Entering Link 1 = C:\G09W\l1.exe PID= 3764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS 2_IRC_minimise.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- TS2_IRC_minimise ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.03279 0.63934 0. C -0.03283 -0.70471 0.00006 C -1.2503 -1.32205 0.63195 C -1.34029 -0.79527 2.07115 C -1.34023 0.73016 2.07109 C -1.25021 1.25681 0.63185 O -4.51429 -0.03251 0.82446 C -2.46509 0.74203 -0.15489 C -2.46515 -0.80723 -0.15484 C -3.78298 1.11041 0.48598 O -4.31835 2.17632 0.74157 C -3.78306 -1.17549 0.48604 O -4.31851 -2.24135 0.74167 H -2.44096 1.14944 -1.19876 H -2.44102 -1.21471 -1.19868 H -2.2744 -1.18612 2.5514 H -0.47014 -1.18419 2.65774 H -2.2743 1.12112 2.55132 H -0.47004 1.11905 2.65765 H -1.22288 -2.43975 0.61742 H 0.75634 -1.34884 -0.39651 H 0.75643 1.28339 -0.39661 H -1.22271 2.37452 0.61723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3441 estimate D2E/DX2 ! ! R2 R(1,6) 1.5042 estimate D2E/DX2 ! ! R3 R(1,22) 1.0931 estimate D2E/DX2 ! ! R4 R(2,3) 1.5042 estimate D2E/DX2 ! ! R5 R(2,21) 1.0931 estimate D2E/DX2 ! ! R6 R(3,4) 1.5352 estimate D2E/DX2 ! ! R7 R(3,9) 1.5362 estimate D2E/DX2 ! ! R8 R(3,20) 1.1181 estimate D2E/DX2 ! ! R9 R(4,5) 1.5254 estimate D2E/DX2 ! ! R10 R(4,16) 1.1207 estimate D2E/DX2 ! ! R11 R(4,17) 1.1192 estimate D2E/DX2 ! ! R12 R(5,6) 1.5352 estimate D2E/DX2 ! ! R13 R(5,18) 1.1207 estimate D2E/DX2 ! ! R14 R(5,19) 1.1192 estimate D2E/DX2 ! ! R15 R(6,8) 1.5362 estimate D2E/DX2 ! ! R16 R(6,23) 1.1181 estimate D2E/DX2 ! ! R17 R(7,10) 1.3984 estimate D2E/DX2 ! ! R18 R(7,12) 1.3984 estimate D2E/DX2 ! ! R19 R(8,9) 1.5493 estimate D2E/DX2 ! ! R20 R(8,10) 1.511 estimate D2E/DX2 ! ! R21 R(8,14) 1.1208 estimate D2E/DX2 ! ! R22 R(9,12) 1.511 estimate D2E/DX2 ! ! R23 R(9,15) 1.1208 estimate D2E/DX2 ! ! R24 R(10,11) 1.2199 estimate D2E/DX2 ! ! R25 R(12,13) 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.2332 estimate D2E/DX2 ! ! A2 A(2,1,22) 126.1008 estimate D2E/DX2 ! ! A3 A(6,1,22) 119.6619 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.2331 estimate D2E/DX2 ! ! A5 A(1,2,21) 126.1008 estimate D2E/DX2 ! ! A6 A(3,2,21) 119.6619 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.4837 estimate D2E/DX2 ! ! A8 A(2,3,9) 106.7011 estimate D2E/DX2 ! ! A9 A(2,3,20) 112.6401 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.5898 estimate D2E/DX2 ! ! A11 A(4,3,20) 110.892 estimate D2E/DX2 ! ! A12 A(9,3,20) 110.3487 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.0651 estimate D2E/DX2 ! ! A14 A(3,4,16) 109.3245 estimate D2E/DX2 ! ! A15 A(3,4,17) 109.0594 estimate D2E/DX2 ! ! A16 A(5,4,16) 110.4141 estimate D2E/DX2 ! ! A17 A(5,4,17) 110.3343 estimate D2E/DX2 ! ! A18 A(16,4,17) 107.593 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.065 estimate D2E/DX2 ! ! A20 A(4,5,18) 110.4141 estimate D2E/DX2 ! ! A21 A(4,5,19) 110.3343 estimate D2E/DX2 ! ! A22 A(6,5,18) 109.3245 estimate D2E/DX2 ! ! A23 A(6,5,19) 109.0594 estimate D2E/DX2 ! ! A24 A(18,5,19) 107.593 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.4835 estimate D2E/DX2 ! ! A26 A(1,6,8) 106.7013 estimate D2E/DX2 ! ! A27 A(1,6,23) 112.6401 estimate D2E/DX2 ! ! A28 A(5,6,8) 108.5897 estimate D2E/DX2 ! ! A29 A(5,6,23) 110.892 estimate D2E/DX2 ! ! A30 A(8,6,23) 110.3487 estimate D2E/DX2 ! ! A31 A(10,7,12) 109.6312 estimate D2E/DX2 ! ! A32 A(6,8,9) 109.5795 estimate D2E/DX2 ! ! A33 A(6,8,10) 113.0069 estimate D2E/DX2 ! ! A34 A(6,8,14) 109.763 estimate D2E/DX2 ! ! A35 A(9,8,10) 104.1082 estimate D2E/DX2 ! ! A36 A(9,8,14) 111.3169 estimate D2E/DX2 ! ! A37 A(10,8,14) 108.976 estimate D2E/DX2 ! ! A38 A(3,9,8) 109.5794 estimate D2E/DX2 ! ! A39 A(3,9,12) 113.0069 estimate D2E/DX2 ! ! A40 A(3,9,15) 109.763 estimate D2E/DX2 ! ! A41 A(8,9,12) 104.1082 estimate D2E/DX2 ! ! A42 A(8,9,15) 111.317 estimate D2E/DX2 ! ! A43 A(12,9,15) 108.976 estimate D2E/DX2 ! ! A44 A(7,10,8) 111.0699 estimate D2E/DX2 ! ! A45 A(7,10,11) 115.7154 estimate D2E/DX2 ! ! A46 A(8,10,11) 133.2087 estimate D2E/DX2 ! ! A47 A(7,12,9) 111.0699 estimate D2E/DX2 ! ! A48 A(7,12,13) 115.7154 estimate D2E/DX2 ! ! A49 A(9,12,13) 133.2087 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,21) -179.2505 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 179.2507 estimate D2E/DX2 ! ! D4 D(22,1,2,21) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.5718 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -58.7528 estimate D2E/DX2 ! ! D7 D(2,1,6,23) -179.9845 estimate D2E/DX2 ! ! D8 D(22,1,6,5) -121.7313 estimate D2E/DX2 ! ! D9 D(22,1,6,8) 121.9441 estimate D2E/DX2 ! ! D10 D(22,1,6,23) 0.7124 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.5719 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 58.7527 estimate D2E/DX2 ! ! D13 D(1,2,3,20) 179.9843 estimate D2E/DX2 ! ! D14 D(21,2,3,4) 121.7314 estimate D2E/DX2 ! ! D15 D(21,2,3,9) -121.9439 estimate D2E/DX2 ! ! D16 D(21,2,3,20) -0.7123 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 55.0268 estimate D2E/DX2 ! ! D18 D(2,3,4,16) 176.4663 estimate D2E/DX2 ! ! D19 D(2,3,4,17) -66.1447 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -60.0495 estimate D2E/DX2 ! ! D21 D(9,3,4,16) 61.39 estimate D2E/DX2 ! ! D22 D(9,3,4,17) 178.779 estimate D2E/DX2 ! ! D23 D(20,3,4,5) 178.5461 estimate D2E/DX2 ! ! D24 D(20,3,4,16) -60.0143 estimate D2E/DX2 ! ! D25 D(20,3,4,17) 57.3747 estimate D2E/DX2 ! ! D26 D(2,3,9,8) -55.838 estimate D2E/DX2 ! ! D27 D(2,3,9,12) -171.4387 estimate D2E/DX2 ! ! D28 D(2,3,9,15) 66.6946 estimate D2E/DX2 ! ! D29 D(4,3,9,8) 59.7467 estimate D2E/DX2 ! ! D30 D(4,3,9,12) -55.854 estimate D2E/DX2 ! ! D31 D(4,3,9,15) -177.7207 estimate D2E/DX2 ! ! D32 D(20,3,9,8) -178.5162 estimate D2E/DX2 ! ! D33 D(20,3,9,12) 65.883 estimate D2E/DX2 ! ! D34 D(20,3,9,15) -55.9837 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D36 D(3,4,5,18) 120.7877 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -120.4048 estimate D2E/DX2 ! ! D38 D(16,4,5,6) -120.7865 estimate D2E/DX2 ! ! D39 D(16,4,5,18) 0.0006 estimate D2E/DX2 ! ! D40 D(16,4,5,19) 118.8081 estimate D2E/DX2 ! ! D41 D(17,4,5,6) 120.406 estimate D2E/DX2 ! ! D42 D(17,4,5,18) -118.8069 estimate D2E/DX2 ! ! D43 D(17,4,5,19) 0.0006 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -55.0276 estimate D2E/DX2 ! ! D45 D(4,5,6,8) 60.0489 estimate D2E/DX2 ! ! D46 D(4,5,6,23) -178.5468 estimate D2E/DX2 ! ! D47 D(18,5,6,1) -176.4671 estimate D2E/DX2 ! ! D48 D(18,5,6,8) -61.3907 estimate D2E/DX2 ! ! D49 D(18,5,6,23) 60.0136 estimate D2E/DX2 ! ! D50 D(19,5,6,1) 66.1438 estimate D2E/DX2 ! ! D51 D(19,5,6,8) -178.7797 estimate D2E/DX2 ! ! D52 D(19,5,6,23) -57.3754 estimate D2E/DX2 ! ! D53 D(1,6,8,9) 55.8368 estimate D2E/DX2 ! ! D54 D(1,6,8,10) 171.4376 estimate D2E/DX2 ! ! D55 D(1,6,8,14) -66.6957 estimate D2E/DX2 ! ! D56 D(5,6,8,9) -59.7478 estimate D2E/DX2 ! ! D57 D(5,6,8,10) 55.853 estimate D2E/DX2 ! ! D58 D(5,6,8,14) 177.7197 estimate D2E/DX2 ! ! D59 D(23,6,8,9) 178.5152 estimate D2E/DX2 ! ! D60 D(23,6,8,10) -65.884 estimate D2E/DX2 ! ! D61 D(23,6,8,14) 55.9827 estimate D2E/DX2 ! ! D62 D(12,7,10,8) 1.1406 estimate D2E/DX2 ! ! D63 D(12,7,10,11) -179.6302 estimate D2E/DX2 ! ! D64 D(10,7,12,9) -1.14 estimate D2E/DX2 ! ! D65 D(10,7,12,13) 179.6309 estimate D2E/DX2 ! ! D66 D(6,8,9,3) 0.0008 estimate D2E/DX2 ! ! D67 D(6,8,9,12) 121.1404 estimate D2E/DX2 ! ! D68 D(6,8,9,15) -121.6024 estimate D2E/DX2 ! ! D69 D(10,8,9,3) -121.1388 estimate D2E/DX2 ! ! D70 D(10,8,9,12) 0.0008 estimate D2E/DX2 ! ! D71 D(10,8,9,15) 117.2581 estimate D2E/DX2 ! ! D72 D(14,8,9,3) 121.604 estimate D2E/DX2 ! ! D73 D(14,8,9,12) -117.2564 estimate D2E/DX2 ! ! D74 D(14,8,9,15) 0.0009 estimate D2E/DX2 ! ! D75 D(6,8,10,7) -119.5019 estimate D2E/DX2 ! ! D76 D(6,8,10,11) 61.4509 estimate D2E/DX2 ! ! D77 D(9,8,10,7) -0.6781 estimate D2E/DX2 ! ! D78 D(9,8,10,11) -179.7253 estimate D2E/DX2 ! ! D79 D(14,8,10,7) 118.1901 estimate D2E/DX2 ! ! D80 D(14,8,10,11) -60.8571 estimate D2E/DX2 ! ! D81 D(3,9,12,7) 119.5005 estimate D2E/DX2 ! ! D82 D(3,9,12,13) -61.4525 estimate D2E/DX2 ! ! D83 D(8,9,12,7) 0.6768 estimate D2E/DX2 ! ! D84 D(8,9,12,13) 179.7238 estimate D2E/DX2 ! ! D85 D(15,9,12,7) -118.1915 estimate D2E/DX2 ! ! D86 D(15,9,12,13) 60.8555 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032787 0.639344 0.000000 2 6 0 -0.032834 -0.704714 0.000055 3 6 0 -1.250303 -1.322045 0.631948 4 6 0 -1.340289 -0.795272 2.071151 5 6 0 -1.340225 0.730160 2.071093 6 6 0 -1.250209 1.256813 0.631847 7 8 0 -4.514291 -0.032506 0.824459 8 6 0 -2.465095 0.742025 -0.154886 9 6 0 -2.465145 -0.807232 -0.154836 10 6 0 -3.782976 1.110409 0.485983 11 8 0 -4.318348 2.176317 0.741573 12 6 0 -3.783059 -1.175490 0.486038 13 8 0 -4.318512 -2.241348 0.741667 14 1 0 -2.440957 1.149438 -1.198757 15 1 0 -2.441018 -1.214714 -1.198680 16 1 0 -2.274402 -1.186118 2.551402 17 1 0 -0.470143 -1.184189 2.657744 18 1 0 -2.274300 1.121122 2.551324 19 1 0 -0.470040 1.119049 2.657646 20 1 0 -1.222883 -2.439754 0.617424 21 1 0 0.756337 -1.348845 -0.396505 22 1 0 0.756429 1.283386 -0.396613 23 1 0 -1.222708 2.374519 0.617235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344059 