.10250571 B4=1.48946516 B5=1.12248367 B6=1.1265127 B7=1.41037882 B8=1.10083236 B9=1.37994643 B10=1.10250736 B11=1.48945917 B12=1.12249009 B13=1.12649808 B14=2.200003 B15=1.39448411 B16=1.09217063 B17=1.4907372 B18=1.09216847 B19=1.49072292 B20=1.40933823 B21=1.22014629 B22=1.22014323 A1=121.09899202 A2=120.3093209 A3=120.75268252 A4=110.22246818 A5=107.19568034 A6=118.46252485 A7=119.63175982 A8=118.46534247 A9=120.30888371 A10=120.75632727 A11=110.21714548 A12=107.2029928 A13=95.18171161 A14=107.61615238 A15=85.72722283 A16=99.03667799 A17=127.38216518 A18=107.23792493 A19=108.84323146 A20=134.81844747 A21=134.82066791 D1=-0.77165939 D2=159.33221108 D3=153.71718812 D4=-90.96915923 D5=-30.9940492 D6=-169.82433501 D7=0.00854378 D8=-168.8954267 D9=30.98041933 D10=-153.70034749 D11=90.980545 D12=-66.75130965 D13=57.93785749 D14=-174.10907917 D15=-53.48910823 D16=98.27996172 D17=-105.72984375 D18=0.14884989 D19=-69.38263767 D20=-178.88400364 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\\ # opt=(modredundant,noeigen) freq am1 geom=connectivity\\Title Card Re quired\\0,1\C,-0.0342806637,-0.16300055,-0.0466682206\H,-0.0579391148, -0.1468009837,1.0537852979\C,1.1616168869,-0.2157463552,-0.7331943967\ H,2.1179009795,-0.2297919233,-0.1847034654\C,1.209331798,-0.6892701182 ,-2.144578467\H,2.0899363613,-0.2389608655,-2.6753578654\H,1.390690886 1,-1.8007463791,-2.1170056436\C,-1.2158315691,0.0919433995,-0.77337962 27\H,-2.1514100841,0.304991571,-0.2338101676\C,-1.1219450438,0.2767901 6,-2.1376630053\H,-1.9857289982,0.6555615818,-2.7085675202\C,-0.066099 5352,-0.4141377907,-2.9290525712\H,0.1730105889,0.1747622294,-3.854259 1014\H,-0.4995473354,-1.3929468942,-3.2798426243\C,-0.0011767407,2.165 2975264,-2.0056344519\C,1.1671418893,1.9133462721,-1.2872069449\H,-0.1 148283099,2.213817296,-3.0907915037\C,-0.9191672285,2.9199362991,-1.10 55726818\H,2.1644949366,1.7220883973,-1.6891264523\C,0.9893973264,2.50 83974902,0.0679962646\O,-0.2855960334,3.1046249736,0.139682929\O,-2.03 60355862,3.3975456691,-1.2206871363\O,1.6844477899,2.5953727998,1.0670 406295\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0523882\RMSD=4.876e-0 9\RMSF=2.720e-03\Dipole=0.6583086,-1.5809185,-1.6250776\PG=C01 [X(C10H 10O3)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 1 minutes 10.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:20:21 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0342806637,-0.16300055,-0.0466682206 H,0,-0.0579391148,-0.1468009837,1.0537852979 C,0,1.1616168869,-0.2157463552,-0.7331943967 H,0,2.1179009795,-0.2297919233,-0.1847034654 C,0,1.209331798,-0.6892701182,-2.144578467 H,0,2.0899363613,-0.2389608655,-2.6753578654 H,0,1.3906908861,-1.8007463791,-2.1170056436 C,0,-1.2158315691,0.0919433995,-0.7733796227 H,0,-2.1514100841,0.304991571,-0.2338101676 C,0,-1.1219450438,0.27679016,-2.1376630053 H,0,-1.9857289982,0.6555615818,-2.7085675202 C,0,-0.0660995352,-0.4141377907,-2.9290525712 H,0,0.1730105889,0.1747622294,-3.8542591014 H,0,-0.4995473354,-1.3929468942,-3.2798426243 C,0,-0.0011767407,2.1652975264,-2.0056344519 C,0,1.1671418893,1.9133462721,-1.2872069449 H,0,-0.1148283099,2.213817296,-3.0907915037 C,0,-0.9191672285,2.9199362991,-1.1055726818 H,0,2.1644949366,1.7220883973,-1.6891264523 C,0,0.9893973264,2.5083974902,0.0679962646 O,0,-0.2855960334,3.1046249736,0.139682929 O,0,-2.0360355862,3.3975456691,-1.2206871363 O,0,1.6844477899,2.5953727998,1.0670406295 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.38 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4104 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1025 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4895 calculate D2E/DX2 analytically ! ! R6 R(3,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,19) 2.3822 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1225 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1265 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.5224 calculate D2E/DX2 analytically ! ! R11 R(5,19) 2.6333 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3799 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1025 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4895 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R17 R(10,17) 2.3822 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1225 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1265 calculate D2E/DX2 analytically ! ! R20 R(12,17) 2.6334 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3945 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.0922 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.4907 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0922 calculate D2E/DX2 analytically ! ! R25 R(16,20) 1.4907 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.4093 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2201 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.4093 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.099 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6315 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 118.4625 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3093 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7527 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 95.1905 calculate D2E/DX2 analytically ! ! A7 A(1,3,19) 122.2346 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 116.077 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 97.7836 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 81.0741 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 93.9546 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 110.2225 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.1957 calculate D2E/DX2 analytically ! ! A14 A(3,5,12) 113.8267 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 106.3253 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 109.9426 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 55.2406 calculate D2E/DX2 analytically ! ! A18 A(7,5,12) 109.0134 calculate D2E/DX2 analytically ! ! A19 A(7,5,19) 147.2306 calculate D2E/DX2 analytically ! ! A20 A(12,5,19) 103.1503 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 119.6318 calculate D2E/DX2 analytically ! ! A22 A(1,8,10) 118.4653 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 121.0966 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 120.3089 calculate D2E/DX2 analytically ! ! A25 A(8,10,12) 120.7563 calculate D2E/DX2 analytically ! ! A26 A(8,10,17) 122.2253 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 116.0797 calculate D2E/DX2 analytically ! ! A28 A(11,10,17) 81.0652 calculate D2E/DX2 analytically ! ! A29 A(5,12,10) 113.8234 calculate D2E/DX2 analytically ! ! A30 A(5,12,13) 109.9419 calculate D2E/DX2 analytically ! ! A31 A(5,12,14) 109.0127 calculate D2E/DX2 analytically ! ! A32 A(5,12,17) 103.1497 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 110.2171 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 107.203 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 106.3288 calculate D2E/DX2 analytically ! ! A36 A(13,12,17) 55.2331 calculate D2E/DX2 analytically ! ! A37 A(14,12,17) 147.2311 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 127.3797 calculate D2E/DX2 analytically ! ! A39 A(16,15,18) 107.2372 calculate D2E/DX2 analytically ! ! A40 A(17,15,18) 120.8855 calculate D2E/DX2 analytically ! ! A41 A(3,16,15) 107.6071 calculate D2E/DX2 analytically ! ! A42 A(3,16,20) 99.0371 calculate D2E/DX2 analytically ! ! A43 A(15,16,19) 127.3822 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 107.2379 calculate D2E/DX2 analytically ! ! A45 A(19,16,20) 120.886 calculate D2E/DX2 analytically ! ! A46 A(10,17,15) 67.0662 calculate D2E/DX2 analytically ! ! A47 A(12,17,15) 83.8413 calculate D2E/DX2 analytically ! ! A48 A(15,18,21) 108.8435 calculate D2E/DX2 analytically ! ! A49 A(15,18,22) 134.8184 calculate D2E/DX2 analytically ! ! A50 A(21,18,22) 116.3319 calculate D2E/DX2 analytically ! ! A51 A(5,19,16) 83.8445 calculate D2E/DX2 analytically ! ! A52 A(16,20,21) 108.8432 calculate D2E/DX2 analytically ! ! A53 A(16,20,23) 134.8207 calculate D2E/DX2 analytically ! ! A54 A(21,20,23) 116.33 calculate D2E/DX2 analytically ! ! A55 A(18,21,20) 107.8376 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.7717 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 159.3322 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) -102.9305 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,19) -99.755 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 168.9021 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) -30.994 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,16) 66.7432 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,19) 69.9188 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,10) 169.8377 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -169.8243 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,10) 