Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/285722/Gau-1153.inp" -scrdir="/scratch/webmo-13362/285722/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1154. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 2-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C13H16O4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 C 4 B7 3 A6 2 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 O 10 B10 9 A9 1 D8 0 O 10 B11 9 A10 1 D9 0 C 12 B12 10 A11 9 D10 0 C 13 B13 12 A12 10 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 10 D15 0 H 13 B18 12 A17 10 D16 0 C 8 B19 9 A18 1 D17 0 O 20 B20 8 A19 9 D18 0 O 20 B21 8 A20 9 D19 0 C 22 B22 20 A21 8 D20 0 C 23 B23 22 A22 20 D21 0 H 24 B24 23 A23 22 D22 0 H 24 B25 23 A24 22 D23 0 H 24 B26 23 A25 22 D24 0 H 23 B27 22 A26 20 D25 0 H 23 B28 22 A27 20 D26 0 H 4 B29 3 A28 2 D27 0 H 3 B30 2 A29 1 D28 0 H 2 B31 3 A30 4 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.53153 B2 1.32822 B3 1.65021 B4 1.6015 B5 1.09146 B6 1.09643 B7 1.67017 B8 1.53304 B9 1.51223 B10 1.23638 B11 1.34126 B12 1.43996 B13 1.52165 B14 1.09128 B15 1.09239 B16 1.08807 B17 1.08971 B18 1.08907 B19 1.51154 B20 1.23328 B21 1.34381 B22 1.43964 B23 1.51768 B24 1.09139 B25 1.09095 B26 1.09067 B27 1.09076 B28 1.08926 B29 1.1055 B30 1.08213 B31 1.08164 B32 1.08349 A1 105.21367 A2 111.98856 A3 91.7785 A4 113.50862 A5 114.0877 A6 106.2889 A7 107.84765 A8 115.5066 A9 120.90695 A10 115.17081 A11 116.93662 A12 113.26787 A13 110.19029 A14 109.86359 A15 111.06209 A16 103.7724 A17 109.46803 A18 136.01475 A19 122.42795 A20 114.1979 A21 115.95785 A22 107.13651 A23 109.58911 A24 111.10446 A25 111.02662 A26 109.30339 A27 109.50279 A28 88.03342 A29 128.28156 A30 129.20812 A31 116.93648 D1 -5.6899 D2 39.26897 D3 67.22628 D4 -171.13805 D5 -51.62352 D6 74.6769 D7 104.67813 D8 -0.39379 D9 -177.35826 D10 171.82812 D11 180. D12 49.00302 D13 168.15917 D14 -71.76111 D15 -60.13409 D16 55.57258 D17 -165.85684 D18 178.20417 D19 0.9802 D20 175.56159 D21 176.07507 D22 175.2795 D23 -64.97672 D24 55.5083 D25 -62.80443 D26 54.71564 D27 -140.53654 D28 170.58598 D29 -179.6001 D30 -152.53831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 estimate D2E/DX2 ! ! R2 R(1,5) 1.5994 estimate D2E/DX2 ! ! R3 R(1,9) 1.533 estimate D2E/DX2 ! ! R4 R(1,33) 1.0835 estimate D2E/DX2 ! ! R5 R(2,3) 1.3282 estimate D2E/DX2 ! ! R6 R(2,32) 1.0816 estimate D2E/DX2 ! ! R7 R(3,4) 1.6502 estimate D2E/DX2 ! ! R8 R(3,31) 1.0821 estimate D2E/DX2 ! ! R9 R(4,5) 1.6015 estimate D2E/DX2 ! ! R10 R(4,8) 1.6702 estimate D2E/DX2 ! ! R11 R(4,30) 1.1055 estimate D2E/DX2 ! ! R12 R(5,6) 1.0915 estimate D2E/DX2 ! ! R13 R(5,7) 1.0964 estimate D2E/DX2 ! ! R14 R(8,9) 1.3642 estimate D2E/DX2 ! ! R15 R(8,20) 1.5115 estimate D2E/DX2 ! ! R16 R(9,10) 1.5122 estimate D2E/DX2 ! ! R17 R(10,11) 1.2364 estimate D2E/DX2 ! ! R18 R(10,12) 1.3413 estimate D2E/DX2 ! ! R19 R(12,13) 1.44 estimate D2E/DX2 ! ! R20 R(13,14) 1.5217 estimate D2E/DX2 ! ! R21 R(13,18) 1.0897 estimate D2E/DX2 ! ! R22 R(13,19) 1.0891 estimate D2E/DX2 ! ! R23 R(14,15) 1.0913 estimate D2E/DX2 ! ! R24 R(14,16) 1.0924 estimate D2E/DX2 ! ! R25 R(14,17) 1.0881 estimate D2E/DX2 ! ! R26 R(20,21) 1.2333 estimate D2E/DX2 ! ! R27 R(20,22) 1.3438 estimate D2E/DX2 ! ! R28 R(22,23) 1.4396 estimate D2E/DX2 ! ! R29 R(23,24) 1.5177 estimate D2E/DX2 ! ! R30 R(23,28) 1.0908 estimate D2E/DX2 ! ! R31 R(23,29) 1.0893 estimate D2E/DX2 ! ! R32 R(24,25) 1.0914 estimate D2E/DX2 ! ! R33 R(24,26) 1.0909 estimate D2E/DX2 ! ! R34 R(24,27) 1.0907 estimate D2E/DX2 ! ! A1 A(2,1,5) 101.1921 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.8476 estimate D2E/DX2 ! ! A3 A(2,1,33) 116.9365 estimate D2E/DX2 ! ! A4 A(5,1,9) 101.0345 estimate D2E/DX2 ! ! A5 A(5,1,33) 111.7593 estimate D2E/DX2 ! ! A6 A(9,1,33) 115.9491 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.2137 estimate D2E/DX2 ! ! A8 A(1,2,32) 125.2815 estimate D2E/DX2 ! ! A9 A(3,2,32) 129.2081 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9886 estimate D2E/DX2 ! ! A11 A(2,3,31) 128.2816 estimate D2E/DX2 ! ! A12 A(4,3,31) 119.6285 estimate D2E/DX2 ! ! A13 A(3,4,5) 91.7785 estimate D2E/DX2 ! ! A14 A(3,4,8) 106.2889 estimate D2E/DX2 ! ! A15 A(3,4,30) 88.0334 estimate D2E/DX2 ! ! A16 A(5,4,8) 90.3575 estimate D2E/DX2 ! ! A17 A(8,4,30) 89.5088 estimate D2E/DX2 ! ! A18 A(1,5,4) 94.6503 estimate D2E/DX2 ! ! A19 A(1,5,6) 114.1638 estimate D2E/DX2 ! ! A20 A(1,5,7) 114.4882 estimate D2E/DX2 ! ! A21 A(4,5,6) 113.5086 estimate D2E/DX2 ! ! A22 A(4,5,7) 114.0877 estimate D2E/DX2 ! ! A23 A(6,5,7) 106.0394 estimate D2E/DX2 ! ! A24 A(4,8,9) 110.4549 estimate D2E/DX2 ! ! A25 A(4,8,20) 113.3522 estimate D2E/DX2 ! ! A26 A(9,8,20) 136.0148 estimate D2E/DX2 ! ! A27 A(1,9,8) 104.8291 estimate D2E/DX2 ! ! A28 A(1,9,10) 115.5066 estimate D2E/DX2 ! ! A29 A(8,9,10) 139.6548 estimate D2E/DX2 ! ! A30 A(9,10,11) 120.907 estimate D2E/DX2 ! ! A31 A(9,10,12) 115.1708 estimate D2E/DX2 ! ! A32 A(11,10,12) 123.847 estimate D2E/DX2 ! ! A33 A(10,12,13) 116.9366 estimate D2E/DX2 ! ! A34 A(12,13,14) 113.2679 estimate D2E/DX2 ! ! A35 A(12,13,18) 103.7724 estimate D2E/DX2 ! ! A36 A(12,13,19) 109.468 estimate D2E/DX2 ! ! A37 A(14,13,18) 110.5041 estimate D2E/DX2 ! ! A38 A(14,13,19) 110.9792 estimate D2E/DX2 ! ! A39 A(18,13,19) 108.5338 estimate D2E/DX2 ! ! A40 A(13,14,15) 110.1903 estimate D2E/DX2 ! ! A41 A(13,14,16) 109.8636 estimate D2E/DX2 ! ! A42 A(13,14,17) 111.0621 estimate D2E/DX2 ! ! A43 A(15,14,16) 108.2267 estimate D2E/DX2 ! ! A44 A(15,14,17) 108.9029 estimate D2E/DX2 ! ! A45 A(16,14,17) 108.5288 estimate D2E/DX2 ! ! A46 A(8,20,21) 122.428 estimate D2E/DX2 ! ! A47 A(8,20,22) 114.1979 estimate D2E/DX2 ! ! A48 A(21,20,22) 123.3122 estimate D2E/DX2 ! ! A49 A(20,22,23) 115.9578 estimate D2E/DX2 ! ! A50 A(22,23,24) 107.1365 estimate D2E/DX2 ! ! A51 A(22,23,28) 109.3034 estimate D2E/DX2 ! ! A52 A(22,23,29) 109.5028 estimate D2E/DX2 ! ! A53 A(24,23,28) 111.6371 estimate D2E/DX2 ! ! A54 A(24,23,29) 111.7403 estimate D2E/DX2 ! ! A55 A(28,23,29) 107.4997 estimate D2E/DX2 ! ! A56 A(23,24,25) 109.5891 estimate D2E/DX2 ! ! A57 A(23,24,26) 111.1045 estimate D2E/DX2 ! ! A58 A(23,24,27) 111.0266 estimate D2E/DX2 ! ! A59 A(25,24,26) 108.381 estimate D2E/DX2 ! ! A60 A(25,24,27) 108.4425 estimate D2E/DX2 ! ! A61 A(26,24,27) 108.2146 estimate D2E/DX2 ! ! A62 L(5,4,30,3,-1) 179.8119 estimate D2E/DX2 ! ! A63 L(5,4,30,3,-2) 179.8055 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -30.909 estimate D2E/DX2 ! ! D2 D(5,1,2,32) 143.3116 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 74.6769 estimate D2E/DX2 ! ! D4 D(9,1,2,32) -111.1025 estimate D2E/DX2 ! ! D5 D(33,1,2,3) -152.5383 estimate D2E/DX2 ! ! D6 D(33,1,2,32) 21.6823 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 54.5322 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -63.8359 estimate D2E/DX2 ! ! D9 D(2,1,5,7) 173.6762 estimate D2E/DX2 ! ! D10 D(9,1,5,4) -56.3776 estimate D2E/DX2 ! ! D11 D(9,1,5,6) -174.7457 estimate D2E/DX2 ! ! D12 D(9,1,5,7) 62.7664 estimate D2E/DX2 ! ! D13 D(33,1,5,4) 179.715 estimate D2E/DX2 ! ! D14 D(33,1,5,6) 61.3469 estimate D2E/DX2 ! ! D15 D(33,1,5,7) -61.141 estimate D2E/DX2 ! ! D16 D(2,1,9,8) -76.2204 estimate D2E/DX2 ! ! D17 D(2,1,9,10) 104.6781 estimate D2E/DX2 ! ! D18 D(5,1,9,8) 29.4761 estimate D2E/DX2 ! ! D19 D(5,1,9,10) -149.6254 estimate D2E/DX2 ! ! D20 D(33,1,9,8) 150.4691 estimate D2E/DX2 ! ! D21 D(33,1,9,10) -28.6324 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -5.6899 estimate D2E/DX2 ! ! D23 D(1,2,3,31) 170.586 estimate D2E/DX2 ! ! D24 D(32,2,3,4) -179.6001 estimate D2E/DX2 ! ! D25 D(32,2,3,31) -3.3242 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 39.269 estimate D2E/DX2 ! ! D27 D(2,3,4,8) -51.6235 estimate D2E/DX2 ! ! D28 D(2,3,4,30) -140.5365 estimate D2E/DX2 ! ! D29 D(31,3,4,5) -137.3684 estimate D2E/DX2 ! ! D30 D(31,3,4,8) 131.7391 estimate D2E/DX2 ! ! D31 D(31,3,4,30) 42.8261 estimate D2E/DX2 ! ! D32 D(3,4,5,1) -51.672 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 67.2263 estimate D2E/DX2 ! ! D34 D(3,4,5,7) -171.138 estimate D2E/DX2 ! ! D35 D(8,4,5,1) 54.6369 estimate D2E/DX2 ! ! D36 D(8,4,5,6) 173.5351 estimate D2E/DX2 ! ! D37 D(8,4,5,7) -64.8292 estimate D2E/DX2 ! ! D38 D(3,4,8,9) 49.1618 estimate D2E/DX2 ! ! D39 D(3,4,8,20) -134.8954 estimate D2E/DX2 ! ! D40 D(5,4,8,9) -42.7956 estimate D2E/DX2 ! ! D41 D(5,4,8,20) 133.1471 estimate D2E/DX2 ! ! D42 D(30,4,8,9) 136.9692 estimate D2E/DX2 ! ! D43 D(30,4,8,20) -47.088 estimate D2E/DX2 ! ! D44 D(4,8,9,1) 8.7762 estimate D2E/DX2 ! ! D45 D(4,8,9,10) -172.4765 estimate D2E/DX2 ! ! D46 D(20,8,9,1) -165.8568 estimate D2E/DX2 ! ! D47 D(20,8,9,10) 12.8905 estimate D2E/DX2 ! ! D48 D(4,8,20,21) 3.6817 estimate D2E/DX2 ! ! D49 D(4,8,20,22) -173.5422 estimate D2E/DX2 ! ! D50 D(9,8,20,21) 178.2042 estimate D2E/DX2 ! ! D51 D(9,8,20,22) 0.9802 estimate D2E/DX2 ! ! D52 D(1,9,10,11) -0.3938 estimate D2E/DX2 ! ! D53 D(1,9,10,12) -177.3583 estimate D2E/DX2 ! ! D54 D(8,9,10,11) -179.052 estimate D2E/DX2 ! ! D55 D(8,9,10,12) 3.9835 estimate D2E/DX2 ! ! D56 D(9,10,12,13) 171.8281 estimate D2E/DX2 ! ! D57 D(11,10,12,13) -5.0358 estimate D2E/DX2 ! ! D58 D(10,12,13,14) 180.0 estimate D2E/DX2 ! ! D59 D(10,12,13,18) -60.1341 estimate D2E/DX2 ! ! D60 D(10,12,13,19) 55.5726 estimate D2E/DX2 ! ! D61 D(12,13,14,15) 49.003 estimate D2E/DX2 ! ! D62 D(12,13,14,16) 168.1592 estimate D2E/DX2 ! ! D63 D(12,13,14,17) -71.7611 estimate D2E/DX2 ! ! D64 D(18,13,14,15) -66.94 estimate D2E/DX2 ! ! D65 D(18,13,14,16) 52.2161 estimate D2E/DX2 ! ! D66 D(18,13,14,17) 172.2959 estimate D2E/DX2 ! ! D67 D(19,13,14,15) 172.6055 estimate D2E/DX2 ! ! D68 D(19,13,14,16) -68.2384 estimate D2E/DX2 ! ! D69 D(19,13,14,17) 51.8414 estimate D2E/DX2 ! ! D70 D(8,20,22,23) 175.5616 estimate D2E/DX2 ! ! D71 D(21,20,22,23) -1.6345 estimate D2E/DX2 ! ! D72 D(20,22,23,24) 176.0751 estimate D2E/DX2 ! ! D73 D(20,22,23,28) -62.8044 estimate D2E/DX2 ! ! D74 D(20,22,23,29) 54.7156 estimate D2E/DX2 ! ! D75 D(22,23,24,25) 175.2795 estimate D2E/DX2 ! ! D76 D(22,23,24,26) -64.9767 estimate D2E/DX2 ! ! D77 D(22,23,24,27) 55.5083 estimate D2E/DX2 ! ! D78 D(28,23,24,25) 55.6453 estimate D2E/DX2 ! ! D79 D(28,23,24,26) 175.3891 estimate D2E/DX2 ! ! D80 D(28,23,24,27) -64.1259 estimate D2E/DX2 ! ! D81 D(29,23,24,25) -64.7821 estimate D2E/DX2 ! ! D82 D(29,23,24,26) 54.9617 estimate D2E/DX2 ! ! D83 D(29,23,24,27) 175.4467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 190 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.531534 3 6 0 1.281667 0.000000 1.880083 4 6 0 2.277454 -0.151708 0.572957 5 6 0 1.346129 0.805930 -0.310434 6 1 0 1.336182 1.841708 0.033599 7 1 0 1.619946 0.841768 -1.371513 8 6 0 1.734216 -1.482300 -0.277863 9 6 0 0.385627 -1.407386 -0.469857 10 6 0 -0.751943 -2.251879 -0.998629 11 8 0 -1.907259 -1.812726 -1.030718 12 8 0 -0.417178 -3.500542 -1.356064 13 6 0 -1.495211 -4.393966 -1.692399 14 6 0 -1.022087 -5.785960 -2.084751 15 1 0 -0.312756 -6.164565 -1.346910 16 1 0 -1.872884 -6.470049 -2.123196 17 1 0 -0.542674 -5.775171 -3.061455 18 1 0 -2.091118 -4.436136 -0.781034 19 1 0 -2.100811 -3.951059 -2.481804 20 6 0 2.846528 -2.404112 -0.722579 21 8 0 4.025715 -2.213763 -0.415571 22 8 0 2.444853 -3.405572 -1.523553 23 6 0 3.486831 -4.248005 -2.049994 24 6 0 2.811235 -5.356477 -2.836265 25 1 0 3.568334 -5.972845 -3.324148 26 1 0 2.216396 -5.995683 -2.182240 27 1 0 2.152935 -4.946918 -3.603385 28 1 0 4.147665 -3.652423 -2.681130 29 1 0 4.085086 -4.642213 -1.229516 30 1 0 2.916103 -0.815320 1.184403 31 1 0 1.708671 0.138942 2.864649 32 1 0 -0.878479 0.088913 2.156282 33 1 0 -0.857096 0.445448 -0.490822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531534 0.000000 3 C 2.275387 1.328216 0.000000 4 C 2.353315 2.475617 1.650208 0.000000 5 C 1.599361 2.419593 2.334961 1.601504 0.000000 6 H 2.275609 2.724165 2.608517 2.269494 1.091464 7 H 2.283384 3.429355 3.375779 2.280411 1.096425 8 C 2.298244 2.911810 2.656831 1.670174 2.321135 9 C 1.533039 2.476895 2.881986 2.498639 2.418005 10 C 2.575585 3.469597 4.182525 4.007224 3.771699 11 O 2.825950 3.672703 4.682733 4.779391 4.238007 12 O 3.777134 4.556979 5.060881 4.711354 4.769517 13 C 4.940325 5.651225 6.307188 6.112413 6.084567 14 C 6.234435 6.899240 7.382718 7.049481 7.225625 15 H 6.317740 6.810661 7.138454 6.822721 7.239749 16 H 7.062379 7.663307 8.236442 8.025957 8.160148 17 H 6.558933 7.398827 7.816625 7.265357 7.378793 18 H 4.966094 5.422181 6.175478 6.266900 6.286126 19 H 5.116994 6.010920 6.788084 6.552544 6.263001 20 C 3.795339 4.354710 3.873293 2.659998 3.567272 21 O 4.613006 4.989824 4.207205 2.878485 4.038536 22 O 4.460543 5.187368 4.953349 3.874405 4.518363 23 C 5.865664 6.559793 6.193045 5.012197 5.757685 24 C 6.681264 7.461404 7.298998 6.244785 6.819209 25 H 7.710892 8.484429 8.245469 7.123163 7.744189 26 H 6.754465 7.392749 7.302356 6.461183 7.107950 27 H 6.487797 7.448122 7.436365 6.360140 6.677553 28 H 6.142620 6.949091 6.508365 5.132425 5.774575 29 H 6.304742 6.772109 6.251312 5.165373 6.166754 30 H 3.251340 3.047770 1.954507 1.105495 2.706992 31 H 3.338424 2.171648 1.082130 2.379042 3.264576 32 H 2.330060 1.081638 2.179546 3.539028 3.398187 33 H 1.083486 2.241196 3.223960 3.363572 2.239796 6 7 8 9 10 6 H 0.000000 7 H 1.747782 0.000000 8 C 3.362212 2.571074 0.000000 9 C 3.422518 2.719415 1.364245 0.000000 10 C 4.709906 3.916063 2.700507 1.512228 0.000000 11 O 5.000756 4.427601 3.733137 2.395035 1.236383 12 O 5.791810 4.796433 3.140751 2.410635 1.341263 13 C 7.062541 6.100826 4.572517 3.735214 2.371139 14 C 8.260155 7.170483 5.420658 4.874572 3.707070 15 H 8.290066 7.268056 5.220781 4.887505 3.952631 16 H 9.167070 8.138032 6.426046 5.784891 4.507118 17 H 8.433641 7.163568 5.600120 5.162913 4.088108 18 H 7.198703 6.478961 4.859167 3.924847 2.571326 19 H 7.190015 6.168304 5.065526 4.086634 2.628016 20 C 4.569457 3.530065 1.511538 2.667089 3.612253 21 O 4.886940 4.004724 2.409350 3.728730 4.813254 22 O 5.584605 4.329375 2.399109 3.056703 3.438903 23 C 6.786107 5.463643 3.723067 4.492596 4.801780 24 C 7.888331 6.479422 4.765987 5.203728 5.070667 25 H 8.793418 7.351732 5.727900 6.254600 6.157793 26 H 8.192033 6.911134 4.922374 5.228426 4.922198 27 H 7.744687 6.226895 4.820580 5.046847 4.741972 28 H 6.742378 5.319983 4.038547 4.907428 5.366422 29 H 7.154939 6.014244 4.051824 4.972643 5.400356 30 H 3.298529 3.310388 1.994979 3.080653 4.503764 31 H 3.324605 4.294985 3.536164 3.906469 5.166775 32 H 3.533099 4.387966 3.901275 3.276198 3.930494 33 H 2.652362 2.658650 3.236736 2.231097 2.746725 11 12 13 14 15 11 O 0.000000 12 O 2.274844 0.000000 13 C 2.696369 1.439959 0.000000 14 C 4.204891 2.473870 1.521655 0.000000 15 H 4.645527 2.666084 2.156984 1.091284 0.000000 16 H 4.783863 3.394929 2.153681 1.092388 1.769164 17 H 4.656926 2.845706 2.165495 1.088074 1.773177 18 H 2.641671 2.002017 1.089712 2.159753 2.543669 19 H 2.591444 2.074819 1.089072 2.165216 3.063451 20 C 4.800331 3.500748 4.873476 5.315881 4.950946 21 O 5.978245 4.720130 6.071589 6.405236 5.941259 22 O 4.660571 2.868500 4.065653 4.242742 3.904824 23 C 6.005474 4.035038 4.996991 4.764121 4.313281 24 C 6.171091 4.007261 4.558545 3.929833 3.553942 25 H 7.249037 5.086251 5.549320 4.758466 4.359942 26 H 5.985621 3.720754 4.072035 3.246730 2.668878 27 H 5.738201 3.707821 4.155309 3.618149 3.557243 28 H 6.539912 4.755698 5.776636 5.624409 5.290213 29 H 6.629760 4.646483 5.604962 5.303093 4.655357 30 H 5.400593 4.977465 6.367291 7.134702 6.741475 31 H 5.661964 5.964855 7.181838 8.188898 7.845864 32 H 3.851180 5.043169 5.940447 7.247145 7.190158 33 H 2.548270 4.063620 5.027017 6.434149 6.687410 16 17 18 19 20 16 H 0.000000 17 H 1.769929 0.000000 18 H 2.446595 3.064477 0.000000 19 H 2.554576 2.468030 1.768619 0.000000 20 C 6.384859 5.321754 5.339746 5.473945 0.000000 21 O 7.471641 6.368242 6.518293 6.694911 1.233275 22 O 5.328550 4.111624 4.710460 4.677484 1.343809 23 C 5.802533 4.426307 5.723563 5.612163 2.360500 24 C 4.867184 3.387435 5.394819 5.121429 3.631167 25 H 5.594315 4.124133 6.392050 6.077530 4.474932 26 H 4.117126 2.904154 4.790641 4.786282 3.927729 27 H 4.551715 2.871584 5.122358 4.510436 3.904609 28 H 6.670631 5.162362 6.568637 6.258783 2.662172 29 H 6.295797 5.104483 6.195894 6.349113 2.607701 30 H 8.114836 7.388543 6.484251 6.960126 2.483080 31 H 9.021357 8.669717 6.975725 7.734650 4.542031 32 H 7.894476 7.856527 5.529411 6.271149 5.327165 33 H 7.177783 6.738183 5.043500 4.983985 4.678732 21 22 23 24 25 21 O 0.000000 22 O 2.268735 0.000000 23 C 2.664559 1.439636 0.000000 24 C 4.148659 2.379806 1.517683 0.000000 25 H 4.774905 3.330952 2.145969 1.091393 0.000000 26 H 4.549469 2.682300 2.164687 1.090948 1.769806 27 H 4.597782 2.605123 2.163511 1.090675 1.770270 28 H 2.686517 2.073762 1.090758 2.171154 2.476581 29 H 2.561914 2.075115 1.089263 2.171293 2.534778 30 H 2.397248 3.776839 4.750830 6.066208 6.881316 31 H 4.654433 5.688748 6.823552 7.994729 8.894576 32 H 5.997320 6.066065 7.453693 8.257831 9.303449 33 H 5.560476 5.176847 6.582493 7.253970 8.294977 26 27 28 29 30 26 H 0.000000 27 H 1.767368 0.000000 28 H 3.077265 2.550533 0.000000 29 H 2.496310 3.075924 1.758063 0.000000 30 H 6.217719 6.369886 4.950581 4.673182 0.000000 31 H 7.960055 8.240073 7.146943 6.728221 2.278537 32 H 8.088468 8.229388 7.915824 7.647493 4.020078 33 H 7.334535 6.915630 6.829174 7.131277 4.316589 31 32 33 31 H 0.000000 32 H 2.682840 0.000000 33 H 4.235125 2.671092 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.420257 -1.014390 0.515690 2 6 0 3.183614 -1.039774 -0.811802 3 6 0 3.369960 0.235937 -1.131164 4 6 0 2.596746 1.253528 -0.087213 5 6 0 2.977423 0.335225 1.168422 6 1 0 4.046691 0.317686 1.386715 7 1 0 2.482316 0.626526 2.102319 8 6 0 1.013867 0.726898 -0.005762 9 6 0 0.969835 -0.618458 0.216148 10 6 0 -0.036990 -1.745563 0.268786 11 8 0 0.316332 -2.900989 0.531075 12 8 0 -1.294285 -1.402640 -0.048389 13 6 0 -2.247025 -2.473316 -0.187745 14 6 0 -3.644612 -1.991212 -0.547971 15 1 0 -3.598070 -1.293518 -1.385800 16 1 0 -4.265170 -2.840005 -0.844230 17 1 0 -4.117354 -1.495697 0.297537 18 1 0 -1.835199 -3.084169 -0.990695 19 1 0 -2.262504 -3.066557 0.725439 20 6 0 0.004064 1.848110 -0.094806 21 8 0 0.333705 3.021697 -0.281888 22 8 0 -1.267259 1.461596 0.105614 23 6 0 -2.249677 2.513693 0.127925 24 6 0 -3.609135 1.853248 0.265940 25 1 0 -4.379169 2.619455 0.371362 26 1 0 -3.843120 1.248819 -0.611604 27 1 0 -3.642933 1.207007 1.143892 28 1 0 -2.041450 3.183809 0.962994 29 1 0 -2.176567 3.098986 -0.787815 30 1 0 2.332526 1.883166 -0.956617 31 1 0 3.985344 0.646309 -1.921040 32 1 0 3.563433 -1.928648 -1.297170 33 1 0 2.553326 -1.864044 1.174721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5815543 0.3930722 0.2526614 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1235.5157569187 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 8.16D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.756456046 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19333 -19.19070 -19.13707 -19.13449 -10.32529 Alpha occ. eigenvalues -- -10.32057 -10.24598 -10.24307 -10.22211 -10.21999 Alpha occ. eigenvalues -- -10.21887 -10.21393 -10.20688 -10.19134 -10.18594 Alpha occ. eigenvalues -- -10.18591 -10.18389 -1.10139 -1.09839 -1.00758 Alpha occ. eigenvalues -- -1.00558 -0.88103 -0.78897 -0.77962 -0.75741 Alpha occ. eigenvalues -- -0.72347 -0.70447 -0.66713 -0.65318 -0.60298 Alpha occ. eigenvalues -- -0.58879 -0.57130 -0.55628 -0.54063 -0.51551 Alpha occ. eigenvalues -- -0.49641 -0.49236 -0.48886 -0.47373 -0.45923 Alpha occ. eigenvalues -- -0.44765 -0.42929 -0.42132 -0.41479 -0.41342 Alpha occ. eigenvalues -- -0.40687 -0.40328 -0.39797 -0.38399 -0.36769 Alpha occ. eigenvalues -- -0.36502 -0.35734 -0.35531 -0.35092 -0.34245 Alpha occ. eigenvalues -- -0.32107 -0.30240 -0.29895 -0.29664 -0.27542 Alpha occ. eigenvalues -- -0.27212 -0.24215 -0.23659 Alpha virt. eigenvalues -- -0.07674 0.00428 0.03138 0.05194 0.08222 Alpha virt. eigenvalues -- 0.10213 0.10523 0.11248 0.11980 0.12339 Alpha virt. eigenvalues -- 0.13007 0.13690 0.14692 0.15438 0.15942 Alpha virt. eigenvalues -- 0.16140 0.16516 0.16852 0.16973 0.17833 Alpha virt. eigenvalues -- 0.18119 0.18528 0.19343 0.20435 0.21526 Alpha virt. eigenvalues -- 0.23173 0.23462 0.24704 0.25877 0.26645 Alpha virt. eigenvalues -- 0.28633 0.29946 0.31101 0.32200 0.36522 Alpha virt. eigenvalues -- 0.37619 0.40486 0.48147 0.49762 0.50155 Alpha virt. eigenvalues -- 0.50526 0.51225 0.52702 0.53311 0.53518 Alpha virt. eigenvalues -- 0.53887 0.54517 0.54957 0.56438 0.57379 Alpha virt. eigenvalues -- 0.58850 0.59209 0.59661 0.61688 0.62157 Alpha virt. eigenvalues -- 0.62665 0.63460 0.64949 0.65623 0.65950 Alpha virt. eigenvalues -- 0.66862 0.67769 0.68527 0.70022 0.70818 Alpha virt. eigenvalues -- 0.71627 0.74286 0.74790 0.76364 0.77271 Alpha virt. eigenvalues -- 0.79737 0.80345 0.82996 0.83157 0.83609 Alpha virt. eigenvalues -- 0.84294 0.84959 0.86491 0.87016 0.87276 Alpha virt. eigenvalues -- 0.87686 0.88682 0.88908 0.89715 0.90581 Alpha virt. eigenvalues -- 0.92229 0.92525 0.93143 0.93955 0.95602 Alpha virt. eigenvalues -- 0.95861 0.96761 0.97269 0.99743 1.01481 Alpha virt. eigenvalues -- 1.01901 1.03363 1.05705 1.07280 1.08460 Alpha virt. eigenvalues -- 1.08942 1.10371 1.14253 1.15805 1.19378 Alpha virt. eigenvalues -- 1.21008 1.23056 1.24390 1.26729 1.29323 Alpha virt. eigenvalues -- 1.32399 1.33319 1.35851 1.36822 1.38161 Alpha virt. eigenvalues -- 1.38710 1.40159 1.42169 1.46505 1.48558 Alpha virt. eigenvalues -- 1.50438 1.50997 1.52429 1.54595 1.55501 Alpha virt. eigenvalues -- 1.58145 1.60851 1.62367 1.66055 1.67072 Alpha virt. eigenvalues -- 1.69063 1.70197 1.71332 1.72516 1.74594 Alpha virt. eigenvalues -- 1.75981 1.76994 1.79128 1.79600 1.82717 Alpha virt. eigenvalues -- 1.83554 1.86401 1.87926 1.88625 1.89783 Alpha virt. eigenvalues -- 1.91034 1.92011 1.92802 1.95607 1.96048 Alpha virt. eigenvalues -- 1.97955 1.99228 1.99877 2.02276 2.02954 Alpha virt. eigenvalues -- 2.03677 2.06155 2.07391 2.08891 2.09784 Alpha virt. eigenvalues -- 2.12102 2.13115 2.13628 2.15320 2.17074 Alpha virt. eigenvalues -- 2.17213 2.18765 2.19856 2.21474 2.24816 Alpha virt. eigenvalues -- 2.26341 2.28144 2.30749 2.32762 2.33889 Alpha virt. eigenvalues -- 2.35097 2.35538 2.37659 2.38635 2.42871 Alpha virt. eigenvalues -- 2.44474 2.44572 2.47876 2.50179 2.54120 Alpha virt. eigenvalues -- 2.57679 2.60429 2.62068 2.63968 2.64582 Alpha virt. eigenvalues -- 2.65886 2.66889 2.67244 2.69328 2.70706 Alpha virt. eigenvalues -- 2.75185 2.79951 2.85090 2.86672 2.88938 Alpha virt. eigenvalues -- 2.91272 2.92085 3.00312 3.03778 3.12144 Alpha virt. eigenvalues -- 3.20635 3.30214 3.96511 3.99876 4.07115 Alpha virt. eigenvalues -- 4.16331 4.17245 4.19588 4.24304 4.27506 Alpha virt. eigenvalues -- 4.33550 4.36002 4.39665 4.40322 4.52735 Alpha virt. eigenvalues -- 4.55596 4.58125 4.67319 4.73175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194866 0.347083 -0.070798 -0.084494 0.380249 -0.032563 2 C 0.347083 4.928200 0.646585 -0.050955 -0.056599 0.000872 3 C -0.070798 0.646585 5.138028 0.317074 -0.088921 -0.000895 4 C -0.084494 -0.050955 0.317074 5.209812 0.319111 -0.027644 5 C 0.380249 -0.056599 -0.088921 0.319111 5.182639 0.348311 6 H -0.032563 0.000872 -0.000895 -0.027644 0.348311 0.579040 7 H -0.037098 0.005871 0.007554 -0.031695 0.347613 -0.035194 8 C -0.060670 -0.028105 -0.024016 0.326576 -0.072140 0.006548 9 C 0.317406 -0.040149 -0.020946 -0.052731 -0.068710 0.006024 10 C -0.052588 0.000992 0.000270 0.004839 0.003261 0.000000 11 O -0.000047 0.000223 0.000010 -0.000108 0.000402 -0.000005 12 O 0.002878 -0.000018 -0.000013 -0.000024 -0.000024 0.000000 13 C -0.000152 0.000004 0.000001 0.000003 0.000001 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000013 -0.000003 0.000000 0.000000 0.000000 0.000000 19 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.007191 0.000019 0.001282 -0.043607 0.002394 -0.000147 21 O -0.000032 -0.000046 0.000491 -0.007171 -0.000310 -0.000005 22 O -0.000001 -0.000013 -0.000004 0.001609 -0.000093 0.000000 23 C 0.000004 0.000000 0.000000 -0.000094 0.000006 0.000000 24 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000015 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 30 H 0.004720 0.008029 -0.056194 0.340628 -0.000654 -0.000460 31 H 0.007075 -0.040233 0.356213 -0.041071 0.003704 0.000164 32 H -0.044769 0.369931 -0.043891 0.005350 0.003331 0.000038 33 H 0.361109 -0.028326 0.007105 0.005820 -0.036765 -0.000654 7 8 9 10 11 12 1 C -0.037098 -0.060670 0.317406 -0.052588 -0.000047 0.002878 2 C 0.005871 -0.028105 -0.040149 0.000992 0.000223 -0.000018 3 C 0.007554 -0.024016 -0.020946 0.000270 0.000010 -0.000013 4 C -0.031695 0.326576 -0.052731 0.004839 -0.000108 -0.000024 5 C 0.347613 -0.072140 -0.068710 0.003261 0.000402 -0.000024 6 H -0.035194 0.006548 0.006024 0.000000 -0.000005 0.000000 7 H 0.590927 -0.002545 0.001593 0.000126 0.000003 -0.000001 8 C -0.002545 5.321156 0.506057 -0.042323 0.004136 -0.001309 9 C 0.001593 0.506057 5.089387 0.345786 -0.071854 -0.081492 10 C 0.000126 -0.042323 0.345786 4.401430 0.504749 0.269127 11 O 0.000003 0.004136 -0.071854 0.504749 8.114933 -0.080454 12 O -0.000001 -0.001309 -0.081492 0.269127 -0.080454 8.253641 13 C 0.000000 -0.000314 0.006740 -0.013049 0.001254 0.197510 14 C 0.000000 -0.000021 -0.000103 0.003602 0.000782 -0.034893 15 H 0.000000 0.000000 -0.000018 -0.000047 -0.000008 0.000987 16 H 0.000000 0.000000 0.000004 -0.000010 0.000015 0.002228 17 H 0.000000 0.000001 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-0.005027 0.009582 0.000150 13 14 15 16 17 18 1 C -0.000152 0.000000 0.000000 0.000000 0.000000 0.000013 2 C 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000003 3 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000001 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 -0.000314 -0.000021 0.000000 0.000000 0.000001 0.000017 9 C 0.006740 -0.000103 -0.000018 0.000004 -0.000005 -0.000213 10 C -0.013049 0.003602 -0.000047 -0.000010 -0.000028 -0.004347 11 O 0.001254 0.000782 -0.000008 0.000015 -0.000009 0.006410 12 O 0.197510 -0.034893 0.000987 0.002228 0.000556 -0.042328 13 C 4.804306 0.366952 -0.029388 -0.027118 -0.029832 0.380257 14 C 0.366952 5.103264 0.370103 0.367249 0.375197 -0.042092 15 H -0.029388 0.370103 0.546811 -0.026542 -0.030435 -0.004541 16 H -0.027118 0.367249 -0.026542 0.554432 -0.028237 -0.002048 17 H -0.029832 0.375197 -0.030435 -0.028237 0.549316 0.005127 18 H 0.380257 -0.042092 -0.004541 -0.002048 0.005127 0.589908 19 H 0.373121 -0.041965 0.005172 0.000570 -0.006655 -0.042294 20 C -0.000019 0.000007 0.000005 0.000000 0.000000 -0.000003 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000067 0.000044 0.000078 0.000001 -0.000001 -0.000004 23 C -0.000009 0.000013 -0.000011 0.000000 -0.000017 0.000000 24 C -0.000008 -0.000859 -0.000199 0.000029 0.000359 -0.000001 25 H 0.000000 0.000025 0.000003 -0.000001 0.000002 0.000000 26 H -0.000086 0.000595 0.002343 0.000003 0.000227 0.000000 27 H -0.000029 -0.000005 -0.000102 0.000002 0.001375 0.000002 28 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 29 H 0.000000 -0.000001 -0.000003 0.000000 0.000001 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000006 0.000000 0.000000 0.000000 0.000000 -0.000002 19 20 21 22 23 24 1 C 0.000009 0.007191 -0.000032 -0.000001 0.000004 0.000000 2 C 0.000000 0.000019 -0.000046 -0.000013 0.000000 0.000000 3 C 0.000000 0.001282 0.000491 -0.000004 0.000000 0.000000 4 C 0.000000 -0.043607 -0.007171 0.001609 -0.000094 0.000001 5 C 0.000000 0.002394 -0.000310 -0.000093 0.000006 0.000000 6 H 0.000000 -0.000147 -0.000005 0.000000 0.000000 0.000000 7 H 0.000000 0.000381 0.000075 -0.000017 -0.000001 0.000000 8 C -0.000003 0.340516 -0.069141 -0.087849 0.007105 -0.000090 9 C 0.000039 -0.033575 0.003555 -0.001236 -0.000314 -0.000040 10 C -0.004268 -0.004606 -0.000006 -0.000099 -0.000034 0.000020 11 O 0.007483 -0.000017 0.000000 0.000002 0.000000 0.000000 12 O -0.034206 0.000258 0.000001 0.000288 -0.000071 0.000182 13 C 0.373121 -0.000019 0.000000 0.000067 -0.000009 -0.000008 14 C -0.041965 0.000007 0.000000 0.000044 0.000013 -0.000859 15 H 0.005172 0.000005 0.000000 0.000078 -0.000011 -0.000199 16 H 0.000570 0.000000 0.000000 0.000001 0.000000 0.000029 17 H -0.006655 0.000000 0.000000 -0.000001 -0.000017 0.000359 18 H -0.042294 -0.000003 0.000000 -0.000004 0.000000 -0.000001 19 H 0.578893 0.000001 0.000000 -0.000004 0.000000 -0.000003 20 C 0.000001 4.373419 0.503245 0.273321 -0.014614 0.004400 21 O 0.000000 0.503245 8.112313 -0.079432 0.001126 0.000957 22 O -0.000004 0.273321 -0.079432 8.255825 0.197923 -0.045594 23 C 0.000000 -0.014614 0.001126 0.197923 4.812998 0.370013 24 C -0.000003 0.004400 0.000957 -0.045594 0.370013 5.101588 25 H 0.000000 -0.000021 0.000016 0.002935 -0.030023 0.363453 26 H 0.000004 -0.000018 -0.000012 0.000788 -0.029018 0.374891 27 H -0.000006 -0.000063 -0.000010 0.000850 -0.028554 0.373429 28 H 0.000000 -0.004103 0.005066 -0.034200 0.376372 -0.040270 29 H 0.000000 -0.004769 0.007957 -0.033996 0.373600 -0.038545 30 H 0.000000 -0.007128 0.015411 0.000175 -0.000008 0.000000 31 H 0.000000 -0.000072 0.000012 0.000000 0.000000 0.000000 32 H 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 33 H -0.000001 -0.000078 0.000001 0.000002 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.004720 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.008029 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.056194 4 C 0.000000 0.000000 0.000000 0.000015 -0.000004 0.340628 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000654 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000460 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000650 8 C 0.000006 -0.000018 -0.000025 -0.000137 0.000069 -0.057966 9 C 0.000000 0.000004 -0.000001 0.000020 0.000004 0.007375 10 C 0.000000 0.000001 0.000014 -0.000003 0.000001 -0.000093 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 12 O 0.000003 0.000065 0.000206 -0.000004 -0.000005 0.000000 13 C 0.000000 -0.000086 -0.000029 0.000000 0.000000 0.000000 14 C 0.000025 0.000595 -0.000005 -0.000001 -0.000001 0.000000 15 H 0.000003 0.002343 -0.000102 0.000001 -0.000003 0.000000 16 H -0.000001 0.000003 0.000002 0.000000 0.000000 0.000000 17 H 0.000002 0.000227 0.001375 0.000000 0.000001 0.000000 18 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000004 -0.000006 0.000000 0.000000 0.000000 20 C -0.000021 -0.000018 -0.000063 -0.004103 -0.004769 -0.007128 21 O 0.000016 -0.000012 -0.000010 0.005066 0.007957 0.015411 22 O 0.002935 0.000788 0.000850 -0.034200 -0.033996 0.000175 23 C -0.030023 -0.029018 -0.028554 0.376372 0.373600 -0.000008 24 C 0.363453 0.374891 0.373429 -0.040270 -0.038545 0.000000 25 H 0.567442 -0.027414 -0.027134 -0.000719 0.000241 0.000000 26 H -0.027414 0.548474 -0.031747 0.004984 -0.006450 0.000000 27 H -0.027134 -0.031747 0.548459 -0.005107 0.005000 0.000000 28 H -0.000719 0.004984 -0.005107 0.585018 -0.046120 -0.000008 29 H 0.000241 -0.006450 0.005000 -0.046120 0.579778 0.000011 30 H 0.000000 0.000000 0.000000 -0.000008 0.000011 0.528641 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000205 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000161 31 32 33 1 C 0.007075 -0.044769 0.361109 2 C -0.040233 0.369931 -0.028326 3 C 0.356213 -0.043891 0.007105 4 C -0.041071 0.005350 0.005820 5 C 0.003704 0.003331 -0.036765 6 H 0.000164 0.000038 -0.000654 7 H -0.000161 -0.000038 -0.000273 8 C 0.001013 0.000146 0.006142 9 C 0.000575 0.001115 -0.030822 10 C 0.000007 0.000417 -0.005027 11 O 0.000000 -0.000013 0.009582 12 O 0.000000 0.000002 0.000150 13 C 0.000000 0.000000 -0.000006 14 C 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000002 19 H 0.000000 0.000000 -0.000001 20 C -0.000072 0.000013 -0.000078 21 O 0.000012 0.000000 0.000001 22 O 0.000000 0.000000 0.000002 23 C 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000008 -0.000205 -0.000161 31 H 0.578505 -0.003730 -0.000179 32 H -0.003730 0.570822 -0.002182 33 H -0.000179 -0.002182 0.550902 Mulliken charges: 1 1 C -0.239393 2 C -0.063362 3 C -0.168932 4 C -0.191240 5 C -0.266805 6 H 0.156568 7 H 0.153529 8 C -0.072820 9 C 0.116524 10 C 0.591888 11 O -0.497472 12 O -0.453236 13 C -0.030205 14 C -0.467892 15 H 0.165789 16 H 0.159423 17 H 0.163058 18 H 0.156140 19 H 0.164114 20 C 0.606388 21 O -0.494060 22 O -0.451366 23 C -0.036392 24 C -0.463714 25 H 0.151185 26 H 0.162383 27 H 0.163447 28 H 0.159195 29 H 0.163230 30 H 0.218529 31 H 0.138169 32 H 0.143661 33 H 0.163665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075728 2 C 0.080300 3 C -0.030762 4 C 0.027289 5 C 0.043291 8 C -0.072820 9 C 0.116524 10 C 0.591888 11 O -0.497472 12 O -0.453236 13 C 0.290049 14 C 0.020378 20 C 0.606388 21 O -0.494060 22 O -0.451366 23 C 0.286034 24 C 0.013302 Electronic spatial extent (au): = 4404.0536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3074 Y= -0.6680 Z= -0.2968 Tot= 2.4204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6975 YY= -109.8185 ZZ= -95.4630 XY= -1.5305 XZ= -0.1655 YZ= 3.1145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9622 YY= -13.1588 ZZ= 1.1967 XY= -1.5305 XZ= -0.1655 YZ= 3.1145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5245 YYY= -10.8804 ZZZ= 1.9242 XYY= -44.1185 XXY= -8.5458 XXZ= -3.6408 XZZ= -1.0995 YZZ= 2.1257 YYZ= -6.6437 XYZ= -3.4167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3350.1376 YYYY= -2227.8169 ZZZZ= -319.3617 XXXY= -10.5613 XXXZ= -12.0125 YYYX= -27.5534 YYYZ= 40.4392 ZZZX= -0.7470 ZZZY= -10.1651 XXYY= -823.5413 XXZZ= -592.6797 YYZZ= -381.0412 XXYZ= -0.3840 YYXZ= -9.0234 ZZXY= 4.0582 N-N= 1.235515756919D+03 E-N=-4.348870679676D+03 KE= 7.980503045912D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.014950074 0.010356003 -0.000463546 2 6 0.005916296 0.013272708 -0.009091926 3 6 0.006144730 -0.007322140 -0.012041545 4 6 -0.095363374 -0.063567007 0.026821805 5 6 0.020997399 0.009106381 -0.001008704 6 1 -0.003385443 0.000674823 0.005985184 7 1 -0.001811160 -0.005894208 -0.000763296 8 6 0.000793801 -0.003693194 0.011009662 9 6 0.006123203 0.005569007 -0.011945312 10 6 -0.010705110 0.010304102 0.002385129 11 8 0.024906728 -0.010718325 0.000380621 12 8 0.014043448 -0.002097931 -0.004707176 13 6 -0.011612360 0.001035487 0.008109346 14 6 0.007820196 0.009054896 0.003870425 15 1 0.001725754 -0.002178586 0.000957122 16 1 -0.002401271 0.001026592 -0.000195578 17 1 0.002952690 -0.001224660 -0.003382005 18 1 -0.008706539 -0.003151403 -0.000524871 19 1 -0.002388198 0.002937485 -0.001264559 20 6 0.005202085 0.006481210 0.009692347 21 8 -0.022151213 -0.004292464 -0.004624450 22 8 -0.001507752 0.004475104 0.001822524 23 6 -0.002116168 -0.004345745 -0.002810602 24 6 0.001546494 0.000811658 0.001115775 25 1 0.001778931 -0.001910752 -0.001233378 26 1 -0.001216140 -0.001066038 0.001436558 27 1 -0.001078448 0.001414492 -0.001977270 28 1 0.001359331 0.002889344 -0.001229876 29 1 0.001746746 -0.000403710 0.003132718 30 1 0.054300106 0.042506833 -0.022347044 31 1 0.001619423 -0.005729760 0.003604643 32 1 -0.002117428 -0.000573486 0.000015551 33 1 -0.007366829 -0.003746719 -0.000728271 ------------------------------------------------------------------- Cartesian Forces: Max 0.095363374 RMS 0.015418149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030617010 RMS 0.007478975 Search for a local minimum. Step number 1 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00479 0.00532 0.00604 0.00613 0.00954 Eigenvalues --- 0.01024 0.01049 0.01163 0.01167 0.01239 Eigenvalues --- 0.01266 0.01324 0.01557 0.01751 0.01895 Eigenvalues --- 0.02435 0.02469 0.03460 0.04534 0.04598 Eigenvalues --- 0.04744 0.05393 0.05505 0.05574 0.05633 Eigenvalues --- 0.05639 0.05692 0.05725 0.05786 0.05789 Eigenvalues --- 0.07071 0.07118 0.08031 0.08821 0.11184 Eigenvalues --- 0.11270 0.11835 0.13572 0.14006 0.14040 Eigenvalues --- 0.15795 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17724 0.20242 Eigenvalues --- 0.20605 0.21234 0.21814 0.21918 0.22069 Eigenvalues --- 0.24837 0.24982 0.24985 0.24990 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27702 0.28022 Eigenvalues --- 0.30208 0.30591 0.31128 0.31196 0.33082 Eigenvalues --- 0.34081 0.34538 0.34644 0.34652 0.34665 Eigenvalues --- 0.34703 0.34725 0.34735 0.34846 0.34898 Eigenvalues --- 0.34920 0.35036 0.35576 0.35738 0.35797 Eigenvalues --- 0.39591 0.39635 0.46801 0.53982 0.56360 Eigenvalues --- 0.56923 0.88478 0.89735 RFO step: Lambda=-7.03690505D-02 EMin= 4.79493594D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.04456904 RMS(Int)= 0.00329725 Iteration 2 RMS(Cart)= 0.00319175 RMS(Int)= 0.00013675 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00013664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 -0.00622 0.00000 -0.00401 -0.00414 2.89004 R2 3.02235 -0.00878 0.00000 -0.01354 -0.01360 3.00875 R3 2.89702 -0.00282 0.00000 -0.00001 -0.00021 2.89682 R4 2.04749 0.00462 0.00000 0.00623 0.00623 2.05373 R5 2.50996 -0.00208 0.00000 -0.00015 -0.00018 2.50978 R6 2.04400 0.00168 0.00000 0.00226 0.00226 2.04626 R7 3.11844 -0.01501 0.00000 -0.03620 -0.03609 3.08235 R8 2.04493 0.00318 0.00000 0.00428 0.00428 2.04921 R9 3.02640 -0.01078 0.00000 -0.02397 -0.02376 3.00264 R10 3.15617 -0.01228 0.00000 -0.03437 -0.03424 3.12194 R11 2.08908 -0.00651 0.00000 -0.00933 -0.00933 2.07975 R12 2.06257 0.00256 0.00000 0.00353 0.00353 2.06610 R13 2.07194 0.00009 0.00000 0.00013 0.00013 2.07207 R14 2.57805 -0.01977 0.00000 -0.02051 -0.02057 2.55748 R15 2.85639 -0.01613 0.00000 -0.02429 -0.02429 2.83211 R16 2.85770 -0.01652 0.00000 -0.02491 -0.02491 2.83279 R17 2.33642 -0.02709 0.00000 -0.01632 -0.01632 2.32010 R18 2.53462 -0.00544 0.00000 -0.00489 -0.00489 2.52973 R19 2.72113 0.00302 0.00000 0.00373 0.00373 2.72486 R20 2.87551 -0.00329 0.00000 -0.00509 -0.00509 2.87042 R21 2.05926 0.00445 0.00000 0.00611 0.00611 2.06536 R22 2.05805 0.00344 0.00000 0.00472 0.00472 2.06276 R23 2.06223 0.00252 0.00000 0.00348 0.00348 2.06571 R24 2.06431 0.00123 0.00000 0.00171 0.00171 2.06602 R25 2.05616 0.00432 0.00000 0.00591 0.00591 2.06208 R26 2.33055 -0.02299 0.00000 -0.01367 -0.01367 2.31688 R27 2.53943 -0.00169 0.00000 -0.00153 -0.00153 2.53790 R28 2.72052 0.00356 0.00000 0.00439 0.00439 2.72491 R29 2.86801 0.00043 0.00000 0.00066 0.00066 2.86867 R30 2.06123 0.00311 0.00000 0.00429 0.00429 2.06552 R31 2.05841 0.00346 0.00000 0.00475 0.00475 2.06316 R32 2.06243 0.00286 0.00000 0.00395 0.00395 2.06639 R33 2.06159 0.00215 0.00000 0.00296 0.00296 2.06455 R34 2.06108 0.00257 0.00000 0.00355 0.00355 2.06462 A1 1.76613 0.00053 0.00000 0.00149 0.00141 1.76755 A2 1.88230 -0.00242 0.00000 -0.01255 -0.01250 1.86979 A3 2.04093 -0.00003 0.00000 0.00110 0.00103 2.04195 A4 1.76338 -0.00089 0.00000 0.00421 0.00414 1.76753 A5 1.95057 0.00223 0.00000 0.00928 0.00935 1.95991 A6 2.02369 0.00052 0.00000 -0.00227 -0.00235 2.02135 A7 1.83632 -0.00017 0.00000 0.00216 0.00208 1.83840 A8 2.18657 -0.00153 0.00000 -0.00444 -0.00442 2.18215 A9 2.25511 0.00176 0.00000 0.00305 0.00309 2.25819 A10 1.95457 -0.00448 0.00000 -0.01773 -0.01767 1.93690 A11 2.23894 0.00209 0.00000 0.00811 0.00794 2.24688 A12 2.08791 0.00224 0.00000 0.00826 0.00810 2.09602 A13 1.60184 0.00493 0.00000 0.02450 0.02452 1.62636 A14 1.85509 0.00393 0.00000 0.00560 0.00506 1.86015 A15 1.53647 0.02051 0.00000 0.11737 0.11685 1.65332 A16 1.57704 0.00391 0.00000 0.02706 0.02694 1.60397 A17 1.56222 0.01790 0.00000 0.10174 0.10089 1.66311 A18 1.65196 -0.00402 0.00000 -0.01667 -0.01657 1.63539 A19 1.99253 -0.00049 0.00000 -0.00413 -0.00415 1.98839 A20 1.99820 -0.00196 0.00000 -0.00668 -0.00676 1.99144 A21 1.98110 0.00218 0.00000 0.00638 0.00618 1.98728 A22 1.99121 0.00019 0.00000 0.00097 0.00081 1.99202 A23 1.85074 0.00338 0.00000 0.01666 0.01666 1.86739 A24 1.92780 -0.00130 0.00000 -0.01311 -0.01298 1.91482 A25 1.97837 0.00861 0.00000 0.02006 0.01988 1.99825 A26 2.37391 -0.00753 0.00000 -0.00858 -0.00873 2.36517 A27 1.82961 0.00212 0.00000 0.00442 0.00429 1.83390 A28 2.01597 0.00677 0.00000 0.01192 0.01198 2.02795 A29 2.43744 -0.00890 0.00000 -0.01627 -0.01621 2.42122 A30 2.11022 0.00121 0.00000 0.00218 0.00218 2.11241 A31 2.01011 0.00051 0.00000 0.00093 0.00093 2.01104 A32 2.16154 -0.00171 0.00000 -0.00307 -0.00307 2.15847 A33 2.04093 -0.00987 0.00000 -0.01772 -0.01772 2.02321 A34 1.97690 -0.02138 0.00000 -0.04224 -0.04223 1.93467 A35 1.81117 0.01301 0.00000 0.03532 0.03543 1.84660 A36 1.91058 0.00440 0.00000 0.00187 0.00168 1.91226 A37 1.92866 0.00191 0.00000 0.00454 0.00479 1.93345 A38 1.93695 0.00677 0.00000 0.01027 0.01009 1.94705 A39 1.89427 -0.00400 0.00000 -0.00762 -0.00772 1.88655 A40 1.92318 0.00241 0.00000 0.00635 0.00634 1.92953 A41 1.91748 -0.00395 0.00000 -0.01036 -0.01035 1.90713 A42 1.93840 0.00227 0.00000 0.00583 0.00582 1.94422 A43 1.88891 0.00059 0.00000 0.00116 0.00118 1.89009 A44 1.90071 -0.00187 0.00000 -0.00373 -0.00376 1.89696 A45 1.89419 0.00050 0.00000 0.00061 0.00062 1.89481 A46 2.13677 -0.00097 0.00000 -0.00174 -0.00174 2.13503 A47 1.99313 0.00198 0.00000 0.00356 0.00356 1.99669 A48 2.15220 -0.00102 0.00000 -0.00183 -0.00183 2.15037 A49 2.02385 -0.00347 0.00000 -0.00623 -0.00623 2.01762 A50 1.86988 0.00315 0.00000 0.00631 0.00631 1.87619 A51 1.90770 -0.00183 0.00000 -0.00475 -0.00476 1.90295 A52 1.91118 -0.00180 0.00000 -0.00436 -0.00437 1.90681 A53 1.94843 -0.00001 0.00000 0.00092 0.00092 1.94936 A54 1.95024 0.00030 0.00000 0.00200 0.00200 1.95224 A55 1.87622 0.00005 0.00000 -0.00046 -0.00047 1.87575 A56 1.91269 0.00058 0.00000 0.00149 0.00149 1.91418 A57 1.93914 -0.00023 0.00000 -0.00052 -0.00052 1.93862 A58 1.93778 -0.00074 0.00000 -0.00193 -0.00193 1.93585 A59 1.89161 -0.00009 0.00000 -0.00006 -0.00006 1.89155 A60 1.89268 0.00001 0.00000 -0.00006 -0.00006 1.89262 A61 1.88870 0.00047 0.00000 0.00112 0.00112 1.88982 A62 3.13831 0.02544 0.00000 0.14187 0.14137 3.27968 A63 3.13820 0.03016 0.00000 0.17582 0.17607 3.31427 D1 -0.53946 -0.00070 0.00000 -0.01084 -0.01081 -0.55028 D2 2.50126 0.00000 0.00000 -0.00308 -0.00308 2.49818 D3 1.30336 -0.00218 0.00000 -0.00938 -0.00944 1.29391 D4 -1.93910 -0.00148 0.00000 -0.00161 -0.00171 -1.94081 D5 -2.66230 -0.00385 0.00000 -0.02408 -0.02409 -2.68639 D6 0.37843 -0.00316 0.00000 -0.01632 -0.01636 0.36207 D7 0.95177 0.00023 0.00000 -0.00074 -0.00083 0.95094 D8 -1.11415 0.00012 0.00000 0.00256 0.00250 -1.11164 D9 3.03122 -0.00251 0.00000 -0.01140 -0.01135 3.01987 D10 -0.98398 0.00290 0.00000 0.01091 0.01082 -0.97316 D11 -3.04989 0.00279 0.00000 0.01422 0.01415 -3.03574 D12 1.09548 0.00016 0.00000 0.00026 0.00030 1.09578 D13 3.13662 0.00170 0.00000 0.00636 0.00627 -3.14030 D14 1.07071 0.00159 0.00000 0.00966 0.00960 1.08031 D15 -1.06711 -0.00104 0.00000 -0.00429 -0.00425 -1.07137 D16 -1.33030 0.00013 0.00000 0.00652 0.00654 -1.32375 D17 1.82698 0.00064 0.00000 0.00389 0.00390 1.83088 D18 0.51445 -0.00035 0.00000 0.00610 0.00600 0.52045 D19 -2.61146 0.00016 0.00000 0.00347 0.00335 -2.60810 D20 2.62618 0.00206 0.00000 0.01919 0.01911 2.64529 D21 -0.49973 0.00256 0.00000 0.01657 0.01647 -0.48326 D22 -0.09931 -0.00094 0.00000 0.00940 0.00935 -0.08996 D23 2.97729 -0.00366 0.00000 -0.01545 -0.01549 2.96180 D24 -3.13461 -0.00140 0.00000 0.00182 0.00175 -3.13286 D25 -0.05802 -0.00412 0.00000 -0.02303 -0.02309 -0.08110 D26 0.68537 0.00302 0.00000 -0.00002 0.00011 0.68548 D27 -0.90100 -0.00264 0.00000 -0.03561 -0.03556 -0.93656 D28 -2.45283 -0.02714 0.00000 -0.17584 -0.17597 -2.62879 D29 -2.39753 0.00545 0.00000 0.02231 0.02239 -2.37514 D30 2.29928 -0.00020 0.00000 -0.01327 -0.01328 2.28600 D31 0.74746 -0.02471 0.00000 -0.15350 -0.15369 0.59377 D32 -0.90185 -0.00366 0.00000 -0.00800 -0.00814 -0.90999 D33 1.17332 -0.00567 0.00000 -0.01961 -0.01981 1.15351 D34 -2.98692 0.00077 0.00000 0.00867 0.00848 -2.97844 D35 0.95359 0.00048 0.00000 -0.00109 -0.00087 0.95272 D36 3.02876 -0.00153 0.00000 -0.01270 -0.01254 3.01622 D37 -1.13148 0.00491 0.00000 0.01558 0.01575 -1.11574 D38 0.85804 0.00409 0.00000 0.03656 0.03657 0.89460 D39 -2.35437 0.00114 0.00000 0.01765 0.01750 -2.33687 D40 -0.74692 -0.00226 0.00000 0.00303 0.00283 -0.74410 D41 2.32386 -0.00520 0.00000 -0.01588 -0.01624 2.30761 D42 2.39056 0.03062 0.00000 0.18854 0.18902 2.57959 D43 -0.82184 0.02767 0.00000 0.16963 0.16995 -0.65189 D44 0.15317 0.00087 0.00000 -0.00878 -0.00863 0.14454 D45 -3.01028 0.00046 0.00000 -0.00458 -0.00451 -3.01479 D46 -2.89475 0.00368 0.00000 0.01462 0.01453 -2.88022 D47 0.22498 0.00328 0.00000 0.01882 0.01866 0.24364 D48 0.06426 0.00316 0.00000 0.02404 0.02409 0.08835 D49 -3.02888 0.00321 0.00000 0.02438 0.02443 -3.00445 D50 3.11025 -0.00012 0.00000 -0.00114 -0.00119 3.10906 D51 0.01711 -0.00007 0.00000 -0.00080 -0.00085 0.01626 D52 -0.00687 0.00046 0.00000 0.00761 0.00758 0.00071 D53 -3.09549 0.00038 0.00000 0.00683 0.00680 -3.08868 D54 -3.12505 0.00096 0.00000 0.00322 0.00325 -3.12180 D55 0.06953 0.00087 0.00000 0.00244 0.00247 0.07200 D56 2.99897 0.00181 0.00000 0.01085 0.01085 3.00982 D57 -0.08789 0.00161 0.00000 0.00987 0.00987 -0.07802 D58 3.14159 -0.00074 0.00000 -0.00639 -0.00608 3.13551 D59 -1.04954 -0.00147 0.00000 -0.00079 -0.00108 -1.05062 D60 0.96992 0.00252 0.00000 0.00931 0.00929 0.97922 D61 0.85526 0.00375 0.00000 0.01836 0.01835 0.87362 D62 2.93493 0.00351 0.00000 0.01727 0.01724 2.95218 D63 -1.25247 0.00301 0.00000 0.01498 0.01495 -1.23752 D64 -1.16832 -0.00048 0.00000 -0.00256 -0.00254 -1.17087 D65 0.91134 -0.00072 0.00000 -0.00366 -0.00365 0.90769 D66 3.00713 -0.00122 0.00000 -0.00595 -0.00595 3.00118 D67 3.01253 -0.00117 0.00000 -0.00277 -0.00274 3.00979 D68 -1.19098 -0.00142 0.00000 -0.00386 -0.00385 -1.19483 D69 0.90480 -0.00192 0.00000 -0.00615 -0.00615 0.89866 D70 3.06413 0.00032 0.00000 0.00189 0.00189 3.06602 D71 -0.02853 0.00036 0.00000 0.00223 0.00223 -0.02630 D72 3.07309 0.00050 0.00000 0.00305 0.00305 3.07614 D73 -1.09614 0.00132 0.00000 0.00520 0.00518 -1.09096 D74 0.95497 -0.00073 0.00000 -0.00065 -0.00064 0.95433 D75 3.05920 0.00003 0.00000 0.00062 0.00062 3.05982 D76 -1.13406 0.00015 0.00000 0.00119 0.00118 -1.13287 D77 0.96880 0.00010 0.00000 0.00095 0.00095 0.96976 D78 0.97119 0.00027 0.00000 0.00191 0.00191 0.97310 D79 3.06112 0.00040 0.00000 0.00247 0.00247 3.06359 D80 -1.11921 0.00035 0.00000 0.00224 0.00224 -1.11697 D81 -1.13066 0.00001 0.00000 0.00048 0.00048 -1.13018 D82 0.95926 0.00014 0.00000 0.00104 0.00104 0.96031 D83 3.06212 0.00009 0.00000 0.00081 0.00081 3.06293 Item Value Threshold Converged? Maximum Force 0.030617 0.000450 NO RMS Force 0.007479 0.000300 NO Maximum Displacement 0.241872 0.001800 NO RMS Displacement 0.044689 0.001200 NO Predicted change in Energy=-3.657341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000030 0.001707 -0.004268 2 6 0 -0.003815 -0.008658 1.525033 3 6 0 1.276014 -0.029309 1.879308 4 6 0 2.241464 -0.171008 0.572269 5 6 0 1.343250 0.801247 -0.306722 6 1 0 1.333134 1.835401 0.047961 7 1 0 1.618537 0.829026 -1.367734 8 6 0 1.716415 -1.498034 -0.259967 9 6 0 0.381494 -1.409891 -0.464431 10 6 0 -0.734772 -2.256012 -0.998451 11 8 0 -1.883058 -1.825470 -1.057019 12 8 0 -0.392553 -3.505582 -1.335363 13 6 0 -1.480368 -4.383219 -1.689734 14 6 0 -0.963519 -5.763119 -2.058501 15 1 0 -0.280648 -6.135118 -1.290236 16 1 0 -1.806015 -6.455855 -2.133369 17 1 0 -0.439121 -5.749186 -3.015339 18 1 0 -2.122465 -4.432899 -0.806688 19 1 0 -2.057133 -3.940211 -2.503741 20 6 0 2.807563 -2.423594 -0.705829 21 8 0 3.980339 -2.254283 -0.391023 22 8 0 2.399833 -3.410047 -1.520882 23 6 0 3.442797 -4.257606 -2.043489 24 6 0 2.776403 -5.353330 -2.855730 25 1 0 3.539742 -5.969839 -3.338371 26 1 0 2.165061 -5.997485 -2.219403 27 1 0 2.134309 -4.928548 -3.630936 28 1 0 4.118468 -3.654946 -2.655846 29 1 0 4.025906 -4.663633 -1.214571 30 1 0 3.044096 -0.698979 1.109160 31 1 0 1.709992 0.109087 2.863395 32 1 0 -0.886968 0.082177 2.144966 33 1 0 -0.862337 0.443145 -0.496769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529341 0.000000 3 C 2.275292 1.328119 0.000000 4 C 2.320829 2.444462 1.631111 0.000000 5 C 1.592162 2.413681 2.339459 1.588928 0.000000 6 H 2.267670 2.714724 2.614238 2.263987 1.093333 7 H 2.272237 3.420795 3.375994 2.269739 1.096495 8 C 2.293596 2.891999 2.632034 1.652057 2.329836 9 C 1.532930 2.463714 2.863440 2.463547 2.416398 10 C 2.574029 3.457292 4.157278 3.958836 3.760784 11 O 2.827169 3.674147 4.672039 4.733234 4.227488 12 O 3.771871 4.534475 5.020229 4.657949 4.756037 13 C 4.925439 5.625986 6.268352 6.058994 6.063351 14 C 6.195282 6.846647 7.307423 6.961650 7.175013 15 H 6.276393 6.748028 7.053375 6.737995 7.191488 16 H 7.035267 7.628774 8.179302 7.949960 8.119116 17 H 6.506318 7.331994 7.721156 7.153499 7.309010 18 H 4.981425 5.431345 6.177041 6.253728 6.297414 19 H 5.100784 5.992015 6.753972 6.492046 6.234654 20 C 3.775780 4.325796 3.842028 2.651066 3.564141 21 O 4.591506 4.958587 4.173522 2.879524 4.037030 22 O 4.438382 5.159900 4.924799 3.859759 4.508387 23 C 5.844041 6.532001 6.161313 4.998568 5.745994 24 C 6.671994 7.448907 7.281274 6.236490 6.813970 25 H 7.700984 8.470252 8.224265 7.113724 7.737123 26 H 6.751628 7.388564 7.294448 6.461200 7.110308 27 H 6.481920 7.440491 7.423072 6.349221 6.671336 28 H 6.112569 6.911467 6.464704 5.107024 5.751336 29 H 6.279961 6.738908 6.213771 5.153709 6.155140 30 H 3.316175 3.152658 2.041494 1.100556 2.673626 31 H 3.340507 2.177661 1.084397 2.368581 3.265460 32 H 2.326466 1.082833 2.182085 3.510636 3.391416 33 H 1.086785 2.242514 3.231331 3.339701 2.242536 6 7 8 9 10 6 H 0.000000 7 H 1.760237 0.000000 8 C 3.369498 2.579135 0.000000 9 C 3.420539 2.712744 1.353362 0.000000 10 C 4.702220 3.897678 2.669870 1.499049 0.000000 11 O 4.996684 4.405005 3.701178 2.377407 1.227745 12 O 5.780803 4.778531 3.103945 2.397830 1.338674 13 C 7.043196 6.072429 4.537394 3.715989 2.357710 14 C 8.212752 7.113407 5.348619 4.827081 3.670944 15 H 8.241616 7.218879 5.152888 4.842329 3.916482 16 H 9.130027 8.085991 6.363736 5.747374 4.480434 17 H 8.369627 7.086709 5.505516 5.100002 4.044442 18 H 7.208549 6.480565 4.863058 3.940245 2.588687 19 H 7.166783 6.127535 5.023784 4.063029 2.617453 20 C 4.569593 3.525825 1.498686 2.640393 3.558349 21 O 4.891413 4.004855 2.390489 3.697306 4.754076 22 O 5.577978 4.313191 2.390138 3.031567 3.380899 23 C 6.778611 5.445952 3.711682 4.469281 4.748744 24 C 7.886209 6.463460 4.767061 5.196596 5.036985 25 H 8.789660 7.334781 5.726965 6.247174 6.126925 26 H 8.196777 6.901108 4.928056 5.225615 4.888597 27 H 7.741264 6.207879 4.827680 5.047778 4.722717 28 H 6.724028 5.292909 4.020244 4.879297 5.315817 29 H 7.147199 5.999016 4.033117 4.942801 5.339233 30 H 3.236760 3.240682 2.067785 3.173489 4.598502 31 H 3.323981 4.292916 3.512587 3.891867 5.146301 32 H 3.521374 4.378858 3.880512 3.262548 3.920633 33 H 2.656163 2.657484 3.236389 2.232018 2.748345 11 12 13 14 15 11 O 0.000000 12 O 2.263151 0.000000 13 C 2.665439 1.441931 0.000000 14 C 4.165764 2.438320 1.518962 0.000000 15 H 4.603821 2.632303 2.160573 1.093128 0.000000 16 H 4.754464 3.367314 2.144453 1.093293 1.772143 17 H 4.616873 2.803257 2.169629 1.091204 1.774835 18 H 2.630335 2.032734 1.092944 2.163256 2.554145 19 H 2.568157 2.079623 1.091568 2.171917 3.073452 20 C 4.741626 3.436242 4.816072 5.215669 4.863536 21 O 5.916659 4.645397 6.003194 6.287618 5.833135 22 O 4.590121 2.800172 4.003939 4.139821 3.829384 23 C 5.937435 3.972014 4.937456 4.656438 4.237509 24 C 6.114878 3.970891 4.518934 3.845845 3.522432 25 H 7.196327 5.054459 5.516962 4.686167 4.337920 26 H 5.928247 3.678655 4.021885 3.141469 2.619882 27 H 5.691518 3.698584 4.139027 3.572898 3.573053 28 H 6.474685 4.702690 5.728064 5.534239 5.231478 29 H 6.557122 4.569295 5.533848 5.178364 4.551637 30 H 5.498924 5.065893 6.471337 7.193092 6.809011 31 H 5.658813 5.925883 7.147740 8.115141 7.759212 32 H 3.857981 5.022862 5.915810 7.200172 7.129024 33 H 2.549974 4.064035 5.009881 6.400543 6.651428 16 17 18 19 20 16 H 0.000000 17 H 1.773598 0.000000 18 H 2.439790 3.073174 0.000000 19 H 2.555133 2.480340 1.768332 0.000000 20 C 6.291431 5.189832 5.324721 5.403506 0.000000 21 O 7.360086 6.215546 6.493332 6.614907 1.226039 22 O 5.228886 3.970470 4.691213 4.594739 1.342998 23 C 5.691257 4.270666 5.703731 5.528272 2.357213 24 C 4.768221 3.243729 5.389312 5.048155 3.634060 25 H 5.501396 3.998048 6.390007 6.011739 4.476853 26 H 3.998368 2.734398 4.777716 4.705331 3.934007 27 H 4.483473 2.770370 5.132463 4.451467 3.909516 28 H 6.574008 5.028588 6.555443 6.184056 2.652783 29 H 6.169891 4.935348 6.166205 6.260085 2.600183 30 H 8.196292 7.392489 6.656274 7.041389 2.514843 31 H 8.968189 8.573072 6.984759 7.706762 4.512039 32 H 7.867316 7.799622 5.533952 6.257744 5.296743 33 H 7.152985 6.698303 5.045768 4.966818 4.661552 21 22 23 24 25 21 O 0.000000 22 O 2.260613 0.000000 23 C 2.651961 1.441960 0.000000 24 C 4.138639 2.387462 1.518034 0.000000 25 H 4.763018 3.339939 2.148920 1.093486 0.000000 26 H 4.544202 2.690332 2.165810 1.092515 1.772738 27 H 4.588742 2.613174 2.163861 1.092552 1.773450 28 H 2.666525 2.074084 1.093028 2.173844 2.481833 29 H 2.546620 2.075914 1.091778 2.174935 2.540286 30 H 2.355011 3.831721 4.770953 6.120049 6.914345 31 H 4.618575 5.664103 6.793241 7.980202 8.874865 32 H 5.964978 6.036317 7.424536 8.244513 9.289222 33 H 5.544260 5.151470 6.559236 7.239078 8.281266 26 27 28 29 30 26 H 0.000000 27 H 1.770875 0.000000 28 H 3.081197 2.551421 0.000000 29 H 2.500319 3.080120 1.761616 0.000000 30 H 6.318719 6.417592 4.905842 4.699166 0.000000 31 H 7.958149 8.230076 7.101458 6.691197 2.347369 32 H 8.082381 8.221711 7.878341 7.612197 4.139608 33 H 7.322180 6.903476 6.801792 7.105586 4.375348 31 32 33 31 H 0.000000 32 H 2.694636 0.000000 33 H 4.244900 2.666395 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.430763 -0.992332 0.523538 2 6 0 3.185037 -1.010461 -0.806735 3 6 0 3.347129 0.265953 -1.135963 4 6 0 2.574397 1.243188 -0.083148 5 6 0 2.975974 0.355652 1.172124 6 1 0 4.049109 0.344827 1.381027 7 1 0 2.471183 0.640888 2.102784 8 6 0 1.007805 0.722590 -0.019429 9 6 0 0.978831 -0.610141 0.214188 10 6 0 -0.023661 -1.723501 0.265039 11 8 0 0.317346 -2.870107 0.541384 12 8 0 -1.273772 -1.381295 -0.069874 13 6 0 -2.213842 -2.467959 -0.190685 14 6 0 -3.592356 -1.951162 -0.564672 15 1 0 -3.529581 -1.276419 -1.422407 16 1 0 -4.232096 -2.794660 -0.837678 17 1 0 -4.056536 -1.417833 0.266486 18 1 0 -1.817760 -3.118384 -0.974644 19 1 0 -2.237651 -3.035995 0.741135 20 6 0 -0.014058 1.815520 -0.105214 21 8 0 0.292680 2.985731 -0.304436 22 8 0 -1.276661 1.412930 0.112499 23 6 0 -2.269355 2.458590 0.132592 24 6 0 -3.625884 1.797048 0.295747 25 1 0 -4.399109 2.563303 0.399134 26 1 0 -3.868000 1.178184 -0.571418 27 1 0 -3.646283 1.163278 1.185459 28 1 0 -2.051073 3.141451 0.957676 29 1 0 -2.206043 3.032924 -0.793751 30 1 0 2.386834 2.039451 -0.819361 31 1 0 3.959282 0.691083 -1.923650 32 1 0 3.570967 -1.899125 -1.290328 33 1 0 2.565348 -1.848960 1.178656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5962515 0.3952083 0.2565570 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1242.2627475008 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 7.75D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000752 0.000066 -0.003736 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.793701853 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.009390084 0.009752692 -0.001579878 2 6 0.003870127 0.013783745 -0.005691042 3 6 0.011071483 -0.007142880 -0.011312788 4 6 -0.081026890 -0.061611327 0.028628111 5 6 0.020119684 0.007037347 -0.000695841 6 1 -0.003014515 -0.000344830 0.004276861 7 1 -0.001833629 -0.004198988 -0.000684250 8 6 0.008654810 0.001302085 0.014511338 9 6 0.001535371 0.008146858 -0.012630295 10 6 -0.003949032 0.007539982 0.001914907 11 8 0.011916162 -0.005317939 0.000325826 12 8 0.007165988 -0.003710329 -0.002916365 13 6 -0.006472570 -0.000431942 0.005090820 14 6 0.003881536 0.005003593 0.001991080 15 1 0.000480298 -0.001017141 0.000614346 16 1 -0.001198091 -0.000188819 -0.000696521 17 1 0.001619806 -0.000526436 -0.001355995 18 1 -0.004605427 -0.001224681 -0.000934142 19 1 -0.001013477 0.001794346 -0.000569300 20 6 -0.000060646 0.002507677 0.007538733 21 8 -0.009992227 -0.001992813 -0.001575734 22 8 -0.000400879 0.001895647 -0.000038642 23 6 -0.000715652 -0.003075660 -0.001946750 24 6 0.000887928 0.000632907 0.000934802 25 1 0.000937215 -0.000925221 -0.000526630 26 1 -0.000554556 -0.000438631 0.000574783 27 1 -0.000390582 0.000758324 -0.001166648 28 1 0.000675054 0.001668184 -0.000466208 29 1 0.000926845 -0.000146767 0.001579203 30 1 0.038339924 0.042079502 -0.025843038 31 1 0.000050847 -0.006580860 0.002289068 32 1 -0.001000526 -0.000462760 -0.000169484 33 1 -0.005294460 -0.004564866 0.000529673 ------------------------------------------------------------------- Cartesian Forces: Max 0.081026890 RMS 0.013333971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026949693 RMS 0.005696609 Search for a local minimum. Step number 2 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.72D-02 DEPred=-3.66D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 5.0454D-01 1.4036D+00 Trust test= 1.02D+00 RLast= 4.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07954361 RMS(Int)= 0.02495884 Iteration 2 RMS(Cart)= 0.02492262 RMS(Int)= 0.00276878 Iteration 3 RMS(Cart)= 0.00190161 RMS(Int)= 0.00197081 Iteration 4 RMS(Cart)= 0.00000531 RMS(Int)= 0.00197081 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00197081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89004 -0.00413 -0.00829 0.00000 -0.00962 2.88042 R2 3.00875 -0.00643 -0.02721 0.00000 -0.02629 2.98247 R3 2.89682 -0.00232 -0.00041 0.00000 -0.00281 2.89400 R4 2.05373 0.00211 0.01247 0.00000 0.01247 2.06620 R5 2.50978 -0.00077 -0.00037 0.00000 -0.00091 2.50887 R6 2.04626 0.00068 0.00452 0.00000 0.00452 2.05078 R7 3.08235 -0.01582 -0.07218 0.00000 -0.07111 3.01124 R8 2.04921 0.00126 0.00857 0.00000 0.00857 2.05778 R9 3.00264 -0.00927 -0.04753 0.00000 -0.04589 2.95675 R10 3.12194 -0.01496 -0.06847 0.00000 -0.06688 3.05505 R11 2.07975 -0.00483 -0.01867 0.00000 -0.01867 2.06108 R12 2.06610 0.00109 0.00706 0.00000 0.00706 2.07316 R13 2.07207 0.00010 0.00026 0.00000 0.00026 2.07234 R14 2.55748 -0.00658 -0.04113 0.00000 -0.04253 2.51495 R15 2.83211 -0.00833 -0.04857 0.00000 -0.04857 2.78353 R16 2.83279 -0.00815 -0.04981 0.00000 -0.04981 2.78298 R17 2.32010 -0.01303 -0.03265 0.00000 -0.03265 2.28746 R18 2.52973 -0.00007 -0.00978 0.00000 -0.00978 2.51994 R19 2.72486 0.00242 0.00745 0.00000 0.00745 2.73231 R20 2.87042 -0.00148 -0.01018 0.00000 -0.01018 2.86025 R21 2.06536 0.00201 0.01222 0.00000 0.01222 2.07758 R22 2.06276 0.00169 0.00943 0.00000 0.00943 2.07220 R23 2.06571 0.00108 0.00697 0.00000 0.00697 2.07268 R24 2.06602 0.00109 0.00342 0.00000 0.00342 2.06944 R25 2.06208 0.00196 0.01183 0.00000 0.01183 2.07391 R26 2.31688 -0.01024 -0.02735 0.00000 -0.02735 2.28953 R27 2.53790 -0.00003 -0.00307 0.00000 -0.00307 2.53483 R28 2.72491 0.00254 0.00878 0.00000 0.00878 2.73369 R29 2.86867 -0.00030 0.00133 0.00000 0.00133 2.86999 R30 2.06552 0.00160 0.00858 0.00000 0.00858 2.07411 R31 2.06316 0.00175 0.00951 0.00000 0.00951 2.07267 R32 2.06639 0.00141 0.00791 0.00000 0.00791 2.07430 R33 2.06455 0.00090 0.00592 0.00000 0.00592 2.07048 R34 2.06462 0.00135 0.00709 0.00000 0.00709 2.07172 A1 1.76755 -0.00026 0.00282 0.00000 0.00283 1.77038 A2 1.86979 -0.00217 -0.02501 0.00000 -0.02532 1.84447 A3 2.04195 0.00033 0.00205 0.00000 0.00175 2.04370 A4 1.76753 -0.00048 0.00828 0.00000 0.00801 1.77554 A5 1.95991 0.00231 0.01869 0.00000 0.01911 1.97902 A6 2.02135 0.00012 -0.00469 0.00000 -0.00522 2.01613 A7 1.83840 -0.00055 0.00416 0.00000 0.00360 1.84200 A8 2.18215 -0.00071 -0.00885 0.00000 -0.00869 2.17346 A9 2.25819 0.00133 0.00617 0.00000 0.00638 2.26458 A10 1.93690 -0.00304 -0.03535 0.00000 -0.03417 1.90272 A11 2.24688 0.00031 0.01588 0.00000 0.01434 2.26122 A12 2.09602 0.00252 0.01621 0.00000 0.01488 2.11090 A13 1.62636 0.00500 0.04904 0.00000 0.04921 1.67556 A14 1.86015 0.00423 0.01013 0.00000 0.00497 1.86513 A15 1.65332 0.01655 0.23370 0.00000 0.22419 1.87751 A16 1.60397 0.00478 0.05388 0.00000 0.05164 1.65562 A17 1.66311 0.01279 0.20178 0.00000 0.18473 1.84784 A18 1.63539 -0.00317 -0.03315 0.00000 -0.03224 1.60315 A19 1.98839 -0.00095 -0.00829 0.00000 -0.00870 1.97969 A20 1.99144 -0.00128 -0.01352 0.00000 -0.01385 1.97759 A21 1.98728 0.00156 0.01235 0.00000 0.01070 1.99798 A22 1.99202 0.00058 0.00162 0.00000 0.00096 1.99297 A23 1.86739 0.00257 0.03331 0.00000 0.03334 1.90073 A24 1.91482 -0.00188 -0.02597 0.00000 -0.02368 1.89114 A25 1.99825 0.00274 0.03976 0.00000 0.03795 2.03620 A26 2.36517 -0.00111 -0.01747 0.00000 -0.01928 2.34589 A27 1.83390 0.00001 0.00857 0.00000 0.00729 1.84118 A28 2.02795 0.00248 0.02396 0.00000 0.02459 2.05255 A29 2.42122 -0.00248 -0.03243 0.00000 -0.03181 2.38941 A30 2.11241 -0.00050 0.00436 0.00000 0.00436 2.11677 A31 2.01104 0.00307 0.00187 0.00000 0.00187 2.01291 A32 2.15847 -0.00258 -0.00614 0.00000 -0.00614 2.15232 A33 2.02321 -0.00595 -0.03544 0.00000 -0.03544 1.98776 A34 1.93467 -0.01093 -0.08446 0.00000 -0.08428 1.85039 A35 1.84660 0.00696 0.07085 0.00000 0.07134 1.91794 A36 1.91226 0.00159 0.00337 0.00000 0.00232 1.91458 A37 1.93345 0.00144 0.00959 0.00000 0.01108 1.94454 A38 1.94705 0.00363 0.02019 0.00000 0.01919 1.96624 A39 1.88655 -0.00235 -0.01544 0.00000 -0.01608 1.87047 A40 1.92953 0.00084 0.01269 0.00000 0.01264 1.94217 A41 1.90713 -0.00097 -0.02070 0.00000 -0.02060 1.88653 A42 1.94422 0.00094 0.01164 0.00000 0.01158 1.95580 A43 1.89009 0.00006 0.00235 0.00000 0.00245 1.89254 A44 1.89696 -0.00079 -0.00751 0.00000 -0.00769 1.88927 A45 1.89481 -0.00012 0.00124 0.00000 0.00132 1.89613 A46 2.13503 -0.00232 -0.00349 0.00000 -0.00349 2.13154 A47 1.99669 0.00436 0.00712 0.00000 0.00712 2.00381 A48 2.15037 -0.00207 -0.00366 0.00000 -0.00366 2.14672 A49 2.01762 -0.00349 -0.01246 0.00000 -0.01246 2.00515 A50 1.87619 0.00219 0.01261 0.00000 0.01261 1.88880 A51 1.90295 -0.00123 -0.00951 0.00000 -0.00956 1.89339 A52 1.90681 -0.00118 -0.00874 0.00000 -0.00881 1.89800 A53 1.94936 -0.00009 0.00184 0.00000 0.00187 1.95122 A54 1.95224 0.00021 0.00401 0.00000 0.00402 1.95626 A55 1.87575 0.00000 -0.00095 0.00000 -0.00102 1.87473 A56 1.91418 0.00014 0.00297 0.00000 0.00298 1.91716 A57 1.93862 -0.00002 -0.00104 0.00000 -0.00104 1.93757 A58 1.93585 -0.00037 -0.00386 0.00000 -0.00386 1.93200 A59 1.89155 -0.00002 -0.00011 0.00000 -0.00011 1.89144 A60 1.89262 0.00001 -0.00013 0.00000 -0.00012 1.89249 A61 1.88982 0.00027 0.00224 0.00000 0.00223 1.89206 A62 3.27968 0.02155 0.28274 0.00000 0.27340 3.55308 A63 3.31427 0.02588 0.35215 0.00000 0.35545 3.66972 D1 -0.55028 -0.00073 -0.02163 0.00000 -0.02109 -0.57137 D2 2.49818 0.00013 -0.00616 0.00000 -0.00593 2.49224 D3 1.29391 -0.00199 -0.01889 0.00000 -0.01877 1.27514 D4 -1.94081 -0.00114 -0.00342 0.00000 -0.00362 -1.94443 D5 -2.68639 -0.00362 -0.04819 0.00000 -0.04828 -2.73466 D6 0.36207 -0.00277 -0.03272 0.00000 -0.03312 0.32895 D7 0.95094 -0.00053 -0.00166 0.00000 -0.00303 0.94791 D8 -1.11164 -0.00030 0.00501 0.00000 0.00423 -1.10741 D9 3.01987 -0.00200 -0.02270 0.00000 -0.02280 2.99707 D10 -0.97316 0.00198 0.02164 0.00000 0.02071 -0.95245 D11 -3.03574 0.00221 0.02830 0.00000 0.02796 -3.00777 D12 1.09578 0.00052 0.00059 0.00000 0.00094 1.09671 D13 -3.14030 0.00095 0.01254 0.00000 0.01158 -3.12872 D14 1.08031 0.00117 0.01920 0.00000 0.01884 1.09914 D15 -1.07137 -0.00052 -0.00851 0.00000 -0.00819 -1.07956 D16 -1.32375 0.00108 0.01309 0.00000 0.01254 -1.31122 D17 1.83088 0.00090 0.00780 0.00000 0.00747 1.83835 D18 0.52045 -0.00003 0.01200 0.00000 0.01107 0.53153 D19 -2.60810 -0.00021 0.00671 0.00000 0.00600 -2.60210 D20 2.64529 0.00255 0.03822 0.00000 0.03746 2.68275 D21 -0.48326 0.00237 0.03293 0.00000 0.03239 -0.45087 D22 -0.08996 -0.00006 0.01869 0.00000 0.01874 -0.07122 D23 2.96180 -0.00283 -0.03098 0.00000 -0.03150 2.93029 D24 -3.13286 -0.00081 0.00350 0.00000 0.00362 -3.12924 D25 -0.08110 -0.00357 -0.04617 0.00000 -0.04662 -0.12773 D26 0.68548 0.00193 0.00021 0.00000 0.00011 0.68559 D27 -0.93656 -0.00488 -0.07112 0.00000 -0.06983 -1.00639 D28 -2.62879 -0.02395 -0.35194 0.00000 -0.35534 -2.98413 D29 -2.37514 0.00452 0.04477 0.00000 0.04498 -2.33016 D30 2.28600 -0.00229 -0.02656 0.00000 -0.02496 2.26104 D31 0.59377 -0.02136 -0.30738 0.00000 -0.31047 0.28330 D32 -0.90999 -0.00299 -0.01628 0.00000 -0.01571 -0.92570 D33 1.15351 -0.00528 -0.03962 0.00000 -0.03962 1.11390 D34 -2.97844 0.00001 0.01696 0.00000 0.01685 -2.96159 D35 0.95272 0.00184 -0.00175 0.00000 -0.00115 0.95157 D36 3.01622 -0.00046 -0.02508 0.00000 -0.02506 2.99116 D37 -1.11574 0.00484 0.03149 0.00000 0.03141 -1.08433 D38 0.89460 0.00505 0.07314 0.00000 0.07208 0.96668 D39 -2.33687 0.00270 0.03500 0.00000 0.03265 -2.30421 D40 -0.74410 -0.00184 0.00565 0.00000 0.00412 -0.73998 D41 2.30761 -0.00419 -0.03249 0.00000 -0.03530 2.27231 D42 2.57959 0.02695 0.37804 0.00000 0.38496 2.96455 D43 -0.65189 0.02460 0.33991 0.00000 0.34554 -0.30635 D44 0.14454 0.00037 -0.01727 0.00000 -0.01599 0.12855 D45 -3.01479 0.00069 -0.00901 0.00000 -0.00860 -3.02339 D46 -2.88022 0.00315 0.02906 0.00000 0.02918 -2.85104 D47 0.24364 0.00347 0.03731 0.00000 0.03658 0.28022 D48 0.08835 0.00299 0.04818 0.00000 0.04854 0.13689 D49 -3.00445 0.00355 0.04886 0.00000 0.04922 -2.95523 D50 3.10906 -0.00012 -0.00238 0.00000 -0.00274 3.10632 D51 0.01626 0.00044 -0.00170 0.00000 -0.00206 0.01419 D52 0.00071 0.00103 0.01516 0.00000 0.01475 0.01546 D53 -3.08868 0.00150 0.01361 0.00000 0.01319 -3.07549 D54 -3.12180 0.00071 0.00650 0.00000 0.00691 -3.11489 D55 0.07200 0.00118 0.00494 0.00000 0.00535 0.07735 D56 3.00982 0.00124 0.02170 0.00000 0.02170 3.03152 D57 -0.07802 0.00165 0.01973 0.00000 0.01974 -0.05828 D58 3.13551 -0.00025 -0.01217 0.00000 -0.01027 3.12524 D59 -1.05062 -0.00030 -0.00216 0.00000 -0.00388 -1.05450 D60 0.97922 0.00147 0.01859 0.00000 0.01842 0.99764 D61 0.87362 0.00241 0.03670 0.00000 0.03664 0.91026 D62 2.95218 0.00240 0.03449 0.00000 0.03435 2.98653 D63 -1.23752 0.00220 0.02989 0.00000 0.02969 -1.20783 D64 -1.17087 -0.00031 -0.00509 0.00000 -0.00497 -1.17584 D65 0.90769 -0.00032 -0.00730 0.00000 -0.00727 0.90043 D66 3.00118 -0.00052 -0.01190 0.00000 -0.01192 2.98926 D67 3.00979 -0.00075 -0.00548 0.00000 -0.00532 3.00448 D68 -1.19483 -0.00077 -0.00770 0.00000 -0.00761 -1.20244 D69 0.89866 -0.00097 -0.01229 0.00000 -0.01227 0.88639 D70 3.06602 -0.00017 0.00378 0.00000 0.00378 3.06980 D71 -0.02630 0.00040 0.00446 0.00000 0.00446 -0.02184 D72 3.07614 0.00055 0.00610 0.00000 0.00610 3.08224 D73 -1.09096 0.00103 0.01036 0.00000 0.01026 -1.08070 D74 0.95433 -0.00034 -0.00127 0.00000 -0.00118 0.95316 D75 3.05982 0.00000 0.00124 0.00000 0.00123 3.06105 D76 -1.13287 0.00005 0.00237 0.00000 0.00236 -1.13051 D77 0.96976 0.00013 0.00191 0.00000 0.00190 0.97166 D78 0.97310 0.00017 0.00381 0.00000 0.00380 0.97690 D79 3.06359 0.00022 0.00494 0.00000 0.00493 3.06852 D80 -1.11697 0.00030 0.00448 0.00000 0.00447 -1.11249 D81 -1.13018 0.00009 0.00096 0.00000 0.00097 -1.12921 D82 0.96031 0.00014 0.00209 0.00000 0.00210 0.96241 D83 3.06293 0.00022 0.00162 0.00000 0.00164 3.06458 Item Value Threshold Converged? Maximum Force 0.026950 0.000450 NO RMS Force 0.005697 0.000300 NO Maximum Displacement 0.511820 0.001800 NO RMS Displacement 0.090115 0.001200 NO Predicted change in Energy=-5.291373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007240 0.001679 -0.010151 2 6 0 -0.005962 -0.031110 1.513692 3 6 0 1.268766 -0.095614 1.879110 4 6 0 2.177273 -0.214666 0.575415 5 6 0 1.346875 0.786103 -0.294650 6 1 0 1.337459 1.816424 0.082064 7 1 0 1.625822 0.798091 -1.355144 8 6 0 1.683426 -1.531593 -0.221716 9 6 0 0.377549 -1.417265 -0.451489 10 6 0 -0.696815 -2.264797 -0.995774 11 8 0 -1.828931 -1.850868 -1.106283 12 8 0 -0.342028 -3.515606 -1.292116 13 6 0 -1.447441 -4.359925 -1.686762 14 6 0 -0.847633 -5.713548 -2.001163 15 1 0 -0.222890 -6.073728 -1.174743 16 1 0 -1.668507 -6.423073 -2.149444 17 1 0 -0.234474 -5.691371 -2.911093 18 1 0 -2.178881 -4.425244 -0.868577 19 1 0 -1.962737 -3.916134 -2.546973 20 6 0 2.731406 -2.463911 -0.671374 21 8 0 3.890503 -2.337874 -0.341974 22 8 0 2.311369 -3.418405 -1.515055 23 6 0 3.354892 -4.277423 -2.030633 24 6 0 2.707131 -5.345632 -2.894285 25 1 0 3.481858 -5.963662 -3.366213 26 1 0 2.062563 -5.998045 -2.294837 27 1 0 2.099046 -4.889175 -3.684073 28 1 0 4.060379 -3.662327 -2.603874 29 1 0 3.906189 -4.708300 -1.185999 30 1 0 3.195733 -0.428135 0.902137 31 1 0 1.715892 0.039317 2.862798 32 1 0 -0.898617 0.064837 2.123340 33 1 0 -0.864380 0.436910 -0.506479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524253 0.000000 3 C 2.273812 1.327638 0.000000 4 C 2.258038 2.383395 1.593480 0.000000 5 C 1.578253 2.401688 2.347074 1.564644 0.000000 6 H 2.251951 2.695870 2.624877 2.252556 1.097071 7 H 2.250131 3.403015 3.374403 2.248740 1.096633 8 C 2.281509 2.849056 2.578265 1.616663 2.343139 9 C 1.531441 2.435250 2.823601 2.395784 2.412265 10 C 2.569837 3.429877 4.102905 3.864202 3.738480 11 O 2.829304 3.674099 4.646419 4.642729 4.206911 12 O 3.759883 4.486336 4.934337 4.553104 4.727793 13 C 4.893946 5.573097 6.186887 5.953080 6.018951 14 C 6.112182 6.734443 7.148207 6.784285 7.069195 15 H 6.190300 6.617249 6.876693 6.569052 7.091968 16 H 6.975826 7.552471 8.055654 7.794818 8.031501 17 H 6.394115 7.188150 7.517864 6.925789 7.162688 18 H 5.011354 5.450248 6.179139 6.228174 6.318108 19 H 5.066117 5.950747 6.680509 6.371017 6.175559 20 C 3.733288 4.264531 3.775331 2.630713 3.552667 21 O 4.545695 4.893576 4.102980 2.878328 4.028835 22 O 4.389843 5.100696 4.862954 3.827792 4.483026 23 C 5.796537 6.472152 6.093073 4.968327 5.717085 24 C 6.648412 7.418576 7.239950 6.216621 6.797541 25 H 7.676030 8.436441 8.175891 7.091497 7.716993 26 H 6.740982 7.374822 7.272595 6.457474 7.108981 27 H 6.464813 7.419475 7.390304 6.324586 6.653024 28 H 6.048163 6.831926 6.372730 5.053744 5.699486 29 H 6.226422 6.668536 6.134148 5.126839 6.126423 30 H 3.344174 3.283668 2.185920 1.090678 2.514945 31 H 3.342865 2.188567 1.088931 2.347233 3.265477 32 H 2.318695 1.085224 2.186994 3.454749 3.377741 33 H 1.093384 2.244329 3.244215 3.293432 2.248657 6 7 8 9 10 6 H 0.000000 7 H 1.784860 0.000000 8 C 3.379526 2.591411 0.000000 9 C 3.415092 2.698626 1.330857 0.000000 10 C 4.685763 3.860710 2.608122 1.472690 0.000000 11 O 4.988709 4.360532 3.636075 2.342076 1.210469 12 O 5.756700 4.741771 3.030598 2.372231 1.333497 13 C 7.002264 6.013322 4.466335 3.676375 2.330335 14 C 8.112641 6.995483 5.202061 4.728701 3.595475 15 H 8.140562 7.118440 5.017299 4.750397 3.842472 16 H 9.050125 7.976762 6.235236 5.668113 4.423392 17 H 8.233890 6.927828 5.311764 4.969125 3.952671 18 H 7.226810 6.480413 4.869195 3.969539 2.623019 19 H 7.117960 6.043355 4.938356 4.014018 2.595321 20 C 4.564212 3.511484 1.472981 2.585432 3.449287 21 O 4.894490 3.998696 2.352815 3.633229 4.634250 22 O 5.559022 4.274855 2.372150 2.979159 3.263377 23 C 6.757847 5.404333 3.688572 4.420268 4.640897 24 C 7.875893 6.425225 4.768384 5.179408 4.968172 25 H 8.776036 7.294558 5.724112 6.229131 6.063159 26 H 8.200083 6.874680 4.938701 5.217350 4.820671 27 H 7.728445 6.163834 4.840869 5.046514 4.683070 28 H 6.681712 5.232755 3.983040 4.820404 5.212482 29 H 7.125895 5.962301 3.995246 4.880750 5.214839 30 H 3.027168 3.010576 2.183515 3.279152 4.703969 31 H 3.321716 4.286594 3.461653 3.859701 5.100851 32 H 3.497842 4.360081 3.835990 3.233415 3.898306 33 H 2.664121 2.655521 3.232245 2.232348 2.750765 11 12 13 14 15 11 O 0.000000 12 O 2.239814 0.000000 13 C 2.603432 1.445876 0.000000 14 C 4.084612 2.364177 1.513577 0.000000 15 H 4.518474 2.563583 2.167674 1.096816 0.000000 16 H 4.692438 3.308764 2.125917 1.095101 1.778172 17 H 4.533111 2.714149 2.177848 1.097464 1.777988 18 H 2.608904 2.093049 1.099408 2.171336 2.576264 19 H 2.521670 2.088489 1.096560 2.184505 3.092781 20 C 4.621866 3.307171 4.699855 5.013781 4.691697 21 O 5.790791 4.494902 5.864366 6.049630 5.618728 22 O 4.445936 2.664519 3.878735 3.934879 3.686329 23 C 5.797811 3.846166 4.815336 4.441232 4.093872 24 C 5.998849 3.900425 4.437364 3.683664 3.474474 25 H 7.087090 4.991690 5.448901 4.546473 4.305788 26 H 5.809945 3.598612 3.920882 2.938780 2.546298 27 H 5.595115 3.683340 4.104500 3.492090 3.618189 28 H 6.340988 4.596023 5.627061 5.353443 5.118951 29 H 6.408032 4.413744 5.388273 4.926849 4.349002 30 H 5.595102 5.182950 6.612142 7.260410 6.919041 31 H 5.647315 5.842587 7.075203 7.957716 7.578254 32 H 3.868575 4.979428 5.864862 7.099568 7.001139 33 H 2.554222 4.063552 4.974198 6.329494 6.576206 16 17 18 19 20 16 H 0.000000 17 H 1.780996 0.000000 18 H 2.427431 3.091224 0.000000 19 H 2.555257 2.504185 1.767180 0.000000 20 C 6.100729 4.922325 5.291185 5.259449 0.000000 21 O 7.131507 5.904384 6.439863 6.450840 1.211567 22 O 5.026917 3.687358 4.646934 4.424994 1.341375 23 C 5.463742 3.957021 5.656401 5.354841 2.350562 24 C 4.567481 2.961902 5.368772 4.896096 3.639537 25 H 5.312048 3.753985 6.375648 5.874278 4.480356 26 H 3.758015 2.397958 4.743181 4.538829 3.946274 27 H 4.347687 2.585795 5.142267 4.328728 3.918946 28 H 6.375607 4.759955 6.520863 6.028730 2.633804 29 H 5.911507 4.592110 6.099914 6.076518 2.585002 30 H 8.301340 7.349061 6.928115 7.118448 2.614559 31 H 8.850944 8.365556 7.001766 7.644837 4.448348 32 H 7.806561 7.675971 5.545401 6.228347 5.232788 33 H 7.099670 6.613227 5.049710 4.931429 4.622946 21 22 23 24 25 21 O 0.000000 22 O 2.244400 0.000000 23 C 2.626842 1.446608 0.000000 24 C 4.118406 2.402729 1.518736 0.000000 25 H 4.739130 3.357852 2.154831 1.097671 0.000000 26 H 4.533419 2.706382 2.168054 1.095650 1.778603 27 H 4.570348 2.629236 2.164545 1.096306 1.779811 28 H 2.626637 2.074623 1.097570 2.179250 2.492387 29 H 2.516256 2.077393 1.096809 2.182240 2.551338 30 H 2.382775 3.945457 4.841847 6.231638 6.995909 31 H 4.544286 5.610350 6.728019 7.945076 8.829212 32 H 5.898005 5.972847 7.362273 8.212865 9.255623 33 H 5.507758 5.095690 6.507706 7.203825 8.248345 26 27 28 29 30 26 H 0.000000 27 H 1.777892 0.000000 28 H 3.089069 2.553197 0.000000 29 H 2.508370 3.088504 1.768672 0.000000 30 H 6.521396 6.491296 4.847651 4.815067 0.000000 31 H 7.948026 8.203558 7.005947 6.612869 2.500527 32 H 8.065198 8.200870 7.799355 7.537953 4.300937 33 H 7.292041 6.873585 6.742111 7.049345 4.383722 31 32 33 31 H 0.000000 32 H 2.717187 0.000000 33 H 4.262383 2.656230 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.446780 -0.950218 0.538981 2 6 0 3.181527 -0.958606 -0.796467 3 6 0 3.296669 0.316712 -1.147079 4 6 0 2.532299 1.219746 -0.079629 5 6 0 2.970690 0.395409 1.175916 6 1 0 4.051212 0.396459 1.365745 7 1 0 2.447442 0.670898 2.099453 8 6 0 0.997929 0.711487 -0.048262 9 6 0 0.994126 -0.594079 0.209932 10 6 0 -0.001887 -1.677789 0.258382 11 8 0 0.311715 -2.806526 0.563082 12 8 0 -1.236262 -1.335184 -0.111964 13 6 0 -2.154275 -2.449410 -0.191384 14 6 0 -3.488990 -1.862774 -0.597964 15 1 0 -3.392830 -1.238507 -1.494652 16 1 0 -4.169650 -2.690446 -0.823593 17 1 0 -3.931175 -1.252494 0.199819 18 1 0 -1.794256 -3.178659 -0.931168 19 1 0 -2.196014 -2.963601 0.776247 20 6 0 -0.044061 1.749585 -0.127511 21 8 0 0.219060 2.910858 -0.351355 22 8 0 -1.288724 1.318214 0.125513 23 6 0 -2.300233 2.352289 0.140033 24 6 0 -3.651180 1.692122 0.353763 25 1 0 -4.429715 2.459712 0.451590 26 1 0 -3.909670 1.043764 -0.490786 27 1 0 -3.645821 1.085495 1.266923 28 1 0 -2.061495 3.061317 0.943117 29 1 0 -2.255455 2.902543 -0.807704 30 1 0 2.501537 2.237347 -0.470932 31 1 0 3.901796 0.768319 -1.931708 32 1 0 3.578232 -1.848321 -1.274737 33 1 0 2.583184 -1.819574 1.187905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6276893 0.4000157 0.2649215 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1256.8186132023 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.47D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001096 0.000099 -0.006341 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.841033880 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.005485442 0.010130376 -0.005480206 2 6 -0.001082139 0.014375201 0.000010424 3 6 0.019325143 -0.002277931 -0.004750723 4 6 -0.041744215 -0.039024655 0.018044827 5 6 0.010536394 -0.001059338 0.001547373 6 1 -0.001560964 -0.002523320 0.001472763 7 1 -0.001040967 -0.001364140 -0.000243427 8 6 0.025321307 0.008919060 0.016866787 9 6 -0.009467703 0.015375827 -0.013490145 10 6 0.010204088 0.000362237 0.001929673 11 8 -0.016387958 0.006133856 -0.001895742 12 8 -0.006375660 -0.004823778 0.000446576 13 6 0.003224075 -0.003863257 -0.000432777 14 6 -0.003492866 -0.004566524 -0.002928348 15 1 -0.001916544 0.001123573 -0.000388151 16 1 0.001286467 -0.002720645 -0.001309219 17 1 -0.002117814 0.000733480 0.002377469 18 1 0.003174864 0.002220730 -0.000564356 19 1 0.001541510 -0.000449058 0.001060781 20 6 -0.008759618 -0.005472286 0.002458597 21 8 0.015164018 0.001649634 0.004725731 22 8 0.001789772 -0.003456549 -0.004262261 23 6 0.002036862 -0.000513419 0.000044040 24 6 -0.000196593 0.000203424 0.000541343 25 1 -0.000728601 0.001015525 0.000817040 26 1 0.001230398 0.000887067 -0.001085554 27 1 0.000881614 -0.000634491 0.000390521 28 1 -0.000751546 -0.000808277 0.000857386 29 1 -0.000494687 0.000456801 -0.001553314 30 1 0.009458879 0.025016502 -0.017791567 31 1 -0.002831519 -0.008152603 -0.000400094 32 1 0.001230987 -0.000549507 -0.000211730 33 1 -0.001971541 -0.006343513 0.003196281 ------------------------------------------------------------------- Cartesian Forces: Max 0.041744215 RMS 0.009089681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026621839 RMS 0.005419851 Search for a local minimum. Step number 3 out of a maximum of 190 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 --- 0.00480 0.00532 0.00599 0.00612 0.00939 Eigenvalues --- 0.01034 0.01062 0.01163 0.01167 0.01229 Eigenvalues --- 0.01252 0.01479 0.01557 0.01883 0.01997 Eigenvalues --- 0.02433 0.02469 0.03444 0.04298 0.04739 Eigenvalues --- 0.05271 0.05457 0.05467 0.05498 0.05656 Eigenvalues --- 0.05664 0.05674 0.05780 0.05886 0.05893 Eigenvalues --- 0.06655 0.06876 0.08379 0.08999 0.11102 Eigenvalues --- 0.11346 0.11628 0.12900 0.13491 0.13659 Eigenvalues --- 0.15679 0.15908 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.17442 0.19879 Eigenvalues --- 0.20436 0.20605 0.21332 0.21926 0.22245 Eigenvalues --- 0.24511 0.24760 0.24984 0.24984 0.24999 Eigenvalues --- 0.25000 0.25000 0.27093 0.27566 0.27977 Eigenvalues --- 0.30224 0.30591 0.31164 0.32034 0.33016 Eigenvalues --- 0.34081 0.34531 0.34647 0.34652 0.34669 Eigenvalues --- 0.34711 0.34724 0.34733 0.34851 0.34895 Eigenvalues --- 0.34919 0.35059 0.35569 0.35749 0.35799 Eigenvalues --- 0.39557 0.39627 0.47994 0.54065 0.56381 Eigenvalues --- 0.57186 0.87921 0.89515 RFO step: Lambda=-3.47557102D-02 EMin= 4.79549685D-03 Quartic linear search produced a step of 0.49881. Iteration 1 RMS(Cart)= 0.33639200 RMS(Int)= 0.02287854 Iteration 2 RMS(Cart)= 0.03576102 RMS(Int)= 0.00297284 Iteration 3 RMS(Cart)= 0.00138592 RMS(Int)= 0.00267680 Iteration 4 RMS(Cart)= 0.00000587 RMS(Int)= 0.00267679 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00267679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88042 0.00114 -0.00480 0.02316 0.01629 2.89671 R2 2.98247 -0.00255 -0.01311 -0.01961 -0.03038 2.95208 R3 2.89400 0.00014 -0.00140 0.02018 0.01550 2.90951 R4 2.06620 -0.00241 0.00622 -0.01086 -0.00464 2.06155 R5 2.50887 0.00431 -0.00045 0.00977 0.00896 2.51783 R6 2.05078 -0.00118 0.00225 -0.00485 -0.00260 2.04817 R7 3.01124 -0.01255 -0.03547 -0.05855 -0.09215 2.91910 R8 2.05778 -0.00253 0.00427 -0.01015 -0.00587 2.05191 R9 2.95675 -0.00441 -0.02289 -0.01371 -0.03577 2.92098 R10 3.05505 -0.01501 -0.03336 -0.07061 -0.10161 2.95344 R11 2.06108 -0.00139 -0.00931 0.00105 -0.00826 2.05282 R12 2.07316 -0.00185 0.00352 -0.00782 -0.00430 2.06886 R13 2.07234 -0.00005 0.00013 -0.00025 -0.00012 2.07221 R14 2.51495 0.02662 -0.02121 0.07870 0.05539 2.57035 R15 2.78353 0.01056 -0.02423 0.05116 0.02693 2.81046 R16 2.78298 0.01192 -0.02485 0.05625 0.03140 2.81438 R17 2.28746 0.01760 -0.01628 0.03210 0.01581 2.30327 R18 2.51994 0.01071 -0.00488 0.02379 0.01891 2.53885 R19 2.73231 0.00369 0.00372 0.00837 0.01209 2.74440 R20 2.86025 0.00285 -0.00508 0.01317 0.00810 2.86834 R21 2.07758 -0.00266 0.00609 -0.01179 -0.00569 2.07189 R22 2.07220 -0.00174 0.00471 -0.00812 -0.00341 2.06879 R23 2.07268 -0.00176 0.00348 -0.00749 -0.00401 2.06867 R24 2.06944 0.00098 0.00170 0.00206 0.00376 2.07320 R25 2.07391 -0.00314 0.00590 -0.01319 -0.00729 2.06661 R26 2.28953 0.01596 -0.01364 0.02806 0.01442 2.30395 R27 2.53483 0.00353 -0.00153 0.00789 0.00636 2.54119 R28 2.73369 0.00106 0.00438 0.00043 0.00481 2.73850 R29 2.86999 -0.00191 0.00066 -0.00707 -0.00641 2.86359 R30 2.07411 -0.00138 0.00428 -0.00680 -0.00252 2.07158 R31 2.07267 -0.00163 0.00474 -0.00780 -0.00306 2.06961 R32 2.07430 -0.00144 0.00394 -0.00678 -0.00283 2.07146 R33 2.07048 -0.00185 0.00295 -0.00752 -0.00457 2.06591 R34 2.07172 -0.00103 0.00354 -0.00528 -0.00174 2.06998 A1 1.77038 -0.00355 0.00141 -0.02068 -0.01885 1.75152 A2 1.84447 0.00033 -0.01263 0.01636 0.00263 1.84710 A3 2.04370 0.00073 0.00087 -0.00435 -0.00302 2.04068 A4 1.77554 -0.00073 0.00400 -0.02132 -0.01754 1.75800 A5 1.97902 0.00414 0.00953 0.03486 0.04427 2.02329 A6 2.01613 -0.00143 -0.00260 -0.00868 -0.01127 2.00486 A7 1.84200 0.00025 0.00180 0.01238 0.01200 1.85401 A8 2.17346 0.00039 -0.00433 0.00126 -0.00290 2.17056 A9 2.26458 -0.00055 0.00318 -0.00950 -0.00616 2.25842 A10 1.90272 -0.00055 -0.01705 -0.01822 -0.03365 1.86907 A11 2.26122 -0.00248 0.00715 -0.00470 0.00106 2.26228 A12 2.11090 0.00276 0.00742 0.02280 0.02901 2.13991 A13 1.67556 0.00249 0.02454 0.03772 0.06234 1.73791 A14 1.86513 0.00624 0.00248 0.02216 0.01526 1.88038 A15 1.87751 0.00539 0.11183 0.04265 0.14194 2.01945 A16 1.65562 0.00448 0.02576 0.03244 0.05567 1.71129 A17 1.84784 0.00053 0.09215 0.02834 0.09610 1.94395 A18 1.60315 0.00206 -0.01608 -0.00194 -0.01671 1.58643 A19 1.97969 -0.00278 -0.00434 -0.01063 -0.01596 1.96373 A20 1.97759 -0.00023 -0.00691 0.00330 -0.00345 1.97414 A21 1.99798 -0.00127 0.00534 -0.00470 -0.00091 1.99707 A22 1.99297 0.00021 0.00048 0.00835 0.00854 2.00151 A23 1.90073 0.00175 0.01663 0.00431 0.02107 1.92180 A24 1.89114 -0.00413 -0.01181 -0.02715 -0.03582 1.85532 A25 2.03620 -0.01313 0.01893 -0.06245 -0.04455 1.99165 A26 2.34589 0.01710 -0.00962 0.08816 0.07568 2.42157 A27 1.84118 -0.00369 0.00363 -0.00010 0.00068 1.84186 A28 2.05255 -0.01081 0.01227 -0.06185 -0.04895 2.00359 A29 2.38941 0.01451 -0.01587 0.06252 0.04672 2.43614 A30 2.11677 -0.00599 0.00218 -0.02748 -0.02585 2.09092 A31 2.01291 0.01194 0.00093 0.04919 0.04958 2.06249 A32 2.15232 -0.00606 -0.00306 -0.02461 -0.02821 2.12411 A33 1.98776 0.00017 -0.01768 0.01095 -0.00673 1.98104 A34 1.85039 0.01254 -0.04204 0.08654 0.04451 1.89490 A35 1.91794 -0.00581 0.03558 -0.05509 -0.01965 1.89828 A36 1.91458 -0.00455 0.00116 -0.01992 -0.01921 1.89537 A37 1.94454 -0.00121 0.00553 -0.00444 0.00162 1.94616 A38 1.96624 -0.00281 0.00957 -0.01542 -0.00607 1.96017 A39 1.87047 0.00147 -0.00802 0.00549 -0.00293 1.86754 A40 1.94217 -0.00206 0.00631 -0.01721 -0.01095 1.93122 A41 1.88653 0.00495 -0.01028 0.03843 0.02822 1.91475 A42 1.95580 -0.00175 0.00578 -0.01541 -0.00969 1.94611 A43 1.89254 -0.00115 0.00122 -0.00557 -0.00426 1.88828 A44 1.88927 0.00149 -0.00383 0.00805 0.00405 1.89332 A45 1.89613 -0.00151 0.00066 -0.00816 -0.00743 1.88870 A46 2.13154 -0.00652 -0.00174 -0.02720 -0.02959 2.10195 A47 2.00381 0.01246 0.00355 0.04959 0.05249 2.05630 A48 2.14672 -0.00606 -0.00182 -0.02542 -0.02790 2.11881 A49 2.00515 -0.00669 -0.00622 -0.02485 -0.03107 1.97409 A50 1.88880 0.00166 0.00629 0.00518 0.01146 1.90025 A51 1.89339 -0.00054 -0.00477 0.00038 -0.00440 1.88900 A52 1.89800 -0.00032 -0.00440 0.00385 -0.00060 1.89740 A53 1.95122 -0.00061 0.00093 -0.00511 -0.00416 1.94707 A54 1.95626 -0.00027 0.00201 -0.00197 0.00002 1.95628 A55 1.87473 0.00004 -0.00051 -0.00208 -0.00262 1.87211 A56 1.91716 -0.00080 0.00149 -0.00692 -0.00543 1.91172 A57 1.93757 0.00032 -0.00052 0.00283 0.00230 1.93987 A58 1.93200 0.00045 -0.00192 0.00447 0.00254 1.93453 A59 1.89144 0.00008 -0.00006 -0.00047 -0.00052 1.89092 A60 1.89249 -0.00002 -0.00006 -0.00121 -0.00127 1.89123 A61 1.89206 -0.00003 0.00111 0.00122 0.00232 1.89438 A62 3.55308 0.00788 0.13637 0.08037 0.20428 3.75736 A63 3.66972 0.01250 0.17730 0.11236 0.29357 3.96329 D1 -0.57137 0.00012 -0.01052 -0.03579 -0.04560 -0.61696 D2 2.49224 0.00129 -0.00296 0.01517 0.01264 2.50488 D3 1.27514 -0.00180 -0.00936 -0.06125 -0.07021 1.20493 D4 -1.94443 -0.00064 -0.00180 -0.01029 -0.01198 -1.95641 D5 -2.73466 -0.00289 -0.02408 -0.06186 -0.08572 -2.82039 D6 0.32895 -0.00173 -0.01652 -0.01090 -0.02749 0.30146 D7 0.94791 -0.00163 -0.00151 -0.00738 -0.01028 0.93763 D8 -1.10741 -0.00051 0.00211 0.00169 0.00285 -1.10456 D9 2.99707 -0.00042 -0.01137 0.00185 -0.00989 2.98718 D10 -0.95245 -0.00075 0.01033 -0.01269 -0.00314 -0.95559 D11 -3.00777 0.00037 0.01395 -0.00362 0.00999 -2.99778 D12 1.09671 0.00046 0.00047 -0.00346 -0.00275 1.09397 D13 -3.12872 -0.00080 0.00578 -0.00704 -0.00177 -3.13049 D14 1.09914 0.00032 0.00940 0.00203 0.01136 1.11050 D15 -1.07956 0.00041 -0.00409 0.00219 -0.00138 -1.08094 D16 -1.31122 0.00369 0.00625 0.06181 0.06677 -1.24445 D17 1.83835 0.00195 0.00373 0.00424 0.01022 1.84857 D18 0.53153 -0.00029 0.00552 0.03685 0.04117 0.57270 D19 -2.60210 -0.00204 0.00300 -0.02072 -0.01538 -2.61747 D20 2.68275 0.00354 0.01869 0.06020 0.07736 2.76011 D21 -0.45087 0.00179 0.01616 0.00263 0.02081 -0.43006 D22 -0.07122 0.00143 0.00935 0.04936 0.05884 -0.01238 D23 2.93029 -0.00050 -0.01571 0.05011 0.03385 2.96415 D24 -3.12924 0.00012 0.00181 -0.00601 -0.00364 -3.13288 D25 -0.12773 -0.00181 -0.02326 -0.00526 -0.02862 -0.15635 D26 0.68559 -0.00151 0.00006 -0.04141 -0.04175 0.64384 D27 -1.00639 -0.00792 -0.03483 -0.09079 -0.12504 -1.13143 D28 -2.98413 -0.01401 -0.17725 -0.15377 -0.33531 2.96374 D29 -2.33016 0.00068 0.02244 -0.03987 -0.01676 -2.34692 D30 2.26104 -0.00573 -0.01245 -0.08925 -0.10005 2.16099 D31 0.28330 -0.01182 -0.15486 -0.15223 -0.31033 -0.02703 D32 -0.92570 -0.00180 -0.00784 -0.00221 -0.00770 -0.93340 D33 1.11390 -0.00420 -0.01976 -0.01650 -0.03457 1.07933 D34 -2.96159 -0.00266 0.00841 -0.00710 0.00271 -2.95888 D35 0.95157 0.00544 -0.00057 0.02931 0.02839 0.97996 D36 2.99116 0.00305 -0.01250 0.01501 0.00152 2.99268 D37 -1.08433 0.00458 0.01567 0.02442 0.03880 -1.04552 D38 0.96668 0.00470 0.03595 0.07551 0.11016 1.07684 D39 -2.30421 0.00528 0.01629 0.07441 0.09146 -2.21275 D40 -0.73998 -0.00014 0.00206 0.02268 0.02255 -0.71743 D41 2.27231 0.00044 -0.01761 0.02159 0.00386 2.27617 D42 2.96455 0.01389 0.19202 0.14713 0.34457 -2.97407 D43 -0.30635 0.01447 0.17236 0.14603 0.32587 0.01953 D44 0.12855 -0.00015 -0.00798 -0.03797 -0.04433 0.08422 D45 -3.02339 0.00189 -0.00429 0.03568 0.03405 -2.98933 D46 -2.85104 0.00294 0.01456 -0.01735 -0.00079 -2.85182 D47 0.28022 0.00498 0.01825 0.05630 0.07760 0.35781 D48 0.13689 0.00192 0.02421 0.02392 0.04842 0.18531 D49 -2.95523 0.00455 0.02455 0.09120 0.11598 -2.83925 D50 3.10632 -0.00046 -0.00137 0.00587 0.00427 3.11059 D51 0.01419 0.00217 -0.00103 0.07315 0.07183 0.08603 D52 0.01546 0.00234 0.00736 0.07523 0.08213 0.09759 D53 -3.07549 0.00476 0.00658 0.13750 0.14364 -2.93185 D54 -3.11489 0.00007 0.00345 -0.00523 -0.00134 -3.11623 D55 0.07735 0.00249 0.00267 0.05704 0.06017 0.13752 D56 3.03152 -0.00098 0.01082 -0.03610 -0.02520 3.00631 D57 -0.05828 0.00147 0.00985 0.02762 0.03740 -0.02088 D58 3.12524 0.00031 -0.00512 0.01934 0.01487 3.14011 D59 -1.05450 0.00307 -0.00194 0.03492 0.03209 -1.02241 D60 0.99764 -0.00129 0.00919 -0.00292 0.00651 1.00414 D61 0.91026 -0.00045 0.01828 -0.01397 0.00440 0.91466 D62 2.98653 0.00003 0.01713 -0.00687 0.01029 2.99682 D63 -1.20783 0.00033 0.01481 -0.00125 0.01353 -1.19430 D64 -1.17584 -0.00045 -0.00248 0.00194 -0.00055 -1.17640 D65 0.90043 0.00003 -0.00363 0.00904 0.00534 0.90576 D66 2.98926 0.00033 -0.00595 0.01466 0.00858 2.99783 D67 3.00448 0.00048 -0.00265 0.00884 0.00630 3.01078 D68 -1.20244 0.00096 -0.00380 0.01594 0.01219 -1.19025 D69 0.88639 0.00126 -0.00612 0.02156 0.01543 0.90182 D70 3.06980 -0.00212 0.00189 -0.05206 -0.05016 3.01964 D71 -0.02184 0.00054 0.00222 0.01591 0.01812 -0.00372 D72 3.08224 0.00075 0.00304 0.01405 0.01710 3.09934 D73 -1.08070 0.00067 0.00512 0.01117 0.01625 -1.06445 D74 0.95316 0.00026 -0.00059 0.01099 0.01043 0.96359 D75 3.06105 -0.00013 0.00061 -0.00171 -0.00111 3.05995 D76 -1.13051 -0.00034 0.00118 -0.00499 -0.00382 -1.13434 D77 0.97166 0.00013 0.00095 0.00141 0.00235 0.97401 D78 0.97690 -0.00016 0.00190 -0.00243 -0.00053 0.97637 D79 3.06852 -0.00038 0.00246 -0.00571 -0.00325 3.06527 D80 -1.11249 0.00010 0.00223 0.00069 0.00293 -1.10957 D81 -1.12921 0.00041 0.00049 0.00527 0.00576 -1.12345 D82 0.96241 0.00019 0.00105 0.00199 0.00304 0.96545 D83 3.06458 0.00067 0.00082 0.00838 0.00922 3.07380 Item Value Threshold Converged? Maximum Force 0.026622 0.000450 NO RMS Force 0.005420 0.000300 NO Maximum Displacement 1.518486 0.001800 NO RMS Displacement 0.354978 0.001200 NO Predicted change in Energy=-3.258849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008204 -0.061534 -0.043958 2 6 0 0.036736 -0.112408 1.487410 3 6 0 1.318210 -0.268038 1.817319 4 6 0 2.120934 -0.338378 0.499426 5 6 0 1.328861 0.690417 -0.339287 6 1 0 1.336437 1.707200 0.066512 7 1 0 1.586516 0.707852 -1.405012 8 6 0 1.676050 -1.629439 -0.260758 9 6 0 0.349524 -1.480684 -0.522029 10 6 0 -0.799431 -2.272739 -1.042210 11 8 0 -1.893542 -1.748338 -1.158349 12 8 0 -0.622001 -3.588739 -1.246328 13 6 0 -1.846935 -4.293216 -1.581518 14 6 0 -1.519265 -5.760677 -1.789109 15 1 0 -0.968813 -6.158541 -0.930587 16 1 0 -2.447553 -6.335363 -1.896948 17 1 0 -0.916219 -5.913432 -2.688537 18 1 0 -2.568073 -4.153633 -0.767540 19 1 0 -2.280479 -3.833696 -2.475593 20 6 0 2.799767 -2.521183 -0.653081 21 8 0 3.922391 -2.327568 -0.218718 22 8 0 2.564442 -3.448594 -1.597991 23 6 0 3.761196 -4.150517 -2.016476 24 6 0 3.379422 -5.207607 -3.032882 25 1 0 4.285407 -5.688968 -3.418983 26 1 0 2.746203 -5.976875 -2.582969 27 1 0 2.840022 -4.761374 -3.875376 28 1 0 4.458212 -3.417868 -2.439706 29 1 0 4.241755 -4.583498 -1.132717 30 1 0 3.201326 -0.292102 0.602732 31 1 0 1.795533 -0.202755 2.790413 32 1 0 -0.831725 -0.014988 2.128511 33 1 0 -0.904629 0.363211 -0.497981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532872 0.000000 3 C 2.294858 1.332380 0.000000 4 C 2.214755 2.317554 1.544719 0.000000 5 C 1.562175 2.377170 2.360021 1.545716 0.000000 6 H 2.224563 2.649366 2.639549 2.233212 1.094795 7 H 2.233283 3.382417 3.377538 2.237651 1.096567 8 C 2.311286 2.836340 2.509954 1.562895 2.347007 9 C 1.539646 2.451094 2.807386 2.342248 2.388761 10 C 2.551857 3.430041 4.084133 3.827131 3.715377 11 O 2.764358 3.660913 4.621822 4.566424 4.123381 12 O 3.776720 4.471257 4.917053 4.597412 4.789548 13 C 4.863348 5.517762 6.145917 5.976208 6.038660 14 C 6.148910 6.712649 7.157281 6.920244 7.199335 15 H 6.235574 6.588897 6.890536 6.742831 7.248253 16 H 6.981757 7.506713 8.049173 7.910595 8.127066 17 H 6.485600 7.211001 7.560813 7.104128 7.360040 18 H 4.880755 5.310492 6.073100 6.176420 6.231718 19 H 5.030436 5.909557 6.640299 6.359278 6.169176 20 C 3.782275 4.244789 3.657123 2.560024 3.546323 21 O 4.540378 4.787079 3.894723 2.778103 3.981102 22 O 4.528322 5.199917 4.830463 3.777473 4.499157 23 C 5.900762 6.515761 5.978278 4.853105 5.671319 24 C 6.847755 7.587334 7.223046 6.145762 6.800511 25 H 7.841805 8.556980 8.099975 6.976223 7.676083 26 H 7.001756 7.635520 7.347960 6.456374 7.176054 27 H 6.699303 7.630909 7.410315 6.262498 6.671549 28 H 6.078936 6.774788 6.156566 4.856400 5.575177 29 H 6.300453 6.673672 5.989409 5.018248 6.076896 30 H 3.282142 3.290832 2.240966 1.086306 2.314923 31 H 3.362599 2.190741 1.085823 2.317952 3.287942 32 H 2.323784 1.083847 2.187029 3.387727 3.354959 33 H 1.090928 2.248146 3.271101 3.262067 2.262902 6 7 8 9 10 6 H 0.000000 7 H 1.796279 0.000000 8 C 3.369808 2.603894 0.000000 9 C 3.388655 2.664488 1.360170 0.000000 10 C 4.650925 3.835139 2.674418 1.489308 0.000000 11 O 4.886081 4.266675 3.682634 2.346889 1.218837 12 O 5.797068 4.833573 3.176672 2.431536 1.343504 13 C 6.989624 6.068807 4.609939 3.722537 2.338898 14 C 8.207774 7.185769 5.441785 4.839029 3.638919 15 H 8.257013 7.341808 5.287413 4.877220 3.891094 16 H 9.102558 8.131580 6.467375 5.769051 4.466743 17 H 8.410635 7.193923 5.564761 5.093635 3.997334 18 H 7.091558 6.426586 4.963966 3.964505 2.596401 19 H 7.088434 6.060152 5.041663 4.033608 2.585474 20 C 4.531927 3.530445 1.487233 2.665239 3.628687 21 O 4.800819 4.009660 2.352700 3.684371 4.793407 22 O 5.555248 4.274298 2.426264 3.152177 3.606546 23 C 6.673166 5.357879 3.712979 4.582672 5.027381 24 C 7.848222 6.391958 4.836262 5.419835 5.480788 25 H 8.691858 7.229066 5.767400 6.449276 6.570787 26 H 8.249375 6.886075 5.043618 5.496114 5.354071 27 H 7.722804 6.130776 4.922328 5.311351 5.240778 28 H 6.503301 5.132133 3.960645 4.930667 5.559418 29 H 7.032204 5.926450 4.008692 5.014963 5.546292 30 H 2.786136 2.763793 2.204666 3.287946 4.757606 31 H 3.358323 4.298195 3.370363 3.833578 5.070274 32 H 3.452345 4.342369 3.821517 3.250996 3.892551 33 H 2.673450 2.673441 3.269073 2.230119 2.693601 11 12 13 14 15 11 O 0.000000 12 O 2.238667 0.000000 13 C 2.580242 1.452275 0.000000 14 C 4.078824 2.411848 1.517862 0.000000 15 H 4.511861 2.612251 2.162001 1.094693 0.000000 16 H 4.679023 3.361530 2.151883 1.097092 1.775328 17 H 4.543638 2.751496 2.171825 1.093604 1.775735 18 H 2.528471 2.082195 1.096396 2.173981 2.569800 19 H 2.496712 2.078856 1.094756 2.182651 3.084221 20 C 4.783276 3.633196 5.059045 5.517148 5.244958 21 O 5.919755 4.826804 6.245488 6.622989 6.253559 22 O 4.791427 3.208852 4.491537 4.696692 4.502570 23 C 6.203459 4.485659 5.626782 5.525176 5.252076 24 C 6.579101 4.671605 5.500670 5.084288 4.922506 25 H 7.669318 5.763163 6.552100 6.029580 5.832618 26 H 6.437181 4.339885 4.993448 4.344096 4.069977 27 H 6.234361 4.502508 5.239134 4.935028 5.013092 28 H 6.691336 5.221294 6.423208 6.453081 6.264290 29 H 6.758746 4.965740 6.112105 5.916582 5.447167 30 H 5.583880 5.376306 6.801823 7.609875 7.359092 31 H 5.620572 5.796951 7.008083 7.927825 7.547108 32 H 3.864635 4.919880 5.753104 6.988090 6.864409 33 H 2.423360 4.032098 4.872813 6.288625 6.536400 16 17 18 19 20 16 H 0.000000 17 H 1.774717 0.000000 18 H 2.459682 3.084760 0.000000 19 H 2.573146 2.496368 1.761396 0.000000 20 C 6.605266 5.427613 5.611746 5.554560 0.000000 21 O 7.710711 6.509269 6.764750 6.770340 1.219198 22 O 5.791623 4.402240 5.246850 4.938800 1.344739 23 C 6.583038 5.043584 6.451317 6.067371 2.331935 24 C 6.042831 4.366840 6.450994 5.850869 3.635427 25 H 6.933048 5.257456 7.507169 6.887878 4.460067 26 H 5.251117 3.664492 5.904365 5.465553 3.958427 27 H 5.860893 4.104287 6.267016 5.388832 3.924699 28 H 7.516379 5.930790 7.259901 6.751603 2.597405 29 H 6.957004 5.549233 6.833146 6.701123 2.561742 30 H 8.641715 7.706230 7.076371 7.215896 2.589810 31 H 8.808179 8.365664 6.878192 7.584749 4.270977 32 H 7.665661 7.615953 5.341385 6.154607 5.215937 33 H 7.014885 6.647926 4.820953 4.839209 4.697482 21 22 23 24 25 21 O 0.000000 22 O 2.236766 0.000000 23 C 2.565358 1.449153 0.000000 24 C 4.063122 2.411894 1.515346 0.000000 25 H 4.655372 3.361102 2.146777 1.096171 0.000000 26 H 4.504502 2.719452 2.164880 1.093234 1.775094 27 H 4.523946 2.643070 2.162687 1.095387 1.777037 28 H 2.531530 2.072629 1.096234 2.172283 2.479262 29 H 2.454915 2.077947 1.095189 2.178017 2.539878 30 H 2.310376 3.900288 4.696922 6.116502 6.817300 31 H 4.253613 5.512239 6.523407 7.840154 8.651855 32 H 5.784386 6.100034 7.441669 8.446125 9.442127 33 H 5.533390 5.270136 6.667045 7.470799 8.491030 26 27 28 29 30 26 H 0.000000 27 H 1.776671 0.000000 28 H 3.082209 2.546507 0.000000 29 H 2.506273 3.085234 1.764587 0.000000 30 H 6.532417 6.337065 4.539449 4.744508 0.000000 31 H 7.944650 8.142771 6.691857 6.369133 2.601958 32 H 8.399030 8.488614 7.773778 7.566180 4.320913 33 H 7.607394 7.189617 6.843020 7.166456 4.301148 31 32 33 31 H 0.000000 32 H 2.715853 0.000000 33 H 4.292404 2.654582 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.417789 -0.881087 0.569506 2 6 0 3.139060 -0.854767 -0.782815 3 6 0 3.124522 0.414459 -1.187896 4 6 0 2.375456 1.226897 -0.108544 5 6 0 2.873134 0.492756 1.157391 6 1 0 3.955458 0.543626 1.314119 7 1 0 2.345459 0.762196 2.080116 8 6 0 0.893860 0.730131 -0.081386 9 6 0 0.938410 -0.585143 0.262319 10 6 0 0.033377 -1.764350 0.354100 11 8 0 0.467299 -2.831427 0.752371 12 8 0 -1.213254 -1.646564 -0.132769 13 6 0 -1.947231 -2.899517 -0.154853 14 6 0 -3.331887 -2.638717 -0.719313 15 1 0 -3.265462 -2.116598 -1.679172 16 1 0 -3.850213 -3.591695 -0.882967 17 1 0 -3.935645 -2.034009 -0.036837 18 1 0 -1.393495 -3.621895 -0.766106 19 1 0 -1.982254 -3.301602 0.862787 20 6 0 -0.113428 1.814960 -0.224141 21 8 0 0.231988 2.940762 -0.539896 22 8 0 -1.380402 1.546486 0.137831 23 6 0 -2.239194 2.713430 0.110216 24 6 0 -3.648966 2.293361 0.474025 25 1 0 -4.290541 3.179852 0.538094 26 1 0 -4.066672 1.620109 -0.279244 27 1 0 -3.665921 1.784375 1.443828 28 1 0 -1.842043 3.448410 0.820008 29 1 0 -2.188040 3.163827 -0.886762 30 1 0 2.429149 2.307118 -0.210029 31 1 0 3.651457 0.884002 -2.013050 32 1 0 3.574949 -1.724444 -1.260713 33 1 0 2.589359 -1.751799 1.203972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5038954 0.4187809 0.2497526 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1234.6454214437 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 5.70D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.017259 -0.000624 -0.013125 Ang= 2.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.856672894 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.006648132 0.006017957 -0.002401558 2 6 -0.001049792 0.006917140 0.001513016 3 6 0.007685755 0.008711057 -0.000489347 4 6 0.000739554 -0.008966919 0.002200522 5 6 -0.005030808 -0.003015991 0.002468226 6 1 0.000857878 -0.000665814 0.000730505 7 1 0.000620439 -0.000654070 0.000638375 8 6 0.000683221 0.001683215 -0.002752710 9 6 0.005807079 0.000267579 -0.008557339 10 6 -0.000465029 -0.001517199 0.006022437 11 8 -0.003022950 0.003540918 -0.003630384 12 8 0.005866852 -0.001200862 -0.000454839 13 6 -0.000928592 -0.001739906 -0.001106817 14 6 0.001119384 0.000505071 0.000543698 15 1 -0.000221388 -0.000336669 0.000081912 16 1 0.000678647 0.001061528 -0.000277083 17 1 0.001100430 0.000034161 -0.000106875 18 1 0.001814138 0.000692081 -0.000006446 19 1 0.000200047 -0.000735572 0.000296701 20 6 -0.000727878 0.000172601 -0.001073345 21 8 0.002914208 -0.000239296 0.005331311 22 8 -0.006981618 -0.001396414 0.000754400 23 6 0.002149817 -0.001467962 -0.001114651 24 6 -0.002184788 0.001077424 -0.000391747 25 1 -0.000346849 0.000226855 0.000427412 26 1 -0.001059485 -0.000599570 -0.000070126 27 1 0.000262078 -0.000537132 -0.000013513 28 1 -0.000484278 -0.000417534 0.000659499 29 1 -0.000331670 0.000193392 -0.001045859 30 1 0.000533782 0.004942113 -0.001447272 31 1 -0.002517671 -0.007123286 0.000393719 32 1 0.000233642 -0.000542253 0.000283184 33 1 -0.001266022 -0.004886643 0.002594995 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966919 RMS 0.002962534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023693616 RMS 0.005104787 Search for a local minimum. Step number 4 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.56D-02 DEPred=-3.26D-02 R= 4.80D-01 Trust test= 4.80D-01 RLast= 9.02D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00532 0.00609 0.00630 0.00977 Eigenvalues --- 0.01037 0.01065 0.01164 0.01167 0.01290 Eigenvalues --- 0.01303 0.01508 0.01723 0.01931 0.02089 Eigenvalues --- 0.02442 0.02472 0.03854 0.04129 0.04765 Eigenvalues --- 0.05198 0.05210 0.05430 0.05577 0.05635 Eigenvalues --- 0.05636 0.05668 0.05761 0.05810 0.06296 Eigenvalues --- 0.06505 0.06901 0.08579 0.09334 0.11391 Eigenvalues --- 0.11403 0.11534 0.12182 0.13678 0.13710 Eigenvalues --- 0.15540 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16031 0.17302 0.19923 Eigenvalues --- 0.20263 0.20682 0.21321 0.21806 0.22015 Eigenvalues --- 0.24349 0.24759 0.24921 0.24930 0.24969 Eigenvalues --- 0.24999 0.25000 0.27523 0.27877 0.30042 Eigenvalues --- 0.30302 0.30591 0.31165 0.33004 0.34080 Eigenvalues --- 0.34528 0.34583 0.34647 0.34658 0.34689 Eigenvalues --- 0.34713 0.34732 0.34818 0.34886 0.34913 Eigenvalues --- 0.35005 0.35549 0.35725 0.35793 0.39140 Eigenvalues --- 0.39613 0.40361 0.52970 0.54370 0.56351 Eigenvalues --- 0.57024 0.86862 0.89343 RFO step: Lambda=-1.33140192D-02 EMin= 4.79300845D-03 Quartic linear search produced a step of -0.18474. Iteration 1 RMS(Cart)= 0.29285717 RMS(Int)= 0.00839888 Iteration 2 RMS(Cart)= 0.03177729 RMS(Int)= 0.00068232 Iteration 3 RMS(Cart)= 0.00031468 RMS(Int)= 0.00067826 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00067826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89671 0.00234 -0.00301 0.01703 0.01421 2.91092 R2 2.95208 -0.00047 0.00561 -0.01294 -0.00769 2.94440 R3 2.90951 0.00216 -0.00286 0.01558 0.01311 2.92262 R4 2.06155 -0.00194 0.00086 -0.00759 -0.00674 2.05482 R5 2.51783 0.00516 -0.00166 0.01042 0.00867 2.52651 R6 2.04817 -0.00007 0.00048 -0.00189 -0.00141 2.04676 R7 2.91910 -0.00049 0.01702 -0.03665 -0.01987 2.89923 R8 2.05191 -0.00118 0.00109 -0.00612 -0.00503 2.04688 R9 2.92098 0.00196 0.00661 0.00511 0.01176 2.93274 R10 2.95344 -0.00006 0.01877 -0.04454 -0.02600 2.92745 R11 2.05282 0.00060 0.00153 0.00005 0.00157 2.05439 R12 2.06886 -0.00034 0.00079 -0.00356 -0.00277 2.06610 R13 2.07221 -0.00049 0.00002 -0.00111 -0.00109 2.07112 R14 2.57035 -0.00949 -0.01023 0.01507 0.00516 2.57551 R15 2.81046 -0.00426 -0.00498 0.00899 0.00401 2.81447 R16 2.81438 -0.00538 -0.00580 0.00858 0.00278 2.81717 R17 2.30327 0.00458 -0.00292 0.01500 0.01208 2.31535 R18 2.53885 0.00312 -0.00349 0.01369 0.01020 2.54905 R19 2.74440 -0.00279 -0.00223 -0.00049 -0.00273 2.74167 R20 2.86834 -0.00068 -0.00150 0.00344 0.00194 2.87028 R21 2.07189 -0.00111 0.00105 -0.00642 -0.00537 2.06652 R22 2.06879 -0.00063 0.00063 -0.00406 -0.00343 2.06536 R23 2.06867 0.00008 0.00074 -0.00256 -0.00182 2.06685 R24 2.07320 -0.00110 -0.00070 -0.00103 -0.00172 2.07148 R25 2.06661 0.00069 0.00135 -0.00344 -0.00209 2.06452 R26 2.30395 0.00454 -0.00266 0.01360 0.01094 2.31489 R27 2.54119 0.00415 -0.00117 0.00858 0.00741 2.54859 R28 2.73850 -0.00046 -0.00089 0.00020 -0.00069 2.73781 R29 2.86359 0.00076 0.00118 -0.00130 -0.00012 2.86347 R30 2.07158 -0.00084 0.00047 -0.00398 -0.00352 2.06807 R31 2.06961 -0.00107 0.00057 -0.00480 -0.00424 2.06537 R32 2.07146 -0.00054 0.00052 -0.00341 -0.00289 2.06857 R33 2.06591 0.00101 0.00084 -0.00077 0.00007 2.06598 R34 2.06998 -0.00033 0.00032 -0.00240 -0.00207 2.06791 A1 1.75152 -0.00242 0.00348 -0.03137 -0.02760 1.72392 A2 1.84710 0.00125 -0.00049 0.02479 0.02372 1.87082 A3 2.04068 -0.00012 0.00056 -0.00256 -0.00206 2.03862 A4 1.75800 -0.00500 0.00324 -0.03737 -0.03398 1.72402 A5 2.02329 0.00414 -0.00818 0.05015 0.04209 2.06538 A6 2.00486 0.00109 0.00208 -0.01030 -0.00779 1.99707 A7 1.85401 0.00036 -0.00222 0.01378 0.01173 1.86574 A8 2.17056 0.00025 0.00054 -0.00255 -0.00266 2.16790 A9 2.25842 -0.00056 0.00114 -0.00993 -0.00946 2.24896 A10 1.86907 0.00028 0.00622 -0.00547 0.00023 1.86930 A11 2.26228 -0.00180 -0.00020 -0.00549 -0.00651 2.25577 A12 2.13991 0.00197 -0.00536 0.02041 0.01430 2.15421 A13 1.73791 -0.00181 -0.01152 0.00493 -0.00633 1.73158 A14 1.88038 0.00107 -0.00282 0.00272 0.00129 1.88168 A15 2.01945 0.00055 -0.02622 0.03043 0.00520 2.02465 A16 1.71129 -0.00256 -0.01028 0.01584 0.00538 1.71667 A17 1.94395 0.00168 -0.01775 0.03112 0.01623 1.96017 A18 1.58643 0.00311 0.00309 0.01568 0.01817 1.60460 A19 1.96373 0.00021 0.00295 -0.00288 0.00046 1.96418 A20 1.97414 -0.00122 0.00064 -0.00093 -0.00025 1.97388 A21 1.99707 -0.00085 0.00017 -0.01059 -0.01027 1.98680 A22 2.00151 -0.00190 -0.00158 -0.00539 -0.00682 1.99469 A23 1.92180 0.00084 -0.00389 0.00489 0.00083 1.92264 A24 1.85532 0.00191 0.00662 -0.00595 -0.00025 1.85507 A25 1.99165 0.02089 0.00823 0.03677 0.04519 2.03685 A26 2.42157 -0.02272 -0.01398 -0.02555 -0.03941 2.38216 A27 1.84186 0.00405 -0.00013 0.01699 0.01625 1.85811 A28 2.00359 0.01953 0.00904 0.02505 0.03368 2.03728 A29 2.43614 -0.02369 -0.00863 -0.04531 -0.05362 2.38251 A30 2.09092 0.01055 0.00477 0.02152 0.02363 2.11455 A31 2.06249 -0.02237 -0.00916 -0.03624 -0.04807 2.01442 A32 2.12411 0.01230 0.00521 0.02728 0.02982 2.15394 A33 1.98104 0.01279 0.00124 0.03761 0.03885 2.01989 A34 1.89490 -0.00456 -0.00822 0.01525 0.00704 1.90195 A35 1.89828 0.00071 0.00363 -0.02095 -0.01727 1.88101 A36 1.89537 0.00175 0.00355 -0.00467 -0.00110 1.89427 A37 1.94616 0.00199 -0.00030 0.00738 0.00708 1.95324 A38 1.96017 0.00046 0.00112 -0.00405 -0.00295 1.95722 A39 1.86754 -0.00021 0.00054 0.00571 0.00625 1.87379 A40 1.93122 0.00046 0.00202 -0.00479 -0.00277 1.92845 A41 1.91475 -0.00073 -0.00521 0.01270 0.00748 1.92223 A42 1.94611 -0.00002 0.00179 -0.00617 -0.00437 1.94174 A43 1.88828 0.00017 0.00079 -0.00138 -0.00060 1.88768 A44 1.89332 -0.00028 -0.00075 0.00136 0.00061 1.89394 A45 1.88870 0.00041 0.00137 -0.00166 -0.00028 1.88841 A46 2.10195 0.00945 0.00547 0.01784 0.02087 2.12282 A47 2.05630 -0.02236 -0.00970 -0.03561 -0.04775 2.00855 A48 2.11881 0.01339 0.00515 0.03019 0.03290 2.15171 A49 1.97409 0.01626 0.00574 0.03325 0.03899 2.01307 A50 1.90025 -0.00585 -0.00212 -0.01627 -0.01839 1.88186 A51 1.88900 0.00201 0.00081 0.00548 0.00630 1.89529 A52 1.89740 0.00199 0.00011 0.00480 0.00488 1.90229 A53 1.94707 0.00163 0.00077 0.00423 0.00500 1.95207 A54 1.95628 0.00108 0.00000 0.00161 0.00160 1.95788 A55 1.87211 -0.00066 0.00048 0.00071 0.00117 1.87327 A56 1.91172 -0.00045 0.00100 -0.00484 -0.00383 1.90789 A57 1.93987 0.00052 -0.00043 0.00354 0.00311 1.94298 A58 1.93453 0.00059 -0.00047 0.00415 0.00368 1.93821 A59 1.89092 0.00001 0.00010 0.00002 0.00011 1.89103 A60 1.89123 -0.00013 0.00023 -0.00138 -0.00114 1.89009 A61 1.89438 -0.00058 -0.00043 -0.00166 -0.00209 1.89229 A62 3.75736 -0.00126 -0.03774 0.03536 -0.00112 3.75623 A63 3.96329 0.00036 -0.05423 0.08545 0.03055 3.99384 D1 -0.61696 0.00024 0.00842 -0.02375 -0.01556 -0.63252 D2 2.50488 0.00272 -0.00233 0.04022 0.03802 2.54290 D3 1.20493 -0.00562 0.01297 -0.06797 -0.05569 1.14923 D4 -1.95641 -0.00314 0.00221 -0.00400 -0.00211 -1.95853 D5 -2.82039 -0.00310 0.01584 -0.06202 -0.04669 -2.86707 D6 0.30146 -0.00062 0.00508 0.00195 0.00689 0.30835 D7 0.93763 0.00056 0.00190 0.00120 0.00337 0.94099 D8 -1.10456 -0.00001 -0.00053 0.00616 0.00596 -1.09860 D9 2.98718 -0.00032 0.00183 0.00264 0.00466 2.99184 D10 -0.95559 0.00116 0.00058 -0.00707 -0.00673 -0.96231 D11 -2.99778 0.00059 -0.00185 -0.00211 -0.00414 -3.00191 D12 1.09397 0.00028 0.00051 -0.00563 -0.00543 1.08853 D13 -3.13049 0.00107 0.00033 0.00436 0.00464 -3.12585 D14 1.11050 0.00050 -0.00210 0.00932 0.00724 1.11774 D15 -1.08094 0.00018 0.00026 0.00580 0.00594 -1.07500 D16 -1.24445 0.00490 -0.01233 0.09105 0.07946 -1.16499 D17 1.84857 0.00222 -0.00189 0.03961 0.03601 1.88458 D18 0.57270 0.00093 -0.00761 0.05129 0.04400 0.61670 D19 -2.61747 -0.00175 0.00284 -0.00016 0.00055 -2.61692 D20 2.76011 0.00315 -0.01429 0.08129 0.06792 2.82803 D21 -0.43006 0.00047 -0.00384 0.02984 0.02447 -0.40558 D22 -0.01238 0.00010 -0.01087 0.03160 0.02084 0.00845 D23 2.96415 0.00345 -0.00625 0.09854 0.09209 3.05623 D24 -3.13288 -0.00256 0.00067 -0.03687 -0.03619 3.11411 D25 -0.15635 0.00079 0.00529 0.03007 0.03506 -0.12129 D26 0.64384 -0.00097 0.00771 -0.02958 -0.02161 0.62224 D27 -1.13143 0.00218 0.02310 -0.04906 -0.02541 -1.15684 D28 2.96374 -0.00133 0.06195 -0.11503 -0.05216 2.91158 D29 -2.34692 -0.00360 0.00310 -0.08797 -0.08540 -2.43232 D30 2.16099 -0.00045 0.01848 -0.10746 -0.08920 2.07179 D31 -0.02703 -0.00396 0.05733 -0.17342 -0.11595 -0.14298 D32 -0.93340 -0.00121 0.00142 -0.00702 -0.00601 -0.93940 D33 1.07933 0.00041 0.00639 -0.00472 0.00126 1.08059 D34 -2.95888 -0.00098 -0.00050 -0.01280 -0.01345 -2.97233 D35 0.97996 -0.00106 -0.00525 0.00047 -0.00479 0.97517 D36 2.99268 0.00055 -0.00028 0.00277 0.00248 2.99516 D37 -1.04552 -0.00084 -0.00717 -0.00531 -0.01223 -1.05775 D38 1.07684 0.00067 -0.02035 0.07043 0.04985 1.12669 D39 -2.21275 -0.00162 -0.01690 0.09361 0.07710 -2.13565 D40 -0.71743 0.00329 -0.00417 0.05885 0.05441 -0.66301 D41 2.27617 0.00100 -0.00071 0.08202 0.08166 2.35783 D42 -2.97407 0.00336 -0.06366 0.13374 0.06942 -2.90465 D43 0.01953 0.00107 -0.06020 0.15691 0.09667 0.11619 D44 0.08422 -0.00214 0.00819 -0.06529 -0.05770 0.02652 D45 -2.98933 -0.00089 -0.00629 0.00241 -0.00620 -2.99553 D46 -2.85182 -0.00628 0.00015 -0.10720 -0.10632 -2.95814 D47 0.35781 -0.00503 -0.01434 -0.03950 -0.05482 0.30299 D48 0.18531 0.00107 -0.00894 0.04519 0.03643 0.22173 D49 -2.83925 -0.00440 -0.02143 -0.07504 -0.09590 -2.93515 D50 3.11059 0.00351 -0.00079 0.08537 0.08401 -3.08858 D51 0.08603 -0.00196 -0.01327 -0.03486 -0.04831 0.03772 D52 0.09759 0.00335 -0.01517 0.11627 0.10058 0.19817 D53 -2.93185 -0.00221 -0.02654 -0.00945 -0.03624 -2.96810 D54 -3.11623 0.00145 0.00025 0.04390 0.04440 -3.07183 D55 0.13752 -0.00411 -0.01112 -0.08182 -0.09242 0.04509 D56 3.00631 0.00423 0.00466 0.09104 0.09589 3.10220 D57 -0.02088 -0.00126 -0.00691 -0.03670 -0.04380 -0.06469 D58 3.14011 -0.00034 -0.00275 0.00907 0.00633 -3.13674 D59 -1.02241 -0.00025 -0.00593 0.01464 0.00873 -1.01367 D60 1.00414 0.00083 -0.00120 0.00753 0.00629 1.01044 D61 0.91466 0.00023 -0.00081 0.00897 0.00815 0.92281 D62 2.99682 0.00026 -0.00190 0.01232 0.01041 3.00723 D63 -1.19430 0.00028 -0.00250 0.01469 0.01218 -1.18212 D64 -1.17640 0.00109 0.00010 0.02052 0.02063 -1.15576 D65 0.90576 0.00112 -0.00099 0.02386 0.02289 0.92865 D66 2.99783 0.00114 -0.00158 0.02623 0.02466 3.02249 D67 3.01078 -0.00035 -0.00116 0.01081 0.00963 3.02041 D68 -1.19025 -0.00032 -0.00225 0.01416 0.01190 -1.17836 D69 0.90182 -0.00030 -0.00285 0.01652 0.01366 0.91548 D70 3.01964 0.00381 0.00927 0.07542 0.08502 3.10467 D71 -0.00372 -0.00140 -0.00335 -0.04510 -0.04878 -0.05250 D72 3.09934 0.00002 -0.00316 0.01269 0.00953 3.10888 D73 -1.06445 -0.00027 -0.00300 0.01143 0.00841 -1.05604 D74 0.96359 0.00109 -0.00193 0.01779 0.01588 0.97947 D75 3.05995 0.00030 0.00020 0.00804 0.00823 3.06818 D76 -1.13434 0.00036 0.00071 0.00715 0.00784 -1.12649 D77 0.97401 0.00037 -0.00043 0.01024 0.00980 0.98381 D78 0.97637 0.00059 0.00010 0.00916 0.00926 0.98564 D79 3.06527 0.00065 0.00060 0.00827 0.00887 3.07415 D80 -1.10957 0.00066 -0.00054 0.01137 0.01083 -1.09873 D81 -1.12345 -0.00045 -0.00106 0.00417 0.00311 -1.12034 D82 0.96545 -0.00039 -0.00056 0.00328 0.00272 0.96817 D83 3.07380 -0.00038 -0.00170 0.00637 0.00468 3.07848 Item Value Threshold Converged? Maximum Force 0.023694 0.000450 NO RMS Force 0.005105 0.000300 NO Maximum Displacement 1.322731 0.001800 NO RMS Displacement 0.316658 0.001200 NO Predicted change in Energy=-9.943385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056570 0.025548 0.056290 2 6 0 0.105866 -0.031925 1.587015 3 6 0 1.411163 -0.182648 1.833938 4 6 0 2.126354 -0.214244 0.476996 5 6 0 1.245881 0.806694 -0.291748 6 1 0 1.258715 1.812319 0.137120 7 1 0 1.444834 0.852727 -1.368546 8 6 0 1.680116 -1.499368 -0.264054 9 6 0 0.344615 -1.361313 -0.498318 10 6 0 -0.758880 -2.224344 -1.008122 11 8 0 -1.886918 -1.777015 -1.177285 12 8 0 -0.414943 -3.497922 -1.289622 13 6 0 -1.494380 -4.357503 -1.737780 14 6 0 -0.941525 -5.747186 -2.002642 15 1 0 -0.393137 -6.113785 -1.130217 16 1 0 -1.760365 -6.445908 -2.209763 17 1 0 -0.266854 -5.747852 -2.861926 18 1 0 -2.260872 -4.365037 -0.957846 19 1 0 -1.942524 -3.915314 -2.631178 20 6 0 2.756452 -2.444109 -0.672887 21 8 0 3.899221 -2.340462 -0.244021 22 8 0 2.370736 -3.416441 -1.524163 23 6 0 3.423434 -4.309850 -1.963066 24 6 0 2.799143 -5.353419 -2.867114 25 1 0 3.585447 -5.997549 -3.273394 26 1 0 2.089415 -5.979884 -2.320241 27 1 0 2.272832 -4.884305 -3.704012 28 1 0 4.184929 -3.722062 -2.484874 29 1 0 3.900267 -4.755504 -1.086393 30 1 0 3.207997 -0.108920 0.505728 31 1 0 1.932260 -0.192805 2.783459 32 1 0 -0.717978 0.010575 2.288858 33 1 0 -1.002657 0.404738 -0.322513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540393 0.000000 3 C 2.314653 1.336970 0.000000 4 C 2.235990 2.312522 1.534206 0.000000 5 C 1.558107 2.352162 2.350458 1.551939 0.000000 6 H 2.220148 2.613903 2.623418 2.230531 1.093331 7 H 2.229034 3.363151 3.365863 2.238062 1.095991 8 C 2.333252 2.838681 2.491517 1.549137 2.346752 9 C 1.546584 2.484530 2.822445 2.332724 2.356949 10 C 2.586161 3.505600 4.117635 3.817153 3.703978 11 O 2.849756 3.828561 4.742025 4.613594 4.156219 12 O 3.788766 4.534250 4.907375 4.512391 4.720573 13 C 4.949456 5.685567 6.215204 5.931403 6.022373 14 C 6.192479 6.829852 7.156715 6.795141 7.117953 15 H 6.261988 6.679924 6.871689 6.613287 7.161177 16 H 7.065243 7.683588 8.101762 7.820416 8.081865 17 H 6.472430 7.252850 7.472508 6.891783 7.201129 18 H 5.016438 5.554604 6.226578 6.207706 6.283932 19 H 5.129298 6.088495 6.716939 6.317787 6.159239 20 C 3.813659 4.236909 3.634306 2.586803 3.604832 21 O 4.619142 4.803288 3.894163 2.860721 4.116683 22 O 4.498548 5.124843 4.759732 3.783970 4.540817 23 C 5.914719 6.473792 5.958211 4.940679 5.806382 24 C 6.755344 7.443878 7.124834 6.168212 6.855081 25 H 7.786448 8.445101 8.038994 7.045637 7.788550 26 H 6.805759 7.387783 7.164159 6.408471 7.133300 27 H 6.608528 7.499087 7.315528 6.269909 6.714585 28 H 6.204226 6.843695 6.234852 5.031421 5.827302 29 H 6.310367 6.622446 5.969504 5.119960 6.214119 30 H 3.298101 3.286080 2.235663 1.087138 2.307426 31 H 3.382391 2.189309 1.083160 2.314715 3.305603 32 H 2.328529 1.083101 2.185756 3.379884 3.339173 33 H 1.087362 2.250732 3.289654 3.288322 2.284390 6 7 8 9 10 6 H 0.000000 7 H 1.795129 0.000000 8 C 3.362408 2.609139 0.000000 9 C 3.363227 2.621021 1.362902 0.000000 10 C 4.655848 3.801924 2.651025 1.490780 0.000000 11 O 4.950351 4.248846 3.692534 2.369291 1.225230 12 O 5.747641 4.732139 3.071690 2.401705 1.348901 13 C 7.011525 5.993480 4.518654 3.727643 2.371439 14 C 8.158783 7.046675 5.285797 4.811759 3.665084 15 H 8.194991 7.208830 5.132394 4.850729 3.908507 16 H 9.100605 8.015673 6.331742 5.763080 4.502057 17 H 8.275133 6.980523 5.346892 5.020186 4.011706 18 H 7.193481 6.412955 4.921869 4.002760 2.615544 19 H 7.121600 5.983531 4.956167 4.037700 2.625776 20 C 4.584376 3.615717 1.489355 2.649506 3.538112 21 O 4.935902 4.181510 2.373240 3.695758 4.721783 22 O 5.597891 4.371191 2.395830 3.062855 3.388494 23 C 6.824789 5.560622 3.718146 4.507604 4.770011 24 C 7.921246 6.526570 4.783498 5.250983 5.089842 25 H 8.833987 7.425426 5.737599 6.300693 6.183988 26 H 8.212619 6.928620 4.946762 5.262597 4.892700 27 H 7.786366 6.249282 4.862348 5.138674 4.851236 28 H 6.787264 5.448212 4.018271 4.926212 5.372635 29 H 7.184085 6.128704 4.025883 4.950659 5.302881 30 H 2.761653 2.747073 2.204615 3.282614 4.743719 31 H 3.387815 4.309277 3.325360 3.828327 5.074000 32 H 3.432721 4.331694 3.814203 3.283219 3.983292 33 H 2.703026 2.699090 3.290335 2.228224 2.727923 11 12 13 14 15 11 O 0.000000 12 O 2.267345 0.000000 13 C 2.669674 1.450831 0.000000 14 C 4.163801 2.417618 1.518888 0.000000 15 H 4.587066 2.620807 2.160185 1.093732 0.000000 16 H 4.783366 3.368597 2.157534 1.096180 1.773426 17 H 4.607621 2.748865 2.168778 1.092498 1.774450 18 H 2.624091 2.066257 1.093555 2.177754 2.564423 19 H 2.586353 2.075450 1.092943 2.180094 3.080059 20 C 4.718084 3.398327 4.781699 5.133576 4.857529 21 O 5.887941 4.587483 5.949008 6.175057 5.783394 22 O 4.575550 2.796722 3.983761 4.078282 3.881991 23 C 5.935701 3.980690 4.923203 4.595690 4.302794 24 C 6.132321 4.032580 4.549900 3.859399 3.712900 25 H 7.221729 5.117285 5.554504 4.708606 4.520603 26 H 5.897600 3.673434 3.976804 3.056406 2.756294 27 H 5.774351 3.869816 4.281995 3.737822 3.904285 28 H 6.508481 4.757908 5.763375 5.533011 5.339863 29 H 6.509314 4.499317 5.448388 5.026519 4.503351 30 H 5.619006 5.275822 6.722807 7.436430 7.190472 31 H 5.725673 5.746577 7.037625 7.875059 7.468757 32 H 4.071369 5.020647 5.991387 7.184620 7.021637 33 H 2.504515 4.063430 4.992365 6.377518 6.596594 16 17 18 19 20 16 H 0.000000 17 H 1.772900 0.000000 18 H 2.479482 3.084446 0.000000 19 H 2.571902 2.493855 1.761713 0.000000 20 C 6.227201 4.984676 5.380029 5.299031 0.000000 21 O 7.262902 5.984974 6.523434 6.504203 1.224985 22 O 5.168531 3.765895 4.761548 4.480912 1.348658 23 C 5.612075 4.061284 5.772768 5.421766 2.364407 24 C 4.734423 3.091268 5.497814 4.960567 3.644248 25 H 5.469008 3.882252 6.496638 5.941937 4.480715 26 H 3.879458 2.428841 4.836202 4.540448 3.957325 27 H 4.575813 2.811552 5.325931 4.456360 3.921246 28 H 6.545346 4.905544 6.655343 6.132246 2.637615 29 H 6.013501 4.637044 6.174838 6.101680 2.611866 30 H 8.497996 7.430561 7.082733 7.131387 2.654455 31 H 8.813004 8.219795 6.999088 7.628192 4.206422 32 H 7.937905 7.739094 5.662825 6.412400 5.183538 33 H 7.146131 6.696595 4.973681 4.987598 4.729650 21 22 23 24 25 21 O 0.000000 22 O 2.265560 0.000000 23 C 2.657062 1.448789 0.000000 24 C 4.143513 2.395607 1.515282 0.000000 25 H 4.759184 3.346259 2.142786 1.094642 0.000000 26 H 4.564151 2.698911 2.167070 1.093271 1.773957 27 H 4.592147 2.629820 2.164434 1.094289 1.774177 28 H 2.647994 2.075492 1.094374 2.174359 2.481729 29 H 2.557737 2.079471 1.092947 2.177372 2.534711 30 H 2.453507 3.970033 4.877415 6.248840 7.007152 31 H 4.200834 5.398120 6.457799 7.701455 8.550646 32 H 5.767268 5.985293 7.341405 8.229619 9.249631 33 H 5.618780 5.236903 6.671509 7.354254 8.411164 26 27 28 29 30 26 H 0.000000 27 H 1.774474 0.000000 28 H 3.084808 2.548180 0.000000 29 H 2.510114 3.084974 1.762040 0.000000 30 H 6.611016 6.434341 4.790918 4.960325 0.000000 31 H 7.717689 8.013329 6.729451 6.298176 2.612010 32 H 8.062930 8.295739 7.794845 7.445537 4.313596 33 H 7.369886 7.080773 6.972613 7.158929 4.321970 31 32 33 31 H 0.000000 32 H 2.703656 0.000000 33 H 4.314841 2.656250 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.496190 -1.026683 0.453209 2 6 0 3.203825 -0.833701 -0.901346 3 6 0 3.186926 0.476819 -1.165426 4 6 0 2.482434 1.165082 0.010913 5 6 0 2.993827 0.265521 1.167537 6 1 0 4.079707 0.282892 1.293772 7 1 0 2.498897 0.442899 2.129191 8 6 0 1.001862 0.709307 0.008926 9 6 0 1.014226 -0.631111 0.255157 10 6 0 0.019067 -1.741087 0.248957 11 8 0 0.330983 -2.874012 0.595914 12 8 0 -1.228793 -1.397781 -0.131199 13 6 0 -2.190558 -2.482496 -0.188757 14 6 0 -3.532354 -1.929527 -0.636897 15 1 0 -3.421918 -1.362507 -1.565628 16 1 0 -4.236623 -2.749553 -0.819037 17 1 0 -3.963095 -1.272030 0.121859 18 1 0 -1.805675 -3.233336 -0.884435 19 1 0 -2.246377 -2.950007 0.797570 20 6 0 -0.028185 1.781040 -0.083646 21 8 0 0.267054 2.931671 -0.382765 22 8 0 -1.292097 1.382356 0.166263 23 6 0 -2.292311 2.429658 0.124789 24 6 0 -3.642721 1.791682 0.380640 25 1 0 -4.408552 2.572309 0.429273 26 1 0 -3.911267 1.095413 -0.418318 27 1 0 -3.646653 1.247034 1.329752 28 1 0 -2.045267 3.178334 0.883806 29 1 0 -2.247974 2.925534 -0.848183 30 1 0 2.581224 2.246658 0.058904 31 1 0 3.645328 1.016678 -1.984972 32 1 0 3.593832 -1.643627 -1.505517 33 1 0 2.643865 -1.981583 0.951923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6006581 0.3987295 0.2603977 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1248.0247972735 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.02D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.024530 -0.002287 0.014367 Ang= -3.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.865119943 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.003042619 -0.001065208 0.001461744 2 6 0.000901703 -0.000693248 0.000753980 3 6 -0.001605883 0.007287243 0.000230804 4 6 0.002393074 -0.004466587 -0.001846315 5 6 -0.002569883 0.001522476 -0.000959208 6 1 0.001156129 0.000516739 0.000523325 7 1 0.001006924 -0.000314639 0.000153235 8 6 -0.001496056 0.003240482 -0.008558280 9 6 0.000151388 -0.005179013 0.003861162 10 6 -0.001094139 0.002870950 -0.010452564 11 8 0.007123851 -0.005594968 0.003511429 12 8 -0.000233031 0.000579779 0.002919444 13 6 -0.001334388 0.003079410 0.001257638 14 6 0.000864117 0.001996441 0.001162572 15 1 0.000232320 -0.000610839 0.000585150 16 1 -0.000375750 0.001377895 -0.000056186 17 1 0.000796465 0.000083828 -0.000314928 18 1 -0.001176345 -0.000727105 0.000358629 19 1 -0.000701748 0.000134938 -0.000912958 20 6 -0.000572517 -0.007735853 0.009953864 21 8 -0.007280429 0.000474349 -0.005558996 22 8 0.002552727 0.004260577 0.000265460 23 6 -0.000994734 0.001752421 0.000444234 24 6 0.000427844 -0.000303412 -0.000220050 25 1 0.000292079 -0.000741411 -0.000336187 26 1 -0.000008073 0.000130290 0.000316366 27 1 0.000116266 0.000389264 -0.000270588 28 1 0.000305621 0.000536357 -0.000264635 29 1 0.000132903 -0.000343079 0.000940099 30 1 0.000643326 0.003405718 -0.000938605 31 1 -0.001152984 -0.004577272 0.001113446 32 1 -0.000302402 0.000145790 0.000590228 33 1 -0.001240994 -0.001432313 0.000286690 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452564 RMS 0.002848874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009086298 RMS 0.001891929 Search for a local minimum. Step number 5 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.45D-03 DEPred=-9.94D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 8.4853D-01 1.3772D+00 Trust test= 8.50D-01 RLast= 4.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00532 0.00610 0.00631 0.00963 Eigenvalues --- 0.01021 0.01042 0.01164 0.01167 0.01243 Eigenvalues --- 0.01402 0.01672 0.01834 0.01909 0.02144 Eigenvalues --- 0.02445 0.02484 0.03838 0.04074 0.04695 Eigenvalues --- 0.05182 0.05306 0.05483 0.05591 0.05603 Eigenvalues --- 0.05611 0.05658 0.05730 0.05820 0.06289 Eigenvalues --- 0.06627 0.06913 0.08556 0.09337 0.11305 Eigenvalues --- 0.11464 0.11696 0.12102 0.13632 0.13730 Eigenvalues --- 0.15773 0.15976 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16085 0.17326 0.20002 Eigenvalues --- 0.20264 0.20660 0.21357 0.21947 0.22325 Eigenvalues --- 0.24655 0.24751 0.24974 0.24995 0.24998 Eigenvalues --- 0.25000 0.25219 0.27457 0.27919 0.30212 Eigenvalues --- 0.30590 0.31143 0.31214 0.32992 0.34080 Eigenvalues --- 0.34526 0.34645 0.34650 0.34666 0.34682 Eigenvalues --- 0.34718 0.34732 0.34842 0.34892 0.34917 Eigenvalues --- 0.35019 0.35550 0.35730 0.35797 0.38883 Eigenvalues --- 0.39617 0.39793 0.48819 0.53750 0.56616 Eigenvalues --- 0.57898 0.88091 0.89632 RFO step: Lambda=-5.68972909D-03 EMin= 4.79284107D-03 Quartic linear search produced a step of -0.08514. Iteration 1 RMS(Cart)= 0.14097810 RMS(Int)= 0.00657448 Iteration 2 RMS(Cart)= 0.01544501 RMS(Int)= 0.00083746 Iteration 3 RMS(Cart)= 0.00012473 RMS(Int)= 0.00083703 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00083703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91092 0.00031 -0.00121 0.00459 0.00302 2.91394 R2 2.94440 0.00055 0.00065 -0.00184 -0.00112 2.94327 R3 2.92262 0.00009 -0.00112 0.00343 0.00208 2.92470 R4 2.05482 0.00048 0.00057 -0.00021 0.00036 2.05518 R5 2.52651 -0.00205 -0.00074 -0.00025 -0.00085 2.52565 R6 2.04676 0.00062 0.00012 0.00153 0.00165 2.04841 R7 2.89923 0.00245 0.00169 0.00620 0.00833 2.90756 R8 2.04688 0.00047 0.00043 0.00025 0.00068 2.04755 R9 2.93274 -0.00010 -0.00100 0.00932 0.00816 2.94090 R10 2.92745 0.00120 0.00221 -0.00066 0.00174 2.92919 R11 2.05439 0.00095 -0.00013 0.00252 0.00239 2.05678 R12 2.06610 0.00069 0.00024 0.00154 0.00178 2.06787 R13 2.07112 0.00002 0.00009 -0.00039 -0.00030 2.07082 R14 2.57551 -0.00515 -0.00044 -0.01589 -0.01640 2.55911 R15 2.81447 -0.00408 -0.00034 -0.01569 -0.01603 2.79845 R16 2.81717 -0.00422 -0.00024 -0.01712 -0.01736 2.79981 R17 2.31535 -0.00909 -0.00103 -0.00822 -0.00925 2.30610 R18 2.54905 -0.00713 -0.00087 -0.00939 -0.01026 2.53879 R19 2.74167 -0.00254 0.00023 -0.00717 -0.00694 2.73473 R20 2.87028 -0.00230 -0.00017 -0.00731 -0.00747 2.86281 R21 2.06652 0.00109 0.00046 0.00197 0.00242 2.06894 R22 2.06536 0.00109 0.00029 0.00235 0.00264 2.06800 R23 2.06685 0.00079 0.00015 0.00214 0.00230 2.06915 R24 2.07148 -0.00059 0.00015 -0.00229 -0.00214 2.06934 R25 2.06452 0.00074 0.00018 0.00254 0.00272 2.06724 R26 2.31489 -0.00870 -0.00093 -0.00767 -0.00860 2.30628 R27 2.54859 -0.00544 -0.00063 -0.00628 -0.00691 2.54168 R28 2.73781 -0.00087 0.00006 -0.00194 -0.00188 2.73593 R29 2.86347 0.00033 0.00001 0.00159 0.00160 2.86506 R30 2.06807 0.00063 0.00030 0.00101 0.00131 2.06937 R31 2.06537 0.00095 0.00036 0.00163 0.00199 2.06736 R32 2.06857 0.00077 0.00025 0.00161 0.00186 2.07043 R33 2.06598 0.00009 -0.00001 0.00111 0.00111 2.06709 R34 2.06791 0.00032 0.00018 0.00065 0.00083 2.06874 A1 1.72392 0.00082 0.00235 -0.00597 -0.00362 1.72030 A2 1.87082 0.00010 -0.00202 0.01082 0.00889 1.87971 A3 2.03862 -0.00063 0.00018 -0.00696 -0.00691 2.03171 A4 1.72402 0.00032 0.00289 -0.01032 -0.00740 1.71663 A5 2.06538 0.00026 -0.00358 0.02731 0.02373 2.08911 A6 1.99707 -0.00058 0.00066 -0.01394 -0.01325 1.98382 A7 1.86574 -0.00024 -0.00100 0.00250 0.00193 1.86767 A8 2.16790 0.00034 0.00023 -0.00003 -0.00048 2.16742 A9 2.24896 -0.00013 0.00081 -0.00423 -0.00415 2.24481 A10 1.86930 -0.00005 -0.00002 0.00181 0.00111 1.87042 A11 2.25577 -0.00110 0.00055 -0.00452 -0.00680 2.24897 A12 2.15421 0.00131 -0.00122 0.01335 0.00925 2.16346 A13 1.73158 0.00004 0.00054 -0.00798 -0.00712 1.72446 A14 1.88168 -0.00090 -0.00011 -0.01341 -0.01321 1.86847 A15 2.02465 0.00024 -0.00044 -0.00015 -0.00092 2.02374 A16 1.71667 -0.00004 -0.00046 0.00529 0.00458 1.72124 A17 1.96017 0.00148 -0.00138 0.01931 0.01783 1.97800 A18 1.60460 -0.00116 -0.00155 0.00465 0.00287 1.60747 A19 1.96418 0.00113 -0.00004 0.01100 0.01105 1.97523 A20 1.97388 0.00056 0.00002 0.00585 0.00590 1.97978 A21 1.98680 0.00004 0.00087 -0.01026 -0.00936 1.97744 A22 1.99469 -0.00038 0.00058 -0.01126 -0.01063 1.98406 A23 1.92264 -0.00022 -0.00007 0.00099 0.00071 1.92334 A24 1.85507 0.00076 0.00002 0.00552 0.00520 1.86026 A25 2.03685 -0.00110 -0.00385 0.02370 0.01907 2.05592 A26 2.38216 0.00047 0.00336 -0.01993 -0.01756 2.36460 A27 1.85811 0.00023 -0.00138 0.00597 0.00433 1.86244 A28 2.03728 -0.00106 -0.00287 0.01614 0.01307 2.05034 A29 2.38251 0.00080 0.00457 -0.02631 -0.02185 2.36066 A30 2.11455 0.00046 -0.00201 0.01425 0.00812 2.12267 A31 2.01442 0.00306 0.00409 -0.01360 -0.01358 2.00084 A32 2.15394 -0.00341 -0.00254 0.00291 -0.00370 2.15024 A33 2.01989 -0.00837 -0.00331 -0.01488 -0.01819 2.00170 A34 1.90195 -0.00399 -0.00060 -0.02312 -0.02374 1.87821 A35 1.88101 0.00230 0.00147 0.01110 0.01254 1.89355 A36 1.89427 0.00124 0.00009 0.00513 0.00517 1.89944 A37 1.95324 0.00008 -0.00060 0.00221 0.00164 1.95488 A38 1.95722 0.00090 0.00025 0.00289 0.00312 1.96034 A39 1.87379 -0.00036 -0.00053 0.00274 0.00216 1.87596 A40 1.92845 0.00073 0.00024 0.00525 0.00548 1.93393 A41 1.92223 -0.00196 -0.00064 -0.01218 -0.01282 1.90942 A42 1.94174 0.00024 0.00037 0.00134 0.00170 1.94344 A43 1.88768 0.00054 0.00005 0.00263 0.00269 1.89037 A44 1.89394 -0.00024 -0.00005 -0.00020 -0.00026 1.89367 A45 1.88841 0.00072 0.00002 0.00333 0.00334 1.89176 A46 2.12282 -0.00136 -0.00178 0.00609 0.00027 2.12308 A47 2.00855 0.00416 0.00407 -0.01005 -0.01002 1.99853 A48 2.15171 -0.00274 -0.00280 0.00615 -0.00071 2.15100 A49 2.01307 -0.00557 -0.00332 -0.00127 -0.00459 2.00848 A50 1.88186 0.00143 0.00157 -0.00215 -0.00058 1.88128 A51 1.89529 -0.00047 -0.00054 0.00090 0.00036 1.89565 A52 1.90229 -0.00078 -0.00042 -0.00277 -0.00319 1.89910 A53 1.95207 -0.00036 -0.00043 0.00160 0.00117 1.95324 A54 1.95788 -0.00011 -0.00014 0.00090 0.00076 1.95864 A55 1.87327 0.00023 -0.00010 0.00144 0.00134 1.87461 A56 1.90789 0.00067 0.00033 0.00290 0.00323 1.91112 A57 1.94298 -0.00050 -0.00026 -0.00183 -0.00210 1.94089 A58 1.93821 -0.00042 -0.00031 -0.00120 -0.00151 1.93670 A59 1.89103 -0.00007 -0.00001 -0.00017 -0.00018 1.89085 A60 1.89009 -0.00007 0.00010 -0.00037 -0.00027 1.88981 A61 1.89229 0.00040 0.00018 0.00070 0.00088 1.89317 A62 3.75623 0.00028 0.00010 -0.00813 -0.00804 3.74819 A63 3.99384 0.00118 -0.00260 0.01424 0.01150 4.00534 D1 -0.63252 -0.00039 0.00132 -0.00335 -0.00213 -0.63465 D2 2.54290 0.00016 -0.00324 0.04800 0.04459 2.58749 D3 1.14923 0.00026 0.00474 -0.01406 -0.00936 1.13988 D4 -1.95853 0.00081 0.00018 0.03729 0.03736 -1.92117 D5 -2.86707 -0.00097 0.00397 -0.02928 -0.02532 -2.89239 D6 0.30835 -0.00043 -0.00059 0.02207 0.02140 0.32975 D7 0.94099 0.00048 -0.00029 0.00445 0.00418 0.94517 D8 -1.09860 0.00071 -0.00051 0.01087 0.01042 -1.08818 D9 2.99184 -0.00038 -0.00040 -0.00430 -0.00474 2.98710 D10 -0.96231 0.00013 0.00057 -0.00322 -0.00266 -0.96498 D11 -3.00191 0.00036 0.00035 0.00320 0.00358 -2.99833 D12 1.08853 -0.00073 0.00046 -0.01197 -0.01158 1.07696 D13 -3.12585 0.00047 -0.00040 0.00715 0.00676 -3.11909 D14 1.11774 0.00070 -0.00062 0.01357 0.01300 1.13074 D15 -1.07500 -0.00039 -0.00051 -0.00160 -0.00216 -1.07716 D16 -1.16499 -0.00038 -0.00677 0.04164 0.03487 -1.13012 D17 1.88458 -0.00056 -0.00307 0.00337 0.00007 1.88465 D18 0.61670 0.00063 -0.00375 0.03407 0.03033 0.64703 D19 -2.61692 0.00045 -0.00005 -0.00419 -0.00446 -2.62139 D20 2.82803 0.00086 -0.00578 0.05295 0.04720 2.87524 D21 -0.40558 0.00068 -0.00208 0.01468 0.01240 -0.39318 D22 0.00845 -0.00011 -0.00177 0.00135 -0.00039 0.00806 D23 3.05623 0.00197 -0.00784 0.12953 0.12098 -3.10597 D24 3.11411 -0.00067 0.00308 -0.05305 -0.04975 3.06436 D25 -0.12129 0.00141 -0.00299 0.07512 0.07162 -0.04967 D26 0.62224 0.00063 0.00184 -0.00186 0.00011 0.62235 D27 -1.15684 0.00087 0.00216 -0.00152 0.00074 -1.15610 D28 2.91158 -0.00055 0.00444 -0.01610 -0.01139 2.90019 D29 -2.43232 -0.00115 0.00727 -0.11963 -0.11280 -2.54512 D30 2.07179 -0.00090 0.00759 -0.11929 -0.11217 1.95962 D31 -0.14298 -0.00232 0.00987 -0.13387 -0.12430 -0.26728 D32 -0.93940 0.00008 0.00051 -0.00315 -0.00284 -0.94225 D33 1.08059 0.00077 -0.00011 0.00898 0.00861 1.08919 D34 -2.97233 0.00015 0.00114 -0.00922 -0.00817 -2.98050 D35 0.97517 -0.00086 0.00041 -0.01755 -0.01702 0.95815 D36 2.99516 -0.00017 -0.00021 -0.00542 -0.00557 2.98959 D37 -1.05775 -0.00078 0.00104 -0.02362 -0.02235 -1.08010 D38 1.12669 -0.00014 -0.00424 0.03301 0.02889 1.15557 D39 -2.13565 0.00073 -0.00656 0.09224 0.08665 -2.04900 D40 -0.66301 0.00003 -0.00463 0.04264 0.03782 -0.62519 D41 2.35783 0.00090 -0.00695 0.10187 0.09558 2.45341 D42 -2.90465 0.00057 -0.00591 0.03665 0.03046 -2.87419 D43 0.11619 0.00144 -0.00823 0.09587 0.08822 0.20441 D44 0.02652 -0.00049 0.00491 -0.04528 -0.04032 -0.01380 D45 -2.99553 -0.00008 0.00053 0.00021 0.00024 -2.99530 D46 -2.95814 -0.00146 0.00905 -0.12773 -0.11775 -3.07589 D47 0.30299 -0.00106 0.00467 -0.08224 -0.07720 0.22580 D48 0.22173 -0.00218 -0.00310 -0.06956 -0.07229 0.14944 D49 -2.93515 0.00264 0.00816 0.08585 0.09401 -2.84114 D50 -3.08858 -0.00100 -0.00715 0.01744 0.01029 -3.07829 D51 0.03772 0.00382 0.00411 0.17285 0.17659 0.21431 D52 0.19817 -0.00141 -0.00856 0.01223 0.00345 0.20162 D53 -2.96810 0.00348 0.00309 0.16795 0.17086 -2.79724 D54 -3.07183 -0.00177 -0.00378 -0.03750 -0.04110 -3.11293 D55 0.04509 0.00312 0.00787 0.11823 0.12631 0.17141 D56 3.10220 -0.00234 -0.00816 -0.06175 -0.06934 3.03286 D57 -0.06469 0.00274 0.00373 0.09808 0.10123 0.03655 D58 -3.13674 0.00040 -0.00054 0.01792 0.01742 -3.11932 D59 -1.01367 -0.00046 -0.00074 0.01367 0.01286 -1.00082 D60 1.01044 0.00098 -0.00054 0.02543 0.02493 1.03537 D61 0.92281 0.00066 -0.00069 0.03251 0.03182 0.95463 D62 3.00723 0.00054 -0.00089 0.03134 0.03045 3.03768 D63 -1.18212 0.00031 -0.00104 0.02834 0.02730 -1.15482 D64 -1.15576 0.00035 -0.00176 0.03242 0.03067 -1.12510 D65 0.92865 0.00023 -0.00195 0.03125 0.02929 0.95794 D66 3.02249 0.00000 -0.00210 0.02825 0.02614 3.04864 D67 3.02041 0.00011 -0.00082 0.02526 0.02445 3.04487 D68 -1.17836 0.00000 -0.00101 0.02409 0.02308 -1.15528 D69 0.91548 -0.00024 -0.00116 0.02109 0.01993 0.93541 D70 3.10467 -0.00250 -0.00724 -0.07005 -0.07710 3.02757 D71 -0.05250 0.00242 0.00415 0.08824 0.09221 0.03971 D72 3.10888 0.00039 -0.00081 0.02230 0.02149 3.13036 D73 -1.05604 0.00053 -0.00072 0.02348 0.02276 -1.03327 D74 0.97947 0.00011 -0.00135 0.02416 0.02281 1.00228 D75 3.06818 0.00018 -0.00070 0.01360 0.01290 3.08107 D76 -1.12649 0.00021 -0.00067 0.01412 0.01345 -1.11305 D77 0.98381 0.00010 -0.00083 0.01294 0.01211 0.99592 D78 0.98564 0.00005 -0.00079 0.01292 0.01213 0.99777 D79 3.07415 0.00008 -0.00076 0.01344 0.01268 3.08683 D80 -1.09873 -0.00003 -0.00092 0.01226 0.01134 -1.08739 D81 -1.12034 0.00009 -0.00026 0.00929 0.00903 -1.11131 D82 0.96817 0.00012 -0.00023 0.00981 0.00958 0.97775 D83 3.07848 0.00001 -0.00040 0.00864 0.00824 3.08672 Item Value Threshold Converged? Maximum Force 0.009086 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.671683 0.001800 NO RMS Displacement 0.144686 0.001200 NO Predicted change in Energy=-3.474448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050604 0.030397 0.003661 2 6 0 0.071966 -0.067950 1.537624 3 6 0 1.368324 -0.235469 1.816321 4 6 0 2.124186 -0.238965 0.476174 5 6 0 1.265172 0.812397 -0.284534 6 1 0 1.286416 1.804356 0.176981 7 1 0 1.503348 0.886353 -1.351609 8 6 0 1.676358 -1.506772 -0.295056 9 6 0 0.365670 -1.336833 -0.590253 10 6 0 -0.704615 -2.190312 -1.156985 11 8 0 -1.830520 -1.760961 -1.349901 12 8 0 -0.383242 -3.489768 -1.271234 13 6 0 -1.471275 -4.346939 -1.690410 14 6 0 -0.945066 -5.766837 -1.735329 15 1 0 -0.500681 -6.047500 -0.774777 16 1 0 -1.770892 -6.454317 -1.946301 17 1 0 -0.188275 -5.886607 -2.516110 18 1 0 -2.294612 -4.236919 -0.977189 19 1 0 -1.833319 -4.006855 -2.665525 20 6 0 2.705372 -2.525242 -0.606243 21 8 0 3.832375 -2.459215 -0.142606 22 8 0 2.352797 -3.399578 -1.565543 23 6 0 3.400567 -4.306815 -1.984113 24 6 0 2.824492 -5.220427 -3.048111 25 1 0 3.612165 -5.879390 -3.429864 26 1 0 2.021554 -5.842876 -2.642683 27 1 0 2.424708 -4.641535 -3.886852 28 1 0 4.242158 -3.717668 -2.363322 29 1 0 3.756483 -4.861545 -1.110937 30 1 0 3.205507 -0.132078 0.538941 31 1 0 1.844055 -0.374378 2.779855 32 1 0 -0.772889 -0.078628 2.216669 33 1 0 -0.995609 0.404803 -0.383062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541991 0.000000 3 C 2.317278 1.336517 0.000000 4 C 2.241770 2.316793 1.538615 0.000000 5 C 1.557513 2.349258 2.349948 1.556259 0.000000 6 H 2.228137 2.613765 2.618212 2.228573 1.094272 7 H 2.232529 3.362621 3.363406 2.234406 1.095831 8 C 2.331205 2.828957 2.483749 1.550058 2.355362 9 C 1.547687 2.494832 2.830179 2.331300 2.349842 10 C 2.589667 3.516876 4.118135 3.804875 3.695604 11 O 2.865169 3.850135 4.752335 4.614187 4.164190 12 O 3.758665 4.450363 4.815749 4.461877 4.711630 13 C 4.904003 5.577772 6.104479 5.873404 6.006943 14 C 6.118175 6.650104 6.968645 6.698389 7.090576 15 H 6.144051 6.436625 6.632245 6.495682 7.100476 16 H 6.986648 7.504634 7.917453 7.724676 8.048868 17 H 6.432661 7.096284 7.288917 6.796845 7.208959 18 H 4.920124 5.413435 6.101835 6.133651 6.216705 19 H 5.157715 6.067252 6.675388 6.303103 6.204430 20 C 3.807712 4.191572 3.591597 2.595470 3.649315 21 O 4.614876 4.762562 3.854087 2.868851 4.161023 22 O 4.472522 5.092305 4.734741 3.769661 4.534825 23 C 5.888398 6.438182 5.928673 4.922353 5.801276 24 C 6.719422 7.426532 7.115682 6.142147 6.816435 25 H 7.754389 8.425069 8.025654 7.020371 7.757673 26 H 6.767001 7.390915 7.193917 6.414173 7.101101 27 H 6.564313 7.475160 7.283924 6.205557 6.638267 28 H 6.170770 6.777044 6.152564 4.964868 5.805626 29 H 6.298200 6.600689 5.972664 5.152820 6.251654 30 H 3.303813 3.289462 2.240007 1.088402 2.309771 31 H 3.385384 2.185712 1.083519 2.324599 3.336769 32 H 2.330448 1.083973 2.183958 3.383501 3.347184 33 H 1.087553 2.247720 3.291719 3.299371 2.299342 6 7 8 9 10 6 H 0.000000 7 H 1.796212 0.000000 8 C 3.367261 2.621695 0.000000 9 C 3.362066 2.610849 1.354224 0.000000 10 C 4.658438 3.791945 2.622819 1.481594 0.000000 11 O 4.975755 4.257106 3.670899 2.362244 1.220337 12 O 5.736970 4.766142 3.021116 2.379019 1.343472 13 C 6.995029 6.029138 4.463312 3.693974 2.350180 14 C 8.121539 7.099782 5.205228 4.759638 3.630954 15 H 8.108711 7.240662 5.058442 4.793224 3.881439 16 H 9.058760 8.059760 6.252067 5.708975 4.465613 17 H 8.281205 7.077474 5.252893 4.971541 3.971955 18 H 7.117083 6.388474 4.866991 3.954404 2.597887 19 H 7.182114 6.066564 4.918066 4.033773 2.617154 20 C 4.623018 3.693157 1.480874 2.624266 3.470375 21 O 4.976151 4.251926 2.361948 3.671263 4.656775 22 O 5.590571 4.374532 2.377902 3.025686 3.313157 23 C 6.818091 5.564934 3.696762 4.469254 4.692147 24 C 7.881273 6.474279 4.763271 5.212405 5.021210 25 H 8.801045 7.385224 5.717881 6.264020 6.116361 26 H 8.183587 6.871530 4.942905 5.221000 4.793800 27 H 7.704542 6.150927 4.825740 5.101790 4.822171 28 H 6.758869 5.451757 3.968516 4.882552 5.315885 29 H 7.224555 6.178419 4.030767 4.918568 5.199904 30 H 2.750219 2.740205 2.218926 3.284994 4.733027 31 H 3.439884 4.332958 3.281084 3.803889 5.029119 32 H 3.456399 4.341090 3.787766 3.279971 3.980630 33 H 2.734966 2.723007 3.286529 2.220204 2.723647 11 12 13 14 15 11 O 0.000000 12 O 2.256009 0.000000 13 C 2.632923 1.447158 0.000000 14 C 4.120634 2.390831 1.514934 0.000000 15 H 4.524783 2.608114 2.161561 1.094947 0.000000 16 H 4.731473 3.342131 2.143897 1.095046 1.775219 17 H 4.591075 2.707871 2.167591 1.093936 1.776436 18 H 2.546500 2.073170 1.094838 2.176396 2.556827 19 H 2.602867 2.077053 1.094341 2.179861 3.084653 20 C 4.659556 3.303340 4.683842 5.010835 4.765866 21 O 5.832110 4.484113 5.838485 6.025038 5.661343 22 O 4.497967 2.753299 3.941651 4.063083 3.972296 23 C 5.852168 3.936111 4.880852 4.591087 4.439844 24 C 6.043257 4.054877 4.589112 4.028837 4.112040 25 H 7.135161 5.131594 5.587081 4.863381 4.898290 26 H 5.759496 3.633323 3.917207 3.103210 3.145252 27 H 5.730688 4.006570 4.482168 4.153400 4.496626 28 H 6.460120 4.758037 5.787237 5.612554 5.517799 29 H 6.394163 4.364033 5.284890 4.828455 4.432035 30 H 5.619835 5.237359 6.678873 7.358673 7.103091 31 H 5.699123 5.574749 6.837830 7.566022 7.093484 32 H 4.082799 4.894198 5.828506 6.928467 6.682087 33 H 2.514435 4.041228 4.951208 6.318252 6.483101 16 17 18 19 20 16 H 0.000000 17 H 1.775290 0.000000 18 H 2.475947 3.086487 0.000000 19 H 2.551715 2.502391 1.765276 0.000000 20 C 6.104942 4.829033 5.297856 5.199570 0.000000 21 O 7.114124 5.791906 6.434029 6.392214 1.220433 22 O 5.145990 3.680481 4.758751 4.370619 1.345001 23 C 5.599748 3.957089 5.783930 5.286574 2.357080 24 C 4.884058 3.131068 5.609031 4.828492 3.638809 25 H 5.613271 3.908752 6.603283 5.808950 4.477212 26 H 3.904031 2.213883 4.897169 4.269841 3.952391 27 H 4.965378 3.202627 5.558942 4.474958 3.914061 28 H 6.619662 4.935218 6.702265 6.089859 2.621244 29 H 5.812626 4.311192 6.084718 5.864565 2.611104 30 H 8.420907 7.346135 7.028490 7.118445 2.699780 31 H 8.507058 7.909632 6.794348 7.508004 4.102894 32 H 7.679566 7.514892 5.459648 6.355415 5.104219 33 H 7.077591 6.692049 4.856539 5.037273 4.725699 21 22 23 24 25 21 O 0.000000 22 O 2.257916 0.000000 23 C 2.644094 1.447792 0.000000 24 C 4.133048 2.394994 1.516127 0.000000 25 H 4.748912 3.348309 2.146617 1.095626 0.000000 26 H 4.580243 2.690662 2.166766 1.093858 1.775114 27 H 4.556691 2.633649 2.164430 1.094728 1.775156 28 H 2.585190 2.075408 1.095066 2.176464 2.491475 29 H 2.591258 2.077101 1.094000 2.179460 2.536584 30 H 2.504603 3.979010 4.881831 6.237260 6.996312 31 H 4.103747 5.319129 6.370414 7.642685 8.484809 32 H 5.695774 5.924842 7.276117 8.191286 9.206568 33 H 5.618705 5.204171 6.639960 7.303346 8.366939 26 27 28 29 30 26 H 0.000000 27 H 1.775869 0.000000 28 H 3.086362 2.545153 0.000000 29 H 2.513808 3.086703 1.764313 0.000000 30 H 6.643620 6.366514 4.728026 5.039199 0.000000 31 H 7.703239 7.936673 6.586407 6.239416 2.633241 32 H 8.040446 8.264244 7.705170 7.380005 4.318017 33 H 7.296756 7.031404 6.953446 7.130680 4.334479 31 32 33 31 H 0.000000 32 H 2.693148 0.000000 33 H 4.321442 2.653660 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.501743 -0.981884 0.486757 2 6 0 3.169669 -0.819796 -0.893583 3 6 0 3.132943 0.481705 -1.195286 4 6 0 2.452730 1.201784 -0.017945 5 6 0 3.011027 0.333709 1.146826 6 1 0 4.100855 0.377257 1.235201 7 1 0 2.544131 0.544321 2.115587 8 6 0 0.979649 0.720821 0.019273 9 6 0 1.010659 -0.595416 0.336262 10 6 0 0.012397 -1.688956 0.388842 11 8 0 0.315412 -2.815136 0.748177 12 8 0 -1.181211 -1.383973 -0.147071 13 6 0 -2.109559 -2.491390 -0.224955 14 6 0 -3.378239 -1.981047 -0.876895 15 1 0 -3.158598 -1.514295 -1.842716 16 1 0 -4.062105 -2.819125 -1.047420 17 1 0 -3.883872 -1.246430 -0.243358 18 1 0 -1.644253 -3.294411 -0.805745 19 1 0 -2.286501 -2.875612 0.784325 20 6 0 -0.082143 1.730814 -0.194029 21 8 0 0.179141 2.870300 -0.544399 22 8 0 -1.307783 1.344101 0.202568 23 6 0 -2.326171 2.371137 0.137863 24 6 0 -3.632686 1.757844 0.602118 25 1 0 -4.411282 2.528390 0.623196 26 1 0 -3.956642 0.959610 -0.071973 27 1 0 -3.533864 1.341936 1.609930 28 1 0 -2.019104 3.208364 0.773418 29 1 0 -2.386042 2.744351 -0.888764 30 1 0 2.552950 2.285420 -0.000358 31 1 0 3.476664 0.981313 -2.093207 32 1 0 3.513619 -1.646462 -1.504582 33 1 0 2.657468 -1.932923 0.990785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6019918 0.4028579 0.2673748 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1253.4717777864 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 5.83D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.005345 -0.000311 -0.007657 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.866479300 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.002776134 0.000309163 -0.000341024 2 6 0.000346367 -0.003361097 -0.000602244 3 6 -0.001139954 0.001904446 0.000106798 4 6 -0.001112858 -0.002911177 0.001226522 5 6 0.000636135 0.001349003 -0.001038141 6 1 0.000224772 -0.000210894 0.000056461 7 1 0.000201735 -0.000182851 0.000021954 8 6 -0.000057184 0.002888246 -0.001627791 9 6 -0.001263012 -0.001521634 0.004495010 10 6 -0.002958069 -0.001341784 0.011426266 11 8 0.001554405 0.000720142 -0.005497371 12 8 -0.001387222 -0.000002951 -0.003936156 13 6 0.000846545 0.000315972 0.000617932 14 6 -0.000634951 -0.000917374 0.000037666 15 1 -0.000271485 -0.000018020 -0.000048980 16 1 0.000060668 -0.000677306 -0.000382086 17 1 -0.000316502 0.000173500 0.000249371 18 1 -0.000020912 -0.000057011 -0.000024255 19 1 -0.000359049 -0.000261721 -0.000128491 20 6 0.003957587 0.007667824 -0.009531240 21 8 -0.002157949 -0.004271657 0.004222080 22 8 0.001085222 -0.002910402 0.002051518 23 6 -0.000686769 0.000681601 0.000251842 24 6 0.000583608 -0.000212016 -0.000305556 25 1 -0.000123906 -0.000205100 -0.000053441 26 1 0.000438694 0.000149873 -0.000002078 27 1 0.000085342 0.000115634 0.000008957 28 1 -0.000025353 0.000236409 0.000099654 29 1 0.000212417 -0.000372083 0.000074980 30 1 -0.000112758 0.002173504 -0.001311764 31 1 -0.000397757 -0.001087512 0.000342472 32 1 0.000050871 0.000878931 0.000113945 33 1 -0.000034810 0.000958343 -0.000572809 ------------------------------------------------------------------- Cartesian Forces: Max 0.011426266 RMS 0.002250778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006278014 RMS 0.001526184 Search for a local minimum. Step number 6 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.36D-03 DEPred=-3.47D-03 R= 3.91D-01 Trust test= 3.91D-01 RLast= 5.12D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00503 0.00535 0.00610 0.00935 Eigenvalues --- 0.00979 0.01076 0.01158 0.01165 0.01335 Eigenvalues --- 0.01459 0.01648 0.01891 0.02124 0.02443 Eigenvalues --- 0.02480 0.03790 0.03987 0.04671 0.05139 Eigenvalues --- 0.05316 0.05342 0.05462 0.05596 0.05615 Eigenvalues --- 0.05627 0.05646 0.05790 0.05808 0.06413 Eigenvalues --- 0.06630 0.07021 0.08525 0.09319 0.11311 Eigenvalues --- 0.11322 0.11713 0.12158 0.13619 0.13632 Eigenvalues --- 0.15873 0.15901 0.15995 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16090 0.17343 0.20040 Eigenvalues --- 0.20304 0.20706 0.21282 0.21891 0.22117 Eigenvalues --- 0.24430 0.24764 0.24852 0.24865 0.24994 Eigenvalues --- 0.24999 0.25351 0.27450 0.27923 0.30238 Eigenvalues --- 0.30496 0.30615 0.31165 0.32996 0.34080 Eigenvalues --- 0.34531 0.34579 0.34647 0.34658 0.34682 Eigenvalues --- 0.34714 0.34732 0.34820 0.34884 0.34913 Eigenvalues --- 0.34993 0.35546 0.35720 0.35793 0.37952 Eigenvalues --- 0.39568 0.39674 0.50030 0.53630 0.56445 Eigenvalues --- 0.57027 0.86541 0.89308 RFO step: Lambda=-3.59776189D-03 EMin= 4.49368358D-03 Quartic linear search produced a step of -0.34136. Iteration 1 RMS(Cart)= 0.14914511 RMS(Int)= 0.00511360 Iteration 2 RMS(Cart)= 0.00790384 RMS(Int)= 0.00013431 Iteration 3 RMS(Cart)= 0.00005574 RMS(Int)= 0.00013120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91394 -0.00041 -0.00103 -0.00200 -0.00293 2.91102 R2 2.94327 -0.00041 0.00038 0.00051 0.00074 2.94401 R3 2.92470 -0.00040 -0.00071 -0.00030 -0.00105 2.92365 R4 2.05518 0.00056 -0.00012 0.00225 0.00212 2.05730 R5 2.52565 -0.00151 0.00029 -0.00351 -0.00318 2.52247 R6 2.04841 0.00002 -0.00056 0.00177 0.00121 2.04962 R7 2.90756 0.00037 -0.00284 0.01300 0.01008 2.91764 R8 2.04755 0.00027 -0.00023 0.00176 0.00153 2.04908 R9 2.94090 -0.00050 -0.00279 -0.00022 -0.00296 2.93794 R10 2.92919 -0.00056 -0.00059 0.00255 0.00201 2.93120 R11 2.05678 0.00003 -0.00082 0.00185 0.00103 2.05781 R12 2.06787 -0.00016 -0.00061 0.00176 0.00115 2.06903 R13 2.07082 0.00001 0.00010 -0.00010 0.00000 2.07082 R14 2.55911 0.00229 0.00560 -0.01199 -0.00635 2.55277 R15 2.79845 0.00241 0.00547 -0.01084 -0.00537 2.79308 R16 2.79981 0.00282 0.00593 -0.01103 -0.00510 2.79471 R17 2.30610 -0.00031 0.00316 -0.01057 -0.00741 2.29869 R18 2.53879 0.00119 0.00350 -0.00967 -0.00617 2.53263 R19 2.73473 0.00129 0.00237 -0.00396 -0.00159 2.73314 R20 2.86281 0.00094 0.00255 -0.00540 -0.00285 2.85996 R21 2.06894 0.00000 -0.00083 0.00303 0.00220 2.07115 R22 2.06800 0.00015 -0.00090 0.00324 0.00234 2.07034 R23 2.06915 -0.00015 -0.00078 0.00214 0.00135 2.07051 R24 2.06934 0.00045 0.00073 -0.00090 -0.00017 2.06917 R25 2.06724 -0.00042 -0.00093 0.00207 0.00114 2.06838 R26 2.30628 -0.00062 0.00294 -0.01000 -0.00706 2.29922 R27 2.54168 -0.00027 0.00236 -0.00785 -0.00550 2.53619 R28 2.73593 0.00008 0.00064 -0.00143 -0.00079 2.73514 R29 2.86506 -0.00003 -0.00055 0.00136 0.00081 2.86588 R30 2.06937 0.00007 -0.00045 0.00187 0.00142 2.07080 R31 2.06736 0.00032 -0.00068 0.00304 0.00236 2.06972 R32 2.07043 0.00005 -0.00064 0.00226 0.00162 2.07206 R33 2.06709 -0.00041 -0.00038 0.00027 -0.00011 2.06699 R34 2.06874 0.00002 -0.00028 0.00113 0.00085 2.06958 A1 1.72030 0.00062 0.00124 0.00633 0.00761 1.72791 A2 1.87971 -0.00104 -0.00304 -0.01011 -0.01332 1.86639 A3 2.03171 0.00009 0.00236 -0.00571 -0.00341 2.02830 A4 1.71663 0.00153 0.00252 0.01016 0.01267 1.72930 A5 2.08911 -0.00078 -0.00810 0.01118 0.00309 2.09220 A6 1.98382 -0.00023 0.00452 -0.00928 -0.00483 1.97899 A7 1.86767 0.00031 -0.00066 -0.00252 -0.00321 1.86446 A8 2.16742 -0.00014 0.00016 0.00119 0.00154 2.16897 A9 2.24481 -0.00010 0.00142 -0.00091 0.00067 2.24547 A10 1.87042 -0.00053 -0.00038 -0.00076 -0.00114 1.86928 A11 2.24897 -0.00016 0.00232 -0.00917 -0.00640 2.24257 A12 2.16346 0.00069 -0.00316 0.00756 0.00485 2.16831 A13 1.72446 0.00071 0.00243 0.00099 0.00344 1.72790 A14 1.86847 -0.00023 0.00451 -0.00436 0.00001 1.86848 A15 2.02374 0.00054 0.00031 0.00836 0.00866 2.03240 A16 1.72124 0.00064 -0.00156 0.00029 -0.00125 1.71999 A17 1.97800 0.00017 -0.00609 0.02120 0.01498 1.99299 A18 1.60747 -0.00072 -0.00098 -0.00468 -0.00566 1.60181 A19 1.97523 0.00010 -0.00377 0.01122 0.00746 1.98269 A20 1.97978 0.00046 -0.00201 0.00737 0.00527 1.98505 A21 1.97744 -0.00004 0.00320 -0.00728 -0.00405 1.97339 A22 1.98406 0.00021 0.00363 -0.00975 -0.00610 1.97796 A23 1.92334 -0.00007 -0.00024 0.00222 0.00197 1.92531 A24 1.86026 -0.00032 -0.00177 0.00192 -0.00002 1.86024 A25 2.05592 -0.00489 -0.00651 -0.00079 -0.00735 2.04857 A26 2.36460 0.00524 0.00599 0.00342 0.00943 2.37403 A27 1.86244 -0.00115 -0.00148 -0.00101 -0.00260 1.85983 A28 2.05034 -0.00440 -0.00446 -0.00219 -0.00655 2.04379 A29 2.36066 0.00569 0.00746 0.00343 0.01103 2.37169 A30 2.12267 -0.00197 -0.00277 0.00274 0.00020 2.12287 A31 2.00084 0.00605 0.00464 0.01373 0.01859 2.01942 A32 2.15024 -0.00338 0.00126 -0.01213 -0.01066 2.13959 A33 2.00170 -0.00087 0.00621 -0.02541 -0.01920 1.98250 A34 1.87821 0.00212 0.00810 -0.01657 -0.00846 1.86975 A35 1.89355 -0.00059 -0.00428 0.01358 0.00930 1.90285 A36 1.89944 -0.00055 -0.00176 0.00479 0.00304 1.90248 A37 1.95488 -0.00067 -0.00056 -0.00205 -0.00261 1.95228 A38 1.96034 -0.00053 -0.00107 0.00176 0.00071 1.96105 A39 1.87596 0.00019 -0.00074 -0.00063 -0.00137 1.87459 A40 1.93393 -0.00009 -0.00187 0.00526 0.00339 1.93732 A41 1.90942 0.00083 0.00437 -0.00965 -0.00528 1.90414 A42 1.94344 -0.00035 -0.00058 0.00057 -0.00001 1.94343 A43 1.89037 -0.00026 -0.00092 0.00221 0.00129 1.89166 A44 1.89367 0.00017 0.00009 0.00004 0.00013 1.89380 A45 1.89176 -0.00032 -0.00114 0.00165 0.00050 1.89226 A46 2.12308 -0.00187 -0.00009 -0.00329 -0.00341 2.11967 A47 1.99853 0.00628 0.00342 0.01852 0.02190 2.02043 A48 2.15100 -0.00364 0.00024 -0.00943 -0.00923 2.14177 A49 2.00848 -0.00353 0.00157 -0.01922 -0.01765 1.99083 A50 1.88128 0.00154 0.00020 0.00698 0.00718 1.88846 A51 1.89565 -0.00074 -0.00012 -0.00379 -0.00391 1.89174 A52 1.89910 -0.00027 0.00109 -0.00253 -0.00145 1.89765 A53 1.95324 -0.00041 -0.00040 -0.00172 -0.00211 1.95113 A54 1.95864 -0.00032 -0.00026 0.00038 0.00012 1.95876 A55 1.87461 0.00016 -0.00046 0.00038 -0.00008 1.87453 A56 1.91112 0.00034 -0.00110 0.00476 0.00366 1.91478 A57 1.94089 -0.00020 0.00072 -0.00330 -0.00258 1.93831 A58 1.93670 -0.00016 0.00052 -0.00238 -0.00187 1.93483 A59 1.89085 -0.00014 0.00006 -0.00102 -0.00095 1.88989 A60 1.88981 -0.00003 0.00009 0.00008 0.00017 1.88999 A61 1.89317 0.00020 -0.00030 0.00193 0.00163 1.89479 A62 3.74819 0.00125 0.00274 0.00935 0.01210 3.76030 A63 4.00534 0.00133 -0.00393 0.03091 0.02702 4.03236 D1 -0.63465 0.00009 0.00073 -0.00364 -0.00290 -0.63755 D2 2.58749 -0.00073 -0.01522 0.02378 0.00857 2.59606 D3 1.13988 0.00173 0.00319 0.00729 0.01036 1.15024 D4 -1.92117 0.00091 -0.01275 0.03471 0.02183 -1.89934 D5 -2.89239 0.00055 0.00864 -0.01923 -0.01061 -2.90300 D6 0.32975 -0.00027 -0.00730 0.00819 0.00086 0.33061 D7 0.94517 -0.00048 -0.00143 0.00279 0.00135 0.94652 D8 -1.08818 -0.00010 -0.00356 0.01039 0.00682 -1.08136 D9 2.98710 -0.00048 0.00162 -0.00857 -0.00699 2.98011 D10 -0.96498 0.00014 0.00091 0.00977 0.01074 -0.95424 D11 -2.99833 0.00052 -0.00122 0.01737 0.01621 -2.98212 D12 1.07696 0.00014 0.00395 -0.00160 0.00240 1.07935 D13 -3.11909 -0.00032 -0.00231 0.00752 0.00519 -3.11390 D14 1.13074 0.00005 -0.00444 0.01512 0.01066 1.14141 D15 -1.07716 -0.00033 0.00074 -0.00385 -0.00315 -1.08031 D16 -1.13012 -0.00215 -0.01190 -0.02692 -0.03874 -1.16886 D17 1.88465 -0.00073 -0.00002 -0.02510 -0.02506 1.85958 D18 0.64703 -0.00117 -0.01035 -0.01871 -0.02911 0.61792 D19 -2.62139 0.00026 0.00152 -0.01689 -0.01544 -2.63682 D20 2.87524 -0.00121 -0.01611 -0.00326 -0.01942 2.85582 D21 -0.39318 0.00021 -0.00423 -0.00144 -0.00575 -0.39893 D22 0.00806 -0.00014 0.00013 0.00249 0.00256 0.01061 D23 -3.10597 -0.00024 -0.04130 0.09808 0.05677 -3.04920 D24 3.06436 0.00072 0.01698 -0.02642 -0.00954 3.05482 D25 -0.04967 0.00063 -0.02445 0.06917 0.04467 -0.00500 D26 0.62235 0.00017 -0.00004 -0.00094 -0.00098 0.62137 D27 -1.15610 -0.00071 -0.00025 -0.00062 -0.00084 -1.15694 D28 2.90019 -0.00115 0.00389 -0.03185 -0.02800 2.87219 D29 -2.54512 0.00025 0.03851 -0.09100 -0.05252 -2.59764 D30 1.95962 -0.00063 0.03829 -0.09068 -0.05238 1.90724 D31 -0.26728 -0.00108 0.04243 -0.12191 -0.07954 -0.34682 D32 -0.94225 0.00032 0.00097 0.00298 0.00394 -0.93831 D33 1.08919 0.00005 -0.00294 0.01133 0.00845 1.09764 D34 -2.98050 0.00011 0.00279 -0.00035 0.00246 -2.97803 D35 0.95815 0.00037 0.00581 -0.00126 0.00441 0.96256 D36 2.98959 0.00011 0.00190 0.00709 0.00892 2.99851 D37 -1.08010 0.00016 0.00763 -0.00459 0.00294 -1.07717 D38 1.15557 -0.00057 -0.00986 -0.01653 -0.02634 1.12924 D39 -2.04900 0.00010 -0.02958 0.04316 0.01297 -2.03603 D40 -0.62519 -0.00150 -0.01291 -0.01672 -0.02959 -0.65478 D41 2.45341 -0.00084 -0.03263 0.04297 0.00972 2.46314 D42 -2.87419 0.00009 -0.01040 0.00681 -0.00331 -2.87750 D43 0.20441 0.00075 -0.03011 0.06650 0.03601 0.24042 D44 -0.01380 0.00166 0.01376 0.02190 0.03559 0.02179 D45 -2.99530 0.00115 -0.00008 0.02034 0.02040 -2.97489 D46 -3.07589 0.00145 0.04020 -0.05318 -0.01363 -3.08952 D47 0.22580 0.00094 0.02635 -0.05475 -0.02882 0.19698 D48 0.14944 0.00449 0.02468 0.14489 0.16955 0.31899 D49 -2.84114 -0.00068 -0.03209 0.10449 0.07224 -2.76890 D50 -3.07829 0.00494 -0.00351 0.22637 0.22302 -2.85528 D51 0.21431 -0.00024 -0.06028 0.18597 0.12570 0.34001 D52 0.20162 0.00373 -0.00118 0.16060 0.15971 0.36132 D53 -2.79724 -0.00128 -0.05833 0.12892 0.07052 -2.72671 D54 -3.11293 0.00461 0.01403 0.16244 0.17654 -2.93639 D55 0.17141 -0.00039 -0.04312 0.13076 0.08736 0.25876 D56 3.03286 0.00199 0.02367 0.01487 0.03818 3.07104 D57 0.03655 -0.00325 -0.03456 -0.01878 -0.05298 -0.01643 D58 -3.11932 0.00034 -0.00595 0.02400 0.01805 -3.10127 D59 -1.00082 0.00043 -0.00439 0.01966 0.01527 -0.98554 D60 1.03537 0.00003 -0.00851 0.02900 0.02049 1.05586 D61 0.95463 -0.00002 -0.01086 0.03163 0.02077 0.97540 D62 3.03768 0.00014 -0.01039 0.03149 0.02110 3.05878 D63 -1.15482 0.00006 -0.00932 0.02761 0.01829 -1.13653 D64 -1.12510 -0.00025 -0.01047 0.02675 0.01628 -1.10882 D65 0.95794 -0.00009 -0.01000 0.02661 0.01661 0.97456 D66 3.04864 -0.00017 -0.00892 0.02272 0.01380 3.06244 D67 3.04487 0.00037 -0.00835 0.02777 0.01942 3.06429 D68 -1.15528 0.00053 -0.00788 0.02763 0.01975 -1.13552 D69 0.93541 0.00045 -0.00680 0.02375 0.01694 0.95236 D70 3.02757 0.00209 0.02632 0.01235 0.03852 3.06609 D71 0.03971 -0.00337 -0.03148 -0.02943 -0.06077 -0.02106 D72 3.13036 0.00059 -0.00733 0.03622 0.02888 -3.12394 D73 -1.03327 0.00058 -0.00777 0.03606 0.02829 -1.00499 D74 1.00228 0.00021 -0.00779 0.03305 0.02527 1.02755 D75 3.08107 -0.00016 -0.00440 0.00819 0.00379 3.08486 D76 -1.11305 -0.00024 -0.00459 0.00794 0.00334 -1.10970 D77 0.99592 -0.00023 -0.00413 0.00653 0.00240 0.99831 D78 0.99777 0.00000 -0.00414 0.00940 0.00526 1.00302 D79 3.08683 -0.00008 -0.00433 0.00914 0.00481 3.09164 D80 -1.08739 -0.00007 -0.00387 0.00774 0.00386 -1.08352 D81 -1.11131 0.00032 -0.00308 0.00986 0.00678 -1.10453 D82 0.97775 0.00024 -0.00327 0.00961 0.00634 0.98409 D83 3.08672 0.00025 -0.00281 0.00820 0.00539 3.09210 Item Value Threshold Converged? Maximum Force 0.006278 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.688358 0.001800 NO RMS Displacement 0.148421 0.001200 NO Predicted change in Energy=-2.832066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047276 0.004488 -0.014312 2 6 0 0.074608 -0.109277 1.517082 3 6 0 1.370263 -0.278202 1.790072 4 6 0 2.123926 -0.262758 0.442658 5 6 0 1.263612 0.794456 -0.305157 6 1 0 1.293517 1.782561 0.165506 7 1 0 1.503529 0.873601 -1.371470 8 6 0 1.675977 -1.522533 -0.343653 9 6 0 0.359096 -1.367792 -0.601955 10 6 0 -0.725201 -2.219278 -1.137119 11 8 0 -1.800233 -1.753094 -1.463682 12 8 0 -0.466586 -3.533721 -1.176069 13 6 0 -1.588630 -4.331470 -1.619297 14 6 0 -1.158693 -5.781035 -1.553160 15 1 0 -0.812687 -6.042459 -0.546971 16 1 0 -2.012716 -6.419719 -1.801467 17 1 0 -0.352368 -5.990316 -2.263134 18 1 0 -2.448377 -4.130821 -0.969834 19 1 0 -1.865725 -4.024808 -2.633924 20 6 0 2.708445 -2.534464 -0.651212 21 8 0 3.763610 -2.568874 -0.046408 22 8 0 2.430911 -3.359050 -1.673096 23 6 0 3.506048 -4.269104 -2.005923 24 6 0 3.063207 -5.114637 -3.184442 25 1 0 3.882244 -5.774301 -3.494767 26 1 0 2.202893 -5.736503 -2.920728 27 1 0 2.788971 -4.483201 -4.036200 28 1 0 4.398461 -3.678430 -2.241556 29 1 0 3.738398 -4.876235 -1.124463 30 1 0 3.203384 -0.128142 0.492247 31 1 0 1.838055 -0.474085 2.748493 32 1 0 -0.770282 -0.137950 2.196583 33 1 0 -0.998307 0.373082 -0.394961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540443 0.000000 3 C 2.311955 1.334834 0.000000 4 C 2.234807 2.318976 1.543946 0.000000 5 C 1.557905 2.356060 2.356259 1.554693 0.000000 6 H 2.234190 2.625176 2.625234 2.224797 1.094883 7 H 2.236567 3.369213 3.367456 2.228737 1.095832 8 C 2.325911 2.832669 2.488896 1.551122 2.353714 9 C 1.547131 2.480949 2.816284 2.329580 2.362532 10 C 2.581746 3.483760 4.089890 3.800158 3.705420 11 O 2.874478 3.886144 4.776428 4.610235 4.149619 12 O 3.747588 4.390076 4.771835 4.475515 4.741855 13 C 4.873630 5.516352 6.066945 5.881254 6.011436 14 C 6.088971 6.566297 6.917658 6.723858 7.117736 15 H 6.118426 6.344309 6.591942 6.558049 7.149329 16 H 6.951784 7.429088 7.877939 7.749585 8.063348 17 H 6.409988 7.004209 7.212778 6.801343 7.244184 18 H 4.876380 5.359386 6.086195 6.153292 6.203146 19 H 5.138515 6.027198 6.639308 6.287741 6.200097 20 C 3.800778 4.185705 3.583478 2.588216 3.645409 21 O 4.598486 4.701368 3.787868 2.871571 4.198682 22 O 4.495149 5.127419 4.755011 3.762670 4.526087 23 C 5.903915 6.441312 5.907491 4.894550 5.793166 24 C 6.777187 7.489304 7.141635 6.130158 6.815146 25 H 7.806990 8.468130 8.027869 6.998008 7.757540 26 H 6.816853 7.475922 7.257958 6.424989 7.097668 27 H 6.660272 7.572180 7.323946 6.189879 6.640863 28 H 6.187817 6.749957 6.081575 4.903605 5.795139 29 H 6.275764 6.566963 5.936707 5.132891 6.241200 30 H 3.292565 3.292398 2.251044 1.088949 2.291234 31 H 3.378845 2.181560 1.084329 2.333078 3.356182 32 H 2.330469 1.084612 2.183313 3.386483 3.356309 33 H 1.088676 2.244933 3.287654 3.294577 2.302585 6 7 8 9 10 6 H 0.000000 7 H 1.797945 0.000000 8 C 3.365883 2.612969 0.000000 9 C 3.374442 2.631677 1.350866 0.000000 10 C 4.667630 3.819432 2.623109 1.478895 0.000000 11 O 4.972565 4.221714 3.659462 2.356636 1.216415 12 O 5.758527 4.831565 3.054238 2.388013 1.340208 13 C 6.990970 6.059342 4.491664 3.689445 2.332242 14 C 8.134810 7.169702 5.256719 4.762897 3.612079 15 H 8.134781 7.340064 5.163769 4.819607 3.869449 16 H 9.059666 8.108106 6.301912 5.708440 4.443281 17 H 8.308119 7.166085 5.268744 4.963207 3.953180 18 H 7.089348 6.389297 4.919915 3.956206 2.579014 19 H 7.179355 6.077834 4.904117 4.017270 2.607902 20 C 4.615816 3.685852 1.478034 2.623546 3.482151 21 O 5.008119 4.326014 2.354017 3.652663 4.632634 22 O 5.577660 4.343542 2.389589 3.066736 3.398146 23 C 6.799489 5.555181 3.695396 4.504669 4.781221 24 C 7.869263 6.448137 4.785154 5.293421 5.189091 25 H 8.786653 7.373011 5.733643 6.340210 6.278952 26 H 8.178516 6.825158 4.967544 5.278440 4.911808 27 H 7.690935 6.119516 4.862017 5.234893 5.087182 28 H 6.727336 5.464309 3.957505 4.933945 5.440664 29 H 7.209787 6.173838 4.013796 4.899171 5.194545 30 H 2.721238 2.714119 2.230701 3.289982 4.739353 31 H 3.472866 4.347673 3.269080 3.769818 4.971314 32 H 3.474608 4.350225 3.788675 3.258807 3.930335 33 H 2.748311 2.731899 3.278382 2.217212 2.710299 11 12 13 14 15 11 O 0.000000 12 O 2.243204 0.000000 13 C 2.591720 1.446318 0.000000 14 C 4.079692 2.381519 1.513426 0.000000 15 H 4.496027 2.609467 2.163205 1.095664 0.000000 16 H 4.683656 3.333260 2.138649 1.094955 1.776557 17 H 4.548569 2.688794 2.166711 1.094541 