0.000000 3 C 2.393481 1.504199 0.000000 4 C 2.838548 2.450934 1.535218 0.000000 5 C 2.450932 2.838544 2.508141 1.525433 0.000000 6 C 1.504199 2.393482 2.578858 2.508140 1.535217 7 O 4.605974 4.605970 3.514767 3.494330 3.494345 8 C 2.439396 2.834247 2.520955 2.929798 2.494084 9 C 2.834241 2.439393 1.536198 2.494086 2.929809 10 C 3.810775 4.194564 3.514623 3.480101 2.936698 11 O 4.612836 5.216879 4.654402 4.412138 3.567662 12 C 4.194567 3.810773 2.541185 2.936711 3.480135 13 O 5.216886 4.612837 3.204850 3.567699 4.412191 14 H 2.737973 3.267122 3.298085 3.960514 3.475532 15 H 3.267100 2.737958 2.186440 3.475533 3.960517 16 H 3.855750 3.430124 2.179808 1.120700 2.185293 17 H 3.252715 2.735772 2.175202 1.119152 2.183103 18 H 3.430123 3.855751 3.271336 2.185294 1.120700 19 H 2.735761 3.252700 3.266681 2.183103 1.119152 20 H 3.358331 2.192652 1.118140 2.198051 3.489309 21 H 2.175506 1.093140 2.255003 3.285058 3.847970 22 H 1.093140 2.175506 3.445749 3.847975 3.285056 23 H 2.192652 3.358331 3.696696 3.489309 2.198051 6 7 8 9 10 6 C 0.000000 7 O 3.514779 0.000000 8 C 1.536198 2.399629 0.000000 9 C 2.520956 2.399629 1.549257 0.000000 10 C 2.541185 1.398443 1.511037 2.413436 0.000000 11 O 3.204841 2.219046 2.509060 3.624842 1.219881 12 C 3.514638 1.398443 2.413437 1.511036 2.285899 13 O 4.654425 2.219046 3.624842 2.509059 3.403887 14 H 2.186441 3.128755 1.120818 2.217862 2.154272 15 H 3.298075 3.128765 2.217862 1.120818 3.169406 16 H 3.271326 3.054546 3.328378 2.739282 3.437410 17 H 3.266688 4.587204 3.949813 3.468824 4.577837 18 H 2.179808 3.054583 2.739286 3.328404 2.557705 19 H 2.175202 4.587224 3.468823 3.949818 3.961281 20 H 3.696696 4.083023 3.501896 2.191970 4.378929 21 H 3.445749 5.568035 3.848082 3.275621 5.237564 22 H 2.255002 5.568041 3.275625 3.848075 4.627645 23 H 1.118140 4.083041 2.191969 3.501896 2.858352 11 12 13 14 15 11 O 0.000000 12 C 3.403887 0.000000 13 O 4.417665 1.219881 0.000000 14 H 2.888591 3.169394 4.334500 0.000000 15 H 4.334518 2.154272 2.888582 2.364152 0.000000 16 H 4.331185 2.557711 2.926950 4.421115 3.753891 17 H 5.456501 3.961287 4.427063 4.919606 4.330969 18 H 2.926904 3.437467 4.331266 3.753889 4.421137 19 H 4.427034 4.577869 5.456554 4.330968 4.919600 20 H 5.559266 2.858344 3.104468 4.202918 2.506554 21 H 6.282867 4.627639 5.276939 4.136147 3.299175 22 H 5.276946 5.237566 6.282871 3.299190 4.136120 23 H 3.104470 4.378946 5.559290 2.506547 4.202906 16 17 18 19 20 16 H 0.000000 17 H 1.807392 0.000000 18 H 2.307239 2.929294 0.000000 19 H 2.929301 2.303238 1.807391 0.000000 20 H 2.533292 2.511168 4.186321 4.170655 0.000000 21 H 4.231078 3.295422 4.896447 4.113677 2.476983 22 H 4.896446 4.113697 4.231074 3.295411 4.336787 23 H 4.186311 4.170664 2.533288 2.511174 4.814273 21 22 23 21 H 0.000000 22 H 2.632231 0.000000 23 H 4.336787 2.476983 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344401 0.671997 -0.655503 2 6 0 2.344388 -0.672062 -0.655477 3 6 0 1.122048 -1.289437 -0.033104 4 6 0 1.020835 -0.762697 1.405365 5 6 0 1.020861 0.762736 1.405340 6 6 0 1.122076 1.289421 -0.033149 7 8 0 -2.143374 0.000015 0.133992 8 6 0 -0.086628 0.774619 -0.829338 9 6 0 -0.086639 -0.774638 -0.829321 10 6 0 -1.409474 1.142956 -0.198751 11 8 0 -1.946849 2.208845 0.052682 12 6 0 -1.409498 -1.142943 -0.198744 13 8 0 -1.946900 -2.208820 0.052682 14 1 0 -0.054367 1.182055 -1.872980 15 1 0 -0.054368 -1.182097 -1.872954 16 1 0 0.083018 -1.153576 1.878314 17 1 0 1.886394 -1.151604 1.998713 18 1 0 0.083061 1.153663 1.878285 19 1 0 1.886438 1.151634 1.998665 20 1 0 1.149609 -2.407145 -0.047437 21 1 0 3.136642 -1.316163 -1.045889 22 1 0 3.136668 1.316068 -1.045941 23 1 0 1.149661 2.407128 -0.047524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962924 0.9047799 0.6752312 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4902903441 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905223807 A.U. after 15 cycles Convg = 0.2833D-08 -V/T = 0.9966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59364 -1.48273 -1.45391 -1.37373 -1.21540 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97489 -0.90147 -0.87239 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69159 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59960 -0.58571 -0.56740 Alpha occ. eigenvalues -- -0.55266 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11280 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12753 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14484 0.14960 0.15744 0.16067 Alpha virt. eigenvalues -- 0.16075 0.16579 0.16664 0.17936 0.18793 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163454 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164669 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067147 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.249308 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136825 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136825 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.694821 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.255016 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694821 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.255015 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857531 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857531 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902666 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902666 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901322 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.877447 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854450 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854450 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877447 Mulliken atomic charges: 1 1 C -0.163454 2 C -0.163454 3 C -0.067147 4 C -0.164669 5 C -0.164669 6 C -0.067147 7 O -0.249308 8 C -0.136825 9 C -0.136825 10 C 0.305179 11 O -0.255016 12 C 0.305179 13 O -0.255015 14 H 0.142469 15 H 0.142469 16 H 0.097334 17 H 0.098679 18 H 0.097334 19 H 0.098678 20 H 0.122553 21 H 0.145550 22 H 0.145550 23 H 0.122553 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017904 2 C -0.017904 3 C 0.055407 4 C 0.031343 5 C 0.031344 6 C 0.055407 7 O -0.249308 8 C 0.005644 9 C 0.005644 10 C 0.305179 11 O -0.255016 12 C 0.305179 13 O -0.255015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9817 Y= 0.0000 Z= -1.6593 Tot= 5.2508 N-N= 4.754902903441D+02 E-N=-8.525886905516D+02 KE=-4.740486909940D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009081 0.000000060 -0.000039368 2 6 -0.000009069 -0.000000002 -0.000039424 3 6 0.000025726 -0.000000172 0.000037710 4 6 0.000122293 0.000000278 0.000040874 5 6 0.000122217 -0.000000429 0.000040922 6 6 0.000025685 0.000000150 0.000037807 7 8 -0.000106913 0.000000035 -0.000139251 8 6 0.000002606 0.000000544 0.000077591 9 6 0.000002588 -0.000000540 0.000077593 10 6 -0.000032868 0.000001175 -0.000000509 11 8 -0.000082108 -0.000004154 -0.000055010 12 6 -0.000032862 -0.000001147 -0.000000441 13 8 -0.000082056 0.000004219 -0.000054790 14 1 0.000001208 -0.000001244 0.000005794 15 1 0.000001203 0.000001244 0.000005792 16 1 0.000013009 0.000000078 0.000008385 17 1 0.000013680 0.000000017 -0.000001565 18 1 0.000013000 -0.000000100 0.000008385 19 1 0.000013673 -0.000000024 -0.000001553 20 1 0.000002160 0.000000046 0.000003303 21 1 -0.000003122 -0.000000060 -0.000007785 22 1 -0.000003122 0.000000072 -0.000007777 23 1 0.000002154 -0.000000045 0.000003317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139251 RMS 0.000039261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212840 RMS 0.000063234 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00423 0.00620 0.00774 0.00820 0.01218 Eigenvalues --- 0.01289 0.01722 0.01969 0.01999 0.02837 Eigenvalues --- 0.03139 0.03574 0.04196 0.04474 0.04482 Eigenvalues --- 0.05013 0.05053 0.05197 0.05220 0.05541 Eigenvalues --- 0.05655 0.06380 0.07622 0.07885 0.07887 Eigenvalues --- 0.07911 0.08331 0.08751 0.09358 0.10620 Eigenvalues --- 0.12120 0.15774 0.15999 0.16004 0.19142 Eigenvalues --- 0.21581 0.24489 0.24706 0.24997 0.24998 Eigenvalues --- 0.26706 0.26769 0.28624 0.28811 0.29152 Eigenvalues --- 0.29855 0.31091 0.31278 0.31481 0.31481 Eigenvalues --- 0.31493 0.31493 0.31650 0.31650 0.31753 Eigenvalues --- 0.31753 0.34452 0.34452 0.42299 0.44570 Eigenvalues --- 0.50582 0.95436 0.95436 RFO step: Lambda=-1.08596254D-05 EMin= 4.22665817D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00351656 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53990 -0.00007 0.00000 0.00013 0.00013 2.54003 R2 2.84253 -0.00002 0.00000 0.00012 0.00012 2.84265 R3 2.06573 0.00000 0.00000 0.00000 0.00000 2.06574 R4 2.84253 -0.00002 0.00000 0.00012 0.00012 2.84265 R5 2.06573 0.00000 0.00000 0.00000 0.00000 2.06574 R6 2.90114 0.00005 0.00000 0.00009 0.00009 2.90123 R7 2.90299 0.00016 0.00000 0.00048 0.00048 2.90347 R8 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R9 2.88265 0.00004 0.00000 -0.00010 -0.00010 2.88255 R10 2.11782 -0.00001 0.00000 -0.00002 -0.00002 2.11779 R11 2.11489 0.00001 0.00000 0.00003 0.00003 2.11492 R12 