0.0085 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,6) 153.7172 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,7) -90.9692 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,12) 29.6595 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,6) -45.3755 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,7) 69.9382 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,12) -169.4331 calculate D2E/DX2 analytically ! ! D19 D(16,3,5,6) 55.2841 calculate D2E/DX2 analytically ! ! D20 D(16,3,5,7) 170.5977 calculate D2E/DX2 analytically ! ! D21 D(16,3,5,12) -68.7736 calculate D2E/DX2 analytically ! ! D22 D(1,3,16,15) -57.9282 calculate D2E/DX2 analytically ! ! D23 D(1,3,16,20) 53.4971 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,15) -179.5208 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,20) -68.0955 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,15) 63.4674 calculate D2E/DX2 analytically ! ! D27 D(5,3,16,20) 174.8927 calculate D2E/DX2 analytically ! ! D28 D(3,5,12,10) -0.0034 calculate D2E/DX2 analytically ! ! D29 D(3,5,12,13) 124.1953 calculate D2E/DX2 analytically ! ! D30 D(3,5,12,14) -119.614 calculate D2E/DX2 analytically ! ! D31 D(3,5,12,17) 66.7553 calculate D2E/DX2 analytically ! ! D32 D(6,5,12,10) -124.212 calculate D2E/DX2 analytically ! ! D33 D(6,5,12,13) -0.0134 calculate D2E/DX2 analytically ! ! D34 D(6,5,12,14) 116.1773 calculate D2E/DX2 analytically ! ! D35 D(6,5,12,17) -57.4533 calculate D2E/DX2 analytically ! ! D36 D(7,5,12,10) 119.6007 calculate D2E/DX2 analytically ! ! D37 D(7,5,12,13) -116.2007 calculate D2E/DX2 analytically ! ! D38 D(7,5,12,14) -0.01 calculate D2E/DX2 analytically ! ! D39 D(7,5,12,17) -173.6406 calculate D2E/DX2 analytically ! ! D40 D(19,5,12,10) -66.7638 calculate D2E/DX2 analytically ! ! D41 D(19,5,12,13) 57.4348 calculate D2E/DX2 analytically ! ! D42 D(19,5,12,14) 173.6255 calculate D2E/DX2 analytically ! ! D43 D(19,5,12,17) -0.0052 calculate D2E/DX2 analytically ! ! D44 D(6,5,19,16) 158.3198 calculate D2E/DX2 analytically ! ! D45 D(7,5,19,16) -138.1651 calculate D2E/DX2 analytically ! ! D46 D(12,5,19,16) 52.9999 calculate D2E/DX2 analytically ! ! D47 D(1,8,10,11) -168.8954 calculate D2E/DX2 analytically ! ! D48 D(1,8,10,12) 30.9804 calculate D2E/DX2 analytically ! ! D49 D(1,8,10,17) -69.9311 calculate D2E/DX2 analytically ! ! D50 D(9,8,10,11) 0.7823 calculate D2E/DX2 analytically ! ! D51 D(9,8,10,12) -159.3418 calculate D2E/DX2 analytically ! ! D52 D(9,8,10,17) 99.7467 calculate D2E/DX2 analytically ! ! D53 D(8,10,12,5) -29.6502 calculate D2E/DX2 analytically ! ! D54 D(8,10,12,13) -153.7003 calculate D2E/DX2 analytically ! ! D55 D(8,10,12,14) 90.9805 calculate D2E/DX2 analytically ! ! D56 D(11,10,12,5) 169.4236 calculate D2E/DX2 analytically ! ! D57 D(11,10,12,13) 45.3734 calculate D2E/DX2 analytically ! ! D58 D(11,10,12,14) -69.9457 calculate D2E/DX2 analytically ! ! D59 D(8,10,17,15) 6.9399 calculate D2E/DX2 analytically ! ! D60 D(11,10,17,15) 127.2567 calculate D2E/DX2 analytically ! ! D61 D(5,12,17,15) -52.9917 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,15) -158.3109 calculate D2E/DX2 analytically ! ! D63 D(14,12,17,15) 138.1819 calculate D2E/DX2 analytically ! ! D64 D(17,15,16,3) -98.2973 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,19) -0.012 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,20) 155.9782 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,3) 105.7221 calculate D2E/DX2 analytically ! ! D68 D(18,15,16,19) -155.9926 calculate D2E/DX2 analytically ! ! D69 D(18,15,16,20) -0.0024 calculate D2E/DX2 analytically ! ! D70 D(16,15,17,10) 108.9556 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,12) 78.1438 calculate D2E/DX2 analytically ! ! D72 D(18,15,17,10) -97.9808 calculate D2E/DX2 analytically ! ! D73 D(18,15,17,12) -128.7926 calculate D2E/DX2 analytically ! ! D74 D(16,15,18,21) -0.1448 calculate D2E/DX2 analytically ! ! D75 D(16,15,18,22) 178.8896 calculate D2E/DX2 analytically ! ! D76 D(17,15,18,21) -158.0032 calculate D2E/DX2 analytically ! ! D77 D(17,15,18,22) 21.0312 calculate D2E/DX2 analytically ! ! D78 D(15,16,19,5) -78.1337 calculate D2E/DX2 analytically ! ! D79 D(20,16,19,5) 128.7918 calculate D2E/DX2 analytically ! ! D80 D(3,16,20,21) -111.5694 calculate D2E/DX2 analytically ! ! D81 D(3,16,20,23) 69.3977 calculate D2E/DX2 analytically ! ! D82 D(15,16,20,21) 0.1488 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,23) -178.884 calculate D2E/DX2 analytically ! ! D84 D(19,16,20,21) 158.0167 calculate D2E/DX2 analytically ! ! D85 D(19,16,20,23) -21.0162 calculate D2E/DX2 analytically ! ! D86 D(15,18,21,20) 0.2374 calculate D2E/DX2 analytically ! ! D87 D(22,18,21,20) -178.9984 calculate D2E/DX2 analytically ! ! D88 D(16,20,21,18) -0.2389 calculate D2E/DX2 analytically ! ! D89 D(23,20,21,18) 178.9957 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 -0.034281 -0.163001 -0.046668 2 1 0 -0.057939 -0.146801 1.053785 3 6 0 1.161617 -0.215746 -0.733194 4 1 0 2.117901 -0.229792 -0.184703 5 6 0 1.209332 -0.689270 -2.144578 6 1 0 2.089936 -0.238961 -2.675358 7 1 0 1.390691 -1.800746 -2.117006 8 6 0 -1.215832 0.091943 -0.773380 9 1 0 -2.151410 0.304992 -0.233810 10 6 0 -1.121945 0.276790 -2.137663 11 1 0 -1.985729 0.655562 -2.708568 12 6 0 -0.066100 -0.414138 -2.929053 13 1 0 0.173011 0.174762 -3.854259 14 1 0 -0.499547 -1.392947 -3.279843 15 6 0 -0.001177 2.165298 -2.005634 16 6 0 1.167142 1.913346 -1.287207 17 1 0 -0.114828 2.213817 -3.090792 18 6 0 -0.919167 2.919936 -1.105573 19 1 0 2.164495 1.722088 -1.689126 20 6 0 0.989397 2.508397 0.067996 21 8 0 -0.285596 3.104625 0.139683 22 8 0 -2.036036 3.397546 -1.220687 23 8 0 1.684448 2.595373 1.067041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100827 0.000000 3 C 1.379953 2.164571 0.000000 4 H 2.157638 2.504999 1.102506 0.000000 5 C 2.494947 3.482783 1.489465 2.208558 0.000000 6 H 3.380544 4.304459 2.152746 2.490828 1.122484 7 H 2.999842 3.858494 2.116514 2.594325 1.126513 8 C 1.410379 2.176292 2.397613 3.400563 2.893423 9 H 2.176299 2.498928 3.390678 4.302955 3.991764 10 C 2.397642 3.390705 2.725762 3.816710 2.523524 11 H 3.400574 4.302959 3.816682 4.898318 3.512132 12 C 2.893479 3.991808 2.523577 3.512164 1.522440 13 H 3.828159 4.923986 3.297102 4.172757 2.177963 14 H 3.490366 4.530809 3.260473 4.217090 2.168929 15 C 3.042962 3.835241 2.939483 3.680045 3.103739 16 C 2.700661 3.350414 2.199999 2.590849 2.740525 17 H 3.862957 4.770039 3.618060 4.404731 3.328158 18 C 3.377692 3.848301 3.781644 4.471305 4.316991 19 H 3.329541 3.994437 2.382178 2.464812 2.633329 20 C 2.863116 3.019731 2.844736 2.972383 3.894732 21 O 3.282570 3.385141 3.725749 4.123149 4.674002 22 O 4.250039 4.652793 4.849589 5.611241 5.299816 23 O 3.435549 3.248939 3.378844 3.120305 4.618345 6 7 8 9 10 6 H 0.000000 7 H 1.799965 0.000000 8 C 3.828201 3.490210 0.000000 9 H 4.924029 4.530677 1.100832 0.000000 10 C 3.297165 3.260356 1.379946 2.164544 0.000000 11 H 4.172807 4.217061 2.157628 2.504950 1.102507 12 C 2.177967 2.168949 2.494981 3.482815 1.489459 13 H 2.288139 2.898867 3.380467 4.304363 2.152678 14 H 2.898709 2.256433 3.000053 3.858751 2.116595 15 C 3.256032 4.204664 2.700488 3.350165 2.200003 16 C 2.722304 3.812220 3.043040 3.835262 2.939645 17 H 3.324108 4.396768 3.329408 3.994199 2.382186 18 C 4.636546 5.351942 2.862849 3.019326 2.844741 19 H 2.196344 3.632109 3.862975 4.770026 3.618116 20 C 4.035487 4.848091 3.377898 3.848474 3.781900 21 O 4.974653 5.653782 3.282571 3.385071 3.725914 22 O 5.688927 6.290316 3.435087 3.248250 3.378686 23 O 4.712050 5.436019 4.250403 4.653156 4.849927 11 12 13 14 15 11 H 0.000000 12 C 2.208585 0.000000 13 H 2.490770 1.122490 0.000000 14 H 2.594509 1.126498 1.800000 0.000000 15 C 2.590727 2.740511 2.722129 3.812228 0.000000 16 C 3.680066 3.103824 3.255876 4.204762 1.394484 17 H 2.464655 2.633378 2.196242 3.632148 1.092171 18 C 2.972295 3.894721 4.035357 4.848143 1.490737 19 H 4.404668 3.328127 3.323857 4.396697 2.233102 20 C 4.471430 4.317127 4.636424 5.352146 2.323553 21 O 4.123214 4.674078 4.974534 5.653944 2.359156 22 O 3.120063 4.618235 4.711891 5.435967 2.505041 23 O 5.611442 5.300031 5.688848 6.290622 3.530953 16 17 18 19 20 16 C 0.000000 17 H 2.233080 0.000000 18 C 2.323553 2.255362 0.000000 19 H 1.092168 2.720621 3.359218 0.000000 20 C 1.490723 3.359171 2.277992 2.255353 0.000000 21 O 2.359154 3.355393 1.409320 3.355428 1.409338 22 O 3.530952 2.930792 1.220146 4.546543 3.406543 23 O 2.505044 4.546487 3.406523 2.930790 1.220143 21 22 23 21 O 0.000000 22 O 2.236168 0.000000 23 O 2.236158 4.440628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.821398 -0.705063 1.423320 2 1 0 -0.283105 -1.249177 2.214523 3 6 0 -1.315930 -1.362929 0.315655 4 1 0 -1.166500 -2.449220 0.200936 5 6 0 -2.404013 -0.761471 -0.504608 6 1 0 -2.352393 -1.144466 -1.558467 7 1 0 -3.381532 -1.128534 -0.081817 8 6 0 -0.821501 0.705315 1.423109 9 1 0 -0.283220 1.249751 2.214106 10 6 0 -1.316280 1.362834 0.315357 11 1 0 -1.166906 2.449098 0.200294 12 6 0 -2.404195 0.760969 -0.504820 13 1 0 -2.352420 1.143673 -1.558785 14 1 0 -3.381866 1.127899 -0.082305 15 6 0 0.282520 0.697163 -1.041380 16 6 0 0.282674 -0.697321 -1.041337 17 1 0 -0.177810 1.360140 -1.777175 18 6 0 1.463493 1.139064 -0.246193 19 1 0 -0.177647 -1.360481 -1.776970 20 6 0 1.463761 -1.138928 -0.246184 21 8 0 2.150202 0.000162 0.220194 22 8 0 1.941393 2.220453 0.055412 23 8 0 1.941982 -2.220175 0.055413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582314 0.8609024 0.6516211 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8736994645 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523881568573E-01 A.U. after 2 cycles Convg = 0.7964D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=3.