1.777590 18 H 2.513476 2.080037 1.096005 2.174111 2.551206 19 H 2.556254 2.079446 1.095578 2.179972 3.087908 20 C 4.647454 3.369690 4.757233 5.129180 4.971445 21 O 5.799182 4.483484 5.850401 6.067731 5.767049 22 O 4.530511 2.945002 4.135844 4.331934 4.357725 23 C 5.897537 4.124472 5.109707 4.924504 4.891298 24 C 6.157437 4.358015 4.970172 4.574889 4.779085 25 H 7.251617 5.413768 5.960672 5.401937 5.550115 26 H 5.832285 3.875848 4.247762 3.629392 3.849941 27 H 5.927236 4.436273 5.002782 4.840859 5.251471 28 H 6.537264 4.982458 6.054661 5.981371 5.967940 29 H 6.367536 4.414397 5.377625 4.998395 4.733492 30 H 5.612692 5.277303 6.714907 7.427423 7.224122 31 H 5.710991 5.484061 6.760116 7.459788 6.992375 32 H 4.131227 4.795652 5.728546 6.786446 6.510923 33 H 2.511150 4.019448 4.896967 6.264208 6.420026 16 17 18 19 20 16 H 0.000000 17 H 1.776029 0.000000 18 H 2.473957 3.086032 0.000000 19 H 2.539722 2.508178 1.766328 0.000000 20 C 6.221547 4.889763 5.407650 5.203393 0.000000 21 O 7.160669 5.793222 6.471567 6.364306 1.216695 22 O 5.397221 3.875351 4.989755 4.452808 1.342093 23 C 5.926525 4.232741 6.045475 5.413871 2.341023 24 C 5.420410 3.644417 6.020792 5.077909 3.633236 25 H 6.167202 4.415373 7.010925 6.069672 4.467679 26 H 4.414848 2.650700 5.293251 4.423325 3.957188 27 H 5.639178 3.909370 6.079192 4.882898 3.906687 28 H 6.986525 5.283527 6.978619 6.286013 2.587278 29 H 5.992995 4.390002 6.233437 5.865969 2.601665 30 H 8.488389 7.389220 7.078243 7.117078 2.709769 31 H 8.419093 7.768086 6.750642 7.436129 4.069488 32 H 7.549084 7.369797 5.365186 6.296146 5.094581 33 H 7.010665 6.663343 4.766374 5.010669 4.717997 21 22 23 24 25 21 O 0.000000 22 O 2.246459 0.000000 23 C 2.607071 1.447374 0.000000 24 C 4.101065 2.401260 1.516556 0.000000 25 H 4.709567 3.355338 2.150302 1.096485 0.000000 26 H 4.553177 2.694598 2.165257 1.093802 1.775153 27 H 4.531337 2.641247 2.163808 1.095176 1.776327 28 H 2.540241 2.072777 1.095820 2.175920 2.495935 29 H 2.546911 2.076625 1.095247 2.180879 2.538810 30 H 2.561479 3.965374 4.845619 6.197001 6.945232 31 H 3.988405 5.312716 6.307839 7.631215 8.440930 32 H 5.612181 5.966367 7.281105 8.271547 9.263149 33 H 5.608249 5.227043 6.665906 7.375104 8.439129 26 27 28 29 30 26 H 0.000000 27 H 1.777226 0.000000 28 H 3.085037 2.541429 0.000000 29 H 2.514837 3.087734 1.765876 0.000000 30 H 6.641016 6.296436 4.637503 5.044242 0.000000 31 H 7.743785 7.937840 6.459420 6.163604 2.659783 32 H 8.146805 8.390297 7.677759 7.335454 4.323757 33 H 7.345353 7.154410 6.996411 7.108015 4.323490 31 32 33 31 H 0.000000 32 H 2.687194 0.000000 33 H 4.317863 2.651274 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.498807 -0.915089 0.518392 2 6 0 3.150173 -0.782333 -0.871235 3 6 0 3.085391 0.508052 -1.206637 4 6 0 2.403762 1.247922 -0.035423 5 6 0 2.988647 0.423965 1.146132 6 1 0 4.078201 0.499049 1.223609 7 1 0 2.521852 0.656020 2.110032 8 6 0 0.939440 0.740835 0.032440 9 6 0 1.000002 -0.571186 0.348309 10 6 0 0.040172 -1.694798 0.406216 11 8 0 0.327899 -2.753147 0.932310 12 8 0 -1.131795 -1.490554 -0.210983 13 6 0 -1.998057 -2.648743 -0.206127 14 6 0 -3.242582 -2.277782 -0.983305 15 1 0 -2.987627 -1.932501 -1.991401 16 1 0 -3.885376 -3.159695 -1.072600 17 1 0 -3.807296 -1.487978 -0.478005 18 1 0 -1.468516 -3.492892 -0.662442 19 1 0 -2.220659 -2.923410 0.830838 20 6 0 -0.133521 1.727871 -0.210666 21 8 0 0.091983 2.786866 -0.765664 22 8 0 -1.342747 1.406438 0.274791 23 6 0 -2.341369 2.440012 0.103421 24 6 0 -3.639328 1.950962 0.716672 25 1 0 -4.398866 2.739132 0.652088 26 1 0 -4.014758 1.068678 0.190336 27 1 0 -3.499499 1.694093 1.772075 28 1 0 -1.980501 3.353378 0.589586 29 1 0 -2.443729 2.656330 -0.965361 30 1 0 2.501370 2.332431 -0.024369 31 1 0 3.368801 0.977202 -2.142236 32 1 0 3.494644 -1.620707 -1.466929 33 1 0 2.670022 -1.854090 1.042012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5633663 0.4076720 0.2659562 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1248.2217367057 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 5.52D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.014463 0.000603 -0.009661 Ang= 1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.868013093 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001470618 0.001858197 0.000509536 2 6 -0.000162693 -0.001801088 -0.000896852 3 6 0.002030153 -0.000528253 -0.000340809 4 6 -0.000655802 0.000077719 0.001089734 5 6 -0.000288285 -0.000845057 0.000409683 6 1 -0.000729591 -0.000638826 -0.000257869 7 1 -0.000656710 -0.000121504 0.000052886 8 6 0.002725812 0.002877929 -0.002079224 9 6 -0.001744046 -0.000068538 0.004471116 10 6 0.003590377 0.001694596 -0.001383550 11 8 -0.005216116 0.004466137 -0.001823874 12 8 0.000916987 -0.001217078 0.000420768 13 6 0.001096205 -0.002934657 -0.000101781 14 6 -0.000907804 -0.002105245 -0.000183625 15 1 -0.000448818 0.000234388 -0.000584927 16 1 0.000302782 -0.001303789 -0.000319989 17 1 0.000327589 0.000123959 0.000235344 18 1 0.001204462 0.000449409 -0.000248842 19 1 0.000239498 -0.000298003 0.000754962 20 6 -0.002396157 -0.001132416 0.001058488 21 8 0.004525512 0.000790428 0.004370179 22 8 -0.002471243 -0.000740769 -0.002956125 23 6 0.000946337 -0.001214987 -0.000724823 24 6 -0.000278638 0.000590580 -0.000227543 25 1 -0.000435150 0.000362814 0.000446754 26 1 -0.000756480 -0.000118726 -0.000199038 27 1 -0.000019261 -0.000354501 0.000123758 28 1 -0.000376331 -0.000490236 0.000299305 29 1 -0.000018490 0.000133556 -0.000724260 30 1 -0.000204383 -0.000115408 -0.000030367 31 1 0.000304314 0.000664983 -0.000329877 32 1 0.000429006 0.000714204 -0.000130058 33 1 0.000597582 0.000990182 -0.000699079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216116 RMS 0.001507935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012604676 RMS 0.002381334 Search for a local minimum. Step number 7 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.53D-03 DEPred=-2.83D-03 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 1.4270D+00 1.4019D+00 Trust test= 5.42D-01 RLast= 4.67D-01 DXMaxT set to 1.40D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00519 0.00547 0.00610 0.00955 Eigenvalues --- 0.01003 0.01055 0.01155 0.01165 0.01246 Eigenvalues --- 0.01466 0.01667 0.01900 0.02087 0.02447 Eigenvalues --- 0.02489 0.03746 0.03925 0.04489 0.04906 Eigenvalues --- 0.05295 0.05313 0.05404 0.05580 0.05621 Eigenvalues --- 0.05642 0.05648 0.05794 0.05811 0.06342 Eigenvalues --- 0.06560 0.07077 0.08514 0.09338 0.11256 Eigenvalues --- 0.11352 0.11706 0.12175 0.13591 0.13660 Eigenvalues --- 0.15797 0.15877 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16096 0.17320 0.20031 Eigenvalues --- 0.20299 0.20722 0.21318 0.21961 0.22341 Eigenvalues --- 0.24524 0.24891 0.24958 0.24988 0.24999 Eigenvalues --- 0.25015 0.25217 0.27450 0.27924 0.30208 Eigenvalues --- 0.30590 0.31053 0.31165 0.32993 0.34080 Eigenvalues --- 0.34526 0.34644 0.34647 0.34665 0.34690 Eigenvalues --- 0.34716 0.34732 0.34837 0.34886 0.34915 Eigenvalues --- 0.35023 0.35542 0.35732 0.35796 0.39495 Eigenvalues --- 0.39624 0.45012 0.53627 0.54536 0.56677 Eigenvalues --- 0.67998 0.88577 0.89910 RFO step: Lambda=-1.68660504D-03 EMin= 4.55883790D-03 Quartic linear search produced a step of -0.25237. Iteration 1 RMS(Cart)= 0.07650069 RMS(Int)= 0.00199745 Iteration 2 RMS(Cart)= 0.00329389 RMS(Int)= 0.00010357 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00010354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91102 -0.00003 0.00074 0.00028 0.00101 2.91203 R2 2.94401 -0.00089 -0.00019 -0.00183 -0.00194 2.94207 R3 2.92365 0.00024 0.00027 -0.00018 0.00015 2.92381 R4 2.05730 0.00006 -0.00054 0.00069 0.00016 2.05746 R5 2.52247 0.00164 0.00080 0.00042 0.00124 2.52371 R6 2.04962 -0.00044 -0.00030 -0.00060 -0.00090 2.04872 R7 2.91764 -0.00165 -0.00254 -0.00205 -0.00458 2.91305 R8 2.04908 -0.00028 -0.00039 -0.00027 -0.00066 2.04843 R9 2.93794 0.00102 0.00075 0.00022 0.00082 2.93877 R10 2.93120 -0.00107 -0.00051 -0.00297 -0.00353 2.92767 R11 2.05781 -0.00022 -0.00026 0.00056 0.00030 2.05811 R12 2.06903 -0.00071 -0.00029 -0.00139 -0.00168 2.06735 R13 2.07082 -0.00020 0.00000 -0.00036 -0.00036 2.07046 R14 2.55277 -0.00059 0.00160 0.00185 0.00346 2.55623 R15 2.79308 0.00029 0.00135 0.00260 0.00395 2.79703 R16 2.79471 0.00087 0.00129 0.00457 0.00586 2.80056 R17 2.29869 0.00681 0.00187 0.00391 0.00578 2.30447 R18 2.53263 0.00745 0.00156 0.00739 0.00895 2.54157 R19 2.73314 0.00195 0.00040 0.00331 0.00371 2.73686 R20 2.85996 0.00268 0.00072 0.00599 0.00671 2.86667 R21 2.07115 -0.00101 -0.00056 -0.00166 -0.00222 2.06893 R22 2.07034 -0.00085 -0.00059 -0.00107 -0.00166 2.06868 R23 2.07051 -0.00073 -0.00034 -0.00139 -0.00173 2.06878 R24 2.06917 0.00060 0.00004 0.00135 0.00140 2.07056 R25 2.06838 0.00006 -0.00029 -0.00037 -0.00065 2.06773 R26 2.29922 0.00607 0.00178 0.00308 0.00487 2.30409 R27 2.53619 0.00485 0.00139 0.00344 0.00482 2.54101 R28 2.73514 0.00022 0.00020 -0.00019 0.00001 2.73515 R29 2.86588 0.00006 -0.00020 0.00007 -0.00014 2.86574 R30 2.07080 -0.00064 -0.00036 -0.00100 -0.00136 2.06944 R31 2.06972 -0.00066 -0.00059 -0.00059 -0.00118 2.06854 R32 2.07206 -0.00067 -0.00041 -0.00100 -0.00141 2.07064 R33 2.06699 0.00062 0.00003 0.00051 0.00054 2.06752 R34 2.06958 -0.00030 -0.00021 -0.00057 -0.00078 2.06880 A1 1.72791 -0.00051 -0.00192 0.00291 0.00101 1.72891 A2 1.86639 -0.00049 0.00336 -0.01142 -0.00800 1.85839 A3 2.02830 0.00091 0.00086 0.00747 0.00838 2.03668 A4 1.72930 -0.00094 -0.00320 0.00147 -0.00169 1.72761 A5 2.09220 -0.00020 -0.00078 -0.00776 -0.00861 2.08360 A6 1.97899 0.00082 0.00122 0.00527 0.00648 1.98547 A7 1.86446 0.00040 0.00081 0.00201 0.00262 1.86708 A8 2.16897 -0.00007 -0.00039 0.00136 0.00078 2.16975 A9 2.24547 -0.00028 -0.00017 -0.00049 -0.00083 2.24464 A10 1.86928 -0.00002 0.00029 -0.00089 -0.00051 1.86877 A11 2.24257 0.00039 0.00161 -0.00052 0.00117 2.24374 A12 2.16831 -0.00037 -0.00122 0.00129 0.00016 2.16847 A13 1.72790 -0.00022 -0.00087 -0.00008 -0.00100 1.72690 A14 1.86848 0.00014 0.00000 0.00540 0.00535 1.87383 A15 2.03240 -0.00016 -0.00219 0.00388 0.00171 2.03410 A16 1.71999 -0.00085 0.00032 -0.00452 -0.00416 1.71583 A17 1.99299 0.00032 -0.00378 0.00587 0.00211 1.99509 A18 1.60181 0.00103 0.00143 0.00189 0.00333 1.60514 A19 1.98269 -0.00059 -0.00188 -0.00174 -0.00365 1.97904 A20 1.98505 -0.00067 -0.00133 -0.00176 -0.00306 1.98199 A21 1.97339 -0.00016 0.00102 0.00061 0.00165 1.97504 A22 1.97796 0.00004 0.00154 0.00016 0.00168 1.97964 A23 1.92531 0.00037 -0.00050 0.00086 0.00036 1.92567 A24 1.86024 0.00066 0.00001 0.00146 0.00157 1.86181 A25 2.04857 0.00764 0.00185 0.00861 0.01049 2.05906 A26 2.37403 -0.00830 -0.00238 -0.00944 -0.01180 2.36223 A27 1.85983 0.00042 0.00066 -0.00106 -0.00043 1.85940 A28 2.04379 0.00818 0.00165 0.01326 0.01468 2.05847 A29 2.37169 -0.00853 -0.00278 -0.00726 -0.01040 2.36129 A30 2.12287 0.00230 -0.00005 0.00196 0.00220 2.12508 A31 2.01942 -0.00901 -0.00469 -0.00914 -0.01353 2.00589 A32 2.13959 0.00677 0.00269 0.00883 0.01182 2.15141 A33 1.98250 0.01260 0.00484 0.02473 0.02958 2.01208 A34 1.86975 0.00205 0.00214 0.01046 0.01260 1.88234 A35 1.90285 -0.00108 -0.00235 -0.00266 -0.00503 1.89782 A36 1.90248 -0.00079 -0.00077 -0.00334 -0.00410 1.89837 A37 1.95228 0.00021 0.00066 0.00018 0.00083 1.95311 A38 1.96105 -0.00069 -0.00018 -0.00394 -0.00411 1.95694 A39 1.87459 0.00021 0.00034 -0.00089 -0.00055 1.87404 A40 1.93732 -0.00048 -0.00086 -0.00232 -0.00319 1.93413 A41 1.90414 0.00187 0.00133 0.00949 0.01083 1.91496 A42 1.94343 -0.00035 0.00000 -0.00319 -0.00319 1.94023 A43 1.89166 -0.00054 -0.00033 -0.00099 -0.00132 1.89035 A44 1.89380 0.00007 -0.00003 -0.00115 -0.00119 1.89261 A45 1.89226 -0.00061 -0.00013 -0.00186 -0.00199 1.89027 A46 2.11967 0.00263 0.00086 0.00140 0.00262 2.12229 A47 2.02043 -0.00912 -0.00553 -0.00808 -0.01324 2.00719 A48 2.14177 0.00654 0.00233 0.00831 0.01101 2.15278 A49 1.99083 0.00896 0.00445 0.01175 0.01620 2.00704 A50 1.88846 -0.00290 -0.00181 -0.00446 -0.00628 1.88218 A51 1.89174 0.00119 0.00099 0.00285 0.00384 1.89558 A52 1.89765 0.00103 0.00037 0.00111 0.00147 1.89911 A53 1.95113 0.00080 0.00053 0.00157 0.00211 1.95323 A54 1.95876 0.00031 -0.00003 -0.00106 -0.00109 1.95766 A55 1.87453 -0.00033 0.00002 0.00021 0.00023 1.87476 A56 1.91478 -0.00036 -0.00092 0.00034 -0.00059 1.91419 A57 1.93831 0.00032 0.00065 -0.00010 0.00055 1.93886 A58 1.93483 0.00030 0.00047 0.00028 0.00075 1.93558 A59 1.88989 0.00007 0.00024 -0.00002 0.00022 1.89011 A60 1.88999 0.00006 -0.00004 0.00055 0.00050 1.89049 A61 1.89479 -0.00039 -0.00041 -0.00104 -0.00145 1.89334 A62 3.76030 -0.00038 -0.00305 0.00380 0.00070 3.76100 A63 4.03236 -0.00052 -0.00682 0.01234 0.00551 4.03788 D1 -0.63755 0.00059 0.00073 0.01407 0.01482 -0.62273 D2 2.59606 0.00008 -0.00216 -0.01663 -0.01882 2.57724 D3 1.15024 -0.00070 -0.00261 0.01403 0.01152 1.16176 D4 -1.89934 -0.00121 -0.00551 -0.01666 -0.02211 -1.92145 D5 -2.90300 0.00069 0.00268 0.01709 0.01984 -2.88316 D6 0.33061 0.00018 -0.00022 -0.01360 -0.01380 0.31681 D7 0.94652 -0.00064 -0.00034 -0.00783 -0.00813 0.93839 D8 -1.08136 -0.00083 -0.00172 -0.00903 -0.01073 -1.09209 D9 2.98011 -0.00024 0.00176 -0.00714 -0.00535 2.97476 D10 -0.95424 0.00019 -0.00271 0.00303 0.00031 -0.95393 D11 -2.98212 0.00000 -0.00409 0.00183 -0.00229 -2.98441 D12 1.07935 0.00059 -0.00060 0.00372 0.00309 1.08245 D13 -3.11390 0.00000 -0.00131 -0.00047 -0.00175 -3.11565 D14 1.14141 -0.00019 -0.00269 -0.00167 -0.00435 1.13706 D15 -1.08031 0.00040 0.00080 0.00022 0.00104 -1.07927 D16 -1.16886 0.00109 0.00978 -0.01383 -0.00417 -1.17303 D17 1.85958 0.00083 0.00633 0.02071 0.02732 1.88690 D18 0.61792 0.00010 0.00735 -0.01283 -0.00550 0.61242 D19 -2.63682 -0.00016 0.00390 0.02171 0.02599 -2.61083 D20 2.85582 -0.00034 0.00490 -0.01841 -0.01362 2.84219 D21 -0.39893 -0.00060 0.00145 0.01612 0.01787 -0.38106 D22 0.01061 -0.00037 -0.00065 -0.01436 -0.01499 -0.00438 D23 -3.04920 -0.00048 -0.01433 -0.01275 -0.02702 -3.07622 D24 3.05482 0.00019 0.00241 0.01827 0.02069 3.07551 D25 -0.00500 0.00008 -0.01127 0.01988 0.00866 0.00366 D26 0.62137 -0.00041 0.00025 0.00900 0.00923 0.63060 D27 -1.15694 0.00055 0.00021 0.01264 0.01283 -1.14411 D28 2.87219 0.00011 0.00707 -0.00334 0.00372 2.87590 D29 -2.59764 -0.00026 0.01325 0.00738 0.02068 -2.57697 D30 1.90724 0.00069 0.01322 0.01102 0.02427 1.93151 D31 -0.34682 0.00026 0.02007 -0.00496 0.01516 -0.33166 D32 -0.93831 -0.00004 -0.00099 -0.00046 -0.00139 -0.93970 D33 1.09764 -0.00023 -0.00213 -0.00132 -0.00341 1.09423 D34 -2.97803 0.00019 -0.00062 0.00052 -0.00007 -2.97810 D35 0.96256 -0.00012 -0.00111 0.00412 0.00302 0.96558 D36 2.99851 -0.00031 -0.00225 0.00327 0.00101 2.99952 D37 -1.07717 0.00010 -0.00074 0.00510 0.00435 -1.07282 D38 1.12924 0.00030 0.00665 -0.01258 -0.00603 1.12321 D39 -2.03603 0.00028 -0.00327 0.00916 0.00608 -2.02995 D40 -0.65478 0.00080 0.00747 -0.01212 -0.00467 -0.65945 D41 2.46314 0.00078 -0.00245 0.00962 0.00743 2.47057 D42 -2.87750 0.00046 0.00083 0.00186 0.00257 -2.87493 D43 0.24042 0.00043 -0.00909 0.02360 0.01467 0.25509 D44 0.02179 -0.00024 -0.00898 0.01569 0.00674 0.02853 D45 -2.97489 -0.00180 -0.00515 -0.03075 -0.03556 -3.01045 D46 -3.08952 -0.00058 0.00344 -0.01256 -0.00900 -3.09852 D47 0.19698 -0.00215 0.00727 -0.05899 -0.05130 0.14568 D48 0.31899 0.00059 -0.04279 0.10214 0.05929 0.37829 D49 -2.76890 -0.00060 -0.01823 0.06861 0.05038 -2.71852 D50 -2.85528 0.00084 -0.05628 0.13249 0.07620 -2.77908 D51 0.34001 -0.00035 -0.03172 0.09896 0.06729 0.40730 D52 0.36132 0.00000 -0.04031 0.05665 0.01629 0.37762 D53 -2.72671 -0.00134 -0.01780 0.02261 0.00485 -2.72186 D54 -2.93639 0.00105 -0.04455 0.10562 0.06103 -2.87536 D55 0.25876 -0.00029 -0.02205 0.07158 0.04958 0.30835 D56 3.07104 0.00151 -0.00964 0.03141 0.02184 3.09288 D57 -0.01643 0.00032 0.01337 -0.00275 0.01055 -0.00588 D58 -3.10127 -0.00036 -0.00456 0.00510 0.00055 -3.10072 D59 -0.98554 0.00049 -0.00385 0.00997 0.00611 -0.97944 D60 1.05586 -0.00030 -0.00517 0.00553 0.00037 1.05623 D61 0.97540 0.00002 -0.00524 0.02437 0.01915 0.99455 D62 3.05878 0.00026 -0.00533 0.02776 0.02245 3.08122 D63 -1.13653 0.00050 -0.00462 0.02961 0.02499 -1.11153 D64 -1.10882 -0.00009 -0.00411 0.02089 0.01678 -1.09204 D65 0.97456 0.00015 -0.00419 0.02428 0.02008 0.99464 D66 3.06244 0.00039 -0.00348 0.02612 0.02263 3.08507 D67 3.06429 -0.00002 -0.00490 0.02473 0.01983 3.08411 D68 -1.13552 0.00021 -0.00499 0.02811 0.02313 -1.11240 D69 0.95236 0.00045 -0.00428 0.02996 0.02568 0.97803 D70 3.06609 0.00162 -0.00972 0.03466 0.02498 3.09107 D71 -0.02106 0.00055 0.01534 0.00091 0.01620 -0.00486 D72 -3.12394 -0.00018 -0.00729 0.01397 0.00668 -3.11726 D73 -1.00499 -0.00023 -0.00714 0.01490 0.00776 -0.99723 D74 1.02755 0.00058 -0.00638 0.01729 0.01092 1.03847 D75 3.08486 0.00029 -0.00096 0.01291 0.01195 3.09681 D76 -1.10970 0.00034 -0.00084 0.01304 0.01219 -1.09751 D77 0.99831 0.00026 -0.00060 0.01184 0.01123 1.00955 D78 1.00302 0.00021 -0.00133 0.01132 0.00999 1.01302 D79 3.09164 0.00026 -0.00121 0.01145 0.01024 3.10188 D80 -1.08352 0.00018 -0.00098 0.01025 0.00928 -1.07425 D81 -1.10453 -0.00016 -0.00171 0.01069 0.00898 -1.09556 D82 0.98409 -0.00011 -0.00160 0.01081 0.00922 0.99331 D83 3.09210 -0.00018 -0.00136 0.00962 0.00826 3.10036 Item Value Threshold Converged? Maximum Force 0.012605 0.000450 NO RMS Force 0.002381 0.000300 NO Maximum Displacement 0.298818 0.001800 NO RMS Displacement 0.077108 0.001200 NO Predicted change in Energy=-1.167370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043688 0.026356 -0.008716 2 6 0 0.078639 -0.080549 1.523677 3 6 0 1.374809 -0.243687 1.800932 4 6 0 2.127614 -0.253431 0.455765 5 6 0 1.274281 0.799763 -0.306486 6 1 0 1.307712 1.793092 0.150680 7 1 0 1.512905 0.863711 -1.373913 8 6 0 1.671912 -1.514704 -0.319942 9 6 0 0.353582 -1.356290 -0.578213 10 6 0 -0.719029 -2.209079 -1.142630 11 8 0 -1.778092 -1.740004 -1.524030 12 8 0 -0.450354 -3.526887 -1.150585 13 6 0 -1.518171 -4.372923 -1.642029 14 6 0 -1.061286 -5.814578 -1.523258 15 1 0 -0.790062 -6.052875 -0.489756 16 1 0 -1.871354 -6.485589 -1.829987 17 1 0 -0.194240 -6.008167 -2.162022 18 1 0 -2.419680 -4.180183 -1.051446 19 1 0 -1.739894 -4.094661 -2.677296 20 6 0 2.685692 -2.551655 -0.616167 21 8 0 3.714213 -2.643217 0.032199 22 8 0 2.407036 -3.333021 -1.674415 23 6 0 3.428886 -4.303685 -2.003867 24 6 0 2.967286 -5.065973 -3.230883 25 1 0 3.741207 -5.779746 -3.534551 26 1 0 2.048052 -5.622702 -3.025729 27 1 0 2.780842 -4.384259 -4.066952 28 1 0 4.370159 -3.773244 -2.182428 29 1 0 3.581804 -4.961419 -1.142357 30 1 0 3.207677 -0.121032 0.501469 31 1 0 1.843949 -0.410956 2.763710 32 1 0 -0.764125 -0.079535 2.205656 33 1 0 -0.986205 0.407059 -0.398747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540980 0.000000 3 C 2.315142 1.335492 0.000000 4 C 2.237985 2.317029 1.541521 0.000000 5 C 1.556878 2.356694 2.353743 1.555128 0.000000 6 H 2.230033 2.627978 2.622271 2.225663 1.093993 7 H 2.233363 3.368200 3.365270 2.230156 1.095642 8 C 2.327017 2.827410 2.490353 1.549256 2.348414 9 C 1.547211 2.474075 2.817999 2.330794 2.360104 10 C 2.595961 3.503727 4.112356 3.805627 3.704801 11 O 2.902476 3.935703 4.820282 4.624287 4.153289 12 O 3.754302 4.394173 4.777246 4.465624 4.733580 13 C 4.918889 5.567402 6.105235 5.887503 6.028113 14 C 6.119302 6.592597 6.929619 6.709096 7.119334 15 H 6.143739 6.362171 6.609128 6.560517 7.159172 16 H 7.004486 7.488262 7.917227 7.749593 8.080373 17 H 6.408968 6.985377 7.169111 6.735043 7.207460 18 H 4.942428 5.447922 6.166864 6.194268 6.245012 19 H 5.194344 6.088376 6.677267 6.287188 6.217827 20 C 3.803243 4.181150 3.589916 2.596598 3.649656 21 O 4.609785 4.691394 3.789324 2.899617 4.233449 22 O 4.479511 5.121308 4.763141 3.754946 4.498252 23 C 5.898192 6.442251 5.931216 4.914027 5.793843 24 C 6.736478 7.470245 7.149097 6.120210 6.769433 25 H 7.776103 8.454639 8.044574 7.004745 7.732792 26 H 6.737181 7.435801 7.258355 6.399703 7.017198 27 H 6.625766 7.555060 7.318013 6.159984 6.579127 28 H 6.216432 6.766709 6.107131 4.937423 5.832325 29 H 6.269548 6.572882 5.982539 5.180136 6.262153 30 H 3.294448 3.292024 2.250123 1.089107 2.288815 31 H 3.382419 2.182469 1.083980 2.330642 3.349099 32 H 2.331027 1.084135 2.183068 3.384453 3.352481 33 H 1.088759 2.251081 3.291875 3.295802 2.296198 6 7 8 9 10 6 H 0.000000 7 H 1.797287 0.000000 8 C 3.360899 2.606338 0.000000 9 C 3.370499 2.627847 1.352698 0.000000 10 C 4.668801 3.804873 2.622131 1.481995 0.000000 11 O 4.980925 4.199111 3.661026 2.363438 1.219471 12 O 5.752067 4.814730 3.040208 2.384411 1.344942 13 C 7.015637 6.056537 4.482628 3.706107 2.360137 14 C 8.141921 7.158793 5.235194 4.771928 3.641654 15 H 8.146779 7.343334 5.165767 4.834630 3.899495 16 H 9.086587 8.103915 6.288455 5.729484 4.482059 17 H 8.274304 7.124477 5.202595 4.944544 3.968329 18 H 7.142729 6.403912 4.937712 3.986139 2.604953 19 H 7.207703 6.071652 4.884026 4.035772 2.636813 20 C 4.622090 3.689761 1.480125 2.620892 3.462174 21 O 5.048379 4.372809 2.359776 3.650018 4.606771 22 O 5.551264 4.301434 2.383545 3.053817 3.364273 23 C 6.805304 5.547055 3.701484 4.491896 4.725919 24 C 7.825339 6.381592 4.771067 5.256410 5.109948 25 H 8.766454 7.332749 5.727677 6.307369 6.193922 26 H 8.101339 6.714792 4.933398 5.202291 4.780756 27 H 7.623529 6.033349 4.848108 5.218379 5.052936 28 H 6.768019 5.506264 3.981255 4.954600 5.424724 29 H 7.243401 6.185960 4.025407 4.872025 5.106128 30 H 2.719704 2.712753 2.230608 3.292026 4.741521 31 H 3.460246 4.342153 3.279751 3.779325 5.006155 32 H 3.467300 4.346021 3.791126 3.260261 3.968376 33 H 2.735875 2.721219 3.281001 2.221855 2.732932 11 12 13 14 15 11 O 0.000000 12 O 2.257277 0.000000 13 C 2.648347 1.448283 0.000000 14 C 4.137145 2.397009 1.516978 0.000000 15 H 4.543873 2.633004 2.163358 1.094749 0.000000 16 H 4.756352 3.351827 2.150216 1.095695 1.775571 17 H 4.597046 2.691718 2.167304 1.094195 1.775803 18 H 2.566991 2.077226 1.094832 2.176945 2.545217 19 H 2.622191 2.077528 1.094700 2.179548 3.085792 20 C 4.626917 3.327382 4.694877 5.050676 4.935117 21 O 5.779538 4.418538 5.759580 5.939897 5.673332 22 O 4.480582 2.911471 4.060750 4.267345 4.361474 23 C 5.823687 4.047223 4.960755 4.761872 4.811623 24 C 6.041028 4.286804 4.808752 4.439119 4.754515 25 H 7.129121 5.322392 5.763840 5.206770 5.466057 26 H 5.654186 3.761734 4.024242 3.458644 3.830287 27 H 5.851701 4.436317 4.935776 4.824742 5.322778 28 H 6.509112 4.935862 5.943405 5.839704 5.889798 29 H 6.265115 4.279748 5.158075 4.736163 4.553062 30 H 5.619751 5.264060 6.708710 7.398650 7.221579 31 H 5.768038 5.504050 6.812604 7.484492 7.025262 32 H 4.206644 4.821519 5.814331 6.847177 6.553374 33 H 2.550143 4.040833 4.967591 6.322890 6.463552 16 17 18 19 20 16 H 0.000000 17 H 1.775075 0.000000 18 H 2.494331 3.086663 0.000000 19 H 2.540031 2.513177 1.764316 0.000000 20 C 6.141324 4.757221 5.376467 5.120052 0.000000 21 O 7.030656 5.604775 6.415700 6.260618 1.219269 22 O 5.316720 3.763084 4.939936 4.333923 1.344646 23 C 5.734412 4.007158 5.926895 5.216654 2.355347 24 C 5.233570 3.467772 5.878263 4.838124 3.638383 25 H 5.908011 4.174178 6.832346 5.798005 4.477907 26 H 4.187615 2.433608 5.093063 4.099372 3.955238 27 H 5.573377 3.888052 6.015010 4.738360 3.908376 28 H 6.814507 5.082227 6.895406 6.138480 2.604396 29 H 5.703758 4.048939 6.052801 5.606047 2.624281 30 H 8.469937 7.302437 7.110232 7.097374 2.725712 31 H 8.473883 7.729543 6.851352 7.484527 4.088361 32 H 7.651791 7.385802 5.492258 6.396607 5.096597 33 H 7.095107 6.700110 4.850119 5.101501 4.720603 21 22 23 24 25 21 O 0.000000 22 O 2.257670 0.000000 23 C 2.642751 1.447379 0.000000 24 C 4.132233 2.395745 1.516484 0.000000 25 H 4.749763 3.350609 2.149254 1.095738 0.000000 26 H 4.583050 2.682826 2.165804 1.094086 1.774918 27 H 4.550324 2.639898 2.163971 1.094763 1.775707 28 H 2.571341 2.075024 1.095101 2.176800 2.499973 29 H 2.602148 2.077220 1.094622 2.179565 2.533310 30 H 2.614997 3.961360 4.880598 6.200055 6.971022 31 H 3.992748 5.343453 6.355719 7.672432 8.490677 32 H 5.599277 5.974646 7.290054 8.267040 9.259612 33 H 5.619950 5.208610 6.652861 7.321554 8.393941 26 27 28 29 30 26 H 0.000000 27 H 1.776194 0.000000 28 H 3.086070 2.539822 0.000000 29 H 2.517296 3.086731 1.764939 0.000000 30 H 6.637336 6.263206 4.679030 5.125571 0.000000 31 H 7.792404 7.957565 6.492380 6.243734 2.657357 32 H 8.124189 8.393036 7.698029 7.343642 4.322174 33 H 7.243326 7.113585 7.024748 7.088033 4.321795 31 32 33 31 H 0.000000 32 H 2.687622 0.000000 33 H 4.322043 2.658761 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.506976 -0.942145 0.518821 2 6 0 3.166277 -0.801408 -0.866868 3 6 0 3.123076 0.493809 -1.189493 4 6 0 2.428968 1.227393 -0.024867 5 6 0 2.993733 0.391200 1.158452 6 1 0 4.081839 0.456733 1.250938 7 1 0 2.515809 0.616587 2.118255 8 6 0 0.963217 0.728402 0.027812 9 6 0 1.012326 -0.588825 0.331611 10 6 0 0.024071 -1.690928 0.402540 11 8 0 0.274909 -2.742643 0.966531 12 8 0 -1.133451 -1.456682 -0.240999 13 6 0 -2.079982 -2.552805 -0.230211 14 6 0 -3.288205 -2.131889 -1.045226 15 1 0 -2.993588 -1.852644 -2.061936 16 1 0 -3.999043 -2.963273 -1.108932 17 1 0 -3.797078 -1.279096 -0.585818 18 1 0 -1.594599 -3.440737 -0.648106 19 1 0 -2.342180 -2.781558 0.807716 20 6 0 -0.114232 1.710725 -0.226971 21 8 0 0.095714 2.745410 -0.836861 22 8 0 -1.307325 1.397243 0.308129 23 6 0 -2.343770 2.388892 0.114949 24 6 0 -3.598138 1.890702 0.806391 25 1 0 -4.391234 2.641554 0.717731 26 1 0 -3.953927 0.960260 0.353933 27 1 0 -3.412361 1.710445 1.870111 28 1 0 -1.998367 3.341050 0.531288 29 1 0 -2.495164 2.536612 -0.959042 30 1 0 2.534850 2.311058 -0.000102 31 1 0 3.438739 0.971748 -2.109789 32 1 0 3.528329 -1.634329 -1.458906 33 1 0 2.673299 -1.879778 1.046626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5792274 0.4017258 0.2688647 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1249.0996870419 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 5.71D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003377 -0.000038 0.005495 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.869459140 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000683516 -0.000714808 0.000902619 2 6 0.000212492 0.001316500 -0.000150296 3 6 0.000624881 -0.000860214 -0.000186794 4 6 -0.000195322 0.000862750 -0.000311673 5 6 -0.000356420 -0.000506084 0.000224605 6 1 -0.000383642 -0.000007883 0.000050133 7 1 -0.000405676 -0.000021448 -0.000025225 8 6 0.001322467 0.001127765 -0.002407340 9 6 -0.000703251 -0.000627794 0.001848798 10 6 0.000215385 0.000744961 -0.002591676 11 8 0.000060781 -0.000269932 -0.000052123 12 8 0.000969513 -0.000903006 0.001000271 13 6 0.000132488 0.000315804 -0.000363335 14 6 0.000105299 0.000316721 0.000504233 15 1 -0.000059325 -0.000105342 -0.000056122 16 1 0.000104964 0.000197093 -0.000192571 17 1 0.000327786 0.000009752 0.000100672 18 1 0.000260233 0.000241405 0.000222654 19 1 -0.000005907 0.000013597 -0.000028913 20 6 -0.000715444 -0.001810400 0.002774507 21 8 0.000180923 0.000030662 0.000116214 22 8 -0.000822228 0.000578353 -0.001191251 23 6 0.000062879 -0.000195425 0.000049458 24 6 0.000141014 0.000364859 -0.000137220 25 1 -0.000128532 0.000006539 0.000139245 26 1 -0.000383531 0.000087903 -0.000131979 27 1 -0.000046869 -0.000115723 -0.000005021 28 1 -0.000115535 -0.000002203 0.000101831 29 1 -0.000029185 -0.000019861 -0.000047850 30 1 -0.000073124 -0.000355623 0.000186240 31 1 0.000151442 -0.000018144 -0.000202159 32 1 0.000125397 0.000101030 -0.000017039 33 1 0.000109566 0.000218196 -0.000122893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774507 RMS 0.000677496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005041978 RMS 0.000970241 Search for a local minimum. Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.45D-03 DEPred=-1.17D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.3577D+00 6.3449D-01 Trust test= 1.24D+00 RLast= 2.11D-01 DXMaxT set to 1.40D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00500 0.00539 0.00612 0.00941 Eigenvalues --- 0.01001 0.01038 0.01146 0.01165 0.01247 Eigenvalues --- 0.01465 0.01666 0.01894 0.02209 0.02444 Eigenvalues --- 0.02485 0.03759 0.03958 0.04640 0.04795 Eigenvalues --- 0.05301 0.05344 0.05367 0.05608 0.05632 Eigenvalues --- 0.05638 0.05650 0.05753 0.05793 0.06410 Eigenvalues --- 0.06585 0.07042 0.08526 0.09363 0.11316 Eigenvalues --- 0.11331 0.11680 0.12201 0.13630 0.13650 Eigenvalues --- 0.15860 0.15935 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16145 0.17327 0.20029 Eigenvalues --- 0.20309 0.20755 0.21321 0.21947 0.22171 Eigenvalues --- 0.24669 0.24924 0.24961 0.24989 0.24998 Eigenvalues --- 0.25023 0.27446 0.27587 0.28018 0.30260 Eigenvalues --- 0.30590 0.31146 0.32336 0.33014 0.34080 Eigenvalues --- 0.34535 0.34646 0.34656 0.34678 0.34694 Eigenvalues --- 0.34731 0.34732 0.34867 0.34898 0.34948 Eigenvalues --- 0.35038 0.35542 0.35729 0.35796 0.39062 Eigenvalues --- 0.39643 0.42349 0.49926 0.53673 0.56556 Eigenvalues --- 0.59759 0.89048 0.90563 RFO step: Lambda=-1.90305377D-03 EMin= 3.60698370D-03 Quartic linear search produced a step of 0.56970. Iteration 1 RMS(Cart)= 0.17508203 RMS(Int)= 0.01612557 Iteration 2 RMS(Cart)= 0.05362875 RMS(Int)= 0.00086282 Iteration 3 RMS(Cart)= 0.00178342 RMS(Int)= 0.00026411 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00026411 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91203 0.00001 0.00058 0.00060 0.00096 2.91299 R2 2.94207 -0.00039 -0.00111 -0.00394 -0.00478 2.93729 R3 2.92381 0.00005 0.00009 0.00095 0.00108 2.92488 R4 2.05746 0.00002 0.00009 0.00066 0.00075 2.05821 R5 2.52371 0.00057 0.00071 0.00044 0.00114 2.52485 R6 2.04872 -0.00011 -0.00051 0.00008 -0.00043 2.04829 R7 2.91305 -0.00064 -0.00261 -0.00124 -0.00364 2.90941 R8 2.04843 -0.00011 -0.00038 -0.00004 -0.00041 2.04801 R9 2.93877 0.00047 0.00047 0.00651 0.00659 2.94536 R10 2.92767 -0.00031 -0.00201 -0.00420 -0.00618 2.92149 R11 2.05811 -0.00011 0.00017 0.00027 0.00044 2.05856 R12 2.06735 0.00000 -0.00096 0.00045 -0.00051 2.06684 R13 2.07046 -0.00006 -0.00021 -0.00032 -0.00052 2.06994 R14 2.55623 -0.00175 0.00197 -0.00834 -0.00628 2.54995 R15 2.79703 -0.00085 0.00225 -0.00626 -0.00401 2.79302 R16 2.80056 -0.00130 0.00334 -0.00835 -0.00501 2.79555 R17 2.30447 -0.00014 0.00329 -0.00332 -0.00003 2.30444 R18 2.54157 0.00027 0.00510 -0.00224 0.00286 2.54443 R19 2.73686 -0.00128 0.00212 -0.00593 -0.00381 2.73305 R20 2.86667 -0.00023 0.00382 -0.00267 0.00116 2.86783 R21 2.06893 -0.00005 -0.00126 0.00059 -0.00067 2.06826 R22 2.06868 0.00003 -0.00095 0.00110 0.00016 2.06884 R23 2.06878 -0.00004 -0.00099 0.00041 -0.00057 2.06820 R24 2.07056 -0.00014 0.00080 -0.00089 -0.00010 2.07047 R25 2.06773 0.00020 -0.00037 0.00121 0.00084 2.06857 R26 2.30409 0.00021 0.00277 -0.00263 0.00014 2.30422 R27 2.54101 0.00083 0.00275 -0.00042 0.00232 2.54334 R28 2.73515 -0.00043 0.00001 -0.00210 -0.00209 2.73306 R29 2.86574 0.00007 -0.00008 0.00068 0.00060 2.86634 R30 2.06944 -0.00012 -0.00077 0.00001 -0.00076 2.06868 R31 2.06854 -0.00003 -0.00067 0.00078 0.00011 2.06864 R32 2.07064 -0.00013 -0.00080 0.00008 -0.00072 2.06992 R33 2.06752 0.00025 0.00031 0.00095 0.00125 2.06878 R34 2.06880 -0.00006 -0.00044 0.00003 -0.00042 2.06838 A1 1.72891 -0.00032 0.00057 -0.00757 -0.00686 1.72206 A2 1.85839 0.00025 -0.00456 0.00743 0.00289 1.86128 A3 2.03668 0.00020 0.00478 0.00256 0.00733 2.04402 A4 1.72761 -0.00069 -0.00096 -0.00611 -0.00708 1.72053 A5 2.08360 -0.00002 -0.00490 0.00072 -0.00436 2.07924 A6 1.98547 0.00042 0.00369 0.00171 0.00533 1.99080 A7 1.86708 0.00003 0.00150 0.00229 0.00347 1.87055 A8 2.16975 0.00004 0.00044 -0.00033 0.00009 2.16983 A9 2.24464 -0.00009 -0.00048 -0.00256 -0.00306 2.24158 A10 1.86877 0.00009 -0.00029 0.00142 0.00131 1.87008 A11 2.24374 0.00018 0.00067 -0.00124 -0.00069 2.24306 A12 2.16847 -0.00027 0.00009 -0.00039 -0.00040 2.16807 A13 1.72690 -0.00020 -0.00057 -0.00177 -0.00245 1.72445 A14 1.87383 0.00010 0.00305 -0.00578 -0.00284 1.87100 A15 2.03410 -0.00016 0.00097 -0.00530 -0.00444 2.02967 A16 1.71583 -0.00048 -0.00237 -0.00168 -0.00396 1.71188 A17 1.99509 0.00006 0.00120 0.00060 0.00182 1.99691 A18 1.60514 0.00032 0.00190 0.00420 0.00606 1.61121 A19 1.97904 -0.00023 -0.00208 -0.00165 -0.00381 1.97523 A20 1.98199 -0.00037 -0.00174 -0.00335 -0.00502 1.97697 A21 1.97504 0.00009 0.00094 0.00014 0.00118 1.97622 A22 1.97964 0.00001 0.00096 -0.00006 0.00084 1.98049 A23 1.92567 0.00016 0.00021 0.00095 0.00112 1.92679 A24 1.86181 0.00036 0.00090 0.00224 0.00307 1.86488 A25 2.05906 0.00432 0.00598 0.02240 0.02790 2.08696 A26 2.36223 -0.00468 -0.00672 -0.02421 -0.03130 2.33093 A27 1.85940 0.00056 -0.00025 0.00496 0.00467 1.86408 A28 2.05847 0.00449 0.00836 0.02257 0.03059 2.08907 A29 2.36129 -0.00504 -0.00592 -0.02621 -0.03271 2.32858 A30 2.12508 0.00236 0.00126 0.01326 0.01448 2.13956 A31 2.00589 -0.00415 -0.00771 -0.01822 -0.02596 1.97993 A32 2.15141 0.00178 0.00673 0.00429 0.01099 2.16240 A33 2.01208 0.00049 0.01685 -0.00604 0.01081 2.02289 A34 1.88234 -0.00098 0.00718 -0.01084 -0.00366 1.87868 A35 1.89782 0.00017 -0.00287 0.00167 -0.00121 1.89661 A36 1.89837 0.00025 -0.00234 0.00202 -0.00031 1.89806 A37 1.95311 0.00032 0.00047 0.00150 0.00197 1.95508 A38 1.95694 0.00031 -0.00234 0.00351 0.00117 1.95810 A39 1.87404 -0.00006 -0.00032 0.00226 0.00194 1.87597 A40 1.93413 0.00017 -0.00182 0.00302 0.00120 1.93533 A41 1.91496 -0.00020 0.00617 -0.00394 0.00223 1.91719 A42 1.94023 0.00003 -0.00182 -0.00030 -0.00213 1.93811 A43 1.89035 0.00006 -0.00075 0.00171 0.00096 1.89130 A44 1.89261 -0.00013 -0.00068 -0.00126 -0.00195 1.89065 A45 1.89027 0.00007 -0.00113 0.00082 -0.00031 1.88996 A46 2.12229 0.00210 0.00149 0.00936 0.01069 2.13298 A47 2.00719 -0.00426 -0.00754 -0.01768 -0.02538 1.98181 A48 2.15278 0.00215 0.00627 0.00682 0.01294 2.16571 A49 2.00704 0.00219 0.00923 0.00504 0.01427 2.02130 A50 1.88218 -0.00103 -0.00358 -0.00451 -0.00809 1.87410 A51 1.89558 0.00040 0.00219 0.00106 0.00324 1.89882 A52 1.89911 0.00025 0.00084 -0.00041 0.00041 1.89953 A53 1.95323 0.00020 0.00120 0.00060 0.00180 1.95504 A54 1.95766 0.00031 -0.00062 0.00221 0.00157 1.95924 A55 1.87476 -0.00011 0.00013 0.00106 0.00118 1.87594 A56 1.91419 -0.00005 -0.00033 0.00166 0.00133 1.91552 A57 1.93886 0.00010 0.00031 -0.00052 -0.00021 1.93865 A58 1.93558 0.00012 0.00043 0.00005 0.00047 1.93605 A59 1.89011 0.00002 0.00013 0.00027 0.00039 1.89051 A60 1.89049 0.00001 0.00029 0.00064 0.00092 1.89141 A61 1.89334 -0.00020 -0.00083 -0.00209 -0.00292 1.89042 A62 3.76100 -0.00036 0.00040 -0.00707 -0.00689 3.75411 A63 4.03788 -0.00051 0.00314 -0.01249 -0.00939 4.02849 D1 -0.62273 -0.00026 0.00844 -0.01727 -0.00878 -0.63152 D2 2.57724 0.00008 -0.01072 -0.00711 -0.01785 2.55939 D3 1.16176 -0.00105 0.00657 -0.02465 -0.01800 1.14376 D4 -1.92145 -0.00072 -0.01260 -0.01450 -0.02707 -1.94852 D5 -2.88316 -0.00011 0.01130 -0.01386 -0.00236 -2.88552 D6 0.31681 0.00023 -0.00786 -0.00370 -0.01143 0.30539 D7 0.93839 0.00011 -0.00463 0.00595 0.00144 0.93983 D8 -1.09209 -0.00010 -0.00611 0.00411 -0.00193 -1.09402 D9 2.97476 0.00019 -0.00305 0.00714 0.00413 2.97889 D10 -0.95393 0.00007 0.00018 0.00126 0.00145 -0.95248 D11 -2.98441 -0.00013 -0.00130 -0.00058 -0.00192 -2.98633 D12 1.08245 0.00016 0.00176 0.00244 0.00414 1.08659 D13 -3.11565 0.00010 -0.00100 0.00345 0.00260 -3.11305 D14 1.13706 -0.00011 -0.00248 0.00161 -0.00077 1.13629 D15 -1.07927 0.00018 0.00059 0.00464 0.00529 -1.07398 D16 -1.17303 0.00087 -0.00238 0.01498 0.01231 -1.16072 D17 1.88690 0.00057 0.01557 0.02676 0.04335 1.93025 D18 0.61242 0.00036 -0.00313 0.00653 0.00325 0.61568 D19 -2.61083 0.00005 0.01481 0.01830 0.03429 -2.57654 D20 2.84219 0.00008 -0.00776 0.00418 -0.00400 2.83820 D21 -0.38106 -0.00023 0.01018 0.01596 0.02704 -0.35402 D22 -0.00438 0.00026 -0.00854 0.02011 0.01164 0.00726 D23 -3.07622 0.00024 -0.01540 0.02342 0.00809 -3.06814 D24 3.07551 -0.00009 0.01179 0.00949 0.02135 3.09686 D25 0.00366 -0.00012 0.00493 0.01280 0.01780 0.02146 D26 0.63060 -0.00037 0.00526 -0.01812 -0.01281 0.61778 D27 -1.14411 0.00019 0.00731 -0.01439 -0.00709 -1.15120 D28 2.87590 0.00015 0.00212 -0.00563 -0.00342 2.87248 D29 -2.57697 -0.00032 0.01178 -0.02130 -0.00947 -2.58644 D30 1.93151 0.00024 0.01383 -0.01757 -0.00375 1.92776 D31 -0.33166 0.00019 0.00864 -0.00881 -0.00008 -0.33174 D32 -0.93970 -0.00010 -0.00079 0.00311 0.00247 -0.93723 D33 1.09423 -0.00017 -0.00194 0.00338 0.00153 1.09576 D34 -2.97810 0.00014 -0.00004 0.00476 0.00482 -2.97328 D35 0.96558 -0.00014 0.00172 -0.00360 -0.00181 0.96377 D36 2.99952 -0.00021 0.00057 -0.00333 -0.00276 2.99676 D37 -1.07282 0.00010 0.00248 -0.00195 0.00053 -1.07228 D38 1.12321 0.00016 -0.00343 0.00702 0.00330 1.12652 D39 -2.02995 0.00025 0.00346 0.03722 0.04168 -1.98827 D40 -0.65945 0.00052 -0.00266 0.01075 0.00791 -0.65154 D41 2.47057 0.00061 0.00423 0.04096 0.04629 2.51685 D42 -2.87493 0.00008 0.00146 -0.00474 -0.00373 -2.87866 D43 0.25509 0.00017 0.00836 0.02547 0.03465 0.28974 D44 0.02853 -0.00040 0.00384 -0.00900 -0.00510 0.02343 D45 -3.01045 -0.00078 -0.02026 -0.02778 -0.04716 -3.05761 D46 -3.09852 -0.00061 -0.00513 -0.04748 -0.05181 3.13286 D47 0.14568 -0.00100 -0.02922 -0.06626 -0.09386 0.05182 D48 0.37829 0.00020 0.03378 0.13111 0.16491 0.54320 D49 -2.71852 0.00055 0.02870 0.16705 0.19575 -2.52277 D50 -2.77908 0.00040 0.04341 0.17267 0.21608 -2.56300 D51 0.40730 0.00075 0.03833 0.20861 0.24693 0.65422 D52 0.37762 0.00018 0.00928 0.11480 0.12411 0.50172 D53 -2.72186 0.00030 0.00276 0.13200 0.13480 -2.58706 D54 -2.87536 0.00034 0.03477 0.13403 0.16875 -2.70661 D55 0.30835 0.00047 0.02825 0.15122 0.17944 0.48779 D56 3.09288 0.00039 0.01244 0.00998 0.02245 3.11533 D57 -0.00588 0.00051 0.00601 0.02723 0.03322 0.02734 D58 -3.10072 0.00017 0.00031 0.02767 0.02798 -3.07274 D59 -0.97944 0.00007 0.00348 0.02401 0.02748 -0.95196 D60 1.05623 0.00023 0.00021 0.02873 0.02895 1.08518 D61 0.99455 0.00007 0.01091 0.02991 0.04082 1.03537 D62 3.08122 0.00012 0.01279 0.03140 0.04420 3.12542 D63 -1.11153 0.00010 0.01424 0.02967 0.04391 -1.06762 D64 -1.09204 0.00029 0.00956 0.03393 0.04349 -1.04854 D65 0.99464 0.00034 0.01144 0.03543 0.04687 1.04151 D66 3.08507 0.00032 0.01289 0.03370 0.04659 3.13165 D67 3.08411 -0.00007 0.01130 0.02745 0.03875 3.12286 D68 -1.11240 -0.00002 0.01318 0.02895 0.04212 -1.07027 D69 0.97803 -0.00004 0.01463 0.02722 0.04184 1.01987 D70 3.09107 0.00037 0.01423 0.00441 0.01864 3.10971 D71 -0.00486 0.00073 0.00923 0.04100 0.05024 0.04538 D72 -3.11726 0.00028 0.00380 0.04141 0.04522 -3.07204 D73 -0.99723 0.00015 0.00442 0.04008 0.04450 -0.95274 D74 1.03847 0.00038 0.00622 0.04170 0.04792 1.08639 D75 3.09681 0.00013 0.00681 0.01810 0.02491 3.12172 D76 -1.09751 0.00019 0.00695 0.01918 0.02613 -1.07138 D77 1.00955 0.00008 0.00640 0.01621 0.02261 1.03216 D78 1.01302 0.00018 0.00569 0.01934 0.02504 1.03806 D79 3.10188 0.00023 0.00583 0.02043 0.02626 3.12814 D80 -1.07425 0.00012 0.00529 0.01746 0.02274 -1.05150 D81 -1.09556 -0.00004 0.00511 0.01598 0.02109 -1.07446 D82 0.99331 0.00001 0.00525 0.01706 0.02231 1.01562 D83 3.10036 -0.00010 0.00471 0.01409 0.01880 3.11916 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 1.029822 0.001800 NO RMS Displacement 0.213135 0.001200 NO Predicted change in Energy=-1.235535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039029 0.023547 -0.040441 2 6 0 0.071292 -0.063818 1.494609 3 6 0 1.360318 -0.258846 1.787050 4 6 0 2.128196 -0.293639 0.453068 5 6 0 1.295411 0.766413 -0.329263 6 1 0 1.338118 1.763864 0.117395 7 1 0 1.541868 0.814690 -1.395449 8 6 0 1.655834 -1.550233 -0.313693 9 6 0 0.348041 -1.369578 -0.592719 10 6 0 -0.687011 -2.225550 -1.212747 11 8 0 -1.668167 -1.767774 -1.773856 12 8 0 -0.468291 -3.542540 -1.037716 13 6 0 -1.467121 -4.428288 -1.594020 14 6 0 -1.090701 -5.846646 -1.207176 15 1 0 -1.050505 -5.956676 -0.119017 16 1 0 -1.835483 -6.548866 -1.597844 17 1 0 -0.113084 -6.119581 -1.617064 18 1 0 -2.447431 -4.142069 -1.200378 19 1 0 -1.495232 -4.289406 -2.679593 20 6 0 2.606852 -2.654258 -0.561048 21 8 0 3.514078 -2.915760 0.210544 22 8 0 2.425744 -3.264457 -1.746898 23 6 0 3.357083 -4.326491 -2.057369 24 6 0 3.044600 -4.806897 -3.461738 25 1 0 3.743409 -5.601299 -3.745278 26 1 0 2.026886 -5.205447 -3.524154 27 1 0 3.139062 -3.990258 -4.184370 28 1 0 4.376727 -3.936887 -1.974318 29 1 0 3.247221 -5.121681 -1.313107 30 1 0 3.210263 -0.184974 0.516223 31 1 0 1.813990 -0.430936 2.756126 32 1 0 -0.774183 -0.021166 2.171519 33 1 0 -0.966680 0.421434 -0.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541487 0.000000 3 C 2.318975 1.336093 0.000000 4 C 2.245222 2.316998 1.539596 0.000000 5 C 1.554349 2.348246 2.352477 1.558615 0.000000 6 H 2.224894 2.615719 2.622898 2.229399 1.093726 7 H 2.227373 3.359584 3.363590 2.233649 1.095365 8 C 2.328950 2.826686 2.483572 1.545987 2.344567 9 C 1.547782 2.477607 2.814557 2.328147 2.351462 10 C 2.617750 3.546531 4.130165 3.799027 3.696266 11 O 2.977860 4.075789 4.912092 4.641621 4.158335 12 O 3.727707 4.336511 4.701676 4.418092 4.709525 13 C 4.926651 5.563717 6.067149 5.849120 6.017983 14 C 6.076714 6.487755 6.796793 6.629751 7.084971 15 H 6.065667 6.211923 6.473827 6.519311 7.123724 16 H 6.989232 7.433365 7.825280 7.684065 8.057611 17 H 6.342653 6.810930 6.935930 6.576503 7.145572 18 H 4.949567 5.499005 6.205088 6.203279 6.233852 19 H 5.261864 6.142764 6.659616 6.237704 6.234825 20 C 3.800310 4.167154 3.578465 2.613440 3.670775 21 O 4.618127 4.651362 3.766065 2.975736 4.332698 22 O 4.449503 5.127855 4.760002 3.708658 4.419870 23 C 5.875747 6.448515 5.942420 4.906766 5.759731 24 C 6.674371 7.476813 7.146422 6.044419 6.628261 25 H 7.724737 8.461948 8.051558 6.957462 7.629522 26 H 6.614124 7.446387 7.288489 6.320951 6.812158 27 H 6.586581 7.555061 7.262591 6.016035 6.394280 28 H 6.238896 6.750621 6.064206 4.921519 5.858476 29 H 6.236384 6.599376 6.067828 5.261329 6.280697 30 H 3.303219 3.290145 2.245608 1.089342 2.299269 31 H 3.385413 2.182475 1.083763 2.328444 3.349954 32 H 2.331355 1.083907 2.181835 3.383950 3.340271 33 H 1.089155 2.256722 3.298529 3.302180 2.291408 6 7 8 9 10 6 H 0.000000 7 H 1.797538 0.000000 8 C 3.357085 2.603083 0.000000 9 C 3.361989 2.615459 1.349375 0.000000 10 C 4.667531 3.774167 2.598705 1.479343 0.000000 11 O 5.008698 4.137226 3.637084 2.370389 1.219455 12 O 5.723226 4.811877 3.000900 2.363511 1.346454 13 C 7.010069 6.048328 4.435683 3.695014 2.367699 14 C 8.097748 7.165142 5.176962 4.742539 3.643533 15 H 8.085057 7.362137 5.174834 4.818899 3.905083 16 H 9.061748 8.103667 6.230945 5.709911 4.489805 17 H 8.201405 7.132467 5.070186 4.881030 3.956810 18 H 7.137714 6.365691 4.933620 3.983795 2.602361 19 H 7.245212 6.076578 4.798934 4.034612 2.657887 20 C 4.646480 3.723441 1.478003 2.598775 3.384972 21 O 5.161624 4.514984 2.364860 3.613821 4.489019 22 O 5.471978 4.188579 2.363346 3.039662 3.324739 23 C 6.774824 5.492256 3.693543 4.465744 4.634871 24 C 7.674450 6.174948 4.737586 5.226649 5.064211 25 H 8.657442 7.178676 5.704813 6.274920 6.118662 26 H 7.893452 6.403802 4.879071 5.111333 4.646249 27 H 7.406653 5.780712 4.809972 5.249545 5.155926 28 H 6.790212 5.563182 3.982092 4.972947 5.399084 29 H 7.287094 6.177014 4.035664 4.796090 4.886289 30 H 2.731659 2.727152 2.229113 3.290190 4.726736 31 H 3.465040 4.342949 3.271334 3.774231 5.022708 32 H 3.444934 4.334283 3.797276 3.273929 4.039822 33 H 2.726847 2.709631 3.283827 2.226364 2.768959 11 12 13 14 15 11 O 0.000000 12 O 2.265260 0.000000 13 C 2.674154 1.446266 0.000000 14 C 4.158340 2.392701 1.517590 0.000000 15 H 4.546086 2.647835 2.164525 1.094446 0.000000 16 H 4.787256 3.349769 2.152337 1.095644 1.775897 17 H 4.623970 2.665137 2.166661 1.094640 1.774666 18 H 2.563866 2.074341 1.094478 2.178611 2.532497 19 H 2.684939 2.075615 1.094782 2.180975 3.087737 20 C 4.531286 3.236164 4.561959 4.927547 4.947486 21 O 5.666691 4.220222 5.509677 5.639505 5.494652 22 O 4.359002 2.992609 4.065990 4.395951 4.688533 23 C 5.646287 4.035809 4.847474 4.776660 5.083458 24 C 5.856226 4.451391 4.897687 4.823364 5.409774 25 H 6.918640 5.413668 5.757907 5.465417 6.021435 26 H 5.341775 3.895324 4.066630 3.936861 4.650767 27 H 5.818889 4.807794 5.302708 5.495521 6.160062 28 H 6.425417 4.950448 5.876790 5.841956 6.080834 29 H 5.968419 4.046548 4.773335 4.399359 4.538008 30 H 5.616832 5.217254 6.658586 7.315937 7.202098 31 H 5.867989 5.411480 6.757831 7.312654 6.856062 32 H 4.406341 4.774184 5.837994 6.741809 6.368139 33 H 2.652994 4.038238 5.007988 6.314913 6.387221 16 17 18 19 20 16 H 0.000000 17 H 1.775194 0.000000 18 H 2.514981 3.087613 0.000000 19 H 2.528064 2.527615 1.765352 0.000000 20 C 5.998105 4.530087 5.307363 4.897860 0.000000 21 O 6.714725 5.173097 6.247730 5.944155 1.219343 22 O 5.382157 3.822857 4.981639 4.158665 1.345876 23 C 5.666821 3.930789 5.870335 4.892187 2.366048 24 C 5.506702 3.885476 5.976466 4.635689 3.638609 25 H 6.052553 4.435138 6.850721 5.504553 4.485101 26 H 4.520325 3.008672 5.152691 3.736004 3.952837 27 H 6.163010 4.658490 6.335310 4.881651 3.898282 28 H 6.749498 5.005016 6.870969 5.924659 2.602869 29 H 5.286948 3.518500 5.779395 5.005079 2.657788 30 H 8.392137 7.128472 7.114410 7.014363 2.760794 31 H 8.348939 7.429609 6.898272 7.442163 4.071294 32 H 7.612183 7.209791 5.581335 6.501621 5.082469 33 H 7.117469 6.698991 4.856115 5.238727 4.716189 21 22 23 24 25 21 O 0.000000 22 O 2.266636 0.000000 23 C 2.675488 1.446271 0.000000 24 C 4.157218 2.388049 1.516802 0.000000 25 H 4.786778 3.345235 2.150215 1.095356 0.000000 26 H 4.626270 2.661798 2.166436 1.094750 1.775400 27 H 4.539874 2.641379 2.164422 1.094541 1.775807 28 H 2.561344 2.076106 1.094697 2.178049 2.511505 29 H 2.694218 2.076602 1.094679 2.180999 2.528180 30 H 2.764586 3.901334 4.878226 6.100311 6.912396 31 H 3.942669 5.355400 6.381709 7.702289 8.527812 32 H 5.532927 6.009365 7.313458 8.319850 9.303495 33 H 5.625820 5.174681 6.619867 7.245605 8.325849 26 27 28 29 30 26 H 0.000000 27 H 1.774684 0.000000 28 H 3.087553 2.533573 0.000000 29 H 2.526848 3.088036 1.765424 0.000000 30 H 6.552113 6.048210 4.651912 5.264873 0.000000 31 H 7.891970 7.911705 6.421559 6.373060 2.650894 32 H 8.195331 8.453668 7.684576 7.370859 4.317713 33 H 7.076449 7.090040 7.061992 7.016319 4.329826 31 32 33 31 H 0.000000 32 H 2.684831 0.000000 33 H 4.328432 2.665183 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.514990 -0.887991 0.577659 2 6 0 3.194827 -0.782488 -0.801787 3 6 0 3.117128 0.495650 -1.183197 4 6 0 2.394558 1.261439 -0.059892 5 6 0 2.961432 0.480515 1.164074 6 1 0 4.046431 0.570676 1.268408 7 1 0 2.465124 0.729358 2.108309 8 6 0 0.943917 0.729841 -0.004028 9 6 0 1.016563 -0.567733 0.359066 10 6 0 0.009500 -1.642288 0.499103 11 8 0 0.169424 -2.600264 1.236516 12 8 0 -1.055711 -1.486797 -0.309653 13 6 0 -2.058553 -2.526616 -0.240574 14 6 0 -3.113350 -2.218519 -1.287263 15 1 0 -2.671598 -2.183994 -2.288000 16 1 0 -3.885403 -2.995868 -1.277383 17 1 0 -3.593600 -1.254920 -1.089596 18 1 0 -1.574710 -3.492265 -0.417491 19 1 0 -2.474487 -2.547692 0.771900 20 6 0 -0.175941 1.627111 -0.358029 21 8 0 -0.058250 2.520547 -1.179441 22 8 0 -1.285245 1.417459 0.374688 23 6 0 -2.399107 2.297099 0.096762 24 6 0 -3.498567 1.962496 1.086669 25 1 0 -4.357236 2.622650 0.923303 26 1 0 -3.833259 0.926925 0.968127 27 1 0 -3.151686 2.096110 2.116155 28 1 0 -2.062039 3.334164 0.192907 29 1 0 -2.716027 2.149120 -0.940535 30 1 0 2.475400 2.347441 -0.086926 31 1 0 3.428959 0.940254 -2.121082 32 1 0 3.602020 -1.625188 -1.348508 33 1 0 2.695985 -1.795434 1.152155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5741381 0.3990795 0.2784199 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1250.6759982458 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.02D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.015791 0.001732 -0.006110 Ang= 1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.870513619 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000776469 -0.002045839 0.001087280 2 6 -0.000384521 0.000785602 0.000317162 3 6 -0.000524318 -0.000000122 0.000469532 4 6 -0.001591152 0.000231376 0.000132649 5 6 0.001976926 0.000833541 -0.000854599 6 1 0.000189402 0.000208513 0.000148532 7 1 0.000121554 0.000158512 -0.000078402 8 6 -0.000396402 0.000138935 -0.001039835 9 6 -0.001231388 0.000549655 0.000386707 10 6 -0.001433950 0.001461934 -0.000538552 11 8 0.002026026 -0.001658292 0.000675737 12 8 0.001331508 -0.001106025 -0.000200067 13 6 -0.000279455 0.000189596 -0.000100160 14 6 0.000155564 0.000367509 -0.000230696 15 1 -0.000009203 -0.000012667 0.000110969 16 1 0.000003336 0.000239786 -0.000041664 17 1 0.000233414 0.000050914 0.000048002 18 1 -0.000099416 0.000083300 0.000034621 19 1 0.000018821 -0.000085186 -0.000215472 20 6 0.003115925 0.000807180 0.001506901 21 8 -0.002492426 -0.000735421 -0.001792460 22 8 -0.001521272 -0.000881000 0.000290111 23 6 0.000200401 0.000376971 -0.000164659 24 6 -0.000048427 -0.000524393 0.000101285 25 1 0.000021969 -0.000110803 -0.000076265 26 1 -0.000141973 0.000151339 0.000024417 27 1 0.000071114 0.000065598 0.000030166 28 1 -0.000087117 0.000181949 0.000132542 29 1 -0.000168796 -0.000200414 0.000099261 30 1 0.000119745 0.000636261 -0.000371518 31 1 0.000121012 0.000216679 -0.000072376 32 1 -0.000091070 -0.000567541 0.000072895 33 1 0.000017700 0.000192552 0.000107958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115925 RMS 0.000788161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565423 RMS 0.000867630 Search for a local minimum. Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.05D-03 DEPred=-1.24D-03 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 2.3577D+00 1.7369D+00 Trust test= 8.53D-01 RLast= 5.79D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00384 0.00511 0.00569 0.00614 0.00918 Eigenvalues --- 0.00998 0.01044 0.01136 0.01165 0.01275 Eigenvalues --- 0.01558 0.01699 0.01886 0.02186 0.02444 Eigenvalues --- 0.02524 0.03753 0.04010 0.04660 0.05315 Eigenvalues --- 0.05335 0.05405 0.05490 0.05608 0.05631 Eigenvalues --- 0.05640 0.05648 0.05735 0.05779 0.06401 Eigenvalues --- 0.06644 0.07012 0.08510 0.09329 0.11275 Eigenvalues --- 0.11320 0.11727 0.12358 0.13604 0.13640 Eigenvalues --- 0.15869 0.15946 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16008 0.16145 0.17330 0.20014 Eigenvalues --- 0.20467 0.20773 0.21342 0.21778 0.22022 Eigenvalues --- 0.24665 0.24932 0.24945 0.24993 0.25011 Eigenvalues --- 0.25298 0.26000 0.27442 0.27962 0.30156 Eigenvalues --- 0.30591 0.31135 0.32062 0.33000 0.34080 Eigenvalues --- 0.34516 0.34636 0.34650 0.34662 0.34695 Eigenvalues --- 0.34728 0.34733 0.34837 0.34868 0.34910 Eigenvalues --- 0.35040 0.35542 0.35727 0.35798 0.37230 Eigenvalues --- 0.39626 0.41740 0.48068 0.53706 0.56488 Eigenvalues --- 0.59576 0.89059 0.91332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.96391016D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93162 0.06838 Iteration 1 RMS(Cart)= 0.10038401 RMS(Int)= 0.00158223 Iteration 2 RMS(Cart)= 0.00269235 RMS(Int)= 0.00014001 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00013999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91299 0.00009 -0.00007 0.00147 0.00130 2.91429 R2 2.93729 0.00175 0.00033 0.00472 0.00516 2.94245 R3 2.92488 -0.00031 -0.00007 -0.00140 -0.00150 2.92339 R4 2.05821 0.00001 -0.00005 0.00036 0.00031 2.05852 R5 2.52485 -0.00017 -0.00008 -0.00005 -0.00018 2.52467 R6 2.04829 0.00009 0.00003 -0.00002 0.00001 2.04830 R7 2.90941 0.00071 0.00025 -0.00115 -0.00082 2.90859 R8 2.04801 -0.00005 0.00003 -0.00052 -0.00050 2.04752 R9 2.94536 -0.00064 -0.00045 -0.00128 -0.00183 2.94353 R10 2.92149 0.00067 0.00042 -0.00208 -0.00160 2.91989 R11 2.05856 0.00016 -0.00003 0.00067 0.00064 2.05920 R12 2.06684 0.00026 0.00003 0.00041 0.00045 2.06729 R13 2.06994 0.00011 0.00004 0.00014 0.00018 2.07012 R14 2.54995 -0.00218 0.00043 -0.00297 -0.00250 2.54745 R15 2.79302 -0.00006 0.00027 0.00000 0.00027 2.79329 R16 2.79555 -0.00091 0.00034 -0.00284 -0.00250 2.79306 R17 2.30444 -0.00256 0.00000 -0.00296 -0.00295 2.30148 R18 2.54443 0.00043 -0.00020 0.00114 0.00095 2.54537 R19 2.73305 -0.00038 0.00026 -0.00300 -0.00274 2.73031 R20 2.86783 -0.00053 -0.00008 -0.00154 -0.00162 2.86621 R21 2.06826 0.00012 0.00005 0.00007 0.00011 2.06838 R22 2.06884 0.00020 -0.00001 0.00078 0.00077 2.06960 R23 2.06820 0.00011 0.00004 -0.00006 -0.00002 2.06819 R24 2.07047 -0.00014 0.00001 -0.00037 -0.00037 2.07010 R25 2.06857 0.00018 -0.00006 0.00030 0.00024 2.06881 R26 2.30422 -0.00283 -0.00001 -0.00314 -0.00315 2.30108 R27 2.54334 0.00028 -0.00016 0.00033 0.00017 2.54351 R28 2.73306 -0.00009 0.00014 -0.00142 -0.00128 2.73178 R29 2.86634 0.00009 -0.00004 0.00007 0.00003 2.86637 R30 2.06868 -0.00001 0.00005 -0.00033 -0.00027 2.06840 R31 2.06864 0.00023 -0.00001 0.00084 0.00083 2.06947 R32 2.06992 0.00011 0.00005 -0.00001 0.00004 2.06996 R33 2.06878 0.00008 -0.00009 0.00022 0.00013 2.06891 R34 2.06838 0.00004 0.00003 -0.00018 -0.00015 2.06823 A1 1.72206 0.00037 0.00047 0.00055 0.00108 1.72313 A2 1.86128 0.00035 -0.00020 0.00435 0.00419 1.86547 A3 2.04402 -0.00030 -0.00050 0.00045 -0.00007 2.04395 A4 1.72053 -0.00022 0.00048 -0.00275 -0.00232 1.71821 A5 2.07924 -0.00014 0.00030 -0.00427 -0.00401 2.07522 A6 1.99080 0.00003 -0.00036 0.00164 0.00128 1.99208 A7 1.87055 -0.00038 -0.00024 -0.00052 -0.00083 1.86972 A8 2.16983 0.00026 -0.00001 0.00183 0.00186 2.17169 A9 2.24158 0.00012 0.00021 -0.00153 -0.00128 2.24030 A10 1.87008 0.00010 -0.00009 -0.00086 -0.00087 1.86921 A11 2.24306 0.00005 0.00005 0.00030 0.00030 2.24336 A12 2.16807 -0.00017 0.00003 0.00034 0.00032 2.16839 A13 1.72445 0.00038 0.00017 0.00285 0.00298 1.72743 A14 1.87100 -0.00029 0.00019 -0.00103 -0.00085 1.87014 A15 2.02967 -0.00002 0.00030 -0.00015 0.00009 2.02976 A16 1.71188 0.00008 0.00027 0.00230 0.00262 1.71450 A17 1.99691 0.00044 -0.00012 0.00250 0.00238 1.99929 A18 1.61121 -0.00074 -0.00041 -0.00307 -0.00352 1.60769 A19 1.97523 0.00030 0.00026 -0.00016 0.00007 1.97530 A20 1.97697 0.00025 0.00034 0.00023 0.00062 1.97759 A21 1.97622 0.00013 -0.00008 -0.00068 -0.00073 1.97549 A22 1.98049 0.00021 -0.00006 0.00215 0.00208 1.98256 A23 1.92679 -0.00019 -0.00008 0.00097 0.00089 1.92768 A24 1.86488 0.00019 -0.00021 0.00030 -0.00003 1.86485 A25 2.08696 0.00402 -0.00191 0.01877 0.01646 2.10342 A26 2.33093 -0.00422 0.00214 -0.02035 -0.01849 2.31244 A27 1.86408 0.00031 -0.00032 -0.00006 -0.00034 1.86374 A28 2.08907 0.00427 -0.00209 0.02281 0.02065 2.10972 A29 2.32858 -0.00457 0.00224 -0.02159 -0.01946 2.30912 A30 2.13956 0.00157 -0.00099 0.00939 0.00838 2.14793 A31 1.97993 -0.00133 0.00177 -0.00676 -0.00501 1.97492 A32 2.16240 -0.00016 -0.00075 -0.00203 -0.00281 2.15959 A33 2.02289 -0.00083 -0.00074 -0.00717 -0.00791 2.01498 A34 1.87868 -0.00082 0.00025 -0.00195 -0.00170 1.87698 A35 1.89661 0.00029 0.00008 -0.00051 -0.00043 1.89618 A36 1.89806 0.00030 0.00002 -0.00057 -0.00055 1.89751 A37 1.95508 0.00035 -0.00013 0.00211 0.00198 1.95706 A38 1.95810 -0.00003 -0.00008 -0.00070 -0.00078 1.95732 A39 1.87597 -0.00006 -0.00013 0.00154 0.00141 1.87738 A40 1.93533 0.00004 -0.00008 0.00034 0.00026 1.93559 A41 1.91719 -0.00026 -0.00015 0.00017 0.00001 1.91721 A42 1.93811 -0.00002 0.00015 -0.00169 -0.00155 1.93656 A43 1.89130 0.00010 -0.00007 0.00104 0.00097 1.89227 A44 1.89065 -0.00002 0.00013 -0.00057 -0.00044 1.89022 A45 1.88996 0.00017 0.00002 0.00079 0.00081 1.89077 A46 2.13298 0.00174 -0.00073 0.00896 0.00748 2.14046 A47 1.98181 -0.00134 0.00174 -0.00460 -0.00361 1.97820 A48 2.16571 -0.00023 -0.00088 0.00043 -0.00121 2.16451 A49 2.02130 -0.00050 -0.00098 -0.00437 -0.00534 2.01596 A50 1.87410 0.00026 0.00055 0.00030 0.00085 1.87495 A51 1.89882 -0.00018 -0.00022 0.00055 0.00033 1.89915 A52 1.89953 -0.00014 -0.00003 -0.00272 -0.00275 1.89678 A53 1.95504 0.00028 -0.00012 0.00258 0.00245 1.95749 A54 1.95924 -0.00030 -0.00011 -0.00177 -0.00188 1.95736 A55 1.87594 0.00007 -0.00008 0.00095 0.00087 1.87681 A56 1.91552 0.00016 -0.00009 0.00224 0.00214 1.91767 A57 1.93865 -0.00011 0.00001 -0.00120 -0.00119 1.93746 A58 1.93605 -0.00014 -0.00003 -0.00111 -0.00114 1.93491 A59 1.89051 0.00004 -0.00003 0.00089 0.00087 1.89137 A60 1.89141 0.00000 -0.00006 0.00057 0.00050 1.89191 A61 1.89042 0.00005 0.00020 -0.00135 -0.00115 1.88927 A62 3.75411 0.00036 0.00047 0.00270 0.00308 3.75719 A63 4.02849 0.00048 0.00064 0.00562 0.00624 4.03473 D1 -0.63152 -0.00002 0.00060 -0.00034 0.00028 -0.63124 D2 2.55939 0.00022 0.00122 0.00394 0.00517 2.56456 D3 1.14376 -0.00006 0.00123 -0.00214 -0.00092 1.14284 D4 -1.94852 0.00018 0.00185 0.00214 0.00398 -1.94454 D5 -2.88552 0.00006 0.00016 0.00441 0.00461 -2.88091 D6 0.30539 0.00030 0.00078 0.00869 0.00951 0.31489 D7 0.93983 0.00020 -0.00010 -0.00024 -0.00030 0.93953 D8 -1.09402 0.00034 0.00013 0.00209 0.00225 -1.09177 D9 2.97889 0.00013 -0.00028 0.00069 0.00042 2.97932 D10 -0.95248 -0.00019 -0.00010 -0.00427 -0.00436 -0.95685 D11 -2.98633 -0.00005 0.00013 -0.00194 -0.00182 -2.98814 D12 1.08659 -0.00026 -0.00028 -0.00334 -0.00364 1.08295 D13 -3.11305 0.00002 -0.00018 -0.00187 -0.00200 -3.11506 D14 1.13629 0.00016 0.00005 0.00046 0.00054 1.13683 D15 -1.07398 -0.00005 -0.00036 -0.00094 -0.00128 -1.07526 D16 -1.16072 0.00000 -0.00084 0.00989 0.00897 -1.15175 D17 1.93025 -0.00004 -0.00296 0.02909 0.02637 1.95662 D18 0.61568 0.00039 -0.00022 0.01048 0.01024 0.62592 D19 -2.57654 0.00035 -0.00234 0.02968 0.02764 -2.54890 D20 2.83820 0.00009 0.00027 0.00430 0.00447 2.84267 D21 -0.35402 0.00005 -0.00185 0.02350 0.02187 -0.33215 D22 0.00726 0.00003 -0.00080 0.00006 -0.00073 0.00653 D23 -3.06814 0.00020 -0.00055 0.00375 0.00321 -3.06493 D24 3.09686 -0.00022 -0.00146 -0.00432 -0.00577 3.09109 D25 0.02146 -0.00004 -0.00122 -0.00063 -0.00183 0.01964 D26 0.61778 0.00055 0.00088 0.00195 0.00285 0.62064 D27 -1.15120 0.00039 0.00048 -0.00128 -0.00080 -1.15200 D28 2.87248 0.00007 0.00023 -0.00367 -0.00339 2.86910 D29 -2.58644 0.00040 0.00065 -0.00154 -0.00088 -2.58732 D30 1.92776 0.00024 0.00026 -0.00477 -0.00453 1.92324 D31 -0.33174 -0.00008 0.00001 -0.00716 -0.00711 -0.33886 D32 -0.93723 0.00005 -0.00017 -0.00079 -0.00091 -0.93813 D33 1.09576 0.00006 -0.00010 -0.00268 -0.00276 1.09300 D34 -2.97328 0.00009 -0.00033 -0.00006 -0.00036 -2.97365 D35 0.96377 -0.00015 0.00012 -0.00079 -0.00061 0.96316 D36 2.99676 -0.00015 0.00019 -0.00268 -0.00247 2.99429 D37 -1.07228 -0.00011 -0.00004 -0.00006 -0.00007 -1.07235 D38 1.12652 0.00007 -0.00023 0.00994 0.00963 1.13615 D39 -1.98827 0.00047 -0.00285 0.05166 0.04926 -1.93901 D40 -0.65154 -0.00030 -0.00054 0.00632 0.00572 -0.64582 D41 2.51685 0.00009 -0.00316 0.04804 0.04535 2.56220 D42 -2.87866 0.00014 0.00025 0.01083 0.01092 -2.86774 D43 0.28974 0.00054 -0.00237 0.05256 0.05055 0.34028 D44 0.02343 -0.00044 0.00035 -0.01137 -0.01101 0.01242 D45 -3.05761 -0.00080 0.00322 -0.03638 -0.03301 -3.09062 D46 3.13286 -0.00071 0.00354 -0.06049 -0.05648 3.07637 D47 0.05182 -0.00107 0.00642 -0.08549 -0.07848 -0.02666 D48 0.54320 0.00040 -0.01128 0.04560 0.03442 0.57761 D49 -2.52277 -0.00208 -0.01339 -0.02177 -0.03519 -2.55796 D50 -2.56300 0.00078 -0.01478 0.10003 0.08529 -2.47771 D51 0.65422 -0.00170 -0.01688 0.03266 0.01568 0.66991 D52 0.50172 0.00008 -0.00849 0.02051 0.01200 0.51372 D53 -2.58706 -0.00152 -0.00922 0.00845 -0.00082 -2.58788 D54 -2.70661 0.00032 -0.01154 0.04721 0.03572 -2.67088 D55 0.48779 -0.00128 -0.01227 0.03515 0.02290 0.51069 D56 3.11533 0.00131 -0.00153 0.03211 0.03055 -3.13731 D57 0.02734 -0.00038 -0.00227 0.01948 0.01724 0.04458 D58 -3.07274 -0.00026 -0.00191 0.01126 0.00935 -3.06339 D59 -0.95196 -0.00016 -0.00188 0.01236 0.01048 -0.94148 D60 1.08518 0.00010 -0.00198 0.01360 0.01162 1.09679 D61 1.03537 0.00011 -0.00279 0.02662 0.02383 1.05920 D62 3.12542 0.00010 -0.00302 0.02823 0.02521 -3.13255 D63 -1.06762 0.00013 -0.00300 0.02825 0.02524 -1.04238 D64 -1.04854 0.00008 -0.00297 0.02726 0.02428 -1.02426 D65 1.04151 0.00007 -0.00320 0.02887 0.02566 1.06717 D66 3.13165 0.00009 -0.00319 0.02888 0.02570 -3.12584 D67 3.12286 -0.00007 -0.00265 0.02424 0.02159 -3.13874 D68 -1.07027 -0.00009 -0.00288 0.02585 0.02297 -1.04730 D69 1.01987 -0.00006 -0.00286 0.02586 0.02300 1.04287 D70 3.10971 0.00173 -0.00127 0.06086 0.05946 -3.11402 D71 0.04538 -0.00091 -0.00344 -0.00839 -0.01169 0.03369 D72 -3.07204 -0.00035 -0.00309 0.01545 0.01236 -3.05968 D73 -0.95274 0.00004 -0.00304 0.01905 0.01600 -0.93673 D74 1.08639 -0.00006 -0.00328 0.01898 0.01571 1.10209 D75 3.12172 0.00013 -0.00170 0.02172 0.02002 -3.14145 D76 -1.07138 0.00022 -0.00179 0.02352 0.02173 -1.04965 D77 1.03216 0.00011 -0.00155 0.02027 0.01872 1.05088 D78 1.03806 0.00002 -0.00171 0.01934 0.01762 1.05568 D79 3.12814 0.00011 -0.00180 0.02114 0.01934 -3.13570 D80 -1.05150 0.00001 -0.00156 0.01789 0.01633 -1.03517 D81 -1.07446 -0.00006 -0.00144 0.01752 0.01607 -1.05839 D82 1.01562 0.00003 -0.00153 0.01932 0.01779 1.03341 D83 3.11916 -0.00007 -0.00129 0.01607 0.01478 3.13395 Item Value Threshold Converged? Maximum Force 0.004565 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.380914 0.001800 NO RMS Displacement 0.100555 0.001200 NO Predicted change in Energy=-4.672115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055553 0.037718 0.008361 2 6 0 0.103274 -0.062415 1.539064 3 6 0 1.404567 -0.232417 1.789305 4 6 0 2.129497 -0.238215 0.431565 5 6 0 1.255510 0.812984 -0.315019 6 1 0 1.292194 1.806270 0.141922 7 1 0 1.467719 0.877164 -1.387810 8 6 0 1.659837 -1.497714 -0.330362 9 6 0 0.343972 -1.337921 -0.575744 10 6 0 -0.663091 -2.213804 -1.210727 11 8 0 -1.652999 -1.786434 -1.777028 12 8 0 -0.397903 -3.525207 -1.055215 13 6 0 -1.349338 -4.427290 -1.662272 14 6 0 -0.944402 -5.839744 -1.286129 15 1 0 -0.962833 -5.975125 -0.200254 16 1 0 -1.638315 -6.557959 -1.736308 17 1 0 0.065302 -6.065953 -1.643679 18 1 0 -2.350917 -4.175153 -1.299945 19 1 0 -1.340624 -4.270082 -2.746083 20 6 0 2.592326 -2.618195 -0.575120 21 8 0 3.473960 -2.921932 0.207954 22 8 0 2.370224 -3.251745 -1.741700 23 6 0 3.233796 -4.379076 -2.012083 24 6 0 2.907496 -4.876922 -3.407220 25 1 0 3.541838 -5.735091 -3.654209 26 1 0 1.860772 -5.190093 -3.477382 27 1 0 3.081370 -4.093333 -4.151265 28 1 0 4.275494 -4.055213 -1.922500 29 1 0 3.059698 -5.145148 -1.249124 30 1 0 3.210432 -0.103580 0.460875 31 1 0 1.891717 -0.406949 2.741248 32 1 0 -0.720957 -0.049227 2.242867 33 1 0 -1.001986 0.423732 -0.368304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542175 0.000000 3 C 2.318768 1.335996 0.000000 4 C 2.242696 2.315824 1.539160 0.000000 5 C 1.557080 2.351934 2.354413 1.557647 0.000000 6 H 2.227563 2.618686 2.623498 2.228203 1.093964 7 H 2.230319 3.363199 3.365891 2.234312 1.095460 8 C 2.326982 2.824487 2.481759 1.545138 2.345857 9 C 1.546991 2.481384 2.817882 2.326398 2.350590 10 C 2.631469 3.574512 4.147444 3.794552 3.693882 11 O 3.011142 4.129553 4.947970 4.645659 4.165797 12 O 3.734010 4.355731 4.709847 4.404836 4.701230 13 C 4.939756 5.604531 6.090512 5.833935 6.005064 14 C 6.083611 6.515894 6.813081 6.616378 7.073999 15 H 6.084484 6.254754 6.522393 6.547811 7.142313 16 H 7.003711 7.480194 7.855034 7.670414 8.045191 17 H 6.324448 6.795129 6.899939 6.521509 7.106456 18 H 4.972790 5.567553 6.260375 6.210614 6.233611 19 H 5.272145 6.176714 6.663974 6.196381 6.203833 20 C 3.795469 4.146946 3.562753 2.625248 3.691574 21 O 4.610513 4.616299 3.743868 3.009970 4.375457 22 O 4.446085 5.106300 4.745190 3.723224 4.449723 23 C 5.866011 6.406589 5.915354 4.933318 5.809573 24 C 6.678288 7.450427 7.129803 6.071174 6.683248 25 H 7.725345 8.424551 8.029893 6.993132 7.697712 26 H 6.569072 7.385568 7.247390 6.314521 6.812034 27 H 6.648936 7.582691 7.280708 6.063854 6.490185 28 H 6.264046 6.732925 6.052560 4.971559 5.950096 29 H 6.176419 6.507581 6.008863 5.269533 6.294997 30 H 3.300211 3.289166 2.245545 1.089681 2.294302 31 H 3.385005 2.182310 1.083500 2.328013 3.351681 32 H 2.333097 1.083915 2.181085 3.382547 3.345536 33 H 1.089320 2.257430 3.298076 3.299114 2.291428 6 7 8 9 10 6 H 0.000000 7 H 1.798368 0.000000 8 C 3.357756 2.606752 0.000000 9 C 3.361563 2.613209 1.348053 0.000000 10 C 4.670523 3.758429 2.585308 1.478022 0.000000 11 O 5.026336 4.121301 3.626442 2.373213 1.217892 12 O 5.719633 4.792915 2.978327 2.358917 1.346954 13 C 7.006431 6.012352 4.405852 3.686739 2.361006 14 C 8.093406 7.137614 5.152550 4.736134 3.637618 15 H 8.108781 7.366935 5.190619 4.832431 3.906204 16 H 9.059578 8.065356 6.201659 5.703084 4.483189 17 H 8.164896 7.087956 5.013597 4.855145 3.944244 18 H 7.150431 6.333689 4.918833 3.979545 2.589133 19 H 7.224566 6.018791 4.745998 4.018184 2.654176 20 C 4.666945 3.760684 1.478147 2.587314 3.341446 21 O 5.207721 4.583078 2.368380 3.594454 4.430495 22 O 5.503971 4.241185 2.360752 3.021236 3.249654 23 C 6.831403 5.580037 3.688872 4.434273 4.529493 24 C 7.737613 6.265819 4.737378 5.207056 4.966475 25 H 8.737484 7.291122 5.704844 6.248071 6.004290 26 H 7.897577 6.429029 4.855694 5.055631 4.512860 27 H 7.512517 5.911548 4.832938 5.279203 5.118631 28 H 6.893395 5.700688 3.989657 4.965308 5.318555 29 H 7.306250 6.230721 4.013416 4.724784 4.738502 30 H 2.725600 2.723334 2.230249 3.288581 4.717147 31 H 3.466159 4.344864 3.267771 3.776859 5.040820 32 H 3.451031 4.339392 3.793126 3.277099 4.076279 33 H 2.726720 2.710062 3.283092 2.226669 2.789466 11 12 13 14 15 11 O 0.000000 12 O 2.262655 0.000000 13 C 2.660733 1.444818 0.000000 14 C 4.143962 2.389365 1.516735 0.000000 15 H 4.528540 2.655598 2.163949 1.094437 0.000000 16 H 4.771722 3.346655 2.151451 1.095450 1.776354 17 H 4.613526 2.648819 2.164895 1.094767 1.774483 18 H 2.533905 2.072821 1.094539 2.179298 2.525073 19 H 2.684242 2.074270 1.095187 2.179976 3.087254 20 C 4.489899 3.161429 4.471179 4.836565 4.903943 21 O 5.613842 4.117142 5.387769 5.501621 5.401273 22 O 4.281904 2.865060 3.901712 4.229897 4.571883 23 C 5.536949 3.851484 4.596718 4.485298 4.841673 24 C 5.745150 4.276064 4.622515 4.501463 5.144913 25 H 6.789848 5.211518 5.440750 5.073963 5.681504 26 H 5.179062 3.706798 3.765807 3.618375 4.396430 27 H 5.776940 4.691869 5.092915 5.240782 5.958792 28 H 6.349452 4.782649 5.643128 5.553092 5.838858 29 H 5.811123 3.823194 4.486157 4.064067 4.239073 30 H 5.611877 5.198667 6.632776 7.295084 7.233828 31 H 5.906167 5.420242 6.786646 7.333389 6.914150 32 H 4.477293 4.802515 5.900204 6.784824 6.414328 33 H 2.700584 4.053502 5.032635 6.330628 6.401182 16 17 18 19 20 16 H 0.000000 17 H 1.775658 0.000000 18 H 2.525070 3.087295 0.000000 19 H 2.518461 2.533194 1.766640 0.000000 20 C 5.896476 4.406212 5.233082 4.786429 0.000000 21 O 6.567816 4.993232 6.146016 5.807242 1.217678 22 O 5.196101 3.638961 4.830839 3.976957 1.345966 23 C 5.344255 3.608412 5.633627 4.634216 2.361578 24 C 5.126620 3.549921 5.708239 4.341875 3.636203 25 H 5.584751 4.029641 6.534564 5.177778 4.483013 26 H 4.140775 2.711699 4.848676 3.410301 3.946258 27 H 5.846523 4.390431 6.135671 4.643254 3.899232 28 H 6.424293 4.674027 6.656672 5.680249 2.591044 29 H 4.929981 3.157524 5.497111 4.729636 2.656730 30 H 8.366419 7.061932 7.113846 6.953878 2.789019 31 H 8.387167 7.388350 6.966387 7.448666 4.047068 32 H 7.683683 7.205862 5.677284 6.564239 5.051583 33 H 7.142854 6.699380 4.882347 5.272608 4.713297 21 22 23 24 25 21 O 0.000000 22 O 2.264544 0.000000 23 C 2.666367 1.445593 0.000000 24 C 4.148777 2.388267 1.516815 0.000000 25 H 4.778574 3.346248 2.151800 1.095376 0.000000 26 H 4.618293 2.651287 2.165651 1.094819 1.776028 27 H 4.530904 2.649529 2.163557 1.094461 1.776081 28 H 2.542758 2.075645 1.094553 2.179683 2.521717 29 H 2.690238 2.074363 1.095118 2.180021 2.522880 30 H 2.841923 3.932967 4.939224 6.151318 6.982668 31 H 3.904640 5.330915 6.338228 7.669167 8.486099 32 H 5.476371 5.973968 7.245155 8.270175 9.234500 33 H 5.617796 5.173697 6.611416 7.253688 8.329142 26 27 28 29 30 26 H 0.000000 27 H 1.773939 0.000000 28 H 3.088121 2.528790 0.000000 29 H 2.530726 3.086941 1.766226 0.000000 30 H 6.572979 6.099722 4.736057 5.325807 0.000000 31 H 7.845431 7.906417 6.383006 6.303791 2.651631 32 H 8.112649 8.467432 7.639551 7.242636 4.316744 33 H 7.026861 7.168574 7.094241 6.948780 4.325513 31 32 33 31 H 0.000000 32 H 2.683731 0.000000 33 H 4.328147 2.668498 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.537037 -0.948092 0.508100 2 6 0 3.200677 -0.763132 -0.871637 3 6 0 3.137100 0.538132 -1.167533 4 6 0 2.440049 1.237196 0.013332 5 6 0 3.011678 0.375018 1.177871 6 1 0 4.099450 0.444194 1.271278 7 1 0 2.531579 0.568616 2.143303 8 6 0 0.983443 0.723119 0.051757 9 6 0 1.040985 -0.592865 0.338323 10 6 0 -0.003293 -1.632465 0.453493 11 8 0 0.118587 -2.622190 1.152671 12 8 0 -1.074417 -1.396134 -0.328252 13 6 0 -2.129367 -2.380241 -0.250063 14 6 0 -3.183655 -2.002539 -1.272952 15 1 0 -2.764839 -2.003923 -2.284082 16 1 0 -4.009141 -2.721875 -1.239242 17 1 0 -3.587249 -1.005449 -1.069389 18 1 0 -1.701124 -3.368495 -0.444939 19 1 0 -2.527898 -2.388005 0.770010 20 6 0 -0.139445 1.623563 -0.284754 21 8 0 -0.043606 2.512101 -1.111831 22 8 0 -1.259175 1.364464 0.415744 23 6 0 -2.398583 2.195379 0.097832 24 6 0 -3.510015 1.831132 1.063633 25 1 0 -4.396997 2.439855 0.857317 26 1 0 -3.785223 0.776028 0.965423 27 1 0 -3.201398 2.009918 2.098350 28 1 0 -2.104344 3.246080 0.184414 29 1 0 -2.682633 2.017145 -0.944681 30 1 0 2.538879 2.321424 0.059038 31 1 0 3.440508 1.038644 -2.079346 32 1 0 3.584403 -1.573501 -1.480676 33 1 0 2.715252 -1.891814 1.022150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6097242 0.3939157 0.2816499 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1256.5934147590 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.014441 -0.001027 0.005625 Ang= -1.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.870734298 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000162405 -0.000828682 -0.000448520 2 6 -0.000212693 0.000335707 -0.000252482 3 6 -0.000640059 -0.000042363 0.000268201 4 6 0.000332012 -0.000002762 0.000194244 5 6 0.000611535 0.000168458 -0.000032058 6 1 0.000122752 0.000041649 0.000038571 7 1 0.000090705 0.000037145 0.000102260 8 6 0.002037548 0.001033448 -0.000487300 9 6 -0.001370346 0.000690070 0.000264447 10 6 -0.000443187 0.000074969 0.000737046 11 8 0.000653094 0.000501567 0.000093517 12 8 -0.000481866 -0.000490763 -0.000035648 13 6 -0.000430583 -0.000307468 0.000094418 14 6 0.000059867 0.000024364 -0.000111535 15 1 0.000053387 -0.000090565 0.000115521 16 1 -0.000044201 -0.000001955 0.000062205 17 1 0.000076376 -0.000104546 -0.000012678 18 1 -0.000130799 -0.000306433 -0.000285636 19 1 -0.000089768 -0.000052178 -0.000040109 20 6 -0.002787216 -0.003496846 0.002017210 21 8 0.000440636 0.001926777 -0.001026236 22 8 0.001779748 0.000916106 -0.000841744 23 6 0.000094912 -0.000096143 -0.000286180 24 6 -0.000018163 -0.000085328 0.000008969 25 1 0.000045630 -0.000033144 -0.000015406 26 1 -0.000011407 0.000009764 -0.000008216 27 1 0.000036252 0.000040050 -0.000156190 28 1 -0.000012933 -0.000124881 -0.000077013 29 1 -0.000017839 -0.000032664 0.000058152 30 1 0.000189835 0.000269954 -0.000073003 31 1 0.000204237 0.000238929 0.000064565 32 1 -0.000165327 -0.000356205 -0.000102285 33 1 -0.000134545 0.000143968 0.000172914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496846 RMS 0.000688365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001762383 RMS 0.000495981 Search for a local minimum. Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -2.21D-04 DEPred=-4.67D-04 R= 4.72D-01 Trust test= 4.72D-01 RLast= 2.20D-01 DXMaxT set to 1.74D+00 ITU= 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00386 0.00510 0.00570 0.00613 0.00898 Eigenvalues --- 0.00989 0.01040 0.01129 0.01165 0.01266 Eigenvalues --- 0.01620 0.01865 0.01933 0.02238 0.02441 Eigenvalues --- 0.02535 0.03815 0.04033 0.04692 0.05336 Eigenvalues --- 0.05365 0.05387 0.05605 0.05628 0.05637 Eigenvalues --- 0.05654 0.05736 0.05766 0.06338 0.06482 Eigenvalues --- 0.06630 0.07012 0.08542 0.09338 0.11288 Eigenvalues --- 0.11319 0.11715 0.12253 0.13603 0.13657 Eigenvalues --- 0.15854 0.15950 0.15993 0.15998 0.16000 Eigenvalues --- 0.16001 0.16011 0.16161 0.17339 0.20070 Eigenvalues --- 0.20238 0.20783 0.21308 0.21948 0.22472 Eigenvalues --- 0.24138 0.24888 0.24970 0.24990 0.25021 Eigenvalues --- 0.25419 0.27355 0.27701 0.27950 0.30137 Eigenvalues --- 0.30594 0.31125 0.32524 0.32992 0.34085 Eigenvalues --- 0.34524 0.34634 0.34648 0.34661 0.34689 Eigenvalues --- 0.34725 0.34736 0.34833 0.34872 0.34912 Eigenvalues --- 0.35029 0.35545 0.35728 0.35796 0.37454 Eigenvalues --- 0.39624 0.41641 0.49302 0.53799 0.56483 Eigenvalues --- 0.59582 0.89062 0.90487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.09846131D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63423 0.36067 0.00510 Iteration 1 RMS(Cart)= 0.02077457 RMS(Int)= 0.00019661 Iteration 2 RMS(Cart)= 0.00055163 RMS(Int)= 0.00009861 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91429 -0.00025 -0.00048 -0.00077 -0.00120 2.91309 R2 2.94245 0.00051 -0.00186 0.00648 0.00457 2.94702 R3 2.92339 -0.00048 0.00054 -0.00214 -0.00159 2.92180 R4 2.05852 0.00011 -0.00012 0.00021 0.00009 2.05861 R5 2.52467 0.00007 0.00006 -0.00005 0.00004 2.52470 R6 2.04830 0.00005 0.00000 0.00017 0.00016 2.04847 R7 2.90859 0.00040 0.00032 0.00333 0.00361 2.91220 R8 2.04752 0.00011 0.00018 -0.00004 0.00015 2.04767 R9 2.94353 -0.00016 0.00064 -0.00322 -0.00254 2.94098 R10 2.91989 0.00052 0.00062 0.00334 0.00394 2.92383 R11 2.05920 0.00022 -0.00024 0.00080 0.00056 2.05976 R12 2.06729 0.00006 -0.00016 0.00044 0.00028 2.06757 R13 2.07012 -0.00008 -0.00006 0.00000 -0.00006 2.07006 R14 2.54745 0.00174 0.00095 0.00038 0.00131 2.54876 R15 2.79329 0.00052 -0.00008 0.00139 0.00131 2.79460 R16 2.79306 0.00071 0.00094 0.00012 0.00105 2.79411 R17 2.30148 -0.00040 0.00108 -0.00191 -0.00083 2.30065 R18 2.54537 0.00106 -0.00036 0.00178 0.00142 2.54679 R19 2.73031 0.00093 0.00102 0.00045 0.00147 2.73178 R20 2.86621 0.00020 0.00059 -0.00054 0.00005 2.86626 R21 2.06838 -0.00004 -0.00004 0.00000 -0.00003 2.06834 R22 2.06960 0.00003 -0.00028 0.00041 0.00013 2.06973 R23 2.06819 0.00012 0.00001 0.00031 0.00032 2.06850 R24 2.07010 0.00000 0.00013 -0.00024 -0.00011 2.06999 R25 2.06881 0.00009 -0.00009 0.00034 0.00024 2.06905 R26 2.30108 -0.00082 0.00115 -0.00236 -0.00121 2.29987 R27 2.54351 0.00055 -0.00007 0.00091 0.00083 2.54434 R28 2.73178 0.00041 0.00048 0.00024 0.00071 2.73249 R29 2.86637 0.00017 -0.00001 0.00045 0.00044 2.86680 R30 2.06840 -0.00006 0.00010 -0.00023 -0.00012 2.06828 R31 2.06947 0.00007 -0.00030 0.00051 0.00021 2.06968 R32 2.06996 0.00006 -0.00001 0.00019 0.00018 2.07014 R33 2.06891 0.00001 -0.00005 0.00009 0.00003 2.06894 R34 2.06823 0.00014 0.00006 0.00022 0.00028 2.06851 A1 1.72313 -0.00007 -0.00036 0.00168 0.00130 1.72444 A2 1.86547 0.00004 -0.00155 -0.00041 -0.00199 1.86349 A3 2.04395 -0.00018 -0.00001 -0.00260 -0.00261 2.04134 A4 1.71821 0.00038 0.00088 0.00264 0.00353 1.72174 A5 2.07522 0.00012 0.00149 -0.00141 0.00010 2.07533 A6 1.99208 -0.00019 -0.00050 0.00092 0.00042 1.99251 A7 1.86972 0.00016 0.00029 -0.00161 -0.00130 1.86842 A8 2.17169 -0.00023 -0.00068 0.00067 -0.00003 2.17166 A9 2.24030 0.00007 0.00048 0.00042 0.00088 2.24118 A10 1.86921 -0.00007 0.00031 0.00028 0.00055 1.86977 A11 2.24336 0.00018 -0.00011 0.00055 0.00046 2.24382 A12 2.16839 -0.00010 -0.00012 -0.00094 -0.00103 2.16736 A13 1.72743 -0.00006 -0.00108 0.00060 -0.00046 1.72697 A14 1.87014 0.00000 0.00033 0.00278 0.00311 1.87325 A15 2.02976 0.00018 -0.00001 0.00130 0.00130 2.03106 A16 1.71450 0.00011 -0.00094 -0.00058 -0.00155 1.71294 A17 1.99929 0.00002 -0.00088 0.00280 0.00191 2.00120 A18 1.60769 0.00006 0.00125 -0.00262 -0.00137 1.60632 A19 1.97530 0.00002 -0.00001 0.00131 0.00132 1.97662 A20 1.97759 0.00008 -0.00020 0.00190 0.00168 1.97927 A21 1.97549 -0.00012 0.00026 -0.00139 -0.00113 1.97436 A22 1.98256 0.00000 -0.00076 0.00058 -0.00017 1.98239 A23 1.92768 -0.00002 -0.00033 -0.00005 -0.00038 1.92730 A24 1.86485 -0.00034 -0.00001 -0.00066 -0.00066 1.86420 A25 2.10342 -0.00082 -0.00616 0.00715 0.00117 2.10459 A26 2.31244 0.00115 0.00692 -0.00799 -0.00095 2.31149 A27 1.86374 -0.00016 0.00010 -0.00074 -0.00069 1.86305 A28 2.10972 -0.00157 -0.00771 0.00760 -0.00007 2.10965 A29 2.30912 0.00173 0.00728 -0.00647 0.00088 2.31000 A30 2.14793 -0.00160 -0.00314 0.00090 -0.00264 2.14529 A31 1.97492 0.00165 0.00196 0.00163 0.00318 1.97811 A32 2.15959 -0.00005 0.00097 -0.00043 0.00013 2.15972 A33 2.01498 0.00146 0.00284 0.00072 0.00356 2.01854 A34 1.87698 -0.00028 0.00064 -0.00191 -0.00127 1.87571 A35 1.89618 0.00037 0.00016 0.00235 0.00251 1.89869 A36 1.89751 0.00012 0.00020 0.00040 0.00061 1.89812 A37 1.95706 -0.00011 -0.00073 0.00079 0.00006 1.95712 A38 1.95732 0.00000 0.00028 -0.00135 -0.00107 1.95625 A39 1.87738 -0.00008 -0.00053 -0.00015 -0.00068 1.87671 A40 1.93559 0.00010 -0.00010 0.00040 0.00030 1.93589 A41 1.91721 -0.00004 -0.00002 -0.00053 -0.00054 1.91666 A42 1.93656 0.00011 0.00058 -0.00002 0.00056 1.93712 A43 1.89227 -0.00006 -0.00036 0.00006 -0.00030 1.89197 A44 1.89022 -0.00010 0.00017 -0.00047 -0.00030 1.88992 A45 1.89077 -0.00003 -0.00029 0.00057 0.00027 1.89104 A46 2.14046 -0.00140 -0.00279 0.00049 -0.00283 2.13763 A47 1.97820 0.00125 0.00145 -0.00008 0.00083 1.97903 A48 2.16451 0.00014 0.00038 -0.00068 -0.00084 2.16367 A49 2.01596 0.00097 0.00188 0.00051 0.00239 2.01835 A50 1.87495 0.00016 -0.00027 0.00106 0.00080 1.87574 A51 1.89915 0.00007 -0.00014 0.00083 0.00070 1.89984 A52 1.89678 -0.00010 0.00100 -0.00185 -0.00085 1.89593 A53 1.95749 -0.00014 -0.00091 0.00121 0.00031 1.95780 A54 1.95736 -0.00002 0.00068 -0.00162 -0.00094 1.95641 A55 1.87681 0.00003 -0.00033 0.00032 0.00000 1.87681 A56 1.91767 -0.00003 -0.00079 0.00081 0.00002 1.91769 A57 1.93746 -0.00001 0.00044 -0.00052 -0.00009 1.93737 A58 1.93491 0.00012 0.00041 -0.00016 0.00026 1.93517 A59 1.89137 0.00001 -0.00032 0.00047 0.00015 1.89153 A60 1.89191 -0.00005 -0.00019 -0.00013 -0.00031 1.89160 A61 1.88927 -0.00004 0.00044 -0.00047 -0.00003 1.88924 A62 3.75719 0.00012 -0.00109 0.00190 0.00084 3.75803 A63 4.03473 0.00027 -0.00223 0.00761 0.00538 4.04011 D1 -0.63124 0.00008 -0.00006 0.00124 0.00118 -0.63006 D2 2.56456 0.00005 -0.00180 0.01063 0.00882 2.57339 D3 1.14284 0.00046 0.00043 0.00455 0.00496 1.14780 D4 -1.94454 0.00044 -0.00132 0.01393 0.01260 -1.93194 D5 -2.88091 0.00009 -0.00167 0.00332 0.00162 -2.87929 D6 0.31489 0.00006 -0.00342 0.01270 0.00927 0.32416 D7 0.93953 0.00003 0.00010 0.00111 0.00119 0.94072 D8 -1.09177 0.00013 -0.00081 0.00362 0.00280 -1.08897 D9 2.97932 0.00008 -0.00018 0.00093 0.00075 2.98007 D10 -0.95685 -0.00007 0.00159 0.00062 0.00222 -0.95463 D11 -2.98814 0.00003 0.00067 0.00314 0.00383 -2.98432 D12 1.08295 -0.00003 0.00131 0.00045 0.00177 1.08472 D13 -3.11506 -0.00018 0.00072 -0.00178 -0.00108 -3.11613 D14 1.13683 -0.00008 -0.00019 0.00074 0.00053 1.13736 D15 -1.07526 -0.00014 0.00044 -0.00195 -0.00152 -1.07679 D16 -1.15175 -0.00045 -0.00334 -0.00962 -0.01293 -1.16467 D17 1.95662 -0.00035 -0.00987 0.00059 -0.00940 1.94722 D18 0.62592 -0.00039 -0.00376 -0.00701 -0.01077 0.61515 D19 -2.54890 -0.00029 -0.01028 0.00320 -0.00724 -2.55614 D20 2.84267 -0.00009 -0.00161 -0.00647 -0.00803 2.83464 D21 -0.33215 0.00001 -0.00814 0.00374 -0.00450 -0.33665 D22 0.00653 0.00002 0.00021 -0.00167 -0.00146 0.00507 D23 -3.06493 -0.00012 -0.00122 0.00003 -0.00118 -3.06611 D24 3.09109 0.00004 0.00200 -0.01153 -0.00955 3.08154 D25 0.01964 -0.00010 0.00058 -0.00984 -0.00927 0.01036 D26 0.62064 0.00005 -0.00098 0.00377 0.00278 0.62342 D27 -1.15200 -0.00004 0.00033 0.00356 0.00391 -1.14809 D28 2.86910 -0.00022 0.00126 -0.00384 -0.00260 2.86650 D29 -2.58732 0.00019 0.00037 0.00224 0.00260 -2.58472 D30 1.92324 0.00010 0.00168 0.00203 0.00372 1.92696 D31 -0.33886 -0.00007 0.00260 -0.00537 -0.00279 -0.34165 D32 -0.93813 0.00004 0.00032 -0.00052 -0.00023 -0.93836 D33 1.09300 0.00007 0.00100 -0.00071 0.00028 1.09328 D34 -2.97365 -0.00007 0.00011 -0.00148 -0.00137 -2.97502 D35 0.96316 0.00005 0.00023 0.00235 0.00255 0.96571 D36 2.99429 0.00007 0.00092 0.00216 0.00306 2.99736 D37 -1.07235 -0.00007 0.00002 0.00140 0.00141 -1.07095 D38 1.13615 -0.00033 -0.00354 -0.00860 -0.01210 1.12405 D39 -1.93901 -0.00038 -0.01823 0.01202 -0.00642 -1.94543 D40 -0.64582 -0.00030 -0.00213 -0.00963 -0.01174 -0.65756 D41 2.56220 -0.00035 -0.01682 0.01098 -0.00605 2.55615 D42 -2.86774 -0.00007 -0.00397 -0.00219 -0.00608 -2.87382 D43 0.34028 -0.00012 -0.01866 0.01842 -0.00040 0.33989 D44 0.01242 0.00033 0.00405 0.00877 0.01281 0.02523 D45 -3.09062 0.00032 0.01231 -0.00348 0.00874 -3.08188 D46 3.07637 0.00027 0.02092 -0.01443 0.00629 3.08267 D47 -0.02666 0.00026 0.02918 -0.02669 0.00222 -0.02444 D48 0.57761 -0.00115 -0.01343 -0.03082 -0.04426 0.53336 D49 -2.55796 0.00173 0.01187 0.01607 0.02793 -2.53003 D50 -2.47771 -0.00112 -0.03230 -0.00464 -0.03693 -2.51463 D51 0.66991 0.00176 -0.00699 0.04225 0.03526 0.70517 D52 0.51372 0.00025 -0.00502 0.02969 0.02466 0.53838 D53 -2.58788 0.00032 -0.00039 -0.02706 -0.02741 -2.61530 D54 -2.67088 0.00030 -0.01393 0.04316 0.02920 -2.64169 D55 0.51069 0.00037 -0.00929 -0.01360 -0.02288 0.48782 D56 -3.13731 -0.00009 -0.01129 0.03961 0.02837 -3.10894 D57 0.04458 0.00002 -0.00647 -0.01761 -0.02413 0.02045 D58 -3.06339 -0.00005 -0.00356 -0.00332 -0.00688 -3.07028 D59 -0.94148 -0.00013 -0.00397 -0.00213 -0.00611 -0.94759 D60 1.09679 0.00005 -0.00440 -0.00080 -0.00520 1.09160 D61 1.05920 0.00007 -0.00892 0.00643 -0.00249 1.05671 D62 -3.13255 0.00004 -0.00945 0.00642 -0.00302 -3.13558 D63 -1.04238 0.00005 -0.00946 0.00677 -0.00268 -1.04506 D64 -1.02426 -0.00014 -0.00910 0.00430 -0.00480 -1.02906 D65 1.06717 -0.00017 -0.00963 0.00429 -0.00533 1.06184 D66 -3.12584 -0.00016 -0.00964 0.00464 -0.00499 -3.13083 D67 -3.13874 0.00004 -0.00809 0.00490 -0.00319 3.14126 D68 -1.04730 0.00001 -0.00862 0.00489 -0.00373 -1.05103 D69 1.04287 0.00002 -0.00863 0.00524 -0.00339 1.03949 D70 -3.11402 -0.00143 -0.02184 -0.01158 -0.03340 3.13577 D71 0.03369 0.00150 0.00402 0.03606 0.04005 0.07373 D72 -3.05968 0.00000 -0.00475 -0.00141 -0.00616 -3.06584 D73 -0.93673 -0.00003 -0.00608 0.00116 -0.00492 -0.94165 D74 1.10209 -0.00001 -0.00599 0.00098 -0.00501 1.09708 D75 -3.14145 0.00005 -0.00745 0.01045 0.00300 -3.13845 D76 -1.04965 0.00004 -0.00808 0.01123 0.00315 -1.04650 D77 1.05088 0.00007 -0.00696 0.01018 0.00322 1.05410 D78 1.05568 -0.00005 -0.00657 0.00802 0.00145 1.05713 D79 -3.13570 -0.00006 -0.00721 0.00880 0.00160 -3.13411 D80 -1.03517 -0.00004 -0.00609 0.00776 0.00167 -1.03350 D81 -1.05839 0.00002 -0.00599 0.00790 0.00191 -1.05647 D82 1.03341 0.00001 -0.00662 0.00868 0.00206 1.03547 D83 3.13395 0.00004 -0.00550 0.00763 0.00213 3.13608 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.065972 0.001800 NO RMS Displacement 0.020682 0.001200 NO Predicted change in Energy=-2.012022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049572 0.044835 0.002556 2 6 0 0.100863 -0.037941 1.534504 3 6 0 1.399512 -0.217946 1.791494 4 6 0 2.130456 -0.249851 0.435173 5 6 0 1.273276 0.802318 -0.326572 6 1 0 1.321953 1.800279 0.119278 7 1 0 1.491161 0.851658 -1.398977 8 6 0 1.648566 -1.512272 -0.318470 9 6 0 0.332093 -1.344297 -0.558886 10 6 0 -0.687458 -2.219574 -1.175816 11 8 0 -1.660096 -1.787508 -1.766989 12 8 0 -0.422565 -3.532902 -1.029827 13 6 0 -1.366277 -4.434548 -1.651263 14 6 0 -0.952051 -5.847929 -1.288869 15 1 0 -0.970980 -5.994795 -0.204327 16 1 0 -1.640907 -6.565824 -1.747114 17 1 0 0.059712 -6.064136 -1.647179 18 1 0 -2.371967 -4.194636 -1.292091 19 1 0 -1.353683 -4.266419 -2.733465 20 6 0 2.569726 -2.644665 -0.555357 21 8 0 3.475206 -2.921481 0.209271 22 8 0 2.363824 -3.263825 -1.733091 23 6 0 3.243941 -4.375125 -2.018114 24 6 0 2.925464 -4.860529 -3.419679 25 1 0 3.570544 -5.708054 -3.675855 26 1 0 1.882641 -5.185369 -3.494964 27 1 0 3.090925 -4.066331 -4.154552 28 1 0 4.280992 -4.038316 -1.923302 29 1 0 3.079692 -5.153497 -1.265328 30 1 0 3.212674 -0.123583 0.465329 31 1 0 1.882147 -0.384795 2.747196 32 1 0 -0.727121 -0.014542 2.233757 33 1 0 -0.990615 0.437527 -0.380794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541541 0.000000 3 C 2.317153 1.336015 0.000000 4 C 2.241990 2.317905 1.541072 0.000000 5 C 1.559497 2.354611 2.354374 1.556301 0.000000 6 H 2.230760 2.621637 2.622128 2.226320 1.094111 7 H 2.233633 3.365951 3.366238 2.232964 1.095428 8 C 2.326223 2.828878 2.487822 1.547224 2.344832 9 C 1.546148 2.478370 2.816440 2.328105 2.355367 10 C 2.631162 3.567466 4.143295 3.796806 3.701017 11 O 3.013728 4.130596 4.948487 4.645663 4.169733 12 O 3.742344 4.366294 4.718977 4.409371 4.707927 13 C 4.953151 5.624213 6.105891 5.838839 6.012222 14 C 6.099748 6.544924 6.834852 6.619113 7.078410 15 H 6.113012 6.297340 6.555495 6.559896 7.159076 16 H 7.021005 7.511061 7.877909 7.673139 8.049840 17 H 6.328751 6.814677 6.913571 6.513837 7.096825 18 H 5.004273 5.602021 6.288610 6.230295 6.260157 19 H 5.270050 6.181528 6.666743 6.189693 6.195655 20 C 3.795445 4.154253 3.572964 2.628544 3.689827 21 O 4.611488 4.632196 3.757797 2.999499 4.359164 22 O 4.447942 5.119033 4.757097 3.720198 4.438594 23 C 5.870808 6.427380 5.932720 4.927104 5.792302 24 C 6.680205 7.468579 7.144119 6.062201 6.660697 25 H 7.728627 8.446106 8.046525 6.983293 7.673336 26 H 6.581879 7.413926 7.270167 6.314010 6.801649 27 H 6.636713 7.585102 7.281923 6.045957 6.454536 28 H 6.255784 6.740393 6.057875 4.953753 5.918415 29 H 6.198587 6.548389 6.043742 5.276220 6.294135 30 H 3.299208 3.291480 2.248371 1.089977 2.290342 31 H 3.383662 2.182637 1.083578 2.329232 3.350823 32 H 2.332564 1.084002 2.181637 3.384674 3.350243 33 H 1.089370 2.255164 3.295632 3.298389 2.293733 6 7 8 9 10 6 H 0.000000 7 H 1.798225 0.000000 8 C 3.357275 2.603927 0.000000 9 C 3.365723 2.621337 1.348746 0.000000 10 C 4.676989 3.772088 2.586953 1.478580 0.000000 11 O 5.032180 4.126869 3.622320 2.371659 1.217452 12 O 5.727705 4.798227 2.979690 2.362474 1.347705 13 C 7.016728 6.014364 4.405146 3.691531 2.364943 14 C 8.102412 7.132032 5.148088 4.739684 3.639746 15 H 8.131755 7.373143 5.193078 4.842607 3.908511 16 H 9.069380 8.059162 6.196777 5.706922 4.486127 17 H 8.158593 7.066743 5.000938 4.851335 3.944756 18 H 7.181644 6.356120 4.930284 3.996744 2.598453 19 H 7.218171 6.005723 4.736140 4.013656 2.657009 20 C 4.665791 3.754900 1.478839 2.588044 3.342891 21 O 5.190339 4.556257 2.366643 3.599547 4.442850 22 O 5.491987 4.220234 2.362347 3.031712 3.272818 23 C 6.811616 5.547507 3.691875 4.449059 4.561992 24 C 7.711151 6.226520 4.739071 5.222413 5.006274 25 H 8.708287 7.248298 5.707067 6.264617 6.045682 26 H 7.885201 6.402508 4.861743 5.077262 4.558486 27 H 7.470744 5.859954 4.828990 5.286723 5.153597 28 H 6.856911 5.654195 3.985730 4.971234 5.343412 29 H 7.304915 6.213146 4.025317 4.749564 4.775702 30 H 2.719526 2.718518 2.233659 3.291946 4.722030 31 H 3.463281 4.344242 3.274764 3.775380 5.035803 32 H 3.458800 4.343712 3.794858 3.269409 4.060656 33 H 2.730410 2.714297 3.281901 2.226245 2.790009 11 12 13 14 15 11 O 0.000000 12 O 2.263027 0.000000 13 C 2.665810 1.445594 0.000000 14 C 4.149331 2.388894 1.516760 0.000000 15 H 4.540710 2.653889 2.164314 1.094604 0.000000 16 H 4.778396 3.346263 2.151034 1.095392 1.776251 17 H 4.611034 2.649690 2.165414 1.094895 1.774529 18 H 2.554712 2.075294 1.094520 2.179347 2.527166 19 H 2.678238 2.075430 1.095256 2.179298 3.087115 20 C 4.482651 3.157196 4.460584 4.816831 4.887042 21 O 5.618080 4.135434 5.402862 5.514448 5.420783 22 O 4.286326 2.886337 3.910363 4.227287 4.573426 23 C 5.550532 3.889642 4.625173 4.506362 4.866077 24 C 5.762135 4.322417 4.661309 4.533259 5.177579 25 H 6.809848 5.260957 5.485708 5.115773 5.723562 26 H 5.204069 3.757861 3.810306 3.652577 4.430193 27 H 5.784954 4.732131 5.125300 5.266108 5.985176 28 H 6.355083 4.814268 5.667685 5.573324 5.862242 29 H 5.834992 3.866211 4.520230 4.091179 4.271000 30 H 5.612110 5.203259 6.635600 7.293168 7.240340 31 H 5.907026 5.430302 6.804353 7.359915 6.951541 32 H 4.474351 4.808596 5.919321 6.818204 6.462751 33 H 2.705646 4.063032 5.048993 6.350830 6.434771 16 17 18 19 20 16 H 0.000000 17 H 1.775889 0.000000 18 H 2.522703 3.087747 0.000000 19 H 2.518462 2.531697 1.766242 0.000000 20 C 5.875815 4.380071 5.231206 4.771517 0.000000 21 O 6.579004 4.998828 6.169639 5.812635 1.217036 22 O 5.190497 3.627403 4.846504 3.978165 1.346407 23 C 5.360442 3.623488 5.665519 4.654212 2.364047 24 C 5.153373 3.578123 5.747419 4.374353 3.638811 25 H 5.622724 4.070413 6.579225 5.216745 4.485921 26 H 4.168456 2.740367 4.892432 3.449369 3.945700 27 H 5.868004 4.412075 6.168739 4.670554 3.904739 28 H 6.441135 4.690351 6.684663 5.697188 2.596529 29 H 4.950842 3.177318 5.535406 4.753646 2.656757 30 H 8.363888 7.049399 7.130934 6.946006 2.794824 31 H 8.415216 7.408557 6.994871 7.454881 4.060374 32 H 7.720210 7.230377 5.710543 6.568434 5.056274 33 H 7.164959 6.706603 4.918895 5.272000 4.712367 21 22 23 24 25 21 O 0.000000 22 O 2.263878 0.000000 23 C 2.669796 1.445971 0.000000 24 C 4.151072 2.389452 1.517046 0.000000 25 H 4.782079 3.347351 2.152085 1.095468 0.000000 26 H 4.624154 2.651049 2.165806 1.094837 1.776214 27 H 4.527837 2.652577 2.164055 1.094609 1.776074 28 H 2.538597 2.076427 1.094488 2.180054 2.522737 29 H 2.704213 2.074157 1.095229 2.179643 2.521727 30 H 2.821830 3.926158 4.923828 6.133061 6.961594 31 H 3.926026 5.347318 6.362815 7.690973 8.511366 32 H 5.496217 5.987292 7.270656 8.293752 9.263343 33 H 5.619134 5.175033 6.616185 7.255336 8.332452 26 27 28 29 30 26 H 0.000000 27 H 1.774050 0.000000 28 H 3.088355 2.528937 0.000000 29 H 2.530854 3.087017 1.766262 0.000000 30 H 6.563123 6.074816 4.708714 5.320986 0.000000 31 H 7.874648 7.915112 6.396579 6.346258 2.654327 32 H 8.146567 8.473781 7.651999 7.290012 4.319863 33 H 7.040640 7.154366 7.085360 6.972040 4.324166 31 32 33 31 H 0.000000 32 H 2.684956 0.000000 33 H 4.325887 2.666397 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.540061 -0.934322 0.526030 2 6 0 3.219296 -0.763803 -0.847254 3 6 0 3.149778 0.533136 -1.160389 4 6 0 2.430468 1.243053 0.003017 5 6 0 2.995576 0.403524 1.185352 6 1 0 4.081559 0.485612 1.290138 7 1 0 2.502699 0.606965 2.142246 8 6 0 0.976028 0.716326 0.035648 9 6 0 1.043811 -0.598510 0.328441 10 6 0 0.009848 -1.650206 0.433583 11 8 0 0.123606 -2.619371 1.161573 12 8 0 -1.067904 -1.418727 -0.341773 13 6 0 -2.129338 -2.395397 -0.245772 14 6 0 -3.191880 -2.014192 -1.258811 15 1 0 -2.783895 -2.021223 -2.274517 16 1 0 -4.020887 -2.728783 -1.214197 17 1 0 -3.587633 -1.013973 -1.054514 18 1 0 -1.712739 -3.388893 -0.439122 19 1 0 -2.517490 -2.394089 0.778397 20 6 0 -0.153467 1.603047 -0.317811 21 8 0 -0.044632 2.511809 -1.119986 22 8 0 -1.266426 1.363330 0.400986 23 6 0 -2.400075 2.208893 0.099826 24 6 0 -3.503739 1.856991 1.079376 25 1 0 -4.386650 2.475164 0.883463 26 1 0 -3.791274 0.804797 0.985147 27 1 0 -3.180989 2.033057 2.110396 28 1 0 -2.092322 3.255926 0.182984 29 1 0 -2.700265 2.034728 -0.938961 30 1 0 2.521916 2.328609 0.038460 31 1 0 3.461445 1.025010 -2.074208 32 1 0 3.610017 -1.580547 -1.443346 33 1 0 2.721153 -1.869933 1.053823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061574 0.3935255 0.2807365 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1255.3490887167 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.14D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002116 0.000181 -0.000545 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.870693523 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000300810 -0.000155160 -0.000614576 2 6 0.000407356 0.000213844 -0.000274260 3 6 -0.000058983 -0.000478275 -0.000180563 4 6 0.000542995 -0.000029296 -0.000199389 5 6 -0.000533039 -0.000409202 0.000205564 6 1 -0.000185077 -0.000092709 0.000002933 7 1 -0.000143472 -0.000050783 0.000067345 8 6 -0.000672424 -0.001277899 0.001669554 9 6 -0.001258242 0.001157463 0.001427249 10 6 0.003457807 -0.000473616 -0.005183033 11 8 -0.001370385 0.000495020 0.002050397 12 8 -0.001208862 0.000137266 0.001819671 13 6 0.000012443 0.000014137 -0.000060127 14 6 0.000008394 -0.000061609 0.000085802 15 1 0.000028688 -0.000049758 0.000017805 16 1 -0.000033337 -0.000065314 0.000016445 17 1 -0.000022002 0.000010750 -0.000020599 18 1 -0.000043869 -0.000127321 -0.000072095 19 1 0.000020243 0.000132766 0.000046812 20 6 0.002896923 0.003052954 -0.002186784 21 8 -0.000878036 -0.001091977 0.001236625 22 8 -0.000662974 -0.000914150 0.000098885 23 6 -0.000067665 -0.000112911 0.000107723 24 6 -0.000036014 0.000109303 0.000033402 25 1 0.000021915 0.000024406 0.000040910 26 1 0.000003139 -0.000008096 -0.000005749 27 1 0.000003589 -0.000001386 -0.000078430 28 1 -0.000019033 0.000034537 -0.000058458 29 1 0.000097813 -0.000076051 -0.000017028 30 1 -0.000022298 -0.000213728 0.000060477 31 1 0.000177957 0.000167573 0.000032739 32 1 -0.000035145 -0.000019264 -0.000073067 33 1 -0.000127596 0.000158486 0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183033 RMS 0.000950878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716206 RMS 0.000402772 Search for a local minimum. Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= 4.08D-05 DEPred=-2.01D-04 R=-2.03D-01 Trust test=-2.03D-01 RLast= 1.21D-01 DXMaxT set to 8.68D-01 ITU= -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00366 0.00502 0.00570 0.00614 0.00905 Eigenvalues --- 0.00974 0.01040 0.01152 0.01164 0.01506 Eigenvalues --- 0.01702 0.01896 0.02195 0.02398 0.02453 Eigenvalues --- 0.03737 0.04028 0.04663 0.05288 0.05315 Eigenvalues --- 0.05357 0.05607 0.05626 0.05638 0.05652 Eigenvalues --- 0.05736 0.05766 0.05998 0.06359 0.06500 Eigenvalues --- 0.06609 0.07024 0.08549 0.09369 0.11284 Eigenvalues --- 0.11297 0.11688 0.12246 0.13605 0.13658 Eigenvalues --- 0.15810 0.15933 0.15984 0.15998 0.15999 Eigenvalues --- 0.16002 0.16013 0.16144 0.17347 0.19564 Eigenvalues --- 0.20104 0.20794 0.21210 0.21763 0.22237 Eigenvalues --- 0.23020 0.24886 0.24971 0.24993 0.25060 Eigenvalues --- 0.25415 0.27302 0.27654 0.28249 0.30114 Eigenvalues --- 0.30592 0.31120 0.32559 0.32981 0.34089 Eigenvalues --- 0.34524 0.34597 0.34647 0.34661 0.34683 Eigenvalues --- 0.34719 0.34738 0.34808 0.34873 0.34913 Eigenvalues --- 0.35021 0.35551 0.35728 0.35794 0.37380 Eigenvalues --- 0.39621 0.41477 0.49591 0.53852 0.56493 Eigenvalues --- 0.59175 0.88967 0.89315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.97101130D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33002 0.46346 0.21788 -0.01136 Iteration 1 RMS(Cart)= 0.01992639 RMS(Int)= 0.00011813 Iteration 2 RMS(Cart)= 0.00028197 RMS(Int)= 0.00003459 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91309 -0.00012 0.00055 -0.00095 -0.00039 2.91270 R2 2.94702 -0.00063 -0.00418 0.00444 0.00024 2.94726 R3 2.92180 -0.00062 0.00139 -0.00239 -0.00100 2.92080 R4 2.05861 0.00016 -0.00012 0.00027 0.00016 2.05877 R5 2.52470 0.00013 0.00003 0.00006 0.00010 2.52480 R6 2.04847 -0.00002 -0.00012 0.00015 0.00003 2.04850 R7 2.91220 -0.00032 -0.00229 0.00274 0.00043 2.91264 R8 2.04767 0.00008 0.00000 0.00013 0.00013 2.04779 R9 2.94098 0.00027 0.00216 -0.00223 -0.00005 2.94094 R10 2.92383 -0.00047 -0.00238 0.00291 0.00051 2.92434 R11 2.05976 -0.00004 -0.00050 0.00059 0.00009 2.05984 R12 2.06757 -0.00009 -0.00028 0.00028 0.00000 2.06757 R13 2.07006 -0.00010 0.00000 -0.00011 -0.00011 2.06995 R14 2.54876 0.00088 -0.00043 0.00103 0.00058 2.54934 R15 2.79460 0.00020 -0.00098 0.00136 0.00038 2.79499 R16 2.79411 -0.00005 -0.00025 0.00033 0.00008 2.79419 R17 2.30065 0.00027 0.00117 -0.00126 -0.00010 2.30055 R18 2.54679 -0.00005 -0.00111 0.00152 0.00041 2.54720 R19 2.73178 0.00011 -0.00046 0.00098 0.00051 2.73229 R20 2.86626 0.00017 0.00032 -0.00011 0.00020 2.86646 R21 2.06834 -0.00001 -0.00001 -0.00001 -0.00002 2.06832 R22 2.06973 -0.00003 -0.00024 0.00024 0.00000 2.06973 R23 2.06850 0.00002 -0.00022 0.00034 0.00012 2.06862 R24 2.06999 0.00006 0.00015 -0.00013 0.00001 2.07000 R25 2.06905 -0.00002 -0.00020 0.00030 0.00009 2.06915 R26 2.29987 0.00037 0.00146 -0.00162 -0.00016 2.29971 R27 2.54434 0.00044 -0.00057 0.00112 0.00055 2.54489 R28 2.73249 0.00002 -0.00024 0.00049 0.00025 2.73274 R29 2.86680 -0.00003 -0.00029 0.00042 0.00013 2.86693 R30 2.06828 -0.00001 0.00013 -0.00017 -0.00004 2.06824 R31 2.06968 0.00003 -0.00031 0.00037 0.00006 2.06974 R32 2.07014 -0.00002 -0.00013 0.00017 0.00003 2.07017 R33 2.06894 0.00000 -0.00004 0.00009 0.00005 2.06899 R34 2.06851 0.00005 -0.00016 0.00029 0.00013 2.06864 A1 1.72444 -0.00019 -0.00117 0.00079 -0.00041 1.72403 A2 1.86349 -0.00011 0.00050 -0.00081 -0.00032 1.86317 A3 2.04134 0.00013 0.00185 -0.00235 -0.00050 2.04084 A4 1.72174 -0.00005 -0.00197 0.00221 0.00025 1.72199 A5 2.07533 0.00003 0.00071 -0.00049 0.00023 2.07556 A6 1.99251 0.00012 -0.00049 0.00118 0.00069 1.99320 A7 1.86842 0.00020 0.00108 -0.00086 0.00024 1.86866 A8 2.17166 -0.00017 -0.00036 -0.00013 -0.00048 2.17117 A9 2.24118 -0.00003 -0.00036 0.00048 0.00013 2.24131 A10 1.86977 -0.00004 -0.00018 0.00036 0.00016 1.86993 A11 2.24382 0.00017 -0.00038 0.00083 0.00046 2.24428 A12 2.16736 -0.00011 0.00062 -0.00115 -0.00052 2.16684 A13 1.72697 -0.00017 -0.00034 -0.00029 -0.00062 1.72635 A14 1.87325 0.00006 -0.00194 0.00212 0.00019 1.87344 A15 2.03106 0.00004 -0.00094 0.00118 0.00026 2.03132 A16 1.71294 -0.00008 0.00045 -0.00098 -0.00053 1.71241 A17 2.00120 -0.00012 -0.00175 0.00193 0.00018 2.00138 A18 1.60632 0.00034 0.00171 -0.00118 0.00054 1.60686 A19 1.97662 -0.00019 -0.00094 0.00069 -0.00025 1.97637 A20 1.97927 -0.00016 -0.00131 0.00129 -0.00003 1.97924 A21 1.97436 -0.00007 0.00092 -0.00106 -0.00015 1.97421 A22 1.98239 -0.00004 -0.00030 0.00031 0.00001 1.98240 A23 1.92730 0.00012 0.00008 -0.00014 -0.00005 1.92725 A24 1.86420 -0.00023 0.00048 -0.00063 -0.00011 1.86409 A25 2.10459 -0.00080 -0.00386 0.00371 -0.00006 2.10453 A26 2.31149 0.00104 0.00410 -0.00366 0.00051 2.31200 A27 1.86305 0.00019 0.00059 -0.00022 0.00037 1.86342 A28 2.10965 -0.00075 -0.00387 0.00325 -0.00061 2.10904 A29 2.31000 0.00056 0.00306 -0.00282 0.00026 2.31026 A30 2.14529 -0.00068 0.00021 -0.00171 -0.00159 2.14370 A31 1.97811 0.00040 -0.00139 0.00179 0.00032 1.97842 A32 2.15972 0.00032 0.00062 0.00008 0.00061 2.16033 A33 2.01854 0.00022 -0.00063 0.00256 0.00193 2.02047 A34 1.87571 0.00002 0.00116 -0.00178 -0.00062 1.87510 A35 1.89869 0.00011 -0.00161 0.00276 0.00116 1.89985 A36 1.89812 -0.00012 -0.00030 0.00023 -0.00007 1.89805 A37 1.95712 -0.00011 -0.00042 0.00033 -0.00010 1.95702 A38 1.95625 0.00012 0.00089 -0.00092 -0.00003 1.95622 A39 1.87671 -0.00002 0.00018 -0.00048 -0.00029 1.87641 A40 1.93589 0.00007 -0.00024 0.00051 0.00027 1.93616 A41 1.91666 0.00004 0.00039 -0.00053 -0.00014 1.91652 A42 1.93712 -0.00005 -0.00008 0.00021 0.00013 1.93725 A43 1.89197 -0.00005 0.00001 -0.00018 -0.00017 1.89180 A44 1.88992 -0.00001 0.00027 -0.00042 -0.00015 1.88977 A45 1.89104 -0.00001 -0.00035 0.00040 0.00005 1.89109 A46 2.13763 -0.00026 0.00048 -0.00065 0.00002 2.13764 A47 1.97903 0.00026 -0.00010 0.00053 0.00061 1.97964 A48 2.16367 0.00015 0.00096 0.00019 0.00134 2.16501 A49 2.01835 0.00017 -0.00034 0.00195 0.00161 2.01996 A50 1.87574 -0.00012 -0.00080 0.00061 -0.00019 1.87556 A51 1.89984 0.00000 -0.00050 0.00055 0.00006 1.89990 A52 1.89593 0.00014 0.00114 -0.00081 0.00033 1.89627 A53 1.95780 -0.00002 -0.00069 0.00063 -0.00006 1.95773 A54 1.95641 0.00000 0.00104 -0.00118 -0.00014 1.95627 A55 1.87681 0.00000 -0.00016 0.00019 0.00002 1.87683 A56 1.91769 -0.00009 -0.00044 0.00019 -0.00025 1.91744 A57 1.93737 0.00001 0.00030 -0.00024 0.00006 1.93744 A58 1.93517 0.00010 0.00007 0.00024 0.00031 1.93548 A59 1.89153 0.00002 -0.00028 0.00031 0.00003 1.89156 A60 1.89160 -0.00001 0.00012 -0.00026 -0.00014 1.89145 A61 1.88924 -0.00003 0.00023 -0.00025 -0.00002 1.88922 A62 3.75803 -0.00013 -0.00128 0.00089 -0.00036 3.75767 A63 4.04011 -0.00020 -0.00500 0.00489 -0.00011 4.04000 D1 -0.63006 0.00003 -0.00095 0.00109 0.00014 -0.62992 D2 2.57339 0.00001 -0.00718 0.00917 0.00198 2.57537 D3 1.14780 -0.00012 -0.00334 0.00353 0.00020 1.14800 D4 -1.93194 -0.00013 -0.00957 0.01161 0.00204 -1.92990 D5 -2.87929 0.00005 -0.00207 0.00253 0.00046 -2.87883 D6 0.32416 0.00003 -0.00830 0.01061 0.00230 0.32646 D7 0.94072 -0.00010 -0.00072 0.00093 0.00020 0.94091 D8 -1.08897 -0.00015 -0.00236 0.00253 0.00016 -1.08882 D9 2.98007 -0.00001 -0.00054 0.00101 0.00047 2.98053 D10 -0.95463 0.00006 -0.00057 0.00113 0.00056 -0.95407 D11 -2.98432 0.00002 -0.00221 0.00273 0.00052 -2.98380 D12 1.08472 0.00015 -0.00039 0.00121 0.00083 1.08555 D13 -3.11613 -0.00006 0.00117 -0.00179 -0.00064 -3.11677 D14 1.13736 -0.00011 -0.00048 -0.00020 -0.00068 1.13668 D15 -1.07679 0.00003 0.00134 -0.00171 -0.00037 -1.07715 D16 -1.16467 0.00021 0.00695 -0.00814 -0.00117 -1.16584 D17 1.94722 0.00019 0.00134 -0.00167 -0.00038 1.94685 D18 0.61515 -0.00003 0.00514 -0.00673 -0.00159 0.61356 D19 -2.55614 -0.00005 -0.00047 -0.00026 -0.00079 -2.55693 D20 2.83464 0.00003 0.00441 -0.00519 -0.00076 2.83387 D21 -0.33665 0.00002 -0.00119 0.00127 0.00003 -0.33662 D22 0.00507 0.00000 0.00126 -0.00128 -0.00002 0.00505 D23 -3.06611 -0.00014 0.00022 -0.00193 -0.00171 -3.06782 D24 3.08154 0.00001 0.00783 -0.00982 -0.00199 3.07955 D25 0.01036 -0.00013 0.00679 -0.01047 -0.00368 0.00668 D26 0.62342 -0.00024 -0.00260 0.00255 -0.00006 0.62336 D27 -1.14809 -0.00012 -0.00253 0.00322 0.00068 -1.14740 D28 2.86650 -0.00004 0.00240 -0.00234 0.00005 2.86654 D29 -2.58472 -0.00010 -0.00167 0.00326 0.00159 -2.58313 D30 1.92696 0.00003 -0.00160 0.00393 0.00233 1.92929 D31 -0.34165 0.00010 0.00334 -0.00163 0.00169 -0.33995 D32 -0.93836 0.00000 0.00037 -0.00038 -0.00002 -0.93839 D33 1.09328 -0.00006 0.00040 -0.00046 -0.00007 1.09321 D34 -2.97502 0.00002 0.00105 -0.00131 -0.00027 -2.97529 D35 0.96571 0.00001 -0.00161 0.00154 -0.00007 0.96564 D36 2.99736 -0.00005 -0.00157 0.00146 -0.00012 2.99723 D37 -1.07095 0.00003 -0.00092 0.00061 -0.00032 -1.07126 D38 1.12405 0.00008 0.00616 -0.00789 -0.00171 1.12233 D39 -1.94543 -0.00019 -0.00540 -0.00058 -0.00607 -1.95150 D40 -0.65756 0.00027 0.00677 -0.00769 -0.00090 -0.65847 D41 2.55615 0.00001 -0.00478 -0.00038 -0.00526 2.55089 D42 -2.87382 0.00009 0.00178 -0.00286 -0.00105 -2.87487 D43 0.33989 -0.00018 -0.00978 0.00446 -0.00541 0.33448 D44 0.02523 0.00000 -0.00637 0.00788 0.00152 0.02674 D45 -3.08188 0.00005 0.00042 0.00022 0.00062 -3.08126 D46 3.08267 0.00019 0.00686 -0.00019 0.00657 3.08923 D47 -0.02444 0.00025 0.01365 -0.00786 0.00567 -0.01877 D48 0.53336 0.00134 0.02442 0.00411 0.02851 0.56186 D49 -2.53003 -0.00060 -0.00922 0.00313 -0.00608 -2.53611 D50 -2.51463 0.00108 0.00958 0.01332 0.02289 -2.49175 D51 0.70517 -0.00086 -0.02406 0.01233 -0.01170 0.69347 D52 0.53838 -0.00151 -0.01759 -0.00706 -0.02463 0.51375 D53 -2.61530 0.00172 0.02007 0.00708 0.02715 -2.58815 D54 -2.64169 -0.00155 -0.02502 0.00141 -0.02361 -2.66530 D55 0.48782 0.00167 0.01264 0.01555 0.02817 0.51599 D56 -3.10894 -0.00158 -0.02506 0.00002 -0.02505 -3.13399 D57 0.02045 0.00167 0.01298 0.01428 0.02728 0.04773 D58 -3.07028 0.00002 0.00300 -0.00622 -0.00323 -3.07350 D59 -0.94759 -0.00004 0.00224 -0.00528 -0.00304 -0.95063 D60 1.09160 -0.00008 0.00141 -0.00420 -0.00279 1.08881 D61 1.05671 0.00003 -0.00279 0.00118 -0.00161 1.05510 D62 -3.13558 0.00004 -0.00268 0.00094 -0.00174 -3.13732 D63 -1.04506 0.00003 -0.00292 0.00123 -0.00168 -1.04674 D64 -1.02906 -0.00005 -0.00131 -0.00127 -0.00257 -1.03163 D65 1.06184 -0.00004 -0.00119 -0.00151 -0.00270 1.05913 D66 -3.13083 -0.00005 -0.00143 -0.00122 -0.00265 -3.13348 D67 3.14126 -0.00003 -0.00188 -0.00022 -0.00210 3.13915 D68 -1.05103 -0.00002 -0.00177 -0.00047 -0.00223 -1.05326 D69 1.03949 -0.00003 -0.00201 -0.00018 -0.00218 1.03731 D70 3.13577 0.00085 0.01031 0.00670 0.01703 -3.13039 D71 0.07373 -0.00110 -0.02385 0.00574 -0.01812 0.05561 D72 -3.06584 0.00001 0.00209 -0.00447 -0.00237 -3.06821 D73 -0.94165 -0.00008 0.00049 -0.00302 -0.00253 -0.94418 D74 1.09708 0.00000 0.00066 -0.00294 -0.00229 1.09480 D75 -3.13845 -0.00006 -0.00586 0.00610 0.00024 -3.13821 D76 -1.04650 -0.00008 -0.00630 0.00646 0.00015 -1.04635 D77 1.05410 -0.00005 -0.00577 0.00614 0.00038 1.05448 D78 1.05713 0.00002 -0.00433 0.00465 0.00032 1.05745 D79 -3.13411 0.00000 -0.00476 0.00501 0.00024 -3.13387 D80 -1.03350 0.00004 -0.00423 0.00470 0.00047 -1.03304 D81 -1.05647 0.00004 -0.00436 0.00481 0.00044 -1.05603 D82 1.03547 0.00002 -0.00480 0.00516 0.00036 1.03583 D83 3.13608 0.00005 -0.00427 0.00485 0.00058 3.13666 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.089778 0.001800 NO RMS Displacement 0.019938 0.001200 NO Predicted change in Energy=-1.865070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048067 0.039376 -0.006969 2 6 0 0.089586 -0.052973 1.525428 3 6 0 1.386520 -0.230907 1.792602 4 6 0 2.129689 -0.251937 0.442465 5 6 0 1.275636 0.802708 -0.319318 6 1 0 1.317423 1.797677 0.133857 7 1 0 1.502566 0.860232 -1.389378 8 6 0 1.657559 -1.510451 -0.324336 9 6 0 0.342116 -1.344721 -0.573514 10 6 0 -0.670429 -2.218524 -1.204028 11 8 0 -1.651801 -1.783618 -1.778338 12 8 0 -0.421590 -3.532543 -1.035725 13 6 0 -1.375331 -4.435321 -1.640623 14 6 0 -0.972604 -5.846303 -1.256142 15 1 0 -0.988478 -5.975110 -0.169194 16 1 0 -1.669985 -6.565259 -1.699605 17 1 0 0.035708 -6.077968 -1.614669 18 1 0 -2.378366 -4.181160 -1.283866 19 1 0 -1.363451 -4.284865 -2.725429 20 6 0 2.585936 -2.635888 -0.567387 21 8 0 3.471620 -2.932545 0.212697 22 8 0 2.383898 -3.251146 -1.748165 23 6 0 3.256002 -4.369522 -2.030799 24 6 0 2.939946 -4.849806 -3.434748 25 1 0 3.578914 -5.702528 -3.689062 26 1 0 1.894692 -5.165461 -3.515582 27 1 0 3.115908 -4.056074 -4.167788 28 1 0 4.295402 -4.041696 -1.930646 29 1 0 3.081731 -5.147933 -1.280264 30 1 0 3.211286 -0.122822 0.482796 31 1 0 1.861925 -0.401184 2.751395 32 1 0 -0.744820 -0.038146 2.217268 33 1 0 -0.987064 0.432347 -0.395252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541336 0.000000 3 C 2.317229 1.336069 0.000000 4 C 2.242649 2.318278 1.541302 0.000000 5 C 1.559624 2.354144 2.353904 1.556277 0.000000 6 H 2.230699 2.620870 2.621329 2.226193 1.094110 7 H 2.233680 3.365494 3.365865 2.232902 1.095369 8 C 2.326337 2.829206 2.488397 1.547496 2.344482 9 C 1.545620 2.477488 2.816002 2.328478 2.355319 10 C 2.630285 3.566114 4.142639 3.797245 3.701044 11 O 3.005498 4.116119 4.939020 4.645178 4.169857 12 O 3.735835 4.350657 4.708449 4.410946 4.710437 13 C 4.945035 5.601324 6.090316 5.841671 6.017509 14 C 6.087398 6.513682 6.811238 6.618641 7.081071 15 H 6.089724 6.253454 6.518062 6.546129 7.147557 16 H 7.008341 7.477085 7.852499 7.673592 8.054118 17 H 6.325632 6.794386 6.900892 6.523741 7.110490 18 H 4.987353 5.569996 6.264465 6.224273 6.254681 19 H 5.274403 6.171711 6.664047 6.205005 6.215911 20 C 3.795930 4.157293 3.576602 2.628913 3.688139 21 O 4.611807 4.631776 3.760663 3.006531 4.365490 22 O 4.446769 5.119432 4.759583 3.722732 4.438871 23 C 5.869510 6.426938 5.936454 4.933571 5.796807 24 C 6.676975 7.465756 7.146506 6.068747 6.665339 25 H 7.725430 8.442973 8.049464 6.991331 7.679737 26 H 6.570770 7.403224 7.265320 6.313800 6.798410 27 H 6.640472 7.589213 7.290332 6.057930 6.465685 28 H 6.262700 6.748574 6.070114 4.968324 5.931578 29 H 6.190726 6.540907 6.040976 5.276832 6.292498 30 H 3.299933 3.291955 2.248787 1.090022 2.290575 31 H 3.383893 2.182986 1.083646 2.329191 3.349981 32 H 2.332103 1.084019 2.181767 3.385031 3.350157 33 H 1.089452 2.254711 3.295529 3.299116 2.294068 6 7 8 9 10 6 H 0.000000 7 H 1.798145 0.000000 8 C 3.356984 2.603551 0.000000 9 C 3.365452 2.621850 1.349054 0.000000 10 C 4.676683 3.772931 2.587423 1.478623 0.000000 11 O 5.029757 4.134159 3.624998 2.370640 1.217401 12 O 5.727420 4.808734 2.986267 2.362932 1.347922 13 C 7.017832 6.032271 4.414284 3.693257 2.366788 14 C 8.099799 7.149953 5.156125 4.739061 3.640714 15 H 8.113276 7.376724 5.192183 4.834714 3.909472 16 H 9.067794 8.080794 6.206045 5.707069 4.487628 17 H 8.168594 7.095143 5.015733 4.856080 3.944942 18 H 7.170446 6.363050 4.933770 3.993871 2.602953 19 H 7.236015 6.039132 4.752802 4.022952 2.657951 20 C 4.664480 3.751296 1.479043 2.588799 3.344162 21 O 5.198248 4.563877 2.366764 3.596263 4.435483 22 O 5.492721 4.220059 2.363235 3.030368 3.269757 23 C 6.817490 5.553043 3.693417 4.445653 4.552714 24 C 7.717289 6.233309 4.740304 5.217375 4.993452 25 H 8.716773 7.257382 5.708459 6.258912 6.030804 26 H 7.882699 6.401835 4.857920 5.065995 4.539556 27 H 7.483656 5.873032 4.835195 5.288115 5.147505 28 H 6.872323 5.667610 3.993201 4.974330 5.339608 29 H 7.304384 6.213189 4.021610 4.740190 4.760877 30 H 2.719704 2.718667 2.234064 3.292562 4.722823 31 H 3.461644 4.343537 3.276027 3.775593 5.035962 32 H 3.458857 4.343469 3.794582 3.267573 4.057690 33 H 2.730337 2.714707 3.282305 2.226313 2.789533 11 12 13 14 15 11 O 0.000000 12 O 2.263544 0.000000 13 C 2.669631 1.445867 0.000000 14 C 4.152036 2.388657 1.516867 0.000000 15 H 4.538496 2.652993 2.164650 1.094668 0.000000 16 H 4.782323 3.346131 2.151031 1.095399 1.776199 17 H 4.616917 2.650186 2.165640 1.094944 1.774524 18 H 2.553548 2.076356 1.094510 2.179366 2.528347 19 H 2.690049 2.075618 1.095255 2.179370 3.087373 20 C 4.489007 3.173096 4.481231 4.841936 4.907688 21 O 5.615487 4.132268 5.402413 5.513492 5.412534 22 O 4.294347 2.908181 3.942796 4.271186 4.613681 23 C 5.553122 3.900690 4.648205 4.545556 4.905007 24 C 5.764490 4.334791 4.691727 4.587742 5.230934 25 H 6.809487 5.268118 5.508763 5.162954 5.772768 26 H 5.199278 3.765803 3.839483 3.713489 4.490714 27 H 5.796945 4.753713 5.167361 5.329027 6.042966 28 H 6.363281 4.828057 5.691773 5.609229 5.895778 29 H 5.828638 3.865558 4.528032 4.114113 4.299453 30 H 5.614319 5.208636 6.644066 7.299799 7.232730 31 H 5.897107 5.418683 6.785565 7.331044 6.908204 32 H 4.453555 4.785108 5.883537 6.771347 6.403289 33 H 2.695423 4.055900 5.039433 6.337411 6.411444 16 17 18 19 20 16 H 0.000000 17 H 1.775966 0.000000 18 H 2.521620 3.087890 0.000000 19 H 2.519221 2.531136 1.766045 0.000000 20 C 5.902096 4.410031 5.248381 4.793112 0.000000 21 O 6.579484 5.003843 6.166124 5.817153 1.216952 22 O 5.236380 3.677328 4.874389 4.008272 1.346699 23 C 5.403360 3.669093 5.686782 4.672153 2.365597 24 C 5.215838 3.640834 5.775624 4.397899 3.639851 25 H 5.679189 4.122908 6.602176 5.231188 4.487220 26 H 4.238411 2.811043 4.920207 3.466307 3.945683 27 H 5.940766 4.482644 6.206424 4.711411 3.906493 28 H 6.481327 4.731938 6.706487 5.719566 2.599432 29 H 4.976290 3.202350 5.545027 4.753212 2.657889 30 H 8.372256 7.067349 7.129896 6.967318 2.794539 31 H 8.383412 7.390768 6.967899 7.448599 4.066006 32 H 7.668183 7.195305 5.664890 6.545807 5.059299 33 H 7.150818 6.702033 4.899980 5.274797 4.712752 21 22 23 24 25 21 O 0.000000 22 O 2.264868 0.000000 23 C 2.672952 1.446102 0.000000 24 C 4.154808 2.389449 1.517115 0.000000 25 H 4.786235 3.347301 2.151979 1.095487 0.000000 26 H 4.623060 2.650979 2.165932 1.094864 1.776272 27 H 4.536243 2.652984 2.164393 1.094678 1.776053 28 H 2.550050 2.076564 1.094465 2.180052 2.522647 29 H 2.699795 2.074537 1.095261 2.179630 2.521324 30 H 2.834655 3.930416 4.935040 6.145336 6.976581 31 H 3.929872 5.351708 6.368715 7.695501 8.516560 32 H 5.493106 5.986393 7.267287 8.287030 9.255519 33 H 5.618893 5.173188 6.613363 7.249903 8.326707 26 27 28 29 30 26 H 0.000000 27 H 1.774114 0.000000 28 H 3.088411 2.529075 0.000000 29 H 2.531010 3.087251 1.766283 0.000000 30 H 6.568764 6.091593 4.728381 5.326998 0.000000 31 H 7.872383 7.925010 6.410667 6.346166 2.654205 32 H 8.131541 8.474545 7.657509 7.279090 4.320455 33 H 7.026837 7.156280 7.090765 6.962605 4.324965 31 32 33 31 H 0.000000 32 H 2.685555 0.000000 33 H 4.325841 2.665578 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.534484 -0.925894 0.535259 2 6 0 3.206419 -0.774350 -0.843601 3 6 0 3.140538 0.519087 -1.171866 4 6 0 2.430745 1.246240 -0.012964 5 6 0 2.999393 0.418060 1.175629 6 1 0 4.086339 0.496714 1.272786 7 1 0 2.513373 0.634882 2.133025 8 6 0 0.974259 0.725579 0.035079 9 6 0 1.039039 -0.586549 0.341784 10 6 0 0.002144 -1.633480 0.464712 11 8 0 0.129119 -2.606695 1.184987 12 8 0 -1.064799 -1.425034 -0.332204 13 6 0 -2.116179 -2.413841 -0.246227 14 6 0 -3.165743 -2.052314 -1.279957 15 1 0 -2.740354 -2.060300 -2.288560 16 1 0 -3.986217 -2.777234 -1.245145 17 1 0 -3.577694 -1.055967 -1.088929 18 1 0 -1.685732 -3.404213 -0.424637 19 1 0 -2.521568 -2.409129 0.771232 20 6 0 -0.154610 1.614672 -0.315260 21 8 0 -0.056650 2.498958 -1.145570 22 8 0 -1.265603 1.379989 0.408769 23 6 0 -2.406009 2.212629 0.096685 24 6 0 -3.506135 1.865854 1.082133 25 1 0 -4.393957 2.474319 0.878091 26 1 0 -3.785502 0.810192 1.003014 27 1 0 -3.184323 2.059053 2.110448 28 1 0 -2.106331 3.263044 0.165054 29 1 0 -2.705926 2.021804 -0.939285 30 1 0 2.526813 2.331798 0.009008 31 1 0 3.450236 0.999354 -2.092583 32 1 0 3.588766 -1.600159 -1.432623 33 1 0 2.715477 -1.856048 1.072810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6015720 0.3940051 0.2809945 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.6941290324 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.14D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003094 0.000091 -0.001133 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.870865675 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000209402 0.000030708 -0.000300713 2 6 0.000417676 0.000119358 -0.000159723 3 6 0.000081254 -0.000432143 -0.000200210 4 6 0.000167298 -0.000125105 -0.000034733 5 6 -0.000512499 -0.000269392 0.000139206 6 1 -0.000184773 -0.000053785 -0.000021725 7 1 -0.000146384 -0.000058240 0.000011781 8 6 0.000127826 -0.000180189 0.000821584 9 6 0.000457100 0.000550955 -0.000510809 10 6 -0.000206764 -0.000141846 0.000479651 11 8 -0.000179971 0.000133433 -0.000312042 12 8 0.000186447 0.000076154 -0.000010408 13 6 0.000125103 0.000114262 -0.000102001 14 6 0.000019552 -0.000061742 0.000037503 15 1 0.000008702 0.000004835 -0.000024722 16 1 -0.000025103 -0.000067870 0.000010453 17 1 -0.000033382 0.000017822 -0.000020422 18 1 0.000025048 0.000029344 0.000065765 19 1 -0.000001242 0.000074688 0.000016776 20 6 -0.000195998 -0.000055260 -0.000048439 21 8 0.000225582 0.000021941 0.000158602 22 8 -0.000114508 0.000162694 -0.000215282 23 6 -0.000143883 -0.000080815 0.000203314 24 6 0.000001878 0.000127045 0.000002651 25 1 0.000008250 0.000020853 0.000038297 26 1 0.000017240 0.000003409 0.000038303 27 1 -0.000002393 -0.000018559 -0.000027758 28 1 0.000013125 0.000047376 -0.000046373 29 1 0.000052242 0.000005335 0.000003810 30 1 -0.000042174 -0.000171185 0.000072389 31 1 0.000091261 0.000094506 0.000010253 32 1 0.000004970 0.000032703 -0.000047782 33 1 -0.000032078 0.000048712 -0.000027197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821584 RMS 0.000186728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560696 RMS 0.000123924 Search for a local minimum. Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.72D-04 DEPred=-1.87D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 1.4605D+00 2.4253D-01 Trust test= 9.23D-01 RLast= 8.08D-02 DXMaxT set to 8.68D-01 ITU= 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00397 0.00505 0.00572 0.00613 0.00908 Eigenvalues --- 0.01022 0.01042 0.01119 0.01164 0.01551 Eigenvalues --- 0.01746 0.01897 0.02350 0.02440 0.02477 Eigenvalues --- 0.03860 0.04023 0.04719 0.05320 0.05357 Eigenvalues --- 0.05419 0.05611 0.05627 0.05641 0.05651 Eigenvalues --- 0.05737 0.05767 0.06309 0.06360 0.06487 Eigenvalues --- 0.06622 0.07028 0.08553 0.09377 0.11287 Eigenvalues --- 0.11297 0.11772 0.12588 0.13604 0.13657 Eigenvalues --- 0.15778 0.15906 0.15983 0.15997 0.16000 Eigenvalues --- 0.16003 0.16010 0.16172 0.17353 0.20111 Eigenvalues --- 0.20715 0.20851 0.21256 0.21991 0.22532 Eigenvalues --- 0.23668 0.24880 0.24986 0.25019 0.25115 Eigenvalues --- 0.25452 0.27441 0.27754 0.28622 0.30158 Eigenvalues --- 0.30612 0.31161 0.32949 0.33059 0.34085 Eigenvalues --- 0.34528 0.34637 0.34646 0.34659 0.34694 Eigenvalues --- 0.34719 0.34740 0.34834 0.34880 0.34919 Eigenvalues --- 0.35027 0.35537 0.35724 0.35798 0.37710 Eigenvalues --- 0.39639 0.41560 0.49896 0.53863 0.56482 Eigenvalues --- 0.59237 0.89074 0.90045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.21434212D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.58667 0.10895 0.18302 0.11452 0.00684 Iteration 1 RMS(Cart)= 0.00940883 RMS(Int)= 0.00004380 Iteration 2 RMS(Cart)= 0.00005660 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91270 -0.00006 0.00036 -0.00023 0.00014 2.91285 R2 2.94726 -0.00056 -0.00208 -0.00033 -0.00243 2.94483 R3 2.92080 -0.00038 0.00107 -0.00193 -0.00086 2.91994 R4 2.05877 0.00005 -0.00014 0.00025 0.00012 2.05888 R5 2.52480 0.00002 -0.00004 0.00003 0.00000 2.52480 R6 2.04850 -0.00004 -0.00006 0.00000 -0.00006 2.04844 R7 2.91264 -0.00036 -0.00115 -0.00088 -0.00205 2.91059 R8 2.04779 0.00003 -0.00003 0.00015 0.00011 2.04790 R9 2.94094 0.00027 0.00097 0.00022 0.00121 2.94215 R10 2.92434 -0.00050 -0.00118 -0.00068 -0.00186 2.92249 R11 2.05984 -0.00006 -0.00029 0.00005 -0.00024 2.05960 R12 2.06757 -0.00007 -0.00014 0.00001 -0.00012 2.06744 R13 2.06995 -0.00004 0.00005 -0.00012 -0.00008 2.06987 R14 2.54934 0.00003 -0.00029 0.00071 0.00041 2.54975 R15 2.79499 -0.00028 -0.00056 0.00010 -0.00046 2.79453 R16 2.79419 -0.00011 -0.00002 -0.00001 -0.00002 2.79417 R17 2.30055 0.00034 0.00065 -0.00031 0.00034 2.30090 R18 2.54720 -0.00014 -0.00074 0.00048 -0.00026 2.54695 R19 2.73229 -0.00014 -0.00030 0.00028 -0.00002 2.73228 R20 2.86646 0.00009 0.00009 0.00014 0.00023 2.86669 R21 2.06832 0.00001 0.00001 0.00004 0.00005 2.06837 R22 2.06973 -0.00001 -0.00013 0.00010 -0.00003 2.06970 R23 2.06862 -0.00002 -0.00014 0.00011 -0.00003 2.06859 R24 2.07000 0.00006 0.00007 0.00007 0.00015 2.07015 R25 2.06915 -0.00003 -0.00015 0.00007 -0.00008 2.06906 R26 2.29971 0.00026 0.00082 -0.00050 0.00032 2.30003 R27 2.54489 -0.00008 -0.00052 0.00041 -0.00011 2.54478 R28 2.73274 -0.00015 -0.00015 0.00003 -0.00012 2.73261 R29 2.86693 -0.00009 -0.00019 -0.00003 -0.00022 2.86671 R30 2.06824 0.00002 0.00009 -0.00001 0.00008 2.06832 R31 2.06974 -0.00001 -0.00019 0.00016 -0.00003 2.06971 R32 2.07017 -0.00002 -0.00007 0.00005 -0.00002 2.07015 R33 2.06899 -0.00002 -0.00006 -0.00001 -0.00007 2.06893 R34 2.06864 0.00000 -0.00012 0.00015 0.00004 2.06868 A1 1.72403 -0.00010 -0.00031 -0.00056 -0.00088 1.72315 A2 1.86317 -0.00010 0.00021 0.00046 0.00066 1.86383 A3 2.04084 0.00014 0.00096 -0.00038 0.00058 2.04142 A4 1.72199 -0.00010 -0.00085 -0.00057 -0.00141 1.72058 A5 2.07556 -0.00002 0.00039 -0.00028 0.00012 2.07568 A6 1.99320 0.00011 -0.00061 0.00117 0.00057 1.99377 A7 1.86866 0.00013 0.00037 0.00069 0.00108 1.86975 A8 2.17117 -0.00010 -0.00002 -0.00077 -0.00078 2.17039 A9 2.24131 -0.00003 -0.00014 -0.00006 -0.00021 2.24110 A10 1.86993 -0.00004 -0.00014 -0.00029 -0.00045 1.86949 A11 2.24428 0.00010 -0.00036 0.00112 0.00076 2.24505 A12 2.16684 -0.00006 0.00049 -0.00056 -0.00006 2.16678 A13 1.72635 -0.00007 0.00005 0.00003 0.00009 1.72644 A14 1.87344 0.00000 -0.00090 -0.00100 -0.00190 1.87154 A15 2.03132 -0.00005 -0.00048 0.00034 -0.00013 2.03119 A16 1.71241 -0.00011 0.00040 0.00021 0.00061 1.71302 A17 2.00138 -0.00002 -0.00096 0.00003 -0.00093 2.00045 A18 1.60686 0.00018 0.00058 0.00044 0.00102 1.60789 A19 1.97637 -0.00013 -0.00028 -0.00096 -0.00123 1.97514 A20 1.97924 -0.00015 -0.00054 -0.00062 -0.00116 1.97808 A21 1.97421 0.00001 0.00049 0.00034 0.00082 1.97503 A22 1.98240 0.00000 -0.00021 0.00059 0.00039 1.98278 A23 1.92725 0.00008 0.00002 0.00020 0.00022 1.92747 A24 1.86409 0.00000 0.00023 -0.00004 0.00020 1.86429 A25 2.10453 0.00002 -0.00252 0.00103 -0.00145 2.10308 A26 2.31200 -0.00001 0.00254 -0.00069 0.00188 2.31387 A27 1.86342 0.00014 0.00007 0.00041 0.00047 1.86389 A28 2.10904 -0.00013 -0.00244 0.00017 -0.00226 2.10679 A29 2.31026 -0.00002 0.00221 -0.00061 0.00162 2.31188 A30 2.14370 0.00011 0.00035 -0.00091 -0.00051 2.14318 A31 1.97842 -0.00023 -0.00031 0.00078 0.00051 1.97894 A32 2.16033 0.00014 -0.00003 0.00009 0.00011 2.16044 A33 2.02047 -0.00034 -0.00099 -0.00007 -0.00107 2.01940 A34 1.87510 0.00012 0.00087 -0.00049 0.00038 1.87548 A35 1.89985 -0.00010 -0.00118 0.00073 -0.00045 1.89940 A36 1.89805 -0.00006 -0.00009 -0.00008 -0.00017 1.89788 A37 1.95702 -0.00001 -0.00023 0.00004 -0.00019 1.95683 A38 1.95622 0.00003 0.00042 0.00004 0.00047 1.95669 A39 1.87641 0.00001 0.00014 -0.00022 -0.00008 1.87633 A40 1.93616 -0.00001 -0.00024 0.00022 -0.00003 1.93613 A41 1.91652 0.00007 0.00021 0.00001 0.00022 1.91674 A42 1.93725 -0.00004 -0.00002 -0.00002 -0.00005 1.93720 A43 1.89180 -0.00003 0.00004 -0.00018 -0.00014 1.89166 A44 1.88977 0.00002 0.00022 -0.00013 0.00009 1.88985 A45 1.89109 -0.00001 -0.00020 0.00010 -0.00010 1.89099 A46 2.13764 0.00007 -0.00012 -0.00042 -0.00046 2.13718 A47 1.97964 -0.00026 0.00010 0.00012 0.00030 1.97995 A48 2.16501 0.00018 -0.00024 0.00020 0.00004 2.16505 A49 2.01996 -0.00032 -0.00084 -0.00024 -0.00108 2.01888 A50 1.87556 -0.00010 -0.00021 0.00012 -0.00009 1.87547 A51 1.89990 0.00001 -0.00030 -0.00014 -0.00044 1.89947 A52 1.89627 0.00006 0.00045 0.00012 0.00057 1.89684 A53 1.95773 -0.00001 -0.00038 -0.00006 -0.00043 1.95730 A54 1.95627 0.00004 0.00056 -0.00018 0.00038 1.95665 A55 1.87683 0.00000 -0.00012 0.00014 0.00002 1.87685 A56 1.91744 -0.00006 -0.00017 -0.00024 -0.00041 1.91703 A57 1.93744 -0.00005 0.00015 -0.00030 -0.00015 1.93729 A58 1.93548 0.00007 -0.00007 0.00046 0.00039 1.93588 A59 1.89156 0.00004 -0.00017 0.00016 -0.00001 1.89155 A60 1.89145 0.00000 0.00009 -0.00009 0.00000 1.89145 A61 1.88922 0.00000 0.00018 0.00000 0.00018 1.88940 A62 3.75767 -0.00012 -0.00043 0.00037 -0.00004 3.75763 A63 4.04000 -0.00021 -0.00229 -0.00057 -0.00285 4.03715 D1 -0.62992 -0.00003 -0.00039 0.00022 -0.00017 -0.63009 D2 2.57537 -0.00001 -0.00401 0.00232 -0.00170 2.57367 D3 1.14800 -0.00019 -0.00136 -0.00047 -0.00183 1.14617 D4 -1.92990 -0.00017 -0.00498 0.00162 -0.00336 -1.93326 D5 -2.87883 -0.00001 -0.00123 0.00125 0.00002 -2.87881 D6 0.32646 0.00001 -0.00485 0.00334 -0.00151 0.32495 D7 0.94091 -0.00009 -0.00042 -0.00045 -0.00087 0.94004 D8 -1.08882 -0.00016 -0.00118 -0.00080 -0.00198 -1.09080 D9 2.98053 -0.00004 -0.00050 0.00028 -0.00023 2.98030 D10 -0.95407 0.00005 -0.00039 -0.00068 -0.00106 -0.95513 D11 -2.98380 -0.00001 -0.00115 -0.00103 -0.00217 -2.98597 D12 1.08555 0.00011 -0.00047 0.00005 -0.00042 1.08513 D13 -3.11677 0.00000 0.00082 -0.00157 -0.00076 -3.11754 D14 1.13668 -0.00006 0.00006 -0.00193 -0.00187 1.13481 D15 -1.07715 0.00005 0.00073 -0.00085 -0.00012 -1.07727 D16 -1.16584 0.00027 0.00325 0.00321 0.00647 -1.15937 D17 1.94685 0.00020 -0.00048 0.00245 0.00193 1.94877 D18 0.61356 0.00010 0.00267 0.00252 0.00519 0.61875 D19 -2.55693 0.00003 -0.00106 0.00176 0.00065 -2.55628 D20 2.83387 0.00007 0.00224 0.00241 0.00467 2.83855 D21 -0.33662 0.00000 -0.00148 0.00165 0.00013 -0.33649 D22 0.00505 0.00001 0.00046 -0.00004 0.00041 0.00546 D23 -3.06782 -0.00006 0.00062 -0.00438 -0.00377 -3.07159 D24 3.07955 -0.00002 0.00428 -0.00228 0.00200 3.08155 D25 0.00668 -0.00009 0.00444 -0.00662 -0.00218 0.00450 D26 0.62336 -0.00019 -0.00108 -0.00022 -0.00130 0.62206 D27 -1.14740 -0.00004 -0.00133 -0.00023 -0.00156 -1.14896 D28 2.86654 0.00002 0.00121 0.00035 0.00155 2.86810 D29 -2.58313 -0.00011 -0.00128 0.00396 0.00269 -2.58045 D30 1.92929 0.00004 -0.00152 0.00395 0.00243 1.93171 D31 -0.33995 0.00010 0.00101 0.00453 0.00554 -0.33441 D32 -0.93839 -0.00001 0.00017 -0.00007 0.00009 -0.93829 D33 1.09321 -0.00006 0.00027 -0.00084 -0.00057 1.09264 D34 -2.97529 0.00007 0.00054 0.00024 0.00078 -2.97451 D35 0.96564 -0.00004 -0.00066 -0.00105 -0.00172 0.96392 D36 2.99723 -0.00009 -0.00056 -0.00182 -0.00239 2.99485 D37 -1.07126 0.00003 -0.00029 -0.00074 -0.00103 -1.07230 D38 1.12233 0.00014 0.00320 0.00289 0.00610 1.12844 D39 -1.95150 0.00005 -0.00180 -0.00095 -0.00282 -1.95432 D40 -0.65847 0.00026 0.00320 0.00299 0.00620 -0.65227 D41 2.55089 0.00016 -0.00180 -0.00084 -0.00272 2.54817 D42 -2.87487 0.00007 0.00099 0.00250 0.00352 -2.87136 D43 0.33448 -0.00003 -0.00402 -0.00133 -0.00541 0.32907 D44 0.02674 -0.00009 -0.00316 -0.00328 -0.00644 0.02031 D45 -3.08126 -0.00001 0.00141 -0.00242 -0.00104 -3.08230 D46 3.08923 0.00003 0.00258 0.00130 0.00381 3.09304 D47 -0.01877 0.00011 0.00715 0.00216 0.00920 -0.00957 D48 0.56186 -0.00001 -0.00362 0.00253 -0.00110 0.56077 D49 -2.53611 0.00005 -0.00306 0.00473 0.00168 -2.53443 D50 -2.49175 -0.00014 -0.01005 -0.00251 -0.01257 -2.50431 D51 0.69347 -0.00008 -0.00949 -0.00031 -0.00979 0.68368 D52 0.51375 0.00013 0.00037 -0.00322 -0.00285 0.51090 D53 -2.58815 -0.00016 -0.00370 -0.00226 -0.00595 -2.59410 D54 -2.66530 0.00004 -0.00462 -0.00418 -0.00880 -2.67410 D55 0.51599 -0.00024 -0.00869 -0.00321 -0.01190 0.50408 D56 -3.13399 0.00011 -0.00214 0.00131 -0.00083 -3.13482 D57 0.04773 -0.00017 -0.00625 0.00231 -0.00395 0.04378 D58 -3.07350 -0.00004 0.00210 -0.00576 -0.00366 -3.07716 D59 -0.95063 -0.00003 0.00166 -0.00558 -0.00392 -0.95455 D60 1.08881 -0.00011 0.00113 -0.00548 -0.00436 1.08445 D61 1.05510 -0.00004 -0.00175 -0.00183 -0.00358 1.05152 D62 -3.13732 -0.00004 -0.00172 -0.00191 -0.00363 -3.14095 D63 -1.04674 -0.00003 -0.00185 -0.00179 -0.00364 -1.05039 D64 -1.03163 0.00001 -0.00072 -0.00244 -0.00317 -1.03480 D65 1.05913 0.00002 -0.00069 -0.00252 -0.00322 1.05592 D66 -3.13348 0.00002 -0.00082 -0.00241 -0.00323 -3.13671 D67 3.13915 -0.00002 -0.00104 -0.00222 -0.00326 3.13589 D68 -1.05326 -0.00001 -0.00102 -0.00230 -0.00332 -1.05658 D69 1.03731 -0.00001 -0.00115 -0.00218 -0.00332 1.03398 D70 -3.13039 -0.00005 -0.00422 0.00046 -0.00375 -3.13414 D71 0.05561 0.00002 -0.00362 0.00272 -0.00091 0.05470 D72 -3.06821 -0.00001 0.00105 -0.00382 -0.00277 -3.07098 D73 -0.94418 -0.00007 0.00030 -0.00389 -0.00360 -0.94778 D74 1.09480 -0.00004 0.00024 -0.00374 -0.00350 1.09130 D75 -3.13821 -0.00002 -0.00361 0.00175 -0.00186 -3.14007 D76 -1.04635 -0.00005 -0.00384 0.00161 -0.00223 -1.04858 D77 1.05448 -0.00003 -0.00356 0.00172 -0.00184 1.05264 D78 1.05745 0.00003 -0.00289 0.00188 -0.00101 1.05645 D79 -3.13387 0.00001 -0.00311 0.00173 -0.00138 -3.13525 D80 -1.03304 0.00003 -0.00284 0.00185 -0.00099 -1.03403 D81 -1.05603 0.00002 -0.00286 0.00187 -0.00099 -1.05702 D82 1.03583 -0.00001 -0.00309 0.00172 -0.00137 1.03447 D83 3.13666 0.00001 -0.00281 0.00184 -0.00097 3.13569 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.054715 0.001800 NO RMS Displacement 0.009419 0.001200 NO Predicted change in Energy=-1.363898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048961 0.038214 -0.005827 2 6 0 0.093116 -0.051457 1.526402 3 6 0 1.390487 -0.229228 1.791551 4 6 0 2.130146 -0.252316 0.440757 5 6 0 1.273087 0.800325 -0.321730 6 1 0 1.313896 1.796416 0.128905 7 1 0 1.496804 0.855544 -1.392545 8 6 0 1.656374 -1.512979 -0.319488 9 6 0 0.341581 -1.345421 -0.572017 10 6 0 -0.673341 -2.218091 -1.200245 11 8 0 -1.656926 -1.781519 -1.769872 12 8 0 -0.422335 -3.532447 -1.039031 13 6 0 -1.380053 -4.432322 -1.641947 14 6 0 -0.972338 -5.845722 -1.271378 15 1 0 -0.975027 -5.981455 -0.185176 16 1 0 -1.674830 -6.562271 -1.710845 17 1 0 0.031550 -6.074745 -1.643623 18 1 0 -2.380075 -4.182030 -1.274094 19 1 0 -1.378327 -4.273493 -2.725605 20 6 0 2.586839 -2.636154 -0.563544 21 8 0 3.477925 -2.926565 0.212994 22 8 0 2.382527 -3.254673 -1.742158 23 6 0 3.260765 -4.367841 -2.026022 24 6 0 2.938821 -4.856042 -3.425770 25 1 0 3.583691 -5.703944 -3.681260 26 1 0 1.895977 -5.181578 -3.497560 27 1 0 3.102260 -4.063739 -4.163270 28 1 0 4.298301 -4.031459 -1.934843 29 1 0 3.098078 -5.144421 -1.271027 30 1 0 3.211891 -0.124820 0.478765 31 1 0 1.868710 -0.394705 2.749850 32 1 0 -0.739707 -0.033796 2.220030 33 1 0 -0.988830 0.430662 -0.392701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541412 0.000000 3 C 2.318211 1.336068 0.000000 4 C 2.243291 2.316994 1.540219 0.000000 5 C 1.558338 2.352330 2.353661 1.556917 0.000000 6 H 2.228633 2.618766 2.621734 2.227289 1.094045 7 H 2.231682 3.363516 3.365487 2.233713 1.095328 8 C 2.326531 2.826151 2.484995 1.546513 2.344843 9 C 1.545166 2.477789 2.816478 2.327994 2.352567 10 C 2.628192 3.566000 4.143164 3.796933 3.697459 11 O 3.001472 4.113536 4.937618 4.644056 4.165094 12 O 3.735845 4.354816 4.712725 4.411825 4.707642 13 C 4.943115 5.603627 6.093506 5.842227 6.013545 14 C 6.088920 6.521984 6.819787 6.621406 7.079104 15 H 6.093125 6.263808 6.526195 6.546520 7.145992 16 H 7.008348 7.483054 7.859414 7.676117 8.051564 17 H 6.329069 6.806823 6.914998 6.530652 7.110232 18 H 4.985284 5.569657 6.264181 6.222979 6.251116 19 H 5.268322 6.170113 6.665367 6.205248 6.209045 20 C 3.796147 4.155380 3.573657 2.626761 3.686978 21 O 4.612670 4.631222 3.758307 3.003330 4.363136 22 O 4.446356 5.117175 4.756529 3.720613 4.437509 23 C 5.869309 6.425331 5.932952 4.929588 5.793567 24 C 6.676570 7.463650 7.143192 6.066159 6.663649 25 H 7.725111 8.441236 8.045764 6.987422 7.676643 26 H 6.574283 7.403285 7.263332 6.313699 6.801253 27 H 6.636305 7.584571 7.286531 6.055494 6.462385 28 H 6.259555 6.745681 6.066166 4.962489 5.924542 29 H 6.193891 6.541688 6.037746 5.272550 6.290609 30 H 3.300691 3.290848 2.247625 1.089895 2.292520 31 H 3.385060 2.183432 1.083705 2.328204 3.349248 32 H 2.331684 1.083986 2.181631 3.383729 3.347781 33 H 1.089514 2.255216 3.296598 3.299867 2.293023 6 7 8 9 10 6 H 0.000000 7 H 1.798195 0.000000 8 C 3.357147 2.605151 0.000000 9 C 3.362711 2.617642 1.349269 0.000000 10 C 4.672474 3.767458 2.588530 1.478611 0.000000 11 O 5.023221 4.128255 3.626801 2.370457 1.217584 12 O 5.724976 4.802346 2.986139 2.363209 1.347786 13 C 7.013591 6.024951 4.414902 3.692931 2.365875 14 C 8.098761 7.142710 5.156442 4.740064 3.640628 15 H 8.113759 7.369683 5.187445 4.834864 3.909512 16 H 9.065584 8.073695 6.207105 5.707746 4.487270 17 H 8.169543 7.087941 5.020268 4.859111 3.945533 18 H 7.166285 6.357780 4.932345 3.993329 2.602970 19 H 7.227730 6.029133 4.755970 4.021148 2.654883 20 C 4.663426 3.750649 1.478801 2.589836 3.347975 21 O 5.195830 4.561463 2.366393 3.599016 4.442093 22 O 5.491480 4.219077 2.363216 3.029841 3.272079 23 C 6.814108 5.549468 3.692772 4.446436 4.558566 24 C 7.715652 6.231824 4.740225 5.216706 4.995945 25 H 8.713479 7.253978 5.707911 6.259025 6.035638 26 H 7.885585 6.406033 4.859647 5.068634 4.545471 27 H 7.480804 5.869731 4.834421 5.282774 5.142090 28 H 6.865119 5.659087 3.991478 4.972699 5.342768 29 H 7.301940 6.211153 4.021356 4.745450 4.774099 30 H 2.723221 2.721110 2.232448 3.291305 4.721852 31 H 3.460950 4.342910 3.273600 3.777669 5.038850 32 H 3.455396 4.340922 3.791877 3.268802 4.058796 33 H 2.727618 2.712672 3.283321 2.226345 2.787032 11 12 13 14 15 11 O 0.000000 12 O 2.263646 0.000000 13 C 2.668292 1.445858 0.000000 14 C 4.151495 2.389086 1.516988 0.000000 15 H 4.540452 2.651825 2.164726 1.094653 0.000000 16 H 4.781150 3.346627 2.151353 1.095476 1.776158 17 H 4.615049 2.652324 2.165682 1.094902 1.774533 18 H 2.555620 2.076044 1.094535 2.179358 2.529394 19 H 2.683464 2.075476 1.095237 2.179795 3.087647 20 C 4.493904 3.175620 4.486135 4.844595 4.901131 21 O 5.622240 4.140857 5.413693 5.525368 5.414764 22 O 4.299783 2.904962 3.943845 4.265008 4.597032 23 C 5.562226 3.903493 4.657130 4.546733 4.892279 24 C 5.771965 4.329642 4.691933 4.573625 5.204441 25 H 6.819302 5.267354 5.514941 5.156068 5.751654 26 H 5.212333 3.760128 3.838887 3.691098 4.455822 27 H 5.795406 4.739822 5.155972 5.304795 6.010585 28 H 6.368216 4.830725 5.700017 5.613500 5.888277 29 H 5.845342 3.878865 4.549541 4.130389 4.297660 30 H 5.613056 5.207997 6.643640 7.300651 7.229887 31 H 5.897563 5.426779 6.792989 7.345435 6.921921 32 H 4.451420 4.791948 5.888289 6.783991 6.419894 33 H 2.690111 4.055230 5.036098 6.337613 6.415488 16 17 18 19 20 16 H 0.000000 17 H 1.775932 0.000000 18 H 2.520648 3.087856 0.000000 19 H 2.521142 2.530404 1.765998 0.000000 20 C 5.906989 4.418142 5.250224 4.803949 0.000000 21 O 6.593209 5.023501 6.172827 5.833761 1.217122 22 O 5.234820 3.672820 4.874573 4.018605 1.346641 23 C 5.410634 3.672543 5.693768 4.692493 2.364690 24 C 5.209411 3.621258 5.777080 4.412183 3.639249 25 H 5.680784 4.111831 6.608871 5.251770 4.486112 26 H 4.224846 2.776853 4.922145 3.484479 3.945240 27 H 5.922638 4.452192 6.198171 4.710258 3.906621 28 H 6.491031 4.739725 6.712673 5.736549 2.599316 29 H 4.998439 3.226131 5.562047 4.786702 2.655805 30 H 8.373483 7.072532 7.127661 6.967752 2.789964 31 H 8.396032 7.412194 6.970519 7.454452 4.064281 32 H 7.677709 7.212192 5.666353 6.545393 5.058305 33 H 7.149070 6.702708 4.897892 5.265284 4.713804 21 22 23 24 25 21 O 0.000000 22 O 2.264988 0.000000 23 C 2.671634 1.446037 0.000000 24 C 4.153808 2.389225 1.516998 0.000000 25 H 4.784374 3.346915 2.151573 1.095477 0.000000 26 H 4.621239 2.651627 2.165695 1.094830 1.776230 27 H 4.537177 2.652241 2.164585 1.094697 1.776058 28 H 2.550885 2.076226 1.094508 2.179676 2.521477 29 H 2.695456 2.074879 1.095245 2.179781 2.521529 30 H 2.826869 3.926363 4.927431 6.140393 6.969266 31 H 3.928808 5.349912 6.366520 7.693306 8.514009 32 H 5.494063 5.985092 7.267508 8.286174 9.255677 33 H 5.620475 5.173855 6.614561 7.250875 8.328022 26 27 28 29 30 26 H 0.000000 27 H 1.774219 0.000000 28 H 3.088044 2.529316 0.000000 29 H 2.530588 3.087549 1.766316 0.000000 30 H 6.566094 6.088973 4.718858 5.317059 0.000000 31 H 7.870516 7.923047 6.408997 6.343390 2.652319 32 H 8.132485 8.470399 7.656749 7.282483 4.319191 33 H 7.032744 7.152191 7.088193 6.968200 4.325976 31 32 33 31 H 0.000000 32 H 2.686038 0.000000 33 H 4.326937 2.665360 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.532900 -0.929952 0.531959 2 6 0 3.206891 -0.771077 -0.845156 3 6 0 3.141067 0.523616 -1.168446 4 6 0 2.429951 1.244916 -0.008138 5 6 0 2.996126 0.410365 1.178017 6 1 0 4.082894 0.486997 1.278003 7 1 0 2.508105 0.621945 2.135520 8 6 0 0.974505 0.723605 0.032059 9 6 0 1.038253 -0.588647 0.339398 10 6 0 0.002781 -1.637410 0.458496 11 8 0 0.132944 -2.614560 1.173161 12 8 0 -1.067960 -1.424177 -0.331801 13 6 0 -2.116439 -2.416265 -0.248366 14 6 0 -3.174984 -2.046723 -1.270214 15 1 0 -2.756532 -2.039627 -2.281704 16 1 0 -3.991764 -2.776095 -1.239325 17 1 0 -3.590501 -1.055049 -1.063480 18 1 0 -1.684734 -3.403488 -0.440790 19 1 0 -2.513533 -2.423592 0.772324 20 6 0 -0.152338 1.616527 -0.314014 21 8 0 -0.050312 2.508287 -1.136048 22 8 0 -1.265115 1.378580 0.406090 23 6 0 -2.401216 2.219096 0.099772 24 6 0 -3.506101 1.864690 1.076966 25 1 0 -4.390076 2.480338 0.877880 26 1 0 -3.790465 0.811657 0.982574 27 1 0 -3.187062 2.042546 2.108927 28 1 0 -2.097680 3.267399 0.182681 29 1 0 -2.697977 2.042691 -0.939639 30 1 0 2.524273 2.330415 0.017666 31 1 0 3.454853 1.008831 -2.085245 32 1 0 3.591848 -1.594054 -1.436378 33 1 0 2.713530 -1.862406 1.065759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6014502 0.3943772 0.2806841 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.7606457237 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 -0.000058 0.000355 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.870877360 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000039012 -0.000157811 -0.000118550 2 6 0.000056318 0.000065989 0.000140242 3 6 -0.000174219 0.000015191 0.000123511 4 6 0.000075196 -0.000096312 -0.000035401 5 6 -0.000048189 0.000104860 -0.000031187 6 1 0.000033644 -0.000000666 -0.000003068 7 1 0.000024857 -0.000003841 -0.000006021 8 6 -0.000043718 -0.000000305 -0.000245570 9 6 0.000031116 -0.000057253 0.000069828 10 6 0.000087206 -0.000072478 0.000093594 11 8 -0.000116949 0.000020752 -0.000093951 12 8 -0.000025015 0.000043122 0.000069178 13 6 0.000094619 0.000033406 -0.000091332 14 6 -0.000002995 -0.000023893 -0.000012090 15 1 0.000000781 0.000011610 -0.000011627 16 1 0.000001915 -0.000010056 0.000007430 17 1 -0.000003552 0.000008306 -0.000003398 18 1 0.000012523 0.000003981 0.000048274 19 1 -0.000012532 0.000013663 0.000026029 20 6 -0.000032049 0.000062754 -0.000024520 21 8 0.000054483 -0.000054417 0.000077553 22 8 -0.000048267 0.000054911 -0.000039665 23 6 -0.000045865 -0.000027230 0.000089010 24 6 0.000005979 0.000029124 -0.000007742 25 1 -0.000003585 0.000003893 0.000005671 26 1 -0.000005444 0.000007512 0.000002985 27 1 0.000000301 -0.000015775 0.000006913 28 1 0.000013493 0.000010080 -0.000022122 29 1 0.000029055 0.000018085 -0.000015826 30 1 0.000003238 0.000017349 0.000000855 31 1 -0.000017627 -0.000005874 -0.000021806 32 1 -0.000017050 -0.000001436 -0.000001227 33 1 0.000033320 0.000002761 0.000024029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245570 RMS 0.000058088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163850 RMS 0.000039336 Search for a local minimum. Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.17D-05 DEPred=-1.36D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.4605D+00 1.0826D-01 Trust test= 8.57D-01 RLast= 3.61D-02 DXMaxT set to 8.68D-01 ITU= 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00386 0.00502 0.00569 0.00602 0.00921 Eigenvalues --- 0.01001 0.01026 0.01161 0.01204 0.01525 Eigenvalues --- 0.01755 0.01892 0.02412 0.02452 0.02576 Eigenvalues --- 0.03903 0.04017 0.04726 0.05317 0.05352 Eigenvalues --- 0.05517 0.05609 0.05626 0.05644 0.05651 Eigenvalues --- 0.05736 0.05768 0.06305 0.06354 0.06488 Eigenvalues --- 0.06637 0.07025 0.08594 0.09498 0.11283 Eigenvalues --- 0.11298 0.11804 0.12957 0.13602 0.13657 Eigenvalues --- 0.15772 0.15898 0.15982 0.15996 0.15999 Eigenvalues --- 0.16003 0.16011 0.16157 0.17347 0.20045 Eigenvalues --- 0.20716 0.21119 0.21586 0.21896 0.22328 Eigenvalues --- 0.23464 0.24915 0.24967 0.25025 0.25078 Eigenvalues --- 0.25423 0.27519 0.27805 0.28684 0.30131 Eigenvalues --- 0.30607 0.31137 0.32938 0.33032 0.34096 Eigenvalues --- 0.34531 0.34630 0.34647 0.34662 0.34690 Eigenvalues --- 0.34719 0.34747 0.34830 0.34887 0.34920 Eigenvalues --- 0.35023 0.35570 0.35734 0.35809 0.37644 Eigenvalues --- 0.39635 0.41514 0.50229 0.54133 0.56477 Eigenvalues --- 0.59172 0.89005 0.89566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.32382626D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83512 0.09755 0.02218 0.03187 0.01327 Iteration 1 RMS(Cart)= 0.00346855 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91285 0.00010 0.00004 0.00010 0.00015 2.91299 R2 2.94483 0.00004 0.00011 -0.00003 0.00008 2.94491 R3 2.91994 -0.00004 0.00030 -0.00055 -0.00025 2.91969 R4 2.05888 -0.00004 -0.00004 -0.00004 -0.00007 2.05881 R5 2.52480 -0.00009 -0.00001 -0.00013 -0.00014 2.52467 R6 2.04844 0.00001 0.00000 0.00002 0.00002 2.04845 R7 2.91059 0.00016 0.00016 0.00060 0.00076 2.91135 R8 2.04790 -0.00003 -0.00003 -0.00002 -0.00005 2.04785 R9 2.94215 0.00002 -0.00006 0.00032 0.00026 2.94241 R10 2.92249 0.00001 0.00012 -0.00030 -0.00019 2.92230 R11 2.05960 0.00001 0.00000 0.00003 0.00003 2.05964 R12 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06743 R13 2.06987 0.00001 0.00002 -0.00001 0.00001 2.06988 R14 2.54975 -0.00012 -0.00013 0.00007 -0.00007 2.54968 R15 2.79453 -0.00010 -0.00001 -0.00023 -0.00024 2.79428 R16 2.79417 -0.00006 -0.00002 -0.00009 -0.00011 2.79406 R17 2.30090 0.00015 0.00003 0.00015 0.00017 2.30107 R18 2.54695 -0.00007 -0.00006 -0.00004 -0.00011 2.54684 R19 2.73228 -0.00007 -0.00006 -0.00009 -0.00015 2.73212 R20 2.86669 0.00000 -0.00003 0.00007 0.00004 2.86673 R21 2.06837 0.00001 -0.00001 0.00002 0.00001 2.06838 R22 2.06970 -0.00002 -0.00001 -0.00005 -0.00006 2.06963 R23 2.06859 -0.00001 -0.00002 -0.00001 -0.00003 2.06856 R24 2.07015 0.00000 -0.00002 0.00003 0.00001 2.07016 R25 2.06906 -0.00001 -0.00001 -0.00002 -0.00003 2.06904 R26 2.30003 0.00010 0.00005 0.00006 0.00011 2.30014 R27 2.54478 -0.00004 -0.00006 0.00002 -0.00004 2.54474 R28 2.73261 -0.00003 -0.00001 -0.00009 -0.00010 2.73252 R29 2.86671 -0.00001 0.00001 -0.00005 -0.00005 2.86667 R30 2.06832 0.00001 0.00000 0.00003 0.00003 2.06835 R31 2.06971 -0.00003 -0.00002 -0.00005 -0.00007 2.06965 R32 2.07015 -0.00001 -0.00001 -0.00001 -0.00002 2.07013 R33 2.06893 0.00001 0.00000 0.00000 0.00000 2.06893 R34 2.06868 -0.00002 -0.00003 -0.00001 -0.00004 2.06864 A1 1.72315 0.00002 0.00010 -0.00032 -0.00022 1.72293 A2 1.86383 0.00003 -0.00005 0.00033 0.00028 1.86410 A3 2.04142 -0.00003 0.00006 -0.00029 -0.00023 2.04118 A4 1.72058 0.00000 0.00009 0.00015 0.00024 1.72082 A5 2.07568 -0.00001 0.00001 -0.00020 -0.00019 2.07549 A6 1.99377 0.00000 -0.00018 0.00036 0.00018 1.99395 A7 1.86975 -0.00001 -0.00013 -0.00002 -0.00015 1.86960 A8 2.17039 -0.00001 0.00014 -0.00020 -0.00006 2.17033 A9 2.24110 0.00001 0.00000 0.00012 0.00012 2.24122 A10 1.86949 0.00000 0.00005 0.00008 0.00013 1.86962 A11 2.24505 0.00000 -0.00018 0.00023 0.00005 2.24510 A12 2.16678 0.00000 0.00009 -0.00019 -0.00010 2.16668 A13 1.72644 0.00000 0.00001 -0.00001 0.00000 1.72644 A14 1.87154 0.00001 0.00017 0.00014 0.00032 1.87186 A15 2.03119 0.00001 -0.00006 -0.00002 -0.00007 2.03112 A16 1.71302 -0.00002 -0.00003 -0.00043 -0.00046 1.71257 A17 2.00045 0.00001 0.00002 -0.00004 -0.00001 2.00044 A18 1.60789 -0.00004 -0.00010 0.00003 -0.00007 1.60782 A19 1.97514 0.00003 0.00016 0.00002 0.00018 1.97531 A20 1.97808 0.00002 0.00011 -0.00006 0.00005 1.97812 A21 1.97503 0.00001 -0.00006 0.00004 -0.00003 1.97500 A22 1.98278 -0.00001 -0.00008 -0.00005 -0.00013 1.98265 A23 1.92747 -0.00001 -0.00003 0.00002 -0.00001 1.92747 A24 1.86429 0.00002 0.00000 -0.00008 -0.00007 1.86422 A25 2.10308 0.00006 -0.00003 0.00008 0.00006 2.10314 A26 2.31387 -0.00008 -0.00006 -0.00004 -0.00009 2.31378 A27 1.86389 0.00001 -0.00007 0.00021 0.00014 1.86403 A28 2.10679 0.00009 0.00014 -0.00010 0.00004 2.10683 A29 2.31188 -0.00011 -0.00007 -0.00011 -0.00018 2.31171 A30 2.14318 0.00010 0.00020 -0.00002 0.00019 2.14338 A31 1.97894 -0.00012 -0.00018 -0.00010 -0.00028 1.97866 A32 2.16044 0.00002 -0.00003 0.00011 0.00009 2.16053 A33 2.01940 -0.00007 -0.00001 -0.00032 -0.00033 2.01907 A34 1.87548 0.00003 0.00006 0.00012 0.00017 1.87565 A35 1.89940 -0.00004 -0.00011 -0.00033 -0.00044 1.89896 A36 1.89788 0.00000 0.00001 0.00008 0.00009 1.89798 A37 1.95683 0.00000 0.00001 -0.00011 -0.00010 1.95673 A38 1.95669 0.00000 -0.00002 0.00018 0.00016 1.95685 A39 1.87633 0.00001 0.00004 0.00006 0.00010 1.87644 A40 1.93613 -0.00002 -0.00003 -0.00007 -0.00010 1.93603 A41 1.91674 0.00002 0.00000 0.00015 0.00015 1.91689 A42 1.93720 -0.00001 -0.00001 -0.00008 -0.00008 1.93712 A43 1.89166 0.00000 0.00004 -0.00006 -0.00002 1.89164 A44 1.88985 0.00001 0.00002 0.00001 0.00002 1.88987 A45 1.89099 0.00000 -0.00001 0.00005 0.00004 1.89103 A46 2.13718 0.00008 0.00010 0.00006 0.00018 2.13736 A47 1.97995 -0.00014 -0.00008 -0.00033 -0.00039 1.97955 A48 2.16505 0.00006 -0.00004 0.00026 0.00023 2.16528 A49 2.01888 -0.00004 0.00003 -0.00025 -0.00022 2.01866 A50 1.87547 -0.00005 -0.00002 -0.00019 -0.00022 1.87525 A51 1.89947 0.00002 0.00003 0.00001 0.00004 1.89951 A52 1.89684 0.00003 -0.00004 0.00026 0.00022 1.89705 A53 1.95730 0.00000 0.00003 -0.00014 -0.00011 1.95718 A54 1.95665 0.00001 0.00001 0.00004 0.00005 1.95670 A55 1.87685 0.00000 -0.00002 0.00005 0.00003 1.87688 A56 1.91703 0.00000 0.00005 -0.00012 -0.00006 1.91697 A57 1.93729 -0.00001 0.00004 -0.00013 -0.00009 1.93719 A58 1.93588 0.00001 -0.00008 0.00022 0.00014 1.93602 A59 1.89155 0.00000 -0.00002 0.00004 0.00002 1.89157 A60 1.89145 0.00000 0.00002 -0.00002 0.00000 1.89145 A61 1.88940 0.00000 -0.00001 0.00000 -0.00001 1.88939 A62 3.75763 0.00001 -0.00005 -0.00003 -0.00007 3.75756 A63 4.03715 0.00001 0.00015 -0.00036 -0.00021 4.03694 D1 -0.63009 -0.00004 -0.00004 -0.00163 -0.00166 -0.63175 D2 2.57367 -0.00001 -0.00032 0.00000 -0.00032 2.57336 D3 1.14617 -0.00003 0.00008 -0.00150 -0.00142 1.14474 D4 -1.93326 0.00000 -0.00021 0.00013 -0.00008 -1.93333 D5 -2.87881 -0.00002 -0.00017 -0.00094 -0.00111 -2.87992 D6 0.32495 0.00001 -0.00045 0.00069 0.00024 0.32519 D7 0.94004 0.00003 0.00008 0.00067 0.00076 0.94079 D8 -1.09080 0.00004 0.00016 0.00061 0.00077 -1.09002 D9 2.98030 0.00001 -0.00003 0.00062 0.00059 2.98089 D10 -0.95513 0.00000 0.00010 0.00037 0.00046 -0.95467 D11 -2.98597 0.00000 0.00017 0.00031 0.00048 -2.98549 D12 1.08513 -0.00003 -0.00002 0.00032 0.00030 1.08543 D13 -3.11754 0.00000 0.00024 -0.00009 0.00015 -3.11739 D14 1.13481 0.00000 0.00032 -0.00015 0.00017 1.13498 D15 -1.07727 -0.00002 0.00013 -0.00014 -0.00001 -1.07729 D16 -1.15937 -0.00003 -0.00052 -0.00104 -0.00156 -1.16094 D17 1.94877 -0.00003 -0.00022 -0.00109 -0.00131 1.94747 D18 0.61875 -0.00001 -0.00040 -0.00126 -0.00166 0.61710 D19 -2.55628 0.00000 -0.00009 -0.00130 -0.00140 -2.55769 D20 2.83855 -0.00002 -0.00042 -0.00122 -0.00163 2.83692 D21 -0.33649 -0.00001 -0.00011 -0.00126 -0.00137 -0.33787 D22 0.00546 0.00002 0.00001 0.00184 0.00184 0.00731 D23 -3.07159 0.00003 0.00075 -0.00033 0.00042 -3.07117 D24 3.08155 -0.00001 0.00031 0.00010 0.00041 3.08197 D25 0.00450 0.00000 0.00105 -0.00206 -0.00101 0.00349 D26 0.62206 0.00001 0.00005 -0.00147 -0.00141 0.62065 D27 -1.14896 0.00003 0.00005 -0.00104 -0.00100 -1.14996 D28 2.86810 0.00000 -0.00010 -0.00111 -0.00120 2.86689 D29 -2.58045 0.00000 -0.00066 0.00059 -0.00006 -2.58051 D30 1.93171 0.00002 -0.00067 0.00102 0.00036 1.93207 D31 -0.33441 -0.00001 -0.00081 0.00096 0.00015 -0.33426 D32 -0.93829 0.00000 0.00001 0.00037 0.00037 -0.93792 D33 1.09264 0.00001 0.00012 0.00041 0.00053 1.09317 D34 -2.97451 -0.00001 -0.00004 0.00043 0.00039 -2.97412 D35 0.96392 0.00001 0.00018 0.00042 0.00060 0.96452 D36 2.99485 0.00002 0.00030 0.00046 0.00076 2.99561 D37 -1.07230 0.00000 0.00013 0.00049 0.00061 -1.07168 D38 1.12844 -0.00006 -0.00047 -0.00143 -0.00190 1.12654 D39 -1.95432 -0.00002 0.00051 -0.00090 -0.00040 -1.95472 D40 -0.65227 -0.00005 -0.00051 -0.00130 -0.00181 -0.65407 D41 2.54817 -0.00001 0.00047 -0.00078 -0.00031 2.54786 D42 -2.87136 -0.00002 -0.00038 -0.00136 -0.00173 -2.87309 D43 0.32907 0.00001 0.00060 -0.00083 -0.00024 0.32884 D44 0.02031 0.00003 0.00053 0.00164 0.00217 0.02247 D45 -3.08230 0.00002 0.00017 0.00169 0.00186 -3.08044 D46 3.09304 -0.00001 -0.00060 0.00103 0.00042 3.09346 D47 -0.00957 -0.00002 -0.00096 0.00108 0.00012 -0.00945 D48 0.56077 0.00000 -0.00020 -0.00048 -0.00068 0.56009 D49 -2.53443 -0.00006 -0.00066 -0.00022 -0.00088 -2.53531 D50 -2.50431 0.00005 0.00107 0.00020 0.00126 -2.50305 D51 0.68368 -0.00002 0.00060 0.00046 0.00106 0.68474 D52 0.51090 0.00001 0.00086 -0.00294 -0.00208 0.50882 D53 -2.59410 -0.00005 0.00040 -0.00258 -0.00218 -2.59628 D54 -2.67410 0.00002 0.00125 -0.00299 -0.00174 -2.67584 D55 0.50408 -0.00005 0.00079 -0.00263 -0.00183 0.50225 D56 -3.13482 0.00004 0.00014 0.00024 0.00038 -3.13444 D57 0.04378 -0.00002 -0.00032 0.00061 0.00029 0.04406 D58 -3.07716 -0.00004 0.00101 -0.00450 -0.00349 -3.08066 D59 -0.95455 -0.00004 0.00099 -0.00476 -0.00377 -0.95832 D60 1.08445 -0.00005 0.00099 -0.00483 -0.00384 1.08061 D61 1.05152 -0.00002 0.00049 -0.00162 -0.00112 1.05040 D62 -3.14095 -0.00002 0.00052 -0.00164 -0.00112 3.14112 D63 -1.05039 -0.00001 0.00050 -0.00152 -0.00102 -1.05141 D64 -1.03480 0.00001 0.00059 -0.00121 -0.00062 -1.03542 D65 1.05592 0.00001 0.00061 -0.00123 -0.00062 1.05529 D66 -3.13671 0.00002 0.00059 -0.00112 -0.00053 -3.13724 D67 3.13589 0.00000 0.00054 -0.00133 -0.00080 3.13509 D68 -1.05658 0.00000 0.00056 -0.00135 -0.00079 -1.05738 D69 1.03398 0.00000 0.00054 -0.00124 -0.00070 1.03328 D70 -3.13414 0.00004 0.00019 0.00010 0.00029 -3.13386 D71 0.05470 -0.00002 -0.00028 0.00037 0.00008 0.05478 D72 -3.07098 -0.00003 0.00073 -0.00308 -0.00234 -3.07333 D73 -0.94778 -0.00004 0.00077 -0.00336 -0.00259 -0.95036 D74 1.09130 -0.00002 0.00075 -0.00315 -0.00241 1.08889 D75 -3.14007 0.00000 -0.00011 0.00060 0.00049 -3.13959 D76 -1.04858 0.00000 -0.00007 0.00049 0.00041 -1.04816 D77 1.05264 0.00000 -0.00012 0.00055 0.00044 1.05308 D78 1.05645 0.00001 -0.00015 0.00080 0.00064 1.05709 D79 -3.13525 0.00001 -0.00012 0.00069 0.00057 -3.13468 D80 -1.03403 0.00000 -0.00016 0.00075 0.00059 -1.03343 D81 -1.05702 0.00001 -0.00017 0.00081 0.00065 -1.05638 D82 1.03447 0.00000 -0.00013 0.00070 0.00058 1.03504 D83 3.13569 0.00000 -0.00017 0.00077 0.00060 3.13629 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.018835 0.001800 NO RMS Displacement 0.003468 0.001200 NO Predicted change in Energy=-1.244126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048417 0.039351 -0.007023 2 6 0 0.091849 -0.048895 1.525533 3 6 0 1.388519 -0.229169 1.792054 4 6 0 2.130073 -0.252710 0.441851 5 6 0 1.274501 0.800494 -0.321813 6 1 0 1.315741 1.796672 0.128565 7 1 0 1.499438 0.855193 -1.392405 8 6 0 1.656420 -1.512598 -0.319551 9 6 0 0.341615 -1.344885 -0.571730 10 6 0 -0.673555 -2.217931 -1.198898 11 8 0 -1.658309 -1.781954 -1.767158 12 8 0 -0.421159 -3.532051 -1.038394 13 6 0 -1.378835 -4.432199 -1.640776 14 6 0 -0.967154 -5.845886 -1.275641 15 1 0 -0.965060 -5.984361 -0.189800 16 1 0 -1.670193 -6.562610 -1.713963 17 1 0 0.035573 -6.072095 -1.652662 18 1 0 -2.377987 -4.184897 -1.268545 19 1 0 -1.381230 -4.270129 -2.723918 20 6 0 2.586334 -2.636150 -0.563191 21 8 0 3.476917 -2.927319 0.213733 22 8 0 2.381808 -3.254222 -1.741978 23 6 0 3.259204 -4.368070 -2.025518 24 6 0 2.934943 -4.857807 -3.424168 25 1 0 3.578721 -5.706618 -3.679343 26 1 0 1.891713 -5.182531 -3.494013 27 1 0 3.098017 -4.066717 -4.163021 28 1 0 4.297019 -4.031935 -1.936463 29 1 0 3.097467 -5.143649 -1.269342 30 1 0 3.211878 -0.126022 0.481328 31 1 0 1.865503 -0.394959 2.750886 32 1 0 -0.741796 -0.029835 2.218148 33 1 0 -0.987481 0.432422 -0.395106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541489 0.000000 3 C 2.318095 1.335996 0.000000 4 C 2.243347 2.317384 1.540619 0.000000 5 C 1.558378 2.352194 2.354069 1.557057 0.000000 6 H 2.228786 2.618310 2.622312 2.227387 1.094035 7 H 2.231757 3.363487 3.365847 2.233752 1.095334 8 C 2.326519 2.827480 2.485526 1.546414 2.344411 9 C 1.545034 2.478000 2.815724 2.327826 2.352740 10 C 2.628058 3.565541 4.141633 3.796641 3.697985 11 O 3.001163 4.111977 4.935817 4.644367 4.166466 12 O 3.735984 4.355372 4.711199 4.410667 4.707409 13 C 4.943068 5.603728 6.091636 5.841052 6.013396 14 C 6.090114 6.524811 6.819637 6.620136 7.078783 15 H 6.095797 6.268107 6.526049 6.544513 7.146140 16 H 7.009258 7.485159 7.858776 7.674920 8.051373 17 H 6.329689 6.810509 6.916381 6.529867 7.109050 18 H 4.986242 5.568974 6.261120 6.221749 6.252287 19 H 5.265884 6.168193 6.662948 6.204112 6.207595 20 C 3.795990 4.156815 3.574284 2.626608 3.686420 21 O 4.612792 4.633016 3.759325 3.003258 4.362802 22 O 4.445637 5.118072 4.756780 3.720424 4.436634 23 C 5.868563 6.426303 5.933281 4.929405 5.792729 24 C 6.675289 7.463803 7.143157 6.066370 6.663186 25 H 7.723874 8.441495 8.045845 6.987698 7.676258 26 H 6.572006 7.401998 7.261646 6.312763 6.800029 27 H 6.635673 7.585485 7.287803 6.057096 6.462958 28 H 6.259466 6.747849 6.068133 4.963322 5.924109 29 H 6.193022 6.542292 6.036950 5.271177 6.289185 30 H 3.300811 3.291032 2.247950 1.089913 2.292792 31 H 3.384933 2.183369 1.083678 2.328491 3.349607 32 H 2.331726 1.083994 2.181635 3.384160 3.347582 33 H 1.089475 2.255099 3.296475 3.299856 2.292905 6 7 8 9 10 6 H 0.000000 7 H 1.798188 0.000000 8 C 3.356805 2.604245 0.000000 9 C 3.362843 2.618092 1.349235 0.000000 10 C 4.672954 3.768744 2.588345 1.478554 0.000000 11 O 5.024471 4.131144 3.627058 2.370606 1.217676 12 O 5.724849 4.802283 2.985173 2.362899 1.347730 13 C 7.013568 6.025168 4.413896 3.692467 2.365514 14 C 8.098894 7.141580 5.155059 4.739976 3.640624 15 H 8.114670 7.368819 5.185138 4.835080 3.910147 16 H 9.065777 8.073027 6.205914 5.707603 4.487184 17 H 8.168788 7.085051 5.019297 4.858867 3.945041 18 H 7.167616 6.360210 4.931350 3.993427 2.603631 19 H 7.226091 6.028275 4.755237 4.019597 2.652924 20 C 4.662923 3.749455 1.478672 2.589633 3.347522 21 O 5.195578 4.560428 2.366440 3.598773 4.441304 22 O 5.490625 4.217590 2.362783 3.029429 3.271709 23 C 6.813308 5.547979 3.692284 4.445837 4.557740 24 C 7.715298 6.231140 4.739588 5.215590 4.994200 25 H 8.713243 7.253334 5.707298 6.257861 6.033688 26 H 7.884421 6.405056 4.858084 5.066564 4.542797 27 H 7.481547 5.870005 4.834665 5.282375 5.140893 28 H 6.864766 5.657426 3.991769 4.972721 5.342398 29 H 7.300462 6.209262 4.020354 4.744680 4.773405 30 H 2.723330 2.721417 2.232364 3.291348 4.721847 31 H 3.461510 4.343241 3.274204 3.776819 5.036947 32 H 3.454843 4.340795 3.793408 3.269030 4.058156 33 H 2.727681 2.712584 3.283143 2.226323 2.787293 11 12 13 14 15 11 O 0.000000 12 O 2.263730 0.000000 13 C 2.667935 1.445778 0.000000 14 C 4.151485 2.389190 1.517008 0.000000 15 H 4.541902 2.651370 2.164659 1.094637 0.000000 16 H 4.780967 3.346756 2.151488 1.095484 1.776136 17 H 4.613855 2.652877 2.165629 1.094887 1.774522 18 H 2.557477 2.075658 1.094541 2.179308 2.529451 19 H 2.680145 2.075449 1.095203 2.179903 3.087644 20 C 4.494016 3.173873 4.484366 4.841204 4.895133 21 O 5.621952 4.138662 5.411302 5.521416 5.407356 22 O 4.300088 2.903247 3.942119 4.260251 4.589601 23 C 5.562075 3.901078 4.654411 4.539643 4.881256 24 C 5.771007 4.325849 4.687249 4.562766 5.190403 25 H 6.818059 5.263306 5.509742 5.144138 5.735852 26 H 5.210433 3.755466 3.833271 3.678904 4.440935 27 H 5.795079 4.736429 5.151456 5.294149 5.997702 28 H 6.368439 4.828832 5.697627 5.607015 5.878118 29 H 5.845187 3.877024 4.547680 4.124842 4.286762 30 H 5.613958 5.206683 6.642374 7.298499 7.226158 31 H 5.895229 5.424832 6.790561 7.345029 6.921064 32 H 4.448886 4.793057 5.888796 6.788505 6.426853 33 H 2.689981 4.056055 5.036803 6.339787 6.420105 16 17 18 19 20 16 H 0.000000 17 H 1.775951 0.000000 18 H 2.520494 3.087772 0.000000 19 H 2.521702 2.530218 1.766041 0.000000 20 C 5.904184 4.415772 5.247916 4.804184 0.000000 21 O 6.589697 5.021543 6.169162 5.833912 1.217181 22 O 5.231150 3.667861 4.872981 4.019543 1.346619 23 C 5.404816 3.665313 5.690737 4.693717 2.364466 24 C 5.199850 3.608195 5.772932 4.411923 3.639021 25 H 5.669792 4.098159 6.603783 5.251424 4.485867 26 H 4.214306 2.761730 4.917145 3.483917 3.944143 27 H 5.912968 4.438694 6.195044 4.709145 3.907315 28 H 6.485480 4.733151 6.710083 5.737537 2.600102 29 H 4.994169 3.222443 5.558759 4.789317 2.654704 30 H 8.371595 7.070970 7.126228 6.967343 2.789816 31 H 8.394995 7.414159 6.966108 7.451959 4.065174 32 H 7.681183 7.217783 5.665571 6.543164 5.060156 33 H 7.150941 6.703494 4.900616 5.262356 4.713443 21 22 23 24 25 21 O 0.000000 22 O 2.265157 0.000000 23 C 2.671592 1.445985 0.000000 24 C 4.153895 2.388976 1.516974 0.000000 25 H 4.784444 3.346674 2.151497 1.095465 0.000000 26 H 4.620198 2.651074 2.165608 1.094830 1.776235 27 H 4.538476 2.652272 2.164651 1.094678 1.776034 28 H 2.552662 2.076221 1.094522 2.179584 2.521537 29 H 2.693624 2.074966 1.095210 2.179769 2.521238 30 H 2.826504 3.926544 4.927625 6.141612 6.970568 31 H 3.930222 5.350494 6.367263 7.693634 8.514498 32 H 5.496421 5.986333 7.268906 8.286342 9.255978 33 H 5.620445 5.172767 6.613418 7.248942 8.326117 26 27 28 29 30 26 H 0.000000 27 H 1.774199 0.000000 28 H 3.087933 2.529106 0.000000 29 H 2.530714 3.087581 1.766319 0.000000 30 H 6.566160 6.091964 4.720106 5.315498 0.000000 31 H 7.868945 7.924834 6.411793 6.342714 2.652535 32 H 8.131078 8.471121 7.659455 7.283792 4.319414 33 H 7.029984 7.150575 7.087468 6.967328 4.326039 31 32 33 31 H 0.000000 32 H 2.686100 0.000000 33 H 4.326816 2.665172 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.533392 -0.928877 0.532894 2 6 0 3.208618 -0.770835 -0.843797 3 6 0 3.140938 0.523260 -1.168796 4 6 0 2.429622 1.245627 -0.008744 5 6 0 2.996031 0.412063 1.178176 6 1 0 4.082727 0.489354 1.278326 7 1 0 2.507699 0.624196 2.135405 8 6 0 0.974416 0.724041 0.032748 9 6 0 1.038856 -0.588365 0.339131 10 6 0 0.003878 -1.637709 0.456686 11 8 0 0.134587 -2.616385 1.169318 12 8 0 -1.067214 -1.422936 -0.332625 13 6 0 -2.115397 -2.415302 -0.250195 14 6 0 -3.177235 -2.041594 -1.267130 15 1 0 -2.761636 -2.029142 -2.279727 16 1 0 -3.993390 -2.771734 -1.237615 17 1 0 -3.592859 -1.051282 -1.054252 18 1 0 -1.683925 -3.401469 -0.448503 19 1 0 -2.509148 -2.427307 0.771708 20 6 0 -0.152810 1.616301 -0.313233 21 8 0 -0.051577 2.508018 -1.135500 22 8 0 -1.265120 1.377466 0.407259 23 6 0 -2.401883 2.216995 0.100936 24 6 0 -3.507264 1.859418 1.076375 25 1 0 -4.392025 2.473830 0.877023 26 1 0 -3.789687 0.806027 0.980155 27 1 0 -3.189846 2.036372 2.108970 28 1 0 -2.099882 3.265575 0.186103 29 1 0 -2.697314 2.042077 -0.939068 30 1 0 2.523686 2.331192 0.015967 31 1 0 3.454508 1.007819 -2.085984 32 1 0 3.594455 -1.594179 -1.433947 33 1 0 2.714253 -1.860770 1.067515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6022144 0.3943256 0.2807323 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.8903733793 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000053 -0.000127 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870878403 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000048831 -0.000021661 -0.000031724 2 6 0.000007349 -0.000132118 0.000065872 3 6 -0.000009144 0.000138198 0.000001717 4 6 -0.000015250 -0.000062517 -0.000028251 5 6 0.000002067 0.000072967 0.000009094 6 1 0.000012802 0.000003403 -0.000000801 7 1 0.000020357 -0.000002234 -0.000003692 8 6 -0.000074083 -0.000044373 0.000037962 9 6 -0.000002161 0.000041063 -0.000069088 10 6 0.000033682 0.000023683 0.000030504 11 8 -0.000010885 -0.000041697 -0.000024115 12 8 -0.000040807 0.000015843 0.000037876 13 6 0.000034667 0.000000990 -0.000057407 14 6 0.000003661 -0.000000812 -0.000009075 15 1 0.000001256 0.000003469 -0.000000291 16 1 0.000005308 0.000005035 0.000001104 17 1 0.000002956 -0.000003534 -0.000001818 18 1 -0.000013730 -0.000019894 0.000016938 19 1 -0.000016232 0.000005528 0.000017771 20 6 -0.000014899 0.000023379 0.000029399 21 8 -0.000008131 -0.000040314 -0.000019719 22 8 0.000042118 0.000028033 0.000007637 23 6 -0.000034711 -0.000019615 0.000020008 24 6 0.000015675 -0.000010380 -0.000010063 25 1 -0.000001580 -0.000004196 -0.000007369 26 1 -0.000002528 0.000003786 -0.000002325 27 1 0.000001337 -0.000001881 0.000006416 28 1 0.000013138 0.000009198 -0.000010139 29 1 0.000015838 0.000015559 -0.000002305 30 1 -0.000014746 0.000031065 -0.000000816 31 1 0.000000347 -0.000001892 -0.000009302 32 1 -0.000006261 -0.000003843 0.000002183 33 1 0.000003758 -0.000010235 0.000003819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138198 RMS 0.000031309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058148 RMS 0.000016584 Search for a local minimum. Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.04D-06 DEPred=-1.24D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.4605D+00 3.5801D-02 Trust test= 8.39D-01 RLast= 1.19D-02 DXMaxT set to 8.68D-01 ITU= 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00368 0.00449 0.00543 0.00589 0.00741 Eigenvalues --- 0.00924 0.01033 0.01161 0.01494 0.01655 Eigenvalues --- 0.01834 0.02273 0.02438 0.02456 0.02547 Eigenvalues --- 0.03893 0.04145 0.04743 0.05303 0.05345 Eigenvalues --- 0.05494 0.05617 0.05627 0.05645 0.05659 Eigenvalues --- 0.05735 0.05770 0.06261 0.06318 0.06504 Eigenvalues --- 0.06634 0.07027 0.08650 0.09559 0.11279 Eigenvalues --- 0.11325 0.11870 0.12995 0.13604 0.13665 Eigenvalues --- 0.15769 0.15906 0.15985 0.15992 0.15999 Eigenvalues --- 0.16008 0.16028 0.16179 0.17457 0.20296 Eigenvalues --- 0.20687 0.21186 0.21521 0.22018 0.22414 Eigenvalues --- 0.23553 0.24913 0.24927 0.25018 0.25364 Eigenvalues --- 0.26055 0.27037 0.28010 0.28399 0.30177 Eigenvalues --- 0.30664 0.31189 0.32809 0.33103 0.34090 Eigenvalues --- 0.34527 0.34639 0.34650 0.34661 0.34691 Eigenvalues --- 0.34719 0.34730 0.34839 0.34863 0.34927 Eigenvalues --- 0.35032 0.35552 0.35728 0.35802 0.37797 Eigenvalues --- 0.39665 0.41574 0.50080 0.53716 0.56477 Eigenvalues --- 0.58940 0.88980 0.89879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.12778677D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96467 0.03315 -0.01046 0.00605 0.00659 Iteration 1 RMS(Cart)= 0.00368327 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91299 0.00005 0.00001 0.00039 0.00039 2.91338 R2 2.94491 0.00003 -0.00003 0.00019 0.00016 2.94507 R3 2.91969 -0.00003 0.00003 -0.00064 -0.00061 2.91908 R4 2.05881 -0.00001 0.00000 -0.00006 -0.00006 2.05875 R5 2.52467 -0.00004 0.00000 -0.00016 -0.00016 2.52451 R6 2.04845 0.00000 0.00000 0.00003 0.00002 2.04848 R7 2.91135 0.00000 -0.00005 0.00041 0.00036 2.91171 R8 2.04785 -0.00001 0.00000 -0.00005 -0.00005 2.04781 R9 2.94241 0.00000 0.00001 0.00020 0.00020 2.94261 R10 2.92230 0.00003 -0.00002 0.00015 0.00013 2.92243 R11 2.05964 -0.00001 -0.00001 0.00001 0.00001 2.05965 R12 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06742 R13 2.06988 0.00001 0.00000 0.00002 0.00002 2.06990 R14 2.54968 -0.00003 -0.00001 -0.00003 -0.00005 2.54964 R15 2.79428 0.00001 0.00000 -0.00015 -0.00015 2.79413 R16 2.79406 0.00000 0.00000 -0.00009 -0.00009 2.79397 R17 2.30107 0.00001 0.00000 0.00012 0.00012 2.30120 R18 2.54684 -0.00002 -0.00001 -0.00008 -0.00009 2.54675 R19 2.73212 0.00001 -0.00001 -0.00008 -0.00009 2.73203 R20 2.86673 -0.00001 0.00000 0.00003 0.00002 2.86675 R21 2.06838 0.00002 0.00000 0.00005 0.00005 2.06844 R22 2.06963 -0.00002 0.00000 -0.00009 -0.00009 2.06954 R23 2.06856 0.00000 0.00000 -0.00001 -0.00002 2.06855 R24 2.07016 -0.00001 0.00000 0.00000 0.00000 2.07016 R25 2.06904 0.00000 0.00000 -0.00001 -0.00001 2.06902 R26 2.30014 -0.00001 0.00001 0.00004 0.00004 2.30018 R27 2.54474 -0.00001 -0.00001 -0.00002 -0.00003 2.54471 R28 2.73252 0.00001 0.00000 -0.00005 -0.00006 2.73246 R29 2.86667 0.00002 0.00000 0.00002 0.00002 2.86668 R30 2.06835 0.00001 0.00000 0.00005 0.00005 2.06840 R31 2.06965 -0.00001 0.00000 -0.00008 -0.00008 2.06957 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 R34 2.06864 -0.00001 0.00000 -0.00003 -0.00004 2.06861 A1 1.72293 0.00001 0.00001 0.00013 0.00013 1.72306 A2 1.86410 -0.00001 0.00001 0.00007 0.00008 1.86418 A3 2.04118 0.00000 0.00003 -0.00028 -0.00024 2.04094 A4 1.72082 0.00002 -0.00003 0.00017 0.00014 1.72095 A5 2.07549 0.00000 0.00000 -0.00014 -0.00013 2.07535 A6 1.99395 -0.00002 -0.00002 0.00011 0.00010 1.99404 A7 1.86960 -0.00002 0.00001 0.00000 0.00001 1.86961 A8 2.17033 0.00001 0.00001 -0.00009 -0.00008 2.17025 A9 2.24122 0.00001 -0.00001 0.00012 0.00011 2.24133 A10 1.86962 0.00001 -0.00001 -0.00006 -0.00007 1.86955 A11 2.24510 0.00000 -0.00001 0.00018 0.00017 2.24526 A12 2.16668 -0.00001 0.00002 -0.00016 -0.00015 2.16653 A13 1.72644 0.00001 0.00001 -0.00036 -0.00035 1.72609 A14 1.87186 0.00000 -0.00003 0.00035 0.00032 1.87218 A15 2.03112 -0.00001 -0.00001 -0.00011 -0.00012 2.03100 A16 1.71257 0.00002 0.00003 0.00004 0.00007 1.71264 A17 2.00044 0.00002 -0.00001 0.00020 0.00019 2.00063 A18 1.60782 -0.00003 0.00000 -0.00018 -0.00018 1.60764 A19 1.97531 0.00003 -0.00001 0.00028 0.00027 1.97558 A20 1.97812 0.00001 -0.00001 0.00014 0.00013 1.97825 A21 1.97500 0.00000 0.00001 -0.00006 -0.00005 1.97495 A22 1.98265 0.00000 0.00000 -0.00021 -0.00020 1.98245 A23 1.92747 -0.00001 0.00000 0.00001 0.00002 1.92748 A24 1.86422 0.00000 0.00001 0.00008 0.00009 1.86431 A25 2.10314 0.00002 -0.00001 0.00014 0.00013 2.10328 A26 2.31378 -0.00002 0.00000 -0.00022 -0.00022 2.31356 A27 1.86403 0.00000 -0.00001 -0.00004 -0.00005 1.86399 A28 2.10683 0.00002 0.00001 0.00016 0.00017 2.10700 A29 2.31171 -0.00002 -0.00001 -0.00018 -0.00019 2.31152 A30 2.14338 0.00006 0.00003 0.00027 0.00031 2.14368 A31 1.97866 -0.00001 -0.00002 -0.00018 -0.00019 1.97847 A32 2.16053 -0.00005 -0.00001 -0.00009 -0.00010 2.16044 A33 2.01907 0.00001 -0.00003 -0.00021 -0.00024 2.01883 A34 1.87565 -0.00001 0.00001 0.00005 0.00006 1.87572 A35 1.89896 0.00001 -0.00001 -0.00026 -0.00028 1.89868 A36 1.89798 0.00001 -0.00001 0.00018 0.00017 1.89815 A37 1.95673 -0.00001 0.00000 -0.00021 -0.00021 1.95652 A38 1.95685 0.00001 0.00000 0.00019 0.00019 1.95704 A39 1.87644 0.00000 0.00000 0.00005 0.00006 1.87649 A40 1.93603 -0.00001 0.00000 -0.00010 -0.00011 1.93592 A41 1.91689 0.00000 0.00000 0.00011 0.00011 1.91700 A42 1.93712 0.00001 0.00000 -0.00004 -0.00004 1.93708 A43 1.89164 0.00000 0.00001 -0.00003 -0.00002 1.89162 A44 1.88987 0.00000 0.00000 0.00002 0.00002 1.88989 A45 1.89103 0.00000 0.00000 0.00004 0.00004 1.89107 A46 2.13736 0.00005 0.00001 0.00027 0.00029 2.13764 A47 1.97955 -0.00001 0.00000 -0.00032 -0.00032 1.97924 A48 2.16528 -0.00004 -0.00002 0.00005 0.00004 2.16531 A49 2.01866 0.00002 -0.00003 -0.00012 -0.00015 2.01851 A50 1.87525 0.00001 0.00000 -0.00011 -0.00011 1.87515 A51 1.89951 0.00000 -0.00001 0.00001 0.00001 1.89951 A52 1.89705 0.00000 -0.00001 0.00021 0.00020 1.89725 A53 1.95718 -0.00001 0.00000 -0.00017 -0.00017 1.95702 A54 1.95670 0.00000 0.00001 0.00006 0.00007 1.95677 A55 1.87688 0.00000 0.00000 0.00001 0.00001 1.87689 A56 1.91697 0.00001 0.00001 0.00003 0.00004 1.91700 A57 1.93719 0.00000 0.00000 -0.00012 -0.00012 1.93707 A58 1.93602 -0.00001 -0.00001 0.00012 0.00011 1.93613 A59 1.89157 -0.00001 0.00000 0.00002 0.00001 1.89159 A60 1.89145 0.00000 0.00000 -0.00001 -0.00001 1.89144 A61 1.88939 0.00000 0.00000 -0.00004 -0.00004 1.88935 A62 3.75756 0.00000 0.00000 -0.00047 -0.00047 3.75709 A63 4.03694 0.00003 -0.00002 0.00050 0.00048 4.03742 D1 -0.63175 0.00002 0.00005 0.00100 0.00105 -0.63070 D2 2.57336 0.00000 -0.00007 0.00046 0.00039 2.57375 D3 1.14474 0.00005 0.00002 0.00124 0.00126 1.14601 D4 -1.93333 0.00002 -0.00010 0.00070 0.00060 -1.93273 D5 -2.87992 0.00002 0.00002 0.00125 0.00127 -2.87865 D6 0.32519 -0.00001 -0.00010 0.00070 0.00061 0.32580 D7 0.94079 0.00000 -0.00004 -0.00006 -0.00009 0.94070 D8 -1.09002 0.00000 -0.00004 0.00003 -0.00001 -1.09004 D9 2.98089 -0.00002 -0.00003 -0.00034 -0.00038 2.98052 D10 -0.95467 0.00000 -0.00004 -0.00020 -0.00023 -0.95490 D11 -2.98549 0.00000 -0.00004 -0.00011 -0.00015 -2.98564 D12 1.08543 -0.00002 -0.00003 -0.00048 -0.00052 1.08491 D13 -3.11739 0.00000 0.00001 -0.00040 -0.00038 -3.11777 D14 1.13498 0.00001 0.00000 -0.00031 -0.00031 1.13467 D15 -1.07729 -0.00001 0.00002 -0.00068 -0.00067 -1.07795 D16 -1.16094 0.00000 0.00014 0.00036 0.00050 -1.16044 D17 1.94747 -0.00001 0.00011 -0.00133 -0.00122 1.94625 D18 0.61710 0.00002 0.00014 0.00057 0.00071 0.61780 D19 -2.55769 0.00000 0.00011 -0.00112 -0.00101 -2.55870 D20 2.83692 0.00002 0.00011 0.00058 0.00069 2.83760 D21 -0.33787 0.00000 0.00008 -0.00111 -0.00103 -0.33890 D22 0.00731 -0.00004 -0.00006 -0.00151 -0.00157 0.00574 D23 -3.07117 -0.00001 0.00002 -0.00081 -0.00079 -3.07196 D24 3.08197 -0.00001 0.00007 -0.00095 -0.00088 3.08109 D25 0.00349 0.00002 0.00015 -0.00025 -0.00010 0.00339 D26 0.62065 0.00005 0.00004 0.00145 0.00148 0.62213 D27 -1.14996 0.00003 0.00000 0.00145 0.00145 -1.14850 D28 2.86689 0.00002 0.00006 0.00094 0.00100 2.86789 D29 -2.58051 0.00002 -0.00004 0.00080 0.00076 -2.57975 D30 1.93207 0.00000 -0.00007 0.00081 0.00074 1.93281 D31 -0.33426 -0.00001 -0.00002 0.00030 0.00028 -0.33398 D32 -0.93792 -0.00002 -0.00001 -0.00066 -0.00067 -0.93859 D33 1.09317 0.00000 -0.00002 -0.00046 -0.00048 1.09269 D34 -2.97412 -0.00001 0.00000 -0.00067 -0.00068 -2.97480 D35 0.96452 -0.00002 -0.00003 -0.00036 -0.00039 0.96413 D36 2.99561 0.00000 -0.00004 -0.00016 -0.00020 2.99541 D37 -1.07168 -0.00001 -0.00002 -0.00037 -0.00040 -1.07208 D38 1.12654 0.00002 0.00016 0.00021 0.00037 1.12691 D39 -1.95472 0.00001 0.00014 0.00016 0.00030 -1.95442 D40 -0.65407 0.00000 0.00014 0.00051 0.00065 -0.65342 D41 2.54786 0.00000 0.00012 0.00045 0.00058 2.54843 D42 -2.87309 0.00002 0.00011 0.00053 0.00064 -2.87245 D43 0.32884 0.00001 0.00009 0.00048 0.00057 0.32941 D44 0.02247 -0.00002 -0.00017 -0.00064 -0.00081 0.02167 D45 -3.08044 0.00000 -0.00013 0.00132 0.00119 -3.07926 D46 3.09346 -0.00001 -0.00015 -0.00055 -0.00070 3.09276 D47 -0.00945 0.00001 -0.00011 0.00140 0.00129 -0.00817 D48 0.56009 0.00002 -0.00004 0.00327 0.00323 0.56332 D49 -2.53531 0.00001 -0.00008 0.00315 0.00308 -2.53224 D50 -2.50305 0.00001 -0.00006 0.00318 0.00312 -2.49993 D51 0.68474 0.00000 -0.00010 0.00307 0.00297 0.68770 D52 0.50882 0.00002 0.00023 -0.00015 0.00008 0.50890 D53 -2.59628 0.00000 -0.00007 -0.00034 -0.00042 -2.59669 D54 -2.67584 0.00000 0.00019 -0.00233 -0.00214 -2.67799 D55 0.50225 -0.00002 -0.00011 -0.00252 -0.00264 0.49961 D56 -3.13444 0.00002 0.00012 0.00066 0.00078 -3.13366 D57 0.04406 -0.00001 -0.00019 0.00046 0.00027 0.04433 D58 -3.08066 -0.00003 0.00022 -0.00591 -0.00570 -3.08635 D59 -0.95832 -0.00004 0.00022 -0.00629 -0.00607 -0.96439 D60 1.08061 -0.00003 0.00021 -0.00627 -0.00606 1.07455 D61 1.05040 0.00000 0.00008 -0.00131 -0.00122 1.04918 D62 3.14112 0.00000 0.00009 -0.00133 -0.00124 3.13987 D63 -1.05141 0.00000 0.00008 -0.00123 -0.00115 -1.05256 D64 -1.03542 0.00000 0.00009 -0.00089 -0.00080 -1.03622 D65 1.05529 0.00000 0.00010 -0.00092 -0.00082 1.05447 D66 -3.13724 0.00000 0.00009 -0.00082 -0.00073 -3.13796 D67 3.13509 0.00000 0.00008 -0.00095 -0.00086 3.13423 D68 -1.05738 0.00000 0.00009 -0.00097 -0.00089 -1.05826 D69 1.03328 0.00000 0.00008 -0.00087 -0.00079 1.03249 D70 -3.13386 0.00001 0.00000 0.00045 0.00046 -3.13340 D71 0.05478 0.00000 -0.00004 0.00033 0.00029 0.05507 D72 -3.07333 -0.00001 0.00016 -0.00363 -0.00347 -3.07680 D73 -0.95036 -0.00002 0.00016 -0.00389 -0.00373 -0.95409 D74 1.08889 -0.00002 0.00015 -0.00376 -0.00360 1.08529 D75 -3.13959 0.00000 -0.00004 0.00085 0.00081 -3.13877 D76 -1.04816 0.00000 -0.00003 0.00081 0.00078 -1.04738 D77 1.05308 0.00000 -0.00004 0.00076 0.00073 1.05380 D78 1.05709 0.00000 -0.00003 0.00101 0.00097 1.05806 D79 -3.13468 0.00000 -0.00003 0.00097 0.00094 -3.13374 D80 -1.03343 0.00000 -0.00004 0.00092 0.00088 -1.03255 D81 -1.05638 0.00000 -0.00004 0.00107 0.00103 -1.05535 D82 1.03504 0.00001 -0.00004 0.00103 0.00100 1.03604 D83 3.13629 0.00000 -0.00004 0.00098 0.00094 3.13723 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020919 0.001800 NO RMS Displacement 0.003683 0.001200 NO Predicted change in Energy=-8.360271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048111 0.040090 -0.007635 2 6 0 0.091984 -0.047879 1.525161 3 6 0 1.388659 -0.227151 1.791920 4 6 0 2.130185 -0.252587 0.441517 5 6 0 1.275102 0.800793 -0.322670 6 1 0 1.316902 1.797127 0.127299 7 1 0 1.500356 0.854873 -1.393238 8 6 0 1.655689 -1.512724 -0.319089 9 6 0 0.341157 -1.344153 -0.571976 10 6 0 -0.674515 -2.217556 -1.197721 11 8 0 -1.659962 -1.782256 -1.765438 12 8 0 -0.421394 -3.531473 -1.037111 13 6 0 -1.379030 -4.431901 -1.639018 14 6 0 -0.962201 -5.845875 -1.280858 15 1 0 -0.954255 -5.987957 -0.195518 16 1 0 -1.665763 -6.562821 -1.717975 17 1 0 0.039129 -6.068379 -1.663732 18 1 0 -2.377204 -4.188688 -1.261424 19 1 0 -1.386574 -4.265684 -2.721460 20 6 0 2.584527 -2.637302 -0.561610 21 8 0 3.472654 -2.931073 0.217181 22 8 0 2.381861 -3.253401 -1.741733 23 6 0 3.257834 -4.368591 -2.024241 24 6 0 2.932904 -4.859039 -3.422498 25 1 0 3.574974 -5.709428 -3.676714 26 1 0 1.889011 -5.181681 -3.492147 27 1 0 3.097668 -4.069076 -4.162154 28 1 0 4.296103 -4.033630 -1.935691 29 1 0 3.095326 -5.143335 -1.267435 30 1 0 3.212048 -0.126325 0.480890 31 1 0 1.865821 -0.391816 2.750829 32 1 0 -0.741818 -0.028753 2.217605 33 1 0 -0.986995 0.433581 -0.395638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541697 0.000000 3 C 2.318216 1.335914 0.000000 4 C 2.243295 2.317424 1.540811 0.000000 5 C 1.558464 2.352550 2.353945 1.557164 0.000000 6 H 2.229046 2.618872 2.621796 2.227440 1.094029 7 H 2.231931 3.363856 3.365781 2.233713 1.095344 8 C 2.326192 2.827049 2.486033 1.546484 2.344615 9 C 1.544713 2.477983 2.816551 2.327940 2.352701 10 C 2.627861 3.564984 4.142023 3.796649 3.698264 11 O 3.001480 4.111620 4.936319 4.644971 4.167532 12 O 3.735669 4.354793 4.711502 4.409987 4.707128 13 C 4.942819 5.603175 6.091910 5.840366 6.013176 14 C 6.091079 6.527007 6.821919 6.619237 7.078266 15 H 6.098668 6.272152 6.528863 6.543245 7.146561 16 H 7.010029 7.486794 7.860635 7.674092 8.050986 17 H 6.329586 6.813095 6.919733 6.529014 7.107152 18 H 4.987908 5.568505 6.260864 6.221693 6.254240 19 H 5.262701 6.165210 6.662002 6.202980 6.205474 20 C 3.795536 4.156019 3.574637 2.626700 3.686758 21 O 4.612389 4.631690 3.759525 3.004469 4.364344 22 O 4.445103 5.117764 4.757241 3.719517 4.435667 23 C 5.867917 6.425685 5.933669 4.928797 5.792159 24 C 6.674519 7.463071 7.143475 6.065836 6.662653 25 H 7.723072 8.440608 8.046197 6.987442 7.676066 26 H 6.569715 7.399907 7.260791 6.310930 6.797975 27 H 6.636355 7.586154 7.289177 6.057673 6.463669 28 H 6.259776 6.748209 6.069398 4.963729 5.924520 29 H 6.191623 6.540821 6.036658 5.269861 6.287962 30 H 3.300755 3.291118 2.248047 1.089917 2.292819 31 H 3.385085 2.183358 1.083653 2.328561 3.349278 32 H 2.331879 1.084006 2.181629 3.384227 3.348001 33 H 1.089442 2.255098 3.296318 3.299767 2.292870 6 7 8 9 10 6 H 0.000000 7 H 1.798202 0.000000 8 C 3.356956 2.604503 0.000000 9 C 3.362842 2.618001 1.349209 0.000000 10 C 4.673233 3.769365 2.588172 1.478506 0.000000 11 O 5.025551 4.132868 3.627412 2.370814 1.217741 12 O 5.724640 4.802080 2.984154 2.362668 1.347680 13 C 7.013467 6.025052 4.412860 3.692128 2.365250 14 C 8.098932 7.139807 5.153111 4.739911 3.640656 15 H 8.116028 7.367766 5.182161 4.835776 3.911341 16 H 9.065874 8.071676 6.204225 5.707499 4.487156 17 H 8.167416 7.080944 5.017502 4.858134 3.944020 18 H 7.169725 6.363203 4.930823 3.994522 2.605488 19 H 7.223703 6.026495 4.754529 4.017546 2.650214 20 C 4.663220 3.749975 1.478591 2.589411 3.346965 21 O 5.197231 4.562542 2.366571 3.598244 4.439602 22 O 5.489558 4.216208 2.362456 3.029527 3.272668 23 C 6.812666 5.547204 3.691936 4.445594 4.557791 24 C 7.714730 6.230480 4.739225 5.215080 4.994050 25 H 8.713080 7.253161 5.706980 6.257203 6.032970 26 H 7.882351 6.402847 4.856335 5.064570 4.541155 27 H 7.482170 5.870569 4.835638 5.283270 5.142505 28 H 6.865078 5.657554 3.992512 4.973390 5.343198 29 H 7.299184 6.207919 4.019111 4.743722 4.772498 30 H 2.723283 2.721211 2.232559 3.291451 4.721901 31 H 3.460592 4.342935 3.274903 3.777907 5.037627 32 H 3.455654 4.341235 3.792760 3.268773 4.057073 33 H 2.727758 2.712859 3.282947 2.226077 2.787384 11 12 13 14 15 11 O 0.000000 12 O 2.263685 0.000000 13 C 2.667494 1.445728 0.000000 14 C 4.151468 2.389214 1.517019 0.000000 15 H 4.544292 2.650762 2.164586 1.094629 0.000000 16 H 4.780804 3.346805 2.151574 1.095483 1.776116 17 H 4.611735 2.653419 2.165605 1.094880 1.774523 18 H 2.561128 2.075438 1.094570 2.179194 2.529488 19 H 2.675095 2.075493 1.095156 2.180007 3.087637 20 C 4.493995 3.171940 4.482318 4.836480 4.887115 21 O 5.620881 4.134893 5.407106 5.514357 5.395590 22 O 4.301298 2.903801 3.942552 4.256299 4.582385 23 C 5.562448 3.900245 4.653269 4.532514 4.869114 24 C 5.771210 4.324792 4.685725 4.553275 5.176665 25 H 6.817639 5.261364 5.506943 5.132708 5.719285 26 H 5.208918 3.753446 3.830972 3.668836 4.427415 27 H 5.797313 4.736952 5.151571 5.285964 5.986183 28 H 6.369645 4.828497 5.696820 5.600249 5.866332 29 H 5.844452 3.875367 4.545775 4.117920 4.273348 30 H 5.614675 5.205886 6.641535 7.296668 7.223181 31 H 5.895858 5.425614 6.791326 7.348400 6.924637 32 H 4.447740 4.792170 5.887894 6.791666 6.432761 33 H 2.690570 4.056234 5.037122 6.341593 6.424739 16 17 18 19 20 16 H 0.000000 17 H 1.775971 0.000000 18 H 2.520139 3.087679 0.000000 19 H 2.522254 2.530045 1.766064 0.000000 20 C 5.900156 4.412031 5.245504 4.804812 0.000000 21 O 6.583142 5.016933 6.163499 5.833429 1.217204 22 O 5.228393 3.663138 4.873825 4.023144 1.346604 23 C 5.399097 3.657774 5.689281 4.697577 2.364317 24 C 5.191918 3.595789 5.772077 4.416041 3.638978 25 H 5.659528 4.084500 6.601113 5.254889 4.485846 26 H 4.206144 2.747980 4.915562 3.487472 3.942798 27 H 5.906187 4.426510 6.196997 4.714094 3.908607 28 H 6.479818 4.726097 6.709077 5.741436 2.601408 29 H 4.988576 3.217623 5.555176 4.792899 2.653170 30 H 8.369978 7.069287 7.125882 6.966825 2.790267 31 H 8.397833 7.419469 6.965463 7.451904 4.065833 32 H 7.683522 7.221616 5.664202 6.539240 5.058966 33 H 7.152548 6.703467 4.903839 5.258536 4.713134 21 22 23 24 25 21 O 0.000000 22 O 2.265186 0.000000 23 C 2.671438 1.445956 0.000000 24 C 4.153991 2.388868 1.516984 0.000000 25 H 4.784573 3.346601 2.151531 1.095463 0.000000 26 H 4.618688 2.650493 2.165534 1.094835 1.776246 27 H 4.540291 2.652573 2.164725 1.094659 1.776014 28 H 2.555104 2.076222 1.094551 2.179496 2.521802 29 H 2.690831 2.075053 1.095168 2.179793 2.520941 30 H 2.829146 3.925285 4.926926 6.141085 6.970539 31 H 3.930536 5.351456 6.368182 7.694460 8.515369 32 H 5.494264 5.985991 7.268059 8.285289 9.254607 33 H 5.620045 5.172523 6.613000 7.248400 8.325477 26 27 28 29 30 26 H 0.000000 27 H 1.774162 0.000000 28 H 3.087826 2.528762 0.000000 29 H 2.531009 3.087626 1.766317 0.000000 30 H 6.564455 6.092308 4.720388 5.314194 0.000000 31 H 7.868805 7.926477 6.413467 6.343112 2.652440 32 H 8.128665 8.471552 7.659606 7.282042 4.319579 33 H 7.027869 7.151576 7.087937 6.966158 4.325940 31 32 33 31 H 0.000000 32 H 2.686247 0.000000 33 H 4.326672 2.665127 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.533843 -0.928142 0.532852 2 6 0 3.209119 -0.769007 -0.843922 3 6 0 3.142121 0.525380 -1.167559 4 6 0 2.429170 1.246577 -0.007528 5 6 0 2.995858 0.412632 1.179131 6 1 0 4.082476 0.490600 1.279549 7 1 0 2.507151 0.624190 2.136307 8 6 0 0.974273 0.723852 0.033026 9 6 0 1.039404 -0.588505 0.339360 10 6 0 0.005052 -1.638626 0.454857 11 8 0 0.135791 -2.618567 1.165855 12 8 0 -1.066039 -1.422672 -0.334047 13 6 0 -2.114033 -2.415259 -0.252763 14 6 0 -3.180014 -2.035876 -1.263259 15 1 0 -2.768204 -2.016786 -2.277291 16 1 0 -3.995609 -2.766702 -1.235327 17 1 0 -3.595396 -1.047184 -1.042562 18 1 0 -1.683361 -3.400253 -0.458654 19 1 0 -2.503449 -2.433185 0.770662 20 6 0 -0.153493 1.615097 -0.313467 21 8 0 -0.053854 2.505000 -1.137925 22 8 0 -1.264614 1.377367 0.409193 23 6 0 -2.402207 2.215490 0.102238 24 6 0 -3.507720 1.856227 1.076923 25 1 0 -4.393477 2.468897 0.876651 26 1 0 -3.788042 0.802266 0.980757 27 1 0 -3.191551 2.034037 2.109734 28 1 0 -2.101666 3.264466 0.188060 29 1 0 -2.696761 2.040633 -0.937982 30 1 0 2.522615 2.332183 0.017932 31 1 0 3.456421 1.010960 -2.083928 32 1 0 3.594962 -1.591954 -1.434644 33 1 0 2.715386 -1.860245 1.066809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6028167 0.3942612 0.2807872 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9813113638 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 -0.000077 -0.000106 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -805.870879183 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000021561 0.000079293 0.000015112 2 6 -0.000045663 -0.000009241 -0.000015516 3 6 0.000066674 -0.000041828 -0.000078412 4 6 -0.000068449 0.000038573 0.000021149 5 6 0.000030919 -0.000020935 0.000022374 6 1 -0.000005217 -0.000003218 0.000002559 7 1 -0.000009017 0.000001164 -0.000004236 8 6 -0.000008736 0.000064857 0.000059763 9 6 -0.000015745 -0.000020869 0.000034589 10 6 -0.000002792 0.000075181 -0.000072245 11 8 0.000067630 -0.000052745 0.000055486 12 8 -0.000018891 -0.000025229 0.000013291 13 6 -0.000009649 -0.000031317 -0.000023451 14 6 0.000010342 0.000012333 0.000001021 15 1 0.000001679 -0.000005390 0.000006058 16 1 0.000006227 0.000011825 -0.000005882 17 1 0.000003209 -0.000008825 -0.000000358 18 1 -0.000022764 -0.000025163 -0.000006261 19 1 -0.000013870 0.000002109 0.000008323 20 6 0.000026954 -0.000035442 0.000055857 21 8 -0.000053533 0.000003381 -0.000065424 22 8 0.000058183 -0.000000134 0.000023964 23 6 -0.000008210 -0.000018455 -0.000038735 24 6 0.000011579 -0.000027934 -0.000003269 25 1 0.000001665 -0.000003162 -0.000008527 26 1 0.000002548 -0.000001802 -0.000006335 27 1 0.000000964 0.000011213 0.000002907 28 1 0.000006141 0.000006101 0.000003986 29 1 0.000001376 0.000011134 0.000009586 30 1 -0.000011136 0.000021044 -0.000007487 31 1 -0.000004102 -0.000023473 0.000008945 32 1 0.000004456 0.000024257 -0.000002890 33 1 -0.000024333 -0.000007305 -0.000005939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079293 RMS 0.000029903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099436 RMS 0.000020539 Search for a local minimum. Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.80D-07 DEPred=-8.36D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.56D-02 DXMaxT set to 8.68D-01 ITU= 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00250 0.00421 0.00525 0.00594 0.00724 Eigenvalues --- 0.00926 0.01033 0.01165 0.01553 0.01671 Eigenvalues --- 0.01842 0.02394 0.02453 0.02476 0.02722 Eigenvalues --- 0.03885 0.04175 0.04736 0.05326 0.05344 Eigenvalues --- 0.05519 0.05623 0.05629 0.05645 0.05658 Eigenvalues --- 0.05736 0.05770 0.06283 0.06450 0.06498 Eigenvalues --- 0.06634 0.07031 0.08678 0.09759 0.11288 Eigenvalues --- 0.11368 0.12024 0.13016 0.13607 0.13661 Eigenvalues --- 0.15788 0.15906 0.15985 0.15997 0.16000 Eigenvalues --- 0.16011 0.16028 0.16247 0.17465 0.20616 Eigenvalues --- 0.20704 0.21188 0.21771 0.22205 0.22557 Eigenvalues --- 0.23629 0.24899 0.24967 0.25045 0.25354 Eigenvalues --- 0.25952 0.27687 0.28175 0.28612 0.30242 Eigenvalues --- 0.30680 0.31361 0.32939 0.33888 0.34089 Eigenvalues --- 0.34530 0.34640 0.34658 0.34668 0.34700 Eigenvalues --- 0.34720 0.34730 0.34827 0.34869 0.34960 Eigenvalues --- 0.35052 0.35618 0.35753 0.35837 0.38912 Eigenvalues --- 0.39811 0.41987 0.50101 0.54094 0.56486 Eigenvalues --- 0.60329 0.89102 0.92232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.45588016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01297 0.11787 -0.11579 -0.01234 -0.00271 Iteration 1 RMS(Cart)= 0.00276679 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91338 -0.00003 0.00003 0.00004 0.00007 2.91345 R2 2.94507 0.00000 -0.00002 -0.00005 -0.00007 2.94500 R3 2.91908 0.00004 -0.00006 -0.00005 -0.00010 2.91898 R4 2.05875 0.00002 -0.00001 0.00004 0.00003 2.05878 R5 2.52451 0.00003 -0.00002 0.00001 -0.00001 2.52450 R6 2.04848 -0.00001 0.00000 -0.00001 -0.00001 2.04847 R7 2.91171 -0.00007 0.00007 -0.00025 -0.00017 2.91154 R8 2.04781 0.00001 -0.00001 0.00001 0.00001 2.04782 R9 2.94261 -0.00003 0.00006 -0.00006 0.00000 2.94261 R10 2.92243 -0.00001 -0.00005 -0.00024 -0.00028 2.92215 R11 2.05965 -0.00001 0.00000 -0.00003 -0.00002 2.05962 R12 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06740 R13 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 R14 2.54964 0.00001 0.00000 -0.00002 -0.00002 2.54962 R15 2.79413 0.00008 -0.00004 0.00014 0.00010 2.79424 R16 2.79397 0.00002 -0.00002 -0.00001 -0.00002 2.79395 R17 2.30120 -0.00010 0.00003 -0.00009 -0.00006 2.30114 R18 2.54675 0.00005 -0.00002 0.00007 0.00005 2.54680 R19 2.73203 0.00005 -0.00002 0.00010 0.00008 2.73211 R20 2.86675 -0.00001 0.00001 -0.00002 -0.00001 2.86674 R21 2.06844 0.00001 0.00000 0.00006 0.00006 2.06850 R22 2.06954 -0.00001 -0.00001 -0.00005 -0.00006 2.06949 R23 2.06855 0.00001 0.00000 0.00002 0.00001 2.06856 R24 2.07016 -0.00001 0.00000 -0.00002 -0.00002 2.07015 R25 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 R26 2.30018 -0.00008 0.00002 -0.00010 -0.00008 2.30010 R27 2.54471 0.00002 -0.00001 0.00004 0.00004 2.54475 R28 2.73246 0.00004 -0.00001 0.00007 0.00005 2.73251 R29 2.86668 0.00002 -0.00001 0.00007 0.00006 2.86675 R30 2.06840 0.00001 0.00001 0.00004 0.00004 2.06844 R31 2.06957 0.00000 -0.00001 -0.00002 -0.00003 2.06954 R32 2.07013 0.00001 0.00000 0.00002 0.00001 2.07014 R33 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R34 2.06861 0.00001 0.00000 0.00001 0.00000 2.06861 A1 1.72306 0.00000 -0.00004 -0.00007 -0.00012 1.72294 A2 1.86418 -0.00002 0.00005 -0.00013 -0.00008 1.86410 A3 2.04094 0.00000 -0.00003 -0.00005 -0.00008 2.04086 A4 1.72095 0.00000 0.00001 0.00008 0.00009 1.72104 A5 2.07535 0.00001 -0.00002 0.00012 0.00010 2.07545 A6 1.99404 0.00001 0.00004 0.00005 0.00009 1.99413 A7 1.86961 -0.00001 0.00000 -0.00005 -0.00005 1.86956 A8 2.17025 0.00001 -0.00002 -0.00003 -0.00005 2.17020 A9 2.24133 0.00001 0.00001 0.00007 0.00008 2.24141 A10 1.86955 0.00001 0.00001 0.00001 0.00002 1.86957 A11 2.24526 -0.00001 0.00002 0.00003 0.00006 2.24532 A12 2.16653 0.00000 -0.00002 -0.00003 -0.00005 2.16648 A13 1.72609 0.00001 -0.00001 0.00016 0.00016 1.72625 A14 1.87218 -0.00002 0.00002 -0.00026 -0.00024 1.87194 A15 2.03100 0.00000 -0.00001 0.00003 0.00002 2.03101 A16 1.71264 0.00002 -0.00005 0.00019 0.00014 1.71277 A17 2.00063 0.00000 -0.00001 0.00019 0.00017 2.00080 A18 1.60764 0.00000 0.00001 -0.00004 -0.00003 1.60761 A19 1.97558 0.00000 0.00001 0.00004 0.00004 1.97563 A20 1.97825 0.00000 -0.00001 -0.00002 -0.00003 1.97822 A21 1.97495 0.00000 0.00001 -0.00003 -0.00002 1.97493 A22 1.98245 0.00000 -0.00001 -0.00001 -0.00002 1.98243 A23 1.92748 0.00000 0.00000 0.00005 0.00005 1.92753 A24 1.86431 0.00000 -0.00001 -0.00006 -0.00006 1.86424 A25 2.10328 0.00000 -0.00001 0.00023 0.00022 2.10350 A26 2.31356 0.00000 0.00001 -0.00019 -0.00018 2.31338 A27 1.86399 -0.00001 0.00003 0.00004 0.00007 1.86405 A28 2.10700 0.00002 -0.00003 0.00025 0.00023 2.10722 A29 2.31152 -0.00001 0.00000 -0.00030 -0.00030 2.31122 A30 2.14368 0.00000 0.00002 0.00012 0.00014 2.14382 A31 1.97847 0.00005 -0.00003 0.00005 0.00001 1.97848 A32 2.16044 -0.00004 0.00001 -0.00017 -0.00015 2.16028 A33 2.01883 0.00006 -0.00006 0.00016 0.00011 2.01893 A34 1.87572 -0.00003 0.00003 -0.00012 -0.00010 1.87562 A35 1.89868 0.00003 -0.00007 0.00021 0.00014 1.89883 A36 1.89815 0.00001 0.00001 0.00008 0.00009 1.89824 A37 1.95652 -0.00001 -0.00002 -0.00014 -0.00016 1.95636 A38 1.95704 0.00001 0.00003 0.00006 0.00009 1.95713 A39 1.87649 -0.00001 0.00001 -0.00007 -0.00006 1.87643 A40 1.93592 0.00001 -0.00001 0.00002 0.00001 1.93593 A41 1.91700 -0.00002 0.00002 -0.00008 -0.00005 1.91695 A42 1.93708 0.00001 -0.00001 0.00006 0.00004 1.93712 A43 1.89162 0.00001 -0.00001 0.00001 0.00000 1.89162 A44 1.88989 -0.00001 0.00000 0.00001 0.00001 1.88990 A45 1.89107 0.00000 0.00000 -0.00002 -0.00001 1.89106 A46 2.13764 0.00000 0.00002 0.00011 0.00012 2.13777 A47 1.97924 0.00006 -0.00005 0.00005 0.00000 1.97924 A48 2.16531 -0.00006 0.00003 -0.00017 -0.00014 2.16518 A49 2.01851 0.00004 -0.00004 0.00010 0.00006 2.01858 A50 1.87515 0.00004 -0.00003 0.00014 0.00011 1.87526 A51 1.89951 -0.00002 0.00000 -0.00008 -0.00008 1.89943 A52 1.89725 -0.00002 0.00004 -0.00004 0.00000 1.89725 A53 1.95702 -0.00001 -0.00002 -0.00006 -0.00008 1.95694 A54 1.95677 0.00000 0.00001 0.00007 0.00008 1.95685 A55 1.87689 0.00000 0.00000 -0.00004 -0.00003 1.87686 A56 1.91700 0.00001 -0.00001 0.00011 0.00009 1.91710 A57 1.93707 0.00001 -0.00002 0.00000 -0.00002 1.93706 A58 1.93613 -0.00002 0.00003 -0.00005 -0.00003 1.93610 A59 1.89159 -0.00001 0.00000 -0.00001 -0.00001 1.89158 A60 1.89144 0.00000 0.00000 0.00000 0.00000 1.89145 A61 1.88935 0.00000 0.00000 -0.00004 -0.00004 1.88931 A62 3.75709 0.00001 -0.00002 0.00019 0.00018 3.75726 A63 4.03742 0.00001 -0.00006 0.00024 0.00018 4.03760 D1 -0.63070 0.00000 -0.00021 -0.00038 -0.00058 -0.63128 D2 2.57375 0.00000 -0.00006 -0.00027 -0.00033 2.57342 D3 1.14601 0.00000 -0.00020 -0.00035 -0.00054 1.14546 D4 -1.93273 0.00000 -0.00005 -0.00025 -0.00029 -1.93302 D5 -2.87865 -0.00001 -0.00013 -0.00044 -0.00057 -2.87922 D6 0.32580 -0.00001 0.00002 -0.00034 -0.00032 0.32549 D7 0.94070 -0.00001 0.00008 0.00007 0.00015 0.94085 D8 -1.09004 -0.00001 0.00007 0.00010 0.00018 -1.08986 D9 2.98052 -0.00001 0.00007 0.00003 0.00010 2.98062 D10 -0.95490 0.00001 0.00004 0.00020 0.00024 -0.95466 D11 -2.98564 0.00001 0.00003 0.00024 0.00027 -2.98538 D12 1.08491 0.00002 0.00003 0.00016 0.00019 1.08510 D13 -3.11777 0.00000 0.00000 0.00001 0.00001 -3.11776 D14 1.13467 0.00000 -0.00001 0.00005 0.00004 1.13471 D15 -1.07795 0.00000 -0.00001 -0.00003 -0.00004 -1.07800 D16 -1.16044 -0.00001 -0.00010 -0.00001 -0.00011 -1.16055 D17 1.94625 -0.00001 -0.00016 -0.00021 -0.00037 1.94588 D18 0.61780 -0.00001 -0.00013 -0.00009 -0.00023 0.61757 D19 -2.55870 -0.00001 -0.00019 -0.00029 -0.00048 -2.55918 D20 2.83760 0.00000 -0.00014 0.00013 0.00000 2.83760 D21 -0.33890 0.00000 -0.00019 -0.00006 -0.00026 -0.33915 D22 0.00574 0.00001 0.00023 0.00047 0.00070 0.00644 D23 -3.07196 0.00000 -0.00002 0.00029 0.00028 -3.07169 D24 3.08109 0.00002 0.00007 0.00036 0.00042 3.08151 D25 0.00339 0.00000 -0.00018 0.00018 0.00000 0.00339 D26 0.62213 -0.00001 -0.00019 -0.00037 -0.00056 0.62157 D27 -1.14850 -0.00003 -0.00013 -0.00057 -0.00070 -1.14921 D28 2.86789 -0.00002 -0.00012 -0.00062 -0.00074 2.86715 D29 -2.57975 0.00000 0.00005 -0.00020 -0.00016 -2.57991 D30 1.93281 -0.00002 0.00010 -0.00040 -0.00030 1.93250 D31 -0.33398 -0.00001 0.00011 -0.00045 -0.00034 -0.33432 D32 -0.93859 0.00001 0.00004 0.00010 0.00014 -0.93846 D33 1.09269 0.00000 0.00005 0.00011 0.00017 1.09286 D34 -2.97480 0.00001 0.00005 0.00014 0.00020 -2.97460 D35 0.96413 0.00000 0.00005 -0.00010 -0.00005 0.96407 D36 2.99541 -0.00001 0.00006 -0.00008 -0.00002 2.99539 D37 -1.07208 0.00000 0.00006 -0.00005 0.00001 -1.07207 D38 1.12691 0.00002 -0.00016 0.00022 0.00007 1.12697 D39 -1.95442 0.00002 -0.00011 0.00050 0.00039 -1.95403 D40 -0.65342 0.00000 -0.00014 0.00004 -0.00010 -0.65352 D41 2.54843 0.00000 -0.00009 0.00031 0.00023 2.54866 D42 -2.87245 0.00000 -0.00017 0.00019 0.00002 -2.87243 D43 0.32941 0.00000 -0.00012 0.00046 0.00034 0.32975 D44 0.02167 0.00000 0.00018 0.00002 0.00020 0.02187 D45 -3.07926 0.00000 0.00024 0.00024 0.00048 -3.07877 D46 3.09276 0.00001 0.00012 -0.00028 -0.00015 3.09261 D47 -0.00817 0.00000 0.00019 -0.00006 0.00012 -0.00804 D48 0.56332 0.00001 0.00001 0.00233 0.00234 0.56566 D49 -2.53224 0.00002 -0.00007 0.00261 0.00255 -2.52969 D50 -2.49993 0.00000 0.00008 0.00267 0.00275 -2.49718 D51 0.68770 0.00002 0.00000 0.00296 0.00296 0.69066 D52 0.50890 -0.00001 -0.00038 -0.00102 -0.00140 0.50749 D53 -2.59669 0.00000 -0.00031 -0.00107 -0.00138 -2.59807 D54 -2.67799 -0.00001 -0.00045 -0.00127 -0.00172 -2.67971 D55 0.49961 0.00001 -0.00038 -0.00132 -0.00170 0.49791 D56 -3.13366 -0.00001 -0.00002 0.00030 0.00028 -3.13338 D57 0.04433 0.00001 0.00006 0.00024 0.00030 0.04463 D58 -3.08635 -0.00001 -0.00059 -0.00338 -0.00397 -3.09032 D59 -0.96439 -0.00002 -0.00064 -0.00350 -0.00414 -0.96852 D60 1.07455 -0.00001 -0.00065 -0.00342 -0.00408 1.07048 D61 1.04918 0.00001 -0.00022 -0.00005 -0.00027 1.04890 D62 3.13987 0.00001 -0.00022 -0.00008 -0.00030 3.13957 D63 -1.05256 0.00000 -0.00021 -0.00011 -0.00032 -1.05288 D64 -1.03622 0.00000 -0.00015 -0.00015 -0.00030 -1.03652 D65 1.05447 -0.00001 -0.00015 -0.00017 -0.00032 1.05415 D66 -3.13796 -0.00001 -0.00013 -0.00021 -0.00034 -3.13831 D67 3.13423 0.00001 -0.00017 0.00000 -0.00017 3.13406 D68 -1.05826 0.00000 -0.00017 -0.00002 -0.00020 -1.05846 D69 1.03249 0.00000 -0.00016 -0.00006 -0.00022 1.03227 D70 -3.13340 -0.00001 0.00003 0.00016 0.00019 -3.13321 D71 0.05507 0.00001 -0.00005 0.00045 0.00040 0.05547 D72 -3.07680 0.00000 -0.00040 -0.00154 -0.00194 -3.07874 D73 -0.95409 0.00001 -0.00045 -0.00157 -0.00202 -0.95611 D74 1.08529 -0.00002 -0.00042 -0.00168 -0.00210 1.08319 D75 -3.13877 0.00000 0.00005 0.00023 0.00027 -3.13850 D76 -1.04738 0.00000 0.00003 0.00028 0.00031 -1.04707 D77 1.05380 0.00000 0.00004 0.00019 0.00023 1.05403 D78 1.05806 0.00000 0.00008 0.00027 0.00035 1.05841 D79 -3.13374 0.00000 0.00007 0.00032 0.00039 -3.13335 D80 -1.03255 0.00000 0.00008 0.00023 0.00031 -1.03224 D81 -1.05535 0.00000 0.00008 0.00031 0.00039 -1.05496 D82 1.03604 0.00000 0.00007 0.00036 0.00043 1.03647 D83 3.13723 0.00000 0.00008 0.00027 0.00035 3.13758 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014676 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-3.037600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047914 0.041217 -0.008154 2 6 0 0.092127 -0.045888 1.524732 3 6 0 1.388611 -0.226474 1.791510 4 6 0 2.130115 -0.252645 0.441212 5 6 0 1.275744 0.800952 -0.323470 6 1 0 1.318196 1.797446 0.126069 7 1 0 1.501063 0.854368 -1.394063 8 6 0 1.654963 -1.512811 -0.318630 9 6 0 0.340518 -1.343606 -0.571498 10 6 0 -0.675511 -2.217250 -1.196296 11 8 0 -1.661716 -1.782366 -1.762950 12 8 0 -0.421822 -3.531137 -1.036101 13 6 0 -1.379554 -4.431931 -1.637408 14 6 0 -0.958523 -5.845955 -1.284411 15 1 0 -0.946489 -5.990862 -0.199474 16 1 0 -1.662146 -6.563182 -1.720946 17 1 0 0.041909 -6.065415 -1.671376 18 1 0 -2.377076 -4.192053 -1.255877 19 1 0 -1.391090 -4.262760 -2.719327 20 6 0 2.582876 -2.638382 -0.560410 21 8 0 3.469162 -2.934079 0.219682 22 8 0 2.381845 -3.253011 -1.741602 23 6 0 3.256767 -4.369233 -2.023431 24 6 0 2.932262 -4.859635 -3.421838 25 1 0 3.573363 -5.710951 -3.675423 26 1 0 1.887980 -5.180877 -3.492200 27 1 0 3.098609 -4.070055 -4.161551 28 1 0 4.295346 -4.035306 -1.934343 29 1 0 3.093053 -5.143617 -1.266539 30 1 0 3.212011 -0.126767 0.480547 31 1 0 1.865685 -0.391285 2.750442 32 1 0 -0.741679 -0.025558 2.217132 33 1 0 -0.986609 0.435037 -0.396327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541732 0.000000 3 C 2.318201 1.335909 0.000000 4 C 2.243234 2.317360 1.540720 0.000000 5 C 1.558426 2.352432 2.354035 1.557163 0.000000 6 H 2.229038 2.618661 2.622004 2.227420 1.094023 7 H 2.231880 3.363766 3.365819 2.233701 1.095351 8 C 2.326196 2.827065 2.485617 1.546333 2.344639 9 C 1.544659 2.477892 2.816077 2.327753 2.352721 10 C 2.627972 3.564838 4.141349 3.796399 3.698482 11 O 3.001520 4.110982 4.935533 4.645036 4.168250 12 O 3.736067 4.355338 4.711035 4.409461 4.707077 13 C 4.943358 5.603779 6.091476 5.839937 6.013328 14 C 6.092358 6.529618 6.822674 6.618351 7.077904 15 H 6.101641 6.276489 6.530304 6.542408 7.147198 16 H 7.011240 7.489126 7.861191 7.673268 8.050752 17 H 6.329718 6.815594 6.920868 6.527781 7.105364 18 H 4.990229 5.569509 6.260414 6.222043 6.256403 19 H 5.261065 6.163925 6.660780 6.202331 6.204298 20 C 3.795563 4.156041 3.574227 2.626782 3.686972 21 O 4.612388 4.631324 3.759050 3.005363 4.365382 22 O 4.445280 5.118337 4.757028 3.718903 4.434995 23 C 5.868077 6.426174 5.933484 4.928499 5.791817 24 C 6.674806 7.463717 7.143391 6.065554 6.662296 25 H 7.723338 8.441182 8.046116 6.987328 7.675906 26 H 6.569363 7.400189 7.260377 6.310137 6.796909 27 H 6.637309 7.587270 7.289454 6.057724 6.463778 28 H 6.260364 6.748904 6.069456 4.963871 5.924721 29 H 6.191261 6.540916 6.036147 5.269276 6.287281 30 H 3.300631 3.290979 2.247967 1.089905 2.292649 31 H 3.385081 2.183386 1.083657 2.328452 3.349387 32 H 2.331881 1.084004 2.181664 3.384178 3.347801 33 H 1.089459 2.255089 3.296346 3.299750 2.292911 6 7 8 9 10 6 H 0.000000 7 H 1.798232 0.000000 8 C 3.356928 2.604568 0.000000 9 C 3.362835 2.618122 1.349199 0.000000 10 C 4.673468 3.769804 2.587980 1.478493 0.000000 11 O 5.026263 4.134200 3.627545 2.370867 1.217712 12 O 5.724692 4.801903 2.983528 2.362691 1.347709 13 C 7.013761 6.025124 4.412339 3.692230 2.365390 14 C 8.099041 7.138340 5.151619 4.739926 3.640790 15 H 8.117420 7.367138 5.180221 4.836505 3.912445 16 H 9.066090 8.070488 6.202898 5.707527 4.487296 17 H 8.166045 7.077388 5.015782 4.857405 3.943192 18 H 7.172092 6.365957 4.930934 3.995916 2.607435 19 H 7.222368 6.025435 4.754367 4.016603 2.648733 20 C 4.663394 3.750280 1.478646 2.589352 3.346460 21 O 5.198341 4.563980 2.366665 3.597776 4.438148 22 O 5.488776 4.215106 2.362521 3.030180 3.273772 23 C 6.812220 5.546585 3.692056 4.446014 4.558289 24 C 7.714245 6.229769 4.739475 5.215749 4.995124 25 H 8.712815 7.252754 5.707250 6.257743 6.033652 26 H 7.881213 6.401255 4.855982 5.064563 4.541558 27 H 7.482053 5.870356 4.836492 5.284796 5.144862 28 H 6.865109 5.657635 3.993137 4.974261 5.344106 29 H 7.298481 6.206973 4.018630 4.743376 4.771858 30 H 2.723011 2.721054 2.232532 3.291348 4.721732 31 H 3.460870 4.342986 3.274359 3.777345 5.036722 32 H 3.455282 4.341070 3.792875 3.268770 4.057016 33 H 2.727852 2.712900 3.282994 2.226100 2.787716 11 12 13 14 15 11 O 0.000000 12 O 2.263592 0.000000 13 C 2.667503 1.445770 0.000000 14 C 4.151654 2.389160 1.517016 0.000000 15 H 4.546146 2.650560 2.164593 1.094637 0.000000 16 H 4.781000 3.346746 2.151526 1.095474 1.776117 17 H 4.610340 2.653523 2.165636 1.094883 1.774537 18 H 2.564265 2.075604 1.094604 2.179105 2.529482 19 H 2.672125 2.075572 1.095126 2.180047 3.087663 20 C 4.493933 3.170411 4.480803 4.832619 4.881169 21 O 5.619892 4.131976 5.403924 5.508694 5.386798 22 O 4.302748 2.904416 3.943201 4.253285 4.577313 23 C 5.563381 3.899903 4.652786 4.527198 4.860438 24 C 5.772879 4.325105 4.686031 4.547486 5.167980 25 H 6.818899 5.261094 5.506431 5.125735 5.708733 26 H 5.209657 3.753565 3.831182 3.663228 4.419540 27 H 5.800646 4.738386 5.153271 5.281295 5.979161 28 H 6.371162 4.828323 5.696488 5.594998 5.857542 29 H 5.843994 3.873957 4.544035 4.112039 4.263138 30 H 5.614936 5.205257 6.640982 7.295035 7.221022 31 H 5.894776 5.424875 6.790554 7.349123 6.925720 32 H 4.446785 4.793216 5.889014 6.795942 6.439470 33 H 2.690782 4.056949 5.038062 6.343527 6.429039 16 17 18 19 20 16 H 0.000000 17 H 1.775959 0.000000 18 H 2.519855 3.087655 0.000000 19 H 2.522335 2.530069 1.766028 0.000000 20 C 5.896703 4.408550 5.243920 4.805406 0.000000 21 O 6.577747 5.012727 6.159406 5.833114 1.217162 22 O 5.226042 3.659214 4.874942 4.026236 1.346624 23 C 5.394498 3.651889 5.688649 4.700870 2.364403 24 C 5.186877 3.587781 5.772879 4.420538 3.639203 25 H 5.653037 4.075907 6.600681 5.259008 4.486095 26 H 4.201369 2.739669 4.916261 3.491786 3.942405 27 H 5.902289 4.418806 6.200077 4.719591 3.909460 28 H 6.475137 4.720405 6.708659 5.744866 2.602238 29 H 4.983329 3.212956 5.552288 4.795210 2.652376 30 H 8.368478 7.067380 7.125982 6.966647 2.790630 31 H 8.398287 7.421212 6.964011 7.450723 4.065163 32 H 7.687408 7.225951 5.665332 6.537908 5.059077 33 H 7.154442 6.703691 4.907361 5.256352 4.713179 21 22 23 24 25 21 O 0.000000 22 O 2.265086 0.000000 23 C 2.671392 1.445984 0.000000 24 C 4.154118 2.389015 1.517016 0.000000 25 H 4.784739 3.346767 2.151631 1.095470 0.000000 26 H 4.618042 2.650503 2.165555 1.094840 1.776251 27 H 4.541251 2.652822 2.164735 1.094661 1.776022 28 H 2.556386 2.076204 1.094573 2.179485 2.521984 29 H 2.689307 2.075065 1.095152 2.179866 2.520970 30 H 2.831109 3.924350 4.926503 6.140595 6.970350 31 H 3.929591 5.351108 6.367813 7.694204 8.515090 32 H 5.493676 5.987021 7.268938 8.286382 9.255565 33 H 5.619992 5.172808 6.613223 7.248781 8.325803 26 27 28 29 30 26 H 0.000000 27 H 1.774142 0.000000 28 H 3.087825 2.528605 0.000000 29 H 2.531237 3.087663 1.766302 0.000000 30 H 6.563521 6.091917 4.720380 5.313685 0.000000 31 H 7.868372 7.926481 6.413217 6.342493 2.652355 32 H 8.129508 8.473096 7.660577 7.282558 4.319449 33 H 7.027531 7.152746 7.088619 6.965794 4.325846 31 32 33 31 H 0.000000 32 H 2.686359 0.000000 33 H 4.326725 2.665015 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.534881 -0.926758 0.533298 2 6 0 3.210614 -0.766796 -0.843196 3 6 0 3.141911 0.527471 -1.166935 4 6 0 2.428319 1.247850 -0.006910 5 6 0 2.995498 0.414338 1.179817 6 1 0 4.082009 0.493345 1.280504 7 1 0 2.506305 0.625340 2.136876 8 6 0 0.974012 0.723883 0.033036 9 6 0 1.040284 -0.588471 0.339097 10 6 0 0.006643 -1.639403 0.453413 11 8 0 0.138101 -2.620347 1.162843 12 8 0 -1.064890 -1.422977 -0.334810 13 6 0 -2.112492 -2.416114 -0.254440 14 6 0 -3.181555 -2.032605 -1.260104 15 1 0 -2.772748 -2.008925 -2.275262 16 1 0 -3.996810 -2.763828 -1.232963 17 1 0 -3.596629 -1.045039 -1.033841 18 1 0 -1.682448 -3.400240 -0.465906 19 1 0 -2.498737 -2.438522 0.770066 20 6 0 -0.154646 1.613884 -0.313985 21 8 0 -0.056496 2.502296 -1.140166 22 8 0 -1.264831 1.377067 0.410447 23 6 0 -2.403345 2.213797 0.102977 24 6 0 -3.508568 1.854105 1.077884 25 1 0 -4.395071 2.465521 0.877044 26 1 0 -3.787612 0.799715 0.982640 27 1 0 -3.192677 2.033172 2.110565 28 1 0 -2.103848 3.263143 0.188205 29 1 0 -2.697641 2.038070 -0.937152 30 1 0 2.520984 2.333503 0.018835 31 1 0 3.455722 1.013473 -2.083252 32 1 0 3.597691 -1.589308 -1.433712 33 1 0 2.717098 -1.858818 1.067133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032075 0.3941939 0.2808047 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1255.0269523397 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 -0.000079 -0.000222 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870879354 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000009582 0.000100281 0.000054668 2 6 -0.000059857 -0.000052068 -0.000014735 3 6 0.000057679 0.000044703 -0.000017450 4 6 -0.000014014 0.000049265 0.000017541 5 6 0.000024371 -0.000046297 0.000003459 6 1 -0.000004179 -0.000002366 0.000002193 7 1 -0.000002809 0.000004959 -0.000000173 8 6 -0.000026637 0.000019751 0.000000307 9 6 -0.000014591 -0.000054364 -0.000020977 10 6 -0.000011263 0.000050181 -0.000046204 11 8 0.000028347 -0.000017291 0.000030797 12 8 -0.000006945 -0.000039116 0.000006590 13 6 0.000006638 -0.000012707 -0.000011877 14 6 0.000006706 0.000004750 0.000006788 15 1 0.000001286 -0.000005845 0.000001398 16 1 0.000003185 0.000003644 -0.000005908 17 1 -0.000002545 -0.000001939 0.000000229 18 1 -0.000004233 -0.000005543 0.000000795 19 1 -0.000005587 0.000000793 0.000001470 20 6 0.000039570 -0.000058953 0.000004095 21 8 -0.000031896 0.000019248 -0.000014068 22 8 0.000012113 0.000002270 0.000009115 23 6 0.000013805 -0.000005366 -0.000026551 24 6 -0.000001049 -0.000005781 0.000007250 25 1 0.000003984 0.000005060 0.000001635 26 1 0.000006250 -0.000002834 -0.000005494 27 1 -0.000000336 0.000009636 0.000000683 28 1 0.000000597 -0.000000711 0.000005428 29 1 -0.000003879 0.000004995 0.000006896 30 1 0.000006267 0.000006780 0.000001301 31 1 -0.000007890 -0.000016299 0.000007164 32 1 0.000007184 0.000012337 0.000002567 33 1 -0.000010689 -0.000011172 -0.000008933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100281 RMS 0.000023365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064640 RMS 0.000012241 Search for a local minimum. Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.71D-07 DEPred=-3.04D-07 R= 5.63D-01 Trust test= 5.63D-01 RLast= 1.04D-02 DXMaxT set to 8.68D-01 ITU= 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00200 0.00412 0.00519 0.00593 0.00803 Eigenvalues --- 0.00930 0.01032 0.01175 0.01524 0.01677 Eigenvalues --- 0.01856 0.02434 0.02462 0.02475 0.02940 Eigenvalues --- 0.03897 0.04347 0.04743 0.05325 0.05347 Eigenvalues --- 0.05528 0.05620 0.05629 0.05648 0.05662 Eigenvalues --- 0.05738 0.05770 0.06298 0.06412 0.06514 Eigenvalues --- 0.06638 0.07041 0.08798 0.09712 0.11297 Eigenvalues --- 0.11352 0.12094 0.13050 0.13612 0.13639 Eigenvalues --- 0.15810 0.15932 0.15986 0.15998 0.16006 Eigenvalues --- 0.16011 0.16071 0.16209 0.17522 0.20556 Eigenvalues --- 0.20891 0.21536 0.21854 0.22248 0.22497 Eigenvalues --- 0.23733 0.24870 0.25000 0.25048 0.25352 Eigenvalues --- 0.26959 0.27725 0.28329 0.28630 0.30202 Eigenvalues --- 0.30762 0.31270 0.33001 0.33416 0.34090 Eigenvalues --- 0.34534 0.34639 0.34657 0.34663 0.34696 Eigenvalues --- 0.34717 0.34751 0.34821 0.34849 0.34929 Eigenvalues --- 0.35044 0.35603 0.35746 0.35826 0.38285 Eigenvalues --- 0.39673 0.41932 0.50143 0.54306 0.56563 Eigenvalues --- 0.59902 0.89090 0.91192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.20493928D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20661 -0.15135 -0.16009 0.08604 0.01879 Iteration 1 RMS(Cart)= 0.00180259 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91345 -0.00001 0.00002 0.00001 0.00003 2.91348 R2 2.94500 0.00001 0.00003 -0.00005 -0.00002 2.94498 R3 2.91898 0.00006 -0.00001 0.00019 0.00018 2.91916 R4 2.05878 0.00001 0.00001 0.00001 0.00002 2.05880 R5 2.52450 0.00004 0.00000 0.00004 0.00005 2.52455 R6 2.04847 -0.00001 0.00000 -0.00002 -0.00002 2.04845 R7 2.91154 -0.00002 -0.00006 0.00001 -0.00005 2.91149 R8 2.04782 0.00001 0.00000 0.00001 0.00001 2.04783 R9 2.94261 -0.00002 -0.00004 -0.00005 -0.00009 2.94252 R10 2.92215 0.00004 0.00000 0.00013 0.00013 2.92228 R11 2.05962 0.00001 0.00000 0.00004 0.00003 2.05965 R12 2.06740 0.00000 0.00000 -0.00001 -0.00001 2.06739 R13 2.06991 0.00000 0.00000 0.00000 0.00001 2.06992 R14 2.54962 0.00002 -0.00001 0.00001 0.00000 2.54962 R15 2.79424 0.00005 0.00005 0.00010 0.00015 2.79439 R16 2.79395 0.00001 0.00000 -0.00002 -0.00002 2.79393 R17 2.30114 -0.00004 -0.00003 -0.00001 -0.00004 2.30110 R18 2.54680 0.00004 0.00002 0.00006 0.00008 2.54688 R19 2.73211 0.00001 0.00003 -0.00002 0.00001 2.73212 R20 2.86674 0.00000 -0.00001 0.00000 -0.00001 2.86674 R21 2.06850 0.00000 0.00001 0.00002 0.00003 2.06853 R22 2.06949 0.00000 -0.00001 -0.00002 -0.00003 2.06946 R23 2.06856 0.00000 0.00001 0.00000 0.00001 2.06857 R24 2.07015 0.00000 -0.00001 0.00000 -0.00001 2.07014 R25 2.06903 0.00000 0.00000 -0.00002 -0.00002 2.06901 R26 2.30010 -0.00004 -0.00003 -0.00002 -0.00005 2.30006 R27 2.54475 0.00000 0.00001 -0.00001 0.00000 2.54475 R28 2.73251 0.00001 0.00002 0.00000 0.00002 2.73253 R29 2.86675 0.00000 0.00002 -0.00003 -0.00001 2.86674 R30 2.06844 0.00000 0.00001 0.00000 0.00001 2.06845 R31 2.06954 0.00000 0.00000 0.00000 -0.00001 2.06953 R32 2.07014 0.00000 0.00001 -0.00001 -0.00001 2.07013 R33 2.06895 0.00000 0.00000 -0.00001 0.00000 2.06894 R34 2.06861 0.00001 0.00000 0.00001 0.00001 2.06862 A1 1.72294 0.00000 0.00002 0.00004 0.00006 1.72301 A2 1.86410 0.00000 -0.00005 0.00000 -0.00005 1.86405 A3 2.04086 0.00000 -0.00002 0.00005 0.00004 2.04089 A4 1.72104 -0.00001 0.00003 -0.00012 -0.00009 1.72095 A5 2.07545 0.00001 0.00003 0.00007 0.00010 2.07555 A6 1.99413 -0.00001 -0.00001 -0.00006 -0.00007 1.99406 A7 1.86956 -0.00001 -0.00001 0.00000 -0.00001 1.86955 A8 2.17020 0.00001 0.00001 0.00003 0.00004 2.17024 A9 2.24141 0.00000 0.00001 -0.00001 0.00000 2.24142 A10 1.86957 0.00000 -0.00001 0.00003 0.00002 1.86959 A11 2.24532 -0.00001 0.00000 -0.00006 -0.00006 2.24526 A12 2.16648 0.00000 -0.00001 0.00002 0.00001 2.16649 A13 1.72625 0.00000 0.00001 0.00000 0.00002 1.72627 A14 1.87194 0.00000 -0.00003 0.00004 0.00001 1.87195 A15 2.03101 0.00000 0.00001 -0.00002 -0.00001 2.03100 A16 1.71277 0.00000 0.00007 -0.00011 -0.00005 1.71273 A17 2.00080 0.00000 0.00006 0.00003 0.00009 2.00089 A18 1.60761 0.00001 -0.00003 0.00010 0.00007 1.60769 A19 1.97563 -0.00001 0.00003 -0.00005 -0.00002 1.97561 A20 1.97822 0.00000 0.00002 -0.00001 0.00001 1.97823 A21 1.97493 -0.00001 -0.00002 -0.00004 -0.00006 1.97487 A22 1.98243 0.00000 -0.00001 0.00003 0.00002 1.98245 A23 1.92753 0.00000 0.00001 -0.00002 -0.00001 1.92752 A24 1.86424 0.00000 0.00000 0.00002 0.00002 1.86426 A25 2.10350 -0.00002 0.00007 -0.00004 0.00004 2.10354 A26 2.31338 0.00002 -0.00007 0.00000 -0.00008 2.31331 A27 1.86405 -0.00001 -0.00001 -0.00001 -0.00002 1.86403 A28 2.10722 0.00000 0.00009 0.00003 0.00012 2.10735 A29 2.31122 0.00002 -0.00008 -0.00003 -0.00011 2.31111 A30 2.14382 -0.00001 0.00004 0.00001 0.00005 2.14387 A31 1.97848 0.00003 0.00001 -0.00001 0.00001 1.97849 A32 2.16028 -0.00001 -0.00005 -0.00001 -0.00006 2.16022 A33 2.01893 0.00001 0.00006 -0.00007 0.00000 2.01893 A34 1.87562 0.00000 -0.00004 0.00006 0.00002 1.87564 A35 1.89883 0.00000 0.00007 -0.00010 -0.00003 1.89879 A36 1.89824 0.00000 0.00002 0.00004 0.00006 1.89830 A37 1.95636 -0.00001 -0.00003 -0.00007 -0.00010 1.95627 A38 1.95713 0.00000 0.00000 0.00008 0.00008 1.95721 A39 1.87643 0.00000 -0.00002 -0.00001 -0.00003 1.87641 A40 1.93593 0.00001 0.00001 0.00005 0.00005 1.93598 A41 1.91695 -0.00001 -0.00003 -0.00004 -0.00007 1.91688 A42 1.93712 0.00000 0.00002 -0.00001 0.00001 1.93713 A43 1.89162 0.00000 0.00000 0.00001 0.00001 1.89163 A44 1.88990 0.00000 0.00000 0.00002 0.00002 1.88993 A45 1.89106 0.00000 0.00000 -0.00002 -0.00002 1.89104 A46 2.13777 -0.00003 0.00003 -0.00009 -0.00005 2.13772 A47 1.97924 0.00004 0.00002 0.00000 0.00002 1.97926 A48 2.16518 0.00000 -0.00005 0.00008 0.00002 2.16520 A49 2.01858 0.00000 0.00005 -0.00005 -0.00001 2.01857 A50 1.87526 0.00001 0.00004 -0.00002 0.00002 1.87528 A51 1.89943 0.00000 -0.00001 -0.00004 -0.00005 1.89938 A52 1.89725 -0.00001 -0.00002 0.00000 -0.00002 1.89723 A53 1.95694 0.00000 -0.00001 -0.00003 -0.00004 1.95690 A54 1.95685 0.00001 0.00001 0.00009 0.00010 1.95695 A55 1.87686 0.00000 -0.00001 -0.00001 -0.00002 1.87685 A56 1.91710 0.00000 0.00004 -0.00005 -0.00001 1.91708 A57 1.93706 0.00001 0.00000 0.00006 0.00006 1.93712 A58 1.93610 -0.00001 -0.00002 -0.00002 -0.00005 1.93605 A59 1.89158 0.00000 0.00000 0.00000 0.00000 1.89157 A60 1.89145 0.00000 0.00000 0.00002 0.00002 1.89146 A61 1.88931 0.00000 -0.00001 0.00000 -0.00002 1.88929 A62 3.75726 0.00000 0.00002 -0.00002 0.00000 3.75726 A63 4.03760 0.00000 0.00014 -0.00006 0.00008 4.03768 D1 -0.63128 0.00002 0.00012 0.00015 0.00026 -0.63102 D2 2.57342 0.00001 0.00002 -0.00016 -0.00014 2.57328 D3 1.14546 0.00001 0.00014 0.00003 0.00017 1.14563 D4 -1.93302 0.00000 0.00004 -0.00028 -0.00023 -1.93326 D5 -2.87922 0.00001 0.00007 -0.00001 0.00006 -2.87915 D6 0.32549 -0.00001 -0.00003 -0.00032 -0.00035 0.32514 D7 0.94085 -0.00001 -0.00004 -0.00012 -0.00015 0.94070 D8 -1.08986 0.00000 -0.00001 -0.00011 -0.00012 -1.08998 D9 2.98062 0.00000 -0.00006 -0.00004 -0.00009 2.98052 D10 -0.95466 -0.00001 0.00001 -0.00010 -0.00009 -0.95476 D11 -2.98538 0.00000 0.00004 -0.00009 -0.00006 -2.98543 D12 1.08510 0.00000 -0.00001 -0.00002 -0.00003 1.08507 D13 -3.11776 0.00000 -0.00002 0.00003 0.00001 -3.11775 D14 1.13471 0.00000 0.00001 0.00004 0.00004 1.13475 D15 -1.07800 0.00001 -0.00004 0.00011 0.00007 -1.07793 D16 -1.16055 0.00000 0.00005 0.00001 0.00006 -1.16049 D17 1.94588 0.00000 -0.00004 -0.00010 -0.00014 1.94574 D18 0.61757 0.00000 0.00007 0.00001 0.00008 0.61766 D19 -2.55918 0.00000 -0.00002 -0.00010 -0.00012 -2.55930 D20 2.83760 0.00000 0.00012 -0.00001 0.00011 2.83771 D21 -0.33915 0.00000 0.00003 -0.00012 -0.00009 -0.33925 D22 0.00644 -0.00001 -0.00014 -0.00007 -0.00021 0.00622 D23 -3.07169 0.00000 0.00004 0.00026 0.00030 -3.07139 D24 3.08151 0.00001 -0.00004 0.00026 0.00022 3.08173 D25 0.00339 0.00001 0.00014 0.00058 0.00073 0.00412 D26 0.62157 0.00000 0.00014 -0.00003 0.00011 0.62167 D27 -1.14921 0.00000 0.00007 0.00008 0.00015 -1.14906 D28 2.86715 0.00000 0.00000 0.00002 0.00002 2.86717 D29 -2.57991 0.00000 -0.00003 -0.00035 -0.00038 -2.58029 D30 1.93250 -0.00001 -0.00010 -0.00023 -0.00034 1.93217 D31 -0.33432 -0.00001 -0.00017 -0.00029 -0.00046 -0.33478 D32 -0.93846 0.00000 -0.00005 0.00009 0.00004 -0.93841 D33 1.09286 0.00000 -0.00004 0.00008 0.00004 1.09290 D34 -2.97460 0.00000 -0.00005 0.00005 -0.00001 -2.97461 D35 0.96407 0.00001 -0.00006 0.00011 0.00005 0.96412 D36 2.99539 0.00000 -0.00005 0.00010 0.00005 2.99544 D37 -1.07207 0.00000 -0.00007 0.00006 0.00000 -1.07207 D38 1.12697 0.00001 0.00012 -0.00005 0.00007 1.12704 D39 -1.95403 0.00000 0.00019 0.00022 0.00041 -1.95362 D40 -0.65352 0.00000 0.00009 -0.00002 0.00007 -0.65346 D41 2.54866 0.00000 0.00016 0.00024 0.00041 2.54906 D42 -2.87243 0.00000 0.00015 -0.00002 0.00013 -2.87230 D43 0.32975 0.00000 0.00023 0.00025 0.00047 0.33022 D44 0.02187 0.00000 -0.00011 0.00000 -0.00010 0.02177 D45 -3.07877 0.00000 -0.00001 0.00013 0.00012 -3.07865 D46 3.09261 0.00000 -0.00019 -0.00031 -0.00049 3.09211 D47 -0.00804 0.00000 -0.00009 -0.00018 -0.00027 -0.00831 D48 0.56566 0.00000 0.00075 0.00120 0.00195 0.56761 D49 -2.52969 0.00002 0.00076 0.00140 0.00216 -2.52753 D50 -2.49718 0.00000 0.00084 0.00155 0.00239 -2.49479 D51 0.69066 0.00002 0.00085 0.00175 0.00260 0.69326 D52 0.50749 -0.00001 -0.00001 -0.00122 -0.00124 0.50626 D53 -2.59807 0.00001 0.00003 -0.00117 -0.00114 -2.59921 D54 -2.67971 -0.00001 -0.00013 -0.00137 -0.00149 -2.68120 D55 0.49791 0.00001 -0.00008 -0.00131 -0.00139 0.49652 D56 -3.13338 -0.00001 0.00008 -0.00015 -0.00007 -3.13346 D57 0.04463 0.00000 0.00012 -0.00009 0.00003 0.04465 D58 -3.09032 0.00000 -0.00070 -0.00103 -0.00173 -3.09206 D59 -0.96852 0.00000 -0.00072 -0.00114 -0.00186 -0.97038 D60 1.07048 0.00000 -0.00069 -0.00118 -0.00188 1.06860 D61 1.04890 0.00000 0.00006 -0.00004 0.00002 1.04892 D62 3.13957 0.00000 0.00005 -0.00004 0.00002 3.13959 D63 -1.05288 0.00000 0.00005 -0.00010 -0.00005 -1.05293 D64 -1.03652 0.00000 0.00002 0.00008 0.00010 -1.03642 D65 1.05415 0.00000 0.00001 0.00009 0.00010 1.05425 D66 -3.13831 0.00000 0.00000 0.00003 0.00003 -3.13827 D67 3.13406 0.00000 0.00006 0.00008 0.00015 3.13421 D68 -1.05846 0.00000 0.00006 0.00009 0.00015 -1.05831 D69 1.03227 0.00000 0.00005 0.00003 0.00008 1.03235 D70 -3.13321 -0.00001 0.00011 -0.00028 -0.00018 -3.13338 D71 0.05547 0.00000 0.00011 -0.00007 0.00003 0.05551 D72 -3.07874 0.00001 -0.00029 0.00004 -0.00025 -3.07899 D73 -0.95611 0.00001 -0.00028 -0.00003 -0.00031 -0.95643 D74 1.08319 0.00000 -0.00032 -0.00006 -0.00037 1.08281 D75 -3.13850 0.00000 0.00009 -0.00040 -0.00032 -3.13881 D76 -1.04707 0.00000 0.00011 -0.00039 -0.00029 -1.04736 D77 1.05403 0.00000 0.00008 -0.00037 -0.00030 1.05374 D78 1.05841 0.00000 0.00008 -0.00032 -0.00025 1.05817 D79 -3.13335 0.00000 0.00010 -0.00031 -0.00022 -3.13357 D80 -1.03224 0.00000 0.00007 -0.00029 -0.00023 -1.03247 D81 -1.05496 0.00000 0.00009 -0.00036 -0.00027 -1.05522 D82 1.03647 0.00000 0.00011 -0.00035 -0.00024 1.03623 D83 3.13758 0.00000 0.00008 -0.00033 -0.00025 3.13733 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008001 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-1.013499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047886 0.041788 -0.008310 2 6 0 0.092554 -0.044787 1.524585 3 6 0 1.389099 -0.225564 1.791066 4 6 0 2.130193 -0.252710 0.440590 5 6 0 1.276019 0.800754 -0.324396 6 1 0 1.319031 1.797453 0.124616 7 1 0 1.501052 0.853533 -1.395085 8 6 0 1.654312 -1.513126 -0.318522 9 6 0 0.339881 -1.343514 -0.571193 10 6 0 -0.676552 -2.217228 -1.195210 11 8 0 -1.663493 -1.782494 -1.760652 12 8 0 -0.422369 -3.531140 -1.035653 13 6 0 -1.380542 -4.431995 -1.636176 14 6 0 -0.957418 -5.846124 -1.286128 15 1 0 -0.942898 -5.992642 -0.201435 16 1 0 -1.661336 -6.563328 -1.722218 17 1 0 0.042350 -6.064107 -1.675610 18 1 0 -2.377448 -4.193672 -1.252023 19 1 0 -1.394731 -4.261237 -2.717799 20 6 0 2.581583 -2.639486 -0.559591 21 8 0 3.466363 -2.936439 0.221693 22 8 0 2.381957 -3.253063 -1.741569 23 6 0 3.256438 -4.369789 -2.022822 24 6 0 2.933574 -4.859134 -3.421975 25 1 0 3.574628 -5.710575 -3.675241 26 1 0 1.889243 -5.179840 -3.494012 27 1 0 3.101303 -4.069122 -4.160922 28 1 0 4.295130 -4.036634 -1.932107 29 1 0 3.091135 -5.144431 -1.266546 30 1 0 3.212152 -0.127113 0.479557 31 1 0 1.866323 -0.390374 2.749930 32 1 0 -0.741004 -0.023659 2.217247 33 1 0 -0.986571 0.435726 -0.396411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541748 0.000000 3 C 2.318222 1.335934 0.000000 4 C 2.243271 2.317379 1.540695 0.000000 5 C 1.558417 2.352500 2.353995 1.557114 0.000000 6 H 2.229011 2.618780 2.621939 2.227329 1.094016 7 H 2.231878 3.363824 3.365789 2.233673 1.095354 8 C 2.326256 2.827040 2.485662 1.546404 2.344607 9 C 1.544753 2.477932 2.816191 2.327826 2.352689 10 C 2.628138 3.564872 4.141435 3.796445 3.698523 11 O 3.001483 4.110489 4.935286 4.645187 4.168541 12 O 3.736507 4.355987 4.711537 4.409418 4.706985 13 C 4.943749 5.604286 6.091876 5.839918 6.013297 14 C 6.093240 6.531314 6.823925 6.618245 7.077722 15 H 6.103498 6.279195 6.532033 6.542392 7.147652 16 H 7.012008 7.490610 7.862287 7.673156 8.050569 17 H 6.330085 6.817330 6.922439 6.527612 7.104508 18 H 4.991273 5.569894 6.260443 6.222134 6.257204 19 H 5.260356 6.163464 6.660797 6.202322 6.203631 20 C 3.795688 4.155901 3.574161 2.626941 3.687149 21 O 4.612232 4.630526 3.758564 3.005939 4.366055 22 O 4.445713 5.118805 4.757208 3.718511 4.434514 23 C 5.868460 6.426500 5.933574 4.928201 5.791479 24 C 6.675421 7.464435 7.143610 6.064979 6.661592 25 H 7.723903 8.441812 8.046266 6.986756 7.675232 26 H 6.570235 7.401566 7.261339 6.309974 6.796324 27 H 6.637858 7.587677 7.289084 6.056565 6.462684 28 H 6.260696 6.748719 6.068879 4.963339 5.924533 29 H 6.191404 6.541275 6.036653 5.269408 6.287092 30 H 3.300664 3.291010 2.247948 1.089921 2.292573 31 H 3.385092 2.183382 1.083664 2.328439 3.349437 32 H 2.331909 1.083995 2.181681 3.384190 3.347833 33 H 1.089468 2.255134 3.296387 3.299808 2.292977 6 7 8 9 10 6 H 0.000000 7 H 1.798223 0.000000 8 C 3.356892 2.604525 0.000000 9 C 3.362820 2.618039 1.349200 0.000000 10 C 4.673538 3.769812 2.587909 1.478483 0.000000 11 O 5.026501 4.134807 3.627690 2.370871 1.217691 12 O 5.724736 4.801468 2.983162 2.362722 1.347750 13 C 7.013851 6.024825 4.412068 3.692257 2.365427 14 C 8.099178 7.137320 5.150947 4.740001 3.640884 15 H 8.118387 7.366668 5.179311 4.837006 3.913090 16 H 9.066203 8.069543 6.202291 5.707555 4.487328 17 H 8.165467 7.075326 5.015130 4.857186 3.942851 18 H 7.173052 6.366907 4.930704 3.996350 2.608180 19 H 7.221603 6.024616 4.754503 4.016205 2.648023 20 C 4.663540 3.750570 1.478726 2.589383 3.346305 21 O 5.199057 4.565118 2.366681 3.597355 4.437187 22 O 5.488185 4.214282 2.362606 3.030880 3.275048 23 C 6.811748 5.546036 3.692149 4.446557 4.559262 24 C 7.713314 6.228560 4.739588 5.216683 4.997115 25 H 8.711896 7.251644 5.707342 6.258588 6.035442 26 H 7.880497 6.399826 4.856307 5.065648 4.543662 27 H 7.480577 5.868832 4.836417 5.285882 5.147538 28 H 6.864682 5.657649 3.993203 4.974834 5.345174 29 H 7.298318 6.206485 4.018655 4.743405 4.771695 30 H 2.722838 2.720994 2.232672 3.291450 4.721805 31 H 3.460981 4.343026 3.274282 3.777348 5.036640 32 H 3.455329 4.341108 3.792912 3.268903 4.057187 33 H 2.727924 2.712965 3.283041 2.226145 2.787895 11 12 13 14 15 11 O 0.000000 12 O 2.263576 0.000000 13 C 2.667473 1.445774 0.000000 14 C 4.151723 2.389177 1.517013 0.000000 15 H 4.547060 2.650634 2.164632 1.094640 0.000000 16 H 4.780988 3.346726 2.151471 1.095471 1.776124 17 H 4.609700 2.653569 2.165633 1.094874 1.774546 18 H 2.565582 2.075597 1.094621 2.179048 2.529420 19 H 2.670679 2.075607 1.095111 2.180090 3.087718 20 C 4.494180 3.169449 4.480017 4.830622 4.877898 21 O 5.619316 4.129991 5.401931 5.505418 5.381543 22 O 4.304487 2.905149 3.944286 4.252390 4.575147 23 C 5.564939 3.900186 4.653487 4.525358 4.856493 24 C 5.775702 4.326714 4.688616 4.547066 5.165632 25 H 6.821538 5.262447 5.508744 5.125005 5.705693 26 H 5.212334 3.755702 3.834361 3.663627 4.418454 27 H 5.804588 4.740569 5.156836 5.281609 5.977711 28 H 6.373048 4.828452 5.697117 5.592924 5.853045 29 H 5.844079 3.873078 4.543136 4.108958 4.257622 30 H 5.615224 5.205093 6.640871 7.294521 7.220291 31 H 5.894316 5.425233 6.790785 7.350407 6.927314 32 H 4.446142 4.794300 5.889932 6.798645 6.443566 33 H 2.690703 4.057460 5.038545 6.344611 6.431472 16 17 18 19 20 16 H 0.000000 17 H 1.775933 0.000000 18 H 2.519756 3.087617 0.000000 19 H 2.522277 2.530158 1.766012 0.000000 20 C 5.894963 4.406952 5.242799 4.806142 0.000000 21 O 6.574680 5.010582 6.156510 5.833176 1.217137 22 O 5.225557 3.657879 4.876099 4.028996 1.346625 23 C 5.393188 3.649881 5.689097 4.704056 2.364407 24 C 5.187162 3.586213 5.775681 4.425785 3.639227 25 H 5.653035 4.074370 6.603044 5.264200 4.486090 26 H 4.202369 2.738526 4.919726 3.497260 3.942532 27 H 5.903479 4.417458 6.204347 4.725868 3.909419 28 H 6.473617 4.718323 6.708985 5.748241 2.602320 29 H 4.980651 3.210643 5.550636 4.796786 2.652203 30 H 8.368007 7.066844 7.125931 6.966881 2.790961 31 H 8.399395 7.423175 6.963498 7.450779 4.064853 32 H 7.689842 7.228762 5.665933 6.537515 5.058949 33 H 7.155405 6.703943 4.908965 5.255178 4.713309 21 22 23 24 25 21 O 0.000000 22 O 2.265080 0.000000 23 C 2.671406 1.445993 0.000000 24 C 4.154147 2.389039 1.517012 0.000000 25 H 4.784731 3.346777 2.151614 1.095466 0.000000 26 H 4.618076 2.650716 2.165596 1.094838 1.776245 27 H 4.541317 2.652674 2.164703 1.094667 1.776033 28 H 2.556588 2.076179 1.094579 2.179460 2.521848 29 H 2.689030 2.075056 1.095148 2.179929 2.521130 30 H 2.832565 3.923542 4.925866 6.139346 6.969131 31 H 3.928684 5.351115 6.367678 7.694235 8.515027 32 H 5.492582 5.987834 7.269565 8.287651 9.256733 33 H 5.619802 5.173354 6.613721 7.249629 8.326601 26 27 28 29 30 26 H 0.000000 27 H 1.774134 0.000000 28 H 3.087840 2.528615 0.000000 29 H 2.531285 3.087686 1.766293 0.000000 30 H 6.562727 6.089809 4.719462 5.313850 0.000000 31 H 7.869328 7.925796 6.412160 6.342973 2.652386 32 H 8.131598 8.474086 7.660532 7.283160 4.319456 33 H 7.028515 7.153734 7.089199 6.965844 4.325896 31 32 33 31 H 0.000000 32 H 2.686333 0.000000 33 H 4.326767 2.665060 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.535616 -0.925622 0.533615 2 6 0 3.211569 -0.764959 -0.842706 3 6 0 3.142102 0.529354 -1.166201 4 6 0 2.427516 1.249004 -0.006368 5 6 0 2.994841 0.415794 1.180437 6 1 0 4.081240 0.495694 1.281543 7 1 0 2.505118 0.626284 2.137342 8 6 0 0.973545 0.723855 0.032986 9 6 0 1.040721 -0.588466 0.338994 10 6 0 0.007762 -1.640123 0.452677 11 8 0 0.140114 -2.621786 1.160909 12 8 0 -1.064296 -1.423506 -0.334851 13 6 0 -2.111227 -2.417407 -0.255107 14 6 0 -3.182160 -2.032133 -1.258099 15 1 0 -2.775099 -2.005838 -2.273898 16 1 0 -3.996932 -2.763901 -1.231266 17 1 0 -3.597449 -1.045366 -1.028808 18 1 0 -1.680982 -3.400779 -0.469732 19 1 0 -2.495714 -2.442592 0.769980 20 6 0 -0.155750 1.612865 -0.314845 21 8 0 -0.058442 2.499829 -1.142642 22 8 0 -1.265286 1.377086 0.410922 23 6 0 -2.404242 2.213027 0.102900 24 6 0 -3.508727 1.854596 1.079100 25 1 0 -4.395399 2.465699 0.878072 26 1 0 -3.787812 0.800067 0.985557 27 1 0 -3.192049 2.035111 2.111294 28 1 0 -2.104935 3.262576 0.186350 29 1 0 -2.699096 2.035660 -0.936788 30 1 0 2.519416 2.334733 0.019605 31 1 0 3.455601 1.015654 -2.082474 32 1 0 3.599640 -1.587041 -1.433153 33 1 0 2.718333 -1.857641 1.067371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032258 0.3941648 0.2807881 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1255.0089421797 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000050 -0.000179 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870879386 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000005133 0.000042454 0.000040140 2 6 -0.000022430 -0.000010577 -0.000031620 3 6 0.000023749 0.000008023 -0.000005758 4 6 -0.000014196 0.000026144 0.000006426 5 6 0.000008957 -0.000021919 0.000000079 6 1 -0.000004280 0.000004883 0.000003308 7 1 -0.000003786 0.000004896 0.000002983 8 6 -0.000020881 0.000005669 -0.000002261 9 6 0.000001629 -0.000040921 -0.000011442 10 6 -0.000002406 0.000033350 -0.000003234 11 8 0.000003816 -0.000004059 0.000008900 12 8 0.000007838 -0.000028163 -0.000005006 13 6 0.000000214 -0.000001301 0.000003909 14 6 0.000003457 0.000002722 0.000002253 15 1 0.000000978 -0.000002763 -0.000001304 16 1 0.000001648 -0.000001576 -0.000003528 17 1 0.000002229 -0.000000675 -0.000001330 18 1 -0.000000399 -0.000001997 -0.000002523 19 1 0.000000509 -0.000003908 -0.000002460 20 6 0.000029373 -0.000027477 -0.000012855 21 8 -0.000020323 0.000013922 -0.000000202 22 8 -0.000009881 0.000007803 0.000019308 23 6 0.000021122 0.000004087 -0.000017367 24 6 -0.000001801 -0.000000964 0.000006819 25 1 0.000005190 0.000003385 0.000000072 26 1 0.000004026 -0.000001685 -0.000002640 27 1 0.000000614 0.000005159 0.000001302 28 1 0.000000111 -0.000003369 0.000005418 29 1 -0.000005767 -0.000000688 0.000001002 30 1 -0.000000863 -0.000001192 -0.000000391 31 1 -0.000005134 -0.000004527 0.000003179 32 1 0.000002323 0.000001381 0.000003807 33 1 -0.000000503 -0.000006120 -0.000004985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042454 RMS 0.000012657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033081 RMS 0.000006193 Search for a local minimum. Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -3.16D-08 DEPred=-1.01D-07 R= 3.12D-01 Trust test= 3.12D-01 RLast= 6.46D-03 DXMaxT set to 8.68D-01 ITU= 0 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00136 0.00398 0.00499 0.00580 0.00837 Eigenvalues --- 0.00948 0.01030 0.01129 0.01540 0.01683 Eigenvalues --- 0.01872 0.02420 0.02457 0.02479 0.02940 Eigenvalues --- 0.03930 0.04289 0.04759 0.05341 0.05370 Eigenvalues --- 0.05529 0.05610 0.05628 0.05649 0.05669 Eigenvalues --- 0.05735 0.05767 0.06312 0.06450 0.06591 Eigenvalues --- 0.06645 0.07048 0.08835 0.09697 0.11307 Eigenvalues --- 0.11357 0.12133 0.13133 0.13610 0.13710 Eigenvalues --- 0.15731 0.15893 0.15975 0.15994 0.15999 Eigenvalues --- 0.16009 0.16062 0.16230 0.17471 0.20302 Eigenvalues --- 0.20892 0.21205 0.21850 0.22229 0.22504 Eigenvalues --- 0.23779 0.24717 0.24959 0.25049 0.25363 Eigenvalues --- 0.26684 0.27637 0.28422 0.28625 0.30253 Eigenvalues --- 0.30797 0.31040 0.32968 0.33622 0.34111 Eigenvalues --- 0.34526 0.34640 0.34661 0.34696 0.34701 Eigenvalues --- 0.34743 0.34750 0.34840 0.34890 0.34934 Eigenvalues --- 0.35057 0.35663 0.35749 0.35840 0.37727 Eigenvalues --- 0.39663 0.42169 0.50267 0.54139 0.56669 Eigenvalues --- 0.59149 0.89179 0.90897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.88536664D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82094 -0.78119 -0.09592 0.03625 0.01992 Iteration 1 RMS(Cart)= 0.00266932 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91348 -0.00002 0.00000 -0.00007 -0.00007 2.91341 R2 2.94498 0.00000 -0.00003 -0.00002 -0.00005 2.94493 R3 2.91916 0.00003 0.00018 0.00007 0.00025 2.91941 R4 2.05880 0.00000 0.00002 -0.00002 0.00000 2.05880 R5 2.52455 0.00001 0.00005 0.00000 0.00005 2.52460 R6 2.04845 0.00000 -0.00001 0.00000 -0.00001 2.04844 R7 2.91149 -0.00001 -0.00008 -0.00004 -0.00012 2.91137 R8 2.04783 0.00000 0.00001 0.00000 0.00001 2.04784 R9 2.94252 -0.00001 -0.00009 -0.00003 -0.00012 2.94240 R10 2.92228 0.00001 0.00009 0.00002 0.00011 2.92239 R11 2.05965 0.00000 0.00002 -0.00001 0.00001 2.05967 R12 2.06739 0.00001 -0.00001 0.00003 0.00002 2.06741 R13 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06991 R14 2.54962 0.00000 0.00000 -0.00004 -0.00004 2.54958 R15 2.79439 0.00002 0.00014 0.00001 0.00015 2.79454 R16 2.79393 -0.00001 -0.00001 -0.00006 -0.00007 2.79386 R17 2.30110 -0.00001 -0.00004 0.00002 -0.00003 2.30108 R18 2.54688 0.00003 0.00007 0.00004 0.00012 2.54700 R19 2.73212 0.00000 0.00002 0.00000 0.00001 2.73213 R20 2.86674 0.00000 -0.00001 0.00000 -0.00001 2.86673 R21 2.06853 0.00000 0.00002 0.00001 0.00003 2.06856 R22 2.06946 0.00000 -0.00002 0.00000 -0.00002 2.06944 R23 2.06857 0.00000 0.00001 -0.00001 0.00000 2.06857 R24 2.07014 0.00000 -0.00001 0.00001 0.00000 2.07014 R25 2.06901 0.00000 -0.00001 0.00000 -0.00001 2.06900 R26 2.30006 -0.00002 -0.00005 -0.00001 -0.00006 2.30000 R27 2.54475 -0.00001 0.00001 -0.00004 -0.00003 2.54472 R28 2.73253 0.00001 0.00002 0.00004 0.00006 2.73259 R29 2.86674 0.00000 0.00000 -0.00002 -0.00002 2.86672 R30 2.06845 0.00000 0.00001 0.00000 0.00000 2.06846 R31 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R34 2.06862 0.00000 0.00001 0.00000 0.00001 2.06863 A1 1.72301 0.00000 0.00004 -0.00002 0.00003 1.72304 A2 1.86405 0.00000 -0.00006 -0.00001 -0.00007 1.86398 A3 2.04089 0.00000 0.00004 0.00003 0.00007 2.04097 A4 1.72095 0.00000 -0.00009 0.00006 -0.00002 1.72092 A5 2.07555 0.00000 0.00010 -0.00002 0.00008 2.07564 A6 1.99406 0.00000 -0.00006 -0.00004 -0.00010 1.99396 A7 1.86955 0.00000 -0.00001 0.00001 0.00000 1.86955 A8 2.17024 0.00001 0.00003 0.00003 0.00007 2.17030 A9 2.24142 -0.00001 0.00000 -0.00004 -0.00004 2.24138 A10 1.86959 0.00000 0.00002 -0.00003 -0.00001 1.86958 A11 2.24526 0.00000 -0.00006 0.00000 -0.00006 2.24520 A12 2.16649 0.00000 0.00002 0.00003 0.00004 2.16653 A13 1.72627 0.00000 0.00004 -0.00001 0.00003 1.72630 A14 1.87195 0.00000 -0.00003 -0.00001 -0.00004 1.87191 A15 2.03100 0.00000 0.00000 0.00000 -0.00001 2.03099 A16 1.71273 0.00000 -0.00003 0.00008 0.00005 1.71278 A17 2.00089 0.00000 0.00007 -0.00004 0.00003 2.00092 A18 1.60769 0.00000 0.00007 -0.00004 0.00003 1.60772 A19 1.97561 0.00000 -0.00003 0.00000 -0.00003 1.97557 A20 1.97823 0.00000 0.00000 0.00003 0.00003 1.97826 A21 1.97487 0.00000 -0.00005 -0.00001 -0.00006 1.97481 A22 1.98245 0.00000 0.00003 0.00003 0.00006 1.98250 A23 1.92752 0.00000 -0.00001 -0.00002 -0.00002 1.92750 A24 1.86426 0.00000 0.00001 0.00000 0.00000 1.86426 A25 2.10354 -0.00002 0.00003 -0.00007 -0.00004 2.10350 A26 2.31331 0.00001 -0.00006 0.00005 -0.00001 2.31330 A27 1.86403 -0.00001 -0.00002 -0.00003 -0.00004 1.86399 A28 2.10735 -0.00001 0.00010 -0.00001 0.00009 2.10744 A29 2.31111 0.00001 -0.00009 0.00003 -0.00005 2.31106 A30 2.14387 -0.00001 0.00002 0.00002 0.00004 2.14391 A31 1.97849 0.00001 0.00002 0.00001 0.00003 1.97852 A32 2.16022 -0.00001 -0.00005 -0.00002 -0.00007 2.16015 A33 2.01893 0.00000 0.00002 -0.00004 -0.00002 2.01891 A34 1.87564 0.00000 0.00000 0.00002 0.00003 1.87566 A35 1.89879 0.00000 0.00000 0.00000 0.00000 1.89880 A36 1.89830 0.00000 0.00004 0.00002 0.00006 1.89836 A37 1.95627 0.00000 -0.00007 0.00000 -0.00007 1.95619 A38 1.95721 0.00000 0.00006 -0.00004 0.00002 1.95723 A39 1.87641 0.00000 -0.00003 0.00000 -0.00003 1.87637 A40 1.93598 0.00000 0.00005 0.00000 0.00005 1.93603 A41 1.91688 0.00000 -0.00007 0.00001 -0.00006 1.91682 A42 1.93713 0.00000 0.00001 -0.00001 0.00000 1.93713 A43 1.89163 0.00000 0.00001 0.00000 0.00001 1.89164 A44 1.88993 0.00000 0.00002 0.00001 0.00003 1.88995 A45 1.89104 0.00000 -0.00002 0.00000 -0.00003 1.89101 A46 2.13772 -0.00002 -0.00006 -0.00007 -0.00013 2.13758 A47 1.97926 0.00001 0.00004 0.00000 0.00005 1.97931 A48 2.16520 0.00001 0.00001 0.00007 0.00008 2.16528 A49 2.01857 0.00000 0.00001 0.00000 0.00001 2.01858 A50 1.87528 0.00000 0.00003 0.00000 0.00003 1.87531 A51 1.89938 0.00000 -0.00005 0.00005 0.00000 1.89938 A52 1.89723 0.00000 -0.00003 -0.00002 -0.00005 1.89718 A53 1.95690 0.00000 -0.00002 0.00000 -0.00002 1.95688 A54 1.95695 0.00000 0.00008 -0.00003 0.00005 1.95700 A55 1.87685 0.00000 -0.00002 0.00000 -0.00002 1.87683 A56 1.91708 0.00000 -0.00001 0.00000 -0.00001 1.91707 A57 1.93712 0.00001 0.00006 0.00003 0.00009 1.93721 A58 1.93605 0.00000 -0.00005 -0.00003 -0.00008 1.93598 A59 1.89157 0.00000 0.00000 0.00001 0.00000 1.89158 A60 1.89146 0.00000 0.00001 -0.00001 0.00001 1.89147 A61 1.88929 0.00000 -0.00001 0.00000 -0.00001 1.88928 A62 3.75726 0.00000 0.00004 -0.00001 0.00002 3.75729 A63 4.03768 0.00000 0.00005 0.00001 0.00006 4.03774 D1 -0.63102 0.00000 0.00017 -0.00004 0.00013 -0.63089 D2 2.57328 0.00000 -0.00015 -0.00003 -0.00017 2.57310 D3 1.14563 0.00000 0.00008 0.00003 0.00010 1.14574 D4 -1.93326 0.00000 -0.00024 0.00004 -0.00020 -1.93346 D5 -2.87915 0.00000 -0.00002 -0.00002 -0.00004 -2.87920 D6 0.32514 0.00000 -0.00034 -0.00001 -0.00034 0.32480 D7 0.94070 0.00000 -0.00013 0.00005 -0.00008 0.94062 D8 -1.08998 0.00000 -0.00010 0.00008 -0.00002 -1.09000 D9 2.98052 0.00000 -0.00006 0.00008 0.00001 2.98054 D10 -0.95476 0.00000 -0.00006 0.00005 -0.00001 -0.95477 D11 -2.98543 0.00000 -0.00004 0.00008 0.00004 -2.98539 D12 1.08507 0.00000 0.00000 0.00008 0.00008 1.08515 D13 -3.11775 0.00000 0.00002 0.00007 0.00009 -3.11766 D14 1.13475 0.00000 0.00005 0.00010 0.00015 1.13490 D15 -1.07793 0.00000 0.00009 0.00009 0.00018 -1.07775 D16 -1.16049 0.00000 0.00005 -0.00001 0.00004 -1.16046 D17 1.94574 0.00000 -0.00004 -0.00018 -0.00022 1.94552 D18 0.61766 0.00000 0.00005 0.00000 0.00005 0.61770 D19 -2.55930 0.00000 -0.00003 -0.00018 -0.00021 -2.55951 D20 2.83771 0.00000 0.00008 0.00000 0.00008 2.83779 D21 -0.33925 0.00000 0.00000 -0.00018 -0.00018 -0.33942 D22 0.00622 0.00000 -0.00010 0.00000 -0.00010 0.00612 D23 -3.07139 0.00000 0.00029 0.00008 0.00037 -3.07102 D24 3.08173 0.00000 0.00023 -0.00001 0.00022 3.08195 D25 0.00412 0.00000 0.00062 0.00007 0.00069 0.00481 D26 0.62167 0.00000 0.00001 0.00004 0.00005 0.62173 D27 -1.14906 0.00000 0.00003 -0.00003 0.00000 -1.14906 D28 2.86717 0.00000 -0.00004 0.00004 0.00000 2.86717 D29 -2.58029 0.00000 -0.00036 -0.00004 -0.00039 -2.58068 D30 1.93217 0.00000 -0.00034 -0.00011 -0.00045 1.93171 D31 -0.33478 0.00000 -0.00041 -0.00004 -0.00045 -0.33524 D32 -0.93841 0.00000 0.00007 -0.00006 0.00001 -0.93840 D33 1.09290 0.00000 0.00006 -0.00008 -0.00002 1.09288 D34 -2.97461 0.00000 0.00003 -0.00009 -0.00005 -2.97466 D35 0.96412 0.00000 0.00005 -0.00006 -0.00001 0.96411 D36 2.99544 0.00000 0.00003 -0.00008 -0.00004 2.99539 D37 -1.07207 0.00000 0.00001 -0.00008 -0.00008 -1.07215 D38 1.12704 0.00000 0.00008 0.00005 0.00012 1.12717 D39 -1.95362 0.00000 0.00034 0.00035 0.00070 -1.95293 D40 -0.65346 0.00000 0.00005 0.00003 0.00008 -0.65337 D41 2.54906 0.00000 0.00032 0.00034 0.00065 2.54972 D42 -2.87230 0.00000 0.00011 0.00000 0.00011 -2.87219 D43 0.33022 0.00000 0.00037 0.00030 0.00068 0.33090 D44 0.02177 0.00000 -0.00008 -0.00002 -0.00009 0.02167 D45 -3.07865 0.00000 0.00001 0.00018 0.00020 -3.07846 D46 3.09211 0.00000 -0.00038 -0.00038 -0.00076 3.09135 D47 -0.00831 0.00000 -0.00029 -0.00018 -0.00047 -0.00878 D48 0.56761 0.00000 0.00153 0.00108 0.00260 0.57022 D49 -2.52753 0.00001 0.00172 0.00105 0.00277 -2.52476 D50 -2.49479 0.00000 0.00187 0.00148 0.00335 -2.49144 D51 0.69326 0.00001 0.00206 0.00145 0.00351 0.69677 D52 0.50626 -0.00001 -0.00103 -0.00126 -0.00230 0.50396 D53 -2.59921 0.00000 -0.00092 -0.00143 -0.00235 -2.60155 D54 -2.68120 -0.00001 -0.00114 -0.00149 -0.00263 -2.68382 D55 0.49652 0.00000 -0.00102 -0.00165 -0.00268 0.49385 D56 -3.13346 0.00000 -0.00010 0.00011 0.00001 -3.13345 D57 0.04465 0.00000 0.00001 -0.00006 -0.00005 0.04461 D58 -3.09206 0.00000 -0.00119 -0.00042 -0.00162 -3.09367 D59 -0.97038 0.00000 -0.00127 -0.00042 -0.00169 -0.97207 D60 1.06860 0.00000 -0.00129 -0.00040 -0.00169 1.06691 D61 1.04892 0.00000 0.00009 0.00002 0.00011 1.04903 D62 3.13959 0.00000 0.00010 0.00002 0.00011 3.13970 D63 -1.05293 0.00000 0.00003 0.00001 0.00004 -1.05289 D64 -1.03642 0.00000 0.00013 0.00001 0.00014 -1.03628 D65 1.05425 0.00000 0.00013 0.00001 0.00014 1.05439 D66 -3.13827 0.00000 0.00006 0.00000 0.00006 -3.13821 D67 3.13421 0.00000 0.00018 0.00004 0.00022 3.13442 D68 -1.05831 0.00000 0.00018 0.00004 0.00022 -1.05809 D69 1.03235 0.00000 0.00011 0.00003 0.00014 1.03250 D70 -3.13338 0.00000 -0.00017 -0.00002 -0.00019 -3.13357 D71 0.05551 0.00000 0.00003 -0.00003 -0.00001 0.05550 D72 -3.07899 0.00001 -0.00004 0.00049 0.00045 -3.07854 D73 -0.95643 0.00001 -0.00008 0.00052 0.00044 -0.95599 D74 1.08281 0.00001 -0.00014 0.00054 0.00040 1.08321 D75 -3.13881 0.00000 -0.00031 -0.00022 -0.00053 -3.13934 D76 -1.04736 0.00000 -0.00028 -0.00020 -0.00047 -1.04783 D77 1.05374 0.00000 -0.00028 -0.00020 -0.00048 1.05326 D78 1.05817 0.00000 -0.00026 -0.00028 -0.00054 1.05763 D79 -3.13357 0.00000 -0.00023 -0.00026 -0.00048 -3.13405 D80 -1.03247 0.00000 -0.00023 -0.00026 -0.00049 -1.03296 D81 -1.05522 0.00000 -0.00028 -0.00026 -0.00054 -1.05576 D82 1.03623 0.00000 -0.00025 -0.00024 -0.00048 1.03575 D83 3.13733 0.00000 -0.00025 -0.00023 -0.00049 3.13684 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.011468 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-8.944178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047868 0.042563 -0.008426 2 6 0 0.093399 -0.043124 1.524404 3 6 0 1.390043 -0.224302 1.790261 4 6 0 2.130290 -0.252744 0.439421 5 6 0 1.276251 0.800572 -0.325787 6 1 0 1.320049 1.797547 0.122556 7 1 0 1.500692 0.852564 -1.396636 8 6 0 1.653338 -1.513550 -0.318491 9 6 0 0.338886 -1.343450 -0.570617 10 6 0 -0.678291 -2.217238 -1.193233 11 8 0 -1.666663 -1.782686 -1.756280 12 8 0 -0.422986 -3.531197 -1.035347 13 6 0 -1.381898 -4.432081 -1.634663 14 6 0 -0.955965 -5.846368 -1.288713 15 1 0 -0.938000 -5.995085 -0.204370 16 1 0 -1.660324 -6.563533 -1.724157 17 1 0 0.042871 -6.062343 -1.681679 18 1 0 -2.377912 -4.195802 -1.246901 19 1 0 -1.399753 -4.259229 -2.715886 20 6 0 2.579778 -2.640921 -0.558514 21 8 0 3.462609 -2.939326 0.224375 22 8 0 2.381910 -3.253375 -1.741350 23 6 0 3.255809 -4.370823 -2.021706 24 6 0 2.935738 -4.858378 -3.422113 25 1 0 3.576819 -5.709938 -3.674911 26 1 0 1.891368 -5.178312 -3.496939 27 1 0 3.105673 -4.067598 -4.159741 28 1 0 4.294663 -4.038940 -1.928196 29 1 0 3.087843 -5.146012 -1.266578 30 1 0 3.212336 -0.127604 0.477663 31 1 0 1.867650 -0.389035 2.748954 32 1 0 -0.739689 -0.020944 2.217588 33 1 0 -0.986591 0.436622 -0.396312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541709 0.000000 3 C 2.318206 1.335960 0.000000 4 C 2.243245 2.317338 1.540631 0.000000 5 C 1.558392 2.352482 2.353928 1.557049 0.000000 6 H 2.228973 2.618763 2.621834 2.227237 1.094024 7 H 2.231875 3.363808 3.365739 2.233653 1.095351 8 C 2.326313 2.826982 2.485623 1.546462 2.344655 9 C 1.544885 2.477948 2.816233 2.327863 2.352749 10 C 2.628289 3.564804 4.141381 3.796436 3.698632 11 O 3.001170 4.109353 4.934568 4.645285 4.168965 12 O 3.737251 4.357250 4.712397 4.409355 4.706921 13 C 4.944363 5.605278 6.092550 5.839876 6.013283 14 C 6.094529 6.533944 6.825794 6.618160 7.077558 15 H 6.106056 6.283174 6.534544 6.542426 7.148328 16 H 7.013149 7.492959 7.863951 7.673062 8.050401 17 H 6.330710 6.820008 6.924735 6.527466 7.103469 18 H 4.992661 5.570659 6.260563 6.222160 6.258204 19 H 5.259596 6.163205 6.661003 6.202345 6.202834 20 C 3.795815 4.155620 3.573831 2.627034 3.687441 21 O 4.611866 4.629215 3.757511 3.006499 4.366884 22 O 4.446353 5.119389 4.757243 3.717911 4.434049 23 C 5.869034 6.426874 5.933449 4.927729 5.791210 24 C 6.676405 7.465493 7.143716 6.063996 6.660694 25 H 7.724813 8.442740 8.046260 6.985781 7.674372 26 H 6.571750 7.403833 7.262784 6.309773 6.795707 27 H 6.638649 7.588128 7.288130 6.054483 6.461042 28 H 6.261131 6.748156 6.067554 4.962399 5.924475 29 H 6.191684 6.541846 6.037386 5.269859 6.287195 30 H 3.300631 3.290983 2.247892 1.089929 2.292481 31 H 3.385060 2.183379 1.083669 2.328411 3.349471 32 H 2.331907 1.083989 2.181678 3.384138 3.347785 33 H 1.089468 2.255147 3.296409 3.299792 2.293009 6 7 8 9 10 6 H 0.000000 7 H 1.798213 0.000000 8 C 3.356928 2.604648 0.000000 9 C 3.362890 2.618125 1.349180 0.000000 10 C 4.673667 3.770017 2.587826 1.478447 0.000000 11 O 5.026782 4.135943 3.627958 2.370855 1.217677 12 O 5.724895 4.800878 2.982600 2.362765 1.347812 13 C 7.014029 6.024405 4.411666 3.692280 2.365471 14 C 8.099466 7.136000 5.150059 4.740102 3.640989 15 H 8.119776 7.366071 5.178051 4.837590 3.913747 16 H 9.066457 8.068320 6.201499 5.707606 4.487377 17 H 8.164822 7.072653 5.014320 4.856957 3.942522 18 H 7.174298 6.368044 4.930253 3.996782 2.608890 19 H 7.220707 6.023572 4.754747 4.015820 2.647396 20 C 4.663772 3.751175 1.478807 2.589436 3.346250 21 O 5.199893 4.566751 2.366643 3.596731 4.435997 22 O 5.487578 4.213562 2.362697 3.031893 3.277018 23 C 6.811300 5.545711 3.692271 4.447368 4.560860 24 C 7.712098 6.227099 4.739714 5.218179 5.000473 25 H 8.710688 7.250329 5.707452 6.259957 6.038513 26 H 7.879706 6.398075 4.856920 5.067517 4.547326 27 H 7.478398 5.866745 4.836076 5.287523 5.151930 28 H 6.864291 5.658237 3.993162 4.975627 5.346872 29 H 7.298479 6.206358 4.018887 4.743480 4.771464 30 H 2.722693 2.720928 2.232751 3.291487 4.721805 31 H 3.461065 4.343057 3.274093 3.777245 5.036366 32 H 3.455227 4.341076 3.792908 3.269012 4.057238 33 H 2.727990 2.712975 3.283056 2.226192 2.788029 11 12 13 14 15 11 O 0.000000 12 O 2.263575 0.000000 13 C 2.667429 1.445782 0.000000 14 C 4.151774 2.389200 1.517007 0.000000 15 H 4.547931 2.650755 2.164662 1.094640 0.000000 16 H 4.780960 3.346719 2.151423 1.095473 1.776130 17 H 4.609071 2.653576 2.165625 1.094870 1.774562 18 H 2.566802 2.075618 1.094637 2.179002 2.529354 19 H 2.669335 2.075648 1.095099 2.180088 3.087737 20 C 4.494828 3.168052 4.478976 4.827997 4.873458 21 O 5.618740 4.127355 5.399406 5.501284 5.374648 22 O 4.307447 2.905696 3.945502 4.250871 4.571770 23 C 5.567732 3.900181 4.654233 4.522560 4.850667 24 C 5.780742 4.328867 4.692408 4.546743 5.162540 25 H 6.826314 5.264280 5.512205 5.124322 5.701714 26 H 5.217256 3.758811 3.839168 3.664678 4.417403 27 H 5.811423 4.743521 5.162089 5.282397 5.975905 28 H 6.376335 4.828167 5.697725 5.589707 5.846267 29 H 5.844408 3.871307 4.541341 4.104068 4.249309 30 H 5.615552 5.204729 6.640589 7.293769 7.219264 31 H 5.893281 5.425968 6.791310 7.352417 6.929761 32 H 4.444620 4.796224 5.891553 6.802682 6.449462 33 H 2.690230 4.058276 5.039251 6.346124 6.434754 16 17 18 19 20 16 H 0.000000 17 H 1.775914 0.000000 18 H 2.519694 3.087587 0.000000 19 H 2.522151 2.530211 1.765994 0.000000 20 C 5.892714 4.404943 5.241204 4.807269 0.000000 21 O 6.570852 5.008082 6.152647 5.833510 1.217107 22 O 5.224663 3.655812 4.877351 4.032671 1.346607 23 C 5.391186 3.646893 5.689443 4.708354 2.364425 24 C 5.187909 3.584316 5.779743 4.433308 3.639233 25 H 5.653471 4.072585 6.606561 5.271674 4.486076 26 H 4.204297 2.737448 4.924911 3.505172 3.942918 27 H 5.905632 4.415943 6.210537 4.735007 3.909067 28 H 6.471250 4.715153 6.709100 5.752856 2.602175 29 H 4.976328 3.206841 5.547771 4.798478 2.652351 30 H 8.367318 7.066073 7.125673 6.967096 2.791157 31 H 8.401176 7.426086 6.962983 7.451094 4.064169 32 H 7.693530 7.232924 5.667089 6.537424 5.058645 33 H 7.156764 6.704365 4.911072 5.253774 4.713446 21 22 23 24 25 21 O 0.000000 22 O 2.265085 0.000000 23 C 2.671484 1.446025 0.000000 24 C 4.154182 2.389084 1.517002 0.000000 25 H 4.784743 3.346814 2.151595 1.095466 0.000000 26 H 4.618445 2.651058 2.165653 1.094836 1.776244 27 H 4.541021 2.652434 2.164643 1.094671 1.776040 28 H 2.556370 2.076210 1.094581 2.179437 2.521616 29 H 2.689397 2.075048 1.095148 2.179954 2.521344 30 H 2.834179 3.922253 4.924798 6.137180 6.967005 31 H 3.927006 5.350863 6.367167 7.694018 8.514652 32 H 5.490825 5.988839 7.270287 8.289497 9.258425 33 H 5.619400 5.174168 6.614484 7.251011 8.327912 26 27 28 29 30 26 H 0.000000 27 H 1.774127 0.000000 28 H 3.087872 2.528698 0.000000 29 H 2.531226 3.087666 1.766284 0.000000 30 H 6.561407 6.086085 4.717853 5.314348 0.000000 31 H 7.870764 7.924304 6.409987 6.343674 2.652412 32 H 8.134908 8.475408 7.660060 7.283937 4.319400 33 H 7.030222 7.155279 7.090062 6.965930 4.325872 31 32 33 31 H 0.000000 32 H 2.686272 0.000000 33 H 4.326789 2.665109 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.536675 -0.923962 0.533949 2 6 0 3.212972 -0.762073 -0.842017 3 6 0 3.142186 0.532301 -1.165091 4 6 0 2.426243 1.250679 -0.005392 5 6 0 2.993957 0.417799 1.181374 6 1 0 4.080226 0.498974 1.282966 7 1 0 2.503601 0.627402 2.138144 8 6 0 0.972809 0.723800 0.033014 9 6 0 1.041342 -0.588502 0.338713 10 6 0 0.009539 -1.641360 0.451313 11 8 0 0.143563 -2.624395 1.157299 12 8 0 -1.063688 -1.424101 -0.334548 13 6 0 -2.109554 -2.419205 -0.255691 14 6 0 -3.183131 -2.031632 -1.254955 15 1 0 -2.778500 -2.001733 -2.271625 16 1 0 -3.997195 -2.764203 -1.228524 17 1 0 -3.598760 -1.045988 -1.021506 18 1 0 -1.678935 -3.401485 -0.474604 19 1 0 -2.491668 -2.448206 0.770170 20 6 0 -0.157301 1.611466 -0.315941 21 8 0 -0.060978 2.496544 -1.145826 22 8 0 -1.266081 1.376925 0.411348 23 6 0 -2.405649 2.211771 0.102473 24 6 0 -3.508920 1.855616 1.080861 25 1 0 -4.395787 2.466355 0.879584 26 1 0 -3.788246 0.800907 0.990134 27 1 0 -3.190862 2.038477 2.112222 28 1 0 -2.106537 3.261618 0.182849 29 1 0 -2.701595 2.031622 -0.936426 30 1 0 2.516895 2.336511 0.021019 31 1 0 3.455238 1.019169 -2.081221 32 1 0 3.602448 -1.583440 -1.432521 33 1 0 2.720144 -1.855953 1.067495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032500 0.3941375 0.2807491 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9888804074 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000083 -0.000262 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870879327 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000009867 -0.000019288 0.000009695 2 6 0.000007313 0.000018392 -0.000018748 3 6 -0.000018232 -0.000016314 0.000020741 4 6 0.000011780 0.000000025 -0.000003759 5 6 -0.000008218 -0.000004274 -0.000009986 6 1 -0.000002954 0.000000569 0.000000253 7 1 -0.000001882 0.000001674 0.000000441 8 6 -0.000007724 -0.000001207 -0.000010558 9 6 0.000001982 -0.000000895 -0.000007395 10 6 0.000009632 0.000007535 0.000029117 11 8 -0.000019806 0.000004649 -0.000009200 12 8 0.000008458 -0.000009245 -0.000014989 13 6 -0.000002905 0.000008831 0.000011988 14 6 0.000001234 -0.000002936 -0.000000865 15 1 0.000001746 -0.000001362 -0.000001530 16 1 0.000001848 -0.000003929 -0.000000129 17 1 0.000003622 0.000001156 -0.000002008 18 1 0.000005904 0.000001948 -0.000003238 19 1 0.000006172 -0.000004189 -0.000005498 20 6 0.000012055 -0.000001328 -0.000024672 21 8 -0.000001135 0.000003770 0.000011947 22 8 -0.000015973 0.000005717 0.000021283 23 6 0.000020838 0.000009618 -0.000002195 24 6 -0.000001176 0.000005749 0.000001728 25 1 0.000004292 0.000002517 0.000000360 26 1 0.000001858 0.000000832 0.000000524 27 1 0.000001543 0.000000418 -0.000000381 28 1 -0.000003301 0.000000066 0.000005083 29 1 -0.000006257 -0.000003605 -0.000002090 30 1 -0.000000003 -0.000003856 0.000001517 31 1 -0.000000675 0.000007721 -0.000001551 32 1 -0.000003377 -0.000009261 0.000003217 33 1 0.000003207 0.000000500 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029117 RMS 0.000008858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022136 RMS 0.000004678 Search for a local minimum. Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= 5.85D-08 DEPred=-8.94D-08 R=-6.54D-01 Trust test=-6.54D-01 RLast= 8.86D-03 DXMaxT set to 4.34D-01 ITU= -1 0 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00089 0.00384 0.00468 0.00575 0.00732 Eigenvalues --- 0.00927 0.01035 0.01102 0.01671 0.01698 Eigenvalues --- 0.01878 0.02426 0.02460 0.02479 0.02969 Eigenvalues --- 0.03884 0.04340 0.04755 0.05341 0.05355 Eigenvalues --- 0.05534 0.05617 0.05629 0.05652 0.05671 Eigenvalues --- 0.05737 0.05766 0.06308 0.06462 0.06571 Eigenvalues --- 0.06675 0.07044 0.08886 0.09797 0.11322 Eigenvalues --- 0.11367 0.12250 0.13140 0.13614 0.13729 Eigenvalues --- 0.15778 0.15878 0.15989 0.15994 0.16003 Eigenvalues --- 0.16013 0.16069 0.16276 0.17558 0.20653 Eigenvalues --- 0.20939 0.21614 0.21866 0.22304 0.22579 Eigenvalues --- 0.23906 0.24605 0.24982 0.25061 0.25361 Eigenvalues --- 0.26634 0.27862 0.28458 0.29355 0.30472 Eigenvalues --- 0.30748 0.31132 0.33001 0.34037 0.34118 Eigenvalues --- 0.34529 0.34646 0.34662 0.34693 0.34705 Eigenvalues --- 0.34742 0.34759 0.34841 0.34902 0.35034 Eigenvalues --- 0.35105 0.35670 0.35764 0.36002 0.38696 Eigenvalues --- 0.39644 0.42542 0.50179 0.54318 0.56496 Eigenvalues --- 0.60731 0.89156 0.93240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.76297077D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.65498 -0.69635 -0.02220 0.04408 0.01949 Iteration 1 RMS(Cart)= 0.00281766 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91341 -0.00001 -0.00006 -0.00001 -0.00007 2.91334 R2 2.94493 0.00000 -0.00003 0.00000 -0.00003 2.94491 R3 2.91941 -0.00001 0.00017 -0.00004 0.00014 2.91955 R4 2.05880 0.00000 0.00000 0.00000 -0.00001 2.05879 R5 2.52460 0.00000 0.00003 -0.00001 0.00003 2.52463 R6 2.04844 0.00000 -0.00001 0.00001 0.00000 2.04844 R7 2.91137 0.00001 -0.00007 0.00005 -0.00002 2.91135 R8 2.04784 0.00000 0.00001 -0.00001 0.00000 2.04784 R9 2.94240 0.00000 -0.00008 0.00001 -0.00007 2.94233 R10 2.92239 -0.00001 0.00008 -0.00002 0.00006 2.92245 R11 2.05967 0.00000 0.00001 0.00001 0.00002 2.05969 R12 2.06741 0.00000 0.00001 -0.00001 0.00000 2.06741 R13 2.06991 0.00000 -0.00001 0.00001 0.00000 2.06992 R14 2.54958 0.00000 -0.00002 0.00001 -0.00001 2.54957 R15 2.79454 -0.00001 0.00009 0.00004 0.00013 2.79466 R16 2.79386 -0.00002 -0.00004 -0.00005 -0.00009 2.79377 R17 2.30108 0.00002 -0.00001 0.00002 0.00000 2.30108 R18 2.54700 0.00000 0.00007 0.00002 0.00009 2.54709 R19 2.73213 -0.00001 0.00001 -0.00001 -0.00001 2.73212 R20 2.86673 0.00000 -0.00001 0.00001 0.00000 2.86673 R21 2.06856 0.00000 0.00001 0.00000 0.00001 2.06857 R22 2.06944 0.00000 -0.00001 0.00000 -0.00001 2.06943 R23 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R24 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 R25 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R26 2.30000 0.00001 -0.00003 -0.00001 -0.00004 2.29996 R27 2.54472 -0.00002 -0.00002 -0.00004 -0.00007 2.54465 R28 2.73259 0.00000 0.00004 0.00001 0.00004 2.73264 R29 2.86672 0.00000 -0.00002 0.00001 -0.00001 2.86671 R30 2.06846 0.00000 0.00000 -0.00001 -0.00001 2.06845 R31 2.06953 0.00000 0.00000 0.00000 0.00001 2.06954 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R34 2.06863 0.00000 0.00001 0.00000 0.00001 2.06863 A1 1.72304 0.00000 0.00002 0.00004 0.00006 1.72310 A2 1.86398 0.00000 -0.00004 0.00003 0.00000 1.86398 A3 2.04097 0.00000 0.00006 -0.00001 0.00005 2.04101 A4 1.72092 0.00000 -0.00002 -0.00007 -0.00009 1.72083 A5 2.07564 0.00000 0.00005 0.00000 0.00004 2.07568 A6 1.99396 0.00000 -0.00007 0.00001 -0.00006 1.99390 A7 1.86955 0.00001 0.00000 0.00002 0.00002 1.86956 A8 2.17030 0.00000 0.00005 0.00001 0.00005 2.17035 A9 2.24138 -0.00001 -0.00003 -0.00003 -0.00006 2.24131 A10 1.86958 -0.00001 -0.00001 -0.00001 -0.00002 1.86957 A11 2.24520 0.00000 -0.00004 0.00002 -0.00002 2.24517 A12 2.16653 0.00000 0.00003 -0.00001 0.00003 2.16656 A13 1.72630 0.00000 0.00002 0.00005 0.00007 1.72636 A14 1.87191 0.00000 -0.00002 -0.00002 -0.00004 1.87187 A15 2.03099 0.00000 0.00000 0.00000 -0.00001 2.03099 A16 1.71278 0.00000 0.00003 -0.00007 -0.00004 1.71273 A17 2.00092 0.00000 0.00000 0.00002 0.00002 2.00094 A18 1.60772 0.00000 0.00003 0.00001 0.00004 1.60776 A19 1.97557 0.00000 -0.00003 0.00001 -0.00002 1.97555 A20 1.97826 0.00000 0.00002 0.00001 0.00003 1.97829 A21 1.97481 0.00000 -0.00003 -0.00002 -0.00005 1.97476 A22 1.98250 0.00000 0.00004 0.00000 0.00004 1.98255 A23 1.92750 0.00000 -0.00002 -0.00001 -0.00002 1.92747 A24 1.86426 0.00000 0.00000 0.00001 0.00001 1.86428 A25 2.10350 -0.00001 -0.00004 -0.00005 -0.00009 2.10341 A26 2.31330 0.00001 0.00001 0.00002 0.00003 2.31334 A27 1.86399 0.00000 -0.00003 0.00001 -0.00002 1.86396 A28 2.10744 -0.00001 0.00004 -0.00001 0.00002 2.10746 A29 2.31106 0.00001 -0.00001 0.00000 -0.00001 2.31104 A30 2.14391 0.00000 0.00001 0.00005 0.00006 2.14398 A31 1.97852 0.00000 0.00002 0.00000 0.00002 1.97854 A32 2.16015 0.00000 -0.00003 -0.00005 -0.00008 2.16007 A33 2.01891 -0.00001 -0.00001 0.00000 -0.00001 2.01890 A34 1.87566 0.00000 0.00002 0.00000 0.00002 1.87568 A35 1.89880 0.00000 0.00000 0.00000 0.00000 1.89879 A36 1.89836 0.00000 0.00003 0.00001 0.00004 1.89839 A37 1.95619 0.00000 -0.00003 0.00000 -0.00003 1.95616 A38 1.95723 0.00000 0.00000 -0.00001 -0.00001 1.95722 A39 1.87637 0.00000 -0.00002 0.00001 -0.00001 1.87637 A40 1.93603 0.00000 0.00003 0.00001 0.00004 1.93608 A41 1.91682 0.00000 -0.00004 0.00000 -0.00003 1.91679 A42 1.93713 0.00000 0.00000 -0.00002 -0.00002 1.93712 A43 1.89164 0.00000 0.00000 0.00000 0.00000 1.89164 A44 1.88995 0.00000 0.00002 0.00001 0.00003 1.88998 A45 1.89101 0.00000 -0.00002 0.00000 -0.00002 1.89099 A46 2.13758 -0.00001 -0.00010 -0.00002 -0.00012 2.13747 A47 1.97931 -0.00001 0.00004 0.00000 0.00004 1.97934 A48 2.16528 0.00001 0.00006 0.00002 0.00008 2.16536 A49 2.01858 0.00000 0.00000 0.00001 0.00001 2.01859 A50 1.87531 0.00000 0.00002 0.00000 0.00001 1.87533 A51 1.89938 0.00000 0.00001 -0.00001 0.00000 1.89938 A52 1.89718 0.00000 -0.00003 -0.00004 -0.00007 1.89711 A53 1.95688 0.00000 0.00000 0.00003 0.00002 1.95690 A54 1.95700 0.00000 0.00002 -0.00001 0.00001 1.95701 A55 1.87683 0.00000 -0.00001 0.00002 0.00002 1.87685 A56 1.91707 0.00000 -0.00001 0.00000 -0.00001 1.91706 A57 1.93721 0.00000 0.00006 0.00000 0.00007 1.93728 A58 1.93598 0.00000 -0.00005 0.00000 -0.00005 1.93593 A59 1.89158 0.00000 0.00000 0.00000 0.00001 1.89158 A60 1.89147 0.00000 0.00000 -0.00001 0.00000 1.89146 A61 1.88928 0.00000 -0.00001 -0.00001 -0.00001 1.88927 A62 3.75729 0.00000 0.00001 0.00005 0.00006 3.75735 A63 4.03774 0.00000 0.00001 -0.00006 -0.00005 4.03770 D1 -0.63089 0.00000 0.00009 -0.00001 0.00009 -0.63080 D2 2.57310 0.00000 -0.00009 0.00007 -0.00002 2.57308 D3 1.14574 0.00000 0.00007 -0.00006 0.00001 1.14575 D4 -1.93346 0.00000 -0.00011 0.00001 -0.00010 -1.93356 D5 -2.87920 0.00000 -0.00002 -0.00003 -0.00004 -2.87924 D6 0.32480 0.00000 -0.00020 0.00005 -0.00015 0.32464 D7 0.94062 0.00000 -0.00005 -0.00006 -0.00011 0.94051 D8 -1.09000 0.00000 -0.00002 -0.00005 -0.00007 -1.09007 D9 2.98054 0.00000 0.00001 -0.00005 -0.00004 2.98050 D10 -0.95477 0.00000 -0.00001 -0.00009 -0.00010 -0.95487 D11 -2.98539 0.00000 0.00002 -0.00007 -0.00006 -2.98545 D12 1.08515 0.00000 0.00005 -0.00008 -0.00003 1.08512 D13 -3.11766 0.00000 0.00007 -0.00004 0.00002 -3.11764 D14 1.13490 0.00000 0.00010 -0.00003 0.00007 1.13497 D15 -1.07775 0.00000 0.00013 -0.00003 0.00010 -1.07765 D16 -1.16046 0.00000 0.00002 0.00004 0.00006 -1.16040 D17 1.94552 0.00000 -0.00009 -0.00020 -0.00029 1.94523 D18 0.61770 0.00000 0.00003 0.00007 0.00010 0.61780 D19 -2.55951 0.00000 -0.00008 -0.00017 -0.00025 -2.55976 D20 2.83779 0.00000 0.00003 0.00002 0.00005 2.83784 D21 -0.33942 0.00000 -0.00008 -0.00022 -0.00030 -0.33972 D22 0.00612 0.00000 -0.00007 0.00006 -0.00001 0.00611 D23 -3.07102 0.00000 0.00023 -0.00005 0.00018 -3.07084 D24 3.08195 0.00000 0.00013 -0.00002 0.00011 3.08206 D25 0.00481 0.00000 0.00043 -0.00013 0.00030 0.00511 D26 0.62173 0.00000 0.00004 -0.00010 -0.00006 0.62167 D27 -1.14906 0.00000 0.00001 -0.00003 -0.00003 -1.14909 D28 2.86717 0.00000 0.00002 -0.00004 -0.00001 2.86716 D29 -2.58068 0.00000 -0.00025 0.00001 -0.00024 -2.58092 D30 1.93171 0.00000 -0.00028 0.00007 -0.00021 1.93151 D31 -0.33524 0.00000 -0.00026 0.00007 -0.00019 -0.33543 D32 -0.93840 0.00000 0.00001 0.00010 0.00011 -0.93829 D33 1.09288 0.00000 -0.00002 0.00011 0.00009 1.09297 D34 -2.97466 0.00000 -0.00003 0.00008 0.00004 -2.97462 D35 0.96411 0.00000 0.00000 0.00007 0.00007 0.96418 D36 2.99539 0.00000 -0.00003 0.00008 0.00005 2.99544 D37 -1.07215 0.00000 -0.00004 0.00005 0.00001 -1.07214 D38 1.12717 0.00000 0.00007 0.00002 0.00008 1.12725 D39 -1.95293 0.00000 0.00041 0.00031 0.00072 -1.95221 D40 -0.65337 0.00000 0.00004 -0.00001 0.00004 -0.65334 D41 2.54972 0.00000 0.00039 0.00029 0.00067 2.55039 D42 -2.87219 0.00000 0.00005 0.00001 0.00006 -2.87214 D43 0.33090 0.00000 0.00039 0.00030 0.00069 0.33159 D44 0.02167 0.00000 -0.00006 -0.00003 -0.00009 0.02158 D45 -3.07846 0.00000 0.00007 0.00024 0.00031 -3.07814 D46 3.09135 0.00000 -0.00046 -0.00038 -0.00084 3.09051 D47 -0.00878 0.00000 -0.00033 -0.00011 -0.00044 -0.00922 D48 0.57022 0.00000 0.00141 0.00114 0.00255 0.57277 D49 -2.52476 0.00000 0.00150 0.00117 0.00267 -2.52208 D50 -2.49144 0.00001 0.00186 0.00152 0.00338 -2.48806 D51 0.69677 0.00000 0.00195 0.00155 0.00350 0.70028 D52 0.50396 0.00000 -0.00137 -0.00128 -0.00265 0.50131 D53 -2.60155 -0.00001 -0.00139 -0.00141 -0.00280 -2.60435 D54 -2.68382 0.00000 -0.00151 -0.00159 -0.00310 -2.68692 D55 0.49385 -0.00001 -0.00154 -0.00171 -0.00325 0.49060 D56 -3.13345 0.00000 -0.00003 0.00009 0.00006 -3.13338 D57 0.04461 0.00000 -0.00005 -0.00004 -0.00010 0.04451 D58 -3.09367 0.00000 -0.00062 -0.00033 -0.00095 -3.09462 D59 -0.97207 0.00001 -0.00065 -0.00033 -0.00098 -0.97305 D60 1.06691 0.00001 -0.00065 -0.00032 -0.00097 1.06594 D61 1.04903 0.00000 0.00011 -0.00006 0.00006 1.04909 D62 3.13970 0.00000 0.00012 -0.00005 0.00007 3.13977 D63 -1.05289 0.00000 0.00007 -0.00006 0.00001 -1.05288 D64 -1.03628 0.00000 0.00012 -0.00005 0.00007 -1.03621 D65 1.05439 0.00000 0.00012 -0.00005 0.00008 1.05446 D66 -3.13821 0.00000 0.00008 -0.00006 0.00002 -3.13819 D67 3.13442 0.00000 0.00016 -0.00006 0.00011 3.13453 D68 -1.05809 0.00000 0.00017 -0.00005 0.00011 -1.05798 D69 1.03250 0.00000 0.00012 -0.00006 0.00006 1.03256 D70 -3.13357 0.00000 -0.00014 0.00003 -0.00010 -3.13367 D71 0.05550 0.00000 -0.00004 0.00007 0.00003 0.05553 D72 -3.07854 0.00001 0.00049 0.00055 0.00105 -3.07750 D73 -0.95599 0.00001 0.00050 0.00058 0.00108 -0.95490 D74 1.08321 0.00001 0.00048 0.00059 0.00106 1.08427 D75 -3.13934 0.00000 -0.00037 -0.00002 -0.00039 -3.13973 D76 -1.04783 0.00000 -0.00033 -0.00001 -0.00034 -1.04818 D77 1.05326 0.00000 -0.00033 -0.00002 -0.00035 1.05291 D78 1.05763 0.00000 -0.00038 -0.00002 -0.00041 1.05722 D79 -3.13405 0.00000 -0.00035 -0.00001 -0.00036 -3.13441 D80 -1.03296 0.00000 -0.00035 -0.00002 -0.00037 -1.03333 D81 -1.05576 0.00000 -0.00039 -0.00007 -0.00046 -1.05622 D82 1.03575 0.00000 -0.00035 -0.00006 -0.00041 1.03533 D83 3.13684 0.00000 -0.00035 -0.00007 -0.00042 3.13642 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011261 0.001800 NO RMS Displacement 0.002818 0.001200 NO Predicted change in Energy=-5.753211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047888 0.043266 -0.008499 2 6 0 0.094330 -0.041414 1.524262 3 6 0 1.391066 -0.223048 1.789430 4 6 0 2.130417 -0.252820 0.438143 5 6 0 1.276428 0.800273 -0.327357 6 1 0 1.321066 1.797576 0.120172 7 1 0 1.500185 0.851326 -1.398396 8 6 0 1.652332 -1.513988 -0.318515 9 6 0 0.337823 -1.343402 -0.569990 10 6 0 -0.680210 -2.217263 -1.190992 11 8 0 -1.670306 -1.782923 -1.751169 12 8 0 -0.423472 -3.531252 -1.035277 13 6 0 -1.383174 -4.432169 -1.633266 14 6 0 -0.954549 -5.846590 -1.291206 15 1 0 -0.933115 -5.997319 -0.207204 16 1 0 -1.659404 -6.563753 -1.725855 17 1 0 0.043321 -6.060674 -1.687638 18 1 0 -2.378261 -4.197772 -1.241985 19 1 0 -1.404602 -4.257399 -2.714111 20 6 0 2.577942 -2.642357 -0.557462 21 8 0 3.458878 -2.942154 0.226997 22 8 0 2.381742 -3.253792 -1.741062 23 6 0 3.254982 -4.372026 -2.020459 24 6 0 2.938179 -4.857351 -3.422378 25 1 0 3.579138 -5.709162 -3.674637 26 1 0 1.893712 -5.176179 -3.500501 27 1 0 3.110864 -4.065695 -4.158430 28 1 0 4.293995 -4.041625 -1.923600 29 1 0 3.083852 -5.147944 -1.266787 30 1 0 3.212558 -0.128177 0.475601 31 1 0 1.869160 -0.387491 2.747931 32 1 0 -0.738252 -0.018244 2.218019 33 1 0 -0.986665 0.437470 -0.396099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541672 0.000000 3 C 2.318202 1.335975 0.000000 4 C 2.243249 2.317325 1.540618 0.000000 5 C 1.558377 2.352506 2.353958 1.557014 0.000000 6 H 2.228945 2.618823 2.621878 2.227169 1.094024 7 H 2.231883 3.363828 3.365772 2.233653 1.095353 8 C 2.326349 2.826954 2.485602 1.546493 2.344608 9 C 1.544957 2.477973 2.816270 2.327894 2.352699 10 C 2.628329 3.564664 4.141255 3.796411 3.698624 11 O 3.000684 4.107948 4.933665 4.645406 4.169338 12 O 3.737983 4.358707 4.713357 4.409244 4.706689 13 C 4.944934 5.606400 6.093271 5.839778 6.013096 14 C 6.095718 6.536595 6.827624 6.618000 7.077221 15 H 6.108337 6.287004 6.536863 6.542245 7.148690 16 H 7.014199 7.495315 7.865566 7.672907 8.050079 17 H 6.331343 6.822784 6.927069 6.527333 7.102359 18 H 4.993850 5.571458 6.260650 6.222030 6.258894 19 H 5.258966 6.163208 6.661353 6.202396 6.201980 20 C 3.795907 4.155334 3.573462 2.627050 3.687626 21 O 4.611464 4.627890 3.756405 3.006976 4.367626 22 O 4.446962 5.119958 4.757229 3.717248 4.433478 23 C 5.869560 6.427204 5.933249 4.927192 5.790850 24 C 6.677365 7.466590 7.143757 6.062821 6.659525 25 H 7.725692 8.443684 8.046188 6.984656 7.673298 26 H 6.573165 7.406202 7.264264 6.309390 6.794694 27 H 6.639517 7.588629 7.287021 6.052088 6.459095 28 H 6.261461 6.747342 6.065898 4.961244 5.924329 29 H 6.191910 6.542465 6.038260 5.270490 6.287337 30 H 3.300644 3.290982 2.247884 1.089940 2.292458 31 H 3.385045 2.183382 1.083669 2.328414 3.349554 32 H 2.331903 1.083988 2.181657 3.384117 3.347812 33 H 1.089464 2.255142 3.296426 3.299797 2.293020 6 7 8 9 10 6 H 0.000000 7 H 1.798200 0.000000 8 C 3.356880 2.604612 0.000000 9 C 3.362861 2.618048 1.349175 0.000000 10 C 4.673670 3.770064 2.587772 1.478401 0.000000 11 O 5.026947 4.137117 3.628325 2.370853 1.217678 12 O 5.724936 4.799928 2.981957 2.362784 1.347860 13 C 7.014071 6.023641 4.411196 3.692272 2.365496 14 C 8.099611 7.134374 5.149117 4.740157 3.641060 15 H 8.120893 7.365041 5.176600 4.837959 3.914156 16 H 9.066578 8.066823 6.200671 5.707627 4.487412 17 H 8.164123 7.069785 5.013558 4.856801 3.942329 18 H 7.175284 6.368690 4.929622 3.997014 2.609290 19 H 7.219775 6.022289 4.755001 4.015555 2.647034 20 C 4.663897 3.751607 1.478873 2.589512 3.346284 21 O 5.200644 4.568246 2.366611 3.596134 4.434885 22 O 5.486853 4.212667 2.362752 3.032920 3.279104 23 C 6.810751 5.545240 3.692354 4.448172 4.562538 24 C 7.710563 6.225217 4.739772 5.219751 5.004187 25 H 8.709225 7.248678 5.707506 6.261375 6.041846 26 H 7.878481 6.395665 4.857463 5.069405 4.551274 27 H 7.475812 5.864228 4.835645 5.289379 5.156998 28 H 6.863788 5.658815 3.992947 4.976340 5.348619 29 H 7.298721 6.206172 4.019217 4.743495 4.771038 30 H 2.722609 2.720939 2.232800 3.291524 4.721806 31 H 3.461220 4.343136 3.274004 3.777215 5.036116 32 H 3.455279 4.341107 3.792908 3.269094 4.057143 33 H 2.728012 2.712988 3.283065 2.226210 2.788078 11 12 13 14 15 11 O 0.000000 12 O 2.263570 0.000000 13 C 2.667367 1.445777 0.000000 14 C 4.151778 2.389212 1.517007 0.000000 15 H 4.548451 2.650835 2.164694 1.094641 0.000000 16 H 4.780909 3.346713 2.151401 1.095474 1.776132 17 H 4.608655 2.653572 2.165611 1.094868 1.774578 18 H 2.567482 2.075615 1.094642 2.178986 2.529345 19 H 2.668499 2.075666 1.095094 2.180077 3.087751 20 C 4.495684 3.166533 4.477859 4.825348 4.868879 21 O 5.618317 4.124684 5.396869 5.497184 5.367697 22 O 4.310760 2.905916 3.946490 4.249213 4.568144 23 C 5.570855 3.899809 4.654678 4.519547 4.844546 24 C 5.786465 4.330992 4.696359 4.546847 5.159825 25 H 6.831672 5.265967 5.515655 5.123861 5.697943 26 H 5.222698 3.761976 3.844230 3.666474 4.417129 27 H 5.819410 4.746708 5.167894 5.283951 5.974707 28 H 6.379996 4.827432 5.697988 5.586147 5.838959 29 H 5.844657 3.868930 4.538829 4.098462 4.240305 30 H 5.615963 5.204266 6.640212 7.292917 7.218010 31 H 5.892108 5.426975 6.792053 7.354572 6.932225 32 H 4.442665 4.798359 5.893306 6.806693 6.455155 33 H 2.689558 4.059124 5.039959 6.347571 6.437783 16 17 18 19 20 16 H 0.000000 17 H 1.775901 0.000000 18 H 2.519672 3.087567 0.000000 19 H 2.522071 2.530204 1.765991 0.000000 20 C 5.890466 4.403009 5.239450 4.808342 0.000000 21 O 6.567071 5.005699 6.148714 5.833818 1.217088 22 O 5.223690 3.653717 4.878300 4.036144 1.346573 23 C 5.389030 3.643771 5.689447 4.712326 2.364423 24 C 5.189197 3.582947 5.783917 4.440870 3.639192 25 H 5.654237 4.071084 6.610046 5.279005 4.486031 26 H 4.207061 2.737289 4.930308 3.513039 3.943337 27 H 5.908736 4.415265 6.217201 4.744706 3.908563 28 H 6.468632 4.711737 6.708799 5.757211 2.601754 29 H 4.971291 3.202346 5.544197 4.799380 2.652745 30 H 8.366544 7.065280 7.125234 6.967274 2.791246 31 H 8.403079 7.429196 6.962633 7.451685 4.063547 32 H 7.697165 7.237124 5.668308 6.537612 5.058301 33 H 7.158068 6.704835 4.912996 5.252584 4.713575 21 22 23 24 25 21 O 0.000000 22 O 2.265083 0.000000 23 C 2.671548 1.446048 0.000000 24 C 4.154160 2.389109 1.516998 0.000000 25 H 4.784721 3.346836 2.151585 1.095466 0.000000 26 H 4.618967 2.651296 2.165697 1.094836 1.776247 27 H 4.540422 2.652257 2.164608 1.094674 1.776041 28 H 2.555646 2.076225 1.094575 2.179445 2.521474 29 H 2.690269 2.075020 1.095151 2.179963 2.521511 30 H 2.835656 3.920883 4.923654 6.134705 6.964643 31 H 3.925380 5.350652 6.366676 7.693839 8.514317 32 H 5.489018 5.989780 7.270903 8.291392 9.260119 33 H 5.618982 5.174989 6.615237 7.252440 8.329253 26 27 28 29 30 26 H 0.000000 27 H 1.774120 0.000000 28 H 3.087910 2.528802 0.000000 29 H 2.531148 3.087651 1.766294 0.000000 30 H 6.559807 6.081828 4.716010 5.315124 0.000000 31 H 7.872423 7.922678 6.407474 6.344710 2.652442 32 H 8.138366 8.476830 7.659250 7.284654 4.319376 33 H 7.031852 7.157050 7.090904 6.965921 4.325886 31 32 33 31 H 0.000000 32 H 2.686214 0.000000 33 H 4.326802 2.665145 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.537727 -0.922176 0.534282 2 6 0 3.214459 -0.758964 -0.841271 3 6 0 3.142217 0.535442 -1.163952 4 6 0 2.424815 1.252515 -0.004363 5 6 0 2.992860 0.419953 1.182422 6 1 0 4.078964 0.502508 1.284653 7 1 0 2.501715 0.628593 2.139001 8 6 0 0.971997 0.723784 0.033081 9 6 0 1.041997 -0.588516 0.338434 10 6 0 0.011506 -1.642724 0.449811 11 8 0 0.147461 -2.627379 1.153167 12 8 0 -1.063142 -1.424603 -0.333949 13 6 0 -2.107840 -2.420999 -0.256042 14 6 0 -3.183950 -2.031335 -1.251764 15 1 0 -2.781588 -1.997832 -2.269222 16 1 0 -3.997231 -2.764796 -1.225852 17 1 0 -3.600053 -1.046860 -1.014274 18 1 0 -1.676711 -3.402141 -0.479042 19 1 0 -2.487744 -2.453701 0.770522 20 6 0 -0.158939 1.610041 -0.317058 21 8 0 -0.063608 2.493257 -1.149010 22 8 0 -1.266997 1.376629 0.411630 23 6 0 -2.407236 2.210237 0.101779 24 6 0 -3.509041 1.856840 1.082808 25 1 0 -4.396204 2.467015 0.881130 26 1 0 -3.788517 0.801878 0.995552 27 1 0 -3.189412 2.042656 2.113158 28 1 0 -2.108276 3.260399 0.178451 29 1 0 -2.704554 2.026737 -0.936145 30 1 0 2.514109 2.338459 0.022468 31 1 0 3.454972 1.022962 -2.079838 32 1 0 3.605347 -1.579589 -1.431873 33 1 0 2.722044 -1.854122 1.067608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032641 0.3941250 0.2807092 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9752483571 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000085 -0.000287 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870879219 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000002048 -0.000056817 -0.000023955 2 6 0.000026371 0.000031550 -0.000005722 3 6 -0.000037916 -0.000018419 0.000022358 4 6 0.000017161 -0.000021205 -0.000011763 5 6 -0.000017452 0.000022144 0.000001398 6 1 -0.000001514 0.000002842 0.000000798 7 1 -0.000001421 -0.000000813 0.000002999 8 6 -0.000001136 -0.000014980 -0.000008784 9 6 0.000000067 0.000019244 0.000001371 10 6 0.000017170 -0.000016003 0.000038565 11 8 -0.000028871 0.000010246 -0.000015174 12 8 0.000006729 0.000004577 -0.000017811 13 6 -0.000003013 0.000012025 0.000015558 14 6 0.000000465 -0.000005718 -0.000003092 15 1 0.000002001 0.000000488 -0.000001830 16 1 0.000001868 -0.000005107 0.000001376 17 1 0.000003828 0.000001524 -0.000002214 18 1 0.000007379 0.000002845 -0.000003680 19 1 0.000008078 -0.000004147 -0.000005853 20 6 -0.000000812 0.000012471 -0.000028059 21 8 0.000007976 0.000000364 0.000018994 22 8 -0.000018469 0.000003081 0.000015752 23 6 0.000015885 0.000013524 0.000005272 24 6 0.000001156 0.000008336 -0.000000864 25 1 0.000002891 0.000001555 0.000000875 26 1 0.000000382 0.000002642 0.000002396 27 1 0.000002451 -0.000001808 -0.000000632 28 1 -0.000003459 0.000000801 0.000003463 29 1 -0.000003737 -0.000005231 -0.000004488 30 1 -0.000002824 -0.000002483 0.000002087 31 1 0.000003087 0.000011970 -0.000004542 32 1 -0.000006988 -0.000013210 0.000000085 33 1 0.000004714 0.000003715 0.000005116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056817 RMS 0.000013320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034158 RMS 0.000006634 Search for a local minimum. Step number 19 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= 1.08D-07 DEPred=-5.75D-08 R=-1.89D+00 Trust test=-1.89D+00 RLast= 9.13D-03 DXMaxT set to 2.17D-01 ITU= -1 -1 0 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00051 0.00361 0.00442 0.00562 0.00648 Eigenvalues --- 0.00918 0.01035 0.01104 0.01648 0.01719 Eigenvalues --- 0.01935 0.02431 0.02461 0.02486 0.02963 Eigenvalues --- 0.03898 0.04492 0.04769 0.05336 0.05345 Eigenvalues --- 0.05554 0.05628 0.05632 0.05651 0.05670 Eigenvalues --- 0.05743 0.05772 0.06299 0.06526 0.06563 Eigenvalues --- 0.06656 0.07042 0.09101 0.09928 0.11333 Eigenvalues --- 0.11388 0.12275 0.13222 0.13617 0.13709 Eigenvalues --- 0.15861 0.15940 0.15990 0.15997 0.16004 Eigenvalues --- 0.16036 0.16100 0.16321 0.17558 0.20691 Eigenvalues --- 0.21069 0.21785 0.21904 0.22391 0.22590 Eigenvalues --- 0.23912 0.24614 0.25007 0.25067 0.25364 Eigenvalues --- 0.26839 0.27948 0.28491 0.29730 0.30487 Eigenvalues --- 0.30800 0.31436 0.33052 0.34043 0.34123 Eigenvalues --- 0.34537 0.34650 0.34664 0.34690 0.34705 Eigenvalues --- 0.34731 0.34777 0.34839 0.34893 0.35039 Eigenvalues --- 0.35088 0.35660 0.35766 0.36026 0.39602 Eigenvalues --- 0.40036 0.42479 0.50157 0.54848 0.56231 Eigenvalues --- 0.62793 0.89120 0.95220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.38052538D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.27011 -0.89002 -1.04749 0.63299 0.03441 Iteration 1 RMS(Cart)= 0.00471141 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91334 0.00000 -0.00014 0.00004 -0.00009 2.91324 R2 2.94491 0.00000 -0.00004 0.00001 -0.00003 2.94488 R3 2.91955 -0.00003 0.00015 -0.00008 0.00007 2.91962 R4 2.05879 -0.00001 -0.00002 0.00000 -0.00002 2.05877 R5 2.52463 -0.00002 0.00002 0.00000 0.00002 2.52465 R6 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R7 2.91135 0.00002 -0.00004 0.00004 0.00000 2.91135 R8 2.04784 0.00000 0.00000 -0.00001 -0.00001 2.04783 R9 2.94233 0.00001 -0.00007 0.00003 -0.00004 2.94229 R10 2.92245 -0.00001 0.00004 0.00004 0.00007 2.92252 R11 2.05969 0.00000 0.00001 0.00001 0.00002 2.05971 R12 2.06741 0.00000 0.00002 -0.00001 0.00001 2.06742 R13 2.06992 0.00000 0.00000 0.00000 -0.00001 2.06991 R14 2.54957 -0.00001 -0.00003 0.00001 -0.00002 2.54956 R15 2.79466 -0.00002 0.00011 0.00004 0.00015 2.79481 R16 2.79377 -0.00002 -0.00012 -0.00002 -0.00015 2.79362 R17 2.30108 0.00003 0.00002 0.00002 0.00004 2.30112 R18 2.54709 -0.00001 0.00011 0.00000 0.00011 2.54720 R19 2.73212 -0.00001 -0.00002 -0.00003 -0.00004 2.73208 R20 2.86673 0.00000 0.00000 0.00001 0.00002 2.86674 R21 2.06857 -0.00001 0.00000 0.00000 0.00000 2.06857 R22 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R23 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R24 2.07014 0.00000 0.00001 0.00000 0.00000 2.07015 R25 2.06900 0.00000 0.00000 -0.00001 -0.00001 2.06899 R26 2.29996 0.00002 -0.00003 0.00000 -0.00003 2.29993 R27 2.54465 -0.00002 -0.00010 -0.00003 -0.00012 2.54453 R28 2.73264 -0.00001 0.00007 -0.00001 0.00005 2.73269 R29 2.86671 0.00000 -0.00001 0.00000 -0.00002 2.86670 R30 2.06845 0.00000 -0.00002 -0.00001 -0.00003 2.06842 R31 2.06954 0.00000 0.00001 0.00000 0.00002 2.06955 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R34 2.06863 0.00000 0.00000 0.00000 0.00000 2.06864 A1 1.72310 0.00000 0.00005 -0.00008 -0.00003 1.72307 A2 1.86398 0.00000 0.00001 0.00004 0.00005 1.86403 A3 2.04101 0.00000 0.00007 -0.00006 0.00001 2.04102 A4 1.72083 0.00000 -0.00007 0.00006 0.00000 1.72083 A5 2.07568 0.00000 0.00001 0.00001 0.00002 2.07570 A6 1.99390 0.00000 -0.00008 0.00004 -0.00004 1.99386 A7 1.86956 0.00001 0.00003 0.00001 0.00004 1.86960 A8 2.17035 -0.00001 0.00007 -0.00003 0.00004 2.17040 A9 2.24131 0.00000 -0.00010 0.00002 -0.00009 2.24123 A10 1.86957 0.00000 -0.00004 0.00000 -0.00004 1.86953 A11 2.24517 0.00001 -0.00001 0.00006 0.00004 2.24522 A12 2.16656 0.00000 0.00005 -0.00005 -0.00001 2.16655 A13 1.72636 0.00000 0.00008 -0.00008 0.00000 1.72636 A14 1.87187 0.00000 -0.00006 0.00002 -0.00004 1.87183 A15 2.03099 0.00000 0.00000 -0.00002 -0.00003 2.03096 A16 1.71273 0.00000 -0.00001 0.00002 0.00002 1.71275 A17 2.00094 0.00000 -0.00003 0.00006 0.00003 2.00097 A18 1.60776 -0.00001 0.00001 0.00001 0.00002 1.60778 A19 1.97555 0.00001 -0.00003 0.00003 0.00000 1.97556 A20 1.97829 0.00000 0.00004 -0.00001 0.00004 1.97832 A21 1.97476 0.00000 -0.00005 -0.00002 -0.00006 1.97469 A22 1.98255 0.00000 0.00006 -0.00003 0.00004 1.98258 A23 1.92747 0.00000 -0.00004 0.00001 -0.00003 1.92745 A24 1.86428 0.00000 0.00001 0.00000 0.00001 1.86428 A25 2.10341 0.00000 -0.00016 0.00000 -0.00016 2.10325 A26 2.31334 0.00000 0.00010 -0.00001 0.00008 2.31342 A27 1.86396 0.00001 -0.00003 0.00002 -0.00002 1.86395 A28 2.10746 -0.00001 -0.00003 0.00001 -0.00002 2.10744 A29 2.31104 0.00000 0.00005 -0.00004 0.00000 2.31105 A30 2.14398 0.00001 0.00006 0.00003 0.00009 2.14407 A31 1.97854 -0.00001 0.00004 0.00001 0.00004 1.97859 A32 2.16007 0.00000 -0.00009 -0.00004 -0.00013 2.15994 A33 2.01890 -0.00001 -0.00003 0.00000 -0.00003 2.01887 A34 1.87568 0.00000 0.00002 0.00001 0.00004 1.87572 A35 1.89879 0.00000 0.00001 -0.00004 -0.00003 1.89877 A36 1.89839 0.00000 0.00003 0.00001 0.00003 1.89843 A37 1.95616 0.00000 0.00000 -0.00001 -0.00001 1.95615 A38 1.95722 0.00000 -0.00006 0.00002 -0.00004 1.95718 A39 1.87637 0.00000 0.00000 0.00001 0.00001 1.87638 A40 1.93608 0.00000 0.00004 0.00000 0.00004 1.93611 A41 1.91679 0.00001 -0.00002 0.00001 -0.00001 1.91678 A42 1.93712 0.00000 -0.00003 -0.00002 -0.00004 1.93707 A43 1.89164 0.00000 0.00000 0.00000 0.00000 1.89163 A44 1.88998 0.00000 0.00003 0.00001 0.00004 1.89002 A45 1.89099 0.00000 -0.00002 0.00000 -0.00002 1.89097 A46 2.13747 0.00000 -0.00017 -0.00003 -0.00019 2.13727 A47 1.97934 -0.00002 0.00005 -0.00002 0.00002 1.97937 A48 2.16536 0.00002 0.00011 0.00004 0.00016 2.16552 A49 2.01859 0.00000 0.00002 0.00001 0.00003 2.01861 A50 1.87533 -0.00001 0.00001 -0.00002 -0.00001 1.87531 A51 1.89938 0.00000 0.00004 -0.00001 0.00003 1.89941 A52 1.89711 0.00000 -0.00009 -0.00001 -0.00011 1.89701 A53 1.95690 0.00000 0.00005 0.00002 0.00007 1.95697 A54 1.95701 0.00000 -0.00003 0.00000 -0.00003 1.95698 A55 1.87685 0.00000 0.00003 0.00002 0.00005 1.87690 A56 1.91706 0.00000 -0.00001 -0.00001 -0.00002 1.91704 A57 1.93728 0.00000 0.00008 -0.00002 0.00006 1.93734 A58 1.93593 0.00000 -0.00006 0.00002 -0.00004 1.93589 A59 1.89158 0.00000 0.00001 0.00001 0.00001 1.89160 A60 1.89146 0.00000 -0.00001 0.00001 -0.00001 1.89146 A61 1.88927 0.00000 -0.00001 -0.00001 -0.00002 1.88925 A62 3.75735 0.00000 0.00008 -0.00011 -0.00003 3.75732 A63 4.03770 0.00000 -0.00010 0.00009 -0.00001 4.03768 D1 -0.63080 -0.00001 0.00000 -0.00005 -0.00005 -0.63085 D2 2.57308 0.00000 0.00001 0.00000 0.00001 2.57309 D3 1.14575 -0.00001 -0.00005 -0.00001 -0.00006 1.14569 D4 -1.93356 0.00000 -0.00004 0.00004 0.00001 -1.93355 D5 -2.87924 0.00000 -0.00009 0.00003 -0.00006 -2.87930 D6 0.32464 0.00001 -0.00008 0.00008 0.00000 0.32464 D7 0.94051 0.00001 -0.00008 0.00010 0.00002 0.94053 D8 -1.09007 0.00000 -0.00002 0.00010 0.00008 -1.08999 D9 2.98050 0.00000 0.00001 0.00007 0.00008 2.98058 D10 -0.95487 0.00000 -0.00008 0.00006 -0.00002 -0.95489 D11 -2.98545 0.00000 -0.00003 0.00007 0.00004 -2.98541 D12 1.08512 0.00000 0.00001 0.00004 0.00004 1.08516 D13 -3.11764 0.00000 0.00006 -0.00004 0.00002 -3.11762 D14 1.13497 0.00000 0.00011 -0.00003 0.00008 1.13505 D15 -1.07765 0.00000 0.00015 -0.00007 0.00008 -1.07757 D16 -1.16040 0.00000 0.00006 0.00002 0.00008 -1.16031 D17 1.94523 0.00000 -0.00034 -0.00030 -0.00064 1.94460 D18 0.61780 0.00000 0.00009 -0.00003 0.00006 0.61786 D19 -2.55976 0.00000 -0.00030 -0.00036 -0.00066 -2.56041 D20 2.83784 0.00000 0.00002 0.00004 0.00006 2.83790 D21 -0.33972 0.00000 -0.00037 -0.00028 -0.00066 -0.34037 D22 0.00611 0.00000 0.00007 0.00000 0.00007 0.00618 D23 -3.07084 0.00000 0.00016 -0.00008 0.00008 -3.07076 D24 3.08206 0.00000 0.00007 -0.00006 0.00001 3.08207 D25 0.00511 -0.00001 0.00016 -0.00014 0.00002 0.00514 D26 0.62167 0.00000 -0.00010 0.00005 -0.00006 0.62161 D27 -1.14909 0.00000 -0.00011 0.00004 -0.00007 -1.14915 D28 2.86716 0.00000 -0.00001 -0.00004 -0.00005 2.86711 D29 -2.58092 0.00000 -0.00020 0.00013 -0.00007 -2.58099 D30 1.93151 0.00001 -0.00020 0.00012 -0.00008 1.93143 D31 -0.33543 0.00000 -0.00010 0.00004 -0.00006 -0.33549 D32 -0.93829 0.00000 0.00011 -0.00010 0.00001 -0.93829 D33 1.09297 0.00000 0.00007 -0.00006 0.00001 1.09298 D34 -2.97462 0.00000 0.00003 -0.00009 -0.00005 -2.97467 D35 0.96418 0.00000 0.00006 -0.00009 -0.00003 0.96415 D36 2.99544 0.00000 0.00002 -0.00005 -0.00003 2.99541 D37 -1.07214 0.00000 -0.00002 -0.00008 -0.00009 -1.07224 D38 1.12725 -0.00001 0.00010 -0.00002 0.00008 1.12733 D39 -1.95221 0.00000 0.00089 0.00020 0.00109 -1.95112 D40 -0.65334 0.00000 0.00004 0.00005 0.00009 -0.65325 D41 2.55039 0.00000 0.00082 0.00027 0.00109 2.55148 D42 -2.87214 0.00000 0.00002 0.00001 0.00003 -2.87210 D43 0.33159 0.00000 0.00081 0.00023 0.00104 0.33263 D44 0.02158 0.00000 -0.00009 0.00000 -0.00009 0.02149 D45 -3.07814 0.00000 0.00038 0.00037 0.00074 -3.07740 D46 3.09051 0.00000 -0.00102 -0.00026 -0.00128 3.08923 D47 -0.00922 0.00000 -0.00056 0.00011 -0.00044 -0.00966 D48 0.57277 0.00000 0.00284 0.00126 0.00411 0.57687 D49 -2.52208 0.00000 0.00292 0.00137 0.00429 -2.51779 D50 -2.48806 0.00000 0.00388 0.00155 0.00542 -2.48264 D51 0.70028 0.00000 0.00395 0.00165 0.00560 0.70588 D52 0.50131 0.00000 -0.00336 -0.00140 -0.00476 0.49656 D53 -2.60435 -0.00001 -0.00364 -0.00139 -0.00504 -2.60939 D54 -2.68692 0.00000 -0.00388 -0.00181 -0.00569 -2.69261 D55 0.49060 -0.00001 -0.00416 -0.00181 -0.00597 0.48463 D56 -3.13338 0.00000 0.00012 -0.00007 0.00006 -3.13333 D57 0.04451 0.00000 -0.00017 -0.00007 -0.00023 0.04428 D58 -3.09462 0.00000 -0.00053 -0.00034 -0.00087 -3.09549 D59 -0.97305 0.00001 -0.00050 -0.00037 -0.00087 -0.97392 D60 1.06594 0.00001 -0.00048 -0.00038 -0.00086 1.06509 D61 1.04909 0.00000 0.00012 -0.00019 -0.00007 1.04902 D62 3.13977 0.00000 0.00012 -0.00018 -0.00006 3.13971 D63 -1.05288 0.00000 0.00007 -0.00019 -0.00012 -1.05300 D64 -1.03621 0.00000 0.00008 -0.00014 -0.00005 -1.03627 D65 1.05446 0.00000 0.00009 -0.00013 -0.00004 1.05442 D66 -3.13819 0.00000 0.00004 -0.00014 -0.00010 -3.13829 D67 3.13453 0.00000 0.00013 -0.00016 -0.00003 3.13450 D68 -1.05798 0.00000 0.00013 -0.00015 -0.00002 -1.05800 D69 1.03256 0.00000 0.00008 -0.00016 -0.00008 1.03248 D70 -3.13367 0.00000 -0.00009 -0.00006 -0.00015 -3.13383 D71 0.05553 0.00000 0.00000 0.00005 0.00004 0.05557 D72 -3.07750 0.00000 0.00173 0.00048 0.00222 -3.07528 D73 -0.95490 0.00001 0.00182 0.00049 0.00231 -0.95259 D74 1.08427 0.00001 0.00182 0.00050 0.00233 1.08660 D75 -3.13973 0.00000 -0.00049 0.00020 -0.00029 -3.14002 D76 -1.04818 0.00000 -0.00043 0.00019 -0.00024 -1.04842 D77 1.05291 0.00000 -0.00043 0.00018 -0.00025 1.05266 D78 1.05722 0.00000 -0.00057 0.00021 -0.00036 1.05686 D79 -3.13441 0.00000 -0.00051 0.00020 -0.00031 -3.13472 D80 -1.03333 0.00000 -0.00051 0.00020 -0.00032 -1.03364 D81 -1.05622 0.00000 -0.00062 0.00017 -0.00045 -1.05667 D82 1.03533 0.00000 -0.00056 0.00016 -0.00041 1.03493 D83 3.13642 0.00000 -0.00056 0.00015 -0.00041 3.13601 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.018074 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-6.896885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047870 0.044325 -0.008803 2 6 0 0.095822 -0.038552 1.523869 3 6 0 1.392660 -0.221024 1.788007 4 6 0 2.130630 -0.253061 0.436016 5 6 0 1.276761 0.799799 -0.329900 6 1 0 1.322729 1.797590 0.116416 7 1 0 1.499495 0.849426 -1.401216 8 6 0 1.650689 -1.514802 -0.318587 9 6 0 0.336099 -1.343382 -0.569025 10 6 0 -0.683425 -2.217398 -1.187170 11 8 0 -1.676622 -1.783437 -1.742171 12 8 0 -0.424078 -3.531398 -1.035428 13 6 0 -1.385184 -4.432382 -1.631004 14 6 0 -0.952361 -5.846989 -1.295016 15 1 0 -0.925091 -6.000672 -0.211560 16 1 0 -1.658195 -6.564187 -1.728018 17 1 0 0.043809 -6.058221 -1.697202 18 1 0 -2.378675 -4.200817 -1.234028 19 1 0 -1.412417 -4.254738 -2.711250 20 6 0 2.574934 -2.644765 -0.555764 21 8 0 3.452812 -2.946784 0.231239 22 8 0 2.381386 -3.254577 -1.740564 23 6 0 3.253509 -4.374098 -2.018428 24 6 0 2.942426 -4.855330 -3.423028 25 1 0 3.582922 -5.707770 -3.674341 26 1 0 1.897720 -5.171885 -3.506976 27 1 0 3.120200 -4.062183 -4.156260 28 1 0 4.292761 -4.046300 -1.915653 29 1 0 3.076843 -5.151427 -1.267478 30 1 0 3.212924 -0.129284 0.472268 31 1 0 1.871572 -0.384758 2.746215 32 1 0 -0.736011 -0.013817 2.218473 33 1 0 -0.986695 0.438828 -0.395953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541623 0.000000 3 C 2.318203 1.335985 0.000000 4 C 2.243248 2.317301 1.540618 0.000000 5 C 1.558361 2.352427 2.353941 1.556995 0.000000 6 H 2.228937 2.618711 2.621814 2.227110 1.094029 7 H 2.231891 3.363767 3.365772 2.233659 1.095350 8 C 2.326359 2.826937 2.485594 1.546531 2.344638 9 C 1.544995 2.478006 2.816311 2.327927 2.352711 10 C 2.628283 3.564313 4.140932 3.796348 3.698745 11 O 2.999685 4.105264 4.931915 4.645612 4.170142 12 O 3.739156 4.361224 4.714966 4.408988 4.706367 13 C 4.945792 5.608239 6.094391 5.839541 6.012864 14 C 6.097543 6.540851 6.830494 6.617653 7.076738 15 H 6.111679 6.292920 6.540227 6.541545 7.149025 16 H 7.015789 7.499017 7.868029 7.672584 8.049658 17 H 6.332470 6.827475 6.931014 6.527275 7.100853 18 H 4.995504 5.572574 6.260545 6.221547 6.259857 19 H 5.258056 6.163378 6.662028 6.202570 6.200874 20 C 3.795981 4.154903 3.572892 2.627029 3.687992 21 O 4.610762 4.625807 3.754666 3.007697 4.368862 22 O 4.447813 5.120854 4.757188 3.716110 4.432621 23 C 5.870278 6.427738 5.932936 4.926266 5.790325 24 C 6.678729 7.468353 7.143770 6.060702 6.657504 25 H 7.726928 8.445193 8.046047 6.982695 7.671513 26 H 6.575058 7.409949 7.266564 6.308428 6.792673 27 H 6.640894 7.589488 7.285136 6.047946 6.455862 28 H 6.261818 6.745862 6.063037 4.959216 5.924149 29 H 6.192248 6.543668 6.039978 5.271735 6.287800 30 H 3.300658 3.290961 2.247875 1.089952 2.292465 31 H 3.385040 2.183409 1.083664 2.328406 3.349546 32 H 2.331883 1.083989 2.181623 3.384083 3.347749 33 H 1.089454 2.255094 3.296425 3.299787 2.293010 6 7 8 9 10 6 H 0.000000 7 H 1.798185 0.000000 8 C 3.356893 2.604712 0.000000 9 C 3.362882 2.618098 1.349167 0.000000 10 C 4.673770 3.770460 2.587695 1.478322 0.000000 11 O 5.027346 4.139558 3.629015 2.370857 1.217698 12 O 5.725050 4.798495 2.980802 2.362799 1.347918 13 C 7.014188 6.022597 4.410355 3.692227 2.365504 14 C 8.099862 7.131960 5.147536 4.740219 3.641138 15 H 8.122386 7.363270 5.173889 4.838257 3.914509 16 H 9.066817 8.064705 6.199315 5.707652 4.487457 17 H 8.163248 7.065566 5.012514 4.856741 3.942198 18 H 7.176697 6.369702 4.928334 3.997144 2.609601 19 H 7.218545 6.020624 4.755491 4.015275 2.646696 20 C 4.664157 3.752430 1.478952 2.589625 3.346374 21 O 5.201877 4.570730 2.366544 3.595167 4.433097 22 O 5.485756 4.211381 2.362785 3.034530 3.282538 23 C 6.809935 5.544612 3.692434 4.449415 4.565282 24 C 7.707946 6.222059 4.739754 5.222266 5.010443 25 H 8.706821 7.246004 5.707502 6.263604 6.047349 26 H 7.876114 6.391322 4.858097 5.072244 4.557719 27 H 7.471519 5.860107 4.834909 5.292576 5.165877 28 H 6.863050 5.659957 3.992449 4.977384 5.351448 29 H 7.299378 6.206138 4.019869 4.743493 4.770177 30 H 2.722556 2.720966 2.232867 3.291572 4.721810 31 H 3.461173 4.343137 3.273958 3.777228 5.035682 32 H 3.455177 4.341062 3.792883 3.269144 4.056715 33 H 2.728039 2.712985 3.283055 2.226209 2.788106 11 12 13 14 15 11 O 0.000000 12 O 2.263563 0.000000 13 C 2.667247 1.445755 0.000000 14 C 4.151741 2.389232 1.517015 0.000000 15 H 4.548916 2.650865 2.164727 1.094641 0.000000 16 H 4.780806 3.346720 2.151404 1.095475 1.776130 17 H 4.608219 2.653620 2.165584 1.094864 1.774602 18 H 2.568036 2.075575 1.094641 2.178985 2.529393 19 H 2.667629 2.075671 1.095093 2.180054 3.087754 20 C 4.497241 3.163902 4.475964 4.821053 4.861149 21 O 5.617723 4.120255 5.392695 5.490555 5.356149 22 O 4.316444 2.905938 3.947946 4.246526 4.561982 23 C 5.576202 3.898856 4.655208 4.514651 4.834378 24 C 5.796327 4.334372 4.703024 4.547657 5.155872 25 H 6.840794 5.268444 5.521223 5.123413 5.691996 26 H 5.231829 3.767027 3.852738 3.670353 4.417569 27 H 5.833524 4.752181 5.178073 5.287532 5.973506 28 H 6.386249 4.825815 5.698170 5.580230 5.826618 29 H 5.845008 3.864556 4.534188 4.088894 4.225122 30 H 5.616727 5.203395 6.639504 7.291437 7.215538 31 H 5.889956 5.428828 6.793362 7.358132 6.936010 32 H 4.438806 4.801932 5.896068 6.813025 6.463996 33 H 2.688264 4.060562 5.041114 6.349881 6.442434 16 17 18 19 20 16 H 0.000000 17 H 1.775886 0.000000 18 H 2.519650 3.087542 0.000000 19 H 2.522044 2.530107 1.765997 0.000000 20 C 5.886887 4.400132 5.236372 4.810104 0.000000 21 O 6.560998 5.002122 6.142137 5.834333 1.217070 22 O 5.222250 3.650557 4.879563 4.041720 1.346507 23 C 5.385691 3.638905 5.689183 4.718593 2.364412 24 C 5.192202 3.581536 5.790874 4.453313 3.639073 25 H 5.656052 4.069055 6.615638 5.290771 4.485929 26 H 4.212805 2.738221 4.939314 3.525812 3.943933 27 H 5.915187 4.415349 6.228666 4.761276 3.907679 28 H 6.464429 4.706287 6.707946 5.764154 2.600871 29 H 4.962719 3.194720 5.537821 4.800207 2.653640 30 H 8.365229 7.064148 7.124241 6.967635 2.791331 31 H 8.406150 7.434571 6.961985 7.452868 4.062685 32 H 7.702764 7.243994 5.670015 6.537973 5.057730 33 H 7.160135 6.705732 4.915921 5.250847 4.713734 21 22 23 24 25 21 O 0.000000 22 O 2.265104 0.000000 23 C 2.671695 1.446075 0.000000 24 C 4.154120 2.389113 1.516990 0.000000 25 H 4.784718 3.346840 2.151567 1.095466 0.000000 26 H 4.619918 2.651455 2.165734 1.094836 1.776257 27 H 4.539262 2.652105 2.164575 1.094676 1.776039 28 H 2.554133 2.076255 1.094559 2.179475 2.521375 29 H 2.692203 2.074972 1.095161 2.179940 2.521631 30 H 2.837948 3.918615 4.921755 6.130417 6.960659 31 H 3.922932 5.350416 6.366035 7.693653 8.513912 32 H 5.486131 5.991215 7.271839 8.294436 9.262803 33 H 5.618270 5.176214 6.616345 7.254604 8.331260 26 27 28 29 30 26 H 0.000000 27 H 1.774110 0.000000 28 H 3.087956 2.528927 0.000000 29 H 2.531028 3.087619 1.766321 0.000000 30 H 6.556827 6.074501 4.712880 5.316687 0.000000 31 H 7.875256 7.920017 6.403285 6.346931 2.652419 32 H 8.143891 8.479200 7.657706 7.285928 4.319334 33 H 7.034089 7.159999 7.092145 6.965834 4.325894 31 32 33 31 H 0.000000 32 H 2.686186 0.000000 33 H 4.326800 2.665136 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.539331 -0.919069 0.535017 2 6 0 3.216907 -0.753858 -0.839828 3 6 0 3.142209 0.540521 -1.162099 4 6 0 2.422341 1.255607 -0.002812 5 6 0 2.991104 0.423728 1.184083 6 1 0 4.076953 0.508543 1.287216 7 1 0 2.498781 0.630951 2.140362 8 6 0 0.970566 0.723802 0.033122 9 6 0 1.043032 -0.588453 0.338061 10 6 0 0.014804 -1.644979 0.447326 11 8 0 0.154177 -2.632492 1.146025 12 8 0 -1.062368 -1.425289 -0.332622 13 6 0 -2.105009 -2.423936 -0.256397 14 6 0 -3.185105 -2.031173 -1.246582 15 1 0 -2.786178 -1.991675 -2.265178 16 1 0 -3.996937 -2.766278 -1.221773 17 1 0 -3.602255 -1.048733 -1.002605 18 1 0 -1.672837 -3.403133 -0.485828 19 1 0 -2.481518 -2.462582 0.771210 20 6 0 -0.161715 1.607682 -0.319004 21 8 0 -0.068002 2.487828 -1.154362 22 8 0 -1.268588 1.376066 0.411933 23 6 0 -2.409972 2.207545 0.100457 24 6 0 -3.509091 1.859089 1.086244 25 1 0 -4.396909 2.468024 0.883702 26 1 0 -3.788582 0.803624 1.005357 27 1 0 -3.186749 2.050436 2.114737 28 1 0 -2.111239 3.258216 0.170510 29 1 0 -2.709872 2.018091 -0.935662 30 1 0 2.509367 2.341736 0.024526 31 1 0 3.454665 1.029071 -2.077532 32 1 0 3.610035 -1.573383 -1.430471 33 1 0 2.725115 -1.850848 1.068104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032698 0.3941162 0.2806442 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9581349688 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000145 -0.000486 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870879001 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000007189 -0.000070025 -0.000049607 2 6 0.000033346 0.000022021 0.000025132 3 6 -0.000051094 -0.000015280 0.000021647 4 6 0.000016356 -0.000033290 -0.000014512 5 6 -0.000019058 0.000028420 -0.000004458 6 1 -0.000000301 -0.000001500 -0.000000714 7 1 0.000000648 -0.000003044 -0.000001166 8 6 0.000008863 -0.000011441 -0.000002250 9 6 -0.000004596 0.000046661 0.000006864 10 6 0.000017015 -0.000033671 0.000036350 11 8 -0.000025034 0.000009797 -0.000014582 12 8 0.000004043 0.000018465 -0.000016531 13 6 -0.000004425 0.000009158 0.000014901 14 6 0.000001338 -0.000005099 -0.000004247 15 1 0.000002100 0.000001903 -0.000001519 16 1 0.000002204 -0.000003794 0.000001638 17 1 0.000004260 0.000000014 -0.000002133 18 1 0.000004807 0.000000873 -0.000004452 19 1 0.000007379 -0.000003765 -0.000004363 20 6 -0.000009291 0.000023008 -0.000016972 21 8 0.000010045 -0.000004033 0.000013928 22 8 -0.000010688 -0.000001052 0.000008546 23 6 0.000004381 0.000014273 0.000009442 24 6 0.000004997 0.000007093 -0.000004507 25 1 0.000000996 -0.000000076 0.000000568 26 1 -0.000000993 0.000004072 0.000003077 27 1 0.000003133 -0.000002778 -0.000000426 28 1 -0.000001412 0.000002626 0.000001622 29 1 0.000000852 -0.000004728 -0.000005016 30 1 -0.000004818 0.000001494 0.000002205 31 1 0.000004339 0.000010544 -0.000004642 32 1 -0.000009282 -0.000011417 -0.000002601 33 1 0.000002701 0.000004573 0.000008778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070025 RMS 0.000016050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049986 RMS 0.000007569 Search for a local minimum. Step number 20 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= 2.17D-07 DEPred=-6.90D-08 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.55D-02 DXMaxT set to 1.09D-01 ITU= -1 -1 -1 0 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00036 0.00340 0.00426 0.00548 0.00615 Eigenvalues --- 0.00915 0.01033 0.01113 0.01590 0.01737 Eigenvalues --- 0.01920 0.02430 0.02461 0.02490 0.02957 Eigenvalues --- 0.03933 0.04432 0.04798 0.05331 0.05346 Eigenvalues --- 0.05568 0.05628 0.05630 0.05651 0.05679 Eigenvalues --- 0.05750 0.05778 0.06295 0.06483 0.06568 Eigenvalues --- 0.06648 0.07044 0.09147 0.09841 0.11334 Eigenvalues --- 0.11372 0.12241 0.13274 0.13621 0.13668 Eigenvalues --- 0.15850 0.15969 0.15987 0.16000 0.16005 Eigenvalues --- 0.16040 0.16165 0.16275 0.17596 0.20636 Eigenvalues --- 0.21081 0.21812 0.21978 0.22425 0.22524 Eigenvalues --- 0.23928 0.24676 0.25019 0.25057 0.25366 Eigenvalues --- 0.27090 0.28148 0.28565 0.30113 0.30375 Eigenvalues --- 0.30925 0.31844 0.33138 0.33776 0.34135 Eigenvalues --- 0.34555 0.34652 0.34665 0.34679 0.34714 Eigenvalues --- 0.34721 0.34783 0.34830 0.34872 0.34964 Eigenvalues --- 0.35061 0.35647 0.35759 0.35945 0.39347 Eigenvalues --- 0.39900 0.41988 0.50163 0.55025 0.56195 Eigenvalues --- 0.62539 0.89082 0.93137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.63685619D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.17021 -1.22996 -0.87009 1.22001 -0.29018 Iteration 1 RMS(Cart)= 0.00418773 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91324 0.00002 -0.00003 0.00007 0.00004 2.91329 R2 2.94488 0.00000 0.00000 -0.00002 -0.00002 2.94486 R3 2.91962 -0.00005 -0.00011 -0.00009 -0.00019 2.91942 R4 2.05877 -0.00001 -0.00002 -0.00001 -0.00003 2.05874 R5 2.52465 -0.00003 -0.00001 -0.00003 -0.00004 2.52460 R6 2.04844 0.00000 0.00001 0.00000 0.00001 2.04845 R7 2.91135 0.00002 0.00010 0.00001 0.00011 2.91146 R8 2.04783 0.00000 -0.00002 0.00000 -0.00001 2.04782 R9 2.94229 0.00001 0.00005 0.00000 0.00005 2.94234 R10 2.92252 -0.00002 0.00002 -0.00008 -0.00006 2.92246 R11 2.05971 0.00000 0.00002 -0.00001 0.00001 2.05972 R12 2.06742 0.00000 -0.00001 0.00000 -0.00001 2.06741 R13 2.06991 0.00000 0.00000 0.00001 0.00001 2.06992 R14 2.54956 0.00000 0.00002 -0.00001 0.00000 2.54956 R15 2.79481 -0.00003 0.00007 -0.00001 0.00006 2.79487 R16 2.79362 -0.00001 -0.00011 -0.00002 -0.00013 2.79349 R17 2.30112 0.00003 0.00006 0.00000 0.00006 2.30117 R18 2.54720 -0.00003 0.00004 0.00000 0.00003 2.54723 R19 2.73208 -0.00001 -0.00006 0.00001 -0.00005 2.73203 R20 2.86674 0.00000 0.00003 -0.00001 0.00002 2.86676 R21 2.06857 0.00000 -0.00002 0.00001 -0.00001 2.06856 R22 2.06943 0.00000 0.00001 0.00000 0.00001 2.06943 R23 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R24 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R25 2.06899 0.00000 0.00000 0.00001 0.00000 2.06900 R26 2.29993 0.00002 0.00000 -0.00002 -0.00001 2.29991 R27 2.54453 -0.00001 -0.00011 0.00000 -0.00011 2.54442 R28 2.73269 -0.00001 0.00001 0.00001 0.00002 2.73271 R29 2.86670 0.00000 0.00000 0.00000 0.00000 2.86669 R30 2.06842 0.00000 -0.00004 0.00001 -0.00003 2.06838 R31 2.06955 0.00000 0.00002 0.00000 0.00002 2.06957 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06894 0.00000 0.00000 0.00000 0.00001 2.06895 R34 2.06864 0.00000 0.00000 0.00000 0.00000 2.06863 A1 1.72307 0.00000 -0.00005 0.00005 0.00000 1.72307 A2 1.86403 0.00000 0.00010 -0.00003 0.00007 1.86410 A3 2.04102 0.00000 -0.00005 -0.00006 -0.00011 2.04091 A4 1.72083 0.00000 -0.00001 0.00002 0.00001 1.72084 A5 2.07570 0.00000 -0.00003 0.00002 -0.00001 2.07569 A6 1.99386 0.00000 0.00004 0.00002 0.00005 1.99391 A7 1.86960 0.00000 0.00005 -0.00003 0.00002 1.86962 A8 2.17040 -0.00001 0.00000 -0.00001 -0.00002 2.17038 A9 2.24123 0.00000 -0.00006 0.00004 -0.00001 2.24121 A10 1.86953 0.00000 -0.00003 -0.00001 -0.00003 1.86950 A11 2.24522 0.00001 0.00009 0.00002 0.00012 2.24533 A12 2.16655 -0.00001 -0.00005 -0.00002 -0.00007 2.16648 A13 1.72636 0.00000 -0.00003 0.00005 0.00002 1.72638 A14 1.87183 0.00000 -0.00001 -0.00001 -0.00002 1.87181 A15 2.03096 0.00000 -0.00003 -0.00002 -0.00005 2.03091 A16 1.71275 0.00000 -0.00004 0.00002 -0.00002 1.71272 A17 2.00097 0.00000 0.00004 0.00003 0.00007 2.00104 A18 1.60778 -0.00001 0.00001 -0.00005 -0.00003 1.60775 A19 1.97556 0.00001 0.00003 0.00003 0.00006 1.97561 A20 1.97832 0.00000 0.00001 0.00001 0.00003 1.97835 A21 1.97469 0.00000 -0.00004 -0.00001 -0.00005 1.97465 A22 1.98258 0.00000 -0.00001 -0.00001 -0.00002 1.98257 A23 1.92745 0.00000 -0.00001 0.00002 0.00001 1.92746 A24 1.86428 0.00000 0.00001 -0.00002 -0.00001 1.86427 A25 2.10325 0.00001 -0.00014 0.00003 -0.00011 2.10314 A26 2.31342 0.00000 0.00008 -0.00002 0.00006 2.31348 A27 1.86395 0.00001 0.00002 0.00000 0.00002 1.86397 A28 2.10744 -0.00001 -0.00007 0.00003 -0.00004 2.10741 A29 2.31105 -0.00001 0.00002 -0.00004 -0.00002 2.31103 A30 2.14407 0.00000 0.00008 0.00000 0.00007 2.14414 A31 1.97859 -0.00001 0.00002 0.00000 0.00003 1.97861 A32 2.15994 0.00001 -0.00009 0.00000 -0.00009 2.15985 A33 2.01887 0.00000 -0.00002 0.00001 -0.00001 2.01886 A34 1.87572 0.00000 0.00002 -0.00002 0.00000 1.87572 A35 1.89877 0.00000 -0.00004 0.00005 0.00000 1.89877 A36 1.89843 0.00000 0.00000 0.00002 0.00001 1.89844 A37 1.95615 0.00000 0.00003 -0.00001 0.00002 1.95618 A38 1.95718 0.00000 -0.00004 -0.00002 -0.00006 1.95711 A39 1.87638 0.00000 0.00004 -0.00001 0.00002 1.87640 A40 1.93611 -0.00001 0.00001 -0.00003 -0.00002 1.93609 A41 1.91678 0.00000 0.00003 -0.00001 0.00002 1.91680 A42 1.93707 0.00000 -0.00005 0.00002 -0.00003 1.93705 A43 1.89163 0.00000 -0.00001 0.00001 0.00000 1.89163 A44 1.89002 0.00000 0.00003 0.00001 0.00004 1.89006 A45 1.89097 0.00000 0.00000 0.00000 -0.00001 1.89096 A46 2.13727 0.00001 -0.00011 -0.00002 -0.00013 2.13715 A47 1.97937 -0.00002 -0.00001 -0.00002 -0.00003 1.97933 A48 2.16552 0.00001 0.00012 0.00004 0.00015 2.16567 A49 2.01861 0.00000 0.00002 0.00004 0.00006 2.01867 A50 1.87531 -0.00001 -0.00004 0.00001 -0.00003 1.87528 A51 1.89941 0.00000 0.00001 0.00004 0.00006 1.89946 A52 1.89701 0.00001 -0.00008 0.00001 -0.00007 1.89693 A53 1.95697 0.00000 0.00009 0.00000 0.00009 1.95706 A54 1.95698 -0.00001 -0.00006 -0.00004 -0.00010 1.95688 A55 1.87690 0.00000 0.00007 -0.00001 0.00005 1.87695 A56 1.91704 0.00000 -0.00001 0.00002 0.00001 1.91705 A57 1.93734 -0.00001 0.00000 -0.00002 -0.00002 1.93733 A58 1.93589 0.00001 0.00002 -0.00001 0.00001 1.93591 A59 1.89160 0.00000 0.00001 0.00000 0.00001 1.89161 A60 1.89146 0.00000 -0.00001 0.00001 0.00000 1.89146 A61 1.88925 0.00000 -0.00001 0.00000 -0.00001 1.88923 A62 3.75732 0.00000 -0.00006 0.00004 -0.00002 3.75730 A63 4.03768 0.00000 -0.00004 0.00006 0.00002 4.03770 D1 -0.63085 -0.00001 -0.00011 -0.00001 -0.00012 -0.63097 D2 2.57309 0.00000 0.00013 -0.00002 0.00012 2.57321 D3 1.14569 0.00000 -0.00011 0.00002 -0.00009 1.14560 D4 -1.93355 0.00000 0.00013 0.00001 0.00014 -1.93341 D5 -2.87930 0.00000 -0.00001 -0.00003 -0.00004 -2.87934 D6 0.32464 0.00000 0.00023 -0.00004 0.00019 0.32484 D7 0.94053 0.00000 0.00006 -0.00002 0.00004 0.94057 D8 -1.08999 0.00000 0.00009 0.00001 0.00009 -1.08989 D9 2.98058 0.00000 0.00006 -0.00005 0.00001 2.98059 D10 -0.95489 0.00000 -0.00003 0.00000 -0.00003 -0.95492 D11 -2.98541 0.00000 -0.00001 0.00003 0.00002 -2.98539 D12 1.08516 0.00000 -0.00003 -0.00003 -0.00006 1.08510 D13 -3.11762 0.00000 -0.00006 -0.00005 -0.00011 -3.11772 D14 1.13505 0.00000 -0.00003 -0.00002 -0.00005 1.13500 D15 -1.07757 -0.00001 -0.00006 -0.00008 -0.00014 -1.07770 D16 -1.16031 0.00000 0.00007 -0.00004 0.00003 -1.16028 D17 1.94460 0.00000 -0.00057 -0.00029 -0.00086 1.94374 D18 0.61786 0.00000 0.00004 0.00001 0.00005 0.61791 D19 -2.56041 0.00000 -0.00060 -0.00025 -0.00084 -2.56125 D20 2.83790 0.00000 0.00003 0.00005 0.00008 2.83798 D21 -0.34037 0.00000 -0.00061 -0.00020 -0.00081 -0.34119 D22 0.00618 0.00000 0.00011 0.00000 0.00011 0.00629 D23 -3.07076 0.00000 -0.00017 0.00004 -0.00013 -3.07089 D24 3.08207 0.00000 -0.00014 0.00001 -0.00013 3.08194 D25 0.00514 -0.00001 -0.00042 0.00005 -0.00038 0.00476 D26 0.62161 0.00000 -0.00009 0.00000 -0.00008 0.62153 D27 -1.14915 0.00000 -0.00003 -0.00003 -0.00006 -1.14921 D28 2.86711 0.00000 -0.00005 -0.00005 -0.00010 2.86701 D29 -2.58099 0.00000 0.00019 -0.00003 0.00016 -2.58083 D30 1.93143 0.00001 0.00025 -0.00007 0.00018 1.93161 D31 -0.33549 0.00000 0.00023 -0.00009 0.00014 -0.33535 D32 -0.93829 0.00000 0.00000 0.00001 0.00001 -0.93827 D33 1.09298 0.00000 0.00003 0.00002 0.00005 1.09303 D34 -2.97467 0.00000 -0.00002 0.00002 0.00001 -2.97466 D35 0.96415 0.00000 -0.00002 0.00002 0.00000 0.96414 D36 2.99541 0.00000 0.00001 0.00002 0.00003 2.99544 D37 -1.07224 0.00000 -0.00004 0.00003 -0.00001 -1.07225 D38 1.12733 0.00000 0.00000 0.00002 0.00002 1.12735 D39 -1.95112 0.00000 0.00070 0.00013 0.00083 -1.95029 D40 -0.65325 0.00000 0.00004 -0.00003 0.00001 -0.65324 D41 2.55148 0.00000 0.00075 0.00007 0.00082 2.55230 D42 -2.87210 0.00000 -0.00002 0.00002 0.00000 -2.87211 D43 0.33263 0.00000 0.00068 0.00013 0.00081 0.33344 D44 0.02149 0.00000 -0.00004 0.00002 -0.00002 0.02147 D45 -3.07740 0.00001 0.00070 0.00031 0.00101 -3.07638 D46 3.08923 0.00000 -0.00088 -0.00010 -0.00098 3.08824 D47 -0.00966 0.00000 -0.00013 0.00019 0.00005 -0.00961 D48 0.57687 0.00000 0.00280 0.00083 0.00363 0.58050 D49 -2.51779 0.00000 0.00291 0.00085 0.00376 -2.51403 D50 -2.48264 0.00000 0.00372 0.00097 0.00469 -2.47795 D51 0.70588 0.00000 0.00383 0.00099 0.00482 0.71070 D52 0.49656 0.00000 -0.00363 -0.00073 -0.00436 0.49220 D53 -2.60939 0.00000 -0.00387 -0.00074 -0.00462 -2.61401 D54 -2.69261 0.00000 -0.00446 -0.00105 -0.00551 -2.69812 D55 0.48463 -0.00001 -0.00471 -0.00107 -0.00577 0.47886 D56 -3.13333 0.00000 0.00003 -0.00007 -0.00004 -3.13337 D57 0.04428 0.00000 -0.00022 -0.00009 -0.00031 0.04398 D58 -3.09549 0.00000 0.00004 -0.00023 -0.00019 -3.09568 D59 -0.97392 0.00001 0.00007 -0.00022 -0.00016 -0.97408 D60 1.06509 0.00001 0.00008 -0.00020 -0.00012 1.06496 D61 1.04902 0.00000 -0.00019 -0.00007 -0.00026 1.04876 D62 3.13971 0.00000 -0.00017 -0.00009 -0.00026 3.13945 D63 -1.05300 0.00000 -0.00019 -0.00008 -0.00027 -1.05327 D64 -1.03627 0.00000 -0.00016 -0.00011 -0.00028 -1.03654 D65 1.05442 0.00000 -0.00015 -0.00013 -0.00028 1.05414 D66 -3.13829 0.00000 -0.00017 -0.00012 -0.00029 -3.13858 D67 3.13450 0.00000 -0.00020 -0.00007 -0.00027 3.13422 D68 -1.05800 0.00000 -0.00019 -0.00009 -0.00028 -1.05828 D69 1.03248 0.00000 -0.00021 -0.00008 -0.00029 1.03219 D70 -3.13383 0.00000 -0.00005 -0.00002 -0.00008 -3.13390 D71 0.05557 0.00000 0.00007 0.00000 0.00007 0.05564 D72 -3.07528 0.00000 0.00205 0.00015 0.00219 -3.07309 D73 -0.95259 0.00000 0.00214 0.00017 0.00231 -0.95028 D74 1.08660 0.00001 0.00218 0.00019 0.00237 1.08897 D75 -3.14002 0.00000 0.00008 0.00026 0.00034 -3.13968 D76 -1.04842 0.00000 0.00009 0.00026 0.00035 -1.04807 D77 1.05266 0.00000 0.00009 0.00024 0.00033 1.05298 D78 1.05686 0.00000 0.00004 0.00020 0.00023 1.05710 D79 -3.13472 0.00000 0.00005 0.00020 0.00025 -3.13448 D80 -1.03364 0.00000 0.00004 0.00018 0.00022 -1.03342 D81 -1.05667 0.00000 -0.00008 0.00025 0.00017 -1.05650 D82 1.03493 0.00000 -0.00007 0.00025 0.00018 1.03511 D83 3.13601 0.00000 -0.00007 0.00023 0.00016 3.13617 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017269 0.001800 NO RMS Displacement 0.004189 0.001200 NO Predicted change in Energy=-3.356169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047767 0.045173 -0.009334 2 6 0 0.096921 -0.036110 1.523353 3 6 0 1.393754 -0.219431 1.786811 4 6 0 2.130781 -0.253478 0.434287 5 6 0 1.277216 0.799263 -0.332184 6 1 0 1.324356 1.797483 0.113039 7 1 0 1.499268 0.847551 -1.403709 8 6 0 1.649284 -1.515595 -0.318626 9 6 0 0.334661 -1.343338 -0.568332 10 6 0 -0.686200 -2.217552 -1.183820 11 8 0 -1.682261 -1.783980 -1.734040 12 8 0 -0.424405 -3.531503 -1.035733 13 6 0 -1.386796 -4.432634 -1.628940 14 6 0 -0.950468 -5.847312 -1.297778 15 1 0 -0.917982 -6.003090 -0.214766 16 1 0 -1.657296 -6.564646 -1.728932 17 1 0 0.044118 -6.056337 -1.705010 18 1 0 -2.378870 -4.203310 -1.227164 19 1 0 -1.418985 -4.252862 -2.708701 20 6 0 2.572278 -2.646941 -0.554269 21 8 0 3.447389 -2.951065 0.234991 22 8 0 2.381081 -3.255178 -1.740191 23 6 0 3.252084 -4.375891 -2.016818 24 6 0 2.946281 -4.853069 -3.423958 25 1 0 3.585842 -5.706485 -3.674341 26 1 0 1.901193 -5.166854 -3.513424 27 1 0 3.129338 -4.058650 -4.154504 28 1 0 4.291553 -4.050644 -1.908479 29 1 0 3.070208 -5.154669 -1.268603 30 1 0 3.213198 -0.130497 0.469701 31 1 0 1.873294 -0.382404 2.744826 32 1 0 -0.734436 -0.010062 2.218485 33 1 0 -0.986556 0.440045 -0.396158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541645 0.000000 3 C 2.318218 1.335961 0.000000 4 C 2.243226 2.317304 1.540678 0.000000 5 C 1.558353 2.352437 2.354030 1.557021 0.000000 6 H 2.228965 2.618710 2.621882 2.227097 1.094024 7 H 2.231907 3.363796 3.365858 2.233675 1.095356 8 C 2.326292 2.826940 2.485599 1.546498 2.344608 9 C 1.544892 2.478006 2.816300 2.327893 2.352640 10 C 2.628105 3.563812 4.140452 3.796214 3.698846 11 O 2.998663 4.102577 4.930118 4.645790 4.170953 12 O 3.740048 4.363309 4.716171 4.408557 4.705957 13 C 4.946400 5.609616 6.095072 5.839144 6.012594 14 C 6.098880 6.544148 6.832504 6.617033 7.076151 15 H 6.113997 6.297296 6.542259 6.540204 7.148755 16 H 7.016930 7.501761 7.869632 7.672020 8.049188 17 H 6.333417 6.831416 6.934248 6.527168 7.099608 18 H 4.996675 5.573189 6.260034 6.220816 6.260487 19 H 5.257368 6.163541 6.662559 6.202764 6.200104 20 C 3.795928 4.154557 3.572448 2.626943 3.688202 21 O 4.610125 4.624119 3.753317 3.008348 4.369932 22 O 4.448312 5.121573 4.757133 3.714998 4.431647 23 C 5.870674 6.428185 5.932718 4.925396 5.789674 24 C 6.679577 7.469794 7.143742 6.058658 6.655352 25 H 7.727675 8.446404 8.045943 6.980925 7.669715 26 H 6.575889 7.412763 7.268217 6.307012 6.790007 27 H 6.642123 7.590418 7.283617 6.044292 6.452892 28 H 6.261962 6.744545 6.060578 4.957415 5.923895 29 H 6.192405 6.544853 6.041741 5.272953 6.288164 30 H 3.300641 3.290938 2.247902 1.089957 2.292488 31 H 3.385070 2.183442 1.083657 2.328414 3.349573 32 H 2.331897 1.083993 2.181598 3.384092 3.347784 33 H 1.089441 2.255031 3.296382 3.299758 2.292987 6 7 8 9 10 6 H 0.000000 7 H 1.798191 0.000000 8 C 3.356843 2.604682 0.000000 9 C 3.362814 2.618045 1.349169 0.000000 10 C 4.673830 3.770873 2.587622 1.478254 0.000000 11 O 5.027755 4.142004 3.629685 2.370868 1.217729 12 O 5.725026 4.797086 2.979649 2.362776 1.347936 13 C 7.014214 6.021666 4.409515 3.692162 2.365493 14 C 8.099884 7.129770 5.145991 4.740193 3.641151 15 H 8.123082 7.361248 5.171001 4.838121 3.914471 16 H 9.066880 8.062899 6.198012 5.707622 4.487472 17 H 8.162523 7.062005 5.011682 4.856831 3.942241 18 H 7.177711 6.370426 4.926995 3.997093 2.609645 19 H 7.217673 6.019420 4.755981 4.015193 2.646643 20 C 4.664281 3.752916 1.478983 2.589693 3.346399 21 O 5.202966 4.572745 2.366485 3.594328 4.431436 22 O 5.484570 4.209893 2.362737 3.035823 3.285488 23 C 6.809036 5.543701 3.692441 4.450376 4.567536 24 C 7.705247 6.218708 4.739623 5.224305 5.015883 25 H 8.704488 7.243270 5.707420 6.265343 6.051916 26 H 7.873117 6.386354 4.858178 5.074137 4.562898 27 H 7.467542 5.856178 4.834424 5.295637 5.174257 28 H 6.862316 5.660739 3.991954 4.978202 5.353819 29 H 7.299955 6.205864 4.020491 4.743400 4.769114 30 H 2.722506 2.720992 2.232887 3.291576 4.721783 31 H 3.461148 4.343159 3.273995 3.777275 5.035180 32 H 3.455248 4.341108 3.792846 3.269089 4.055986 33 H 2.728045 2.713032 3.283015 2.226143 2.788091 11 12 13 14 15 11 O 0.000000 12 O 2.263553 0.000000 13 C 2.667155 1.445728 0.000000 14 C 4.151688 2.389222 1.517025 0.000000 15 H 4.548979 2.650726 2.164719 1.094641 0.000000 16 H 4.780734 3.346716 2.151428 1.095476 1.776128 17 H 4.608065 2.653720 2.165574 1.094865 1.774627 18 H 2.568141 2.075550 1.094634 2.179005 2.529496 19 H 2.667331 2.075661 1.095097 2.180019 3.087720 20 C 4.498629 3.161386 4.474135 4.817148 4.853958 21 O 5.617159 4.116119 5.388751 5.484412 5.345428 22 O 4.321482 2.905748 3.949137 4.244303 4.556508 23 C 5.580835 3.897703 4.655414 4.510381 4.825414 24 C 5.805043 4.337243 4.708971 4.549045 5.153056 25 H 6.848629 5.270188 5.525712 5.123084 5.686920 26 H 5.239389 3.771172 3.860212 3.674790 4.419071 27 H 5.846730 4.757490 5.187852 5.291976 5.973540 28 H 6.391764 4.824050 5.698045 5.574922 5.815494 29 H 5.845010 3.860210 4.529467 4.080005 4.211420 30 H 5.617472 5.202435 6.638722 7.289861 7.212662 31 H 5.887837 5.430365 6.794291 7.360808 6.938481 32 H 4.434817 4.804851 5.898084 6.817937 6.470764 33 H 2.687047 4.061805 5.042117 6.351778 6.446053 16 17 18 19 20 16 H 0.000000 17 H 1.775883 0.000000 18 H 2.519593 3.087542 0.000000 19 H 2.522120 2.529938 1.766009 0.000000 20 C 5.883667 4.397701 5.233444 4.811521 0.000000 21 O 6.555362 4.998857 6.136066 5.834517 1.217062 22 O 5.221226 3.648168 4.880501 4.046466 1.346447 23 C 5.382893 3.634854 5.688671 4.723634 2.364414 24 C 5.195722 3.581226 5.797010 4.464010 3.638955 25 H 5.657875 4.067489 6.620121 5.300356 4.485863 26 H 4.219133 2.740487 4.947156 3.536460 3.944226 27 H 5.922439 4.416939 6.239439 4.776537 3.907036 28 H 6.460747 4.701586 6.706866 5.769878 2.600033 29 H 4.954719 3.187582 5.531660 4.799999 2.654601 30 H 8.363849 7.063145 7.123088 6.968016 2.791377 31 H 8.408311 7.439115 6.961101 7.453891 4.062110 32 H 7.706903 7.249648 5.670978 6.538128 5.057238 33 H 7.161835 6.706590 4.918319 5.249592 4.713786 21 22 23 24 25 21 O 0.000000 22 O 2.265136 0.000000 23 C 2.671875 1.446086 0.000000 24 C 4.154110 2.389095 1.516989 0.000000 25 H 4.784807 3.346833 2.151571 1.095467 0.000000 26 H 4.620720 2.651255 2.165723 1.094839 1.776270 27 H 4.538234 2.652237 2.164581 1.094673 1.776038 28 H 2.552675 2.076292 1.094541 2.179523 2.521529 29 H 2.694240 2.074936 1.095171 2.179879 2.521498 30 H 2.839989 3.916589 4.920128 6.126542 6.957269 31 H 3.921106 5.350332 6.365709 7.693636 8.513775 32 H 5.483741 5.992357 7.272592 8.296961 9.264958 33 H 5.617637 5.177072 6.617087 7.256158 8.332655 26 27 28 29 30 26 H 0.000000 27 H 1.774102 0.000000 28 H 3.087976 2.528921 0.000000 29 H 2.531001 3.087584 1.766351 0.000000 30 H 6.553742 6.068006 4.710217 5.318313 0.000000 31 H 7.877654 7.917903 6.399782 6.349388 2.652356 32 H 8.148241 8.481439 7.656285 7.287118 4.319325 33 H 7.035180 7.162682 7.093084 6.965581 4.325871 31 32 33 31 H 0.000000 32 H 2.686249 0.000000 33 H 4.326771 2.665054 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.540610 -0.916040 0.535980 2 6 0 3.219000 -0.749466 -0.838324 3 6 0 3.142081 0.544752 -1.160620 4 6 0 2.420003 1.258436 -0.001764 5 6 0 2.989408 0.427513 1.185526 6 1 0 4.075011 0.514393 1.289479 7 1 0 2.495961 0.633771 2.141440 8 6 0 0.969233 0.723918 0.033042 9 6 0 1.043943 -0.588218 0.337958 10 6 0 0.017791 -1.646860 0.445304 11 8 0 0.160294 -2.636939 1.139782 12 8 0 -1.061636 -1.425789 -0.331161 13 6 0 -2.102359 -2.426521 -0.256586 14 6 0 -3.185633 -2.031380 -1.242356 15 1 0 -2.789273 -1.986596 -2.261735 16 1 0 -3.996033 -2.768108 -1.218854 17 1 0 -3.604014 -1.050830 -0.992940 18 1 0 -1.669100 -3.403985 -0.491263 19 1 0 -2.476260 -2.470171 0.771777 20 6 0 -0.164274 1.605548 -0.320912 21 8 0 -0.072145 2.482829 -1.159441 22 8 0 -1.270007 1.375541 0.412144 23 6 0 -2.412547 2.204901 0.099206 24 6 0 -3.509003 1.861091 1.089576 25 1 0 -4.397734 2.468319 0.885907 26 1 0 -3.787955 0.805006 1.015121 27 1 0 -3.184274 2.058239 2.116217 28 1 0 -2.114132 3.256050 0.162891 29 1 0 -2.715019 2.009729 -0.935114 30 1 0 2.505045 2.344723 0.025700 31 1 0 3.454411 1.034050 -2.075689 32 1 0 3.614001 -1.568247 -1.428760 33 1 0 2.727791 -1.847523 1.069070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032609 0.3941260 0.2806070 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9577237335 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000125 -0.000456 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870878757 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000003722 -0.000033116 -0.000039378 2 6 0.000014026 0.000005166 0.000024878 3 6 -0.000022651 0.000001421 0.000003936 4 6 0.000009273 -0.000015754 -0.000007216 5 6 -0.000012632 0.000017086 0.000008795 6 1 -0.000000990 -0.000000033 0.000000562 7 1 -0.000000796 -0.000001972 0.000001801 8 6 0.000006519 -0.000007409 0.000002827 9 6 -0.000008985 0.000026833 0.000003917 10 6 0.000008075 -0.000020884 0.000014814 11 8 -0.000009865 0.000000502 -0.000005951 12 8 -0.000001645 0.000012786 -0.000009858 13 6 -0.000001352 -0.000000715 0.000004781 14 6 0.000001869 -0.000003129 -0.000001858 15 1 0.000002224 -0.000000084 -0.000000736 16 1 0.000002889 -0.000001912 0.000000027 17 1 0.000002597 -0.000000890 -0.000001142 18 1 0.000002493 -0.000000796 -0.000002494 19 1 0.000003634 -0.000001490 -0.000001833 20 6 -0.000006467 0.000012216 0.000001092 21 8 0.000005364 -0.000004477 0.000001283 22 8 0.000003385 -0.000005486 -0.000001495 23 6 -0.000004382 0.000006862 0.000006046 24 6 0.000004957 0.000003514 -0.000004494 25 1 0.000000735 0.000000663 0.000000518 26 1 0.000000378 0.000003096 0.000001346 27 1 0.000002313 -0.000000622 -0.000000603 28 1 0.000000348 0.000004814 0.000000869 29 1 0.000003247 -0.000000453 -0.000001177 30 1 -0.000001657 0.000003614 0.000002493 31 1 0.000001883 0.000002172 -0.000002539 32 1 -0.000006404 -0.000002658 -0.000004452 33 1 -0.000002105 0.000001133 0.000005240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039378 RMS 0.000008840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021379 RMS 0.000003591 Search for a local minimum. Step number 21 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 2.44D-07 DEPred=-3.36D-08 R=-7.27D+00 Trust test=-7.27D+00 RLast= 1.42D-02 DXMaxT set to 5.43D-02 ITU= -1 -1 -1 -1 0 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00034 0.00332 0.00415 0.00519 0.00587 Eigenvalues --- 0.00911 0.01030 0.01120 0.01511 0.01706 Eigenvalues --- 0.01923 0.02424 0.02460 0.02485 0.02969 Eigenvalues --- 0.03949 0.04314 0.04797 0.05333 0.05345 Eigenvalues --- 0.05555 0.05616 0.05628 0.05651 0.05682 Eigenvalues --- 0.05743 0.05771 0.06295 0.06440 0.06585 Eigenvalues --- 0.06638 0.07050 0.09206 0.09731 0.11315 Eigenvalues --- 0.11355 0.12199 0.13310 0.13606 0.13653 Eigenvalues --- 0.15786 0.15948 0.15984 0.16000 0.16002 Eigenvalues --- 0.16008 0.16118 0.16224 0.17620 0.20482 Eigenvalues --- 0.21052 0.21468 0.21887 0.22308 0.22521 Eigenvalues --- 0.24003 0.24699 0.24991 0.25038 0.25369 Eigenvalues --- 0.27213 0.27981 0.28759 0.28780 0.30235 Eigenvalues --- 0.30984 0.31036 0.32969 0.33567 0.34127 Eigenvalues --- 0.34538 0.34636 0.34666 0.34682 0.34712 Eigenvalues --- 0.34734 0.34772 0.34817 0.34848 0.34918 Eigenvalues --- 0.35069 0.35640 0.35748 0.35855 0.37825 Eigenvalues --- 0.39723 0.42094 0.50174 0.54464 0.56378 Eigenvalues --- 0.59651 0.89044 0.91045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.74924221D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47415 -0.45203 -0.61436 0.73001 -0.13776 Iteration 1 RMS(Cart)= 0.00103167 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91329 0.00002 0.00005 0.00004 0.00009 2.91338 R2 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R3 2.91942 -0.00002 -0.00014 -0.00001 -0.00015 2.91927 R4 2.05874 0.00000 -0.00001 0.00000 -0.00001 2.05874 R5 2.52460 -0.00001 -0.00003 0.00000 -0.00003 2.52458 R6 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R7 2.91146 0.00001 0.00005 0.00002 0.00007 2.91153 R8 2.04782 0.00000 -0.00001 0.00000 -0.00001 2.04781 R9 2.94234 0.00001 0.00005 0.00000 0.00005 2.94239 R10 2.92246 0.00000 -0.00005 0.00003 -0.00002 2.92244 R11 2.05972 0.00000 -0.00001 0.00001 0.00001 2.05973 R12 2.06741 0.00000 0.00000 0.00000 -0.00001 2.06740 R13 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R14 2.54956 0.00001 0.00000 0.00002 0.00002 2.54959 R15 2.79487 -0.00001 -0.00002 0.00003 0.00001 2.79488 R16 2.79349 0.00000 -0.00002 0.00001 -0.00001 2.79349 R17 2.30117 0.00001 0.00002 0.00000 0.00003 2.30120 R18 2.54723 -0.00001 -0.00002 0.00000 -0.00002 2.54721 R19 2.73203 0.00000 -0.00002 0.00000 -0.00001 2.73202 R20 2.86676 0.00000 0.00001 0.00000 0.00001 2.86677 R21 2.06856 0.00000 -0.00001 0.00000 -0.00001 2.06855 R22 2.06943 0.00000 0.00001 0.00000 0.00001 2.06944 R23 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R24 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R25 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R26 2.29991 0.00001 0.00001 0.00000 0.00000 2.29992 R27 2.54442 0.00000 -0.00002 0.00000 -0.00002 2.54439 R28 2.73271 -0.00001 -0.00001 -0.00002 -0.00002 2.73269 R29 2.86669 0.00000 0.00000 0.00001 0.00001 2.86671 R30 2.06838 0.00000 -0.00001 0.00000 -0.00001 2.06838 R31 2.06957 0.00000 0.00001 0.00000 0.00001 2.06958 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R34 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 A1 1.72307 0.00000 -0.00003 -0.00002 -0.00006 1.72301 A2 1.86410 0.00000 0.00003 0.00001 0.00004 1.86413 A3 2.04091 0.00000 -0.00007 -0.00002 -0.00009 2.04082 A4 1.72084 0.00000 0.00006 0.00000 0.00006 1.72090 A5 2.07569 0.00000 -0.00002 0.00002 0.00000 2.07570 A6 1.99391 0.00000 0.00005 0.00001 0.00006 1.99397 A7 1.86962 0.00000 0.00000 0.00000 -0.00001 1.86962 A8 2.17038 -0.00001 -0.00003 -0.00002 -0.00005 2.17033 A9 2.24121 0.00001 0.00002 0.00003 0.00005 2.24127 A10 1.86950 0.00000 -0.00001 0.00002 0.00001 1.86950 A11 2.24533 0.00000 0.00006 0.00001 0.00007 2.24540 A12 2.16648 -0.00001 -0.00004 -0.00002 -0.00006 2.16642 A13 1.72638 0.00000 -0.00002 -0.00003 -0.00005 1.72633 A14 1.87181 0.00000 0.00001 0.00000 0.00001 1.87182 A15 2.03091 0.00000 -0.00002 -0.00001 -0.00003 2.03089 A16 1.71272 0.00000 0.00002 -0.00001 0.00001 1.71273 A17 2.00104 0.00000 0.00003 0.00003 0.00005 2.00110 A18 1.60775 0.00000 -0.00003 0.00003 0.00000 1.60774 A19 1.97561 0.00000 0.00004 0.00001 0.00004 1.97566 A20 1.97835 0.00000 0.00000 0.00000 0.00000 1.97835 A21 1.97465 0.00000 0.00000 -0.00001 -0.00001 1.97463 A22 1.98257 0.00000 -0.00002 -0.00001 -0.00004 1.98253 A23 1.92746 0.00000 0.00001 0.00000 0.00001 1.92747 A24 1.86427 0.00000 -0.00001 0.00001 -0.00001 1.86427 A25 2.10314 0.00001 -0.00001 0.00001 0.00001 2.10314 A26 2.31348 -0.00001 0.00001 -0.00002 -0.00001 2.31347 A27 1.86397 0.00000 0.00002 0.00001 0.00002 1.86399 A28 2.10741 0.00000 -0.00002 0.00001 0.00000 2.10740 A29 2.31103 -0.00001 -0.00001 -0.00002 -0.00003 2.31099 A30 2.14414 0.00000 0.00001 0.00002 0.00003 2.14416 A31 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A32 2.15985 0.00000 -0.00001 -0.00003 -0.00003 2.15982 A33 2.01886 0.00000 0.00000 0.00002 0.00002 2.01889 A34 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A35 1.89877 0.00000 0.00000 -0.00001 -0.00001 1.89876 A36 1.89844 0.00000 -0.00001 0.00000 -0.00001 1.89844 A37 1.95618 0.00000 0.00002 0.00000 0.00001 1.95619 A38 1.95711 0.00000 -0.00002 0.00001 -0.00001 1.95710 A39 1.87640 0.00000 0.00001 0.00000 0.00001 1.87641 A40 1.93609 0.00000 -0.00003 0.00001 -0.00002 1.93607 A41 1.91680 0.00000 0.00002 -0.00001 0.00001 1.91681 A42 1.93705 0.00000 0.00000 0.00000 0.00000 1.93705 A43 1.89163 0.00000 0.00000 0.00000 0.00000 1.89163 A44 1.89006 0.00000 0.00001 0.00000 0.00001 1.89007 A45 1.89096 0.00000 0.00000 -0.00001 0.00000 1.89096 A46 2.13715 0.00001 -0.00001 0.00003 0.00002 2.13717 A47 1.97933 -0.00001 -0.00003 0.00000 -0.00003 1.97930 A48 2.16567 0.00000 0.00004 -0.00003 0.00001 2.16568 A49 2.01867 0.00000 0.00002 0.00000 0.00002 2.01869 A50 1.87528 0.00000 -0.00002 0.00001 -0.00001 1.87527 A51 1.89946 0.00000 0.00003 -0.00003 0.00000 1.89947 A52 1.89693 0.00000 0.00000 -0.00001 -0.00001 1.89692 A53 1.95706 0.00000 0.00003 0.00001 0.00004 1.95710 A54 1.95688 0.00000 -0.00005 0.00001 -0.00004 1.95685 A55 1.87695 0.00000 0.00001 0.00000 0.00002 1.87697 A56 1.91705 0.00000 0.00001 0.00000 0.00001 1.91706 A57 1.93733 0.00000 -0.00003 -0.00001 -0.00004 1.93728 A58 1.93591 0.00000 0.00002 0.00001 0.00003 1.93594 A59 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A60 1.89146 0.00000 0.00000 0.00000 0.00000 1.89146 A61 1.88923 0.00000 0.00000 -0.00001 -0.00001 1.88923 A62 3.75730 0.00000 -0.00004 -0.00004 -0.00008 3.75722 A63 4.03770 0.00000 0.00004 0.00001 0.00005 4.03776 D1 -0.63097 0.00000 -0.00009 0.00001 -0.00008 -0.63105 D2 2.57321 0.00000 0.00004 -0.00006 -0.00001 2.57319 D3 1.14560 0.00000 -0.00003 0.00000 -0.00003 1.14557 D4 -1.93341 0.00000 0.00010 -0.00007 0.00003 -1.93337 D5 -2.87934 0.00000 0.00000 0.00001 0.00001 -2.87933 D6 0.32484 0.00000 0.00013 -0.00006 0.00008 0.32491 D7 0.94057 0.00000 0.00008 0.00001 0.00009 0.94066 D8 -1.08989 0.00000 0.00008 0.00001 0.00009 -1.08980 D9 2.98059 0.00000 0.00003 0.00001 0.00004 2.98063 D10 -0.95492 0.00000 0.00004 0.00001 0.00005 -0.95487 D11 -2.98539 0.00000 0.00005 0.00000 0.00006 -2.98533 D12 1.08510 0.00000 0.00000 0.00000 0.00000 1.08510 D13 -3.11772 0.00000 -0.00005 -0.00002 -0.00007 -3.11779 D14 1.13500 0.00000 -0.00004 -0.00002 -0.00006 1.13493 D15 -1.07770 0.00000 -0.00010 -0.00002 -0.00012 -1.07782 D16 -1.16028 0.00000 -0.00001 0.00001 0.00000 -1.16028 D17 1.94374 0.00000 -0.00028 -0.00007 -0.00035 1.94339 D18 0.61791 0.00000 -0.00003 -0.00001 -0.00004 0.61787 D19 -2.56125 0.00000 -0.00029 -0.00009 -0.00039 -2.56164 D20 2.83798 0.00000 0.00002 0.00002 0.00004 2.83802 D21 -0.34119 0.00000 -0.00025 -0.00006 -0.00031 -0.34150 D22 0.00629 0.00000 0.00005 -0.00001 0.00004 0.00633 D23 -3.07089 0.00000 -0.00012 0.00002 -0.00010 -3.07099 D24 3.08194 0.00000 -0.00010 0.00006 -0.00004 3.08190 D25 0.00476 0.00000 -0.00026 0.00009 -0.00017 0.00458 D26 0.62153 0.00000 0.00000 0.00000 0.00000 0.62153 D27 -1.14921 0.00000 -0.00001 0.00003 0.00001 -1.14920 D28 2.86701 0.00000 -0.00004 -0.00001 -0.00005 2.86696 D29 -2.58083 0.00000 0.00016 -0.00002 0.00014 -2.58069 D30 1.93161 0.00000 0.00014 0.00000 0.00015 1.93176 D31 -0.33535 0.00000 0.00012 -0.00003 0.00009 -0.33526 D32 -0.93827 0.00000 -0.00005 -0.00001 -0.00007 -0.93834 D33 1.09303 0.00000 -0.00003 0.00001 -0.00002 1.09300 D34 -2.97466 0.00000 -0.00003 -0.00002 -0.00005 -2.97472 D35 0.96414 0.00000 -0.00005 -0.00002 -0.00006 0.96408 D36 2.99544 0.00000 -0.00002 0.00000 -0.00002 2.99542 D37 -1.07225 0.00000 -0.00002 -0.00003 -0.00005 -1.07230 D38 1.12735 0.00000 -0.00002 -0.00001 -0.00003 1.12732 D39 -1.95029 0.00000 0.00009 0.00003 0.00012 -1.95017 D40 -0.65324 0.00000 0.00000 0.00002 0.00002 -0.65323 D41 2.55230 0.00000 0.00011 0.00006 0.00017 2.55247 D42 -2.87211 0.00000 -0.00002 0.00000 -0.00002 -2.87212 D43 0.33344 0.00000 0.00009 0.00004 0.00013 0.33357 D44 0.02147 0.00000 0.00003 0.00000 0.00002 0.02149 D45 -3.07638 0.00000 0.00034 0.00009 0.00043 -3.07595 D46 3.08824 0.00000 -0.00010 -0.00005 -0.00015 3.08809 D47 -0.00961 0.00000 0.00021 0.00004 0.00025 -0.00936 D48 0.58050 0.00000 0.00066 0.00023 0.00089 0.58139 D49 -2.51403 0.00000 0.00068 0.00025 0.00092 -2.51311 D50 -2.47795 0.00000 0.00080 0.00028 0.00109 -2.47686 D51 0.71070 0.00000 0.00082 0.00030 0.00112 0.71182 D52 0.49220 0.00000 -0.00092 -0.00023 -0.00115 0.49105 D53 -2.61401 0.00000 -0.00097 -0.00024 -0.00120 -2.61521 D54 -2.69812 0.00000 -0.00127 -0.00034 -0.00160 -2.69972 D55 0.47886 0.00000 -0.00131 -0.00035 -0.00166 