2.90114 0.00005 0.00000 0.00009 0.00009 2.90123 R13 2.11782 -0.00001 0.00000 -0.00002 -0.00002 2.11779 R14 2.11489 0.00001 0.00000 0.00003 0.00003 2.11492 R15 2.90299 0.00016 0.00000 0.00048 0.00048 2.90347 R16 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R17 2.64267 -0.00005 0.00000 0.00006 0.00006 2.64274 R18 2.64267 -0.00005 0.00000 0.00006 0.00006 2.64274 R19 2.92767 0.00010 0.00000 -0.00024 -0.00024 2.92743 R20 2.85545 0.00011 0.00000 0.00028 0.00028 2.85573 R21 2.11804 -0.00001 0.00000 -0.00002 -0.00002 2.11802 R22 2.85544 0.00011 0.00000 0.00028 0.00028 2.85573 R23 2.11804 -0.00001 0.00000 -0.00002 -0.00002 2.11802 R24 2.30524 0.00002 0.00000 0.00002 0.00002 2.30526 R25 2.30524 0.00002 0.00000 0.00002 0.00002 2.30526 A1 1.99374 0.00002 0.00000 -0.00003 -0.00003 1.99372 A2 2.20087 -0.00001 0.00000 0.00001 0.00001 2.20089 A3 2.08849 -0.00001 0.00000 0.00002 0.00002 2.08851 A4 1.99374 0.00002 0.00000 -0.00003 -0.00003 1.99372 A5 2.20087 -0.00001 0.00000 0.00001 0.00001 2.20089 A6 2.08849 -0.00001 0.00000 0.00002 0.00002 2.08851 A7 1.87594 -0.00005 0.00000 -0.00049 -0.00049 1.87546 A8 1.86228 -0.00008 0.00000 -0.00113 -0.00113 1.86116 A9 1.96594 0.00001 0.00000 -0.00006 -0.00006 1.96588 A10 1.89525 0.00017 0.00000 0.00169 0.00169 1.89694 A11 1.93543 -0.00001 0.00000 0.00000 0.00000 1.93543 A12 1.92595 -0.00004 0.00000 0.00001 0.00001 1.92596 A13 1.92100 -0.00001 0.00000 0.00002 0.00002 1.92102 A14 1.90807 0.00001 0.00000 0.00015 0.00015 1.90822 A15 1.90344 0.00000 0.00000 -0.00013 -0.00013 1.90331 A16 1.92709 -0.00001 0.00000 0.00007 0.00007 1.92716 A17 1.92570 0.00002 0.00000 -0.00009 -0.00009 1.92560 A18 1.87785 0.00000 0.00000 -0.00002 -0.00002 1.87783 A19 1.92100 -0.00001 0.00000 0.00003 0.00003 1.92102 A20 1.92709 -0.00001 0.00000 0.00007 0.00007 1.92716 A21 1.92570 0.00002 0.00000 -0.00010 -0.00010 1.92560 A22 1.90807 0.00001 0.00000 0.00015 0.00015 1.90823 A23 1.90344 0.00000 0.00000 -0.00013 -0.00013 1.90331 A24 1.87785 0.00000 0.00000 -0.00002 -0.00002 1.87783 A25 1.87594 -0.00005 0.00000 -0.00049 -0.00049 1.87545 A26 1.86229 -0.00008 0.00000 -0.00113 -0.00113 1.86116 A27 1.96594 0.00001 0.00000 -0.00006 -0.00006 1.96588 A28 1.89525 0.00017 0.00000 0.00169 0.00169 1.89694 A29 1.93543 -0.00001 0.00000 0.00000 0.00000 1.93543 A30 1.92595 -0.00004 0.00000 0.00001 0.00001 1.92596 A31 1.91342 -0.00002 0.00000 0.00005 0.00005 1.91348 A32 1.91252 -0.00004 0.00000 0.00000 0.00000 1.91252 A33 1.97234 0.00021 0.00000 0.00277 0.00277 1.97511 A34 1.91573 -0.00007 0.00000 -0.00098 -0.00098 1.91475 A35 1.81703 -0.00005 0.00000 0.00005 0.00005 1.81708 A36 1.94285 0.00005 0.00000 -0.00082 -0.00082 1.94203 A37 1.90199 -0.00010 0.00000 -0.00099 -0.00098 1.90101 A38 1.91252 -0.00004 0.00000 0.00000 0.00000 1.91252 A39 1.97234 0.00021 0.00000 0.00277 0.00277 1.97511 A40 1.91573 -0.00007 0.00000 -0.00098 -0.00098 1.91475 A41 1.81703 -0.00005 0.00000 0.00005 0.00005 1.81708 A42 1.94285 0.00005 0.00000 -0.00081 -0.00082 1.94203 A43 1.90199 -0.00010 0.00000 -0.00098 -0.00098 1.90101 A44 1.93854 0.00005 0.00000 -0.00014 -0.00015 1.93839 A45 2.01961 -0.00008 0.00000 -0.00020 -0.00022 2.01940 A46 2.32493 0.00003 0.00000 0.00022 0.00020 2.32513 A47 1.93854 0.00005 0.00000 -0.00014 -0.00015 1.93839 A48 2.01962 -0.00008 0.00000 -0.00021 -0.00022 2.01940 A49 2.32493 0.00003 0.00000 0.00022 0.00020 2.32513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12851 0.00001 0.00000 -0.00023 -0.00023 -3.12874 D3 3.12852 -0.00001 0.00000 0.00022 0.00022 3.12874 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00482 0.00005 0.00000 0.00035 0.00035 1.00516 D6 -1.02543 -0.00009 0.00000 -0.00081 -0.00081 -1.02624 D7 -3.14132 0.00000 0.00000 -0.00003 -0.00003 -3.14135 D8 -2.12461 0.00005 0.00000 0.00013 0.00013 -2.12448 D9 2.12833 -0.00008 0.00000 -0.00102 -0.00102 2.12730 D10 0.01243 0.00001 0.00000 -0.00025 -0.00025 0.01219 D11 -1.00482 -0.00005 0.00000 -0.00034 -0.00034 -1.00516 D12 1.02543 0.00009 0.00000 0.00081 0.00081 1.02624 D13 3.14132 0.00000 0.00000 0.00004 0.00004 3.14136 D14 2.12461 -0.00005 0.00000 -0.00013 -0.00013 2.12448 D15 -2.12832 0.00008 0.00000 0.00102 0.00102 -2.12730 D16 -0.01243 -0.00001 0.00000 0.00024 0.00024 -0.01219 D17 0.96040 0.00002 0.00000 0.00034 0.00034 0.96074 D18 3.07992 0.00001 0.00000 0.00054 0.00054 3.08046 D19 -1.15444 0.00001 0.00000 0.00053 0.00053 -1.15391 D20 -1.04806 0.00005 0.00000 0.00106 0.00106 -1.04700 D21 1.07146 0.00004 0.00000 0.00126 0.00126 1.07272 D22 3.12028 0.00004 0.00000 0.00125 0.00125 3.12153 D23 3.11622 -0.00001 0.00000 -0.00005 -0.00005 3.11616 D24 -1.04745 -0.00002 0.00000 0.00014 0.00014 -1.04730 D25 1.00138 -0.00002 0.00000 0.00013 0.00013 1.00151 D26 -0.97456 -0.00005 0.00000 -0.00074 -0.00074 -0.97529 D27 -2.99217 -0.00010 0.00000 -0.00246 -0.00246 -2.99463 D28 1.16404 -0.00006 0.00000 -0.00239 -0.00239 1.16165 D29 1.04278 -0.00007 0.00000 -0.00105 -0.00105 1.04172 D30 -0.97484 -0.00011 0.00000 -0.00277 -0.00278 -0.97761 D31 -3.10181 -0.00008 0.00000 -0.00270 -0.00270 -3.10452 D32 -3.11570 0.00001 0.00000 0.00004 0.00004 -3.11565 D33 1.14987 -0.00004 0.00000 -0.00168 -0.00168 1.14819 D34 -0.97710 0.00000 0.00000 -0.00161 -0.00161 -0.97871 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.10814 0.00000 0.00000 0.00025 0.00025 2.10839 D37 -2.10146 0.00000 0.00000 0.00020 0.00020 -2.10126 D38 -2.10812 0.00000 0.00000 -0.00026 -0.00026 -2.10838 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 2.07359 0.00000 0.00000 -0.00005 -0.00005 2.07355 D41 2.10148 0.00000 0.00000 -0.00021 -0.00021 2.10127 D42 -2.07357 0.00000 0.00000 0.00004 0.00004 -2.07353 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.96041 -0.00002 0.00000 -0.00034 -0.00034 -0.96075 D45 1.04805 -0.00005 0.00000 -0.00106 -0.00106 1.04699 D46 -3.11623 0.00001 0.00000 0.00006 0.00006 -3.11617 D47 -3.07993 -0.00001 0.00000 -0.00054 -0.00054 -3.08047 D48 -1.07147 -0.00004 0.00000 -0.00126 -0.00126 -1.07273 D49 1.04743 0.00002 0.00000 -0.00014 -0.00014 1.04730 D50 1.15443 -0.00001 0.00000 -0.00052 -0.00052 1.15390 D51 -3.12029 -0.00004 0.00000 -0.00124 -0.00124 -3.12154 D52 -1.00139 0.00002 0.00000 -0.00012 -0.00012 -1.00151 D53 0.97454 0.00005 0.00000 0.00075 0.00075 0.97529 D54 2.99215 0.00010 0.00000 0.00247 0.00248 2.99463 D55 -1.16406 0.00006 0.00000 0.00240 0.00240 -1.16166 D56 -1.04280 0.00007 0.00000 0.00107 0.00107 -1.04173 D57 0.97482 0.00011 0.00000 0.00279 0.00279 0.97761 D58 3.10179 0.00008 0.00000 0.00272 0.00272 3.10451 D59 3.11568 -0.00001 0.00000 -0.00003 -0.00003 3.11565 D60 -1.14989 0.00004 0.00000 0.00169 0.00170 -1.14820 D61 0.97708 0.00000 0.00000 0.00162 0.00162 0.97870 D62 0.01991 0.00005 0.00000 0.00576 0.00576 0.02567 D63 -3.13514 -0.00002 0.00000 -0.00248 -0.00248 -3.13762 D64 -0.01990 -0.00005 0.00000 -0.00577 -0.00577 -0.02567 D65 3.13515 0.00002 0.00000 0.00248 0.00247 3.13763 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.11430 0.00021 0.00000 0.00328 0.00328 2.11758 D68 -2.12236 0.00008 0.00000 0.00175 0.00175 -2.12061 D69 -2.11427 -0.00021 0.00000 -0.00330 -0.00330 -2.11757 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 2.04654 -0.00012 0.00000 -0.00154 -0.00154 2.04500 D72 2.12239 -0.00008 0.00000 -0.00178 -0.00178 2.12061 D73 -2.04651 0.00012 0.00000 0.00151 0.00151 -2.04500 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.08570 -0.00007 0.00000 -0.00489 -0.00489 -2.09060 D76 1.07252 0.00002 0.00000 0.00530 0.00530 1.07782 D77 -0.01184 -0.00003 0.00000 -0.00342 -0.00342 -0.01525 D78 -3.13680 0.00006 0.00000 0.00678 0.00678 -3.13002 D79 2.06281 -0.00005 0.00000 -0.00480 -0.00480 2.05800 D80 -1.06216 0.00004 0.00000 0.00539 0.00539 -1.05676 D81 2.08568 0.00007 0.00000 0.00491 0.00492 2.09059 D82 -1.07255 -0.00002 0.00000 -0.00529 -0.00529 -1.07783 D83 0.01181 0.00003 0.00000 0.00344 0.00344 0.01525 D84 3.13677 -0.00006 0.00000 -0.00676 -0.00677 3.13001 D85 -2.06283 0.00005 0.00000 0.00482 0.00482 -2.05801 D86 1.06213 -0.00004 0.00000 -0.00538 -0.00538 1.05675 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015592 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-5.432903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033911 0.639380 -0.000290 2 6 0 -0.033958 -0.704745 -0.000241 3 6 0 -1.250304 -1.322070 0.633969 4 6 0 -1.336678 -0.795251 2.073426 5 6 0 -1.336620 0.730128 2.073371 6 6 0 -1.250214 1.256837 0.633875 7 8 0 -4.519586 -0.032498 0.816941 8 6 0 -2.465620 0.741962 -0.152491 9 6 0 -2.465674 -0.807168 -0.152437 10 6 0 -3.785455 1.110462 0.484631 11 8 0 -4.324339 2.176246 0.733322 12 6 0 -3.785535 -1.175532 0.484709 13 8 0 -4.324497 -2.241261 0.733465 14 1 0 -2.440057 1.148515 -1.196652 15 1 0 -2.440135 -1.213798 -1.196569 16 1 0 -2.269425 -1.186170 2.556237 17 1 0 -0.464894 -1.184072 2.657678 18 1 0 -2.269334 1.121153 2.556161 19 1 0 -0.464803 1.118925 2.657589 20 1 0 -1.222861 -2.439778 0.619404 21 1 0 0.754372 -1.348883 -0.398459 22 1 0 0.754463 1.283435 -0.398556 23 1 0 -1.222692 2.374542 0.619228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344125 0.000000 3 C 2.393571 1.504264 0.000000 