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.03D-03 Max=1.25D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.66D-03 Max=2.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.29D-04 Max=4.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.88D-05 Max=4.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.67D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 72 RMS=9.07D-07 Max=5.25D-06 LinEq1: Iter= 8 NonCon= 39 RMS=1.14D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 4 RMS=2.45D-08 Max=2.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.85D-09 Max=6.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55512 -1.45834 -1.44324 -1.36894 -1.23472 Alpha occ. eigenvalues -- -1.19129 -1.18539 -0.97059 -0.89563 -0.86705 Alpha occ. eigenvalues -- -0.83318 -0.81399 -0.68209 -0.66110 -0.64647 Alpha occ. eigenvalues -- -0.64451 -0.63031 -0.60005 -0.58855 -0.57215 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47832 -0.47233 -0.45793 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37132 -0.34394 Alpha virt. eigenvalues -- -0.03721 -0.01907 0.03060 0.05418 0.06701 Alpha virt. eigenvalues -- 0.06768 0.09044 0.10408 0.11489 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13843 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15494 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099758 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911490 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900411 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149959 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.099737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861448 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.911493 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900399 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198808 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198807 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822573 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678391 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.822570 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678387 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258239 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261955 Mulliken atomic charges: 1 1 C -0.149963 2 H 0.152173 3 C -0.099758 4 H 0.138548 5 C -0.138275 6 H 0.088510 7 H 0.099589 8 C -0.149959 9 H 0.152176 10 C -0.099737 11 H 0.138552 12 C -0.138266 13 H 0.088507 14 H 0.099601 15 C -0.198808 16 C -0.198807 17 H 0.177427 18 C 0.321609 19 H 0.177430 20 C 0.321613 21 O -0.258239 22 O -0.261968 23 O -0.261955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002210 3 C 0.038790 5 C 0.049823 8 C 0.002216 10 C 0.038815 12 C 0.049842 15 C -0.021381 16 C -0.021376 18 C 0.321609 20 C 0.321613 21 O -0.258239 22 O -0.261968 23 O -0.261955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.191850 2 H 0.145571 3 C -0.112943 4 H 0.106206 5 C -0.036187 6 H 0.035039 7 H 0.050158 8 C -0.191885 9 H 0.145571 10 C -0.112936 11 H 0.106214 12 C -0.036179 13 H 0.035033 14 H 0.050176 15 C -0.124111 16 C -0.124210 17 H 0.125488 18 C 1.108363 19 H 0.125508 20 C 1.108423 21 O -0.800555 22 O -0.705454 23 O -0.705478 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046279 2 H 0.000000 3 C -0.006737 4 H 0.000000 5 C 0.049010 6 H 0.000000 7 H 0.000000 8 C -0.046313 9 H 0.000000 10 C -0.006722 11 H 0.000000 12 C 0.049031 13 H 0.000000 14 H 0.000000 15 C 0.001377 16 C 0.001298 17 H 0.000000 18 C 1.108363 19 H 0.000000 20 C 1.108423 21 O -0.800555 22 O -0.705454 23 O -0.705478 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6440 Y= -0.0006 Z= -2.0378 Tot= 6.0006 N-N= 4.688736994645D+02 E-N=-8.398858180190D+02 KE=-4.712766230879D+01 Exact polarizability: 93.995 -0.006 122.381 3.424 0.000 81.476 Approx polarizability: 62.476 -0.009 116.971 4.319 0.001 70.708 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 --- -623.2725 -37.9154 -34.3764 -13.2259 -0.0139 -0.0013 Low frequencies --- 0.0621 48.2658 102.8931 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -623.2723 47.5466 102.1092 Red. masses -- 6.7453 4.1451 7.9827 Frc consts -- 1.5438 0.0055 0.0490 IR Inten -- 85.4656 1.6060 0.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.05 0.07 0.15 0.05 -0.06 0.12 0.05 2 1 0.20 0.05 -0.11 0.13 0.26 0.08 -0.13 0.13 0.10 3 6 -0.25 -0.08 0.25 0.11 0.03 0.10 -0.09 0.09 0.08 4 1 -0.14 -0.05 0.08 0.21 0.03 0.17 -0.19 0.07 0.16 5 6 0.00 0.00 0.01 0.02 -0.12 0.11 -0.01 0.12 0.00 6 1 0.10 -0.01 0.02 -0.07 -0.28 0.16 0.07 0.13 0.00 7 1 -0.07 0.03 -0.11 0.07 -0.09 0.25 -0.05 0.14 -0.09 8 6 -0.01 0.08 -0.05 -0.07 0.15 -0.05 0.06 0.12 -0.05 9 1 0.20 -0.05 -0.11 -0.13 0.26 -0.08 0.12 0.13 -0.10 10 6 -0.25 0.08 0.25 -0.11 0.03 -0.10 0.08 0.09 -0.08 11 1 -0.14 0.05 0.08 -0.21 0.03 -0.17 0.19 0.07 -0.16 12 6 0.00 0.00 0.01 -0.02 -0.12 -0.11 0.01 0.12 0.00 13 1 0.10 0.01 0.02 0.07 -0.28 -0.16 -0.07 0.13 0.00 14 1 -0.07 -0.03 -0.11 -0.07 -0.09 -0.25 0.05 0.14 0.08 15 6 0.23 -0.10 -0.24 0.03 0.07 0.03 -0.02 -0.19 -0.04 16 6 0.23 0.10 -0.24 -0.03 0.07 -0.03 0.02 -0.19 0.05 17 1 -0.24 0.10 0.25 0.08 0.13 0.04 -0.02 -0.26 -0.11 18 6 0.04 0.00 0.00 0.03 -0.02 0.08 -0.12 -0.09 0.04 19 1 -0.24 -0.10 0.25 -0.08 0.13 -0.04 0.02 -0.26 0.11 20 6 0.04 0.00 0.00 -0.03 -0.02 -0.08 0.12 -0.09 -0.04 21 8 0.02 0.00 0.04 0.00 -0.07 0.00 0.00 -0.03 0.00 22 8 -0.01 0.01 0.01 0.06 -0.05 0.17 -0.33 -0.04 0.19 23 8 -0.01 -0.01 0.01 -0.06 -0.05 -0.17 0.33 -0.04 -0.19 4 5 6 A A A Frequencies -- 105.2433 165.9028 185.5886 Red. masses -- 7.1039 15.6662 2.0594 Frc consts -- 0.0464 0.2541 0.0418 IR Inten -- 3.2411 1.0246 0.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.10 0.03 0.00 0.00 0.00 -0.07 -0.01 2 1 0.36 0.00 -0.16 0.05 0.00 -0.01 0.03 -0.08 -0.04 3 6 0.14 0.00 -0.04 0.02 0.00 0.00 -0.08 -0.04 0.01 4 1 0.13 0.00 -0.06 0.01 0.00 0.00 -0.10 -0.04 -0.03 5 6 0.06 0.00 0.06 0.02 0.00 0.01 -0.13 0.01 0.12 6 1 -0.04 0.00 0.06 0.01 0.00 0.01 -0.39 -0.17 0.18 7 1 0.10 0.00 0.16 0.02 0.00 0.02 -0.10 0.24 0.38 8 6 0.26 0.00 -0.10 0.03 0.00 0.00 0.00 -0.07 0.01 9 1 0.36 0.00 -0.16 0.05 0.00 -0.01 -0.03 -0.08 0.04 10 6 0.14 0.00 -0.04 0.02 0.00 0.00 0.08 -0.04 -0.01 11 1 0.13 0.00 -0.06 0.01 0.00 0.00 0.10 -0.04 0.03 12 6 0.06 0.00 0.06 0.02 0.00 0.01 0.13 0.01 -0.12 13 1 -0.04 0.00 0.06 0.01 0.00 0.01 0.39 -0.17 -0.18 14 1 0.10 0.00 0.16 0.02 0.00 0.02 0.10 0.24 -0.38 15 6 0.01 0.00 -0.18 0.00 0.00 -0.02 0.01 0.01 -0.01 16 6 0.01 0.00 -0.18 0.00 0.00 -0.02 -0.01 0.01 0.01 17 1 0.04 0.01 -0.19 0.04 0.00 -0.05 0.06 0.01 -0.05 18 6 -0.12 0.00 0.01 -0.07 0.00 0.08 0.00 0.02 0.00 19 1 0.04 -0.01 -0.19 0.04 0.00 -0.05 -0.06 0.01 0.05 20 6 -0.12 0.00 0.01 -0.07 0.00 0.08 0.00 0.02 0.00 21 8 -0.19 0.00 0.11 -0.44 0.00 0.63 0.00 0.03 0.00 22 8 -0.21 0.01 0.14 0.22 -0.01 -0.37 -0.02 0.03 0.01 23 8 -0.21 -0.01 0.14 0.22 0.01 -0.37 0.02 0.03 -0.01 7 8 9 A A A Frequencies -- 208.8864 258.0415 338.3657 Red. masses -- 3.9909 3.4035 3.0916 Frc consts -- 0.1026 0.1335 0.2085 IR Inten -- 5.2891 0.5386 1.2033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.18 0.13 0.03 -0.09 -0.15 0.00 0.06 2 1 -0.26 0.00 0.28 0.27 0.02 -0.19 -0.27 0.00 0.14 3 6 0.09 0.00 0.09 0.17 0.08 -0.15 0.08 0.03 -0.07 4 1 0.13 0.00 0.11 0.21 0.09 -0.23 0.22 0.06 -0.17 5 6 0.21 0.00 -0.07 0.00 0.07 0.05 -0.07 0.00 0.11 6 1 0.35 0.00 -0.06 -0.23 0.02 0.06 -0.29 -0.01 0.11 7 1 0.15 0.01 -0.21 0.09 0.10 0.30 0.02 0.00 0.34 8 6 -0.10 0.00 0.18 -0.13 0.03 0.09 -0.15 0.00 0.06 9 1 -0.26 0.00 0.28 -0.27 0.02 0.19 -0.27 0.00 0.14 10 6 0.09 0.00 0.09 -0.17 0.08 0.15 0.08 -0.03 -0.07 11 1 0.13 0.00 0.11 -0.21 0.09 0.23 0.22 -0.06 -0.17 12 6 0.21 0.00 -0.07 0.00 0.07 -0.05 -0.07 0.00 0.11 13 1 0.35 0.00 -0.06 0.23 0.02 -0.06 -0.29 0.01 0.11 14 1 0.15 -0.01 -0.21 -0.09 0.10 -0.30 0.02 0.00 0.34 15 6 -0.02 0.00 -0.07 -0.02 -0.07 0.02 0.10 0.00 -0.14 16 6 -0.02 0.00 -0.07 0.02 -0.07 -0.02 0.10 0.00 -0.14 17 1 -0.03 0.01 -0.05 -0.10 -0.05 0.08 0.07 0.00 -0.13 18 6 -0.05 0.00 -0.05 -0.04 -0.05 -0.01 0.04 0.00 -0.05 19 1 -0.03 -0.01 -0.05 0.10 -0.05 -0.08 0.07 