0.47720 D56 -3.13337 0.00000 -0.00005 -0.00002 -0.00007 -3.13344 D57 0.04398 0.00000 -0.00010 -0.00003 -0.00013 0.04385 D58 -3.09568 0.00000 0.00023 0.00002 0.00025 -3.09543 D59 -0.97408 0.00000 0.00025 0.00001 0.00027 -0.97381 D60 1.06496 0.00000 0.00026 0.00001 0.00027 1.06524 D61 1.04876 0.00000 -0.00014 -0.00002 -0.00016 1.04860 D62 3.13945 0.00000 -0.00015 -0.00002 -0.00017 3.13928 D63 -1.05327 0.00000 -0.00013 -0.00003 -0.00016 -1.05344 D64 -1.03654 0.00000 -0.00015 -0.00001 -0.00017 -1.03671 D65 1.05414 0.00000 -0.00016 -0.00001 -0.00017 1.05397 D66 -3.13858 0.00000 -0.00014 -0.00002 -0.00016 -3.13875 D67 3.13422 0.00000 -0.00016 -0.00001 -0.00018 3.13405 D68 -1.05828 0.00000 -0.00017 -0.00001 -0.00018 -1.05846 D69 1.03219 0.00000 -0.00015 -0.00002 -0.00018 1.03201 D70 -3.13390 0.00000 0.00000 0.00003 0.00003 -3.13388 D71 0.05564 0.00000 0.00001 0.00004 0.00006 0.05570 D72 -3.07309 0.00000 0.00053 0.00000 0.00054 -3.07255 D73 -0.95028 0.00000 0.00057 0.00001 0.00058 -0.94970 D74 1.08897 0.00000 0.00060 -0.00001 0.00059 1.08956 D75 -3.13968 0.00000 0.00031 0.00010 0.00041 -3.13928 D76 -1.04807 0.00000 0.00030 0.00009 0.00039 -1.04769 D77 1.05298 0.00000 0.00029 0.00008 0.00037 1.05336 D78 1.05710 0.00000 0.00027 0.00012 0.00039 1.05749 D79 -3.13448 0.00000 0.00026 0.00011 0.00037 -3.13411 D80 -1.03342 0.00000 0.00025 0.00011 0.00036 -1.03306 D81 -1.05650 0.00000 0.00027 0.00010 0.00037 -1.05613 D82 1.03511 0.00000 0.00026 0.00009 0.00035 1.03546 D83 3.13617 0.00000 0.00025 0.00009 0.00033 3.13650 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-1.093168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047701 0.045365 -0.009614 2 6 0 0.097059 -0.035522 1.523135 3 6 0 1.393849 -0.219092 1.786561 4 6 0 2.130817 -0.253649 0.433976 5 6 0 1.277412 0.799144 -0.332655 6 1 0 1.324809 1.797433 0.112377 7 1 0 1.499448 0.847162 -1.404196 8 6 0 1.648976 -1.515810 -0.318620 9 6 0 0.334363 -1.343295 -0.568268 10 6 0 -0.686817 -2.217613 -1.183070 11 8 0 -1.683650 -1.784190 -1.732039 12 8 0 -0.424343 -3.531523 -1.035934 13 6 0 -1.387056 -4.432759 -1.628443 14 6 0 -0.949962 -5.847412 -1.298161 15 1 0 -0.916179 -6.003445 -0.215225 16 1 0 -1.657095 -6.564833 -1.728668 17 1 0 0.044206 -6.056064 -1.706605 18 1 0 -2.378788 -4.203848 -1.225601 19 1 0 -1.420374 -4.252670 -2.708120 20 6 0 2.571633 -2.647511 -0.553917 21 8 0 3.446036 -2.952278 0.235879 22 8 0 2.381024 -3.255259 -1.740172 23 6 0 3.251656 -4.376308 -2.016543 24 6 0 2.947168 -4.852356 -3.424358 25 1 0 3.586200 -5.706256 -3.674443 26 1 0 1.901882 -5.165063 -3.515287 27 1 0 3.131893 -4.057701 -4.154225 28 1 0 4.291194 -4.051777 -1.906754 29 1 0 3.068402 -5.155491 -1.269082 30 1 0 3.213263 -0.130871 0.469330 31 1 0 1.873480 -0.381838 2.744566 32 1 0 -0.734292 -0.009123 2.218262 33 1 0 -0.986438 0.440384 -0.396406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541693 0.000000 3 C 2.318243 1.335948 0.000000 4 C 2.243240 2.317330 1.540715 0.000000 5 C 1.558353 2.352415 2.354026 1.557048 0.000000 6 H 2.228993 2.618651 2.621838 2.227109 1.094020 7 H 2.231907 3.363791 3.365855 2.233672 1.095356 8 C 2.326256 2.826970 2.485629 1.546487 2.344626 9 C 1.544812 2.478013 2.816302 2.327889 2.352637 10 C 2.628029 3.563639 4.140285 3.796189 3.698949 11 O 2.998391 4.101820 4.929612 4.645895 4.171304 12 O 3.740230 4.363797 4.716408 4.408394 4.705875 13 C 4.946521 5.609879 6.095135 5.839004 6.012592 14 C 6.099119 6.544771 6.832784 6.616773 7.076023 15 H 6.114297 6.297988 6.542332 6.539556 7.148486 16 H 7.017123 7.502212 7.869785 7.671789 8.049120 17 H 6.333693 6.832346 6.934982 6.527178 7.099466 18 H 4.996839 5.573178 6.259727 6.220514 6.260597 19 H 5.257306 6.163640 6.662713 6.202894 6.200138 20 C 3.795887 4.154534 3.572426 2.626942 3.688278 21 O 4.610026 4.623867 3.753184 3.008595 4.370278 22 O 4.448332 5.121755 4.757170 3.714725 4.431394 23 C 5.870666 6.428315 5.932747 4.925205 5.789510 24 C 6.679625 7.470121 7.143781 6.058158 6.654785 25 H 7.727700 8.446665 8.045988 6.980556 7.669307 26 H 6.575651 7.413183 7.268447 6.306432 6.789027 27 H 6.642498 7.590821 7.283451 6.043555 6.452321 28 H 6.261926 6.744272 6.060087 4.957017 5.923859 29 H 6.192355 6.545185 6.042277 5.273284 6.288261 30 H 3.300657 3.290946 2.247921 1.089961 2.292516 31 H 3.385107 2.183461 1.083654 2.328407 3.349523 32 H 2.331910 1.083994 2.181613 3.384128 3.347749 33 H 1.089437 2.255014 3.296364 3.299772 2.292987 6 7 8 9 10 6 H 0.000000 7 H 1.798195 0.000000 8 C 3.356847 2.604702 0.000000 9 C 3.362802 2.618072 1.349182 0.000000 10 C 4.673908 3.771140 2.587611 1.478249 0.000000 11 O 5.027994 4.142899 3.629901 2.370892 1.217743 12 O 5.725027 4.796820 2.979311 2.362772 1.347926 13 C 7.014268 6.021608 4.409276 3.692160 2.365495 14 C 8.099868 7.129388 5.145557 4.740180 3.641145 15 H 8.122995 7.360688 5.170065 4.837922 3.914314 16 H 9.066901 8.062674 6.197658 5.707617 4.487476 17 H 8.162479 7.061425 5.011556 4.856974 3.942359 18 H 7.177896 6.370660 4.926565 3.997003 2.609541 19 H 7.217685 6.019457 4.756156 4.015287 2.646761 20 C 4.664338 3.753038 1.478989 2.589703 3.346362 21 O 5.203327 4.573270 2.366503 3.594161 4.430985 22 O 5.484271 4.209504 2.362708 3.036081 3.286141 23 C 6.808827 5.543451 3.692422 4.450536 4.567956 24 C 7.704559 6.217834 4.739563 5.224702 5.017080 25 H 8.703978 7.242641 5.707383 6.265636 6.052788 26 H 7.872059 6.384788 4.857952 5.074244 4.563778 27 H 7.466729 5.855359 4.834473 5.296534 5.176509 28 H 6.862185 5.660920 3.991818 4.978346 5.354294 29 H 7.300116 6.205781 4.020625 4.743306 4.768669 30 H 2.722505 2.720995 2.232917 3.291603 4.721816 31 H 3.461023 4.343106 3.274050 3.777320 5.035028 32 H 3.455183 4.341085 3.792867 3.269065 4.055704 33 H 2.728059 2.713068 3.283010 2.226109 2.788110 11 12 13 14 15 11 O 0.000000 12 O 2.263534 0.000000 13 C 2.667136 1.445721 0.000000 14 C 4.151665 2.389221 1.517030 0.000000 15 H 4.548829 2.650634 2.164709 1.094641 0.000000 16 H 4.780717 3.346718 2.151442 1.095475 1.776126 17 H 4.608149 2.653798 2.165581 1.094866 1.774633 18 H 2.567964 2.075535 1.094629 2.179016 2.529552 19 H 2.667478 2.075653 1.095100 2.180017 3.087710 20 C 4.498969 3.160647 4.473582 4.816107 4.851993 21 O 5.617011 4.114957 5.387606 5.482689 5.342475 22 O 4.322694 2.905574 3.949357 4.243830 4.555166 23 C 5.581869 3.897208 4.655262 4.509303 4.823191 24 C 5.807070 4.337771 4.710294 4.549557 5.152572 25 H 6.850317 5.270260 5.526408 5.122831 5.685589 26 H 5.240831 3.771865 3.861808 3.676174 4.419815 27 H 5.850239 4.758931 5.190486 5.293553 5.973988 28 H 6.393061 4.823410 5.697818 5.573545 5.812659 29 H 5.844826 3.858873 4.527979 4.077603 4.207912 30 H 5.617762 5.202157 6.638511 7.289397 7.211660 31 H 5.887254 5.430717 6.794429 7.361247 6.938661 32 H 4.433624 4.805535 5.898457 6.818898 6.472004 33 H 2.686773 4.062142 5.042413 6.352233 6.446758 16 17 18 19 20 16 H 0.000000 17 H 1.775882 0.000000 18 H 2.519557 3.087550 0.000000 19 H 2.522193 2.529873 1.766013 0.000000 20 C 5.882821 4.397137 5.232591 4.811782 0.000000 21 O 6.553773 4.997918 6.134405 5.834389 1.217063 22 O 5.221093 3.647788 4.880616 4.047515 1.346436 23 C 5.382225 3.633921 5.688342 4.724556 2.364412 24 C 5.196843 3.581449 5.798353 4.466323 3.638928 25 H 5.658209 4.066998 6.620810 5.302120 4.485861 26 H 4.221099 2.741564 4.948811 3.538554 3.944153 27 H 5.924816 4.417931 6.242259 4.780415 3.907012 28 H 6.459822 4.700440 6.706396 5.771010 2.599811 29 H 4.952553 3.185627 5.529864 4.799482 2.654845 30 H 8.363459 7.062969 7.122708 6.968214 2.791452 31 H 8.408579 7.440162 6.960730 7.454166 4.062103 32 H 7.707604 7.250941 5.671003 6.538168 5.057194 33 H 7.162246 6.706913 4.918850 5.249483 4.713785 21 22 23 24 25 21 O 0.000000 22 O 2.265132 0.000000 23 C 2.671900 1.446075 0.000000 24 C 4.154095 2.389084 1.516997 0.000000 25 H 4.784836 3.346825 2.151584 1.095467 0.000000 26 H 4.620831 2.651031 2.165701 1.094841 1.776273 27 H 4.538024 2.652428 2.164611 1.094671 1.776039 28 H 2.552267 2.076280 1.094537 2.179554 2.521714 29 H 2.694747 2.074920 1.095174 2.179864 2.521353 30 H 2.840602 3.916162 4.919835 6.125687 6.956641 31 H 3.920919 5.350423 6.365793 7.693761 8.513901 32 H 5.483352 5.992645 7.272803 8.297543 9.265417 33 H 5.617541 5.177189 6.617160 7.256366 8.332810 26 27 28 29 30 26 H 0.000000 27 H 1.774097 0.000000 28 H 3.087976 2.528861 0.000000 29 H 2.531067 3.087592 1.766361 0.000000 30 H 6.552861 6.066621 4.709693 5.318822 0.000000 31 H 7.878186 7.917632 6.399107 6.350194 2.652301 32 H 8.149032 8.482156 7.655999 7.287466 4.319349 33 H 7.034973 7.163423 7.093240 6.965422 4.325890 31 32 33 31 H 0.000000 32 H 2.686334 0.000000 33 H 4.326764 2.664980 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.540871 -0.915198 0.536374 2 6 0 3.219504 -0.748492 -0.837848 3 6 0 3.142049 0.545633 -1.160331 4 6 0 2.419421 1.259170 -0.001678 5 6 0 2.989049 0.428619 1.185801 6 1 0 4.074596 0.516001 1.289875 7 1 0 2.495378 0.634815 2.141614 8 6 0 0.968900 0.723996 0.032969 9 6 0 1.044172 -0.588083 0.338055 10 6 0 0.018518 -1.647252 0.444902 11 8 0 0.161797 -2.638004 1.138285 12 8 0 -1.061468 -1.425811 -0.330660 13 6 0 -2.101702 -2.427079 -0.256598 14 6 0 -3.185569 -2.031498 -1.241550 15 1 0 -2.789593 -1.985417 -2.261020 16 1 0 -3.995551 -2.768698 -1.218542 17 1 0 -3.604404 -1.051446 -0.990940 18 1 0 -1.668091 -3.404120 -0.492363 19 1 0 -2.475167 -2.471851 0.771878 20 6 0 -0.164949 1.605007 -0.321449 21 8 0 -0.073338 2.481526 -1.160832 22 8 0 -1.270343 1.375412 0.412227 23 6 0 -2.413238 2.204121 0.098916 24 6 0 -3.508950 1.861484 1.090528 25 1 0 -4.398082 2.467962 0.886377 26 1 0 -3.787450 0.805146 1.017974 27 1 0 -3.183717 2.060467 2.116654 28 1 0 -2.114961 3.255408 0.160889 29 1 0 -2.716409 2.007402 -0.934909 30 1 0 2.504020 2.345498 0.025651 31 1 0 3.454400 1.035029 -2.075337 32 1 0 3.614947 -1.567213 -1.428072 33 1 0 2.728433 -1.846542 1.069564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032656 0.3941272 0.2806052 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9608791077 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000030 -0.000120 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870878682 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000002587 -0.000002404 -0.000009372 2 6 0.000001005 -0.000005483 0.000010119 3 6 -0.000004797 0.000001981 -0.000002005 4 6 -0.000005716 -0.000002223 -0.000000787 5 6 -0.000002631 0.000001389 0.000001045 6 1 -0.000002774 -0.000000223 0.000000508 7 1 -0.000001776 0.000000284 -0.000000221 8 6 0.000001210 0.000000511 0.000004034 9 6 -0.000002073 0.000004727 0.000000369 10 6 -0.000000857 -0.000005428 0.000001515 11 8 0.000000812 -0.000000899 0.000000209 12 8 0.000001905 0.000001837 -0.000002877 13 6 -0.000000179 -0.000002705 0.000001151 14 6 0.000002540 -0.000000129 -0.000000652 15 1 0.000001967 -0.000001047 -0.000000871 16 1 0.000002603 -0.000001335 -0.000001363 17 1 0.000002368 -0.000000965 -0.000000582 18 1 0.000000734 -0.000001936 -0.000001697 19 1 0.000001812 -0.000001381 -0.000000832 20 6 0.000000330 0.000001161 0.000004987 21 8 -0.000001229 0.000001966 -0.000000387 22 8 0.000001450 -0.000000228 -0.000004220 23 6 -0.000002276 0.000003164 0.000000684 24 6 0.000002958 0.000001496 -0.000000175 25 1 0.000002022 0.000001667 0.000000345 26 1 0.000001682 0.000001509 0.000000134 27 1 0.000001799 0.000001685 0.000000242 28 1 0.000001808 0.000002169 -0.000000069 29 1 0.000003098 0.000000993 -0.000000100 30 1 -0.000003239 0.000002525 0.000000764 31 1 -0.000001596 -0.000001345 0.000000534 32 1 -0.000002961 0.000000099 -0.000001563 33 1 -0.000002588 -0.000001431 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010119 RMS 0.000002520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005762 RMS 0.000001042 Search for a local minimum. Step number 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 7.57D-08 DEPred=-1.09D-08 R=-6.93D+00 Trust test=-6.93D+00 RLast= 3.98D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 1 1 1 -1 0 1 1 1 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00034 0.00339 0.00408 0.00472 0.00575 Eigenvalues --- 0.00908 0.01027 0.01084 0.01542 0.01662 Eigenvalues --- 0.01933 0.02421 0.02452 0.02494 0.02967 Eigenvalues --- 0.03867 0.04287 0.04742 0.05341 0.05343 Eigenvalues --- 0.05525 0.05612 0.05630 0.05652 0.05676 Eigenvalues --- 0.05733 0.05764 0.06293 0.06499 0.06534 Eigenvalues --- 0.06637 0.07054 0.09257 0.09801 0.11307 Eigenvalues --- 0.11356 0.12348 0.13290 0.13587 0.13671 Eigenvalues --- 0.15257 0.15868 0.15986 0.15995 0.16004 Eigenvalues --- 0.16008 0.16102 0.16241 0.17639 0.20202 Eigenvalues --- 0.20995 0.21191 0.21909 0.22355 0.22522 Eigenvalues --- 0.23860 0.24433 0.24833 0.25040 0.25373 Eigenvalues --- 0.25608 0.27820 0.28207 0.28844 0.30254 Eigenvalues --- 0.30851 0.31073 0.32960 0.33678 0.34136 Eigenvalues --- 0.34526 0.34638 0.34667 0.34687 0.34708 Eigenvalues --- 0.34731 0.34776 0.34838 0.34863 0.34924 Eigenvalues --- 0.35078 0.35648 0.35752 0.35871 0.37625 Eigenvalues --- 0.39648 0.42175 0.50150 0.54150 0.56257 Eigenvalues --- 0.59147 0.89054 0.91269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.60470228D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09306 -0.02957 -0.19842 0.14839 -0.01347 Iteration 1 RMS(Cart)= 0.00025705 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91338 0.00001 0.00002 0.00001 0.00003 2.91341 R2 2.94486 0.00000 0.00000 -0.00001 0.00000 2.94486 R3 2.91927 0.00000 -0.00003 0.00000 -0.00003 2.91924 R4 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R5 2.52458 0.00000 -0.00001 0.00000 -0.00001 2.52457 R6 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R7 2.91153 0.00000 0.00001 -0.00001 0.00000 2.91153 R8 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R9 2.94239 0.00000 0.00001 -0.00001 0.00000 2.94240 R10 2.92244 0.00000 -0.00001 -0.00001 -0.00002 2.92241 R11 2.05973 0.00000 0.00000 0.00000 0.00000 2.05972 R12 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R13 2.06992 0.00000 0.00000 0.00000 0.00000 2.06993 R14 2.54959 0.00000 0.00000 0.00000 0.00000 2.54959 R15 2.79488 0.00000 -0.00001 0.00000 -0.00001 2.79487 R16 2.79349 0.00000 0.00001 0.00000 0.00001 2.79349 R17 2.30120 0.00000 0.00000 0.00000 0.00000 2.30120 R18 2.54721 0.00000 -0.00001 0.00000 -0.00001 2.54720 R19 2.73202 0.00000 0.00000 0.00000 0.00000 2.73202 R20 2.86677 0.00000 0.00000 0.00000 0.00000 2.86677 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 R23 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R24 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R25 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R26 2.29992 0.00000 0.00000 0.00000 0.00000 2.29992 R27 2.54439 0.00000 0.00001 0.00000 0.00001 2.54441 R28 2.73269 0.00000 -0.00001 0.00000 -0.00001 2.73268 R29 2.86671 0.00000 0.00000 0.00000 0.00000 2.86671 R30 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R31 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R34 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 A1 1.72301 0.00000 0.00000 0.00000 0.00000 1.72301 A2 1.86413 0.00000 0.00000 -0.00001 -0.00001 1.86412 A3 2.04082 0.00000 -0.00002 0.00000 -0.00002 2.04081 A4 1.72090 0.00000 0.00001 0.00001 0.00001 1.72091 A5 2.07570 0.00000 0.00000 0.00001 0.00000 2.07570 A6 1.99397 0.00000 0.00001 0.00000 0.00001 1.99398 A7 1.86962 0.00000 0.00000 0.00000 -0.00001 1.86961 A8 2.17033 0.00000 -0.00001 0.00000 -0.00001 2.17031 A9 2.24127 0.00000 0.00001 0.00001 0.00003 2.24129 A10 1.86950 0.00000 0.00000 0.00000 0.00000 1.86950 A11 2.24540 0.00000 0.00001 0.00000 0.00001 2.24541 A12 2.16642 0.00000 -0.00001 0.00000 -0.00001 2.16641 A13 1.72633 0.00000 0.00000 0.00001 0.00000 1.72634 A14 1.87182 0.00000 0.00001 0.00000 0.00000 1.87182 A15 2.03089 0.00000 0.00000 0.00000 0.00000 2.03088 A16 1.71273 0.00000 0.00000 0.00001 0.00001 1.71274 A17 2.00110 0.00000 0.00001 0.00000 0.00001 2.00111 A18 1.60774 0.00000 -0.00001 0.00000 -0.00001 1.60773 A19 1.97566 0.00000 0.00001 0.00000 0.00001 1.97566 A20 1.97835 0.00000 0.00000 0.00000 0.00000 1.97835 A21 1.97463 0.00000 0.00000 0.00000 0.00000 1.97464 A22 1.98253 0.00000 -0.00001 0.00000 -0.00001 1.98252 A23 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A24 1.86427 0.00000 0.00000 0.00000 -0.00001 1.86426 A25 2.10314 0.00000 0.00001 0.00001 0.00002 2.10317 A26 2.31347 0.00000 -0.00001 -0.00001 -0.00001 2.31346 A27 1.86399 0.00000 0.00001 0.00000 0.00000 1.86399 A28 2.10740 0.00000 0.00000 0.00001 0.00001 2.10741 A29 2.31099 0.00000 -0.00001 -0.00001 -0.00001 2.31098 A30 2.14416 0.00000 0.00000 0.00000 -0.00001 2.14416 A31 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A32 2.15982 0.00000 0.00001 0.00000 0.00001 2.15983 A33 2.01889 0.00000 0.00001 0.00000 0.00001 2.01889 A34 1.87572 0.00000 0.00000 0.00000 -0.00001 1.87571 A35 1.89876 0.00000 0.00000 0.00000 0.00000 1.89877 A36 1.89844 0.00000 0.00000 0.00000 -0.00001 1.89843 A37 1.95619 0.00000 0.00000 0.00000 0.00001 1.95620 A38 1.95710 0.00000 0.00000 0.00000 0.00000 1.95710 A39 1.87641 0.00000 0.00000 0.00000 0.00000 1.87641 A40 1.93607 0.00000 -0.00001 0.00000 -0.00001 1.93606 A41 1.91681 0.00000 0.00000 0.00000 0.00000 1.91681 A42 1.93705 0.00000 0.00000 0.00000 0.00001 1.93705 A43 1.89163 0.00000 0.00000 0.00000 0.00000 1.89163 A44 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A45 1.89096 0.00000 0.00000 0.00000 0.00000 1.89096 A46 2.13717 0.00000 0.00002 0.00000 0.00001 2.13718 A47 1.97930 0.00000 -0.00001 -0.00001 -0.00002 1.97929 A48 2.16568 0.00000 -0.00001 0.00001 0.00000 2.16568 A49 2.01869 0.00000 0.00000 0.00000 0.00001 2.01870 A50 1.87527 0.00000 0.00000 0.00000 0.00000 1.87527 A51 1.89947 0.00000 0.00000 0.00001 0.00001 1.89947 A52 1.89692 0.00000 0.00001 0.00000 0.00001 1.89693 A53 1.95710 0.00000 0.00000 0.00000 0.00000 1.95710 A54 1.95685 0.00000 0.00000 0.00000 -0.00001 1.95684 A55 1.87697 0.00000 0.00000 0.00000 -0.00001 1.87696 A56 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A57 1.93728 0.00000 -0.00001 0.00000 -0.00001 1.93727 A58 1.93594 0.00000 0.00001 0.00000 0.00001 1.93595 A59 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A60 1.89146 0.00000 0.00000 0.00000 0.00000 1.89147 A61 1.88923 0.00000 0.00000 0.00000 0.00000 1.88923 A62 3.75722 0.00000 0.00000 0.00000 0.00000 3.75722 A63 4.03776 0.00000 0.00001 0.00002 0.00002 4.03778 D1 -0.63105 0.00000 -0.00001 0.00000 0.00000 -0.63106 D2 2.57319 0.00000 0.00000 -0.00003 -0.00003 2.57317 D3 1.14557 0.00000 0.00000 0.00001 0.00001 1.14558 D4 -1.93337 0.00000 0.00001 -0.00002 -0.00001 -1.93339 D5 -2.87933 0.00000 0.00001 -0.00001 0.00000 -2.87933 D6 0.32491 0.00000 0.00002 -0.00004 -0.00002 0.32489 D7 0.94066 0.00000 0.00001 0.00000 0.00000 0.94066 D8 -1.08980 0.00000 0.00000 0.00000 0.00000 -1.08980 D9 2.98063 0.00000 -0.00001 0.00000 -0.00001 2.98063 D10 -0.95487 0.00000 0.00000 0.00001 0.00001 -0.95486 D11 -2.98533 0.00000 0.00000 0.00001 0.00001 -2.98532 D12 1.08510 0.00000 -0.00001 0.00001 0.00000 1.08510 D13 -3.11779 0.00000 -0.00002 0.00000 -0.00001 -3.11781 D14 1.13493 0.00000 -0.00002 0.00000 -0.00002 1.13492 D15 -1.07782 0.00000 -0.00003 0.00000 -0.00003 -1.07784 D16 -1.16028 0.00000 -0.00001 0.00000 -0.00001 -1.16029 D17 1.94339 0.00000 -0.00001 -0.00002 -0.00003 1.94336 D18 0.61787 0.00000 -0.00001 0.00000 -0.00001 0.61787 D19 -2.56164 0.00000 0.00000 -0.00002 -0.00002 -2.56167 D20 2.83802 0.00000 0.00000 0.00001 0.00001 2.83803 D21 -0.34150 0.00000 0.00000 -0.00001 0.00000 -0.34150 D22 0.00633 0.00000 0.00000 -0.00001 0.00000 0.00633 D23 -3.07099 0.00000 -0.00003 0.00003 0.00000 -3.07099 D24 3.08190 0.00000 -0.00001 0.00003 0.00002 3.08192 D25 0.00458 0.00000 -0.00004 0.00006 0.00002 0.00461 D26 0.62153 0.00000 0.00000 0.00001 0.00001 0.62154 D27 -1.14920 0.00000 0.00001 -0.00001 0.00000 -1.14921 D28 2.86696 0.00000 0.00000 -0.00001 -0.00001 2.86695 D29 -2.58069 0.00000 0.00003 -0.00002 0.00000 -2.58069 D30 1.93176 0.00000 0.00003 -0.00004 -0.00001 1.93175 D31 -0.33526 0.00000 0.00002 -0.00004 -0.00002 -0.33528 D32 -0.93834 0.00000 0.00000 -0.00001 -0.00001 -0.93835 D33 1.09300 0.00000 0.00000 -0.00001 -0.00001 1.09300 D34 -2.97472 0.00000 0.00000 -0.00001 0.00000 -2.97472 D35 0.96408 0.00000 0.00000 -0.00001 -0.00001 0.96407 D36 2.99542 0.00000 0.00001 -0.00001 0.00000 2.99542 D37 -1.07230 0.00000 0.00001 -0.00001 0.00000 -1.07230 D38 1.12732 0.00000 -0.00001 0.00002 0.00000 1.12732 D39 -1.95017 0.00000 -0.00007 0.00002 -0.00005 -1.95022 D40 -0.65323 0.00000 -0.00001 0.00000 0.00000 -0.65323 D41 2.55247 0.00000 -0.00007 0.00001 -0.00006 2.55241 D42 -2.87212 0.00000 -0.00001 0.00001 0.00001 -2.87212 D43 0.33357 0.00000 -0.00007 0.00002 -0.00005 0.33352 D44 0.02149 0.00000 0.00001 0.00000 0.00001 0.02150 D45 -3.07595 0.00000 0.00001 0.00002 0.00003 -3.07593 D46 3.08809 0.00000 0.00008 -0.00001 0.00008 3.08817 D47 -0.00936 0.00000 0.00008 0.00001 0.00009 -0.00926 D48 0.58139 0.00000 -0.00021 0.00008 -0.00013 0.58126 D49 -2.51311 0.00000 -0.00022 0.00008 -0.00013 -2.51324 D50 -2.47686 0.00000 -0.00029 0.00008 -0.00020 -2.47706 D51 0.71182 0.00000 -0.00030 0.00009 -0.00021 0.71162 D52 0.49105 0.00000 0.00022 -0.00004 0.00018 0.49123 D53 -2.61521 0.00000 0.00024 -0.00005 0.00019 -2.61502 D54 -2.69972 0.00000 0.00023 -0.00007 0.00016 -2.69956 D55 0.47720 0.00000 0.00024 -0.00007 0.00017 0.47737 D56 -3.13344 0.00000 -0.00002 -0.00002 -0.00003 -3.13347 D57 0.04385 0.00000 0.00000 -0.00002 -0.00002 0.04383 D58 -3.09543 0.00000 0.00012 0.00011 0.00022 -3.09520 D59 -0.97381 0.00000 0.00012 0.00011 0.00023 -0.97358 D60 1.06524 0.00000 0.00012 0.00011 0.00023 1.06547 D61 1.04860 0.00000 -0.00002 0.00003 0.00000 1.04861 D62 3.13928 0.00000 -0.00002 0.00003 0.00000 3.13928 D63 -1.05344 0.00000 -0.00002 0.00002 0.00001 -1.05343 D64 -1.03671 0.00000 -0.00002 0.00002 0.00000 -1.03671 D65 1.05397 0.00000 -0.00003 0.00002 0.00000 1.05396 D66 -3.13875 0.00000 -0.00002 0.00002 0.00000 -3.13875 D67 3.13405 0.00000 -0.00003 0.00002 -0.00001 3.13404 D68 -1.05846 0.00000 -0.00003 0.00002 -0.00001 -1.05847 D69 1.03201 0.00000 -0.00002 0.00002 -0.00001 1.03200 D70 -3.13388 0.00000 0.00002 0.00000 0.00002 -3.13386 D71 0.05570 0.00000 0.00000 0.00001 0.00001 0.05571 D72 -3.07255 0.00000 -0.00010 -0.00002 -0.00011 -3.07266 D73 -0.94970 0.00000 -0.00010 -0.00002 -0.00011 -0.94982 D74 1.08956 0.00000 -0.00009 -0.00002 -0.00011 1.08945 D75 -3.13928 0.00000 0.00009 0.00003 0.00012 -3.13916 D76 -1.04769 0.00000 0.00009 0.00002 0.00011 -1.04758 D77 1.05336 0.00000 0.00008 0.00002 0.00011 1.05346 D78 1.05749 0.00000 0.00009 0.00002 0.00011 1.05760 D79 -3.13411 0.00000 0.00009 0.00002 0.00011 -3.13400 D80 -1.03306 0.00000 0.00009 0.00002 0.00010 -1.03296 D81 -1.05613 0.00000 0.00010 0.00003 0.00013 -1.05601 D82 1.03546 0.00000 0.00009 0.00003 0.00012 1.03557 D83 3.13650 0.00000 0.00009 0.00002 0.00012 3.13662 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.227825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5448 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3359 -DE/DX = 0.0 ! ! R6 R(2,32) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5407 -DE/DX = 0.0 ! ! R8 R(3,31) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,5) 1.557 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5465 -DE/DX = 0.0 ! ! R11 R(4,30) 1.09 -DE/DX = 0.0 ! ! R12 R(5,6) 1.094 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3492 -DE/DX = 0.0 ! ! R15 R(8,20) 1.479 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4782 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2177 -DE/DX = 0.0 ! ! R18 R(10,12) 1.3479 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4457 -DE/DX = 0.0 ! ! R20 R(13,14) 1.517 -DE/DX = 0.0 ! ! R21 R(13,18) 1.0946 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0951 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0946 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0955 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0949 -DE/DX = 0.0 ! ! R26 R(20,21) 1.2171 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3464 -DE/DX = 0.0 ! ! R28 R(22,23) 1.4461 -DE/DX = 0.0 ! ! R29 R(23,24) 1.517 -DE/DX = 0.0 ! ! R30 R(23,28) 1.0945 -DE/DX = 0.0 ! ! R31 R(23,29) 1.0952 -DE/DX = 0.0 ! ! R32 R(24,25) 1.0955 -DE/DX = 0.0 ! ! R33 R(24,26) 1.0948 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,5) 98.7213 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.807 -DE/DX = 0.0 ! ! A3 A(2,1,33) 116.9305 -DE/DX = 0.0 ! ! A4 A(5,1,9) 98.6003 -DE/DX = 0.0 ! ! A5 A(5,1,33) 118.9287 -DE/DX = 0.0 ! ! A6 A(9,1,33) 114.246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.1211 -DE/DX = 0.0 ! ! A8 A(1,2,32) 124.3505 -DE/DX = 0.0 ! ! A9 A(3,2,32) 128.4151 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.1147 -DE/DX = 0.0 ! ! A11 A(2,3,31) 128.652 -DE/DX = 0.0 ! ! A12 A(4,3,31) 124.1266 -DE/DX = 0.0 ! ! A13 A(3,4,5) 98.9115 -DE/DX = 0.0 ! ! A14 A(3,4,8) 107.2474 -DE/DX = 0.0 ! ! A15 A(3,4,30) 116.3612 -DE/DX = 0.0 ! ! A16 A(5,4,8) 98.1323 -DE/DX = 0.0 ! ! A17 A(8,4,30) 114.6544 -DE/DX = 0.0 ! ! A18 A(1,5,4) 92.117 -DE/DX = 0.0 ! ! A19 A(1,5,6) 113.1968 -DE/DX = 0.0 ! ! A20 A(1,5,7) 113.3509 -DE/DX = 0.0 ! ! A21 A(4,5,6) 113.1382 -DE/DX = 0.0 ! ! A22 A(4,5,7) 113.5904 -DE/DX = 0.0 ! ! A23 A(6,5,7) 110.4358 -DE/DX = 0.0 ! ! A24 A(4,8,9) 106.8148 -DE/DX = 0.0 ! ! A25 A(4,8,20) 120.5011 -DE/DX = 0.0 ! ! A26 A(9,8,20) 132.5522 -DE/DX = 0.0 ! ! A27 A(1,9,8) 106.7987 -DE/DX = 0.0 ! ! A28 A(1,9,10) 120.7452 -DE/DX = 0.0 ! ! A29 A(8,9,10) 132.4101 -DE/DX = 0.0 ! ! A30 A(9,10,11) 122.8515 -DE/DX = 0.0 ! ! A31 A(9,10,12) 113.3667 -DE/DX = 0.0 ! ! A32 A(11,10,12) 123.7486 -DE/DX = 0.0 ! ! A33 A(10,12,13) 115.6738 -DE/DX = 0.0 ! ! A34 A(12,13,14) 107.4708 -DE/DX = 0.0 ! ! A35 A(12,13,18) 108.7911 -DE/DX = 0.0 ! ! A36 A(12,13,19) 108.7724 -DE/DX = 0.0 ! ! A37 A(14,13,18) 112.0816 -DE/DX = 0.0 ! ! A38 A(14,13,19) 112.1336 -DE/DX = 0.0 ! ! A39 A(18,13,19) 107.5104 -DE/DX = 0.0 ! ! A40 A(13,14,15) 110.9285 -DE/DX = 0.0 ! ! A41 A(13,14,16) 109.8253 -DE/DX = 0.0 ! ! A42 A(13,14,17) 110.9847 -DE/DX = 0.0 ! ! A43 A(15,14,16) 108.3823 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.293 -DE/DX = 0.0 ! ! A45 A(16,14,17) 108.3442 -DE/DX = 0.0 ! ! A46 A(8,20,21) 122.4506 -DE/DX = 0.0 ! ! A47 A(8,20,22) 113.4056 -DE/DX = 0.0 ! ! A48 A(21,20,22) 124.0843 -DE/DX = 0.0 ! ! A49 A(20,22,23) 115.6627 -DE/DX = 0.0 ! ! A50 A(22,23,24) 107.4452 -DE/DX = 0.0 ! ! A51 A(22,23,28) 108.8313 -DE/DX = 0.0 ! ! A52 A(22,23,29) 108.6856 -DE/DX = 0.0 ! ! A53 A(24,23,28) 112.1334 -DE/DX = 0.0 ! ! A54 A(24,23,29) 112.119 -DE/DX = 0.0 ! ! A55 A(28,23,29) 107.5425 -DE/DX = 0.0 ! ! A56 A(23,24,25) 109.8393 -DE/DX = 0.0 ! ! A57 A(23,24,26) 110.9981 -DE/DX = 0.0 ! ! A58 A(23,24,27) 110.9212 -DE/DX = 0.0 ! ! A59 A(25,24,26) 108.3815 -DE/DX = 0.0 ! ! A60 A(25,24,27) 108.3729 -DE/DX = 0.0 ! ! A61 A(26,24,27) 108.2447 -DE/DX = 0.0 ! ! A62 L(5,4,30,3,-1) 215.2727 -DE/DX = 0.0 ! ! A63 L(5,4,30,3,-2) 231.3464 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -36.1567 -DE/DX = 0.0 ! ! D2 D(5,1,2,32) 147.433 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 65.6362 -DE/DX = 0.0 ! ! D4 D(9,1,2,32) -110.7741 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -164.9735 -DE/DX = 0.0 ! ! D6 D(33,1,2,32) 18.6162 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 53.8957 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -62.4409 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 170.7778 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) -54.7102 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -171.0469 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) 62.1718 -DE/DX = 0.0 ! ! D13 D(33,1,5,4) -178.6364 -DE/DX = 0.0 ! ! D14 D(33,1,5,6) 65.027 -DE/DX = 0.0 ! ! D15 D(33,1,5,7) -61.7544 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) -66.4794 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) 111.3478 -DE/DX = 0.0 ! ! D18 D(5,1,9,8) 35.4015 -DE/DX = 0.0 ! ! D19 D(5,1,9,10) -146.7713 -DE/DX = 0.0 ! ! D20 D(33,1,9,8) 162.6064 -DE/DX = 0.0 ! ! D21 D(33,1,9,10) -19.5665 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.3628 -DE/DX = 0.0 ! ! D23 D(1,2,3,31) -175.9547 -DE/DX = 0.0 ! ! D24 D(32,2,3,4) 176.5801 -DE/DX = 0.0 ! ! D25 D(32,2,3,31) 0.2626 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 35.6111 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) -65.8445 -DE/DX = 0.0 ! ! D28 D(2,3,4,30) 164.2647 -DE/DX = 0.0 ! ! D29 D(31,3,4,5) -147.8627 -DE/DX = 0.0 ! ! D30 D(31,3,4,8) 110.6816 -DE/DX = 0.0 ! ! D31 D(31,3,4,30) -19.2091 -DE/DX = 0.0 ! ! D32 D(3,4,5,1) -53.7628 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 62.6244 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) -170.4388 -DE/DX = 0.0 ! ! D35 D(8,4,5,1) 55.2376 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 171.6248 -DE/DX = 0.0 ! ! D37 D(8,4,5,7) -61.4383 -DE/DX = 0.0 ! ! D38 D(3,4,8,9) 64.5906 -DE/DX = 0.0 ! ! D39 D(3,4,8,20) -111.7365 -DE/DX = 0.0 ! ! D40 D(5,4,8,9) -37.427 -DE/DX = 0.0 ! ! D41 D(5,4,8,20) 146.2458 -DE/DX = 0.0 ! ! D42 D(30,4,8,9) -164.5606 -DE/DX = 0.0 ! ! D43 D(30,4,8,20) 19.1122 -DE/DX = 0.0 ! ! D44 D(4,8,9,1) 1.2315 -DE/DX = 0.0 ! ! D45 D(4,8,9,10) -176.2391 -DE/DX = 0.0 ! ! D46 D(20,8,9,1) 176.9345 -DE/DX = 0.0 ! ! D47 D(20,8,9,10) -0.536 -DE/DX = 0.0 ! ! D48 D(4,8,20,21) 33.3114 -DE/DX = 0.0 ! ! D49 D(4,8,20,22) -143.9905 -DE/DX = 0.0 ! ! D50 D(9,8,20,21) -141.9137 -DE/DX = 0.0 ! ! D51 D(9,8,20,22) 40.7844 -DE/DX = 0.0 ! ! D52 D(1,9,10,11) 28.135 -DE/DX = 0.0 ! ! D53 D(1,9,10,12) -149.8407 -DE/DX = 0.0 ! ! D54 D(8,9,10,11) -154.6828 -DE/DX = 0.0 ! ! D55 D(8,9,10,12) 27.3415 -DE/DX = 0.0 ! ! D56 D(9,10,12,13) -179.533 -DE/DX = 0.0 ! ! D57 D(11,10,12,13) 2.5122 -DE/DX = 0.0 ! ! D58 D(10,12,13,14) -177.3549 -DE/DX = 0.0 ! ! D59 D(10,12,13,18) -55.7952 -DE/DX = 0.0 ! ! D60 D(10,12,13,19) 61.0335 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 60.0804 -DE/DX = 0.0 ! ! D62 D(12,13,14,16) 179.8674 -DE/DX = 0.0 ! ! D63 D(12,13,14,17) -60.3574 -DE/DX = 0.0 ! ! D64 D(18,13,14,15) -59.3991 -DE/DX = 0.0 ! ! D65 D(18,13,14,16) 60.3879 -DE/DX = 0.0 ! ! D66 D(18,13,14,17) -179.8369 -DE/DX = 0.0 ! ! D67 D(19,13,14,15) 179.5676 -DE/DX = 0.0 ! ! D68 D(19,13,14,16) -60.6453 -DE/DX = 0.0 ! ! D69 D(19,13,14,17) 59.1298 -DE/DX = 0.0 ! ! D70 D(8,20,22,23) -179.558 -DE/DX = 0.0 ! ! D71 D(21,20,22,23) 3.1911 -DE/DX = 0.0 ! ! D72 D(20,22,23,24) -176.0442 -DE/DX = 0.0 ! ! D73 D(20,22,23,28) -54.414 -DE/DX = 0.0 ! ! D74 D(20,22,23,29) 62.4271 -DE/DX = 0.0 ! ! D75 D(22,23,24,25) -179.8674 -DE/DX = 0.0 ! ! D76 D(22,23,24,26) -60.0281 -DE/DX = 0.0 ! ! D77 D(22,23,24,27) 60.3529 -DE/DX = 0.0 ! ! D78 D(28,23,24,25) 60.5895 -DE/DX = 0.0 ! ! D79 D(28,23,24,26) -179.5712 -DE/DX = 0.0 ! ! D80 D(28,23,24,27) -59.1902 -DE/DX = 0.0 ! ! D81 D(29,23,24,25) -60.5121 -DE/DX = 0.0 ! ! D82 D(29,23,24,26) 59.3272 -DE/DX = 0.0 ! ! D83 D(29,23,24,27) 179.7082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047701 0.045365 -0.009614 2 6 0 0.097059 -0.035522 1.523135 3 6 0 1.393849 -0.219092 1.786561 4 6 0 2.130817 -0.253649 0.433976 5 6 0 1.277412 0.799144 -0.332655 6 1 0 1.324809 1.797433 0.112377 7 1 0 1.499448 0.847162 -1.404196 8 6 0 1.648976 -1.515810 -0.318620 9 6 0 0.334363 -1.343295 -0.568268 10 6 0 -0.686817 -2.217613 -1.183070 11 8 0 -1.683650 -1.784190 -1.732039 12 8 0 -0.424343 -3.531523 -1.035934 13 6 0 -1.387056 -4.432759 -1.628443 14 6 0 -0.949962 -5.847412 -1.298161 15 1 0 -0.916179 -6.003445 -0.215225 16 1 0 -1.657095 -6.564833 -1.728668 17 1 0 0.044206 -6.056064 -1.706605 18 1 0 -2.378788 -4.203848 -1.225601 19 1 0 -1.420374 -4.252670 -2.708120 20 6 0 2.571633 -2.647511 -0.553917 21 8 0 3.446036 -2.952278 0.235879 22 8 0 2.381024 -3.255259 -1.740172 23 6 0 3.251656 -4.376308 -2.016543 24 6 0 2.947168 -4.852356 -3.424358 25 1 0 3.586200 -5.706256 -3.674443 26 1 0 1.901882 -5.165063 -3.515287 27 1 0 3.131893 -4.057701 -4.154225 28 1 0 4.291194 -4.051777 -1.906754 29 1 0 3.068402 -5.155491 -1.269082 30 1 0 3.213263 -0.130871 0.469330 31 1 0 1.873480 -0.381838 2.744566 32 1 0 -0.734292 -0.009123 2.218262 33 1 0 -0.986438 0.440384 -0.396406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541693 0.000000 3 C 2.318243 1.335948 0.000000 4 C 2.243240 2.317330 1.540715 0.000000 5 C 1.558353 2.352415 2.354026 1.557048 0.000000 6 H 2.228993 2.618651 2.621838 2.227109 1.094020 7 H 2.231907 3.363791 3.365855 2.233672 1.095356 8 C 2.326256 2.826970 2.485629 1.546487 2.344626 9 C 1.544812 2.478013 2.816302 2.327889 2.352637 10 C 2.628029 3.563639 4.140285 3.796189 3.698949 11 O 2.998391 4.101820 4.929612 4.645895 4.171304 12 O 3.740230 4.363797 4.716408 4.408394 4.705875 13 C 4.946521 5.609879 6.095135 5.839004 6.012592 14 C 6.099119 6.544771 6.832784 6.616773 7.076023 15 H 6.114297 6.297988 6.542332 6.539556 7.148486 16 H 7.017123 7.502212 7.869785 7.671789 8.049120 17 H 6.333693 6.832346 6.934982 6.527178 7.099466 18 H 4.996839 5.573178 6.259727 6.220514 6.260597 19 H 5.257306 6.163640 6.662713 6.202894 6.200138 20 C 3.795887 4.154534 3.572426 2.626942 3.688278 21 O 4.610026 4.623867 3.753184 3.008595 4.370278 22 O 4.448332 5.121755 4.757170 3.714725 4.431394 23 C 5.870666 6.428315 5.932747 4.925205 5.789510 24 C 6.679625 7.470121 7.143781 6.058158 6.654785 25 H 7.727700 8.446665 8.045988 6.980556 7.669307 26 H 6.575651 7.413183 7.268447 6.306432 6.789027 27 H 6.642498 7.590821 7.283451 6.043555 6.452321 28 H 6.261926 6.744272 6.060087 4.957017 5.923859 29 H 6.192355 6.545185 6.042277 5.273284 6.288261 30 H 3.300657 3.290946 2.247921 1.089961 2.292516 31 H 3.385107 2.183461 1.083654 2.328407 3.349523 32 H 2.331910 1.083994 2.181613 3.384128 3.347749 33 H 1.089437 2.255014 3.296364 3.299772 2.292987 6 7 8 9 10 6 H 0.000000 7 H 1.798195 0.000000 8 C 3.356847 2.604702 0.000000 9 C 3.362802 2.618072 1.349182 0.000000 10 C 4.673908 3.771140 2.587611 1.478249 0.000000 11 O 5.027994 4.142899 3.629901 2.370892 1.217743 12 O 5.725027 4.796820 2.979311 2.362772 1.347926 13 C 7.014268 6.021608 4.409276 3.692160 2.365495 14 C 8.099868 7.129388 5.145557 4.740180 3.641145 15 H 8.122995 7.360688 5.170065 4.837922 3.914314 16 H 9.066901 8.062674 6.197658 5.707617 4.487476 17 H 8.162479 7.061425 5.011556 4.856974 3.942359 18 H 7.177896 6.370660 4.926565 3.997003 2.609541 19 H 7.217685 6.019457 4.756156 4.015287 2.646761 20 C 4.664338 3.753038 1.478989 2.589703 3.346362 21 O 5.203327 4.573270 2.366503 3.594161 4.430985 22 O 5.484271 4.209504 2.362708 3.036081 3.286141 23 C 6.808827 5.543451 3.692422 4.450536 4.567956 24 C 7.704559 6.217834 4.739563 5.224702 5.017080 25 H 8.703978 7.242641 5.707383 6.265636 6.052788 26 H 7.872059 6.384788 4.857952 5.074244 4.563778 27 H 7.466729 5.855359 4.834473 5.296534 5.176509 28 H 6.862185 5.660920 3.991818 4.978346 5.354294 29 H 7.300116 6.205781 4.020625 4.743306 4.768669 30 H 2.722505 2.720995 2.232917 3.291603 4.721816 31 H 3.461023 4.343106 3.274050 3.777320 5.035028 32 H 3.455183 4.341085 3.792867 3.269065 4.055704 33 H 2.728059 2.713068 3.283010 2.226109 2.788110 11 12 13 14 15 11 O 0.000000 12 O 2.263534 0.000000 13 C 2.667136 1.445721 0.000000 14 C 4.151665 2.389221 1.517030 0.000000 15 H 4.548829 2.650634 2.164709 1.094641 0.000000 16 H 4.780717 3.346718 2.151442 1.095475 1.776126 17 H 4.608149 2.653798 2.165581 1.094866 1.774633 18 H 2.567964 2.075535 1.094629 2.179016 2.529552 19 H 2.667478 2.075653 1.095100 2.180017 3.087710 20 C 4.498969 3.160647 4.473582 4.816107 4.851993 21 O 5.617011 4.114957 5.387606 5.482689 5.342475 22 O 4.322694 2.905574 3.949357 4.243830 4.555166 23 C 5.581869 3.897208 4.655262 4.509303 4.823191 24 C 5.807070 4.337771 4.710294 4.549557 5.152572 25 H 6.850317 5.270260 5.526408 5.122831 5.685589 26 H 5.240831 3.771865 3.861808 3.676174 4.419815 27 H 5.850239 4.758931 5.190486 5.293553 5.973988 28 H 6.393061 4.823410 5.697818 5.573545 5.812659 29 H 5.844826 3.858873 4.527979 4.077603 4.207912 30 H 5.617762 5.202157 6.638511 7.289397 7.211660 31 H 5.887254 5.430717 6.794429 7.361247 6.938661 32 H 4.433624 4.805535 5.898457 6.818898 6.472004 33 H 2.686773 4.062142 5.042413 6.352233 6.446758 16 17 18 19 20 16 H 0.000000 17 H 1.775882 0.000000 18 H 2.519557 3.087550 0.000000 19 H 2.522193 2.529873 1.766013 0.000000 20 C 5.882821 4.397137 5.232591 4.811782 0.000000 21 O 6.553773 4.997918 6.134405 5.834389 1.217063 22 O 5.221093 3.647788 4.880616 4.047515 1.346436 23 C 5.382225 3.633921 5.688342 4.724556 2.364412 24 C 5.196843 3.581449 5.798353 4.466323 3.638928 25 H 5.658209 4.066998 6.620810 5.302120 4.485861 26 H 4.221099 2.741564 4.948811 3.538554 3.944153 27 H 5.924816 4.417931 6.242259 4.780415 3.907012 28 H 6.459822 4.700440 6.706396 5.771010 2.599811 29 H 4.952553 3.185627 5.529864 4.799482 2.654845 30 H 8.363459 7.062969 7.122708 6.968214 2.791452 31 H 8.408579 7.440162 6.960730 7.454166 4.062103 32 H 7.707604 7.250941 5.671003 6.538168 5.057194 33 H 7.162246 6.706913 4.918850 5.249483 4.713785 21 22 23 24 25 21 O 0.000000 22 O 2.265132 0.000000 23 C 2.671900 1.446075 0.000000 24 C 4.154095 2.389084 1.516997 0.000000 25 H 4.784836 3.346825 2.151584 1.095467 0.000000 26 H 4.620831 2.651031 2.165701 1.094841 1.776273 27 H 4.538024 2.652428 2.164611 1.094671 1.776039 28 H 2.552267 2.076280 1.094537 2.179554 2.521714 29 H 2.694747 2.074920 1.095174 2.179864 2.521353 30 H 2.840602 3.916162 4.919835 6.125687 6.956641 31 H 3.920919 5.350423 6.365793 7.693761 8.513901 32 H 5.483352 5.992645 7.272803 8.297543 9.265417 33 H 5.617541 5.177189 6.617160 7.256366 8.332810 26 27 28 29 30 26 H 0.000000 27 H 1.774097 0.000000 28 H 3.087976 2.528861 0.000000 29 H 2.531067 3.087592 1.766361 0.000000 30 H 6.552861 6.066621 4.709693 5.318822 0.000000 31 H 7.878186 7.917632 6.399107 6.350194 2.652301 32 H 8.149032 8.482156 7.655999 7.287466 4.319349 33 H 7.034973 7.163423 7.093240 6.965422 4.325890 31 32 33 31 H 0.000000 32 H 2.686334 0.000000 33 H 4.326764 2.664980 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.540871 -0.915198 0.536374 2 6 0 3.219504 -0.748492 -0.837848 3 6 0 3.142049 0.545633 -1.160331 4 6 0 2.419421 1.259170 -0.001678 5 6 0 2.989049 0.428619 1.185801 6 1 0 4.074596 0.516001 1.289875 7 1 0 2.495378 0.634815 2.141614 8 6 0 0.968900 0.723996 0.032969 9 6 0 1.044172 -0.588083 0.338055 10 6 0 0.018518 -1.647252 0.444902 11 8 0 0.161797 -2.638004 1.138285 12 8 0 -1.061468 -1.425811 -0.330660 13 6 0 -2.101702 -2.427079 -0.256598 14 6 0 -3.185569 -2.031498 -1.241550 15 1 0 -2.789593 -1.985417 -2.261020 16 1 0 -3.995551 -2.768698 -1.218542 17 1 0 -3.604404 -1.051446 -0.990940 18 1 0 -1.668091 -3.404120 -0.492363 19 1 0 -2.475167 -2.471851 0.771878 20 6 0 -0.164949 1.605007 -0.321449 21 8 0 -0.073338 2.481526 -1.160832 22 8 0 -1.270343 1.375412 0.412227 23 6 0 -2.413238 2.204121 0.098916 24 6 0 -3.508950 1.861484 1.090528 25 1 0 -4.398082 2.467962 0.886377 26 1 0 -3.787450 0.805146 1.017974 27 1 0 -3.183717 2.060467 2.116654 28 1 0 -2.114961 3.255408 0.160889 29 1 0 -2.716409 2.007402 -0.934909 30 1 0 2.504020 2.345498 0.025651 31 1 0 3.454400 1.035029 -2.075337 32 1 0 3.614947 -1.567213 -1.428072 33 1 0 2.728433 -1.846542 1.069564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032656 0.3941272 0.2806052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18991 -19.18919 -19.13501 -19.13393 -10.31754 Alpha occ. eigenvalues -- -10.31667 -10.24480 -10.24433 -10.21373 -10.21184 Alpha occ. eigenvalues -- -10.20724 -10.20550 -10.19510 -10.18877 -10.18843 Alpha occ. eigenvalues -- -10.18831 -10.18744 -1.10116 -1.09782 -1.01194 Alpha occ. eigenvalues -- -1.01037 -0.90075 -0.79342 -0.77858 -0.75968 Alpha occ. eigenvalues -- -0.72726 -0.70926 -0.66554 -0.64950 -0.60497 Alpha occ. eigenvalues -- -0.58688 -0.56649 -0.55705 -0.54312 -0.52250 Alpha occ. eigenvalues -- -0.50076 -0.49379 -0.48921 -0.47141 -0.46215 Alpha occ. eigenvalues -- -0.44686 -0.42637 -0.42065 -0.41762 -0.40606 Alpha occ. eigenvalues -- -0.40300 -0.40099 -0.38876 -0.38412 -0.37938 Alpha occ. eigenvalues -- -0.36678 -0.36284 -0.35370 -0.35257 -0.35187 Alpha occ. eigenvalues -- -0.34023 -0.33771 -0.30270 -0.29382 -0.27749 Alpha occ. eigenvalues -- -0.27425 -0.26193 -0.23559 Alpha virt. eigenvalues -- -0.06420 0.01343 0.02928 0.06979 0.08555 Alpha virt. eigenvalues -- 0.10972 0.11162 0.12706 0.13310 0.13966 Alpha virt. eigenvalues -- 0.14035 0.14676 0.15468 0.15901 0.16112 Alpha virt. eigenvalues -- 0.16644 0.16906 0.17049 0.17640 0.18039 Alpha virt. eigenvalues -- 0.18499 0.19385 0.19650 0.20425 0.21803 Alpha virt. eigenvalues -- 0.22527 0.23680 0.23976 0.25648 0.26786 Alpha virt. eigenvalues -- 0.31100 0.31823 0.33012 0.33549 0.36086 Alpha virt. eigenvalues -- 0.39161 0.41109 0.48864 0.49781 0.50208 Alpha virt. eigenvalues -- 0.50938 0.52202 0.52434 0.52644 0.53251 Alpha virt. eigenvalues -- 0.54050 0.55398 0.55707 0.56570 0.57496 Alpha virt. eigenvalues -- 0.58091 0.58973 0.60715 0.61505 0.62157 Alpha virt. eigenvalues -- 0.62715 0.63145 0.63698 0.64812 0.66388 Alpha virt. eigenvalues -- 0.66636 0.67078 0.67700 0.68951 0.70827 Alpha virt. eigenvalues -- 0.72490 0.74909 0.75265 0.75878 0.79037 Alpha virt. eigenvalues -- 0.79301 0.81197 0.81610 0.82315 0.83268 Alpha virt. eigenvalues -- 0.84170 0.85329 0.85644 0.86242 0.87074 Alpha virt. eigenvalues -- 0.87498 0.88211 0.88919 0.90376 0.90781 Alpha virt. eigenvalues -- 0.92136 0.92970 0.93737 0.94243 0.94682 Alpha virt. eigenvalues -- 0.95243 0.97654 0.98025 0.99501 1.01086 Alpha virt. eigenvalues -- 1.03015 1.04989 1.06375 1.06979 1.09496 Alpha virt. eigenvalues -- 1.10997 1.13577 1.15052 1.16460 1.20502 Alpha virt. eigenvalues -- 1.21287 1.24841 1.25972 1.27113 1.28903 Alpha virt. eigenvalues -- 1.29849 1.34081 1.36670 1.37559 1.39059 Alpha virt. eigenvalues -- 1.39319 1.40802 1.44702 1.45676 1.47610 Alpha virt. eigenvalues -- 1.48960 1.50146 1.51769 1.54834 1.59199 Alpha virt. eigenvalues -- 1.61014 1.64149 1.65084 1.66647 1.68241 Alpha virt. eigenvalues -- 1.69532 1.71307 1.73147 1.74904 1.75809 Alpha virt. eigenvalues -- 1.78409 1.78972 1.79798 1.80553 1.82957 Alpha virt. eigenvalues -- 1.84910 1.87191 1.88950 1.89111 1.90612 Alpha virt. eigenvalues -- 1.91414 1.93005 1.93606 1.97829 1.98475 Alpha virt. eigenvalues -- 1.99326 2.00918 2.01100 2.03261 2.04740 Alpha virt. eigenvalues -- 2.06535 2.07141 2.10331 2.11137 2.13112 Alpha virt. eigenvalues -- 2.14132 2.14265 2.15651 2.17031 2.17837 Alpha virt. eigenvalues -- 2.19344 2.19717 2.20906 2.22329 2.26374 Alpha virt. eigenvalues -- 2.30324 2.30763 2.31507 2.32805 2.33607 Alpha virt. eigenvalues -- 2.34006 2.36728 2.37843 2.43155 2.44609 Alpha virt. eigenvalues -- 2.45713 2.47294 2.50316 2.51627 2.57504 Alpha virt. eigenvalues -- 2.58969 2.60267 2.61907 2.62354 2.63493 Alpha virt. eigenvalues -- 2.64514 2.66460 2.69042 2.71255 2.72770 Alpha virt. eigenvalues -- 2.78917 2.81804 2.86726 2.87727 2.91113 Alpha virt. eigenvalues -- 2.92878 2.94411 2.99410 3.06778 3.13932 Alpha virt. eigenvalues -- 3.22945 3.30823 3.96569 4.02619 4.11069 Alpha virt. eigenvalues -- 4.17037 4.18344 4.23207 4.23789 4.30047 Alpha virt. eigenvalues -- 4.32138 4.37018 4.39387 4.43127 4.49414 Alpha virt. eigenvalues -- 4.55513 4.63456 4.66410 4.74713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127667 0.362570 -0.059858 -0.057830 0.341960 -0.032533 2 C 0.362570 4.975384 0.661774 -0.062026 -0.068831 0.000850 3 C -0.059858 0.661774 4.958187 0.366040 -0.068758 0.000729 4 C -0.057830 -0.062026 0.366040 5.114265 0.341721 -0.032211 5 C 0.341960 -0.068831 -0.068758 0.341721 5.155654 0.357825 6 H -0.032533 0.000850 0.000729 -0.032211 0.357825 0.579128 7 H -0.035109 0.006561 0.006519 -0.036032 0.358154 -0.030348 8 C -0.060098 -0.039141 -0.040085 0.338603 -0.056479 0.005681 9 C 0.341029 -0.038839 -0.030542 -0.057288 -0.065086 0.006716 10 C -0.046199 0.001667 0.000322 0.006917 0.003080 -0.000052 11 O -0.002446 0.000265 -0.000028 -0.000084 -0.000029 -0.000004 12 O 0.002166 0.000109 -0.000036 -0.000039 -0.000049 0.000000 13 C -0.000136 -0.000002 0.000001 0.000006 0.000003 0.000000 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000031 -0.000003 0.000000 0.000000 0.000000 0.000000 19 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.007327 -0.000283 -0.001383 -0.047930 0.004819 -0.000124 21 O -0.000126 0.000005 0.000494 0.000867 0.000309 0.000000 22 O -0.000043 -0.000010 -0.000013 0.001991 -0.000064 0.000000 23 C 0.000006 0.000001 0.000003 -0.000130 0.000003 0.000000 24 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000030 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 30 H 0.005221 0.006843 -0.034015 0.369579 -0.031640 -0.001388 31 H 0.005419 -0.042419 0.368955 -0.041646 0.004349 -0.000005 32 H -0.042942 0.367994 -0.042710 0.005617 0.004446 0.000006 33 H 0.365697 -0.032899 0.006213 0.004740 -0.029771 -0.001319 7 8 9 10 11 12 1 C -0.035109 -0.060098 0.341029 -0.046199 -0.002446 0.002166 2 C 0.006561 -0.039141 -0.038839 0.001667 0.000265 0.000109 3 C 0.006519 -0.040085 -0.030542 0.000322 -0.000028 -0.000036 4 C -0.036032 0.338603 -0.057288 0.006917 -0.000084 -0.000039 5 C 0.358154 -0.056479 -0.065086 0.003080 -0.000029 -0.000049 6 H -0.030348 0.005681 0.006716 -0.000052 -0.000004 0.000000 7 H 0.585037 0.000907 0.000343 0.000019 0.000035 0.000002 8 C 0.000907 5.109575 0.530957 -0.045553 0.004234 -0.002530 9 C 0.000343 0.530957 5.091300 0.361771 -0.066921 -0.082040 10 C 0.000019 -0.045553 0.361771 4.402724 0.516894 0.251700 11 O 0.000035 0.004234 -0.066921 0.516894 8.094463 -0.080670 12 O 0.000002 -0.002530 -0.082040 0.251700 -0.080670 8.287186 13 C 0.000000 -0.000066 0.007142 -0.011948 0.002439 0.192936 14 C 0.000000 -0.000043 -0.000179 0.004335 0.000982 -0.043276 15 H 0.000000 -0.000002 -0.000022 0.000024 -0.000011 0.001047 16 H 0.000000 0.000000 0.000005 -0.000031 0.000016 0.002839 17 H 0.000000 -0.000002 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-0.006390 0.009272 0.000145 13 14 15 16 17 18 1 C -0.000136 0.000001 0.000000 0.000000 0.000000 0.000031 2 C -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000003 3 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000003 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 -0.000066 -0.000043 -0.000002 0.000000 -0.000002 0.000001 9 C 0.007142 -0.000179 -0.000022 0.000005 -0.000008 -0.000070 10 C -0.011948 0.004335 0.000024 -0.000031 -0.000117 -0.004981 11 O 0.002439 0.000982 -0.000011 0.000016 -0.000012 0.007682 12 O 0.192936 -0.043276 0.001047 0.002839 0.000415 -0.034172 13 C 4.812322 0.368825 -0.029340 -0.029922 -0.029624 0.374153 14 C 0.368825 5.103005 0.373664 0.365108 0.371757 -0.038493 15 H -0.029340 0.373664 0.547393 -0.026863 -0.030252 -0.005628 16 H -0.029922 0.365108 -0.026863 0.563459 -0.027322 -0.000181 17 H -0.029624 0.371757 -0.030252 -0.027322 0.551035 0.004921 18 H 0.374153 -0.038493 -0.005628 -0.000181 0.004921 0.580404 19 H 0.375023 -0.039452 0.004993 -0.000092 -0.005783 -0.045882 20 C -0.000215 0.000007 0.000006 0.000000 0.000037 0.000006 21 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 O 0.000359 -0.000092 0.000002 0.000001 0.000142 -0.000001 23 C -0.000037 0.000013 -0.000005 0.000000 0.000229 0.000001 24 C 0.000031 -0.000348 0.000005 0.000003 0.000126 0.000000 25 H 0.000000 0.000003 0.000000 0.000000 -0.000013 0.000000 26 H 0.000149 0.000029 -0.000007 -0.000011 0.002498 0.000003 27 H -0.000002 0.000006 0.000000 0.000000 -0.000008 0.000000 28 H 0.000001 0.000000 0.000000 0.000000 0.000008 0.000000 29 H -0.000032 0.000111 0.000000 -0.000001 0.000439 0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.000008 0.007327 -0.000126 -0.000043 0.000006 0.000000 2 C 0.000000 -0.000283 0.000005 -0.000010 0.000001 0.000000 3 C 0.000000 -0.001383 0.000494 -0.000013 0.000003 0.000000 4 C 0.000000 -0.047930 0.000867 0.001991 -0.000130 0.000002 5 C 0.000000 0.004819 0.000309 -0.000064 0.000003 0.000000 6 H 0.000000 -0.000124 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000034 0.000004 -0.000009 0.000000 0.000000 8 C -0.000025 0.355335 -0.068574 -0.084862 0.007154 -0.000191 9 C 0.000058 -0.047495 0.002550 -0.001205 -0.000013 -0.000034 10 C -0.003217 -0.010895 0.000031 0.002758 -0.000163 0.000000 11 O 0.004877 0.000058 0.000000 -0.000020 0.000000 0.000000 12 O -0.034765 0.003794 -0.000073 -0.001854 0.000427 -0.000112 13 C 0.375023 -0.000215 0.000000 0.000359 -0.000037 0.000031 14 C -0.039452 0.000007 0.000000 -0.000092 0.000013 -0.000348 15 H 0.004993 0.000006 0.000000 0.000002 -0.000005 0.000005 16 H -0.000092 0.000000 0.000000 0.000001 0.000000 0.000003 17 H -0.005783 0.000037 -0.000001 0.000142 0.000229 0.000126 18 H -0.045882 0.000006 0.000000 -0.000001 0.000001 0.000000 19 H 0.584903 0.000017 0.000000 0.000034 -0.000011 0.000019 20 C 0.000017 4.409914 0.525077 0.251066 -0.011937 0.004438 21 O 0.000000 0.525077 8.087054 -0.079447 0.002125 0.000966 22 O 0.000034 0.251066 -0.079447 8.284825 0.192225 -0.043328 23 C -0.000011 -0.011937 0.002125 0.192225 4.815181 0.368868 24 C 0.000019 0.004438 0.000966 -0.043328 0.368868 5.102003 25 H 0.000000 -0.000031 0.000016 0.002842 -0.029859 0.365209 26 H 0.000153 -0.000144 -0.000012 0.000488 -0.029769 0.372054 27 H -0.000002 0.000038 -0.000011 0.001050 -0.029475 0.373421 28 H 0.000000 -0.005052 0.008146 -0.034070 0.373608 -0.038211 29 H -0.000002 -0.002929 0.004348 -0.034909 0.375013 -0.039817 30 H 0.000000 -0.004112 0.004110 0.000082 -0.000013 0.000000 31 H 0.000000 0.000113 0.000056 0.000001 0.000000 0.000000 32 H 0.000000 0.000025 -0.000001 0.000000 0.000000 0.000000 33 H -0.000001 -0.000041 0.000001 0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.005221 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.006843 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.034015 4 C 0.000000 0.000000 0.000000 0.000030 -0.000009 0.369579 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.031640 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001341 8 C 0.000006 -0.000007 -0.000022 -0.000029 0.000043 -0.038454 9 C 0.000000 -0.000002 -0.000001 -0.000004 -0.000027 0.006641 10 C 0.000000 0.000032 0.000001 0.000005 0.000018 -0.000056 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 12 O 0.000000 0.000114 0.000002 0.000001 0.000110 0.000000 13 C 0.000000 0.000149 -0.000002 0.000001 -0.000032 0.000000 14 C 0.000003 0.000029 0.000006 0.000000 0.000111 0.000000 15 H 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000011 0.000000 0.000000 -0.000001 0.000000 17 H -0.000013 0.002498 -0.000008 0.000008 0.000439 0.000000 18 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.000000 19 H 0.000000 0.000153 -0.000002 0.000000 -0.000002 0.000000 20 C -0.000031 -0.000144 0.000038 -0.005052 -0.002929 -0.004112 21 O 0.000016 -0.000012 -0.000011 0.008146 0.004348 0.004110 22 O 0.002842 0.000488 0.001050 -0.034070 -0.034909 0.000082 23 C -0.029859 -0.029769 -0.029475 0.373608 0.375013 -0.000013 24 C 0.365209 0.372054 0.373421 -0.038211 -0.039817 0.000000 25 H 0.563424 -0.027424 -0.026898 -0.000164 -0.000081 0.000000 26 H -0.027424 0.550347 -0.030076 0.004912 -0.005801 0.000000 27 H -0.026898 -0.030076 0.548555 -0.005625 0.005023 0.000000 28 H -0.000164 0.004912 -0.005625 0.579405 -0.045747 0.000001 29 H -0.000081 -0.005801 0.005023 -0.045747 0.584772 0.000000 30 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.578637 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002427 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000110 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000141 31 32 33 1 C 0.005419 -0.042942 0.365697 2 C -0.042419 0.367994 -0.032899 3 C 0.368955 -0.042710 0.006213 4 C -0.041646 0.005617 0.004740 5 C 0.004349 0.004446 -0.029771 6 H -0.000005 0.000006 -0.001319 7 H -0.000110 -0.000112 -0.001419 8 C 0.000500 0.000877 0.008052 9 C 0.000515 0.000269 -0.037031 10 C 0.000029 -0.000015 -0.006390 11 O 0.000000 0.000012 0.009272 12 O -0.000001 0.000001 0.000145 13 C 0.000000 0.000000 -0.000008 14 C 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000002 19 H 0.000000 0.000000 -0.000001 20 C 0.000113 0.000025 -0.000041 21 O 0.000056 -0.000001 0.000001 22 O 0.000001 0.000000 0.000001 23 C 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H -0.002427 -0.000110 -0.000141 31 H 0.564960 -0.003302 -0.000098 32 H -0.003302 0.572009 -0.002353 33 H -0.000098 -0.002353 0.564646 Mulliken charges: 1 1 C -0.221767 2 C -0.099570 3 C -0.091809 4 C -0.215152 5 C -0.251615 6 H 0.147048 7 H 0.146866 8 C 0.074237 9 C 0.077510 10 C 0.577288 11 O -0.491005 12 O -0.463379 13 C -0.032056 14 C -0.465963 15 H 0.164997 16 H 0.152991 17 H 0.161536 18 H 0.162208 19 H 0.159162 20 C 0.570457 21 O -0.487916 22 O -0.457941 23 C -0.033444 24 C -0.465104 25 H 0.152972 26 H 0.162472 27 H 0.164025 28 H 0.162784 29 H 0.159478 30 H 0.142582 31 H 0.145112 32 H 0.140290 33 H 0.152707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069060 2 C 0.040720 3 C 0.053304 4 C -0.072570 5 C 0.042298 8 C 0.074237 9 C 0.077510 10 C 0.577288 11 O -0.491005 12 O -0.463379 13 C 0.289314 14 C 0.013562 20 C 0.570457 21 O -0.487916 22 O -0.457941 23 C 0.288818 24 C 0.014364 Electronic spatial extent (au): = 4178.5853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4318 Y= 0.1646 Z= -0.0148 Tot= 1.4413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8324 YY= -102.5192 ZZ= -101.1356 XY= 0.6511 XZ= -0.2590 YZ= 9.6519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9967 YY= -6.6901 ZZ= -5.3066 XY= 0.6511 XZ= -0.2590 YZ= 9.6519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6011 YYY= 1.8222 ZZZ= -1.4875 XYY= -23.4781 XXY= 0.3714 XXZ= -3.4174 XZZ= -1.7124 YZZ= -0.4785 YYZ= -3.6305 XYZ= -1.7294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3134.1911 YYYY= -1831.5330 ZZZZ= -522.1148 XXXY= -19.7544 XXXZ= -5.3979 YYYX= 6.2406 YYYZ= 73.0098 ZZZX= -9.9137 ZZZY= 0.9275 XXYY= -734.8972 XXZZ= -598.2081 YYZZ= -412.8344 XXYZ= -0.2103 YYXZ= -6.8886 ZZXY= 3.2011 N-N= 1.254960879108D+03 E-N=-4.388230480887D+03 KE= 7.985118061805D+02 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C13H16O4\BESSELMAN\02-Aug-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H16O4\\0,1\C,-0 .0477013464,0.0453651037,-0.0096141842\C,0.0970587987,-0.0355215762,1. 5231347589\C,1.3938488379,-0.2190924361,1.7865606626\C,2.1308170818,-0 .2536492891,0.4339760249\C,1.2774119941,0.799144107,-0.3326548962\H,1. 3248092286,1.7974328927,0.1123769751\H,1.4994478919,0.8471624329,-1.40 41957346\C,1.6489759526,-1.5158101606,-0.3186195875\C,0.3343628739,-1. 3432952063,-0.5682678247\C,-0.6868171517,-2.2176125096,-1.1830695988\O ,-1.6836498682,-1.7841903094,-1.7320392758\O,-0.4243433415,-3.53152346 39,-1.0359343488\C,-1.3870560735,-4.4327590066,-1.6284433082\C,-0.9499 615902,-5.8474120296,-1.2981612856\H,-0.9161789347,-6.0034449657,-0.21 52247291\H,-1.657094672,-6.5648327344,-1.7286682316\H,0.0442056727,-6. 0560641529,-1.7066050505\H,-2.3787876856,-4.2038477996,-1.2256012942\H ,-1.4203739969,-4.2526698748,-2.708119948\C,2.571632792,-2.6475112442, -0.5539173055\O,3.4460362992,-2.9522782382,0.2358791276\O,2.3810242262 ,-3.255259405,-1.7401716051\C,3.2516563284,-4.3763084013,-2.0165428298 \C,2.9471679849,-4.8523559182,-3.4243582535\H,3.5861995348,-5.70625567 74,-3.6744433922\H,1.9018818307,-5.1650633558,-3.5152871281\H,3.131893 4125,-4.057701484,-4.1542252839\H,4.291193695,-4.0517767789,-1.9067539 096\H,3.0684020206,-5.1554911883,-1.2690817878\H,3.2132633586,-0.13087 11116,0.4693304506\H,1.8734801248,-0.3818383959,2.7445661224\H,-0.7342 922405,-0.0091226208,2.2182615682\H,-0.9864379784,0.4403837592,-0.3964 05713\\Version=EM64L-G09RevD.01\State=1-A\HF=-805.8708787\RMSD=8.503e- 09\RMSF=2.520e-06\Dipole=0.085318,-0.4906948,-0.2711233\Quadrupole=-5. 0219369,5.8808168,-0.85888,3.5112958,-6.258107,5.4709171\PG=C01 [X(C13 H16O4)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 2 hours 4 minutes 11.4 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 2 08:13:24 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" -------- C13H16O4 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0477013464,0.0453651037,-0.0096141842 C,0,0.0970587987,-0.0355215762,1.5231347589 C,0,1.3938488379,-0.2190924361,1.7865606626 C,0,2.1308170818,-0.2536492891,0.4339760249 C,0,1.2774119941,0.799144107,-0.3326548962 H,0,1.3248092286,1.7974328927,0.1123769751 H,0,1.4994478919,0.8471624329,-1.4041957346 C,0,1.6489759526,-1.5158101606,-0.3186195875 C,0,0.3343628739,-1.3432952063,-0.5682678247 C,0,-0.6868171517,-2.2176125096,-1.1830695988 O,0,-1.6836498682,-1.7841903094,-1.7320392758 O,0,-0.4243433415,-3.5315234639,-1.0359343488 C,0,-1.3870560735,-4.4327590066,-1.6284433082 C,0,-0.9499615902,-5.8474120296,-1.2981612856 H,0,-0.9161789347,-6.0034449657,-0.2152247291 H,0,-1.657094672,-6.5648327344,-1.7286682316 H,0,0.0442056727,-6.0560641529,-1.7066050505 H,0,-2.3787876856,-4.2038477996,-1.2256012942 H,0,-1.4203739969,-4.2526698748,-2.708119948 C,0,2.571632792,-2.6475112442,-0.5539173055 O,0,3.4460362992,-2.9522782382,0.2358791276 O,0,2.3810242262,-3.255259405,-1.7401716051 C,0,3.2516563284,-4.3763084013,-2.0165428298 C,0,2.9471679849,-4.8523559182,-3.4243582535 H,0,3.5861995348,-5.7062556774,-3.6744433922 H,0,1.9018818307,-5.1650633558,-3.5152871281 H,0,3.1318934125,-4.057701484,-4.1542252839 H,0,4.291193695,-4.0517767789,-1.9067539096 H,0,3.0684020206,-5.1554911883,-1.2690817878 H,0,3.2132633586,-0.1308711116,0.4693304506 H,0,1.8734801248,-0.3818383959,2.7445661224 H,0,-0.7342922405,-0.0091226208,2.2182615682 H,0,-0.9864379784,0.4403837592,-0.396405713 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5584 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5448 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(2,32) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5407 calculate D2E/DX2 analytically ! ! R8 R(3,31) 1.0837 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.557 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5465 calculate D2E/DX2 analytically ! ! R11 R(4,30) 1.09 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.094 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0954 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3492 calculate D2E/DX2 analytically ! ! R15 R(8,20) 1.479 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4782 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2177 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.3479 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4457 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.517 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0946 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0949 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.2171 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3464 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.4461 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.517 calculate D2E/DX2 analytically ! ! R30 R(23,28) 1.0945 calculate D2E/DX2 analytically ! ! R31 R(23,29) 1.0952 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.0955 calculate D2E/DX2 analytically ! ! R33 R(24,26) 1.0948 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 98.7213 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.807 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 116.9305 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 98.6003 calculate D2E/DX2 analytically ! ! A5 A(5,1,33) 118.9287 calculate D2E/DX2 analytically ! ! A6 A(9,1,33) 114.246 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.1211 calculate D2E/DX2 analytically ! ! A8 A(1,2,32) 124.3505 calculate D2E/DX2 analytically ! ! A9 A(3,2,32) 128.4151 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.1147 calculate D2E/DX2 analytically ! ! A11 A(2,3,31) 128.652 calculate D2E/DX2 analytically ! ! A12 A(4,3,31) 124.1266 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 98.9115 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 107.2474 calculate D2E/DX2 analytically ! ! A15 A(3,4,30) 116.3612 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 98.1323 calculate D2E/DX2 analytically ! ! A17 A(8,4,30) 114.6544 calculate D2E/DX2 analytically ! ! A18 A(1,5,4) 92.117 calculate D2E/DX2 analytically ! ! A19 A(1,5,6) 113.1968 calculate D2E/DX2 analytically ! ! A20 A(1,5,7) 113.3509 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 113.1382 calculate D2E/DX2 analytically ! ! A22 A(4,5,7) 113.5904 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 110.4358 calculate D2E/DX2 analytically ! ! A24 A(4,8,9) 106.8148 calculate D2E/DX2 analytically ! ! A25 A(4,8,20) 120.5011 calculate D2E/DX2 analytically ! ! A26 A(9,8,20) 132.5522 calculate D2E/DX2 analytically ! ! A27 A(1,9,8) 106.7987 calculate D2E/DX2 analytically ! ! A28 A(1,9,10) 120.7452 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 132.4101 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 122.8515 calculate D2E/DX2 analytically ! ! A31 A(9,10,12) 113.3667 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 123.7486 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 115.6738 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 107.4708 calculate D2E/DX2 analytically ! ! A35 A(12,13,18) 108.7911 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 108.7724 calculate D2E/DX2 analytically ! ! A37 A(14,13,18) 112.0816 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 112.1336 calculate D2E/DX2 analytically ! ! A39 A(18,13,19) 107.5104 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 110.9285 calculate D2E/DX2 analytically ! ! A41 A(13,14,16) 109.8253 calculate D2E/DX2 analytically ! ! A42 A(13,14,17) 110.9847 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 108.3823 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 108.293 calculate D2E/DX2 analytically ! ! A45 A(16,14,17) 108.3442 calculate D2E/DX2 analytically ! ! A46 A(8,20,21) 122.4506 calculate D2E/DX2 analytically ! ! A47 A(8,20,22) 113.4056 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 124.0843 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 115.6627 calculate D2E/DX2 analytically ! ! A50 A(22,23,24) 107.4452 calculate D2E/DX2 analytically ! ! A51 A(22,23,28) 108.8313 calculate D2E/DX2 analytically ! ! A52 A(22,23,29) 108.6856 calculate D2E/DX2 analytically ! ! A53 A(24,23,28) 112.1334 calculate D2E/DX2 analytically ! ! A54 A(24,23,29) 112.119 calculate D2E/DX2 analytically ! ! A55 A(28,23,29) 107.5425 calculate D2E/DX2 analytically ! ! A56 A(23,24,25) 109.8393 calculate D2E/DX2 analytically ! ! A57 A(23,24,26) 110.9981 calculate D2E/DX2 analytically ! ! A58 A(23,24,27) 110.9212 calculate D2E/DX2 analytically ! ! A59 A(25,24,26) 108.3815 calculate D2E/DX2 analytically ! ! A60 A(25,24,27) 108.3729 calculate D2E/DX2 analytically ! ! A61 A(26,24,27) 108.2447 calculate D2E/DX2 analytically ! ! A62 L(5,4,30,3,-1) 215.2727 calculate D2E/DX2 analytically ! ! A63 L(5,4,30,3,-2) 231.3464 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -36.1567 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,32) 147.433 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 65.6362 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,32) -110.7741 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) -164.9735 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,32) 18.6162 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 53.8957 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) -62.4409 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) 170.7778 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) -54.7102 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) -171.0469 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) 62.1718 calculate D2E/DX2 analytically ! ! D13 D(33,1,5,4) -178.6364 calculate D2E/DX2 analytically ! ! D14 D(33,1,5,6) 65.027 calculate D2E/DX2 analytically ! ! D15 D(33,1,5,7) -61.7544 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) -66.4794 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,10) 111.3478 calculate D2E/DX2 analytically ! ! D18 D(5,1,9,8) 35.4015 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,10) -146.7713 calculate D2E/DX2 analytically ! ! D20 D(33,1,9,8) 162.6064 calculate D2E/DX2 analytically ! ! D21 D(33,1,9,10) -19.5665 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.3628 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,31) -175.9547 calculate D2E/DX2 analytically ! ! D24 D(32,2,3,4) 176.5801 calculate D2E/DX2 analytically ! ! D25 D(32,2,3,31) 0.2626 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 35.6111 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,8) -65.8445 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,30) 164.2647 calculate D2E/DX2 analytically ! ! D29 D(31,3,4,5) -147.8627 calculate D2E/DX2 analytically ! ! D30 D(31,3,4,8) 110.6816 calculate D2E/DX2 analytically ! ! D31 D(31,3,4,30) -19.2091 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,1) -53.7628 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 62.6244 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) -170.4388 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,1) 55.2376 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) 171.6248 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,7) -61.4383 calculate D2E/DX2 analytically ! ! D38 D(3,4,8,9) 64.5906 calculate D2E/DX2 analytically ! ! D39 D(3,4,8,20) -111.7365 calculate D2E/DX2 analytically ! ! D40 D(5,4,8,9) -37.427 calculate D2E/DX2 analytically ! ! D41 D(5,4,8,20) 146.2458 calculate D2E/DX2 analytically ! ! D42 D(30,4,8,9) -164.5606 calculate D2E/DX2 analytically ! ! D43 D(30,4,8,20) 19.1122 calculate D2E/DX2 analytically ! ! D44 D(4,8,9,1) 1.2315 calculate D2E/DX2 analytically ! ! D45 D(4,8,9,10) -176.2391 calculate D2E/DX2 analytically ! ! D46 D(20,8,9,1) 176.9345 calculate D2E/DX2 analytically ! ! D47 D(20,8,9,10) -0.536 calculate D2E/DX2 analytically ! ! D48 D(4,8,20,21) 33.3114 calculate D2E/DX2 analytically ! ! D49 D(4,8,20,22) -143.9905 calculate D2E/DX2 analytically ! ! D50 D(9,8,20,21) -141.9137 calculate D2E/DX2 analytically ! ! D51 D(9,8,20,22) 40.7844 calculate D2E/DX2 analytically ! ! D52 D(1,9,10,11) 28.135 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,12) -149.8407 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,11) -154.6828 calculate D2E/DX2 analytically ! ! D55 D(8,9,10,12) 27.3415 calculate D2E/DX2 analytically ! ! D56 D(9,10,12,13) -179.533 calculate D2E/DX2 analytically ! ! D57 D(11,10,12,13) 2.5122 calculate D2E/DX2 analytically ! ! D58 D(10,12,13,14) -177.3549 calculate D2E/DX2 analytically ! ! D59 D(10,12,13,18) -55.7952 calculate D2E/DX2 analytically ! ! D60 D(10,12,13,19) 61.0335 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,15) 60.0804 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,16) 179.8674 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,17) -60.3574 calculate D2E/DX2 analytically ! ! D64 D(18,13,14,15) -59.3991 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,16) 60.3879 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,17) -179.8369 calculate D2E/DX2 analytically ! ! D67 D(19,13,14,15) 179.5676 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,16) -60.6453 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,17) 59.1298 calculate D2E/DX2 analytically ! ! D70 D(8,20,22,23) -179.558 calculate D2E/DX2 analytically ! ! D71 D(21,20,22,23) 3.1911 calculate D2E/DX2 analytically ! ! D72 D(20,22,23,24) -176.0442 calculate D2E/DX2 analytically ! ! D73 D(20,22,23,28) -54.414 calculate D2E/DX2 analytically ! ! D74 D(20,22,23,29) 62.4271 calculate D2E/DX2 analytically ! ! D75 D(22,23,24,25) -179.8674 calculate D2E/DX2 analytically ! ! D76 D(22,23,24,26) -60.0281 calculate D2E/DX2 analytically ! ! D77 D(22,23,24,27) 60.3529 calculate D2E/DX2 analytically ! ! D78 D(28,23,24,25) 60.5895 calculate D2E/DX2 analytically ! ! D79 D(28,23,24,26) -179.5712 calculate D2E/DX2 analytically ! ! D80 D(28,23,24,27) -59.1902 calculate D2E/DX2 analytically ! ! D81 D(29,23,24,25) -60.5121 calculate D2E/DX2 analytically ! ! D82 D(29,23,24,26) 59.3272 calculate D2E/DX2 analytically ! ! D83 D(29,23,24,27) 179.7082 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 -0.047701 0.045365 -0.009614 2 6 0 0.097059 -0.035522 1.523135 3 6 0 1.393849 -0.219092 1.786561 4 6 0 2.130817 -0.253649 0.433976 5 6 0 1.277412 0.799144 -0.332655 6 1 0 1.324809 1.797433 0.112377 7 1 0 1.499448 0.847162 -1.404196 8 6 0 1.648976 -1.515810 -0.318620 9 6 0 0.334363 -1.343295 -0.568268 10 6 0 -0.686817 -2.217613 -1.183070 11 8 0 -1.683650 -1.784190 -1.732039 12 8 0 -0.424343 -3.531523 -1.035934 13 6 0 -1.387056 -4.432759 -1.628443 14 6 0 -0.949962 -5.847412 -1.298161 15 1 0 -0.916179 -6.003445 -0.215225 16 1 0 -1.657095 -6.564833 -1.728668 17 1 0 0.044206 -6.056064 -1.706605 18 1 0 -2.378788 -4.203848 -1.225601 19 1 0 -1.420374 -4.252670 -2.708120 20 6 0 2.571633 -2.647511 -0.553917 21 8 0 3.446036 -2.952278 0.235879 22 8 0 2.381024 -3.255259 -1.740172 23 6 0 3.251656 -4.376308 -2.016543 24 6 0 2.947168 -4.852356 -3.424358 25 1 0 3.586200 -5.706256 -3.674443 26 1 0 1.901882 -5.165063 -3.515287 27 1 0 3.131893 -4.057701 -4.154225 28 1 0 4.291194 -4.051777 -1.906754 29 1 0 3.068402 -5.155491 -1.269082 30 1 0 3.213263 -0.130871 0.469330 31 1 0 1.873480 -0.381838 2.744566 32 1 0 -0.734292 -0.009123 2.218262 33 1 0 -0.986438 0.440384 -0.396406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541693 0.000000 3 C 2.318243 1.335948 0.000000 4 C 2.243240 2.317330 1.540715 0.000000 5 C 1.558353 2.352415 2.354026 1.557048 0.000000 6 H 2.228993 2.618651 2.621838 2.227109 1.094020 7 H 2.231907 3.363791 3.365855 2.233672 1.095356 8 C 2.326256 2.826970 2.485629 1.546487 2.344626 9 C 1.544812 2.478013 2.816302 2.327889 2.352637 10 C 2.628029 3.563639 4.140285 3.796189 3.698949 11 O 2.998391 4.101820 4.929612 4.645895 4.171304 12 O 3.740230 4.363797 4.716408 4.408394 4.705875 13 C 4.946521 5.609879 6.095135 5.839004 6.012592 14 C 6.099119 6.544771 6.832784 6.616773 7.076023 15 H 6.114297 6.297988 6.542332 6.539556 7.148486 16 H 7.017123 7.502212 7.869785 7.671789 8.049120 17 H 6.333693 6.832346 6.934982 6.527178 7.099466 18 H 4.996839 5.573178 6.259727 6.220514 6.260597 19 H 5.257306 6.163640 6.662713 6.202894 6.200138 20 C 3.795887 4.154534 3.572426 2.626942 3.688278 21 O 4.610026 4.623867 3.753184 3.008595 4.370278 22 O 4.448332 5.121755 4.757170 3.714725 4.431394 23 C 5.870666 6.428315 5.932747 4.925205 5.789510 24 C 6.679625 7.470121 7.143781 6.058158 6.654785 25 H 7.727700 8.446665 8.045988 6.980556 7.669307 26 H 6.575651 7.413183 7.268447 6.306432 6.789027 27 H 6.642498 7.590821 7.283451 6.043555 6.452321 28 H 6.261926 6.744272 6.060087 4.957017 5.923859 29 H 6.192355 6.545185 6.042277 5.273284 6.288261 30 H 3.300657 3.290946 2.247921 1.089961 2.292516 31 H 3.385107 2.183461 1.083654 2.328407 3.349523 32 H 2.331910 1.083994 2.181613 3.384128 3.347749 33 H 1.089437 2.255014 3.296364 3.299772 2.292987 6 7 8 9 10 6 H 0.000000 7 H 1.798195 0.000000 8 C 3.356847 2.604702 0.000000 9 C 3.362802 2.618072 1.349182 0.000000 10 C 4.673908 3.771140 2.587611 1.478249 0.000000 11 O 5.027994 4.142899 3.629901 2.370892 1.217743 12 O 5.725027 4.796820 2.979311 2.362772 1.347926 13 C 7.014268 6.021608 4.409276 3.692160 2.365495 14 C 8.099868 7.129388 5.145557 4.740180 3.641145 15 H 8.122995 7.360688 5.170065 4.837922 3.914314 16 H 9.066901 8.062674 6.197658 5.707617 4.487476 17 H 8.162479 7.061425 5.011556 4.856974 3.942359 18 H 7.177896 6.370660 4.926565 3.997003 2.609541 19 H 7.217685 6.019457 4.756156 4.015287 2.646761 20 C 4.664338 3.753038 1.478989 2.589703 3.346362 21 O 5.203327 4.573270 2.366503 3.594161 4.430985 22 O 5.484271 4.209504 2.362708 3.036081 3.286141 23 C 6.808827 5.543451 3.692422 4.450536 4.567956 24 C 7.704559 6.217834 4.739563 5.224702 5.017080 25 H 8.703978 7.242641 5.707383 6.265636 6.052788 26 H 7.872059 6.384788 4.857952 5.074244 4.563778 27 H 7.466729 5.855359 4.834473 5.296534 5.176509 28 H 6.862185 5.660920 3.991818 4.978346 5.354294 29 H 7.300116 6.205781 4.020625 4.743306 4.768669 30 H 2.722505 2.720995 2.232917 3.291603 4.721816 31 H 3.461023 4.343106 3.274050 3.777320 5.035028 32 H 3.455183 4.341085 3.792867 3.269065 4.055704 33 H 2.728059 2.713068 3.283010 2.226109 2.788110 11 12 13 14 15 11 O 0.000000 12 O 2.263534 0.000000 13 C 2.667136 1.445721 0.000000 14 C 4.151665 2.389221 1.517030 0.000000 15 H 4.548829 2.650634 2.164709 1.094641 0.000000 16 H 4.780717 3.346718 2.151442 1.095475 1.776126 17 H 4.608149 2.653798 2.165581 1.094866 1.774633 18 H 2.567964 2.075535 1.094629 2.179016 2.529552 19 H 2.667478 2.075653 1.095100 2.180017 3.087710 20 C 4.498969 3.160647 4.473582 4.816107 4.851993 21 O 5.617011 4.114957 5.387606 5.482689 5.342475 22 O 4.322694 2.905574 3.949357 4.243830 4.555166 23 C 5.581869 3.897208 4.655262 4.509303 4.823191 24 C 5.807070 4.337771 4.710294 4.549557 5.152572 25 H 6.850317 5.270260 5.526408 5.122831 5.685589 26 H 5.240831 3.771865 3.861808 3.676174 4.419815 27 H 5.850239 4.758931 5.190486 5.293553 5.973988 28 H 6.393061 4.823410 5.697818 5.573545 5.812659 29 H 5.844826 3.858873 4.527979 4.077603 4.207912 30 H 5.617762 5.202157 6.638511 7.289397 7.211660 31 H 5.887254 5.430717 6.794429 7.361247 6.938661 32 H 4.433624 4.805535 5.898457 6.818898 6.472004 33 H 2.686773 4.062142 5.042413 6.352233 6.446758 16 17 18 19 20 16 H 0.000000 17 H 1.775882 0.000000 18 H 2.519557 3.087550 0.000000 19 H 2.522193 2.529873 1.766013 0.000000 20 C 5.882821 4.397137 5.232591 4.811782 0.000000 21 O 6.553773 4.997918 6.134405 5.834389 1.217063 22 O 5.221093 3.647788 4.880616 4.047515 1.346436 23 C 5.382225 3.633921 5.688342 4.724556 2.364412 24 C 5.196843 3.581449 5.798353 4.466323 3.638928 25 H 5.658209 4.066998 6.620810 5.302120 4.485861 26 H 4.221099 2.741564 4.948811 3.538554 3.944153 27 H 5.924816 4.417931 6.242259 4.780415 3.907012 28 H 6.459822 4.700440 6.706396 5.771010 2.599811 29 H 4.952553 3.185627 5.529864 4.799482 2.654845 30 H 8.363459 7.062969 7.122708 6.968214 2.791452 31 H 8.408579 7.440162 6.960730 7.454166 4.062103 32 H 7.707604 7.250941 5.671003 6.538168 5.057194 33 H 7.162246 6.706913 4.918850 5.249483 4.713785 21 22 23 24 25 21 O 0.000000 22 O 2.265132 0.000000 23 C 2.671900 1.446075 0.000000 24 C 4.154095 2.389084 1.516997 0.000000 25 H 4.784836 3.346825 2.151584 1.095467 0.000000 26 H 4.620831 2.651031 2.165701 1.094841 1.776273 27 H 4.538024 2.652428 2.164611 1.094671 1.776039 28 H 2.552267 2.076280 1.094537 2.179554 2.521714 29 H 2.694747 2.074920 1.095174 2.179864 2.521353 30 H 2.840602 3.916162 4.919835 6.125687 6.956641 31 H 3.920919 5.350423 6.365793 7.693761 8.513901 32 H 5.483352 5.992645 7.272803 8.297543 9.265417 33 H 5.617541 5.177189 6.617160 7.256366 8.332810 26 27 28 29 30 26 H 0.000000 27 H 1.774097 0.000000 28 H 3.087976 2.528861 0.000000 29 H 2.531067 3.087592 1.766361 0.000000 30 H 6.552861 6.066621 4.709693 5.318822 0.000000 31 H 7.878186 7.917632 6.399107 6.350194 2.652301 32 H 8.149032 8.482156 7.655999 7.287466 4.319349 33 H 7.034973 7.163423 7.093240 6.965422 4.325890 31 32 33 31 H 0.000000 32 H 2.686334 0.000000 33 H 4.326764 2.664980 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.540871 -0.915198 0.536374 2 6 0 3.219504 -0.748492 -0.837848 3 6 0 3.142049 0.545633 -1.160331 4 6 0 2.419421 1.259170 -0.001678 5 6 0 2.989049 0.428619 1.185801 6 1 0 4.074596 0.516001 1.289875 7 1 0 2.495378 0.634815 2.141614 8 6 0 0.968900 0.723996 0.032969 9 6 0 1.044172 -0.588083 0.338055 10 6 0 0.018518 -1.647252 0.444902 11 8 0 0.161797 -2.638004 1.138285 12 8 0 -1.061468 -1.425811 -0.330660 13 6 0 -2.101702 -2.427079 -0.256598 14 6 0 -3.185569 -2.031498 -1.241550 15 1 0 -2.789593 -1.985417 -2.261020 16 1 0 -3.995551 -2.768698 -1.218542 17 1 0 -3.604404 -1.051446 -0.990940 18 1 0 -1.668091 -3.404120 -0.492363 19 1 0 -2.475167 -2.471851 0.771878 20 6 0 -0.164949 1.605007 -0.321449 21 8 0 -0.073338 2.481526 -1.160832 22 8 0 -1.270343 1.375412 0.412227 23 6 0 -2.413238 2.204121 0.098916 24 6 0 -3.508950 1.861484 1.090528 25 1 0 -4.398082 2.467962 0.886377 26 1 0 -3.787450 0.805146 1.017974 27 1 0 -3.183717 2.060467 2.116654 28 1 0 -2.114961 3.255408 0.160889 29 1 0 -2.716409 2.007402 -0.934909 30 1 0 2.504020 2.345498 0.025651 31 1 0 3.454400 1.035029 -2.075337 32 1 0 3.614947 -1.567213 -1.428072 33 1 0 2.728433 -1.846542 1.069564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032656 0.3941272 0.2806052 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9608791077 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 Initial guess from the checkpoint file: "/scratch/webmo-13362/285722/Gau-1154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -805.870878682 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 287 NBasis= 287 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 287 NOA= 63 NOB= 63 NVA= 224 NVB= 224 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 12 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.76D+02 6.36D+00. AX will form 36 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 5.68D+01 1.42D+00. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.94D-01 1.04D-01. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.15D-03 8.04D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 8.25D-06 3.57D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 70 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.13D-09 8.48D-06. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 9 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.91D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 1.41D-14 1.00D-09 XBig12= 4.17D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 580 with 102 vectors. Isotropic polarizability for W= 0.000000 140.