4 C 2.838250 2.450584 1.535264 0.000000 5 C 2.450583 2.838248 2.508156 1.525379 0.000000 6 C 1.504264 2.393571 2.578907 2.508156 1.535265 7 O 4.608749 4.608748 3.519187 3.505916 3.505921 8 C 2.438626 2.833570 2.521060 2.931252 2.495845 9 C 2.833570 2.438626 1.536451 2.495844 2.931256 10 C 3.811974 4.195689 3.516604 3.486047 2.943729 11 O 4.616050 5.219731 4.658087 4.421741 3.579588 12 C 4.195690 3.811974 2.543845 2.943728 3.486054 13 O 5.219734 4.616051 3.210214 3.579595 4.421754 14 H 2.734966 3.264243 3.297041 3.960945 3.476445 15 H 3.264240 2.734962 2.185929 3.476444 3.960946 16 H 3.855643 3.429965 2.179952 1.120688 2.185287 17 H 3.252002 2.734957 2.175158 1.119169 2.182998 18 H 3.429965 3.855645 3.271480 2.185288 1.120688 19 H 2.734950 3.251993 3.266574 2.182998 1.119169 20 H 3.358398 2.192667 1.118140 2.198091 3.489307 21 H 2.175574 1.093141 2.255073 3.284694 3.847659 22 H 1.093141 2.175574 3.445846 3.847661 3.284692 23 H 2.192667 3.358397 3.696744 3.489308 2.198092 6 7 8 9 10 6 C 0.000000 7 O 3.519189 0.000000 8 C 1.536450 2.399658 0.000000 9 C 2.521060 2.399658 1.549130 0.000000 10 C 2.543845 1.398476 1.511185 2.413500 0.000000 11 O 3.210210 2.218933 2.509317 3.624909 1.219893 12 C 3.516607 1.398476 2.413500 1.511185 2.285994 13 O 4.658092 2.218933 3.624908 2.509316 3.403900 14 H 2.185930 3.126306 1.120809 2.217147 2.153661 15 H 3.297039 3.126309 2.217148 1.120809 3.168360 16 H 3.271475 3.069093 3.330675 2.742092 3.444477 17 H 3.266579 4.599452 3.950893 3.470147 4.584009 18 H 2.179954 3.069109 2.742099 3.330686 2.567094 19 H 2.175157 4.599459 3.470147 3.950894 3.968444 20 H 3.696744 4.086859 3.501963 2.192199 4.380555 21 H 3.445846 5.569982 3.847140 3.274550 5.238154 22 H 2.255072 5.569983 3.274550 3.847139 4.628261 23 H 1.118139 4.086862 2.192199 3.501963 2.860728 11 12 13 14 15 11 O 0.000000 12 C 3.403900 0.000000 13 O 4.417507 1.219893 0.000000 14 H 2.886442 3.168356 4.332096 0.000000 15 H 4.332101 2.153662 2.886440 2.362313 0.000000 16 H 4.341835 2.567087 2.942624 4.423127 3.756788 17 H 5.467193 3.968441 4.440357 4.919155 4.331013 18 H 2.942619 3.444494 4.341859 3.756794 4.423138 19 H 4.440355 4.584016 5.467205 4.331014 4.919152 20 H 5.562358 2.860727 3.110075 4.201842 2.506500 21 H 6.284964 4.628260 5.279441 4.132613 3.295466 22 H 5.279441 5.238154 6.284966 3.295470 4.132608 23 H 3.110073 4.380557 5.562363 2.506499 4.201840 16 17 18 19 20 16 H 0.000000 17 H 1.807381 0.000000 18 H 2.307323 2.929227 0.000000 19 H 2.929231 2.302997 1.807380 0.000000 20 H 2.533408 2.511149 4.186450 4.170517 0.000000 21 H 4.230845 3.294502 4.896290 4.112894 2.477003 22 H 4.896289 4.112905 4.230843 3.294495 4.336861 23 H 4.186445 4.170524 2.533407 2.511152 4.814320 21 22 23 21 H 0.000000 22 H 2.632318 0.000000 23 H 4.336861 2.477002 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342596 0.672055 -0.661699 2 6 0 2.342592 -0.672070 -0.661694 3 6 0 1.123276 -1.289456 -0.033274 4 6 0 1.030067 -0.762686 1.405775 5 6 0 1.030075 0.762693 1.405770 6 6 0 1.123282 1.289452 -0.033284 7 8 0 -2.146878 0.000004 0.134251 8 6 0 -0.088369 0.774563 -0.825415 9 6 0 -0.088372 -0.774567 -0.825411 10 6 0 -1.411219 1.142999 -0.194541 11 8 0 -1.951310 2.208757 0.051629 12 6 0 -1.411224 -1.142995 -0.194537 13 8 0 -1.951324 -2.208750 0.051629 14 1 0 -0.057873 1.181151 -1.869430 15 1 0 -0.057873 -1.181162 -1.869424 16 1 0 0.095056 -1.153651 1.884150 17 1 0 1.899085 -1.151498 1.994137 18 1 0 0.095071 1.153672 1.884148 19 1 0 1.899101 1.151499 1.994124 20 1 0 1.150825 -2.407162 -0.047745 21 1 0 3.132821 -1.316170 -1.056195 22 1 0 3.132827 1.316149 -1.056205 23 1 0 1.150836 2.407158 -0.047764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961659 0.9026112 0.6740813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3289125705 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905560472 A.U. after 11 cycles Convg = 0.5755D-08 -V/T = 0.9966 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 0.000068142 -0.000077099 -0.000045840 2 6 0.000068115 0.000076942 -0.000045451 3 6 -0.000142853 0.000070131 -0.000022531 4 6 -0.000080051 -0.000038005 -0.000114534 5 6 -0.000080019 0.000038150 -0.000114741 6 6 -0.000142953 -0.000070124 -0.000022045 7 8 0.000223370 0.000000011 0.000326162 8 6 0.000140911 0.000096096 0.000594876 9 6 0.000141307 -0.000096034 0.000595210 10 6 -0.000185954 -0.000010738 -0.000709688 11 8 0.000130031 -0.000034934 0.000226931 12 6 -0.000186272 0.000010656 -0.000710445 13 8 0.000130096 0.000034894 0.000227246 14 1 -0.000036504 0.000081764 -0.000047379 15 1 -0.000036704 -0.000081688 -0.000047353 16 1 0.000007045 0.000008092 -0.000043033 17 1 0.000007677 -0.000011416 -0.000010140 18 1 0.000007025 -0.000008148 -0.000043207 19 1 0.000007678 0.000011472 -0.000010108 20 1 -0.000019269 0.000013172 0.000009898 21 1 -0.000000765 0.000006792 -0.000001930 22 1 -0.000000738 -0.000006813 -0.000001890 23 1 -0.000019316 -0.000013173 0.000009991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710445 RMS 0.000181996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264426 RMS 0.000060235 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.37D-07 DEPred=-5.43D-06 R= 6.20D-02 Trust test= 6.20D-02 RLast= 2.34D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00423 0.00620 0.00820 0.01042 0.01287 Eigenvalues --- 0.01723 0.01760 0.01970 0.02119 0.02865 Eigenvalues --- 0.03136 0.03571 0.04197 0.04472 0.04577 Eigenvalues --- 0.04880 0.05013 0.05200 0.05201 0.05368 Eigenvalues --- 0.05657 0.06133 0.07617 0.07760 0.07884 Eigenvalues --- 0.07907 0.07913 0.08767 0.09448 0.10614 Eigenvalues --- 0.12232 0.15795 0.15999 0.16004 0.19144 Eigenvalues --- 0.21049 0.24480 0.24711 0.24953 0.24993 Eigenvalues --- 0.26770 0.26794 0.28810 0.29051 0.29855 Eigenvalues --- 0.29882 0.31238 0.31432 0.31481 0.31491 Eigenvalues --- 0.31493 0.31649 0.31650 0.31751 0.31753 Eigenvalues --- 0.32773 0.34452 0.34453 0.42275 0.44569 Eigenvalues --- 0.50541 0.95436 0.95467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.90164860D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51736 0.48264 Iteration 1 RMS(Cart)= 0.00078729 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54003 -0.00005 -0.00006 0.00004 -0.00002 2.54001 R2 2.84265 0.00009 -0.00006 0.00023 0.00018 2.84282 R3 2.06574 0.00000 0.00000 0.00000 -0.00001 2.06573 R4 2.84265 0.00009 -0.00006 0.00023 0.00018 2.84282 R5 2.06574 0.00000 0.00000 0.00000 -0.00001 2.06573 R6 2.90123 -0.00017 -0.00004 -0.00022 -0.00026 2.90097 R7 2.90347 -0.00026 -0.00023 -0.00004 -0.00027 2.90320 R8 2.11298 -0.00001 0.00000 -0.00002 -0.00002 2.11295 R9 2.88255 -0.00002 0.00005 -0.00009 -0.00004 2.88251 R10 2.11779 -0.00003 0.00001 -0.00007 -0.00005 2.11774 R11 2.11492 0.00000 -0.00001 0.00004 0.00002 2.11494 R12 2.90123 -0.00017 -0.00004 -0.00022 -0.00026 2.90097 R13 2.11779 -0.00003 0.00001 -0.00007 -0.00005 2.11774 R14 2.11492 0.00000 -0.00001 0.00004 0.00002 2.11494 R15 2.90347 -0.00026 -0.00023 -0.00004 -0.00027 2.90320 R16 2.11298 -0.00001 0.00000 -0.00002 -0.00002 2.11295 R17 2.64274 -0.00004 -0.00003 0.00002 -0.00001 2.64273 R18 2.64274 -0.00004 -0.00003 0.00002 -0.00001 2.64273 R19 2.92743 0.00009 0.00012 -0.00003 0.00008 2.92751 R20 2.85573 -0.00019 -0.00014 -0.00006 -0.00020 2.85553 R21 2.11802 0.00007 0.00001 0.00010 0.00011 2.11813 R22 2.85573 -0.00019 -0.00014 -0.00006 -0.00020 2.85553 R23 2.11802 0.00007 0.00001 0.00010 0.00011 2.11813 R24 2.30526 -0.00004 -0.00001 0.00000 -0.00001 2.30525 R25 2.30526 -0.00004 -0.00001 0.00000 -0.00001 2.30525 A1 1.99372 -0.00002 0.00001 -0.00005 -0.00003 1.99368 A2 2.20089 0.00000 -0.00001 0.00000 0.00000 2.20088 A3 2.08851 0.00001 -0.00001 0.00005 0.00004 2.08855 A4 1.99372 -0.00002 0.00001 -0.00005 -0.00003 1.99368 A5 2.20089 0.00000 -0.00001 0.00000 0.00000 2.20088 A6 2.08851 0.00001 -0.00001 0.00005 0.00004 2.08855 A7 1.87546 0.00004 0.00024 -0.00021 0.00002 1.87548 A8 1.86116 0.00003 0.00054 -0.00086 -0.00032 1.86084 A9 1.96588 -0.00001 0.00003 0.00005 0.00008 1.96596 A10 1.89694 -0.00008 -0.00082 0.00112 0.00030 1.89725 A11 1.93543 0.00001 0.00000 -0.00004 -0.00004 1.93539 A12 1.92596 0.00000 0.00000 -0.00003 -0.00004 1.92592 A13 1.92102 0.00001 -0.00001 0.00004 0.00003 1.92105 A14 1.90822 -0.00002 -0.00007 -0.00003 -0.00011 1.90812 A15 1.90331 -0.00001 0.00006 -0.00013 -0.00007 1.90324 A16 1.92716 0.00001 -0.00003 0.00004 0.00001 1.92716 A17 1.92560 -0.00001 0.00005 0.00001 0.00006 1.92566 A18 1.87783 0.00001 0.00001 0.00007 0.00008 1.87791 A19 1.92102 0.00001 -0.00001 0.00004 0.00003 1.92105 A20 1.92716 0.00001 -0.00003 0.00004 0.00001 1.92717 A21 1.92560 -0.00001 0.00005 0.00001 0.00006 1.92566 A22 1.90823 -0.00002 -0.00007 -0.00003 -0.00011 1.90812 A23 1.90331 -0.00001 0.00006 -0.00013 -0.00007 1.90324 A24 1.87783 0.00001 0.00001 0.00007 0.00008 1.87791 A25 1.87545 0.00004 0.00024 -0.00021 0.00003 1.87548 A26 1.86116 0.00003 0.00055 -0.00087 -0.00032 1.86084 A27 1.96588 -0.00001 0.00003 0.00005 0.00008 1.96596 A28 1.89694 -0.00008 -0.00082 0.00112 0.00031 1.89725 A29 1.93543 0.00001 0.00000 -0.00004 -0.00004 1.93539 A30 1.92596 0.00000 0.00000 -0.00003 -0.00004 1.92592 A31 1.91348 0.00003 -0.00002 0.00011 0.00009 1.91356 A32 1.91252 0.00001 0.00000 0.00001 0.00001 1.91253 A33 1.97511 0.00002 -0.00134 0.00252 0.00119 1.97630 A34 1.91475 -0.00002 0.00047 -0.00099 -0.00052 1.91423 A35 1.81708 0.00000 -0.00002 0.00005 0.00002 1.81711 A36 1.94203 0.00003 0.00039 -0.00036 0.00003 1.94206 A37 1.90101 -0.00003 0.00048 -0.00117 -0.00070 1.90031 A38 1.91252 0.00001 0.00000 0.00001 0.00001 1.91253 A39 1.97511 0.00002 -0.00134 0.00252 0.00119 1.97630 A40 1.91475 -0.00002 0.00047 -0.00099 -0.00052 1.91423 A41 1.81708 0.00000 -0.00002 0.00005 0.00002 1.81710 A42 1.94203 0.00003 0.00039 -0.00036 0.00003 1.94207 A43 1.90101 -0.00003 0.00047 -0.00117 -0.00070 1.90031 A44 1.93839 -0.00001 0.00007 -0.00007 0.00000 1.93839 A45 2.01940 0.00000 0.00011 -0.00011 -0.00001 2.01939 A46 2.32513 0.00001 -0.00010 0.00027 0.00017 2.32530 A47 1.93839 -0.00001 0.00007 -0.00007 0.00000 1.93839 A48 2.01940 0.00000 0.00011 -0.00011 -0.00001 2.01939 A49 2.32513 0.00001 -0.00010 0.00027 0.00017 2.32530 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12874 0.00001 0.00011 -0.00023 -0.00012 -3.12886 D3 3.12874 -0.00001 -0.00011 0.00023 0.00012 3.12886 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00516 -0.00004 -0.00017 0.00013 -0.00003 1.00513 D6 -1.02624 0.00002 0.00039 -0.00063 -0.00024 -1.02648 D7 -3.14135 -0.00001 0.00002 -0.00004 -0.00002 -3.14138 D8 -2.12448 -0.00003 -0.00006 -0.00008 -0.00014 -2.12462 D9 2.12730 0.00002 0.00049 -0.00084 -0.00035 2.12695 D10 0.01219 0.00000 0.00012 -0.00025 -0.00013 0.01206 D11 -1.00516 0.00004 0.00016 -0.00013 0.00003 -1.00513 D12 1.02624 -0.00002 -0.00039 0.00063 0.00024 1.02648 D13 3.14136 0.00001 -0.00002 0.00004 0.00002 3.14138 D14 2.12448 0.00003 0.00006 0.00008 0.00014 2.12462 D15 -2.12730 -0.00002 -0.00049 0.00084 0.00035 -2.12695 D16 -0.01219 0.00000 -0.00012 0.00025 0.00013 -0.01206 D17 0.96074 -0.00002 -0.00017 0.00018 0.00001 0.96075 D18 3.08046 -0.00001 -0.00026 0.00023 -0.00003 3.08043 D19 -1.15391 -0.00001 -0.00026 0.00022 -0.00004 -1.15395 D20 -1.04700 -0.00003 -0.00051 0.00073 0.00022 -1.04678 D21 1.07272 -0.00003 -0.00061 0.00078 0.00017 1.07289 D22 3.12153 -0.00003 -0.00060 0.00077 0.00017 3.12170 D23 3.11616 0.00001 0.00003 0.00007 0.00009 3.11626 D24 -1.04730 0.00002 -0.00007 0.00012 0.00005 -1.04725 D25 1.00151 0.00001 -0.00006 0.00011 0.00005 1.00155 D26 -0.97529 0.00000 0.00036 -0.00059 -0.00024 -0.97553 D27 -2.99463 -0.00001 0.00119 -0.00217 -0.00098 -2.99561 D28 1.16165 0.00003 0.00115 -0.00168 -0.00053 1.16113 D29 1.04172 0.00003 0.00051 -0.00073 -0.00022 1.04150 D30 -0.97761 0.00002 0.00134 -0.00231 -0.00097 -0.97859 D31 -3.10452 0.00005 0.00131 -0.00182 -0.00051 -3.10503 D32 -3.11565 -0.00001 -0.00002 -0.00008 -0.00011 -3.11576 D33 1.14819 -0.00003 0.00081 -0.00166 -0.00085 1.14734 D34 -0.97871 0.00001 0.00078 -0.00117 -0.00039 -0.97910 D35 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D36 2.10839 -0.00001 -0.00012 0.00000 -0.00011 2.10828 D37 -2.10126 0.00001 -0.00010 0.00012 0.00003 -2.10123 D38 -2.10838 0.00001 0.00012 -0.00001 0.00011 -2.10827 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07355 0.00002 0.00002 0.00011 0.00014 2.07368 D41 2.10127 -0.00001 0.00010 -0.00014 -0.00003 2.10124 D42 -2.07353 -0.00002 -0.00002 -0.00013 -0.00014 -2.07368 D43 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D44 -0.96075 0.00002 0.00016 -0.00017 -0.00001 -0.96076 D45 1.04699 0.00003 0.00051 -0.00073 -0.00021 1.04678 D46 -3.11617 -0.00001 -0.00003 -0.00006 -0.00009 -3.11626 D47 -3.08047 0.00001 0.00026 -0.00022 0.00004 -3.08043 D48 -1.07273 0.00003 0.00061 -0.00078 -0.00017 -1.07290 D49 1.04730 -0.00002 0.00007 -0.00011 -0.00005 1.04725 D50 1.15390 0.00001 0.00025 -0.00021 0.00004 1.15395 D51 -3.12154 0.00003 0.00060 -0.00077 -0.00017 -3.12170 D52 -1.00151 -0.00001 0.00006 -0.00010 -0.00004 -1.00156 D53 0.97529 0.00000 -0.00036 0.00061 0.00024 0.97553 D54 2.99463 0.00001 -0.00120 0.00218 0.00099 2.99562 D55 -1.16166 -0.00003 -0.00116 0.00169 0.00053 -1.16112 D56 -1.04173 -0.00003 -0.00052 0.00075 0.00023 -1.04150 D57 0.97761 -0.00002 -0.00135 0.00233 0.00098 0.97859 D58 3.10451 -0.00005 -0.00131 0.00183 0.00052 3.10503 D59 3.11565 0.00001 0.00001 0.00010 0.00011 3.11576 D60 -1.14820 0.00003 -0.00082 0.00168 0.00086 -1.14734 D61 0.97870 -0.00001 -0.00078 0.00118 0.00040 0.97910 D62 0.02567 -0.00015 -0.00278 -0.00242 -0.00520 0.02047 D63 -3.13762 0.00004 0.00120 0.00150 0.00269 -3.13493 D64 -0.02567 0.00015 0.00279 0.00242 0.00520 -0.02047 D65 3.13763 -0.00004 -0.00119 -0.00151 -0.00270 3.13492 D66 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D67 2.11758 0.00003 -0.00158 0.00299 0.00141 2.11899 D68 -2.12061 0.00001 -0.00085 0.00147 0.00062 -2.11999 D69 -2.11757 -0.00003 0.00159 -0.00301 -0.00142 -2.11899 D70 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D71 2.04500 -0.00002 0.00074 -0.00154 -0.00079 2.04421 D72 2.12061 -0.00001 0.00086 -0.00148 -0.00063 2.11999 D73 -2.04500 0.00002 -0.00073 0.00152 0.00079 -2.04421 D74 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D75 -2.09060 0.00007 0.00236 0.00009 0.00245 -2.08815 D76 1.07782 -0.00015 -0.00256 -0.00475 -0.00731 1.07051 D77 -0.01525 0.00009 0.00165 0.00145 0.00309 -0.01216 D78 -3.13002 -0.00014 -0.00327 -0.00339 -0.00666 -3.13668 D79 2.05800 0.00011 0.00232 0.00050 0.00281 2.06082 D80 -1.05676 -0.00012 -0.00260 -0.00434 -0.00694 -1.06371 D81 2.09059 -0.00007 -0.00237 -0.00007 -0.00244 2.08815 D82 -1.07783 0.00015 0.00255 0.00477 0.00733 -1.07051 D83 0.01525 -0.00009 -0.00166 -0.00143 -0.00309 0.01216 D84 3.13001 0.00014 0.00327 0.00341 0.00668 3.13669 D85 -2.05801 -0.00011 -0.00233 -0.00048 -0.00281 -2.06082 D86 1.05675 0.00012 0.00260 0.00436 0.00696 1.06371 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004424 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-4.685883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034178 0.639376 -0.000318 2 6 0 -0.034225 -0.704739 -0.000271 3 6 0 -1.250569 -1.322056 0.634172 4 6 0 -1.336758 -0.795243 2.073494 5 6 0 -1.336704 0.730116 2.073441 6 6 0 -1.250480 1.256822 0.634081 7 8 0 -4.519339 -0.032495 0.817011 8 6 0 -2.465551 0.741984 -0.152549 9 6 0 -2.465605 -0.807190 -0.152493 10 6 0 -3.786361 1.110494 0.482290 11 8 0 -4.323226 2.176232 0.735469 12 6 0 -3.786441 -1.175560 0.482374 13 8 0 -4.323380 -2.241242 0.735634 14 1 0 -2.439043 1.148594 -1.196728 15 1 0 -2.439127 -1.213877 -1.196643 16 1 0 -2.269473 -1.186161 2.556303 17 1 0 -0.464896 -1.184129 2.657606 18 1 0 -2.269388 1.121134 2.556225 19 1 0 -0.464811 1.118980 2.657522 20 1 0 -1.223228 -2.439756 0.619678 21 1 0 0.753996 -1.348874 -0.398702 22 1 0 0.754088 1.283428 -0.398794 23 1 0 -1.223061 2.374518 0.619508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344115 0.000000 3 C 2.393617 1.504357 0.000000 4 C 2.838229 2.450568 1.535125 0.000000 5 C 2.450567 2.838228 2.508052 1.525359 0.000000 6 C 1.504357 2.393616 2.578878 2.508052 1.535126 7 O 4.608265 4.608265 3.518701 3.505617 3.505618 8 C 2.438293 2.833291 2.520986 2.931298 2.495890 9 C 2.833293 2.438294 1.536308 2.495888 2.931298 10 C 3.812315 4.196006 3.517188 3.487739 2.945721 11 O 4.615110 5.218892 4.657199 4.420290 3.577812 12 C 4.196006 3.812315 2.544632 2.945718 3.487737 13 O 5.218892 4.615110 3.208950 3.577805 4.420285 14 H 2.733876 3.263358 3.296783 3.960794 3.476245 15 H 3.263360 2.733876 2.185465 3.476244 3.960794 16 H 3.855572 3.429893 2.179729 1.120659 2.185252 17 H 3.251960 2.734886 2.174993 1.119179 2.183032 18 H 3.429893 3.855573 3.271309 2.185253 1.120659 19 H 2.734881 3.251956 3.266500 2.183032 1.119179 20 H 3.358465 2.192794 1.118128 2.197929 3.489181 21 H 2.175561 1.093138 2.255179 3.284740 3.847690 22 H 1.093138 2.175562 3.445899 3.847691 3.284739 23 H 2.192794 3.358464 3.696706 3.489182 2.197930 6 7 8 9 10 6 C 0.000000 7 O 3.518699 0.000000 8 C 1.536308 2.399565 0.000000 9 C 2.520987 2.399565 1.549174 0.000000 10 C 2.544631 1.398470 1.511079 2.413474 0.000000 11 O 3.208951 2.218915 2.509303 3.624919 1.219885 12 C 3.517186 1.398470 2.413474 1.511079 2.286054 13 O 4.657196 2.218915 3.624919 2.509303 3.403925 14 H 2.185465 3.126939 1.120868 2.217255 2.153095 15 H 3.296784 3.126939 2.217256 1.120868 3.168053 16 H 3.271307 3.068872 3.330775 2.742200 3.446317 17 H 3.266503 4.599191 3.950886 3.470098 4.585786 18 H 2.179731 3.068877 2.742205 3.330779 2.569539 19 H 2.174992 4.599192 3.470098 3.950885 3.970441 20 H 3.696706 4.086342 3.501881 2.192036 4.380959 21 H 3.445898 5.569459 3.846786 3.274122 5.238272 22 H 2.255179 5.569459 3.274122 3.846787 4.628380 23 H 1.118128 4.086339 2.192036 3.501881 2.861310 11 12 13 14 15 11 O 0.000000 12 C 3.403925 0.000000 13 O 4.417473 1.219885 0.000000 14 H 2.887832 3.168052 4.333097 0.000000 15 H 4.333097 2.153096 2.887834 2.362471 0.000000 16 H 4.340394 2.569531 2.940504 4.423242 3.756881 17 H 5.465652 3.970437 4.438396 4.918816 4.330555 18 H 2.940516 3.446319 4.340392 3.756886 4.423246 19 H 4.438404 4.585784 5.465646 4.330556 4.918814 20 H 5.561541 2.861312 3.108665 4.201642 2.506035 