0.00 -0.13 20 6 -0.05 0.00 -0.05 0.04 -0.05 0.01 0.04 0.00 -0.05 21 8 -0.06 0.00 -0.03 0.00 -0.04 0.00 -0.03 0.00 0.03 22 8 -0.09 0.02 -0.04 -0.05 -0.04 -0.05 0.03 -0.02 0.05 23 8 -0.09 -0.02 -0.04 0.05 -0.04 0.05 0.03 0.02 0.05 10 11 12 A A A Frequencies -- 390.4601 457.3947 491.2227 Red. masses -- 10.8923 6.2099 2.1934 Frc consts -- 0.9784 0.7655 0.3118 IR Inten -- 18.9740 0.7034 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.09 0.00 0.06 0.15 0.02 -0.08 2 1 -0.07 0.00 0.00 -0.24 0.01 0.17 0.50 0.07 -0.28 3 6 0.04 0.01 -0.06 -0.02 0.01 0.04 -0.11 -0.03 0.08 4 1 0.12 0.03 -0.13 0.01 0.02 0.01 -0.13 -0.03 0.09 5 6 -0.05 0.00 0.05 0.00 0.02 0.04 -0.02 0.00 -0.01 6 1 -0.17 0.00 0.05 -0.05 -0.03 0.06 0.15 0.03 -0.02 7 1 0.01 0.00 0.18 0.01 0.06 0.10 -0.11 0.01 -0.21 8 6 -0.04 0.00 -0.02 0.09 0.00 -0.06 -0.15 0.02 0.08 9 1 -0.07 0.00 0.00 0.24 0.01 -0.17 -0.50 0.07 0.28 10 6 0.04 -0.01 -0.06 0.02 0.01 -0.04 0.11 -0.03 -0.08 11 1 0.12 -0.03 -0.13 -0.01 0.02 -0.01 0.13 -0.03 -0.09 12 6 -0.05 0.00 0.05 0.00 0.02 -0.04 0.02 0.00 0.01 13 1 -0.17 0.00 0.05 0.05 -0.03 -0.06 -0.15 0.03 0.02 14 1 0.01 0.00 0.18 -0.01 0.06 -0.10 0.11 0.01 0.21 15 6 0.17 -0.02 0.10 -0.16 0.02 0.28 -0.03 0.00 0.04 16 6 0.17 0.02 0.10 0.16 0.02 -0.28 0.03 0.00 -0.04 17 1 0.19 0.01 0.11 -0.09 0.18 0.36 0.03 0.00 0.00 18 6 0.14 -0.01 0.11 -0.11 -0.06 0.27 -0.01 -0.01 0.04 19 1 0.19 -0.01 0.11 0.09 0.18 -0.36 -0.03 0.00 0.00 20 6 0.14 0.01 0.11 0.11 -0.06 -0.27 0.01 -0.01 -0.04 21 8 0.24 0.00 0.15 0.00 -0.06 0.00 0.00 -0.01 0.00 22 8 -0.32 0.28 -0.22 -0.02 0.02 -0.14 0.00 0.00 -0.01 23 8 -0.32 -0.28 -0.22 0.02 0.02 0.14 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 545.5943 578.4830 598.2569 Red. masses -- 6.6090 5.4882 5.3849 Frc consts -- 1.1591 1.0821 1.1355 IR Inten -- 11.1251 0.6377 0.9292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.13 -0.18 0.16 0.11 0.02 0.18 2 1 -0.02 0.01 -0.07 0.15 -0.03 0.23 0.16 -0.19 -0.01 3 6 -0.01 0.02 -0.04 0.08 -0.06 0.13 -0.04 0.32 0.02 4 1 0.05 0.02 0.00 -0.09 -0.06 -0.05 -0.05 0.31 -0.01 5 6 -0.04 -0.07 -0.05 0.18 0.21 0.12 -0.15 0.03 -0.11 6 1 -0.05 -0.04 -0.07 0.29 0.18 0.13 0.11 -0.03 -0.08 7 1 -0.05 -0.09 -0.09 0.18 0.15 0.07 -0.15 -0.13 -0.27 8 6 0.02 0.05 0.05 -0.13 -0.18 -0.16 0.11 -0.02 0.18 9 1 0.02 0.01 0.07 -0.15 -0.03 -0.23 0.16 0.19 -0.01 10 6 0.01 0.02 0.04 -0.08 -0.06 -0.13 -0.04 -0.32 0.02 11 1 -0.05 0.02 0.00 0.09 -0.06 0.05 -0.05 -0.31 -0.01 12 6 0.04 -0.07 0.05 -0.18 0.21 -0.12 -0.15 -0.03 -0.11 13 1 0.05 -0.04 0.07 -0.29 0.18 -0.13 0.11 0.03 -0.08 14 1 0.05 -0.09 0.09 -0.18 0.15 -0.07 -0.15 0.13 -0.27 15 6 0.19 0.14 0.00 0.05 0.04 -0.01 0.03 0.01 -0.04 16 6 -0.19 0.14 0.00 -0.05 0.04 0.01 0.03 -0.01 -0.04 17 1 0.32 0.35 0.11 0.09 0.07 -0.01 0.06 0.00 -0.06 18 6 0.24 -0.14 0.04 0.08 -0.03 0.00 0.06 0.00 -0.07 19 1 -0.32 0.35 -0.11 -0.09 0.07 0.01 0.06 0.00 -0.06 20 6 -0.24 -0.14 -0.04 -0.08 -0.03 0.00 0.06 0.00 -0.07 21 8 0.00 -0.20 0.00 0.00 -0.05 0.00 -0.01 0.00 0.05 22 8 -0.20 0.09 -0.09 -0.04 0.03 -0.01 -0.01 0.01 0.02 23 8 0.20 0.09 0.09 0.04 0.03 0.01 -0.01 -0.01 0.02 16 17 18 A A A Frequencies -- 675.6688 698.1239 744.3251 Red. masses -- 7.2641 11.8587 6.0088 Frc consts -- 1.9539 3.4053 1.9614 IR Inten -- 5.8186 1.2063 7.0967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.04 0.05 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 6 -0.02 -0.09 0.01 -0.01 0.00 0.01 0.04 0.00 -0.03 4 1 -0.19 -0.13 0.17 -0.01 0.01 -0.01 -0.10 -0.04 0.09 5 6 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 6 1 0.01 0.02 0.00 0.01 0.00 0.00 -0.04 0.04 -0.03 7 1 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.04 -0.03 0.01 8 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 -0.04 -0.05 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 10 6 -0.02 0.09 0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 11 1 -0.19 0.13 0.17 -0.01 -0.01 -0.01 0.10 -0.04 -0.09 12 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 13 1 0.01 -0.02 0.00 0.01 0.00 0.00 0.04 0.04 0.03 14 1 0.00 -0.02 -0.02 -0.01 0.00 -0.01 -0.04 -0.03 -0.01 15 6 -0.06 0.02 0.11 0.11 0.03 0.05 0.23 -0.17 -0.13 16 6 -0.06 -0.02 0.11 0.11 -0.03 0.05 -0.23 -0.17 0.13 17 1 -0.32 -0.06 0.19 -0.03 -0.27 -0.14 0.40 -0.19 -0.23 18 6 0.26 0.02 -0.37 -0.05 0.38 0.04 -0.09 0.05 0.31 19 1 -0.32 0.06 0.19 -0.03 0.27 -0.14 -0.40 -0.19 0.23 20 6 0.26 -0.02 -0.37 -0.05 -0.38 0.04 0.09 0.05 -0.31 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.25 0.00 0.02 0.00 22 8 -0.05 0.04 0.09 0.13 0.37 0.06 0.08 0.10 -0.03 23 8 -0.05 -0.04 0.09 0.13 -0.37 0.06 -0.08 0.10 0.03 19 20 21 A A A Frequencies -- 771.0823 787.4590 809.0691 Red. masses -- 6.7689 1.1414 1.2251 Frc consts -- 2.3712 0.4170 0.4725 IR Inten -- 2.3232 61.4556 15.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.05 -0.01 0.01 0.03 0.01 -0.02 2 1 0.02 -0.03 0.00 0.34 0.07 -0.20 -0.26 -0.01 0.16 3 6 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.01 4 1 0.11 0.04 -0.10 0.35 0.06 -0.25 -0.19 -0.07 0.12 5 6 -0.01 0.00 0.00 -0.02 -0.01 0.04 -0.04 0.00 0.07 6 1 0.02 0.00 0.00 0.23 0.14 -0.01 0.29 0.23 -0.01 7 1 -0.03 -0.01 -0.05 -0.07 -0.13 -0.22 -0.09 -0.21 -0.28 8 6 0.00 -0.02 -0.02 -0.05 0.01 0.01 0.03 -0.01 -0.02 9 1 -0.02 -0.03 0.00 0.34 -0.07 -0.20 -0.26 0.01 0.16 10 6 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.03 -0.01 11 1 -0.11 0.04 0.10 0.35 -0.06 -0.25 -0.19 0.07 0.12 12 6 0.01 0.00 0.00 -0.02 0.01 0.04 -0.04 0.00 0.07 13 1 -0.02 0.00 0.00 0.23 -0.14 -0.01 0.29 -0.23 -0.01 14 1 0.03 -0.01 0.05 -0.07 0.13 -0.22 -0.09 0.21 -0.28 15 6 -0.02 0.28 -0.24 -0.01 0.00 0.02 0.01 0.02 -0.02 16 6 0.02 0.28 0.24 -0.01 0.00 0.02 0.01 -0.02 -0.02 17 1 0.16 0.29 -0.34 0.00 -0.02 -0.01 0.21 -0.02 -0.18 18 6 -0.26 -0.06 0.07 0.00 0.00 -0.01 0.01 0.00 0.00 19 1 -0.16 0.29 0.34 0.00 0.02 -0.01 0.21 0.02 -0.18 20 6 0.26 -0.06 -0.07 0.00 0.00 -0.01 0.01 0.00 0.00 21 8 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 -0.05 -0.16 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.16 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 870.6132 904.9308 975.1298 Red. masses -- 1.4611 1.1191 2.0671 Frc consts -- 0.6525 0.5399 1.1581 IR Inten -- 2.4887 13.8641 3.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.08 -0.05 0.01 0.03 0.16 -0.05 0.02 2 1 -0.17 0.01 0.02 0.32 0.05 -0.19 -0.40 -0.09 0.36 3 6 0.02 -0.07 -0.02 -0.01 -0.01 0.00 0.01 0.10 -0.01 4 1 -0.45 -0.17 0.38 -0.23 -0.07 0.21 -0.26 0.05 0.09 5 6 0.07 0.02 -0.01 0.01 0.00 0.00 -0.08 -0.04 -0.02 6 1 -0.13 0.02 -0.02 -0.05 -0.08 0.03 0.03 -0.08 0.00 7 1 0.14 0.02 0.19 0.01 0.09 0.08 -0.11 -0.06 -0.14 8 6 -0.01 0.04 0.08 -0.05 -0.01 0.03 -0.16 -0.05 -0.02 9 1 0.17 0.01 -0.02 0.32 -0.05 -0.19 0.40 -0.09 -0.36 10 6 -0.02 -0.07 0.02 -0.01 0.01 0.00 -0.01 0.10 0.01 11 1 0.45 -0.17 -0.38 -0.23 0.07 0.21 0.26 0.05 -0.09 12 6 -0.07 0.02 0.01 0.02 0.00 0.00 0.08 -0.04 0.02 13 1 0.13 0.02 0.02 -0.05 0.08 0.03 -0.03 -0.08 0.00 14 1 -0.14 0.02 -0.19 0.01 -0.09 0.08 0.11 -0.06 0.14 15 6 -0.01 0.03 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 16 6 0.01 0.03 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 17 1 0.01 0.04 -0.01 0.34 -0.09 -0.33 -0.10 0.05 0.12 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 19 1 -0.01 0.04 0.01 0.34 0.09 -0.33 0.10 0.05 -0.12 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 982.6958 984.6018 997.0765 Red. masses -- 1.3131 1.5796 1.4472 Frc consts -- 0.7471 0.9022 0.8477 IR Inten -- 4.6010 1.8605 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.06 0.05 -0.10 -0.02 0.03 -0.04 2 1 -0.19 -0.01 0.15 -0.41 0.02 0.20 -0.05 0.05 -0.01 3 6 -0.06 -0.04 0.05 -0.02 -0.08 0.02 0.01 -0.06 -0.01 4 1 0.35 0.05 -0.22 0.35 0.00 -0.22 0.03 -0.05 -0.02 5 6 -0.01 -0.03 -0.03 0.01 0.03 0.03 -0.02 0.02 0.07 6 1 -0.04 -0.18 0.03 0.07 0.07 0.01 0.22 0.01 0.07 7 1 -0.07 0.17 0.01 -0.04 0.07 -0.06 -0.11 0.09 -0.13 8 6 0.05 0.00 0.00 -0.06 0.05 0.10 0.02 0.03 0.04 9 1 -0.19 0.01 0.15 0.41 0.02 -0.20 0.05 0.05 0.01 10 6 -0.06 0.04 0.05 0.02 -0.08 -0.02 -0.01 -0.06 0.01 11 1 0.35 -0.05 -0.22 -0.35 0.00 0.22 -0.03 -0.05 0.02 12 6 -0.01 0.03 -0.03 -0.01 0.03 -0.03 0.02 0.02 -0.07 13 1 -0.04 0.18 0.03 -0.07 0.07 -0.01 -0.22 0.01 -0.07 14 1 -0.07 -0.17 0.01 0.04 0.07 0.06 0.11 0.09 0.13 15 6 -0.01 0.00 0.02 -0.03 0.00 0.01 0.07 -0.01 -0.04 16 6 -0.01 0.00 0.02 0.03 0.00 -0.01 -0.07 -0.01 0.04 17 1 0.25 -0.18 -0.30 0.17 -0.09 -0.20 -0.40 0.18 0.44 18 6 0.01 0.00 -0.02 0.01 0.00 0.01 -0.03 0.00 0.01 19 1 0.25 0.18 -0.30 -0.17 -0.09 0.20 0.40 0.18 -0.44 20 6 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.03 0.00 -0.01 21 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1058.1884 1061.6386 1072.5425 Red. masses -- 2.2420 1.8359 1.8331 Frc consts -- 1.4792 1.2192 1.2424 IR Inten -- 2.3486 6.6387 4.