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18991 -19.18919 -19.13501 -19.13393 -10.31754 Alpha occ. eigenvalues -- -10.31667 -10.24480 -10.24433 -10.21373 -10.21184 Alpha occ. eigenvalues -- -10.20724 -10.20550 -10.19510 -10.18877 -10.18843 Alpha occ. eigenvalues -- -10.18831 -10.18744 -1.10116 -1.09782 -1.01194 Alpha occ. eigenvalues -- -1.01037 -0.90075 -0.79342 -0.77858 -0.75968 Alpha occ. eigenvalues -- -0.72726 -0.70926 -0.66554 -0.64950 -0.60497 Alpha occ. eigenvalues -- -0.58688 -0.56649 -0.55705 -0.54312 -0.52250 Alpha occ. eigenvalues -- -0.50076 -0.49379 -0.48921 -0.47141 -0.46215 Alpha occ. eigenvalues -- -0.44686 -0.42637 -0.42065 -0.41762 -0.40606 Alpha occ. eigenvalues -- -0.40300 -0.40099 -0.38876 -0.38412 -0.37938 Alpha occ. eigenvalues -- -0.36678 -0.36284 -0.35370 -0.35257 -0.35187 Alpha occ. eigenvalues -- -0.34023 -0.33771 -0.30270 -0.29382 -0.27749 Alpha occ. eigenvalues -- -0.27425 -0.26193 -0.23559 Alpha virt. eigenvalues -- -0.06420 0.01343 0.02928 0.06979 0.08555 Alpha virt. eigenvalues -- 0.10972 0.11162 0.12706 0.13310 0.13966 Alpha virt. eigenvalues -- 0.14035 0.14676 0.15468 0.15901 0.16112 Alpha virt. eigenvalues -- 0.16644 0.16906 0.17049 0.17640 0.18039 Alpha virt. eigenvalues -- 0.18499 0.19385 0.19650 0.20425 0.21803 Alpha virt. eigenvalues -- 0.22527 0.23680 0.23976 0.25648 0.26786 Alpha virt. eigenvalues -- 0.31100 0.31823 0.33012 0.33549 0.36086 Alpha virt. eigenvalues -- 0.39161 0.41109 0.48864 0.49781 0.50208 Alpha virt. eigenvalues -- 0.50938 0.52202 0.52434 0.52644 0.53251 Alpha virt. eigenvalues -- 0.54050 0.55398 0.55707 0.56570 0.57496 Alpha virt. eigenvalues -- 0.58091 0.58973 0.60715 0.61505 0.62157 Alpha virt. eigenvalues -- 0.62715 0.63145 0.63698 0.64812 0.66388 Alpha virt. eigenvalues -- 0.66636 0.67078 0.67700 0.68951 0.70827 Alpha virt. eigenvalues -- 0.72490 0.74909 0.75265 0.75878 0.79037 Alpha virt. eigenvalues -- 0.79301 0.81197 0.81610 0.82315 0.83268 Alpha virt. eigenvalues -- 0.84170 0.85329 0.85644 0.86242 0.87074 Alpha virt. eigenvalues -- 0.87498 0.88211 0.88919 0.90376 0.90781 Alpha virt. eigenvalues -- 0.92136 0.92970 0.93737 0.94243 0.94682 Alpha virt. eigenvalues -- 0.95243 0.97654 0.98025 0.99501 1.01086 Alpha virt. eigenvalues -- 1.03015 1.04989 1.06375 1.06979 1.09496 Alpha virt. eigenvalues -- 1.10997 1.13577 1.15052 1.16460 1.20502 Alpha virt. eigenvalues -- 1.21287 1.24841 1.25972 1.27113 1.28903 Alpha virt. eigenvalues -- 1.29849 1.34081 1.36670 1.37559 1.39059 Alpha virt. eigenvalues -- 1.39319 1.40802 1.44702 1.45676 1.47610 Alpha virt. eigenvalues -- 1.48960 1.50146 1.51769 1.54834 1.59199 Alpha virt. eigenvalues -- 1.61014 1.64149 1.65084 1.66647 1.68241 Alpha virt. eigenvalues -- 1.69532 1.71307 1.73147 1.74904 1.75809 Alpha virt. eigenvalues -- 1.78409 1.78972 1.79798 1.80553 1.82957 Alpha virt. eigenvalues -- 1.84910 1.87191 1.88950 1.89111 1.90612 Alpha virt. eigenvalues -- 1.91414 1.93005 1.93606 1.97829 1.98475 Alpha virt. eigenvalues -- 1.99326 2.00918 2.01100 2.03261 2.04740 Alpha virt. eigenvalues -- 2.06535 2.07141 2.10331 2.11137 2.13112 Alpha virt. eigenvalues -- 2.14132 2.14265 2.15651 2.17031 2.17837 Alpha virt. eigenvalues -- 2.19344 2.19717 2.20906 2.22329 2.26374 Alpha virt. eigenvalues -- 2.30324 2.30763 2.31507 2.32805 2.33607 Alpha virt. eigenvalues -- 2.34006 2.36728 2.37843 2.43155 2.44609 Alpha virt. eigenvalues -- 2.45713 2.47294 2.50316 2.51627 2.57504 Alpha virt. eigenvalues -- 2.58969 2.60267 2.61907 2.62354 2.63493 Alpha virt. eigenvalues -- 2.64514 2.66460 2.69042 2.71255 2.72770 Alpha virt. eigenvalues -- 2.78917 2.81804 2.86726 2.87727 2.91113 Alpha virt. eigenvalues -- 2.92878 2.94411 2.99410 3.06778 3.13932 Alpha virt. eigenvalues -- 3.22945 3.30823 3.96569 4.02619 4.11069 Alpha virt. eigenvalues -- 4.17037 4.18344 4.23207 4.23788 4.30047 Alpha virt. eigenvalues -- 4.32138 4.37018 4.39387 4.43127 4.49414 Alpha virt. eigenvalues -- 4.55513 4.63456 4.66410 4.74713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127667 0.362570 -0.059858 -0.057829 0.341960 -0.032533 2 C 0.362570 4.975384 0.661774 -0.062026 -0.068831 0.000850 3 C -0.059858 0.661774 4.958188 0.366040 -0.068758 0.000729 4 C -0.057829 -0.062026 0.366040 5.114265 0.341721 -0.032211 5 C 0.341960 -0.068831 -0.068758 0.341721 5.155653 0.357825 6 H -0.032533 0.000850 0.000729 -0.032211 0.357825 0.579128 7 H -0.035109 0.006561 0.006519 -0.036032 0.358154 -0.030348 8 C -0.060098 -0.039141 -0.040085 0.338603 -0.056479 0.005681 9 C 0.341028 -0.038839 -0.030542 -0.057288 -0.065086 0.006716 10 C -0.046199 0.001667 0.000322 0.006917 0.003080 -0.000052 11 O -0.002446 0.000265 -0.000028 -0.000084 -0.000029 -0.000004 12 O 0.002166 0.000109 -0.000036 -0.000039 -0.000049 0.000000 13 C -0.000136 -0.000002 0.000001 0.000006 0.000003 0.000000 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000031 -0.000003 0.000000 0.000000 0.000000 0.000000 19 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.007327 -0.000283 -0.001383 -0.047930 0.004819 -0.000124 21 O -0.000126 0.000005 0.000494 0.000867 0.000309 0.000000 22 O -0.000043 -0.000010 -0.000013 0.001991 -0.000064 0.000000 23 C 0.000006 0.000001 0.000003 -0.000130 0.000003 0.000000 24 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000030 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 30 H 0.005221 0.006843 -0.034015 0.369579 -0.031640 -0.001388 31 H 0.005419 -0.042419 0.368955 -0.041646 0.004349 -0.000005 32 H -0.042942 0.367994 -0.042710 0.005617 0.004446 0.000006 33 H 0.365697 -0.032899 0.006213 0.004740 -0.029771 -0.001319 7 8 9 10 11 12 1 C -0.035109 -0.060098 0.341028 -0.046199 -0.002446 0.002166 2 C 0.006561 -0.039141 -0.038839 0.001667 0.000265 0.000109 3 C 0.006519 -0.040085 -0.030542 0.000322 -0.000028 -0.000036 4 C -0.036032 0.338603 -0.057288 0.006917 -0.000084 -0.000039 5 C 0.358154 -0.056479 -0.065086 0.003080 -0.000029 -0.000049 6 H -0.030348 0.005681 0.006716 -0.000052 -0.000004 0.000000 7 H 0.585037 0.000907 0.000343 0.000019 0.000035 0.000002 8 C 0.000907 5.109574 0.530957 -0.045553 0.004234 -0.002530 9 C 0.000343 0.530957 5.091300 0.361771 -0.066921 -0.082040 10 C 0.000019 -0.045553 0.361771 4.402725 0.516895 0.251700 11 O 0.000035 0.004234 -0.066921 0.516895 8.094461 -0.080670 12 O 0.000002 -0.002530 -0.082040 0.251700 -0.080670 8.287186 13 C 0.000000 -0.000066 0.007142 -0.011948 0.002439 0.192936 14 C 0.000000 -0.000043 -0.000179 0.004335 0.000982 -0.043276 15 H 0.000000 -0.000002 -0.000022 0.000024 -0.000011 0.001047 16 H 0.000000 0.000000 0.000005 -0.000031 0.000016 0.002839 17 H 0.000000 -0.000002 -0.000008 -0.000117 -0.000012 0.000415 18 H 0.000000 0.000001 -0.000070 -0.004981 0.007682 -0.034172 19 H 0.000000 -0.000025 0.000058 -0.003217 0.004877 -0.034765 20 C 0.000034 0.355335 -0.047495 -0.010895 0.000058 0.003794 21 O 0.000004 -0.068574 0.002550 0.000031 0.000000 -0.000073 22 O -0.000009 -0.084862 -0.001205 0.002758 -0.000020 -0.001854 23 C 0.000000 0.007154 -0.000013 -0.000163 0.000000 0.000427 24 C 0.000000 -0.000191 -0.000034 0.000000 0.000000 -0.000112 25 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000007 -0.000002 0.000032 0.000000 0.000114 27 H 0.000000 -0.000022 -0.000001 0.000001 0.000000 0.000002 28 H 0.000000 -0.000029 -0.000004 0.000005 0.000000 0.000001 29 H 0.000000 0.000043 -0.000027 0.000018 0.000000 0.000110 30 H -0.001341 -0.038454 0.006641 -0.000056 0.000001 0.000000 31 H -0.000110 0.000500 0.000515 0.000029 0.000000 -0.000001 32 H -0.000112 0.000877 0.000269 -0.000015 0.000012 0.000001 33 H -0.001419 0.008052 -0.037031 -0.006390 0.009272 0.000145 13 14 15 16 17 18 1 C -0.000136 0.000001 0.000000 0.000000 0.000000 0.000031 2 C -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000003 3 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000003 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 -0.000066 -0.000043 -0.000002 0.000000 -0.000002 0.000001 9 C 0.007142 -0.000179 -0.000022 0.000005 -0.000008 -0.000070 10 C -0.011948 0.004335 0.000024 -0.000031 -0.000117 -0.004981 11 O 0.002439 0.000982 -0.000011 0.000016 -0.000012 0.007682 12 O 0.192936 -0.043276 0.001047 0.002839 0.000415 -0.034172 13 C 4.812322 0.368825 -0.029340 -0.029922 -0.029624 0.374153 14 C 0.368825 5.103005 0.373664 0.365108 0.371757 -0.038493 15 H -0.029340 0.373664 0.547393 -0.026863 -0.030252 -0.005628 16 H -0.029922 0.365108 -0.026863 0.563459 -0.027322 -0.000181 17 H -0.029624 0.371757 -0.030252 -0.027322 0.551035 0.004921 18 H 0.374153 -0.038493 -0.005628 -0.000181 0.004921 0.580404 19 H 0.375023 -0.039452 0.004993 -0.000092 -0.005783 -0.045882 20 C -0.000215 0.000007 0.000006 0.000000 0.000037 0.000006 21 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 O 0.000359 -0.000092 0.000002 0.000001 0.000142 -0.000001 23 C -0.000037 0.000013 -0.000005 0.000000 0.000229 0.000001 24 C 0.000031 -0.000348 0.000005 0.000003 0.000126 0.000000 25 H 0.000000 0.000003 0.000000 0.000000 -0.000013 0.000000 26 H 0.000149 0.000029 -0.000007 -0.000011 0.002498 0.000003 27 H -0.000002 0.000006 0.000000 0.000000 -0.000008 0.000000 28 H 0.000001 0.000000 0.000000 0.000000 0.000008 0.000000 29 H -0.000032 0.000111 0.000000 -0.000001 0.000439 0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.000008 0.007327 -0.000126 -0.000043 0.000006 0.000000 2 C 0.000000 -0.000283 0.000005 -0.000010 0.000001 0.000000 3 C 0.000000 -0.001383 0.000494 -0.000013 0.000003 0.000000 4 C 0.000000 -0.047930 0.000867 0.001991 -0.000130 0.000002 5 C 0.000000 0.004819 0.000309 -0.000064 0.000003 0.000000 6 H 0.000000 -0.000124 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000034 0.000004 -0.000009 0.000000 0.000000 8 C -0.000025 0.355335 -0.068574 -0.084862 0.007154 -0.000191 9 C 0.000058 -0.047495 0.002550 -0.001205 -0.000013 -0.000034 10 C -0.003217 -0.010895 0.000031 0.002758 -0.000163 0.000000 11 O 0.004877 0.000058 0.000000 -0.000020 0.000000 0.000000 12 O -0.034765 0.003794 -0.000073 -0.001854 0.000427 -0.000112 13 C 0.375023 -0.000215 0.000000 0.000359 -0.000037 0.000031 14 C -0.039452 0.000007 0.000000 -0.000092 0.000013 -0.000348 15 H 0.004993 0.000006 0.000000 0.000002 -0.000005 0.000005 16 H -0.000092 0.000000 0.000000 0.000001 0.000000 0.000003 17 H -0.005783 0.000037 -0.000001 0.000142 0.000229 0.000126 18 H -0.045882 0.000006 0.000000 -0.000001 0.000001 0.000000 19 H 0.584903 0.000017 0.000000 0.000034 -0.000011 0.000019 20 C 0.000017 4.409913 0.525077 0.251066 -0.011937 0.004438 21 O 0.000000 0.525077 8.087056 -0.079447 0.002125 0.000966 22 O 0.000034 0.251066 -0.079447 8.284824 0.192225 -0.043328 23 C -0.000011 -0.011937 0.002125 0.192225 4.815181 0.368868 24 C 0.000019 0.004438 0.000966 -0.043328 0.368868 5.102003 25 H 0.000000 -0.000031 0.000016 0.002842 -0.029859 0.365209 26 H 0.000153 -0.000144 -0.000012 0.000488 -0.029769 0.372054 27 H -0.000002 0.000038 -0.000011 0.001050 -0.029475 0.373421 28 H 0.000000 -0.005052 0.008146 -0.034070 0.373608 -0.038211 29 H -0.000002 -0.002929 0.004348 -0.034909 0.375013 -0.039817 30 H 0.000000 -0.004112 0.004110 0.000082 -0.000013 0.000000 31 H 0.000000 0.000113 0.000056 0.000001 0.000000 0.000000 32 H 0.000000 0.000025 -0.000001 0.000000 0.000000 0.000000 33 H -0.000001 -0.000041 0.000001 0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.005221 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.006843 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.034015 4 C 0.000000 0.000000 0.000000 0.000030 -0.000009 0.369579 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.031640 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001341 8 C 0.000006 -0.000007 -0.000022 -0.000029 0.000043 -0.038454 9 C 0.000000 -0.000002 -0.000001 -0.000004 -0.000027 0.006641 10 C 0.000000 0.000032 0.000001 0.000005 0.000018 -0.000056 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 12 O 0.000000 0.000114 0.000002 0.000001 0.000110 0.000000 13 C 0.000000 0.000149 -0.000002 0.000001 -0.000032 0.000000 14 C 0.000003 0.000029 0.000006 0.000000 0.000111 0.000000 15 H 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000011 0.000000 0.000000 -0.000001 0.000000 17 H -0.000013 0.002498 -0.000008 0.000008 0.000439 0.000000 18 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.000000 19 H 0.000000 0.000153 -0.000002 0.000000 -0.000002 0.000000 20 C -0.000031 -0.000144 0.000038 -0.005052 -0.002929 -0.004112 21 O 0.000016 -0.000012 -0.000011 0.008146 0.004348 0.004110 22 O 0.002842 0.000488 0.001050 -0.034070 -0.034909 0.000082 23 C -0.029859 -0.029769 -0.029475 0.373608 0.375013 -0.000013 24 C 0.365209 0.372054 0.373421 -0.038211 -0.039817 0.000000 25 H 0.563424 -0.027424 -0.026898 -0.000164 -0.000081 0.000000 26 H -0.027424 0.550347 -0.030076 0.004912 -0.005801 0.000000 27 H -0.026898 -0.030076 0.548555 -0.005625 0.005023 0.000000 28 H -0.000164 0.004912 -0.005625 0.579405 -0.045747 0.000001 29 H -0.000081 -0.005801 0.005023 -0.045747 0.584772 0.000000 30 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.578637 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002427 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000110 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000141 31 32 33 1 C 0.005419 -0.042942 0.365697 2 C -0.042419 0.367994 -0.032899 3 C 0.368955 -0.042710 0.006213 4 C -0.041646 0.005617 0.004740 5 C 0.004349 0.004446 -0.029771 6 H -0.000005 0.000006 -0.001319 7 H -0.000110 -0.000112 -0.001419 8 C 0.000500 0.000877 0.008052 9 C 0.000515 0.000269 -0.037031 10 C 0.000029 -0.000015 -0.006390 11 O 0.000000 0.000012 0.009272 12 O -0.000001 0.000001 0.000145 13 C 0.000000 0.000000 -0.000008 14 C 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000002 19 H 0.000000 0.000000 -0.000001 20 C 0.000113 0.000025 -0.000041 21 O 0.000056 -0.000001 0.000001 22 O 0.000001 0.000000 0.000001 23 C 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H -0.002427 -0.000110 -0.000141 31 H 0.564959 -0.003302 -0.000098 32 H -0.003302 0.572009 -0.002353 33 H -0.000098 -0.002353 0.564645 Mulliken charges: 1 1 C -0.221767 2 C -0.099570 3 C -0.091810 4 C -0.215152 5 C -0.251615 6 H 0.147048 7 H 0.146866 8 C 0.074238 9 C 0.077510 10 C 0.577286 11 O -0.491004 12 O -0.463379 13 C -0.032056 14 C -0.465963 15 H 0.164997 16 H 0.152991 17 H 0.161536 18 H 0.162208 19 H 0.159162 20 C 0.570458 21 O -0.487917 22 O -0.457942 23 C -0.033444 24 C -0.465104 25 H 0.152972 26 H 0.162472 27 H 0.164025 28 H 0.162784 29 H 0.159478 30 H 0.142582 31 H 0.145113 32 H 0.140290 33 H 0.152707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069060 2 C 0.040720 3 C 0.053303 4 C -0.072570 5 C 0.042299 8 C 0.074238 9 C 0.077510 10 C 0.577286 11 O -0.491004 12 O -0.463379 13 C 0.289314 14 C 0.013562 20 C 0.570458 21 O -0.487917 22 O -0.457942 23 C 0.288818 24 C 0.014364 APT charges: 1 1 C 0.056264 2 C -0.066196 3 C -0.051928 4 C 0.089127 5 C 0.099811 6 H -0.030673 7 H -0.030106 8 C -0.138597 9 C -0.171207 10 C 1.222911 11 O -0.733544 12 O -0.887035 13 C 0.576966 14 C 0.047714 15 H -0.003642 16 H -0.016990 17 H -0.012119 18 H -0.046774 19 H -0.057182 20 C 1.223025 21 O -0.730983 22 O -0.893685 23 C 0.576272 24 C 0.047482 25 H -0.017129 26 H -0.009503 27 H -0.004918 28 H -0.044434 29 H -0.057382 30 H -0.017507 31 H 0.040652 32 H 0.038438 33 H 0.002872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059136 2 C -0.027758 3 C -0.011275 4 C 0.071620 5 C 0.039031 8 C -0.138597 9 C -0.171207 10 C 1.222911 11 O -0.733544 12 O -0.887035 13 C 0.473011 14 C 0.014964 20 C 1.223025 21 O -0.730983 22 O -0.893685 23 C 0.474456 24 C 0.015932 Electronic spatial extent (au): = 4178.5853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4318 Y= 0.1646 Z= -0.0147 Tot= 1.4413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8324 YY= -102.5192 ZZ= -101.1356 XY= 0.6511 XZ= -0.2589 YZ= 9.6519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9967 YY= -6.6901 ZZ= -5.3066 XY= 0.6511 XZ= -0.2589 YZ= 9.6519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6012 YYY= 1.8221 ZZZ= -1.4875 XYY= -23.4781 XXY= 0.3714 XXZ= -3.4174 XZZ= -1.7124 YZZ= -0.4786 YYZ= -3.6304 XYZ= -1.7294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3134.1915 YYYY= -1831.5329 ZZZZ= -522.1148 XXXY= -19.7544 XXXZ= -5.3979 YYYX= 6.2406 YYYZ= 73.0098 ZZZX= -9.9138 ZZZY= 0.9275 XXYY= -734.8971 XXZZ= -598.2081 YYZZ= -412.8344 XXYZ= -0.2102 YYXZ= -6.8886 ZZXY= 3.2011 N-N= 1.254960879108D+03 E-N=-4.388230479677D+03 KE= 7.985118063289D+02 Exact polarizability: 159.728 -1.119 150.945 -1.958 -10.405 112.129 Approx polarizability: 193.147 -4.629 256.016 -3.024 -40.724 178.474 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -9.9594 -8.6991 -3.3641 -0.0007 -0.0005 0.0005 Low frequencies --- 10.0952 34.8845 53.8500 Diagonal vibrational polarizability: 55.9455176 454.5238672 296.3950407 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 -- 9.9432 34.8592 53.8489 Red. masses -- 4.3320 3.4227 3.9542 Frc consts -- 0.0003 0.0025 0.0068 IR Inten -- 2.6412 0.4821 0.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.02 0.01 0.03 2 6 -0.06 -0.05 -0.07 0.00 0.03 -0.04 0.04 -0.02 0.03 3 6 -0.03 -0.05 -0.08 0.00 0.04 0.01 0.04 -0.03 0.00 4 6 0.03 -0.02 -0.06 0.01 0.00 0.04 0.03 0.00 -0.03 5 6 0.05 -0.03 -0.07 0.01 -0.04 0.01 0.02 0.03 0.00 6 1 0.06 -0.06 -0.11 0.01 -0.05 0.00 0.02 0.03 0.01 7 1 0.09 -0.01 -0.06 0.02 -0.07 0.01 0.01 0.05 -0.01 8 6 0.02 0.02 -0.01 0.01 0.00 0.02 0.03 0.00 -0.02 9 6 -0.01 0.02 0.00 0.00 -0.01 -0.02 0.03 0.01 0.01 10 6 -0.04 0.06 0.07 0.02 -0.02 -0.03 0.00 0.04 0.01 11 8 -0.10 0.14 0.20 0.07 -0.05 -0.08 -0.07 0.06 0.05 12 8 0.01 -0.02 -0.03 -0.03 0.00 0.05 0.04 0.06 -0.05 13 6 -0.02 0.02 0.03 -0.01 -0.03 0.07 -0.03 0.14 -0.02 14 6 0.09 -0.11 -0.13 -0.11 0.04 0.21 -0.05 0.26 0.05 15 1 0.18 -0.29 -0.10 -0.22 0.13 0.18 -0.10 0.28 0.03 16 1 0.06 -0.09 -0.09 -0.10 0.02 0.23 -0.11 0.33 0.06 17 1 0.09 -0.06 -0.33 -0.11 0.01 0.34 0.03 0.29 0.11 18 1 -0.01 -0.03 0.22 -0.02 0.00 -0.06 -0.13 0.11 -0.08 19 1 -0.11 0.19 0.00 0.10 -0.12 0.10 0.02 0.14 0.00 20 6 0.03 0.06 0.06 0.03 0.04 0.03 0.00 -0.04 -0.02 21 8 0.05 0.16 0.16 0.09 0.10 0.10 -0.07 -0.09 -0.08 22 8 0.01 -0.03 -0.01 -0.02 0.00 -0.05 0.05 -0.03 0.05 23 6 0.01 0.01 0.05 0.02 0.04 -0.06 -0.02 -0.15 0.02 24 6 -0.04 -0.16 -0.07 -0.09 -0.09 -0.23 -0.02 -0.27 -0.02 25 1 -0.04 -0.14 -0.03 -0.07 -0.06 -0.25 -0.08 -0.36 -0.04 26 1 -0.03 -0.15 -0.25 -0.09 -0.08 -0.40 0.09 -0.30 -0.05 27 1 -0.11 -0.31 -0.02 -0.21 -0.23 -0.17 -0.07 -0.25 -0.01 28 1 0.00 0.00 0.22 0.01 0.03 0.11 -0.13 -0.11 0.04 29 1 0.08 0.16 0.00 0.13 0.17 -0.12 0.03 -0.16 0.00 30 1 0.07 -0.02 -0.07 0.01 0.00 0.07 0.04 0.00 -0.05 31 1 -0.04 -0.07 -0.09 0.00 0.07 0.02 0.05 -0.05 -0.01 32 1 -0.10 -0.07 -0.08 -0.01 0.05 -0.07 0.04 -0.04 0.05 33 1 -0.03 -0.02 -0.05 0.01 -0.04 -0.07 0.02 0.03 0.05 4 5 6 A A A Frequencies -- 61.5776 73.9152 76.1474 Red. masses -- 4.1366 2.4373 2.6295 Frc consts -- 0.0092 0.0078 0.0090 IR Inten -- 1.2649 0.5342 1.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.03 -0.08 0.00 -0.01 -0.03 2 6 0.05 0.01 0.03 -0.03 0.07 -0.10 0.10 0.06 0.03 3 6 0.06 0.01 0.03 -0.04 0.09 0.00 0.11 0.07 0.07 4 6 0.00 0.00 0.00 0.01 0.01 0.08 0.00 0.01 0.04 5 6 -0.04 0.01 0.02 0.06 -0.08 -0.01 -0.07 -0.03 0.06 6 1 -0.05 0.01 0.07 0.06 -0.08 -0.05 -0.08 -0.01 0.14 7 1 -0.09 0.00 0.00 0.10 -0.14 0.03 -0.15 -0.07 0.03 8 6 0.00 0.00 -0.06 0.01 0.00 0.09 0.01 -0.02 -0.08 9 6 -0.01 0.00 -0.06 0.02 -0.02 0.01 0.00 -0.02 -0.11 10 6 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.01 -0.01 -0.07 11 8 -0.07 0.10 0.12 -0.01 0.00 0.03 -0.01 0.02 -0.04 12 8 0.06 -0.10 -0.16 0.01 0.01 0.01 -0.04 -0.01 -0.03 13 6 0.05 -0.08 -0.08 -0.04 0.08 0.07 -0.11 0.08 0.15 14 6 -0.11 0.03 0.13 0.03 0.04 -0.02 -0.04 -0.09 0.01 15 1 -0.27 0.14 0.07 0.08 -0.10 -0.01 0.00 -0.40 0.01 16 1 -0.11 0.04 0.18 -0.02 0.10 0.02 -0.11 -0.02 0.18 17 1 -0.05 0.01 0.31 0.08 0.10 -0.15 0.03 0.01 -0.27 18 1 -0.01 -0.07 -0.25 -0.09 0.03 0.19 -0.17 -0.01 0.41 19 1 0.21 -0.18 -0.03 -0.09 0.20 0.05 -0.16 0.35 0.15 20 6 0.01 0.02 -0.03 0.01 -0.02 0.06 0.01 0.00 -0.06 21 8 0.04 0.14 0.10 0.03 -0.04 0.04 0.00 0.02 -0.03 22 8 -0.04 -0.12 -0.13 -0.02 -0.03 0.00 0.02 -0.02 -0.04 23 6 -0.04 -0.09 -0.06 -0.06 -0.13 -0.14 0.02 0.01 0.04 24 6 0.08 0.07 0.12 -0.02 0.07 -0.03 0.05 -0.05 0.04 25 1 0.08 0.08 0.17 -0.04 -0.01 -0.15 0.04 -0.03 0.11 26 1 0.02 0.07 0.28 0.02 0.04 0.24 0.03 -0.04 -0.02 27 1 0.23 0.17 0.05 0.01 0.34 -0.08 0.08 -0.13 0.05 28 1 0.02 -0.10 -0.22 -0.08 -0.11 -0.39 0.03 0.00 0.10 29 1 -0.19 -0.19 0.00 -0.09 -0.38 -0.08 0.00 0.07 0.03 30 1 -0.01 0.00 0.00 0.01 0.00 0.15 -0.02 0.01 0.09 31 1 0.10 0.01 0.04 -0.08 0.15 0.02 0.17 0.11 0.12 32 1 0.07 0.01 0.05 -0.06 0.11 -0.17 0.16 0.09 0.03 33 1 -0.03 0.01 0.01 0.06 -0.07 -0.15 -0.03 -0.02 -0.05 7 8 9 A A A Frequencies -- 93.2472 103.8344 162.5373 Red. masses -- 4.1240 3.3920 3.0265 Frc consts -- 0.0211 0.0215 0.0471 IR Inten -- 1.1764 1.3181 0.2574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.08 -0.05 -0.03 -0.05 -0.01 -0.02 -0.06 2 6 -0.02 -0.10 0.08 -0.03 0.02 -0.04 -0.01 0.07 -0.06 3 6 0.02 -0.12 -0.01 0.04 0.04 0.04 -0.01 0.09 0.02 4 6 0.04 -0.01 -0.07 0.06 0.00 0.08 -0.02 0.01 0.06 5 6 0.00 0.05 -0.01 0.02 -0.10 0.03 -0.02 -0.05 0.01 6 1 0.00 0.02 0.00 0.02 -0.15 0.04 -0.02 -0.04 0.02 7 1 -0.01 0.14 -0.03 0.02 -0.13 0.04 -0.02 -0.11 0.03 8 6 0.02 0.05 -0.04 0.04 0.07 0.03 -0.01 -0.01 0.00 9 6 -0.03 0.06 0.03 -0.03 0.05 -0.03 -0.01 -0.02 -0.01 10 6 -0.02 0.04 -0.01 -0.06 0.08 -0.02 -0.03 0.00 0.09 11 8 0.08 -0.06 -0.17 -0.06 0.10 0.01 0.00 0.00 0.07 12 8 -0.10 0.11 0.13 -0.08 0.04 -0.02 -0.08 0.05 0.18 13 6 -0.03 0.04 0.04 0.04 -0.10 -0.06 -0.01 -0.03 -0.02 14 6 0.01 -0.04 -0.04 -0.07 -0.16 0.04 0.05 0.07 -0.05 15 1 0.09 0.00 0.00 -0.14 0.03 0.03 0.18 0.38 0.02 16 1 0.07 -0.10 -0.10 0.06 -0.32 0.00 0.14 -0.05 -0.35 17 1 -0.09 -0.07 -0.06 -0.25 -0.27 0.18 -0.12 -0.05 0.15 18 1 0.05 0.07 0.07 0.16 -0.01 -0.18 0.07 0.04 -0.14 19 1 -0.10 0.01 0.02 0.11 -0.25 -0.04 -0.08 -0.21 -0.05 20 6 0.03 0.08 -0.01 0.05 0.07 0.01 0.01 -0.02 -0.08 21 8 0.04 0.16 0.08 0.00 -0.04 -0.10 0.06 -0.01 -0.06 22 8 0.01 -0.02 -0.06 0.10 0.13 0.10 -0.02 -0.07 -0.16 23 6 -0.07 -0.15 -0.09 0.01 -0.04 -0.02 0.01 0.02 0.00 24 6 0.06 -0.08 0.07 0.04 -0.08 0.00 0.09 -0.07 0.06 25 1 -0.03 -0.22 0.04 -0.06 -0.25 -0.10 0.11 0.04 0.29 26 1 0.17 -0.13 0.30 0.21 -0.13 0.14 -0.01 -0.04 -0.11 27 1 0.14 0.15 0.01 -0.02 0.11 -0.02 0.24 -0.31 0.05 28 1 -0.14 -0.12 -0.30 -0.13 0.00 -0.13 0.06 0.00 0.11 29 1 -0.15 -0.36 -0.03 0.05 -0.21 0.00 -0.08 0.15 0.00 30 1 0.08 -0.01 -0.15 0.12 0.00 0.15 -0.04 0.01 0.12 31 1 0.05 -0.20 -0.05 0.07 0.08 0.07 -0.01 0.15 0.05 32 1 -0.04 -0.16 0.15 -0.07 0.03 -0.09 -0.01 0.11 -0.10 33 1 -0.09 0.05 0.15 -0.09 -0.07 -0.10 0.02 -0.05 -0.11 10 11 12 A A A Frequencies -- 186.2322 208.6113 238.1872 Red. masses -- 3.2394 2.8260 3.5085 Frc consts -- 0.0662 0.0725 0.1173 IR Inten -- 3.4250 5.1666 0.8625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 0.04 0.00 0.02 0.09 0.07 0.04 2 6 -0.16 -0.01 -0.01 0.03 -0.02 0.01 0.05 0.09 0.01 3 6 -0.14 0.00 0.00 0.04 -0.02 0.00 -0.09 0.06 -0.05 4 6 0.00 0.02 0.08 0.06 0.01 0.00 -0.10 0.04 -0.05 5 6 0.07 0.00 0.02 0.07 0.00 -0.01 0.00 0.15 -0.03 6 1 0.08 -0.04 -0.07 0.08 -0.02 -0.04 0.00 0.24 -0.07 7 1 0.16 0.02 0.07 0.11 0.02 0.01 0.01 0.16 -0.03 8 6 0.00 0.06 0.13 0.05 0.02 0.04 -0.02 -0.09 0.01 9 6 -0.03 0.06 0.13 0.04 0.03 0.02 0.03 -0.08 0.05 10 6 0.01 0.01 -0.03 -0.02 0.09 -0.03 -0.04 -0.04 0.00 11 8 0.00 -0.02 -0.07 -0.07 0.06 -0.06 -0.17 -0.07 -0.01 12 8 0.06 -0.02 -0.12 -0.02 0.14 -0.02 -0.03 0.04 -0.03 13 6 0.02 0.03 0.01 0.04 0.07 0.00 -0.04 0.04 -0.01 14 6 -0.03 -0.04 0.04 -0.04 -0.09 0.03 -0.09 -0.08 -0.01 15 1 -0.15 -0.34 -0.02 -0.06 0.06 0.03 -0.08 0.09 0.00 16 1 -0.13 0.08 0.32 0.14 -0.29 -0.01 0.07 -0.26 -0.09 17 1 0.15 0.08 -0.14 -0.29 -0.21 0.08 -0.33 -0.19 0.06 18 1 -0.03 -0.02 0.10 0.12 0.11 0.01 -0.03 0.04 0.02 19 1 0.07 0.15 0.04 0.07 0.05 0.01 -0.03 0.05 -0.01 20 6 0.03 0.02 -0.04 -0.02 -0.07 0.03 0.05 -0.06 0.02 21 8 0.08 -0.03 -0.08 -0.08 -0.07 0.03 0.15 -0.04 0.05 22 8 -0.01 0.00 -0.12 -0.04 -0.16 -0.01 0.05 0.00 0.01 23 6 -0.01 0.03 -0.01 0.03 -0.05 0.01 0.07 0.01 0.00 24 6 0.08 -0.08 0.06 -0.04 0.07 -0.03 0.08 -0.03 -0.01 25 1 0.09 0.00 0.29 0.15 0.41 0.13 -0.03 -0.25 -0.16 26 1 0.02 -0.05 -0.10 -0.40 0.18 -0.23 0.31 -0.10 0.13 27 1 0.24 -0.29 0.05 0.06 -0.24 0.00 -0.02 0.19 -0.02 28 1 0.00 0.02 0.07 0.14 -0.09 0.05 0.07 0.01 0.01 29 1 -0.08 0.12 0.00 0.02 0.02 0.00 0.09 0.01 -0.01 30 1 0.04 0.02 0.07 0.08 0.01 -0.01 -0.22 0.05 -0.10 31 1 -0.23 -0.02 -0.03 0.04 -0.03 -0.01 -0.18 0.06 -0.08 32 1 -0.27 -0.03 -0.05 0.01 -0.02 0.01 0.11 0.10 0.03 33 1 -0.02 0.01 0.05 0.03 0.00 0.02 0.22 0.11 0.08 13 14 15 A A A Frequencies -- 267.3991 275.1350 295.2563 Red. masses -- 1.4646 1.5104 4.3753 Frc consts -- 0.0617 0.0674 0.2247 IR Inten -- 1.3996 1.5192 0.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.02 0.01 0.07 -0.06 -0.04 2 6 -0.02 -0.03 0.00 0.00 0.01 0.01 0.14 -0.03 0.00 3 6 -0.01 -0.03 0.01 -0.02 0.00 -0.01 0.04 -0.04 -0.01 4 6 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.03 -0.06 -0.03 5 6 0.00 -0.03 0.01 -0.02 0.03 0.00 0.01 -0.05 -0.02 6 1 0.00 -0.04 0.01 -0.02 0.03 0.00 0.00 0.01 -0.01 7 1 0.01 -0.04 0.02 -0.03 0.03 -0.01 -0.01 -0.08 -0.02 8 6 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.04 -0.07 0.00 9 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.06 -0.07 -0.02 10 6 0.03 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.00 0.01 11 8 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.12 -0.03 -0.01 12 8 0.06 -0.02 -0.07 0.01 -0.07 -0.03 0.05 0.13 0.02 13 6 0.00 0.06 0.07 -0.05 0.00 0.03 0.13 0.06 -0.01 14 6 0.03 0.00 0.02 -0.01 0.01 -0.01 0.06 -0.03 0.05 15 1 0.21 0.42 0.11 0.09 0.21 0.04 -0.06 -0.18 0.00 16 1 0.27 -0.28 -0.34 0.08 -0.10 -0.21 0.04 -0.01 0.25 17 1 -0.35 -0.21 0.21 -0.17 -0.08 0.09 0.11 0.01 -0.02 18 1 -0.07 0.01 0.19 -0.11 -0.04 0.09 0.21 0.10 -0.05 19 1 0.01 0.22 0.08 -0.06 0.08 0.03 0.17 -0.03 0.00 20 6 -0.02 0.01 -0.02 0.02 0.03 0.02 -0.04 0.03 0.00 21 8 0.00 0.01 -0.01 0.03 0.01 0.00 0.13 -0.01 -0.01 22 8 -0.04 0.01 -0.04 0.05 0.08 0.07 -0.11 0.18 -0.03 23 6 -0.03 0.05 0.02 -0.02 -0.06 -0.06 -0.23 0.06 -0.02 24 6 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.13 -0.04 0.09 25 1 -0.11 -0.17 -0.09 0.18 0.34 0.31 -0.13 0.04 0.33 26 1 0.15 -0.06 0.12 -0.35 0.10 -0.25 -0.19 -0.01 -0.02 27 1 -0.11 0.16 0.02 0.25 -0.40 -0.01 0.05 -0.21 0.07 28 1 -0.02 0.04 0.07 -0.10 -0.03 -0.19 -0.35 0.10 -0.09 29 1 -0.05 0.10 0.02 0.01 -0.22 -0.03 -0.28 -0.04 0.01 30 1 0.03 -0.02 0.03 -0.03 0.01 -0.03 -0.04 -0.06 -0.03 31 1 -0.02 -0.03 0.01 -0.02 0.00 -0.01 0.07 -0.01 0.01 32 1 -0.04 -0.03 -0.01 0.00 0.00 0.01 0.25 0.00 0.04 33 1 -0.03 -0.03 0.00 0.00 0.02 0.02 0.08 -0.06 -0.03 16 17 18 A A A Frequencies -- 330.0423 374.4352 387.1654 Red. masses -- 4.3274 6.6185 3.6808 Frc consts -- 0.2777 0.5467 0.3251 IR Inten -- 4.8197 18.2918 4.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.04 -0.01 0.01 -0.04 0.04 0.00 2 6 0.11 0.00 0.02 -0.04 -0.03 0.03 -0.06 0.02 -0.01 3 6 0.12 0.00 -0.01 -0.15 -0.05 -0.02 0.05 0.03 0.00 4 6 0.11 0.03 -0.01 -0.08 -0.02 -0.01 0.04 0.04 -0.02 5 6 0.20 0.04 -0.05 -0.17 0.01 0.04 0.00 0.04 -0.01 6 1 0.22 -0.01 -0.19 -0.19 0.07 0.21 0.00 0.00 -0.01 7 1 0.33 0.09 0.01 -0.32 -0.02 -0.03 0.01 0.08 -0.02 8 6 0.05 0.06 0.10 -0.01 -0.04 -0.01 0.04 0.03 -0.02 9 6 0.02 0.04 0.05 0.02 -0.01 -0.13 -0.04 0.03 0.01 10 6 -0.02 -0.03 0.02 0.06 0.10 -0.07 -0.06 0.01 -0.03 11 8 0.09 0.01 0.04 0.29 0.22 0.05 -0.14 -0.03 -0.07 12 8 -0.08 -0.12 0.01 -0.02 0.07 0.01 -0.05 -0.05 -0.02 13 6 -0.20 -0.06 -0.06 -0.02 0.07 -0.07 0.01 -0.11 0.09 14 6 -0.19 -0.01 -0.11 -0.09 -0.01 -0.05 0.14 0.04 0.06 15 1 -0.18 0.01 -0.10 -0.19 -0.07 -0.09 0.29 0.11 0.12 16 1 -0.17 -0.03 -0.13 -0.05 -0.06 0.08 0.02 0.17 -0.14 17 1 -0.22 -0.03 -0.09 -0.14 -0.02 -0.09 0.27 0.08 0.11 18 1 -0.26 -0.09 -0.06 0.02 0.09 -0.11 0.02 -0.11 0.11 19 1 -0.25 -0.04 -0.08 -0.03 0.01 -0.08 0.03 -0.07 0.10 20 6 0.00 0.02 0.02 0.05 -0.09 0.03 0.07 0.01 -0.05 21 8 0.05 -0.04 -0.04 0.29 -0.14 0.01 0.16 -0.01 -0.07 22 8 -0.08 0.02 -0.06 0.01 -0.05 0.03 0.07 -0.06 -0.02 23 6 -0.11 0.04 0.04 -0.02 -0.07 0.09 -0.01 -0.11 0.14 24 6 -0.11 0.01 0.06 -0.12 0.02 0.04 -0.18 0.04 0.05 25 1 -0.14 -0.04 0.02 -0.04 0.08 -0.09 -0.04 0.17 -0.21 26 1 -0.07 -0.01 0.08 -0.21 0.04 0.06 -0.36 0.09 0.09 27 1 -0.14 0.05 0.06 -0.22 0.05 0.07 -0.39 0.11 0.10 28 1 -0.11 0.04 0.09 -0.02 -0.07 0.09 -0.02 -0.11 0.15 29 1 -0.16 0.10 0.04 -0.03 -0.06 0.09 -0.04 -0.07 0.14 30 1 0.14 0.03 -0.04 -0.09 -0.02 -0.04 0.03 0.04 -0.02 31 1 0.18 -0.01 0.01 -0.29 -0.08 -0.09 0.11 0.03 0.01 32 1 0.15 -0.01 0.06 -0.09 -0.04 0.01 -0.12 0.00 -0.02 33 1 0.09 0.05 0.04 -0.08 0.00 0.04 -0.03 0.04 0.00 19 20 21 A A A Frequencies -- 411.9309 447.5794 510.9915 Red. masses -- 4.0853 3.8862 2.7897 Frc consts -- 0.4084 0.4587 0.4292 IR Inten -- 1.5365 0.3375 1.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.14 0.04 -0.07 -0.11 -0.04 -0.07 2 6 0.08 -0.02 0.04 -0.15 -0.01 -0.08 0.17 0.03 0.04 3 6 -0.02 -0.04 -0.02 0.26 0.04 0.02 -0.07 -0.01 -0.04 4 6 -0.01 0.01 -0.03 0.03 0.05 -0.11 -0.12 -0.04 -0.04 5 6 0.01 0.03 -0.03 -0.11 0.05 -0.06 -0.03 -0.08 -0.09 6 1 0.01 0.02 -0.05 -0.12 -0.01 0.06 -0.02 -0.11 -0.22 7 1 0.04 0.05 -0.02 -0.20 0.08 -0.11 0.09 -0.07 -0.03 8 6 -0.01 0.04 0.11 -0.01 0.02 0.01 -0.06 0.06 0.11 9 6 0.00 0.02 -0.08 -0.07 0.05 0.08 -0.09 0.07 0.11 10 6 -0.06 0.09 -0.13 -0.01 -0.01 0.08 -0.04 0.04 0.07 11 8 -0.02 0.14 -0.08 0.02 -0.06 0.00 0.04 -0.01 -0.02 12 8 -0.12 -0.04 -0.04 0.07 0.00 -0.01 0.03 -0.01 -0.03 13 6 -0.02 -0.15 0.10 0.03 0.06 -0.02 0.02 0.03 0.00 14 6 0.13 0.05 0.04 -0.02 -0.01 0.00 0.01 0.00 0.01 15 1 0.33 0.13 0.12 -0.08 -0.03 -0.02 -0.01 0.00 0.00 16 1 -0.04 0.24 -0.20 0.04 -0.08 0.07 0.03 -0.03 0.03 17 1 0.33 0.12 0.11 -0.10 -0.04 -0.02 -0.02 -0.01 0.00 18 1 0.01 -0.13 0.08 0.00 0.04 0.01 0.00 0.01 0.03 19 1 0.00 -0.13 0.10 0.03 0.09 -0.02 0.03 0.07 0.00 20 6 -0.04 -0.06 0.14 -0.01 -0.06 0.10 0.01 0.06 0.01 21 8 0.03 -0.14 0.07 0.09 -0.12 0.05 0.02 0.01 -0.04 22 8 -0.10 0.00 0.02 -0.07 -0.02 0.03 0.03 -0.04 -0.01 23 6 -0.01 0.09 -0.09 -0.01 0.04 -0.04 0.05 -0.05 0.03 24 6 0.12 -0.03 -0.02 0.05 -0.01 -0.01 0.01 0.00 -0.01 25 1 -0.01 -0.16 0.17 -0.02 -0.08 0.09 0.06 0.04 -0.09 26 1 0.29 -0.08 -0.05 0.13 -0.04 -0.02 -0.04 0.02 0.01 27 1 0.27 -0.07 -0.06 0.12 -0.04 -0.03 -0.05 0.03 0.01 28 1 0.03 0.08 -0.06 0.02 0.03 -0.02 0.07 -0.05 0.05 29 1 0.01 0.10 -0.10 0.00 0.05 -0.04 0.05 -0.02 0.03 30 1 0.02 0.01 -0.07 0.00 0.05 -0.10 -0.07 -0.04 -0.04 31 1 -0.01 -0.06 -0.03 0.69 0.07 0.18 0.20 0.08 0.10 32 1 0.18 -0.01 0.10 -0.18 -0.05 -0.05 0.73 0.12 0.29 33 1 -0.04 0.03 0.03 -0.12 0.04 -0.09 -0.15 -0.05 -0.08 22 23 24 A A A Frequencies -- 533.1278 599.7682 647.8395 Red. masses -- 2.4693 6.0146 4.1854 Frc consts -- 0.4135 1.2748 1.0350 IR Inten -- 1.7766 0.3451 4.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.05 0.18 -0.09 0.03 0.13 -0.02 -0.04 2 6 -0.09 0.01 0.04 0.02 0.01 -0.12 -0.08 -0.13 -0.14 3 6 0.04 0.03 0.11 0.06 0.04 -0.03 0.07 -0.07 0.07 4 6 -0.12 -0.01 0.03 -0.03 -0.10 -0.03 -0.16 -0.05 0.02 5 6 0.14 0.00 -0.09 -0.06 -0.05 0.06 -0.06 0.12 -0.02 6 1 0.19 -0.07 -0.54 -0.10 0.18 0.29 -0.08 0.35 0.04 7 1 0.55 0.06 0.11 -0.30 -0.13 -0.06 -0.15 -0.02 -0.04 8 6 -0.06 -0.10 -0.10 0.01 -0.13 -0.11 -0.07 -0.01 0.27 9 6 -0.02 -0.05 -0.01 0.02 0.02 0.40 0.08 -0.08 0.01 10 6 0.00 0.01 -0.05 -0.11 0.20 0.11 0.06 -0.05 -0.13 11 8 0.05 0.06 0.01 0.10 0.11 -0.10 0.00 0.06 0.03 12 8 -0.02 0.03 -0.02 -0.05 -0.01 -0.11 -0.04 0.03 0.01 13 6 0.01 0.01 0.00 -0.05 -0.08 0.03 -0.01 -0.02 0.01 14 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.00 0.01 0.10 0.06 0.05 0.03 0.00 0.01 16 1 0.01 0.01 0.00 -0.10 0.10 -0.14 -0.03 0.03 -0.04 17 1 0.03 0.01 0.01 0.11 0.04 0.05 0.03 0.01 0.00 18 1 0.04 0.02 -0.01 -0.06 -0.10 0.08 0.03 0.01 -0.03 19 1 0.02 -0.01 0.01 -0.02 0.02 0.04 0.00 -0.06 0.01 20 6 -0.04 -0.07 -0.07 -0.03 -0.11 -0.12 0.04 0.11 0.02 21 8 0.02 0.02 0.03 -0.03 0.05 0.05 -0.06 0.06 -0.06 22 8 0.01 0.02 0.03 0.02 0.05 0.02 0.04 0.01 -0.07 23 6 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.04 -0.05 0.03 24 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 25 1 0.01 0.01 0.00 -0.03 -0.01 0.03 0.07 0.06 -0.10 26 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.08 0.02 0.02 27 1 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.07 0.03 0.02 28 1 -0.02 0.00 -0.04 -0.07 0.04 -0.06 0.02 -0.04 0.05 29 1 0.02 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.00 0.03 30 1 -0.21 0.00 0.05 -0.12 -0.09 0.01 -0.19 -0.04 -0.10 31 1 0.31 0.09 0.23 0.01 0.11 -0.01 0.53 0.10 0.32 32 1 0.02 0.03 0.09 0.01 0.06 -0.19 0.03 -0.10 -0.11 33 1 -0.04 0.00 0.05 0.37 -0.09 -0.04 0.24 0.03 0.02 25 26 27 A A A Frequencies -- 723.8856 759.2047 765.5151 Red. masses -- 2.1980 6.0975 4.8591 Frc consts -- 0.6786 2.0707 1.6777 IR Inten -- 38.5059 9.7789 44.0978 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.04 -0.10 -0.04 0.13 0.04 -0.03 0.03 2 6 0.10 -0.03 0.04 -0.01 0.19 0.14 -0.12 -0.01 -0.04 3 6 0.09 0.00 0.14 0.11 0.14 -0.14 -0.12 0.00 0.02 4 6 -0.06 0.00 0.01 0.07 -0.08 -0.13 -0.04 -0.05 0.00 5 6 -0.01 0.02 -0.10 -0.04 -0.08 -0.07 0.06 0.06 0.09 6 1 -0.01 0.11 -0.21 -0.03 -0.26 -0.04 0.06 0.15 0.04 7 1 0.07 -0.04 -0.05 -0.04 0.19 -0.13 0.09 0.08 0.11 8 6 -0.06 0.00 0.00 0.05 -0.14 0.08 0.12 -0.07 -0.19 9 6 -0.04 0.00 -0.04 -0.09 -0.16 0.11 0.02 -0.06 -0.11 10 6 -0.07 0.05 0.10 -0.05 -0.15 -0.15 -0.10 0.11 0.17 11 8 0.03 -0.02 -0.02 0.10 0.03 0.09 0.03 -0.03 -0.05 12 8 0.00 -0.01 -0.03 -0.10 0.10 -0.07 0.01 -0.02 -0.04 13 6 0.01 0.01 -0.01 0.02 0.04 0.00 0.01 0.00 -0.01 14 6 0.01 0.00 0.01 0.05 -0.01 0.04 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.11 -0.02 0.06 -0.04 0.03 -0.01 16 1 0.02 0.00 0.02 0.04 0.01 0.00 0.00 0.01 0.02 17 1 0.01 0.00 0.02 0.07 0.01 0.01 0.02 -0.01 0.05 18 1 0.00 -0.01 0.03 0.10 0.09 -0.06 -0.01 -0.03 0.08 19 1 0.01 0.05 -0.01 0.10 -0.02 0.02 -0.02 0.09 -0.02 20 6 0.00 0.09 0.07 0.15 0.10 0.14 0.17 0.19 0.26 21 8 0.01 -0.01 -0.04 -0.11 -0.02 -0.01 -0.06 -0.08 -0.04 22 8 -0.01 -0.02 -0.01 0.05 0.03 -0.11 0.01 -0.04 -0.08 23 6 0.02 -0.02 0.01 -0.02 0.01 -0.02 -0.05 0.03 -0.04 24 6 0.02 0.00 -0.01 -0.03 -0.01 0.03 -0.04 0.00 0.02 25 1 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.07 -0.01 0.09 26 1 -0.01 0.00 0.01 -0.10 0.00 0.07 -0.04 -0.01 0.10 27 1 0.01 0.02 -0.01 -0.04 0.03 0.02 0.06 0.04 -0.02 28 1 0.04 -0.03 0.04 -0.06 0.02 0.06 -0.02 0.01 0.11 29 1 0.02 0.02 0.00 -0.05 0.09 -0.02 -0.01 0.17 -0.07 30 1 -0.09 0.00 0.03 -0.08 -0.08 0.08 -0.15 -0.04 -0.13 31 1 -0.53 -0.13 -0.14 -0.20 -0.09 -0.37 0.36 0.20 0.30 32 1 -0.58 -0.06 -0.38 -0.33 0.09 0.08 0.39 0.09 0.17 33 1 0.03 0.02 0.06 0.11 -0.04 0.05 0.06 -0.07 -0.05 28 29 30 A A A Frequencies -- 795.9464 799.7681 816.6189 Red. masses -- 6.9239 5.5376 1.1129 Frc consts -- 2.5845 2.0869 0.4373 IR Inten -- 3.8554 6.5041 0.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 0.03 0.05 0.11 0.04 0.00 0.00 0.00 2 6 -0.08 0.03 0.14 0.04 0.00 -0.09 0.00 0.01 0.01 3 6 -0.06 0.05 0.15 0.07 -0.01 -0.08 0.01 0.00 -0.01 4 6 -0.09 0.12 -0.10 -0.05 -0.14 0.02 0.00 0.00 0.00 5 6 -0.14 -0.15 -0.24 0.08 -0.05 0.16 0.00 -0.01 -0.01 6 1 -0.15 -0.05 -0.25 0.08 0.03 0.08 0.00 -0.02 0.00 7 1 -0.13 -0.20 -0.22 0.11 -0.09 0.18 -0.01 -0.01 -0.01 8 6 0.13 0.06 -0.14 -0.15 0.01 -0.21 -0.01 0.00 0.02 9 6 0.20 0.10 0.16 -0.07 0.10 0.14 0.01 0.00 0.00 10 6 0.25 0.03 -0.14 0.10 -0.10 -0.16 0.01 0.00 -0.01 11 8 -0.13 0.06 -0.05 -0.03 0.03 0.04 0.00 0.00 0.00 12 8 0.10 -0.05 0.14 -0.02 0.02 0.03 0.00 0.01 0.02 13 6 -0.06 -0.08 0.05 -0.02 0.01 0.03 0.02 -0.03 -0.04 14 6 -0.09 0.01 -0.05 -0.01 0.01 0.01 0.01 -0.02 -0.02 15 1 0.01 -0.04 -0.02 0.14 -0.09 0.06 -0.26 0.18 -0.11 16 1 -0.10 0.02 -0.13 0.02 -0.03 -0.06 -0.06 0.06 0.09 17 1 -0.11 0.02 -0.14 -0.07 0.02 -0.17 0.14 -0.04 0.30 18 1 -0.11 -0.07 -0.10 -0.02 0.06 -0.20 0.07 -0.09 0.34 19 1 -0.04 -0.20 0.05 0.10 -0.18 0.06 -0.22 0.26 -0.11 20 6 0.07 0.07 0.11 -0.09 0.21 0.12 -0.01 -0.01 -0.02 21 8 -0.01 -0.04 -0.01 0.11 0.00 -0.12 0.00 0.01 0.00 22 8 0.01 -0.03 -0.01 -0.12 -0.11 0.11 0.00 0.01 0.02 23 6 -0.04 0.03 -0.03 0.01 -0.06 0.00 -0.02 -0.04 -0.03 24 6 -0.03 0.00 0.01 0.05 0.00 -0.05 -0.01 -0.02 -0.02 25 1 -0.06 -0.02 0.10 0.05 0.03 0.07 0.04 0.09 0.08 26 1 -0.01 -0.01 0.07 0.02 0.00 0.15 -0.15 0.00 0.30 27 1 0.08 0.03 -0.03 0.27 0.12 -0.15 0.24 0.19 -0.13 28 1 -0.02 0.01 0.08 0.08 -0.10 0.28 -0.09 -0.03 0.34 29 1 0.02 0.11 -0.06 0.21 0.17 -0.10 0.20 0.26 -0.15 30 1 0.02 0.10 0.10 -0.07 -0.14 -0.01 0.01 0.00 0.01 31 1 -0.01 -0.14 0.08 -0.10 0.11 -0.08 0.01 -0.01 -0.02 32 1 -0.01 0.18 -0.01 -0.05 -0.10 -0.03 -0.01 0.00 0.01 33 1 0.05 -0.10 0.13 -0.02 0.04 -0.06 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 818.5067 842.4857 861.2941 Red. masses -- 1.2014 4.3559 3.9155 Frc consts -- 0.4742 1.8216 1.7113 IR Inten -- 0.6481 1.4414 3.5530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.09 0.01 0.08 0.16 -0.08 0.00 2 6 0.00 -0.01 0.00 -0.12 0.12 0.15 -0.12 0.02 0.10 3 6 -0.01 -0.01 0.02 0.09 0.05 -0.18 -0.10 0.01 0.07 4 6 0.02 0.02 0.01 -0.09 -0.03 -0.10 0.13 0.10 -0.03 5 6 0.00 0.02 -0.01 0.03 -0.14 0.06 -0.01 -0.04 -0.12 6 1 0.00 0.01 0.00 0.03 -0.14 0.06 -0.04 0.03 0.14 7 1 -0.01 0.02 -0.02 0.03 -0.18 0.08 -0.22 -0.10 -0.22 8 6 0.02 0.00 0.02 -0.10 -0.01 0.12 -0.03 0.03 -0.01 9 6 0.00 -0.01 -0.02 0.11 -0.05 -0.15 -0.01 -0.04 -0.02 10 6 -0.03 0.01 0.03 0.00 0.15 0.13 -0.08 -0.07 0.04 11 8 0.01 -0.01 0.00 -0.03 0.02 -0.09 0.07 -0.07 0.07 12 8 0.00 -0.01 -0.02 0.08 -0.05 0.03 -0.08 0.09 -0.11 13 6 -0.02 0.03 0.03 -0.02 -0.03 0.02 -0.01 0.01 -0.01 14 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.02 -0.03 0.03 15 1 0.26 -0.18 0.12 0.03 -0.05 0.01 0.11 0.03 0.07 16 1 0.06 -0.07 -0.09 -0.02 -0.01 -0.06 -0.06 0.07 -0.08 17 1 -0.13 0.04 -0.30 -0.08 0.02 -0.12 0.13 0.01 0.07 18 1 -0.07 0.09 -0.34 -0.08 -0.03 -0.08 0.08 0.04 0.02 19 1 0.23 -0.25 0.11 0.03 -0.09 0.04 0.06 0.04 0.01 20 6 0.00 -0.04 -0.03 -0.09 0.04 -0.02 -0.09 0.07 -0.04 21 8 -0.01 0.00 0.02 0.02 0.03 -0.03 0.07 0.06 -0.08 22 8 0.02 0.03 0.00 -0.05 0.02 0.00 -0.08 -0.08 0.12 23 6 -0.02 -0.03 -0.04 0.04 -0.06 0.04 0.00 -0.01 0.02 24 6 -0.02 -0.02 -0.01 0.06 -0.01 -0.02 0.02 0.02 -0.03 25 1 0.04 0.09 0.08 0.15 0.08 -0.16 -0.05 -0.06 0.08 26 1 -0.16 0.00 0.30 -0.05 0.02 -0.01 0.15 -0.01 -0.07 27 1 0.23 0.19 -0.13 -0.03 0.04 0.00 0.11 -0.04 -0.05 28 1 -0.10 -0.02 0.34 0.01 -0.05 0.06 0.10 -0.04 -0.02 29 1 0.19 0.26 -0.15 0.01 -0.03 0.04 0.05 -0.04 0.00 30 1 0.02 0.02 0.00 -0.17 -0.03 0.06 0.32 0.08 0.09 31 1 0.00 0.00 0.02 0.36 -0.20 -0.22 0.31 -0.12 0.14 32 1 0.03 0.01 -0.01 -0.33 -0.11 0.31 0.23 0.14 0.16 33 1 0.00 0.00 0.00 0.14 -0.09 -0.12 0.38 0.00 0.05 34 35 36 A A A Frequencies -- 882.2778 890.1550 894.1085 Red. masses -- 2.6506 2.6469 2.3687 Frc consts -- 1.2157 1.2357 1.1157 IR Inten -- 9.7069 0.7480 9.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.13 -0.02 0.13 0.06 -0.03 -0.07 -0.10 2 6 -0.02 -0.03 0.04 0.02 -0.03 -0.05 -0.01 0.02 0.07 3 6 0.01 -0.04 0.02 0.06 -0.03 -0.12 0.03 0.00 0.02 4 6 -0.03 0.10 0.00 -0.06 0.00 0.16 -0.08 0.03 -0.10 5 6 0.04 -0.01 0.06 -0.09 -0.04 -0.09 0.07 0.03 0.12 6 1 0.04 -0.05 0.06 -0.08 -0.06 -0.25 0.07 0.04 0.11 7 1 0.05 -0.21 0.11 0.06 -0.13 0.01 0.06 -0.04 0.13 8 6 0.00 0.00 -0.05 0.03 0.00 0.01 0.03 0.01 0.06 9 6 0.02 0.02 0.03 0.03 -0.02 -0.03 0.01 0.00 0.01 10 6 0.05 -0.04 0.02 0.01 0.02 0.06 0.01 -0.01 -0.01 11 8 0.02 -0.05 0.05 0.01 -0.03 0.01 0.00 -0.01 0.01 12 8 0.03 0.15 -0.08 0.03 0.07 -0.04 0.00 0.02 -0.01 13 6 -0.05 -0.10 0.04 -0.02 -0.06 0.03 -0.01 -0.01 0.00 14 6 -0.08 -0.05 -0.02 -0.06 -0.03 -0.02 -0.01 -0.01 0.00 15 1 0.17 0.10 0.08 0.10 0.05 0.05 0.02 0.01 0.01 16 1 -0.34 0.23 -0.37 -0.20 0.13 -0.22 -0.04 0.03 -0.05 17 1 0.22 0.06 0.06 0.11 0.04 0.02 0.03 0.01 0.01 18 1 0.13 -0.02 0.10 0.07 -0.02 0.05 0.02 0.00 0.01 19 1 0.10 -0.02 0.09 0.06 -0.02 0.06 0.01 0.00 0.01 20 6 -0.01 -0.01 0.05 0.05 0.00 -0.01 0.04 -0.01 -0.06 21 8 -0.02 -0.04 0.04 0.00 0.02 -0.02 0.01 0.05 -0.04 22 8 -0.01 0.08 -0.08 0.06 -0.07 0.04 0.07 -0.10 0.08 23 6 0.03 -0.04 0.03 -0.03 0.06 -0.05 -0.04 0.08 -0.06 24 6 0.05 -0.03 0.00 -0.08 0.03 0.02 -0.10 0.04 0.01 25 1 0.19 0.12 -0.23 -0.24 -0.13 0.28 -0.33 -0.18 0.38 26 1 -0.15 0.02 0.03 0.13 -0.03 -0.01 0.19 -0.04 -0.02 27 1 -0.12 0.05 0.04 0.10 -0.06 -0.02 0.16 -0.09 -0.04 28 1 -0.09 -0.01 0.05 0.08 0.03 -0.07 0.12 0.03 -0.09 29 1 -0.07 0.00 0.05 0.06 0.02 -0.07 0.10 0.02 -0.09 30 1 -0.12 0.11 -0.14 -0.02 -0.02 0.45 -0.27 0.05 -0.35 31 1 -0.10 -0.18 -0.10 0.04 0.00 -0.11 -0.07 -0.15 -0.09 32 1 0.03 -0.08 0.15 -0.01 -0.19 0.13 -0.16 0.00 0.00 33 1 -0.06 -0.02 -0.22 0.08 0.26 0.26 -0.12 -0.22 -0.34 37 38 39 A A A Frequencies -- 895.3655 921.3836 947.3357 Red. masses -- 2.3740 1.5693 3.5416 Frc consts -- 1.1213 0.7849 1.8727 IR Inten -- 1.9779 0.5986 1.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.12 -0.03 -0.06 -0.02 -0.05 -0.19 0.16 2 6 0.06 0.03 -0.07 -0.11 0.00 -0.03 0.04 -0.04 -0.13 3 6 -0.05 0.05 0.04 0.11 0.03 0.02 0.07 -0.01 -0.10 4 6 0.06 -0.11 -0.08 0.03 -0.04 0.04 -0.11 0.26 0.01 5 6 0.00 0.05 0.01 0.00 0.08 -0.02 -0.02 -0.01 0.08 6 1 0.01 -0.03 0.00 -0.01 0.12 -0.03 0.00 -0.05 -0.07 7 1 0.01 0.41 -0.07 -0.01 0.18 -0.05 0.18 -0.03 0.20 8 6 -0.01 0.01 0.05 -0.01 -0.02 0.02 0.08 0.05 -0.02 9 6 0.05 -0.02 -0.05 0.01 -0.03 -0.01 0.08 -0.02 0.00 10 6 0.04 0.02 0.04 0.01 0.03 0.01 -0.04 -0.03 0.01 11 8 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.02 -0.03 0.03 12 8 0.07 0.08 -0.02 0.03 0.00 0.01 -0.06 0.00 -0.04 13 6 -0.03 -0.08 0.04 0.00 -0.01 0.01 -0.01 0.03 -0.03 14 6 -0.08 -0.03 -0.03 -0.02 0.00 -0.01 0.04 0.00 0.03 15 1 0.10 0.07 0.04 -0.01 0.01 -0.01 0.01 -0.02 0.02 16 1 -0.26 0.16 -0.29 -0.03 0.01 -0.03 0.09 -0.04 0.09 17 1 0.12 0.05 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.03 18 1 0.08 -0.03 0.07 0.00 -0.01 0.01 -0.03 0.02 -0.04 19 1 0.08 -0.03 0.07 0.01 -0.01 0.01 -0.04 0.02 -0.04 20 6 -0.03 0.01 -0.02 -0.01 0.02 0.00 -0.02 0.03 0.01 21 8 0.02 0.02 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.02 22 8 -0.03 -0.01 0.03 -0.02 -0.01 0.02 -0.05 0.00 0.02 23 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 24 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.02 25 1 0.02 0.00 -0.01 0.01 0.00 -0.01 0.09 0.04 -0.10 26 1 0.03 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.01 -0.02 27 1 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.01 28 1 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.03 -0.01 0.04 29 1 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.05 -0.01 0.03 30 1 0.14 -0.12 -0.14 0.04 -0.05 0.14 -0.24 0.27 0.06 31 1 0.04 0.30 0.20 -0.56 -0.14 -0.29 0.05 -0.29 -0.27 32 1 -0.12 0.16 -0.37 0.56 0.07 0.32 0.20 0.17 -0.35 33 1 -0.27 -0.11 0.14 -0.04 -0.11 -0.10 -0.19 -0.15 0.30 40 41 42 A A A Frequencies -- 962.5653 991.0198 1025.5211 Red. masses -- 2.0198 4.0035 2.6758 Frc consts -- 1.1026 2.3166 1.6580 IR Inten -- 1.1227 0.9036 0.7328 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.09 0.15 -0.10 0.09 -0.05 0.06 -0.05 2 6 -0.05 -0.02 -0.09 -0.06 0.04 0.02 0.00 0.01 0.02 3 6 0.04 0.03 0.12 0.05 0.03 -0.03 0.00 0.00 0.02 4 6 -0.03 0.00 -0.13 -0.13 -0.17 -0.04 -0.03 -0.08 -0.01 5 6 0.01 -0.12 0.02 0.00 -0.03 0.01 -0.07 0.00 0.01 6 1 0.02 -0.35 0.09 -0.04 0.66 -0.19 -0.05 -0.08 -0.25 7 1 -0.01 -0.28 0.04 0.02 0.05 0.00 0.12 0.04 0.10 8 6 -0.01 0.03 0.04 0.06 0.23 -0.03 0.14 0.02 0.02 9 6 0.00 0.02 -0.05 -0.06 0.20 -0.09 0.14 -0.01 0.02 10 6 -0.01 -0.01 0.02 0.01 -0.07 0.00 0.02 0.00 0.03 11 8 0.00 -0.01 0.01 0.01 -0.08 0.07 0.01 -0.03 0.02 12 8 -0.01 0.00 -0.01 -0.05 0.04 -0.05 -0.03 0.04 -0.05 13 6 0.00 0.01 -0.01 -0.02 0.02 -0.03 -0.12 -0.01 -0.06 14 6 0.01 0.00 0.01 0.03 -0.02 0.03 0.10 -0.01 0.07 15 1 0.01 0.00 0.01 0.07 0.00 0.05 0.04 -0.07 0.05 16 1 0.01 0.00 0.01 0.00 0.01 -0.01 0.18 -0.10 0.20 17 1 0.01 0.00 0.01 0.08 0.00 0.05 0.02 -0.05 0.08 18 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.20 -0.03 -0.12 19 1 0.00 0.01 -0.01 0.00 0.03 -0.02 -0.22 -0.03 -0.10 20 6 0.00 -0.02 -0.01 -0.01 -0.09 -0.02 0.03 0.00 -0.03 21 8 0.00 -0.01 0.01 0.00 -0.06 0.08 0.01 0.03 -0.03 22 8 0.03 0.00 -0.01 0.05 0.03 -0.04 -0.04 -0.04 0.06 23 6 0.01 0.01 -0.01 0.02 0.02 -0.03 -0.13 0.01 0.06 24 6 -0.02 0.00 0.01 -0.03 -0.02 0.03 0.10 0.01 -0.07 25 1 -0.04 -0.02 0.05 -0.01 0.01 0.01 0.19 0.09 -0.21 26 1 0.00 -0.01 0.01 -0.07 -0.01 0.05 0.03 0.04 -0.10 27 1 0.00 -0.01 0.01 -0.06 0.00 0.04 0.04 0.07 -0.06 28 1 0.02 0.00 -0.02 0.00 0.03 -0.03 -0.21 0.03 0.11 29 1 0.03 0.00 -0.02 0.01 0.02 -0.03 -0.24 0.02 0.09 30 1 -0.06 0.01 -0.45 0.13 -0.21 0.25 0.00 -0.08 -0.14 31 1 -0.39 0.13 0.02 -0.03 0.08 -0.03 -0.18 0.29 0.12 32 1 0.34 0.10 0.01 0.00 0.04 0.06 -0.15 -0.22 0.24 33 1 0.09 0.27 0.33 -0.06 -0.27 -0.13 0.01 0.02 -0.16 43 44 45 A A A Frequencies -- 1041.0686 1056.9385 1089.1773 Red. masses -- 2.8310 1.5887 2.6406 Frc consts -- 1.8078 1.0457 1.8457 IR Inten -- 11.6487 23.0322 108.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.04 0.02 0.02 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 4 6 -0.03 -0.01 0.00 -0.05 -0.02 0.03 -0.06 -0.01 0.02 5 6 -0.01 -0.01 0.01 0.16 -0.01 -0.08 0.06 -0.01 -0.06 6 1 -0.01 0.08 -0.04 0.08 0.16 0.55 0.02 0.07 0.22 7 1 0.02 -0.10 0.04 -0.42 -0.13 -0.35 -0.22 -0.07 -0.19 8 6 0.10 0.03 0.02 0.00 -0.01 0.00 0.13 0.02 -0.01 9 6 -0.10 0.00 -0.01 -0.01 0.02 -0.01 0.12 -0.01 0.02 10 6 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.02 -0.01 0.01 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 12 8 -0.02 -0.07 0.04 0.02 0.02 0.00 -0.11 -0.06 -0.02 13 6 0.18 0.05 0.08 -0.05 -0.02 -0.02 0.12 0.06 0.03 14 6 -0.12 0.01 -0.08 0.03 -0.01 0.02 -0.04 0.01 -0.04 15 1 -0.05 0.10 -0.06 0.02 -0.02 0.02 -0.04 0.05 -0.04 16 1 -0.23 0.13 -0.25 0.04 -0.03 0.05 -0.07 0.04 -0.08 17 1 -0.02 0.07 -0.11 0.01 -0.01 0.03 -0.02 0.03 -0.06 18 1 0.29 0.07 0.17 -0.07 -0.02 -0.04 0.16 0.05 0.08 19 1 0.32 0.05 0.14 -0.08 -0.01 -0.03 0.16 0.03 0.06 20 6 0.05 -0.02 -0.03 0.02 0.00 0.00 -0.02 0.01 -0.02 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 22 8 0.02 -0.05 0.05 0.03 -0.02 0.01 -0.13 0.05 0.01 23 6 -0.18 0.04 0.05 -0.07 0.02 0.02 0.13 -0.05 -0.01 24 6 0.11 0.01 -0.07 0.03 0.00 -0.02 -0.04 -0.01 0.04 25 1 0.21 0.10 -0.24 0.06 0.03 -0.07 -0.08 -0.04 0.09 26 1 0.02 0.04 -0.11 0.01 0.01 -0.04 -0.01 -0.02 0.06 27 1 0.04 0.09 -0.07 0.02 0.03 -0.03 -0.03 -0.05 0.04 28 1 -0.28 0.06 0.13 -0.10 0.02 0.04 0.18 -0.06 -0.06 29 1 -0.31 0.03 0.10 -0.10 0.01 0.03 0.17 -0.02 -0.04 30 1 -0.14 0.00 -0.08 -0.26 -0.01 0.16 -0.17 0.00 -0.04 31 1 -0.01 0.03 0.01 0.05 -0.12 -0.04 -0.20 0.42 0.15 32 1 0.00 0.01 -0.01 0.03 0.09 -0.09 -0.16 -0.33 0.33 33 1 0.18 0.04 0.05 -0.30 0.05 0.15 -0.15 -0.03 -0.04 46 47 48 A A A Frequencies -- 1121.7034 1129.5255 1144.6999 Red. masses -- 3.8766 1.6740 1.6678 Frc consts -- 2.8738 1.2583 1.2876 IR Inten -- 72.3477 54.6848 9.1036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.03 -0.10 0.05 -0.01 0.01 0.01 2 6 -0.01 0.01 0.03 0.02 -0.05 -0.02 0.00 0.01 0.00 3 6 0.00 -0.01 -0.02 0.02 0.04 -0.05 0.00 0.01 -0.01 4 6 0.00 -0.05 0.04 0.01 0.11 0.00 0.02 0.01 -0.02 5 6 0.00 0.02 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 6 1 -0.01 0.15 -0.03 0.01 0.03 0.11 -0.02 0.39 -0.11 7 1 0.01 -0.29 0.06 -0.04 -0.02 -0.04 0.03 -0.38 0.10 8 6 0.22 0.02 0.02 -0.06 0.00 -0.01 -0.01 -0.02 0.00 9 6 -0.21 -0.02 -0.04 -0.08 -0.01 -0.02 0.01 -0.02 0.00 10 6 -0.07 -0.02 -0.06 -0.02 0.00 -0.02 -0.01 0.00 0.00 11 8 0.00 0.04 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.01 12 8 0.18 0.07 0.07 0.06 0.02 0.02 -0.01 0.04 -0.04 13 6 -0.10 -0.08 -0.02 -0.04 -0.02 -0.01 0.02 -0.09 0.08 14 6 0.02 0.00 0.02 0.01 0.00 0.01 0.01 0.09 -0.06 15 1 0.01 -0.05 0.02 0.01 -0.02 0.01 -0.24 -0.06 -0.16 16 1 0.05 -0.03 0.04 0.01 -0.01 0.01 0.17 -0.10 0.19 17 1 -0.02 -0.02 0.03 0.00 -0.01 0.01 -0.27 -0.03 -0.10 18 1 -0.08 -0.05 -0.04 -0.04 -0.02 -0.02 0.03 -0.08 0.07 19 1 -0.07 0.00 -0.01 -0.04 0.00 -0.01 0.01 -0.09 0.08 20 6 0.07 -0.02 -0.06 -0.01 0.00 0.01 0.01 0.00 0.00 21 8 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 22 8 -0.18 0.05 0.04 0.05 -0.02 -0.01 0.01 0.03 -0.04 23 6 0.10 -0.07 0.01 -0.03 0.02 0.00 -0.01 -0.07 0.09 24 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.06 -0.07 25 1 -0.05 -0.04 0.05 0.02 0.01 -0.02 -0.15 -0.07 0.18 26 1 0.04 -0.01 0.02 -0.01 0.00 -0.01 0.25 -0.01 -0.07 27 1 0.00 -0.05 0.02 0.00 0.01 0.00 0.23 -0.05 -0.12 28 1 0.09 -0.05 -0.01 -0.03 0.02 0.00 -0.03 -0.06 0.07 29 1 0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.07 0.09 30 1 -0.47 -0.01 -0.24 0.03 0.12 -0.13 0.22 -0.01 -0.06 31 1 0.03 -0.01 -0.02 -0.20 0.61 0.18 -0.01 0.05 0.01 32 1 0.02 0.13 -0.12 -0.14 -0.46 0.43 0.00 0.02 0.00 33 1 0.46 0.19 0.23 0.10 -0.14 -0.02 -0.23 0.00 0.07 49 50 51 A A A Frequencies -- 1147.3499 1150.0924 1190.3876 Red. masses -- 2.1506 1.2918 1.5655 Frc consts -- 1.6680 1.0067 1.3070 IR Inten -- 7.0609 6.6222 15.6663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 -0.03 -0.01 2 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.02 4 6 0.01 0.00 0.00 -0.04 0.00 0.01 0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 6 1 0.00 0.03 -0.01 0.03 -0.51 0.14 0.00 -0.06 0.01 7 1 0.01 -0.03 0.01 -0.04 0.59 -0.15 0.00 -0.07 0.01 8 6 -0.01 -0.01 0.00 0.01 0.04 -0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.01 0.00 10 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 11 8 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 12 8 0.00 -0.06 0.04 0.00 0.02 -0.02 -0.01 0.00 -0.01 13 6 -0.02 0.11 -0.10 0.01 -0.05 0.04 -0.01 0.01 0.02 14 6 -0.01 -0.11 0.07 0.01 0.04 -0.03 0.01 -0.01 -0.01 15 1 0.30 0.08 0.20 -0.12 -0.03 -0.08 -0.04 0.03 -0.03 16 1 -0.21 0.12 -0.24 0.09 -0.05 0.09 -0.01 0.01 0.03 17 1 0.33 0.03 0.11 -0.13 -0.01 -0.05 0.02 -0.01 0.04 18 1 -0.03 0.10 -0.08 0.01 -0.04 0.04 0.03 0.04 -0.04 19 1 -0.01 0.12 -0.10 0.01 -0.04 0.04 -0.03 -0.08 0.01 20 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 21 8 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.05 -0.06 0.01 0.02 -0.02 -0.01 -0.04 -0.03 23 6 -0.01 -0.10 0.13 -0.01 -0.04 0.05 0.05 0.12 0.10 24 6 -0.02 0.09 -0.10 -0.01 0.04 -0.04 -0.04 -0.08 -0.07 25 1 -0.23 -0.11 0.27 -0.09 -0.04 0.11 0.08 0.16 0.13 26 1 0.36 -0.01 -0.09 0.15 0.00 -0.04 -0.19 -0.06 0.33 27 1 0.34 -0.08 -0.18 0.14 -0.03 -0.07 0.24 0.21 -0.20 28 1 -0.03 -0.09 0.10 -0.01 -0.04 0.05 -0.27 0.24 -0.34 29 1 0.00 -0.11 0.13 0.00 -0.04 0.05 0.22 -0.45 0.17 30 1 0.01 0.00 0.00 -0.24 0.01 0.15 -0.10 -0.01 -0.13 31 1 0.00 0.01 0.00 0.01 -0.05 0.00 0.01 0.01 -0.01 32 1 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.01 0.03 -0.01 33 1 -0.03 -0.01 0.01 0.27 -0.04 -0.14 0.09 0.05 0.10 52 53 54 A A A Frequencies -- 1191.0614 1195.2584 1240.1605 Red. masses -- 1.5432 2.1277 1.5310 Frc consts -- 1.2898 1.7909 1.3873 IR Inten -- 5.8960 26.8650 30.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.12 0.04 0.14 0.00 -0.03 2 6 0.00 0.00 -0.01 0.02 -0.04 -0.05 -0.02 -0.03 0.01 3 6 0.00 0.00 0.01 -0.02 -0.01 0.06 -0.02 0.04 -0.01 4 6 -0.01 0.01 -0.01 -0.06 0.08 -0.11 0.09 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.09 0.03 -0.06 0.00 -0.01 6 1 0.00 0.02 -0.01 -0.01 0.25 -0.04 -0.03 -0.13 -0.14 7 1 0.00 0.03 -0.01 -0.02 0.28 -0.06 0.08 0.08 0.04 8 6 0.00 0.00 0.00 0.03 -0.04 0.02 -0.02 -0.04 0.02 9 6 0.00 -0.01 0.00 -0.03 -0.05 0.01 -0.03 0.05 0.00 10 6 -0.01 -0.01 -0.01 -0.09 -0.02 -0.03 0.02 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 12 8 -0.02 0.03 0.04 0.07 0.00 0.03 -0.01 0.00 -0.01 13 6 0.08 -0.09 -0.12 -0.04 0.01 0.02 0.00 0.00 0.00 14 6 -0.05 0.06 0.08 0.01 -0.02 -0.01 0.00 0.00 0.00 15 1 0.26 -0.22 0.18 -0.04 0.04 -0.03 -0.01 0.00 0.00 16 1 0.11 -0.12 -0.16 -0.03 0.03 0.02 0.00 0.00 0.01 17 1 -0.18 0.10 -0.34 0.06 -0.02 0.09 0.00 0.00 0.00 18 1 -0.27 -0.35 0.28 0.09 0.09 -0.06 0.00 0.00 0.00 19 1 0.16 0.50 -0.07 0.00 -0.08 0.03 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.08 -0.01 -0.02 0.06 -0.01 -0.02 21 8 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.01 -0.01 22 8 -0.01 -0.01 0.00 -0.07 -0.01 0.02 -0.04 0.00 0.02 23 6 0.01 0.02 0.02 0.04 0.03 0.03 0.01 0.00 0.00 24 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 25 1 0.02 0.03 0.02 0.04 0.05 0.03 0.00 0.00 0.00 26 1 -0.04 -0.01 0.07 -0.08 -0.02 0.12 -0.01 0.00 0.01 27 1 0.04 0.04 -0.04 0.06 0.06 -0.05 0.00 0.00 0.00 28 1 -0.05 0.05 -0.07 -0.11 0.09 -0.11 -0.03 0.01 0.00 29 1 0.03 -0.08 0.03 0.02 -0.12 0.06 -0.04 0.01 0.01 30 1 0.05 0.00 0.06 0.34 0.03 0.49 -0.54 0.05 0.04 31 1 0.00 -0.01 0.00 -0.04 -0.07 0.03 0.04 0.05 0.01 32 1 0.00 -0.01 0.00 0.03 -0.09 0.02 0.01 -0.07 0.10 33 1 -0.05 -0.02 -0.04 -0.25 -0.19 -0.40 -0.74 -0.05 0.19 55 56 57 A A A Frequencies -- 1274.4314 1276.0754 1290.6938 Red. masses -- 1.5793 1.6697 1.3566 Frc consts -- 1.5113 1.6019 1.3316 IR Inten -- 17.7920 73.7222 7.2284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.12 0.06 -0.01 0.02 -0.02 -0.02 -0.05 2 6 0.02 0.01 -0.03 -0.01 0.06 -0.01 0.02 0.03 -0.07 3 6 0.00 -0.04 0.02 0.02 0.00 -0.01 -0.03 0.07 0.05 4 6 0.07 0.02 0.08 -0.08 -0.02 0.13 0.01 0.00 0.02 5 6 -0.03 -0.07 -0.06 -0.01 0.02 -0.05 0.01 -0.10 0.04 6 1 -0.06 0.27 -0.13 0.00 -0.29 0.07 -0.02 0.41 -0.09 7 1 -0.06 0.04 -0.11 -0.06 0.06 -0.09 -0.01 0.41 -0.08 8 6 0.00 -0.02 0.01 -0.03 0.02 -0.03 0.02 0.00 0.00 9 6 -0.03 0.00 -0.02 0.04 0.01 0.01 -0.01 -0.01 0.00 10 6 0.06 0.02 0.02 -0.10 -0.03 -0.03 0.01 0.00 0.00 11 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 -0.01 0.04 0.00 0.02 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 18 1 -0.04 -0.02 -0.01 0.08 0.04 0.02 -0.01 0.00 0.00 19 1 -0.06 -0.02 -0.02 0.09 0.04 0.03 -0.02 -0.01 -0.01 20 6 -0.02 0.01 0.01 0.07 -0.01 -0.01 -0.03 0.01 0.01 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 -0.01 23 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 0.02 -0.01 0.00 -0.06 0.02 0.00 0.02 -0.01 0.00 29 1 0.03 -0.01 -0.01 -0.08 0.02 0.02 0.03 -0.01 -0.01 30 1 -0.36 0.07 -0.44 0.47 -0.04 -0.64 -0.01 0.01 -0.22 31 1 0.02 -0.11 -0.01 0.09 -0.19 -0.09 0.13 -0.37 -0.13 32 1 0.04 0.05 -0.07 -0.06 -0.02 0.07 -0.11 -0.30 0.31 33 1 0.08 -0.32 -0.60 -0.30 -0.12 -0.04 0.05 0.23 0.37 58 59 60 A A A Frequencies -- 1305.2348 1305.7843 1317.3413 Red. masses -- 1.1057 1.1049 4.4620 Frc consts -- 1.1099 1.1099 4.5622 IR Inten -- 0.9646 0.3755 763.2441 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 -0.03 -0.06 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.12 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.04 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.07 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 12 8 -0.01 0.00 0.00 0.02 -0.02 -0.02 -0.11 0.00 -0.06 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.06 0.02 0.02 14 6 0.01 -0.01 -0.01 -0.04 0.04 0.06 -0.01 -0.01 0.00 15 1 -0.04 0.03 -0.03 0.16 -0.12 0.13 0.00 0.03 0.00 16 1 -0.01 0.01 0.02 0.05 -0.05 -0.07 -0.01 0.00 -0.02 17 1 0.03 -0.02 0.04 -0.11 0.07 -0.20 0.02 0.01 -0.03 18 1 -0.14 -0.05 -0.05 0.57 0.19 0.22 -0.24 -0.10 -0.08 19 1 0.12 0.04 0.05 -0.56 -0.20 -0.22 -0.23 -0.09 -0.08 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.06 -0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 22 8 0.01 0.02 0.02 0.00 0.01 0.01 -0.14 -0.01 0.07 23 6 0.00 0.01 0.01 0.00 0.00 0.00 0.07 -0.02 -0.02 24 6 -0.03 -0.06 -0.05 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 25 1 0.03 0.07 0.06 0.01 0.02 0.01 -0.02 0.00 0.03 26 1 -0.12 -0.05 0.20 -0.03 -0.01 0.05 0.02 0.00 0.04 27 1 0.15 0.12 -0.14 0.03 0.03 -0.03 0.00 -0.04 0.00 28 1 0.61 -0.16 -0.15 0.14 -0.03 -0.04 -0.33 0.11 0.06 29 1 -0.59 0.16 0.15 -0.14 0.04 0.03 -0.30 0.08 0.06 30 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.39 0.00 -0.02 31 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.08 -0.05 32 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.10 0.07 33 1 0.01 0.00 0.00 0.00 0.00 0.00 0.36 0.03 0.04 61 62 63 A A A Frequencies -- 1332.6758 1353.6362 1415.2223 Red. masses -- 1.8979 2.2079 1.3691 Frc consts -- 1.9860 2.3836 1.6156 IR Inten -- 73.7169 38.8569 3.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.07 0.06 0.00 0.04 0.00 0.00 0.00 2 6 -0.05 -0.02 0.10 0.03 0.02 -0.07 0.00 0.00 0.00 3 6 0.06 -0.06 -0.08 -0.03 0.05 0.05 0.00 0.00 0.00 4 6 -0.07 0.05 0.05 -0.06 -0.02 -0.02 -0.01 0.01 0.00 5 6 0.01 -0.08 0.02 -0.01 0.09 -0.03 0.00 0.00 0.00 6 1 -0.01 0.14 -0.02 0.02 -0.37 0.09 0.00 0.00 0.01 7 1 -0.02 0.45 -0.11 0.01 -0.29 0.07 0.01 0.00 0.00 8 6 0.07 -0.04 0.01 0.15 -0.03 0.02 -0.01 -0.02 0.01 9 6 -0.08 -0.05 0.01 -0.14 -0.06 0.00 -0.03 0.01 -0.01 10 6 0.08 0.02 0.03 0.11 0.03 0.03 0.07 0.03 0.02 11 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 12 8 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.02 0.00 13 6 0.02 0.01 0.01 0.04 0.01 0.02 -0.09 -0.01 -0.05 14 6 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.04 15 1 -0.01 0.02 0.00 -0.02 0.03 0.00 0.21 -0.10 0.05 16 1 -0.02 0.01 -0.02 -0.04 0.03 -0.04 0.17 -0.16 0.24 17 1 0.00 0.00 -0.02 0.00 0.00 -0.04 0.11 0.02 0.22 18 1 -0.13 -0.05 -0.04 -0.20 -0.08 -0.07 0.37 0.12 0.23 19 1 -0.11 -0.04 -0.04 -0.21 -0.07 -0.07 0.43 0.06 0.14 20 6 -0.05 0.01 0.01 -0.11 0.01 0.01 0.04 -0.02 0.00 21 8 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 22 8 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.02 0.01 -0.01 23 6 -0.01 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 0.03 24 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 25 1 0.01 0.01 -0.01 0.04 0.02 -0.04 0.11 0.09 -0.17 26 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.08 -0.03 -0.14 27 1 0.00 0.02 0.00 0.02 0.04 -0.01 0.13 0.08 -0.04 28 1 0.10 -0.03 -0.02 0.20 -0.06 -0.04 0.29 -0.09 -0.13 29 1 0.07 -0.02 -0.02 0.21 -0.05 -0.04 0.33 -0.02 -0.08 30 1 0.31 0.04 -0.23 0.30 -0.06 0.08 0.05 0.00 0.00 31 1 -0.13 0.41 0.10 0.12 -0.31 -0.09 0.00 0.00 0.00 32 1 0.09 0.33 -0.29 -0.08 -0.24 0.22 0.00 -0.01 0.00 33 1 -0.22 0.11 0.17 -0.28 -0.15 -0.09 0.03 0.00 0.00 64 65 66 A A A Frequencies -- 1417.3720 1448.6670 1450.4674 Red. masses -- 1.4426 1.4048 1.3778 Frc consts -- 1.7075 1.7369 1.7079 IR Inten -- 13.9608 10.9700 6.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.01 0.01 -0.02 0.01 0.00 0.01 0.01 0.00 9 6 -0.04 -0.03 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 10 6 0.06 0.02 0.01 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 13 6 -0.06 -0.01 -0.03 0.08 0.00 0.05 0.03 0.00 0.02 14 6 -0.02 0.03 -0.03 -0.11 0.01 -0.07 -0.05 0.01 -0.04 15 1 0.18 -0.08 0.04 0.41 0.01 0.13 0.22 0.01 0.07 16 1 0.13 -0.13 0.18 0.19 -0.29 0.31 0.09 -0.13 0.17 17 1 0.09 0.01 0.18 0.34 0.11 0.26 0.16 0.05 0.13 18 1 0.23 0.08 0.15 -0.24 -0.10 -0.15 -0.10 -0.04 -0.05 19 1 0.28 0.04 0.09 -0.30 -0.05 -0.09 -0.12 -0.02 -0.03 20 6 -0.08 0.02 0.01 0.02 -0.01 0.00 -0.04 0.01 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 23 6 0.09 0.00 -0.04 -0.04 0.00 0.02 0.07 0.00 -0.04 24 6 0.03 0.03 -0.05 0.05 0.01 -0.03 -0.11 -0.01 0.07 25 1 -0.17 -0.15 0.26 -0.08 -0.12 0.15 0.18 0.24 -0.37 26 1 -0.13 0.04 0.23 -0.18 0.05 0.10 0.37 -0.11 -0.22 27 1 -0.22 -0.13 0.07 -0.19 -0.02 0.05 0.43 0.02 -0.11 28 1 -0.38 0.11 0.17 0.13 -0.05 -0.06 -0.24 0.09 0.09 29 1 -0.43 0.03 0.11 0.16 -0.01 -0.03 -0.28 0.03 0.05 30 1 0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 31 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 32 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 67 68 69 A A A Frequencies -- 1514.2731 1516.8751 1525.4156 Red. masses -- 1.0410 1.0403 1.0514 Frc consts -- 1.4064 1.4103 1.4415 IR Inten -- 6.9264 2.3644 1.8229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.03 14 6 0.01 -0.02 -0.03 -0.02 0.01 0.02 -0.01 -0.04 0.02 15 1 0.30 0.20 0.11 -0.27 -0.12 -0.09 -0.05 0.54 0.02 16 1 -0.24 0.27 0.39 0.23 -0.26 -0.32 0.09 -0.12 0.22 17 1 -0.32 -0.14 -0.05 0.32 0.15 0.01 0.18 0.17 -0.45 18 1 0.00 -0.02 0.03 -0.02 0.00 0.02 -0.09 -0.12 0.35 19 1 -0.01 0.01 -0.02 0.02 -0.06 0.02 0.12 -0.36 0.02 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 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 24 6 -0.01 -0.03 -0.02 -0.01 -0.02 -0.03 0.00 0.01 0.00 25 1 0.16 0.33 0.31 0.19 0.38 0.30 -0.01 -0.03 -0.07 26 1 0.30 -0.09 -0.02 0.37 -0.12 0.05 -0.01 0.00 0.10 27 1 -0.30 0.17 0.05 -0.32 0.10 0.06 0.03 -0.12 0.01 28 1 0.00 -0.02 0.04 -0.02 -0.01 -0.03 -0.04 0.02 -0.13 29 1 0.01 0.00 -0.02 0.02 0.07 -0.03 0.02 0.13 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1526.1811 1527.4796 1543.7327 Red. masses -- 1.0504 1.1082 1.0860 Frc consts -- 1.4415 1.5234 1.5249 IR Inten -- 0.5347 0.5463 8.5555 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.05 -0.02 -0.08 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.11 0.16 0.67 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.65 0.10 0.27 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 -0.05 0.12 -0.01 0.00 0.03 0.00 -0.03 0.20 0.00 16 1 0.07 -0.08 0.01 0.01 -0.01 0.01 0.04 -0.06 0.08 17 1 0.11 0.07 -0.11 0.01 0.01 -0.03 0.07 0.07 -0.18 18 1 -0.01 -0.02 0.07 0.00 0.00 0.01 0.18 0.14 -0.33 19 1 0.03 -0.07 0.01 0.00 -0.01 0.00 -0.05 0.39 0.02 20 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.02 -0.04 0.04 24 6 0.01 -0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 25 1 -0.10 -0.11 0.22 0.00 0.00 0.00 -0.06 -0.07 0.12 26 1 -0.18 0.07 -0.49 0.00 0.00 0.00 -0.10 0.04 -0.26 27 1 0.00 0.53 -0.09 0.00 0.00 0.00 0.02 0.27 -0.05 28 1 0.08 -0.04 0.37 0.00 0.00 0.01 -0.19 0.06 -0.40 29 1 -0.08 -0.36 0.09 0.00 -0.01 0.00 0.00 0.44 -0.06 30 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1545.9403 1645.9123 1684.5103 Red. masses -- 1.0823 5.6881 9.4606 Frc consts -- 1.5240 9.0789 15.8168 IR Inten -- 0.9566 27.8256 63.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 -0.01 0.02 0.07 -0.01 2 6 0.00 0.00 0.00 -0.01 0.40 -0.13 0.00 -0.20 0.08 3 6 0.00 0.00 0.00 0.04 -0.42 0.07 -0.03 0.21 -0.03 4 6 0.00 0.00 0.00 0.03 0.03 -0.03 0.03 -0.06 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 -0.01 0.03 -0.01 -0.06 -0.01 0.01 0.07 7 1 -0.01 0.00 0.00 -0.06 -0.01 -0.04 0.07 0.01 0.02 8 6 0.00 -0.01 0.00 -0.05 0.15 -0.04 -0.10 0.53 -0.13 9 6 0.00 0.01 0.00 -0.04 -0.16 0.03 -0.02 -0.54 0.12 10 6 0.01 0.01 0.00 0.03 0.00 0.02 0.07 -0.03 0.08 11 8 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.09 -0.06 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 -0.05 0.03 -0.01 0.00 0.00 -0.02 -0.01 -0.01 14 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.30 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.07 -0.09 0.11 0.00 0.00 0.01 0.01 0.00 0.01 17 1 0.12 0.11 -0.26 0.00 0.00 -0.01 -0.01 0.00 -0.01 18 1 0.20 0.15 -0.35 0.03 0.01 -0.01 0.06 0.02 -0.01 19 1 -0.04 0.42 0.02 0.02 0.03 0.01 0.05 0.06 0.02 20 6 0.01 -0.01 0.00 0.03 -0.01 -0.01 0.09 0.02 -0.08 21 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.07 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 6 -0.01 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 24 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.06 0.07 -0.10 0.00 0.00 0.00 0.01 0.00 -0.01 26 1 0.10 -0.04 0.24 0.00 0.00 0.01 -0.01 0.00 0.01 27 1 -0.02 -0.25 0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 28 1 0.16 -0.05 0.32 0.03 -0.01 0.01 0.06 -0.01 0.02 29 1 0.00 -0.35 0.05 0.02 -0.02 0.00 0.06 -0.06 -0.01 30 1 0.01 0.00 0.00 -0.23 0.05 0.23 -0.22 -0.04 -0.10 31 1 0.00 0.00 0.00 -0.19 0.09 0.36 0.10 -0.06 -0.18 32 1 0.00 0.00 0.00 -0.19 0.06 0.36 0.09 -0.01 -0.19 33 1 0.01 0.00 0.00 -0.22 0.04 0.24 -0.21 -0.03 -0.10 76 77 78 A A A Frequencies -- 1779.0497 1787.6870 3061.4125 Red. masses -- 12.5220 12.3877 1.0353 Frc consts -- 23.3507 23.3252 5.7169 IR Inten -- 424.7780 39.2873 22.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.06 -0.15 0.05 0.00 0.00 0.00 9 6 -0.03 -0.09 0.03 0.03 0.13 -0.03 0.00 0.00 0.00 10 6 -0.06 0.59 -0.39 0.02 -0.32 0.20 0.00 0.00 0.00 11 8 0.05 -0.37 0.25 -0.02 0.19 -0.13 0.00 0.00 0.00 12 8 0.03 -0.03 0.04 -0.01 0.02 -0.02 0.00 0.00 0.00 13 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 -0.02 15 1 0.03 -0.01 0.02 -0.01 0.01 -0.01 -0.14 -0.01 0.34 16 1 -0.04 0.02 -0.03 0.02 -0.01 0.03 0.30 0.27 -0.01 17 1 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.14 -0.35 -0.09 18 1 -0.13 -0.02 -0.02 0.08 0.01 0.01 0.00 -0.01 0.00 19 1 -0.09 -0.06 -0.07 0.05 0.03 0.04 -0.01 0.00 0.01 20 6 0.02 0.29 -0.27 0.01 0.52 -0.47 0.00 0.00 0.00 21 8 -0.01 -0.18 0.17 -0.02 -0.32 0.30 0.00 0.00 0.00 22 8 -0.02 -0.02 0.02 -0.02 -0.03 0.04 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.02 25 1 0.02 0.01 -0.02 0.04 0.02 -0.04 0.36 -0.25 0.09 26 1 -0.01 0.00 0.01 -0.02 0.00 0.03 0.10 0.41 0.03 27 1 -0.02 0.00 0.01 -0.02 -0.01 0.02 -0.13 -0.08 -0.38 28 1 0.07 0.00 0.00 0.14 0.00 -0.01 0.00 0.01 0.00 29 1 0.05 -0.03 -0.03 0.10 -0.06 -0.05 -0.01 0.00 -0.02 30 1 -0.02 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 33 1 0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3061.5514 3072.1372 3072.4894 Red. masses -- 1.0353 1.0585 1.0582 Frc consts -- 5.7175 5.8859 5.8859 IR Inten -- 8.9240 16.3379 17.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 14 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.15 0.01 -0.38 0.00 0.00 0.00 0.02 0.00 -0.06 16 1 -0.33 -0.31 0.01 0.00 0.00 0.00 0.05 0.05 0.00 17 1 -0.16 0.38 0.10 0.00 0.00 0.00 -0.02 0.04 0.01 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.26 -0.57 -0.16 19 1 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.26 -0.01 0.70 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 6 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 24 6 -0.03 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 25 1 0.33 -0.23 0.08 0.06 -0.04 0.02 0.00 0.00 0.00 26 1 0.09 0.37 0.03 -0.01 -0.04 -0.01 0.00 0.00 0.00 27 1 -0.12 -0.07 -0.34 0.02 0.02 0.06 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.18 0.60 0.06 -0.01 -0.02 0.00 29 1 0.00 0.00 -0.01 -0.21 -0.16 -0.72 0.00 0.00 0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3076.0485 3110.9117 3110.9872 Red. masses -- 1.0582 1.1075 1.1077 Frc consts -- 5.8992 6.3152 6.3161 IR Inten -- 40.4458 2.3112 8.2032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.61 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.37 0.15 0.68 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.03 -0.04 -0.04 0.03 -0.03 -0.04 14 6 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.02 0.02 15 1 0.00 0.00 0.00 0.08 0.01 -0.20 0.07 0.01 -0.18 16 1 0.00 0.00 0.00 -0.04 -0.03 0.01 -0.02 -0.02 0.01 17 1 0.00 0.00 0.00 0.09 -0.21 -0.06 0.08 -0.19 -0.05 18 1 0.01 -0.02 0.00 -0.20 0.44 0.11 -0.18 0.40 0.10 19 1 -0.01 0.00 0.02 -0.14 -0.02 0.41 -0.13 -0.02 0.38 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 6 0.00 0.00 0.00 0.02 0.04 0.03 -0.02 -0.05 -0.04 24 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.02 25 1 0.00 0.00 0.00 -0.03 0.02 -0.01 0.03 -0.01 0.01 26 1 0.00 0.00 0.00 0.05 0.21 0.01 -0.06 -0.23 -0.02 27 1 0.00 0.00 0.00 0.06 0.03 0.18 -0.07 -0.04 -0.20 28 1 0.00 0.00 0.00 -0.13 -0.45 -0.03 0.14 0.49 0.03 29 1 0.00 0.00 -0.01 -0.10 -0.07 -0.36 0.11 0.07 0.40 30 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3132.1784 3132.4172 3133.5376 Red. masses -- 1.1018 1.1019 1.1086 Frc consts -- 6.3687 6.3702 6.4134 IR Inten -- 39.9488 20.3362 33.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.04 6 1 0.01 0.00 0.00 0.06 0.00 0.01 0.78 0.06 0.07 7 1 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.27 -0.11 -0.53 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.02 -0.02 -0.03 0.01 0.00 0.00 0.00 15 1 0.12 0.00 -0.32 0.05 0.00 -0.13 -0.01 0.00 0.02 16 1 0.54 0.49 -0.01 0.20 0.18 0.00 -0.02 -0.02 0.00 17 1 -0.18 0.40 0.11 -0.06 0.13 0.04 0.01 -0.01 0.00 18 1 -0.06 0.12 0.03 -0.02 0.04 0.01 0.00 0.00 0.00 19 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.02 -0.02 0.01 -0.05 0.06 -0.04 0.00 0.00 0.00 25 1 -0.22 0.15 -0.05 0.60 -0.41 0.14 -0.04 0.03 -0.01 26 1 0.05 0.17 0.02 -0.12 -0.41 -0.04 0.01 0.03 0.00 27 1 -0.03 -0.03 -0.10 0.10 0.08 0.34 -0.01 0.00 -0.02 28 1 0.01 0.05 0.00 -0.04 -0.12 -0.01 0.00 0.01 0.00 29 1 0.00 0.00 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 88 89 90 A A A Frequencies -- 3140.9337 3141.5824 3157.3265 Red. masses -- 1.1051 1.1051 1.0891 Frc consts -- 6.4232 6.4262 6.3968 IR Inten -- 60.3823 16.7612 19.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 14 6 -0.02 0.01 0.03 0.04 -0.03 -0.06 0.00 0.00 0.00 15 1 0.12 0.02 -0.30 -0.22 -0.03 0.57 0.00 0.00 0.00 16 1 0.04 0.04 0.00 -0.04 -0.05 -0.01 0.00 0.00 0.00 17 1 0.09 -0.22 -0.05 -0.19 0.47 0.11 0.00 0.00 0.00 18 1 0.06 -0.12 -0.03 -0.11 0.24 0.06 0.00 0.00 0.00 19 1 0.04 0.00 -0.13 -0.08 -0.01 0.25 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 6 0.01 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 24 6 0.03 0.05 0.05 0.01 0.03 0.02 0.00 0.00 0.00 25 1 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 -0.13 -0.50 -0.03 -0.07 -0.27 -0.02 0.00 0.00 0.00 27 1 -0.18 -0.11 -0.57 -0.09 -0.05 -0.28 0.00 0.00 0.00 28 1 -0.08 -0.27 -0.01 -0.04 -0.14 -0.01 0.00 0.00 0.00 29 1 -0.07 -0.05 -0.25 -0.03 -0.02 -0.12 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.08 0.99 0.03 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 91 92 93 A A A Frequencies -- 3166.6936 3227.8443 3252.3704 Red. masses -- 1.0891 1.0865 1.1070 Frc consts -- 6.4348 6.6696 6.8992 IR Inten -- 9.8150 4.2493 11.9256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.02 0.05 0.03 3 6 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.02 -0.04 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.00 31 1 0.00 0.00 -0.01 0.18 0.28 -0.53 0.22 0.35 -0.65 32 1 -0.02 0.05 0.03 -0.28 0.59 0.42 0.23 -0.47 -0.33 33 1 0.18 -0.85 0.49 -0.01 0.04 -0.03 0.00 -0.03 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 236.10486 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2991.619587 4579.083355 6431.603198 X 0.999989 0.003876 0.002743 Y -0.003952 0.999587 0.028449 Z -0.002632 -0.028460 0.999591 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02895 0.01892 0.01347 Rotational constants (GHZ): 0.60327 0.39413 0.28061 Zero-point vibrational energy 714823.0 (Joules/Mol) 170.84680 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.31 50.15 77.48 88.60 106.35 (Kelvin) 109.56 134.16 149.39 233.85 267.95 300.14 342.70 384.73 395.86 424.81 474.86 538.73 557.04 592.68 643.97 735.20 767.05 862.93 932.10 1041.51 1092.32 1101.40 1145.19 1150.69 1174.93 1177.65 1212.15 1239.21 1269.40 1280.73 1286.42 1288.23 1325.66 1363.00 1384.92 1425.85 1475.49 1497.86 1520.70 1567.08 1613.88 1625.13 1646.97 1650.78 1654.72 1712.70 1713.67 1719.71 1784.31 1833.62 1835.99 1857.02 1877.94 1878.73 1895.36 1917.42 1947.58 2036.19 2039.28 2084.31 2086.90 2178.70 2182.44 2194.73 2195.83 2197.70 2221.08 2224.26 2368.10 2423.63 2559.65 2572.08 4404.68 4404.88 4420.11 4420.62 4425.74 4475.90 4476.01 4506.50 4506.84 4508.46 4519.10 4520.03 4542.68 4556.16 4644.14 4679.43 Zero-point correction= 0.272262 (Hartree/Particle) Thermal correction to Energy= 0.289039 Thermal correction to Enthalpy= 0.289983 Thermal correction to Gibbs Free Energy= 0.224813 Sum of electronic and zero-point Energies= -805.598617 Sum of electronic and thermal Energies= -805.581840 Sum of electronic and thermal Enthalpies= -805.580896 Sum of electronic and thermal Free Energies= -805.646065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.375 61.193 137.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.279 Rotational 0.889 2.981 32.844 Vibrational 179.597 55.231 62.039 Vibration 1 0.593 1.987 8.022 Vibration 2 0.594 1.983 5.532 Vibration 3 0.596 1.976 4.671 Vibration 4 0.597 1.973 4.406 Vibration 5 0.599 1.966 4.046 Vibration 6 0.599 1.965 3.988 Vibration 7 0.602 1.954 3.591 Vibration 8 0.605 1.946 3.381 Vibration 9 0.623 1.888 2.520 Vibration 10 0.632 1.859 2.265 Vibration 11 0.642 1.828 2.056 Vibration 12 0.656 1.782 1.816 Vibration 13 0.673 1.733 1.613 Vibration 14 0.677 1.719 1.564 Vibration 15 0.689 1.683 1.444 Vibration 16 0.713 1.615 1.260 Vibration 17 0.746 1.525 1.062 Vibration 18 0.756 1.498 1.011 Vibration 19 0.776 1.444 0.920 Vibration 20 0.807 1.366 0.803 Vibration 21 0.866 1.226 0.631 Vibration 22 0.888 1.177 0.580 Vibration 23 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.391983-103 -103.406733 -238.102802 Total V=0 0.667865D+22 21.824689 50.253203 Vib (Bot) 0.818099-118 -118.087194 -271.905813 Vib (Bot) 1 0.208389D+02 1.318874 3.036819 Vib (Bot) 2 0.593763D+01 0.773613 1.781309 Vib (Bot) 3 0.383746D+01 0.584044 1.344811 Vib (Bot) 4 0.335292D+01 0.525423 1.209830 Vib (Bot) 5 0.278874D+01 0.445409 1.025591 Vib (Bot) 6 0.270611D+01 0.432346 0.995514 Vib (Bot) 7 0.220368D+01 0.343148 0.790128 Vib (Bot) 8 0.197500D+01 0.295567 0.680568 Vib (Bot) 9 0.124283D+01 0.094413 0.217394 Vib (Bot) 10 0.107614D+01 0.031869 0.073382 Vib (Bot) 11 0.952616D+00 -0.021082 -0.048543 Vib (Bot) 12 0.823900D+00 -0.084126 -0.193707 Vib (Bot) 13 0.723700D+00 -0.140441 -0.323378 Vib (Bot) 14 0.700572D+00 -0.154547 -0.355858 Vib (Bot) 15 0.645817D+00 -0.189891 -0.437240 Vib (Bot) 16 0.566114D+00 -0.247096 -0.568960 Vib (Bot) 17 0.484745D+00 -0.314486 -0.724131 Vib (Bot) 18 0.464645D+00 -0.332879 -0.766481 Vib (Bot) 19 0.428874D+00 -0.367671 -0.846593 Vib (Bot) 20 0.383895D+00 -0.415787 -0.957385 Vib (Bot) 21 0.318485D+00 -0.496911 -1.144180 Vib (Bot) 22 0.299108D+00 -0.524172 -1.206951 Vib (Bot) 23 0.249022D+00 -0.603763 -1.390215 Vib (V=0) 0.139389D+08 7.144228 16.450192 Vib (V=0) 1 0.213449D+02 1.329293 3.060811 Vib (V=0) 2 0.645864D+01 0.810141 1.865419 Vib (V=0) 3 0.436990D+01 0.640471 1.474740 Vib (V=0) 4 0.388999D+01 0.589949 1.358407 Vib (V=0) 5 0.333321D+01 0.522863 1.203936 Vib (V=0) 6 0.325192D+01 0.512140 1.179245 Vib (V=0) 7 0.275969D+01 0.440860 1.015118 Vib (V=0) 8 0.253731D+01 0.404373 0.931103 Vib (V=0) 9 0.183964D+01 0.264733 0.609570 Vib (V=0) 10 0.168663D+01 0.227019 0.522730 Vib (V=0) 11 0.157586D+01 0.197518 0.454802 Vib (V=0) 12 0.146375D+01 0.165466 0.381000 Vib (V=0) 13 0.137963D+01 0.139761 0.321812 Vib (V=0) 14 0.136070D+01 0.133762 0.307998 Vib (V=0) 15 0.131675D+01 0.119503 0.275166 Vib (V=0) 16 0.125530D+01 0.098749 0.227378 Vib (V=0) 17 0.119640D+01 0.077878 0.179320 Vib (V=0) 18 0.118257D+01 0.072825 0.167686 Vib (V=0) 19 0.115874D+01 0.063984 0.147329 Vib (V=0) 20 0.113038D+01 0.053223 0.122552 Vib (V=0) 21 0.109282D+01 0.038548 0.088759 Vib (V=0) 22 0.108264D+01 0.034483 0.079399 Vib (V=0) 23 0.105858D+01 0.024724 0.056929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.142598D+09 8.154113 18.775538 Rotational 0.336007D+07 6.526348 15.027473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002607 -0.000002413 -0.000009444 2 6 0.000000790 -0.000005450 0.000010092 3 6 -0.000004629 0.000001963 -0.000001980 4 6 -0.000005721 -0.000002287 -0.000000940 5 6 -0.000002613 0.000001375 0.000001024 6 1 -0.000002777 -0.000000206 0.000000522 7 1 -0.000001789 0.000000287 -0.000000177 8 6 0.000001184 0.000000452 0.000004073 9 6 -0.000001837 0.000004720 0.000000441 10 6 -0.000001113 -0.000005215 0.000001385 11 8 0.000000917 -0.000000946 0.000000270 12 8 0.000001990 0.000001658 -0.000002841 13 6 -0.000000196 -0.000002670 0.000001154 14 6 0.000002540 -0.000000139 -0.000000651 15 1 0.000001967 -0.000001045 -0.000000868 16 1 0.000002604 -0.000001333 -0.000001364 17 1 0.000002370 -0.000000965 -0.000000582 18 1 0.000000744 -0.000001936 -0.000001702 19 1 0.000001813 -0.000001379 -0.000000832 20 6 0.000000077 0.000001272 0.000004808 21 8 -0.000001156 0.000001926 -0.000000343 22 8 0.000001513 -0.000000179 -0.000004068 23 6 -0.000002282 0.000003143 0.000000666 24 6 0.000002960 0.000001500 -0.000000176 25 1 0.000002023 0.000001668 0.000000345 26 1 0.000001681 0.000001508 0.000000136 27 1 0.000001797 0.000001678 0.000000246 28 1 0.000001818 0.000002170 -0.000000070 29 1 0.000003101 0.000000991 -0.000000102 30 1 -0.000003248 0.000002535 0.000000793 31 1 -0.000001588 -0.000001348 0.000000581 32 1 -0.000002957 0.000000102 -0.000001545 33 1 -0.000002592 -0.000001435 0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010092 RMS 0.000002505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005771 RMS 0.000001037 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 --- 0.00029 0.00211 0.00259 0.00272 0.00342 Eigenvalues --- 0.00485 0.00860 0.01023 0.01137 0.01277 Eigenvalues --- 0.01854 0.01899 0.02166 0.02563 0.02989 Eigenvalues --- 0.03628 0.03939 0.04205 0.04506 0.04531 Eigenvalues --- 0.04675 0.04679 0.04695 0.04828 0.04856 Eigenvalues --- 0.05460 0.06148 0.06172 0.06287 0.06318 Eigenvalues --- 0.06539 0.06888 0.08963 0.09391 0.09683 Eigenvalues --- 0.09712 0.09760 0.09972 0.11779 0.12081 Eigenvalues --- 0.12193 0.12632 0.12864 0.12938 0.13664 Eigenvalues --- 0.13804 0.14304 0.16897 0.16917 0.16955 Eigenvalues --- 0.17872 0.18325 0.19113 0.20528 0.21036 Eigenvalues --- 0.22233 0.22624 0.23300 0.23446 0.23651 Eigenvalues --- 0.24124 0.24792 0.25553 0.27520 0.29571 Eigenvalues --- 0.30789 0.30927 0.33083 0.33241 0.33561 Eigenvalues --- 0.33574 0.33996 0.34133 0.34156 0.34188 Eigenvalues --- 0.34190 0.34547 0.34872 0.34904 0.35163 Eigenvalues --- 0.35364 0.35592 0.35864 0.36788 0.36883 Eigenvalues --- 0.37022 0.37547 0.45793 0.46507 0.49102 Eigenvalues --- 0.56033 0.85480 0.85944 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043676 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91338 0.00001 0.00000 0.00004 0.00004 2.91342 R2 2.94486 0.00000 0.00000 -0.00001 -0.00001 2.94485 R3 2.91927 0.00000 0.00000 -0.00002 -0.00002 2.91925 R4 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R5 2.52458 0.00000 0.00000 -0.00001 -0.00001 2.52457 R6 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R7 2.91153 0.00000 0.00000 0.00000 0.00000 2.91153 R8 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R9 2.94239 0.00000 0.00000 0.00000 0.00000 2.94239 R10 2.92244 0.00000 0.00000 -0.00002 -0.00002 2.92242 R11 2.05973 0.00000 0.00000 0.00000 0.00000 2.05972 R12 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R13 2.06992 0.00000 0.00000 0.00000 0.00000 2.06993 R14 2.54959 0.00000 0.00000 0.00000 0.00000 2.54959 R15 2.79488 0.00000 0.00000 -0.00001 -0.00001 2.79488 R16 2.79349 0.00000 0.00000 0.00001 0.00001 2.79349 R17 2.30120 0.00000 0.00000 0.00000 0.00000 2.30120 R18 2.54721 0.00000 0.00000 -0.00001 -0.00001 2.54720 R19 2.73202 0.00000 0.00000 0.00000 0.00000 2.73202 R20 2.86677 0.00000 0.00000 0.00000 0.00000 2.86677 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06944 0.00000 0.00000 0.00001 0.00001 2.06944 R23 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R24 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R25 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R26 2.29992 0.00000 0.00000 0.00000 0.00000 2.29991 R27 2.54439 0.00000 0.00000 0.00002 0.00002 2.54441 R28 2.73269 0.00000 0.00000 -0.00001 -0.00001 2.73267 R29 2.86671 0.00000 0.00000 0.00000 0.00000 2.86671 R30 2.06838 0.00000 0.00000 0.00001 0.00001 2.06838 R31 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R32 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R33 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R34 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 A1 1.72301 0.00000 0.00000 0.00000 0.00000 1.72301 A2 1.86413 0.00000 0.00000 -0.00001 -0.00001 1.86412 A3 2.04082 0.00000 0.00000 -0.00002 -0.00002 2.04081 A4 1.72090 0.00000 0.00000 0.00001 0.00001 1.72091 A5 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A6 1.99397 0.00000 0.00000 0.00001 0.00001 1.99398 A7 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86961 A8 2.17033 0.00000 0.00000 -0.00002 -0.00002 2.17031 A9 2.24127 0.00000 0.00000 0.00003 0.00003 2.24130 A10 1.86950 0.00000 0.00000 0.00000 0.00000 1.86951 A11 2.24540 0.00000 0.00000 0.00001 0.00001 2.24541 A12 2.16642 0.00000 0.00000 -0.00001 -0.00001 2.16641 A13 1.72633 0.00000 0.00000 0.00000 0.00000 1.72634 A14 1.87182 0.00000 0.00000 0.00000 0.00000 1.87182 A15 2.03089 0.00000 0.00000 -0.00001 -0.00001 2.03088 A16 1.71273 0.00000 0.00000 0.00001 0.00001 1.71274 A17 2.00110 0.00000 0.00000 0.00001 0.00001 2.00111 A18 1.60774 0.00000 0.00000 -0.00001 -0.00001 1.60774 A19 1.97566 0.00000 0.00000 0.00001 0.00001 1.97566 A20 1.97835 0.00000 0.00000 0.00000 0.00000 1.97835 A21 1.97463 0.00000 0.00000 0.00000 0.00000 1.97464 A22 1.98253 0.00000 0.00000 -0.00001 -0.00001 1.98252 A23 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A24 1.86427 0.00000 0.00000 -0.00001 -0.00001 1.86426 A25 2.10314 0.00000 0.00000 0.00003 0.00003 2.10317 A26 2.31347 0.00000 0.00000 -0.00002 -0.00002 2.31345 A27 1.86399 0.00000 0.00000 0.00000 0.00000 1.86399 A28 2.10740 0.00000 0.00000 0.00001 0.00001 2.10741 A29 2.31099 0.00000 0.00000 -0.00001 -0.00001 2.31098 A30 2.14416 0.00000 0.00000 -0.00001 -0.00001 2.14416 A31 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A32 2.15982 0.00000 0.00000 0.00001 0.00001 2.15983 A33 2.01889 0.00000 0.00000 0.00001 0.00001 2.01890 A34 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A35 1.89876 0.00000 0.00000 0.00001 0.00001 1.89877 A36 1.89844 0.00000 0.00000 -0.00001 -0.00001 1.89842 A37 1.95619 0.00000 0.00000 0.00001 0.00001 1.95621 A38 1.95710 0.00000 0.00000 0.00000 0.00000 1.95710 A39 1.87641 0.00000 0.00000 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File lengths (MBytes): RWF= 310 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 2 08:20:34 2018.