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.04 0.00 0.03 -0.03 0.00 -0.01 2 1 -0.08 -0.17 -0.08 0.04 0.17 0.14 0.01 -0.04 -0.07 3 6 -0.07 0.07 -0.02 -0.03 -0.04 0.04 0.05 0.00 -0.04 4 1 -0.26 0.09 -0.45 0.19 0.01 -0.07 -0.12 -0.03 0.07 5 6 0.11 0.15 0.08 0.01 0.01 -0.11 -0.03 0.00 0.08 6 1 0.08 0.18 0.04 -0.35 0.12 -0.14 0.24 0.01 0.07 7 1 0.08 0.18 0.08 0.09 0.07 0.16 -0.13 -0.03 -0.22 8 6 -0.01 0.03 -0.02 -0.04 0.00 -0.03 0.03 0.00 0.01 9 1 -0.08 0.17 -0.08 -0.04 0.17 -0.14 -0.01 -0.04 0.07 10 6 -0.07 -0.07 -0.02 0.03 -0.04 -0.04 -0.05 0.00 0.04 11 1 -0.26 -0.09 -0.45 -0.19 0.01 0.07 0.12 -0.03 -0.07 12 6 0.11 -0.15 0.08 -0.01 0.01 0.11 0.03 0.00 -0.08 13 1 0.08 -0.18 0.04 0.35 0.12 0.14 -0.24 0.01 -0.07 14 1 0.08 -0.18 0.08 -0.09 0.07 -0.16 0.13 -0.03 0.22 15 6 0.02 -0.01 0.04 0.07 -0.03 0.03 0.04 -0.02 0.08 16 6 0.02 0.01 0.04 -0.07 -0.03 -0.03 -0.04 -0.02 -0.08 17 1 0.04 -0.15 -0.09 0.14 0.29 0.27 0.52 0.20 -0.04 18 6 0.00 -0.01 -0.02 -0.03 -0.02 -0.03 -0.02 -0.02 -0.04 19 1 0.04 0.15 -0.09 -0.14 0.29 -0.27 -0.52 0.19 0.04 20 6 0.00 0.01 -0.02 0.03 -0.02 0.03 0.02 -0.02 0.04 21 8 -0.03 0.00 -0.01 0.00 0.11 0.00 0.00 0.13 0.00 22 8 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 23 8 -0.01 0.02 0.00 0.01 -0.04 0.00 0.01 -0.05 0.00 31 32 33 A A A Frequencies -- 1091.9477 1098.3164 1099.3030 Red. masses -- 2.0087 1.7360 1.8440 Frc consts -- 1.4111 1.2338 1.3129 IR Inten -- 5.4872 11.8574 8.7597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.01 -0.01 2 1 0.03 0.03 0.01 0.15 0.36 0.20 -0.01 0.01 0.00 3 6 0.03 -0.01 0.00 0.09 -0.08 -0.03 0.00 0.00 0.00 4 1 -0.03 -0.03 0.14 -0.03 -0.11 0.15 0.04 0.00 0.03 5 6 -0.03 -0.03 -0.02 -0.10 0.01 -0.03 -0.01 -0.01 0.00 6 1 -0.06 0.05 -0.05 -0.11 0.26 -0.11 0.02 -0.05 0.02 7 1 0.05 -0.18 0.01 -0.23 0.19 -0.21 -0.01 0.02 0.03 8 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 -0.01 0.00 9 1 0.03 -0.03 0.01 -0.15 0.36 -0.20 -0.01 -0.01 0.01 10 6 0.03 0.01 0.00 -0.09 -0.08 0.03 0.00 0.00 0.00 11 1 -0.03 0.03 0.14 0.03 -0.11 -0.15 0.04 0.00 0.03 12 6 -0.03 0.03 -0.02 0.10 0.01 0.03 -0.01 0.01 0.00 13 1 -0.06 -0.05 -0.05 0.11 0.26 0.11 0.02 0.05 0.02 14 1 0.05 0.18 0.01 0.23 0.19 0.21 -0.01 -0.02 0.03 15 6 0.14 -0.02 0.09 -0.03 0.02 0.00 0.09 0.01 0.07 16 6 0.14 0.02 0.09 0.03 0.02 0.00 0.09 -0.01 0.07 17 1 -0.26 -0.55 -0.13 -0.01 -0.10 -0.11 0.42 0.46 0.27 18 6 -0.04 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.03 -0.02 19 1 -0.26 0.55 -0.13 0.01 -0.10 0.11 0.42 -0.46 0.27 20 6 -0.04 0.03 -0.02 0.00 0.01 0.00 0.01 0.03 -0.02 21 8 -0.06 0.00 -0.04 0.00 -0.05 0.00 -0.14 0.00 -0.09 22 8 -0.03 -0.07 -0.02 0.00 0.01 0.00 -0.03 -0.05 -0.01 23 8 -0.03 0.07 -0.02 0.00 0.01 0.00 -0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1167.2095 1171.8798 1183.6752 Red. masses -- 1.2354 1.1460 1.2659 Frc consts -- 0.9917 0.9272 1.0450 IR Inten -- 4.0737 1.1302 0.9148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 0.00 -0.01 0.00 -0.02 0.03 -0.05 2 1 -0.04 0.03 -0.04 -0.01 -0.05 -0.02 -0.13 -0.34 -0.23 3 6 0.01 0.05 -0.02 0.02 0.00 -0.01 -0.05 0.05 0.01 4 1 0.06 0.03 0.20 0.08 0.00 0.11 0.31 0.06 0.35 5 6 0.01 0.00 0.05 0.04 0.00 -0.06 0.04 -0.02 0.02 6 1 0.25 -0.34 0.18 0.06 -0.42 0.10 -0.01 0.13 -0.03 7 1 -0.22 0.36 -0.16 -0.16 0.50 -0.08 0.14 -0.16 0.13 8 6 -0.02 -0.04 -0.05 0.00 -0.01 0.00 -0.02 -0.03 -0.05 9 1 -0.04 -0.03 -0.04 0.01 -0.05 0.02 -0.13 0.34 -0.23 10 6 0.01 -0.05 -0.02 -0.02 0.00 0.01 -0.05 -0.05 0.01 11 1 0.07 -0.03 0.20 -0.08 0.00 -0.11 0.31 -0.06 0.35 12 6 0.01 0.00 0.05 -0.04 0.00 0.06 0.04 0.02 0.02 13 1 0.25 0.34 0.18 -0.06 -0.42 -0.10 -0.01 -0.13 -0.03 14 1 -0.22 -0.37 -0.16 0.16 0.50 0.08 0.14 0.16 0.13 15 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.13 -0.06 0.03 0.03 -0.01 -0.02 0.05 -0.01 -0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.06 0.03 -0.03 -0.01 0.02 0.05 0.01 -0.04 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1200.4088 1203.3458 1209.9697 Red. masses -- 1.3338 3.2399 1.1331 Frc consts -- 1.1324 2.7642 0.9774 IR Inten -- 0.4680 221.7145 29.2958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.06 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 0.07 0.58 0.25 0.05 0.21 0.10 -0.06 -0.29 -0.14 3 6 -0.03 0.07 0.02 0.01 -0.01 -0.02 0.01 0.01 0.02 4 1 0.11 0.08 0.10 -0.21 -0.01 -0.26 0.33 0.01 0.46 5 6 0.02 0.04 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 6 1 0.00 0.10 -0.02 0.04 -0.11 0.03 -0.05 0.20 -0.06 7 1 0.12 -0.10 0.11 -0.01 0.03 0.01 -0.02 0.02 0.00 8 6 -0.01 -0.05 -0.06 0.01 0.01 0.00 -0.01 -0.01 0.00 9 1 0.07 -0.58 0.25 -0.05 0.22 -0.10 0.06 -0.29 0.14 10 6 -0.03 -0.07 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.02 11 1 0.11 -0.08 0.10 0.21 -0.01 0.26 -0.33 0.00 -0.46 12 6 0.02 -0.04 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 13 1 0.00 -0.10 -0.02 -0.04 -0.11 -0.03 0.05 0.20 0.06 14 1 0.12 0.10 0.11 0.01 0.03 -0.01 0.02 0.02 0.00 15 6 -0.01 0.00 0.00 -0.02 0.05 -0.03 0.00 0.01 -0.01 16 6 -0.01 0.00 0.00 0.02 0.05 0.03 0.00 0.01 0.01 17 1 0.04 -0.01 -0.03 -0.30 -0.32 -0.18 -0.10 -0.07 -0.01 18 6 0.00 0.00 0.00 0.13 -0.15 0.10 0.03 -0.03 0.02 19 1 0.04 0.01 -0.03 0.30 -0.32 0.18 0.10 -0.07 0.01 20 6 0.00 0.00 0.00 -0.13 -0.15 -0.10 -0.03 -0.03 -0.02 21 8 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.05 0.00 22 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1244.4571 1303.3958 1337.4538 Red. masses -- 1.1093 2.7571 1.3144 Frc consts -- 1.0122 2.7596 1.3853 IR Inten -- 2.1723 5.0129 0.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.06 -0.04 2 1 0.02 0.01 0.03 0.01 0.06 0.03 0.08 0.39 0.21 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 1 0.16 -0.02 0.19 0.04 0.01 0.00 0.22 0.02 0.30 5 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 6 1 -0.26 0.39 -0.15 0.02 0.00 0.00 0.14 -0.22 0.10 7 1 -0.19 0.36 -0.17 0.03 -0.02 0.05 0.11 -0.21 0.07 8 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.01 -0.06 0.04 9 1 0.02 -0.01 0.03 -0.01 0.06 -0.03 -0.08 0.39 -0.21 10 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 11 1 0.16 0.02 0.19 -0.04 0.01 0.00 -0.22 0.02 -0.30 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.26 -0.39 -0.15 -0.02 0.00 0.00 -0.14 -0.22 -0.10 14 1 -0.19 -0.36 -0.17 -0.03 -0.02 -0.05 -0.11 -0.21 -0.07 15 6 0.01 0.01 0.00 0.19 0.08 0.15 -0.01 0.00 -0.01 16 6 0.01 -0.01 0.00 -0.19 0.08 -0.15 0.01 0.00 0.01 17 1 -0.02 0.01 0.01 -0.24 -0.57 -0.18 0.03 0.03 0.00 18 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.00 0.00 0.00 19 1 -0.02 -0.01 0.01 0.24 -0.57 0.18 -0.03 0.03 0.00 20 6 0.00 0.00 0.00 0.08 0.04 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1388.9230 1392.1778 1404.9766 Red. masses -- 8.0338 1.1127 1.2411 Frc consts -- 9.1311 1.2706 1.4434 IR Inten -- 190.7423 2.7404 11.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 0.01 2 1 0.00 0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.03 0.01 3 6 0.01 0.01 0.01 0.01 -0.02 0.01 0.01 -0.03 0.00 4 1 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.06 -0.03 0.07 5 6 0.02 0.00 0.01 0.03 0.05 0.02 -0.07 0.04 -0.05 6 1 -0.13 -0.06 0.02 -0.44 -0.23 0.08 0.47 0.17 -0.05 7 1 -0.02 -0.08 -0.13 -0.07 -0.25 -0.41 0.09 0.21 0.42 8 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 9 1 0.00 -0.01 -0.01 0.01 -0.04 0.03 0.01 0.03 0.01 10 6 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.00 11 1 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.06 0.03 0.07 12 6 0.02 0.00 0.01 -0.03 0.05 -0.02 -0.07 -0.04 -0.05 13 1 -0.13 0.06 0.02 0.44 -0.23 -0.08 0.47 -0.17 -0.05 14 1 -0.02 0.08 -0.13 0.07 -0.25 0.41 0.09 -0.21 0.42 15 6 -0.12 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 -0.26 -0.19 -0.04 -0.02 0.00 -0.04 -0.02 0.00 18 6 0.34 -0.22 0.24 0.00 0.00 0.00 0.01 -0.01 0.01 19 1 -0.23 0.26 -0.19 0.04 -0.02 0.00 -0.04 0.02 0.00 20 6 0.34 0.22 0.24 0.00 0.00 0.00 0.01 0.01 0.01 21 8 -0.28 0.00 -0.19 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1411.3877 1443.6699 1519.3008 Red. masses -- 2.6741 2.3296 5.6560 Frc consts -- 3.1385 2.8607 7.6921 IR Inten -- 0.3760 2.9077 67.0951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.05 -0.04 0.01 0.31 0.01 2 1 0.01 -0.08 -0.03 0.04 0.24 0.12 -0.06 -0.10 -0.21 3 6 0.03 -0.07 0.01 -0.07 0.08 -0.04 -0.01 -0.07 0.08 4 1 0.23 -0.05 0.21 0.01 0.07 0.06 -0.08 -0.01 -0.33 5 6 -0.05 0.26 -0.03 0.14 -0.11 0.11 -0.02 0.03 -0.03 6 1 -0.09 -0.38 0.17 -0.26 0.36 -0.10 0.02 0.01 -0.02 7 1 0.08 -0.33 -0.15 -0.17 0.30 -0.19 0.06 -0.04 0.08 8 6 0.00 0.02 0.01 0.01 -0.05 0.04 0.01 -0.31 0.01 9 1 0.01 0.08 -0.03 -0.04 0.24 -0.12 -0.06 0.10 -0.21 10 6 0.03 0.07 0.01 0.07 0.08 0.04 -0.01 0.07 0.08 11 1 0.23 0.05 0.21 -0.01 0.07 -0.06 -0.08 0.01 -0.33 12 6 -0.05 -0.26 -0.03 -0.14 -0.11 -0.11 -0.02 -0.03 -0.03 13 1 -0.09 0.38 0.16 0.26 0.36 0.10 0.02 -0.01 -0.02 14 1 0.08 0.33 -0.15 0.17 0.30 0.19 0.06 0.04 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.31 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.31 -0.03 17 1 0.02 0.01 0.00 0.00 0.00 0.01 -0.31 0.08 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 19 1 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.31 -0.08 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1543.1838 1693.9825 1734.1806 Red. masses -- 4.8627 9.4372 8.6416 Frc consts -- 6.8228 15.9555 15.3120 IR Inten -- 50.1183 12.9757 15.5845 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 0.12 0.09 0.35 0.21 -0.15 -0.19 -0.31 2 1 0.14 0.16 0.26 0.06 0.03 0.03 -0.05 0.29 -0.01 3 6 -0.19 -0.03 -0.21 -0.16 -0.14 -0.23 0.21 0.14 0.34 4 1 0.22 -0.05 0.23 0.00 -0.12 -0.05 -0.10 0.16 -0.07 5 6 0.07 -0.03 0.05 0.04 0.01 0.02 -0.06 0.01 -0.06 6 1 0.11 -0.13 0.07 0.12 -0.10 0.04 -0.13 0.05 -0.03 7 1 0.08 -0.12 0.04 0.07 -0.09 0.06 -0.03 0.02 -0.04 8 6 0.06 0.15 0.12 0.09 -0.35 0.21 0.15 -0.19 0.31 9 1 0.14 -0.16 0.26 0.06 -0.03 0.03 0.05 0.29 0.01 10 6 -0.19 0.03 -0.21 -0.16 0.14 -0.23 -0.21 0.14 -0.34 11 1 0.22 0.05 0.23 0.00 0.12 -0.05 0.10 0.16 0.07 12 6 0.07 0.03 0.05 0.04 -0.01 0.02 0.06 0.01 0.06 13 1 0.11 0.13 0.07 0.12 0.10 0.04 0.13 0.05 0.03 14 1 0.08 0.12 0.04 0.07 0.09 0.06 0.03 0.02 0.04 15 6 0.03 0.21 -0.02 0.01 -0.33 -0.03 0.01 0.00 -0.01 16 6 0.03 -0.21 -0.02 0.01 0.33 -0.03 -0.01 0.00 0.01 17 1 -0.22 0.04 -0.01 0.07 -0.07 0.21 -0.04 0.01 0.03 18 6 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.22 -0.04 -0.01 0.06 0.07 0.21 0.04 0.01 -0.03 20 6 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2100.4836 2178.0976 2983.1843 Red. masses -- 13.1622 12.8673 1.0859 Frc consts -- 34.2150 35.9660 5.6937 IR Inten -- 630.9839 171.1683 0.5978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.19 0.20 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.19 -0.20 15 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 17 1 0.01 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 18 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 19 1 -0.01 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3005.7406 3077.4253 3078.1892 Red. masses -- 1.0922 1.0492 1.0521 Frc consts -- 5.8140 5.8545 5.8737 IR Inten -- 10.5593 5.8927 1.8469 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 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 6 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.19 0.54 7 1 0.52 0.20 -0.21 0.33 0.11 -0.16 0.36 0.13 -0.17 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 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.56 0.04 0.18 -0.53 14 1 0.52 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.12 0.17 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.0815 3165.0721 3178.7798 Red. masses -- 1.0783 1.0771 1.0784 Frc consts -- 6.3606 6.3572 6.4202 IR Inten -- 49.5213 14.0340 41.9448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.03 0.04 2 1 0.09 -0.09 0.13 0.10 -0.10 0.15 -0.33 0.33 -0.49 3 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 4 1 -0.09 0.67 0.07 -0.09 0.67 0.07 -0.02 0.18 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 9 1 -0.09 -0.09 -0.13 0.10 0.10 0.15 0.33 0.34 0.49 10 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 11 1 0.09 0.67 -0.07 -0.09 -0.66 0.07 0.02 0.18 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3188.7757 3225.3729 3232.6977 Red. masses -- 1.0868 1.0810 1.0890 Frc consts -- 6.5112 6.6256 6.7053 IR Inten -- 71.5726 62.0562 86.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.33 -0.33 0.49 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.20 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 0.33 0.49 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.20 -0.02 0.00 -0.01 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 -0.03 0.04 -0.04 0.03 -0.04 0.04 16 6 0.00 0.00 0.00 0.03 0.04 0.04 0.03 0.04 0.04 17 1 0.01 -0.01 0.01 0.30 -0.43 0.47 -0.30 0.43 -0.47 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.01 -0.30 -0.43 -0.47 -0.30 -0.43 -0.47 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.347632096.336692769.61769 X 0.99983 0.00001 0.01849 Y -0.00001 1.00000 0.00000 Z -0.01849 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06039 0.04132 0.03127 Rotational constants (GHZ): 1.25823 0.86090 0.65162 1 imaginary frequencies ignored. Zero-point vibrational energy 486205.9 (Joules/Mol) 116.20601 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.41 146.91 151.42 238.70 267.02 (Kelvin) 300.54 371.26 486.83 561.78 658.09 706.76 784.99 832.31 860.76 972.14 1004.44 1070.92 1109.41 1132.98 1164.07 1252.62 1301.99 1402.99 1413.88 1416.62 1434.57 1522.50 1527.46 1543.15 1571.07 1580.23 1581.65 1679.35 1686.07 1703.04 1727.12 1731.34 1740.87 1790.49 1875.29 1924.30 1998.35 2003.03 2021.45 2030.67 2077.12 2185.93 2220.29 2437.26 2495.10 3022.12 3133.79 4292.13 4324.58 4427.72 4428.82 4552.40 4553.83 4573.55 4587.93 4640.59 4651.13 Zero-point correction= 0.185186 (Hartree/Particle) Thermal correction to Energy= 0.195441 Thermal correction to Enthalpy= 0.196385 Thermal correction to Gibbs Free Energy= 0.148689 Sum of electronic and zero-point Energies= 0.132798 Sum of electronic and thermal Energies= 0.143053 Sum of electronic and thermal Enthalpies= 0.143997 Sum of electronic and thermal Free Energies= 0.096301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.641 39.442 100.384 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.500 Vibrational 120.864 33.480 28.447 Vibration 1 0.595 1.979 4.917 Vibration 2 0.604 1.947 3.414 Vibration 3 0.605 1.945 3.355 Vibration 4 0.624 1.884 2.481 Vibration 5 0.632 1.860 2.271 Vibration 6 0.642 1.827 2.053 Vibration 7 0.667 1.749 1.675 Vibration 8 0.719 1.599 1.220 Vibration 9 0.758 1.491 0.998 Vibration 10 0.816 1.345 0.774 Vibration 11 0.847 1.269 0.680 Vibration 12 0.901 1.149 0.553 Vibration 13 0.935 1.078 0.488 Vibration 14 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.405273D-68 -68.392252 -157.478980 Total V=0 0.612693D+17 16.787243 38.654056 Vib (Bot) 0.420067D-82 -82.376682 -189.679320 Vib (Bot) 1 0.434881D+01 0.638370 1.469901 Vib (Bot) 2 0.200906D+01 0.302992 0.697666 Vib (Bot) 3 0.194800D+01 0.289590 0.666805 Vib (Bot) 4 0.121633D+01 0.085051 0.195838 Vib (Bot) 5 0.108012D+01 0.033472 0.077072 Vib (Bot) 6 0.951257D+00 -0.021702 -0.049971 Vib (Bot) 7 0.753438D+00 -0.122952 -0.283109 Vib (Bot) 8 0.549336D+00 -0.260162 -0.599045 Vib (Bot) 9 0.459642D+00 -0.337580 -0.777307 Vib (Bot) 10 0.372663D+00 -0.428684 -0.987081 Vib (Bot) 11 0.337177D+00 -0.472142 -1.087147 Vib (Bot) 12 0.288851D+00 -0.539326 -1.241844 Vib (Bot) 13 0.263817D+00 -0.578697 -1.332500 Vib (Bot) 14 0.250039D+00 -0.601993 -1.386139 Vib (V=0) 0.635058D+03 2.802813 6.453716 Vib (V=0) 1 0.487745D+01 0.688193 1.584623 Vib (V=0) 2 0.257034D+01 0.409991 0.944039 Vib (V=0) 3 0.251115D+01 0.399873 0.920741 Vib (V=0) 4 0.181509D+01 0.258898 0.596134 Vib (V=0) 5 0.169024D+01 0.227947 0.524868 Vib (V=0) 6 0.157466D+01 0.197186 0.454038 Vib (V=0) 7 0.140425D+01 0.147445 0.339504 Vib (V=0) 8 0.124281D+01 0.094406 0.217377 Vib (V=0) 9 0.117917D+01 0.071576 0.164810 Vib (V=0) 10 0.112360D+01 0.050612 0.116538 Vib (V=0) 11 0.110307D+01 0.042601 0.098093 Vib (V=0) 12 0.107744D+01 0.032392 0.074586 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Vib (V=0) 14 0.105903D+01 0.024910 0.057357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103303D+07 6.014114 13.848009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001760 0.000015688 -0.000009573 2 1 -0.000000008 -0.000000126 -0.000001158 3 6 -0.000033508 -0.010943288 0.002851794 4 1 0.000002677 0.000016649 -0.000004922 5 6 0.000010996 -0.000018912 -0.000000824 6 1 0.000001849 0.000007649 0.000001562 7 1 -0.000005153 0.000001028 -0.000003224 8 6 0.000002832 -0.000003181 0.000003946 9 1 0.000002964 -0.000002584 0.000000539 10 6 -0.005758044 -0.009688468 -0.000670415 11 1 0.000005806 0.000005542 -0.000003013 12 6 0.000000917 0.000000844 -0.000003171 13 1 0.000000707 -0.000000777 -0.000003063 14 1 -0.000002159 -0.000000969 0.000002051 15 6 0.005753276 0.009705425 0.000679689 16 6 0.000023910 0.010919468 -0.002839804 17 1 -0.000007171 -0.000004066 0.000000386 18 6 -0.000006212 -0.000003555 -0.000007475 19 1 0.000001787 -0.000001171 0.000003051 20 6 -0.000003646 -0.000002586 0.000005957 21 8 0.000005551 -0.000003108 -0.000003504 22 8 -0.000000795 0.000001672 -0.000000885 23 8 0.000005183 -0.000001175 0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.010943288 RMS 0.002719813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007223305 RMS 0.000956713 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 --- 0.00085 0.00446 0.00707 0.00794 0.00886 Eigenvalues --- 0.01000 0.01046 0.01314 0.01456 0.01609 Eigenvalues --- 0.01741 0.01889 0.02165 0.02319 0.02550 Eigenvalues --- 0.02641 0.02827 0.02861 0.03011 0.03459 Eigenvalues --- 0.03830 0.03936 0.04515 0.05424 0.05802 Eigenvalues --- 0.05894 0.06064 0.06502 0.07760 0.09416 Eigenvalues --- 0.10919 0.11014 0.12260 0.12614 0.14317 Eigenvalues --- 0.16031 0.17778 0.26632 0.29037 0.30211 Eigenvalues --- 0.30616 0.31543 0.31679 0.32490 0.34126 Eigenvalues --- 0.34942 0.35103 0.35404 0.36252 0.36501 Eigenvalues --- 0.37969 0.38441 0.38983 0.41601 0.42518 Eigenvalues --- 0.49728 0.57324 0.62509 0.68426 1.17563 Eigenvalues --- 1.185711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 52.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011422 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08026 0.00000 0.00000 0.00000 0.00000 2.08026 R2 2.60773 0.00038 0.00000 -0.00002 -0.00002 2.60771 R3 2.66523 0.00086 0.00000 0.00000 0.00000 2.66523 R4 2.08343 0.00000 0.00000 0.00000 0.00000 2.08343 R5 2.81468 -0.00034 0.00000 0.00001 0.00001 2.81469 R6 4.15740 0.00722 0.00000 0.00000 0.00000 4.15740 R7 4.50166 0.00273 0.00000 -0.00011 -0.00011 4.50155 R8 2.12119 0.00000 0.00000 0.00001 0.00001 2.12120 R9 2.12880 0.00000 0.00000 -0.00002 -0.00002 2.12878 R10 2.87699 0.00044 0.00000 0.00003 0.00003 2.87702 R11 4.97627 0.00132 0.00000 0.00017 0.00017 4.97644 R12 2.08027 0.00000 0.00000 -0.00001 -0.00001 2.08026 R13 2.60772 0.00045 0.00000 -0.00001 -0.00001 2.60771 R14 2.08344 0.00000 0.00000 -0.00001 -0.00001 2.08343 R15 2.81467 -0.00054 0.00000 0.00002 0.00002 2.81469 R16 4.15740 0.00681 0.00000 0.00000 0.00000 4.15740 R17 4.50168 0.00278 0.00000 -0.00012 -0.00012 4.50156 R18 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 R19 2.12877 0.00000 0.00000 0.00001 0.00001 2.12878 R20 4.97636 0.00151 0.00000 0.00009 0.00009 4.97645 R21 2.63519 -0.00112 0.00000 -0.00002 -0.00002 2.63518 R22 2.06390 -0.00058 0.00000 0.00000 0.00000 2.06390 R23 2.81709 -0.00002 0.00000 -0.00001 -0.00001 2.81707 R24 2.06390 -0.00097 0.00000 0.00000 0.00000 2.06390 R25 2.81706 0.00012 0.00000 0.00001 0.00001 2.81707 R26 2.66323 -0.00018 0.00000 0.00002 0.00002 2.66325 R27 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 R28 2.66326 -0.00010 0.00000 -0.00001 -0.00001 2.66325 R29 2.30574 0.00000 0.00000 0.00000 0.00000 2.30574 A1 2.11358 -0.00001 0.00000 -0.00001 -0.00001 2.11357 A2 2.08796 -0.00001 0.00000 -0.00002 -0.00002 2.08795 A3 2.06756 0.00003 0.00000 0.00003 0.00003 2.06759 A4 2.09979 0.00027 0.00000 0.00006 0.00006 2.09985 A5 2.10753 -0.00024 0.00000 0.00003 0.00003 2.10756 A6 1.66139 0.00038 0.00000 -0.00013 -0.00013 1.66126 A7 2.13340 -0.00020 0.00000 -0.00012 -0.00012 2.13327 A8 2.02593 0.00003 0.00000 0.00003 0.00003 2.02596 A9 1.70665 -0.00013 0.00000 -0.00029 -0.00029 1.70636 A10 1.41501 0.00037 0.00000 -0.00032 -0.00032 1.41469 A11 1.63982 -0.00044 0.00000 0.00007 0.00007 1.63989 A12 1.92374 0.00003 0.00000 -0.00006 -0.00006 1.92368 A13 1.87092 -0.00057 0.00000 0.00007 0.00007 1.87099 A14 1.98665 0.00030 0.00000 -0.00004 -0.00004 1.98661 A15 1.85573 0.00010 0.00000 0.00008 0.00008 1.85580 A16 1.91886 0.00005 0.00000 -0.00001 -0.00001 1.91885 A17 0.96413 -0.00016 0.00000 -0.00002 -0.00002 0.96411 A18 1.90264 0.00007 0.00000 -0.00003 -0.00003 1.90261 A19 2.56966 0.00023 0.00000 0.00004 0.00004 2.56970 A20 1.80031 -0.00032 0.00000 0.00000 0.00000 1.80032 A21 2.08797 -0.00004 0.00000 -0.00002 -0.00002 2.08795 A22 2.06761 0.00009 0.00000 -0.00002 -0.00002 2.06759 A23 2.11353 -0.00005 0.00000 0.00003 0.00003 2.11357 A24 2.09979 0.00021 0.00000 0.00007 0.00007 2.09985 A25 2.10760 -0.00020 0.00000 -0.00004 -0.00004 2.10756 A26 2.13323 -0.00023 0.00000 0.00003 0.00003 2.13327 A27 2.02597 0.00006 0.00000 -0.00002 -0.00002 2.02596 A28 1.41485 0.00030 0.00000 -0.00016 -0.00016 1.41469 A29 1.98659 0.00027 0.00000 0.00002 0.00002 1.98661 A30 1.91885 0.00013 0.00000 0.00000 0.00000 1.91885 A31 1.90263 0.00005 0.00000 -0.00002 -0.00002 1.90261 A32 1.80030 -0.00020 0.00000 0.00001 0.00001 1.80032 A33 1.92365 0.00007 0.00000 0.00003 0.00003 1.92368 A34 1.87105 -0.00062 0.00000 -0.00006 -0.00006 1.87099 A35 1.85579 0.00007 0.00000 0.00002 0.00002 1.85580 A36 0.96400 -0.00012 0.00000 0.00011 0.00011 0.96411 A37 2.56967 0.00014 0.00000 0.00003 0.00003 2.56970 A38 2.22319 0.00010 0.00000 0.00007 0.00007 2.22327 A39 1.87164 0.00033 0.00000 0.00001 0.00001 1.87166 A40 2.10985 -0.00020 0.00000 -0.00001 -0.00001 2.10984 A41 1.87810 -0.00040 0.00000 0.00008 0.00008 1.87818 A42 1.72852 0.00138 0.00000 -0.00006 -0.00006 1.72846 A43 2.22324 0.00029 0.00000 0.00004 0.00004 2.22327 A44 1.87165 -0.00014 0.00000 0.00000 0.00000 1.87166 A45 2.10986 0.00031 0.00000 -0.00002 -0.00002 2.10984 A46 1.17053 0.00213 0.00000 0.00005 0.00005 1.17058 A47 1.46331 0.00168 0.00000 0.00006 0.00006 1.46336 A48 1.89968 -0.00008 0.00000 -0.00002 -0.00002 1.89966 A49 2.35303 0.00004 0.00000 0.00002 0.00002 2.35304 A50 2.03037 0.00004 0.00000 0.00000 0.00000 2.03037 A51 1.46336 0.00200 0.00000 0.00000 0.00000 1.46336 A52 1.89967 0.00012 0.00000 -0.00001 -0.00001 1.89966 A53 2.35306 -0.00007 0.00000 -0.00002 -0.00002 2.35304 A54 2.03034 -0.00005 0.00000 0.00003 0.00003 2.03037 A55 1.88212 -0.00023 0.00000 0.00001 0.00001 1.88213 D1 -0.01347 0.00012 0.00000 -0.00032 -0.00032 -0.01379 D2 2.78087 0.00032 0.00000 0.00008 0.00008 2.78095 D3 -1.79648 -0.00001 0.00000 0.00009 0.00009 -1.79639 D4 -1.74105 -0.00044 0.00000 0.00016 0.00016 -1.74090 D5 2.94790 0.00018 0.00000 -0.00031 -0.00031 2.94759 D6 -0.54095 0.00038 0.00000 0.00010 0.00010 -0.54085 D7 1.16489 0.00005 0.00000 0.00010 0.00010 1.16499 D8 1.22031 -0.00038 0.00000 0.00017 0.00017 1.22048 D9 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D10 2.96423 0.00000 0.00000 -0.00013 -0.00013 2.96409 D11 -2.96399 -0.00006 0.00000 -0.00010 -0.00010 -2.96409 D12 0.00015 -0.00006 0.00000 -0.00015 -0.00015 0.00000 D13 2.68287 0.00009 0.00000 -0.00015 -0.00015 2.68272 D14 -1.58771 -0.00009 0.00000 -0.00005 -0.00005 -1.58776 D15 0.51766 -0.00022 0.00000 -0.00006 -0.00006 0.51760 D16 -0.79195 0.00033 0.00000 0.00024 0.00024 -0.79171 D17 1.22065 0.00015 0.00000 0.00034 0.00034 1.22099 D18 -2.95717 0.00002 0.00000 0.00033 0.00033 -2.95683 D19 0.96489 -0.00004 0.00000 -0.00004 -0.00004 0.96485 D20 2.97749 -0.00022 0.00000 0.00005 0.00005 2.97755 D21 -1.20033 -0.00035 0.00000 0.00005 0.00005 -1.20028 D22 -1.01104 0.00030 0.00000 -0.00010 -0.00010 -1.01114 D23 0.93370 0.00059 0.00000 -0.00010 -0.00010 0.93360 D24 -3.13323 -0.00003 0.00000 -0.00008 -0.00008 -3.13331 D25 -1.18849 0.00026 0.00000 -0.00008 -0.00008 -1.18857 D26 1.10771 0.00005 0.00000 -0.00008 -0.00008 1.10763 D27 3.05245 0.00033 0.00000 -0.00008 -0.00008 3.05237 D28 -0.00006 -0.00008 0.00000 0.00006 0.00006 0.00000 D29 2.16762 0.00031 0.00000 0.00011 0.00011 2.16773 D30 -2.08766 0.00049 0.00000 0.00012 0.00012 -2.08753 D31 1.16510 0.00049 0.00000 -0.00001 -0.00001 1.16509 D32 -2.16791 -0.00038 0.00000 0.00017 0.00017 -2.16773 D33 -0.00023 0.00001 0.00000 0.00023 0.00023 0.00000 D34 2.02768 0.00019 0.00000 0.00024 0.00024 2.02792 D35 -1.00275 0.00019 0.00000 0.00010 0.00010 -1.00265 D36 2.08743 -0.00057 0.00000 0.00010 0.00010 2.08753 D37 -2.02808 -0.00018 0.00000 0.00016 0.00016 -2.02792 D38 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D39 -3.03060 0.00000 0.00000 0.00003 0.00003 -3.03057 D40 -1.16525 -0.00064 0.00000 0.00016 0.00016 -1.16509 D41 1.00243 -0.00025 0.00000 0.00021 0.00021 1.00264 D42 3.03034 -0.00007 0.00000 0.00023 0.00023 3.03056 D43 -0.00009 -0.00007 0.00000 0.00009 0.00009 0.00000 D44 2.76320 -0.00026 0.00000 -0.00014 -0.00014 2.76306 D45 -2.41144 -0.00072 0.00000 -0.00005 -0.00005 -2.41149 D46 0.92502 -0.00052 0.00000 -0.00013 -0.00013 0.92489 D47 -2.94778 -0.00009 0.00000 0.00019 0.00019 -2.94759 D48 0.54071 -0.00030 0.00000 0.00014 0.00014 0.54085 D49 -1.22053 0.00032 0.00000 0.00004 0.00004 -1.22048 D50 0.01365 -0.00008 0.00000 0.00013 0.00013 0.01379 D51 -2.78104 -0.00030 0.00000 0.00008 0.00008 -2.78096 D52 1.74091 0.00033 0.00000 -0.00001 -0.00001 1.74090 D53 -0.51749 0.00033 0.00000 -0.00010 -0.00010 -0.51759 D54 -2.68258 -0.00009 0.00000 -0.00014 -0.00014 -2.68272 D55 1.58791 0.00014 0.00000 -0.00014 -0.00014 1.58777 D56 2.95700 0.00009 0.00000 -0.00016 -0.00016 2.95684 D57 0.79192 -0.00033 0.00000 -0.00021 -0.00021 0.79171 D58 -1.22078 -0.00011 0.00000 -0.00021 -0.00021 -1.22099 D59 0.12112 -0.00053 0.00000 -0.00001 -0.00001 0.12111 D60 2.22105 -0.00013 0.00000 -0.00003 -0.00003 2.22102 D61 -0.92488 0.00063 0.00000 -0.00001 -0.00001 -0.92489 D62 -2.76305 0.00035 0.00000 -0.00001 -0.00001 -2.76306 D63 2.41173 0.00067 0.00000 -0.00024 -0.00024 2.41149 D64 -1.71561 0.00188 0.00000 0.00021 0.00021 -1.71541 D65 -0.00021 -0.00065 0.00000 0.00021 0.00021 0.00000 D66 2.72233 0.00055 0.00000 0.00024 0.00024 2.72258 D67 1.84520 0.00136 0.00000 0.00001 0.00001 1.84520 D68 -2.72258 -0.00117 0.00000 0.00001 0.00001 -2.72258 D69 -0.00004 0.00003 0.00000 0.00004 0.00004 0.00000 D70 1.90163 -0.00123 0.00000 -0.00014 -0.00014 1.90150 D71 1.36387 -0.00079 0.00000 -0.00012 -0.00012 1.36374 D72 -1.71009 -0.00053 0.00000 0.00010 0.00010 -1.70999 D73 -2.24786 -0.00008 0.00000 0.00011 0.00011 -2.24775 D74 -0.00253 0.00008 0.00000 -0.00003 -0.00003 -0.00256 D75 3.12221 0.00018 0.00000 -0.00006 -0.00006 3.12215 D76 -2.75768 -0.00047 0.00000 -0.00024 -0.00024 -2.75791 D77 0.36706 -0.00038 0.00000 -0.00027 -0.00027 0.36679 D78 -1.36369 0.00137 0.00000 -0.00005 -0.00005 -1.36374 D79 2.24784 0.00011 0.00000 -0.00010 -0.00010 2.24774 D80 -1.94725 -0.00020 0.00000 -0.00011 -0.00011 -1.94736 D81 1.21122 -0.00034 0.00000 -0.00010 -0.00010 1.21112 D82 0.00260 -0.00013 0.00000 -0.00004 -0.00004 0.00256 D83 -3.12211 -0.00027 0.00000 -0.00003 -0.00003 -3.12215 D84 2.75791 0.00097 0.00000 0.00001 0.00001 2.75792 D85 -0.36680 0.00084 0.00000 0.00001 0.00001 -0.36679 D86 0.00414 -0.00017 0.00000 0.00000 0.00000 0.00415 D87 -3.12411 -0.00024 0.00000 0.00003 0.00003 -3.12408 D88 -0.00417 0.00019 0.00000 0.00002 0.00002 -0.00415 D89 3.12406 0.00029 0.00000 0.00002 0.00002 3.12408 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.422147D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.38 -DE/DX = 0.0004 ! ! R3 R(1,8) 1.4104 -DE/DX = 0.0009 ! ! R4 R(3,4) 1.1025 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4895 -DE/DX = -0.0003 ! ! R6 R(3,16) 2.2 -DE/DX = 0.0072 ! ! R7 R(3,19) 2.3822 -DE/DX = 0.0027 ! ! R8 R(5,6) 1.1225 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1265 -DE/DX = 0.0 ! ! R10 R(5,12) 1.5224 -DE/DX = 0.0004 ! ! R11 R(5,19) 2.6333 -DE/DX = 0.0013 ! ! R12 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3799 -DE/DX = 0.0004 ! ! R14 R(10,11) 1.1025 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4895 -DE/DX = -0.0005 ! ! R16 R(10,15) 2.2 -DE/DX = 0.0068 ! ! R17 R(10,17) 2.3822 -DE/DX = 0.0028 ! ! R18 R(12,13) 1.1225 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1265 -DE/DX = 0.0 ! ! R20 R(12,17) 2.6334 -DE/DX = 0.0015 ! ! R21 R(15,16) 1.3945 -DE/DX = -0.0011 ! ! R22 R(15,17) 1.0922 -DE/DX = -0.0006 ! ! R23 R(15,18) 1.4907 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0922 -DE/DX = -0.001 ! ! R25 R(16,20) 1.4907 -DE/DX = 0.0001 ! ! R26 R(18,21) 1.4093 -DE/DX = -0.0002 ! ! R27 R(18,22) 1.2201 -DE/DX = 0.0 ! ! R28 R(20,21) 1.4093 -DE/DX = -0.0001 ! ! R29 R(20,23) 1.2201 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.099 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6315 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.4625 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3093 -DE/DX = 0.0003 ! ! A5 A(1,3,5) 120.7527 -DE/DX = -0.0002 ! ! A6 A(1,3,16) 95.1905 -DE/DX = 0.0004 ! ! A7 A(1,3,19) 122.2346 -DE/DX = -0.0002 ! ! A8 A(4,3,5) 116.077 -DE/DX = 0.0 ! ! A9 A(4,3,16) 97.7836 -DE/DX = -0.0001 ! ! A10 A(4,3,19) 81.0741 -DE/DX = 0.0004 ! ! A11 A(5,3,16) 93.9546 -DE/DX = -0.0004 ! ! A12 A(3,5,6) 110.2225 -DE/DX = 0.0 ! ! A13 A(3,5,7) 107.1957 -DE/DX = -0.0006 ! ! A14 A(3,5,12) 113.8267 -DE/DX = 0.0003 ! ! A15 A(6,5,7) 106.3253 -DE/DX = 0.0001 ! ! A16 A(6,5,12) 109.9426 -DE/DX = 0.0 ! ! A17 A(6,5,19) 55.2406 -DE/DX = -0.0002 ! ! A18 A(7,5,12) 109.0134 -DE/DX = 0.0001 ! ! A19 A(7,5,19) 147.2306 -DE/DX = 0.0002 ! ! A20 A(12,5,19) 103.1503 -DE/DX = -0.0003 ! ! A21 A(1,8,9) 119.6318 -DE/DX = 0.0 ! ! A22 A(1,8,10) 118.4653 -DE/DX = 0.0001 ! ! A23 A(9,8,10) 121.0966 -DE/DX = 0.0 ! ! A24 A(8,10,11) 120.3089 -DE/DX = 0.0002 ! ! A25 A(8,10,12) 120.7563 -DE/DX = -0.0002 ! ! A26 A(8,10,17) 122.2253 -DE/DX = -0.0002 ! ! A27 A(11,10,12) 116.0797 -DE/DX = 0.0001 ! ! A28 A(11,10,17) 81.0652 -DE/DX = 0.0003 ! ! A29 A(5,12,10) 113.8234 -DE/DX = 0.0003 ! ! A30 A(5,12,13) 109.9419 -DE/DX = 0.0001 ! ! A31 A(5,12,14) 109.0127 -DE/DX = 0.0001 ! ! A32 A(5,12,17) 103.1497 -DE/DX = -0.0002 ! ! A33 A(10,12,13) 110.2171 -DE/DX = 0.0001 ! ! A34 A(10,12,14) 107.203 -DE/DX = -0.0006 ! ! A35 A(13,12,14) 106.3288 -DE/DX = 0.0001 ! ! A36 A(13,12,17) 55.2331 -DE/DX = -0.0001 ! ! A37 A(14,12,17) 147.2311 -DE/DX = 0.0001 ! ! A38 A(16,15,17) 127.3797 -DE/DX = 0.0001 ! ! A39 A(16,15,18) 107.2372 -DE/DX = 0.0003 ! ! A40 A(17,15,18) 120.8855 -DE/DX = -0.0002 ! ! A41 A(3,16,15) 107.6071 -DE/DX = -0.0004 ! ! A42 A(3,16,20) 99.0371 -DE/DX = 0.0014 ! ! A43 A(15,16,19) 127.3822 -DE/DX = 0.0003 ! ! A44 A(15,16,20) 107.2379 -DE/DX = -0.0001 ! ! A45 A(19,16,20) 120.886 -DE/DX = 0.0003 ! ! A46 A(10,17,15) 67.0662 -DE/DX = 0.0021 ! ! A47 A(12,17,15) 83.8413 -DE/DX = 0.0017 ! ! A48 A(15,18,21) 108.8435 -DE/DX = -0.0001 ! ! A49 A(15,18,22) 134.8184 -DE/DX = 0.0 ! ! A50 A(21,18,22) 116.3319 -DE/DX = 0.0 ! ! A51 A(5,19,16) 83.8445 -DE/DX = 0.002 ! ! A52 A(16,20,21) 108.8432 -DE/DX = 0.0001 ! ! A53 A(16,20,23) 134.8207 -DE/DX = -0.0001 ! ! A54 A(21,20,23) 116.33 -DE/DX = -0.0001 ! ! A55 A(18,21,20) 107.8376 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) -0.7717 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) 159.3322 -DE/DX = 0.0003 ! ! D3 D(2,1,3,16) -102.9305 -DE/DX = 0.0 ! ! D4 D(2,1,3,19) -99.755 -DE/DX = -0.0004 ! ! D5 D(8,1,3,4) 168.9021 -DE/DX = 0.0002 ! ! D6 D(8,1,3,5) -30.994 -DE/DX = 0.0004 ! ! D7 D(8,1,3,16) 66.7432 -DE/DX = 0.0 ! ! D8 D(8,1,3,19) 69.9188 -DE/DX = -0.0004 ! ! D9 D(2,1,8,9) 0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 169.8377 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -169.8243 -DE/DX = -0.0001 ! ! D12 D(3,1,8,10) 0.0085 -DE/DX = -0.0001 ! ! D13 D(1,3,5,6) 153.7172 -DE/DX = 0.0001 ! ! D14 D(1,3,5,7) -90.9692 -DE/DX = -0.0001 ! ! D15 D(1,3,5,12) 29.6595 -DE/DX = -0.0002 ! ! D16 D(4,3,5,6) -45.3755 -DE/DX = 0.0003 ! ! D17 D(4,3,5,7) 69.9382 -DE/DX = 0.0001 ! ! D18 D(4,3,5,12) -169.4331 -DE/DX = 0.0 ! ! D19 D(16,3,5,6) 55.2841 -DE/DX = 0.0 ! ! D20 D(16,3,5,7) 170.5977 -DE/DX = -0.0002 ! ! D21 D(16,3,5,12) -68.7736 -DE/DX = -0.0003 ! ! D22 D(1,3,16,15) -57.9282 -DE/DX = 0.0003 ! ! D23 D(1,3,16,20) 53.4971 -DE/DX = 0.0006 ! ! D24 D(4,3,16,15) -179.5208 -DE/DX = 0.0 ! ! D25 D(4,3,16,20) -68.0955 -DE/DX = 0.0003 ! ! D26 D(5,3,16,15) 63.4674 -DE/DX = 0.0 ! ! D27 D(5,3,16,20) 174.8927 -DE/DX = 0.0003 ! ! D28 D(3,5,12,10) -0.0034 -DE/DX = -0.0001 ! ! D29 D(3,5,12,13) 124.1953 -DE/DX = 0.0003 ! ! D30 D(3,5,12,14) -119.614 -DE/DX = 0.0005 ! ! D31 D(3,5,12,17) 66.7553 -DE/DX = 0.0005 ! ! D32 D(6,5,12,10) -124.212 -DE/DX = -0.0004 ! ! D33 D(6,5,12,13) -0.0134 -DE/DX = 0.0 ! ! D34 D(6,5,12,14) 116.1773 -DE/DX = 0.0002 ! ! D35 D(6,5,12,17) -57.4533 -DE/DX = 0.0002 ! ! D36 D(7,5,12,10) 119.6007 -DE/DX = -0.0006 ! ! D37 D(7,5,12,13) -116.2007 -DE/DX = -0.0002 ! ! D38 D(7,5,12,14) -0.01 -DE/DX = 0.0 ! ! D39 D(7,5,12,17) -173.6406 -DE/DX = 0.0 ! ! D40 D(19,5,12,10) -66.7638 -DE/DX = -0.0006 ! ! D41 D(19,5,12,13) 57.4348 -DE/DX = -0.0003 ! ! D42 D(19,5,12,14) 173.6255 -DE/DX = -0.0001 ! ! D43 D(19,5,12,17) -0.0052 -DE/DX = -0.0001 ! ! D44 D(6,5,19,16) 158.3198 -DE/DX = -0.0003 ! ! D45 D(7,5,19,16) -138.1651 -DE/DX = -0.0007 ! ! D46 D(12,5,19,16) 52.9999 -DE/DX = -0.0005 ! ! D47 D(1,8,10,11) -168.8954 -DE/DX = -0.0001 ! ! D48 D(1,8,10,12) 30.9804 -DE/DX = -0.0003 ! ! D49 D(1,8,10,17) -69.9311 -DE/DX = 0.0003 ! ! D50 D(9,8,10,11) 0.7823 -DE/DX = -0.0001 ! ! D51 D(9,8,10,12) -159.3418 -DE/DX = -0.0003 ! ! D52 D(9,8,10,17) 99.7467 -DE/DX = 0.0003 ! ! D53 D(8,10,12,5) -29.6502 -DE/DX = 0.0003 ! ! D54 D(8,10,12,13) -153.7003 -DE/DX = -0.0001 ! ! D55 D(8,10,12,14) 90.9805 -DE/DX = 0.0001 ! ! D56 D(11,10,12,5) 169.4236 -DE/DX = 0.0001 ! ! D57 D(11,10,12,13) 45.3734 -DE/DX = -0.0003 ! ! D58 D(11,10,12,14) -69.9457 -DE/DX = -0.0001 ! ! D59 D(8,10,17,15) 6.9399 -DE/DX = -0.0005 ! ! D60 D(11,10,17,15) 127.2567 -DE/DX = -0.0001 ! ! D61 D(5,12,17,15) -52.9917 -DE/DX = 0.0006 ! ! D62 D(13,12,17,15) -158.3109 -DE/DX = 0.0003 ! ! D63 D(14,12,17,15) 138.1819 -DE/DX = 0.0007 ! ! D64 D(17,15,16,3) -98.2973 -DE/DX = 0.0019 ! ! D65 D(17,15,16,19) -0.012 -DE/DX = -0.0006 ! ! D66 D(17,15,16,20) 155.9782 -DE/DX = 0.0005 ! ! D67 D(18,15,16,3) 105.7221 -DE/DX = 0.0014 ! ! D68 D(18,15,16,19) -155.9926 -DE/DX = -0.0012 ! ! D69 D(18,15,16,20) -0.0024 -DE/DX = 0.0 ! ! D70 D(16,15,17,10) 108.9556 -DE/DX = -0.0012 ! ! D71 D(16,15,17,12) 78.1438 -DE/DX = -0.0008 ! ! D72 D(18,15,17,10) -97.9808 -DE/DX = -0.0005 ! ! D73 D(18,15,17,12) -128.7926 -DE/DX = -0.0001 ! ! D74 D(16,15,18,21) -0.1448 -DE/DX = 0.0001 ! ! D75 D(16,15,18,22) 178.8896 -DE/DX = 0.0002 ! ! D76 D(17,15,18,21) -158.0032 -DE/DX = -0.0005 ! ! D77 D(17,15,18,22) 21.0312 -DE/DX = -0.0004 ! ! D78 D(15,16,19,5) -78.1337 -DE/DX = 0.0014 ! ! D79 D(20,16,19,5) 128.7918 -DE/DX = 0.0001 ! ! D80 D(3,16,20,21) -111.5694 -DE/DX = -0.0002 ! ! D81 D(3,16,20,23) 69.3977 -DE/DX = -0.0003 ! ! D82 D(15,16,20,21) 0.1488 -DE/DX = -0.0001 ! ! D83 D(15,16,20,23) -178.884 -DE/DX = -0.0003 ! ! D84 D(19,16,20,21) 158.0167 -DE/DX = 0.001 ! ! D85 D(19,16,20,23) -21.0162 -DE/DX = 0.0008 ! ! D86 D(15,18,21,20) 0.2374 -DE/DX = -0.0002 ! ! D87 D(22,18,21,20) -178.9984 -DE/DX = -0.0002 ! ! D88 D(16,20,21,18) -0.2389 -DE/DX = 0.0002 ! ! 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0.00000365,0.00000259,-0.00000596,-0.00000555,0.00000311,0.00000350,0. 00000080,-0.00000167,0.00000089,-0.00000518,0.00000117,-0.00000206\\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:20:24 2011.