21 H 6.284179 4.628381 5.278521 4.131549 3.294081 22 H 5.278520 5.238272 6.284179 3.294081 4.131551 23 H 3.108664 4.380957 5.561538 2.506037 4.201643 16 17 18 19 20 16 H 0.000000 17 H 1.807419 0.000000 18 H 2.307295 2.929285 0.000000 19 H 2.929287 2.303109 1.807419 0.000000 20 H 2.533109 2.510939 4.186240 4.170444 0.000000 21 H 4.230827 3.294520 4.896263 4.112943 2.477204 22 H 4.896263 4.112948 4.230826 3.294515 4.336953 23 H 4.186238 4.170447 2.533110 2.510940 4.814274 21 22 23 21 H 0.000000 22 H 2.632302 0.000000 23 H 4.336953 2.477203 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342395 0.672061 -0.661476 2 6 0 2.342396 -0.672054 -0.661479 3 6 0 1.122989 -1.289438 -0.033010 4 6 0 1.029751 -0.762682 1.405894 5 6 0 1.029750 0.762677 1.405897 6 6 0 1.122987 1.289440 -0.033005 7 8 0 -2.146681 -0.000001 0.133906 8 6 0 -0.088208 0.774588 -0.825580 9 6 0 -0.088208 -0.774586 -0.825582 10 6 0 -1.412118 1.143027 -0.197188 11 8 0 -1.950252 2.208736 0.053405 12 6 0 -1.412116 -1.143028 -0.197190 13 8 0 -1.950247 -2.208738 0.053405 14 1 0 -0.056615 1.181237 -1.869603 15 1 0 -0.056614 -1.181233 -1.869605 16 1 0 0.094702 -1.153651 1.884125 17 1 0 1.898763 -1.151559 1.994244 18 1 0 0.094704 1.153644 1.884134 19 1 0 1.898765 1.151550 1.994246 20 1 0 1.150442 -2.407136 -0.047411 21 1 0 3.132578 -1.316146 -1.056079 22 1 0 3.132576 1.316156 -1.056073 23 1 0 1.150436 2.407138 -0.047401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960411 0.9027885 0.6742157 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3388816215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159908209210 A.U. after 11 cycles Convg = 0.2883D-08 -V/T = 0.9966 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 0.000052242 -0.000057196 -0.000029291 2 6 0.000052227 0.000057109 -0.000028984 3 6 -0.000121877 0.000027452 -0.000030097 4 6 -0.000080475 -0.000031606 -0.000059196 5 6 -0.000080348 0.000031773 -0.000059395 6 6 -0.000121780 -0.000027465 -0.000029761 7 8 -0.000054215 -0.000000016 -0.000176383 8 6 -0.000049406 0.000072087 0.000113801 9 6 -0.000049131 -0.000072084 0.000113922 10 6 0.000262187 -0.000023699 0.000275534 11 8 -0.000021420 -0.000019162 -0.000085471 12 6 0.000262297 0.000023606 0.000275603 13 8 -0.000021499 0.000019130 -0.000085538 14 1 0.000006069 0.000036392 -0.000079572 15 1 0.000005922 -0.000036309 -0.000079596 16 1 -0.000011616 0.000005029 -0.000028262 17 1 0.000001935 -0.000003595 -0.000001467 18 1 -0.000011665 -0.000005060 -0.000028390 19 1 0.000001915 0.000003629 -0.000001422 20 1 -0.000007393 -0.000001973 0.000006485 21 1 -0.000003293 0.000002549 0.000005449 22 1 -0.000003280 -0.000002565 0.000005480 23 1 -0.000007394 0.000001977 0.000006549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275603 RMS 0.000082385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222152 RMS 0.000046029 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.65D-06 DEPred=-4.69D-06 R= 5.65D-01 SS= 1.41D+00 RLast= 2.07D-02 DXNew= 2.5227D-01 6.2019D-02 Trust test= 5.65D-01 RLast= 2.07D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00423 0.00620 0.00820 0.01052 0.01287 Eigenvalues --- 0.01723 0.01970 0.02033 0.02670 0.03076 Eigenvalues --- 0.03136 0.03570 0.04197 0.04472 0.04715 Eigenvalues --- 0.04931 0.05013 0.05189 0.05201 0.05342 Eigenvalues --- 0.05657 0.06138 0.07616 0.07824 0.07884 Eigenvalues --- 0.07906 0.08036 0.08779 0.09526 0.10613 Eigenvalues --- 0.12394 0.15803 0.16000 0.16005 0.19145 Eigenvalues --- 0.21245 0.24510 0.24715 0.24920 0.24997 Eigenvalues --- 0.26770 0.26811 0.28810 0.29088 0.29856 Eigenvalues --- 0.30066 0.31224 0.31428 0.31481 0.31493 Eigenvalues --- 0.31498 0.31647 0.31650 0.31753 0.31755 Eigenvalues --- 0.34447 0.34452 0.35278 0.42204 0.44570 Eigenvalues --- 0.50480 0.95436 0.95479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.84942410D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53504 0.24984 0.21513 Iteration 1 RMS(Cart)= 0.00070350 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54001 0.00000 -0.00002 -0.00006 -0.00008 2.53993 R2 2.84282 0.00007 -0.00011 0.00019 0.00009 2.84291 R3 2.06573 -0.00001 0.00000 -0.00001 -0.00001 2.06572 R4 2.84282 0.00007 -0.00011 0.00019 0.00008 2.84291 R5 2.06573 -0.00001 0.00000 -0.00001 -0.00001 2.06572 R6 2.90097 -0.00009 0.00010 -0.00029 -0.00018 2.90078 R7 2.90320 -0.00022 0.00002 -0.00050 -0.00048 2.90272 R8 2.11295 0.00000 0.00001 -0.00001 0.00000 2.11295 R9 2.88251 0.00000 0.00004 0.00003 0.00007 2.88258 R10 2.11774 0.00000 0.00003 -0.00004 -0.00001 2.11773 R11 2.11494 0.00000 -0.00002 0.00002 0.00000 2.11494 R12 2.90097 -0.00009 0.00010 -0.00029 -0.00018 2.90078 R13 2.11774 0.00000 0.00003 -0.00004 -0.00001 2.11773 R14 2.11494 0.00000 -0.00002 0.00002 0.00000 2.11494 R15 2.90320 -0.00022 0.00002 -0.00050 -0.00048 2.90272 R16 2.11295 0.00000 0.00001 -0.00001 0.00000 2.11295 R17 2.64273 0.00000 -0.00001 -0.00003 -0.00004 2.64268 R18 2.64273 0.00000 -0.00001 -0.00003 -0.00004 2.64268 R19 2.92751 0.00000 0.00001 0.00015 0.00017 2.92768 R20 2.85553 -0.00016 0.00003 -0.00034 -0.00031 2.85522 R21 2.11813 0.00009 -0.00005 0.00021 0.00016 2.11830 R22 2.85553 -0.00016 0.00003 -0.00034 -0.00031 2.85522 R23 2.11813 0.00009 -0.00005 0.00021 0.00016 2.11829 R24 2.30525 -0.00003 0.00000 -0.00002 -0.00002 2.30523 R25 2.30525 -0.00003 0.00000 -0.00002 -0.00002 2.30523 A1 1.99368 -0.00001 0.00002 -0.00001 0.00001 1.99369 A2 2.20088 0.00001 0.00000 0.00000 0.00000 2.20088 A3 2.08855 0.00001 -0.00002 0.00001 -0.00001 2.08854 A4 1.99368 -0.00001 0.00002 -0.00001 0.00001 1.99369 A5 2.20088 0.00001 0.00000 0.00000 0.00000 2.20088 A6 2.08855 0.00001 -0.00002 0.00001 -0.00001 2.08854 A7 1.87548 0.00005 0.00009 0.00020 0.00029 1.87577 A8 1.86084 0.00004 0.00039 -0.00004 0.00035 1.86118 A9 1.96596 -0.00001 -0.00002 0.00012 0.00009 1.96605 A10 1.89725 -0.00011 -0.00051 -0.00023 -0.00074 1.89651 A11 1.93539 0.00001 0.00002 -0.00004 -0.00002 1.93537 A12 1.92592 0.00002 0.00002 -0.00001 0.00001 1.92593 A13 1.92105 0.00001 -0.00002 0.00004 0.00002 1.92107 A14 1.90812 -0.00002 0.00002 -0.00020 -0.00018 1.90793 A15 1.90324 0.00000 0.00006 -0.00001 0.00005 1.90330 A16 1.92716 0.00001 -0.00002 -0.00004 -0.00006 1.92710 A17 1.92566 -0.00001 -0.00001 0.00010 0.00009 1.92575 A18 1.87791 0.00001 -0.00003 0.00012 0.00009 1.87800 A19 1.92105 0.00001 -0.00002 0.00004 0.00002 1.92107 A20 1.92717 0.00001 -0.00002 -0.00004 -0.00006 1.92710 A21 1.92566 -0.00001 -0.00001 0.00010 0.00009 1.92575 A22 1.90812 -0.00002 0.00002 -0.00020 -0.00019 1.90793 A23 1.90324 0.00000 0.00006 -0.00001 0.00005 1.90330 A24 1.87791 0.00001 -0.00003 0.00012 0.00009 1.87800 A25 1.87548 0.00005 0.00009 0.00020 0.00029 1.87577 A26 1.86084 0.00004 0.00039 -0.00005 0.00035 1.86118 A27 1.96596 -0.00001 -0.00002 0.00012 0.00009 1.96605 A28 1.89725 -0.00011 -0.00051 -0.00023 -0.00074 1.89651 A29 1.93539 0.00001 0.00002 -0.00004 -0.00002 1.93537 A30 1.92592 0.00002 0.00002 -0.00001 0.00001 1.92593 A31 1.91356 0.00001 -0.00005 0.00004 -0.00002 1.91355 A32 1.91253 0.00003 0.00000 0.00004 0.00004 1.91257 A33 1.97630 -0.00008 -0.00115 0.00045 -0.00070 1.97560 A34 1.91423 0.00002 0.00045 -0.00022 0.00023 1.91446 A35 1.81711 0.00001 -0.00002 0.00000 -0.00002 1.81709 A36 1.94206 -0.00002 0.00016 0.00006 0.00022 1.94229 A37 1.90031 0.00004 0.00054 -0.00032 0.00021 1.90052 A38 1.91253 0.00003 0.00000 0.00004 0.00004 1.91257 A39 1.97630 -0.00008 -0.00115 0.00045 -0.00070 1.97560 A40 1.91423 0.00002 0.00045 -0.00022 0.00023 1.91446 A41 1.81710 0.00001 -0.00002 0.00000 -0.00002 1.81709 A42 1.94207 -0.00002 0.00016 0.00006 0.00022 1.94229 A43 1.90031 0.00004 0.00054 -0.00032 0.00021 1.90052 A44 1.93839 -0.00002 0.00003 -0.00003 0.00000 1.93839 A45 2.01939 0.00002 0.00005 -0.00005 0.00001 2.01939 A46 2.32530 0.00000 -0.00012 0.00007 -0.00005 2.32525 A47 1.93839 -0.00002 0.00003 -0.00003 0.00000 1.93839 A48 2.01939 0.00002 0.00005 -0.00005 0.00001 2.01939 A49 2.32530 0.00000 -0.00012 0.00007 -0.00005 2.32525 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12886 0.00000 0.00010 -0.00003 0.00007 -3.12879 D3 3.12886 0.00000 -0.00010 0.00003 -0.00007 3.12879 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00513 -0.00004 -0.00006 -0.00019 -0.00024 1.00488 D6 -1.02648 0.00005 0.00029 0.00001 0.00030 -1.02618 D7 -3.14138 0.00000 0.00002 -0.00002 0.00000 -3.14138 D8 -2.12462 -0.00004 0.00004 -0.00021 -0.00018 -2.12480 D9 2.12695 0.00005 0.00038 -0.00002 0.00036 2.12732 D10 0.01206 0.00000 0.00011 -0.00005 0.00007 0.01212 D11 -1.00513 0.00004 0.00006 0.00018 0.00024 -1.00488 D12 1.02648 -0.00005 -0.00029 -0.00001 -0.00030 1.02618 D13 3.14138 0.00000 -0.00002 0.00002 0.00000 3.14138 D14 2.12462 0.00004 -0.00004 0.00021 0.00018 2.12480 D15 -2.12695 -0.00005 -0.00038 0.00002 -0.00036 -2.12732 D16 -0.01206 0.00000 -0.00011 0.00005 -0.00007 -0.01212 D17 0.96075 -0.00002 -0.00008 -0.00014 -0.00022 0.96054 D18 3.08043 -0.00002 -0.00010 -0.00030 -0.00040 3.08003 D19 -1.15395 -0.00002 -0.00010 -0.00028 -0.00037 -1.15432 D20 -1.04678 -0.00003 -0.00033 -0.00007 -0.00040 -1.04718 D21 1.07289 -0.00003 -0.00035 -0.00023 -0.00058 1.07231 D22 3.12170 -0.00003 -0.00035 -0.00021 -0.00055 3.12115 D23 3.11626 0.00001 -0.00003 0.00011 0.00008 3.11634 D24 -1.04725 0.00001 -0.00005 -0.00005 -0.00010 -1.04735 D25 1.00155 0.00001 -0.00005 -0.00002 -0.00007 1.00148 D26 -0.97553 0.00002 0.00027 -0.00002 0.00025 -0.97528 D27 -2.99561 0.00003 0.00099 -0.00032 0.00067 -2.99494 D28 1.16113 0.00002 0.00076 -0.00005 0.00070 1.16183 D29 1.04150 0.00004 0.00033 0.00007 0.00040 1.04190 D30 -0.97859 0.00005 0.00105 -0.00023 0.00082 -0.97776 D31 -3.10503 0.00004 0.00082 0.00004 0.00086 -3.10417 D32 -3.11576 -0.00001 0.00004 -0.00013 -0.00009 -3.11585 D33 1.14734 0.00000 0.00076 -0.00043 0.00033 1.14768 D34 -0.97910 -0.00001 0.00053 -0.00016 0.00037 -0.97874 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10828 -0.00001 0.00000 -0.00026 -0.00026 2.10802 D37 -2.10123 0.00000 -0.00006 -0.00008 -0.00014 -2.10137 D38 -2.10827 0.00001 0.00000 0.00025 0.00026 -2.10801 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07368 0.00001 -0.00005 0.00018 0.00012 2.07381 D41 2.10124 0.00000 0.00006 0.00007 0.00013 2.10137 D42 -2.07368 -0.00001 0.00006 -0.00018 -0.00012 -2.07380 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96076 0.00002 0.00008 0.00014 0.00022 -0.96054 D45 1.04678 0.00003 0.00033 0.00007 0.00040 1.04718 D46 -3.11626 -0.00001 0.00003 -0.00011 -0.00008 -3.11634 D47 -3.08043 0.00002 0.00010 0.00030 0.00040 -3.08003 D48 -1.07290 0.00003 0.00035 0.00023 0.00058 -1.07231 D49 1.04725 -0.00001 0.00005 0.00005 0.00010 1.04735 D50 1.15395 0.00002 0.00009 0.00028 0.00037 1.15432 D51 -3.12170 0.00003 0.00034 0.00021 0.00056 -3.12115 D52 -1.00156 -0.00001 0.00005 0.00003 0.00007 -1.00148 D53 0.97553 -0.00002 -0.00027 0.00002 -0.00025 0.97528 D54 2.99562 -0.00003 -0.00099 0.00032 -0.00067 2.99494 D55 -1.16112 -0.00002 -0.00076 0.00006 -0.00071 -1.16183 D56 -1.04150 -0.00004 -0.00034 -0.00007 -0.00041 -1.04190 D57 0.97859 -0.00005 -0.00106 0.00023 -0.00083 0.97776 D58 3.10503 -0.00004 -0.00083 -0.00003 -0.00086 3.10417 D59 3.11576 0.00001 -0.00005 0.00013 0.00008 3.11584 D60 -1.14734 0.00000 -0.00076 0.00043 -0.00034 -1.14768 D61 0.97910 0.00001 -0.00053 0.00017 -0.00037 0.97874 D62 0.02047 0.00007 0.00118 0.00079 0.00197 0.02244 D63 -3.13493 0.00000 -0.00072 0.00048 -0.00024 -3.13516 D64 -0.02047 -0.00007 -0.00118 -0.00079 -0.00197 -0.02244 D65 3.13492 0.00000 0.00072 -0.00049 0.00024 3.13516 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.11899 -0.00007 -0.00136 0.00055 -0.00081 2.11817 D68 -2.11999 -0.00003 -0.00067 0.00020 -0.00046 -2.12045 D69 -2.11899 0.00007 0.00137 -0.00055 0.00082 -2.11817 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.04421 0.00004 0.00070 -0.00035 0.00035 2.04456 D72 2.11999 0.00003 0.00067 -0.00021 0.00047 2.12045 D73 -2.04421 -0.00004 -0.00069 0.00034 -0.00035 -2.04456 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.08815 -0.00004 -0.00009 -0.00075 -0.00084 -2.08899 D76 1.07051 0.00005 0.00226 -0.00037 0.00189 1.07240 D77 -0.01216 -0.00004 -0.00070 -0.00047 -0.00117 -0.01333 D78 -3.13668 0.00005 0.00164 -0.00008 0.00156 -3.13513 D79 2.06082 -0.00004 -0.00027 -0.00055 -0.00082 2.06000 D80 -1.06371 0.00005 0.00207 -0.00016 0.00191 -1.06180 D81 2.08815 0.00004 0.00008 0.00076 0.00083 2.08899 D82 -1.07051 -0.00005 -0.00227 0.00038 -0.00189 -1.07240 D83 0.01216 0.00004 0.00070 0.00047 0.00117 0.01333 D84 3.13669 -0.00005 -0.00165 0.00009 -0.00156 3.13513 D85 -2.06082 0.00004 0.00027 0.00055 0.00082 -2.06000 D86 1.06371 -0.00005 -0.00208 0.00017 -0.00191 1.06180 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-1.194736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033806 0.639355 -0.000451 2 6 0 -0.033853 -0.704720 -0.000403 3 6 0 -1.250372 -1.322068 0.633780 4 6 0 -1.337454 -0.795260 2.072947 5 6 0 -1.337400 0.730134 2.072893 6 6 0 -1.250282 1.256833 0.633688 7 8 0 -4.518585 -0.032496 0.817790 8 6 0 -2.465334 0.742028 -0.152497 9 6 0 -2.465388 -0.807234 -0.152442 10 6 0 -3.785332 1.110469 0.483682 11 8 0 -4.322495 2.176209 0.736173 12 6 0 -3.785412 -1.175537 0.483762 13 8 0 -4.322650 -2.241221 0.736329 14 1 0 -2.439574 1.148903 -1.196684 15 1 0 -2.439655 -1.214184 -1.196600 16 1 0 -2.270611 -1.186110 2.554941 17 1 0 -0.466064 -1.184238 2.657703 18 1 0 -2.270527 1.121087 2.554861 19 1 0 -0.465979 1.119092 2.657618 20 1 0 -1.223110 -2.439770 0.619338 21 1 0 0.754486 -1.348849 -0.398597 22 1 0 0.754578 1.283400 -0.398691 23 1 0 -1.222942 2.374532 0.619166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344074 0.000000 3 C 2.393629 1.504402 0.000000 4 C 2.838415 2.450787 1.535028 0.000000 5 C 2.450786 2.838414 2.508017 1.525394 0.000000 6 C 1.504402 2.393629 2.578901 2.508017 1.535028 7 O 4.608052 4.608052 3.518248 3.503829 3.503830 8 C 2.438440 2.833427 2.520884 2.930523 2.494942 9 C 2.833427 2.438440 1.536054 2.494942 2.930525 10 C 3.811861 4.195574 3.516502 3.485638 2.943233 11 O 4.614910 5.218692 4.656862 4.418944 3.576136 12 C 4.195575 3.811861 2.543699 2.943233 3.485640 13 O 5.218692 4.614910 3.208466 3.576136 4.418945 14 H 2.734654 3.264123 3.297043 3.960419 3.475671 15 H 3.264121 2.734653 2.185480 3.475670 3.960420 16 H 3.855600 3.429957 2.179503 1.120653 2.185234 17 H 3.252402 2.735374 2.174948 1.119180 2.183128 18 H 3.429957 3.855600 3.271127 2.185234 1.120653 19 H 2.735371 3.252399 3.266566 2.183128 1.119181 20 H 3.358510 2.192900 1.118128 2.197832 3.489151 21 H 2.175518 1.093133 2.255211 3.284997 3.847911 22 H 1.093133 2.175518 3.445908 3.847912 3.284997 23 H 2.192900 3.358510 3.696731 3.489151 2.197832 6 7 8 9 10 6 C 0.000000 7 O 3.518248 0.000000 8 C 1.536054 2.399413 0.000000 9 C 2.520884 2.399413 1.549262 0.000000 10 C 2.543699 1.398449 1.510916 2.413398 0.000000 11 O 3.208466 2.218894 2.509115 3.624833 1.219876 12 C 3.516503 1.398449 2.413398 1.510916 2.286007 13 O 4.656863 2.218895 3.624833 2.509115 3.403876 14 H 2.185481 3.126675 1.120953 2.217561 2.153177 15 H 3.297043 3.126676 2.217561 1.120953 3.168313 16 H 3.271125 3.066252 3.329543 2.740695 3.443657 17 H 3.266567 4.597250 3.950292 3.469343 4.583622 18 H 2.179503 3.066257 2.740697 3.329547 2.566034 19 H 2.174947 4.597253 3.469343 3.950292 3.967893 20 H 3.696731 4.085890 3.501812 2.191820 4.380363 21 H 3.445909 5.569350 3.847021 3.274374 5.237997 22 H 2.255211 5.569350 3.274374 3.847021 4.628096 23 H 1.118128 4.085891 2.191819 3.501812 2.860429 11 12 13 14 15 11 O 0.000000 12 C 3.403876 0.000000 13 O 4.417431 1.219876 0.000000 14 H 2.887332 3.168312 4.333065 0.000000 15 H 4.333066 2.153177 2.887332 2.363087 0.000000 16 H 4.338587 2.566031 2.937937 4.422163 3.755453 17 H 5.464151 3.967892 4.436457 4.918799 4.330313 18 H 2.937939 3.443662 4.338593 3.755455 4.422166 19 H 4.436459 4.583624 5.464153 4.330313 4.918798 20 H 5.561214 2.860430 3.108095 4.201939 2.505928 21 H 6.284065 4.628096 5.278418 4.132520 3.295069 22 H 5.278418 5.237997 6.284065 3.295070 4.132519 23 H 3.108095 4.380363 5.561214 2.505927 4.201938 16 17 18 19 20 16 H 0.000000 17 H 1.807472 0.000000 18 H 2.307197 2.929366 0.000000 19 H 2.929368 2.303330 1.807472 0.000000 20 H 2.532880 2.510858 4.186052 4.170531 0.000000 21 H 4.230968 3.295119 4.896346 4.113480 2.477335 22 H 4.896346 4.113484 4.230967 3.295116 4.337007 23 H 4.186050 4.170533 2.532879 2.510858 4.814302 21 22 23 21 H 0.000000 22 H 2.632249 0.000000 23 H 4.337007 2.477335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342850 0.672036 -0.660521 2 6 0 2.342849 -0.672038 -0.660520 3 6 0 1.122922 -1.289451 -0.032982 4 6 0 1.027999 -0.762696 1.405709 5 6 0 1.028001 0.762697 1.405709 6 6 0 1.122923 1.289450 -0.032983 7 8 0 -2.146287 0.000000 0.133304 8 6 0 -0.087819 0.774631 -0.825780 9 6 0 -0.087820 -0.774631 -0.825780 10 6 0 -1.411269 1.143004 -0.196773 11 8 0 -1.949835 2.208716 0.052830 12 6 0 -1.411270 -1.143003 -0.196774 13 8 0 -1.949836 -2.208715 0.052831 14 1 0 -0.056397 1.181543 -1.869797 15 1 0 -0.056396 -1.181544 -1.869797 16 1 0 0.092249 -1.153597 1.882609 17 1 0 1.896211 -1.151665 1.995179 18 1 0 0.092253 1.153600 1.882610 19 1 0 1.896216 1.151665 1.995176 20 1 0 1.150302 -2.407151 -0.047315 21 1 0 3.133364 -1.316126 -1.054446 22 1 0 3.133365 1.316123 -1.054447 23 1 0 1.150302 2.407151 -0.047317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962185 0.9031756 0.6743841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3757801084 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909368857 A.U. after 10 cycles Convg = 0.6104D-08 -V/T = 0.9966 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 0.000005697 0.000005274 0.000009265 2 6 0.000005719 -0.000005227 0.000009298 3 6 0.000030927 0.000000643 -0.000034806 4 6 0.000012297 -0.000002276 0.000041713 5 6 0.000012407 0.000002300 0.000041654 6 6 0.000031096 -0.000000663 -0.000034767 7 8 -0.000036946 0.000000014 0.000014606 8 6 -0.000014177 0.000014434 -0.000020607 9 6 -0.000014045 -0.000014473 -0.000020547 10 6 0.000001306 -0.000000104 -0.000005718 11 8 -0.000009394 0.000017945 0.000012923 12 6 0.000001423 0.000000030 -0.000005526 13 8 -0.000009442 -0.000017926 0.000012849 14 1 -0.000008042 -0.000003978 -0.000028470 15 1 -0.000008082 0.000004005 -0.000028503 16 1 -0.000009456 -0.000000415 0.000010274 17 1 -0.000002516 0.000008609 0.000006186 18 1 -0.000009517 0.000000420 0.000010263 19 1 -0.000002555 -0.000008624 0.000006223 20 1 0.000016260 -0.000009982 -0.000000607 21 1 -0.000004620 -0.000003031 0.000002448 22 1 -0.000004630 0.000003034 0.000002455 23 1 0.000016293 0.000009989 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041713 RMS 0.000015278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057861 RMS 0.000011814 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-06 DEPred=-1.19D-06 R= 9.71D-01 SS= 1.41D+00 RLast= 6.88D-03 DXNew= 2.5227D-01 2.0630D-02 Trust test= 9.71D-01 RLast= 6.88D-03 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00423 0.00620 0.00820 0.01046 0.01288 Eigenvalues --- 0.01723 0.01970 0.02008 0.02722 0.03137 Eigenvalues --- 0.03172 0.03571 0.04197 0.04473 0.04758 Eigenvalues --- 0.04972 0.05013 0.05199 0.05210 0.05362 Eigenvalues --- 0.05657 0.06230 0.07617 0.07874 0.07885 Eigenvalues --- 0.07907 0.08102 0.08820 0.09394 0.10615 Eigenvalues --- 0.12172 0.15797 0.16002 0.16004 0.19146 Eigenvalues --- 0.21359 0.24501 0.24713 0.24901 0.24996 Eigenvalues --- 0.26770 0.26814 0.28810 0.29012 0.29855 Eigenvalues --- 0.30375 0.30876 0.31330 0.31481 0.31482 Eigenvalues --- 0.31493 0.31649 0.31650 0.31742 0.31753 Eigenvalues --- 0.34450 0.34452 0.39372 0.43672 0.44570 Eigenvalues --- 0.50560 0.95436 0.95751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.19867075D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74503 0.11788 0.06271 0.07438 Iteration 1 RMS(Cart)= 0.00013365 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53993 0.00001 0.00001 -0.00002 -0.00001 2.53992 R2 2.84291 0.00000 -0.00005 0.00003 -0.00003 2.84288 R3 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06572 R4 2.84291 0.00000 -0.00005 0.00003 -0.00003 2.84288 R5 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06572 R6 2.90078 0.00006 0.00008 0.00008 0.00015 2.90094 R7 2.90272 0.00006 0.00012 0.00002 0.00015 2.90287 R8 2.11295 0.00001 0.00000 0.00002 0.00003 2.11298 R9 2.88258 0.00000 0.00000 0.00002 0.00002 2.88260 R10 2.11773 0.00001 0.00001 0.00002 0.00003 2.11776 R11 2.11494 0.00000 -0.00001 0.00000 0.00000 2.11494 R12 2.90078 0.00006 0.00008 0.00008 0.00015 2.90094 R13 2.11773 0.00001 0.00001 0.00002 0.00003 2.11776 R14 2.11494 0.00000 -0.00001 0.00000 0.00000 2.11494 R15 2.90272 0.00006 0.00012 0.00002 0.00015 2.90287 R16 2.11295 0.00001 0.00000 0.00002 0.00003 2.11298 R17 2.64268 0.00003 0.00001 0.00003 0.00004 2.64272 R18 2.64268 0.00003 0.00001 0.00003 0.00004 2.64272 R19 2.92768 0.00001 -0.00004 0.00011 0.00008 2.92776 R20 2.85522 0.00003 0.00009 -0.00002 0.00007 2.85529 R21 2.11830 0.00002 -0.00006 0.00012 0.00006 2.11836 R22 2.85522 0.00003 0.00009 -0.00002 0.00007 2.85529 R23 2.11829 0.00002 -0.00006 0.00012 0.00006 2.11836 R24 2.30523 0.00002 0.00000 0.00001 0.00002 2.30525 R25 2.30523 0.00002 0.00000 0.00001 0.00002 2.30525 A1 1.99369 0.00000 0.00000 -0.00001 0.00000 1.99369 A2 2.20088 0.00000 0.00000 0.00003 0.00003 2.20091 A3 2.08854 -0.00001 0.00000 -0.00002 -0.00003 2.08852 A4 1.99369 0.00000 0.00000 -0.00001 0.00000 1.99369 A5 2.20088 0.00000 0.00000 0.00003 0.00003 2.20091 A6 2.08854 -0.00001 0.00000 -0.00002 -0.00003 2.08851 A7 1.87577 0.00000 -0.00004 0.00003 -0.00001 1.87576 A8 1.86118 0.00001 0.00004 0.00008 0.00012 1.86130 A9 1.96605 0.00000 -0.00003 -0.00008 -0.00011 1.96594 A10 1.89651 0.00000 0.00002 -0.00006 -0.00004 1.89647 A11 1.93537 0.00000 0.00001 -0.00002 -0.00001 1.93536 A12 1.92593 0.00000 0.00000 0.00006 0.00006 1.92599 A13 1.92107 0.00000 -0.00001 -0.00002 -0.00003 1.92104 A14 1.90793 0.00000 0.00005 -0.00001 0.00004 1.90798 A15 1.90330 0.00001 0.00001 0.00006 0.00007 1.90337 A16 1.92710 0.00000 0.00001 -0.00003 -0.00002 1.92708 A17 1.92575 -0.00001 -0.00002 -0.00003 -0.00005 1.92570 A18 1.87800 0.00000 -0.00003 0.00002 -0.00001 1.87799 A19 1.92107 0.00000 -0.00001 -0.00002 -0.00003 1.92104 A20 1.92710 0.00000 0.00001 -0.00003 -0.00002 1.92708 A21 1.92575 -0.00001 -0.00002 -0.00003 -0.00005 1.92570 A22 1.90793 0.00000 0.00005 -0.00001 0.00004 1.90798 A23 1.90330 0.00001 0.00001 0.00007 0.00007 1.90337 A24 1.87800 0.00000 -0.00003 0.00002 -0.00001 1.87799 A25 1.87577 0.00000 -0.00004 0.00003 -0.00001 1.87576 A26 1.86118 0.00001 0.00004 0.00008 0.00012 1.86130 A27 1.96605 0.00000 -0.00003 -0.00008 -0.00011 1.96594 A28 1.89651 0.00000 0.00002 -0.00006 -0.00004 1.89647 A29 1.93537 0.00000 0.00001 -0.00002 -0.00001 1.93536 A30 1.92593 0.00000 0.00000 0.00006 0.00006 1.92599 A31 1.91355 -0.00001 -0.00001 -0.00001 -0.00002 1.91352 A32 1.91257 -0.00001 -0.00001 -0.00003 -0.00004 1.91253 A33 1.97560 0.00000 -0.00019 0.00008 -0.00011 1.97549 A34 1.91446 0.00001 0.00008 0.00006 0.00014 1.91461 A35 1.81709 0.00000 0.00000 -0.00001 -0.00002 1.81707 A36 1.94229 -0.00001 0.00000 -0.00004 -0.00004 1.94224 A37 1.90052 0.00000 0.00011 -0.00006 0.00005 1.90058 A38 1.91257 -0.00001 -0.00001 -0.00003 -0.00004 1.91253 A39 1.97560 0.00000 -0.00019 0.00008 -0.00011 1.97549 A40 1.91446 0.00001 0.00008 0.00006 0.00014 1.91461 A41 1.81709 0.00000 0.00000 -0.00001 -0.00002 1.81707 A42 1.94229 -0.00001 0.00000 -0.00004 -0.00005 1.94224 A43 1.90052 0.00000 0.00011 -0.00006 0.00005 1.90058 A44 1.93839 0.00000 0.00001 0.00002 0.00003 1.93842 A45 2.01939 0.00000 0.00002 -0.00004 -0.00002 2.01938 A46 2.32525 0.00000 -0.00003 0.00002 0.00000 2.32525 A47 1.93839 0.00000 0.00001 0.00001 0.00003 1.93842 A48 2.01939 0.00000 0.00002 -0.00004 -0.00002 2.01938 A49 2.32525 0.00000 -0.00003 0.00002 0.00000 2.32525 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12879 0.00000 0.00001 -0.00001 0.00001 -3.12878 D3 3.12879 0.00000 -0.00001 0.00001 -0.00001 3.12878 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00488 0.00001 0.00004 0.00000 0.00004 1.00493 D6 -1.02618 0.00000 0.00002 0.00001 0.00003 -1.02615 D7 -3.14138 0.00000 0.00001 -0.00006 -0.00005 -3.14143 D8 -2.12480 0.00000 0.00005 0.00000 0.00005 -2.12475 D9 2.12732 0.00000 0.00003 0.00001 0.00004 2.12736 D10 0.01212 0.00000 0.00002 -0.00006 -0.00004 0.01208 D11 -1.00488 -0.00001 -0.00004 0.00000 -0.00004 -1.00493 D12 1.02618 0.00000 -0.00002 -0.00001 -0.00003 1.02615 D13 3.14138 0.00000 -0.00001 0.00006 0.00005 3.14143 D14 2.12480 0.00000 -0.00005 0.00000 -0.00005 2.12475 D15 -2.12732 0.00000 -0.00003 -0.00001 -0.00004 -2.12736 D16 -0.01212 0.00000 -0.00002 0.00006 0.00004 -0.01208 D17 0.96054 0.00000 0.00003 0.00000 0.00003 0.96056 D18 3.08003 0.00000 0.00007 -0.00006 0.00001 3.08004 D19 -1.15432 0.00001 0.00006 0.00001 0.00007 -1.15426 D20 -1.04718 -0.00001 -0.00001 -0.00008 -0.00009 -1.04727 D21 1.07231 -0.00001 0.00003 -0.00013 -0.00010 1.07221 D22 3.12115 0.00000 0.00003 -0.00007 -0.00005 3.12110 D23 3.11634 -0.00001 -0.00003 -0.00010 -0.00013 3.11621 D24 -1.04735 -0.00001 0.00001 -0.00015 -0.00014 -1.04750 D25 1.00148 0.00000 0.00000 -0.00009 -0.00009 1.00139 D26 -0.97528 0.00001 0.00002 0.00002 0.00005 -0.97523 D27 -2.99494 0.00001 0.00015 0.00001 0.00016 -2.99479 D28 1.16183 0.00000 0.00007 -0.00001 0.00006 1.16189 D29 1.04190 0.00001 0.00001 0.00008 0.00008 1.04199 D30 -0.97776 0.00001 0.00013 0.00006 0.00019 -0.97757 D31 -3.10417 0.00000 0.00005 0.00004 0.00009 -3.10408 D32 -3.11585 0.00001 0.00003 0.00004 0.00008 -3.11577 D33 1.14768 0.00001 0.00016 0.00003 0.00019 1.14786 D34 -0.97874 0.00000 0.00008 0.00001 0.00009 -0.97865 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10802 0.00000 0.00006 -0.00004 0.00002 2.10804 D37 -2.10137 0.00000 0.00002 -0.00005 -0.00003 -2.10140 D38 -2.10801 0.00000 -0.00006 0.00004 -0.00002 -2.10804 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07381 -0.00001 -0.00005 -0.00001 -0.00006 2.07375 D41 2.10137 0.00000 -0.00001 0.00005 0.00003 2.10140 D42 -2.07380 0.00001 0.00005 0.00001 0.00005 -2.07375 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96054 0.00000 -0.00003 0.00000 -0.00003 -0.96056 D45 1.04718 0.00001 0.00001 0.00008 0.00009 1.04727 D46 -3.11634 0.00001 0.00003 0.00010 0.00013 -3.11621 D47 -3.08003 0.00000 -0.00007 0.00006 -0.00001 -3.08004 D48 -1.07231 0.00001 -0.00003 0.00014 0.00010 -1.07221 D49 1.04735 0.00001 -0.00001 0.00015 0.00015 1.04749 D50 1.15432 -0.00001 -0.00006 0.00000 -0.00007 1.15425 D51 -3.12115 0.00000 -0.00003 0.00007 0.00005 -3.12110 D52 -1.00148 0.00000 0.00000 0.00009 0.00009 -1.00140 D53 0.97528 -0.00001 -0.00002 -0.00002 -0.00005 0.97523 D54 2.99494 -0.00001 -0.00015 -0.00001 -0.00016 2.99479 D55 -1.16183 0.00000 -0.00007 0.00001 -0.00006 -1.16189 D56 -1.04190 -0.00001 -0.00001 -0.00007 -0.00008 -1.04199 D57 0.97776 -0.00001 -0.00013 -0.00006 -0.00019 0.97757 D58 3.10417 0.00000 -0.00005 -0.00004 -0.00009 3.10408 D59 3.11584 -0.00001 -0.00003 -0.00004 -0.00008 3.11577 D60 -1.14768 -0.00001 -0.00016 -0.00003 -0.00019 -1.14786 D61 0.97874 0.00000 -0.00008 -0.00001 -0.00009 0.97865 D62 0.02244 0.00000 -0.00022 0.00031 0.00009 0.02253 D63 -3.13516 0.00000 -0.00012 0.00033 0.00020 -3.13496 D64 -0.02244 0.00000 0.00022 -0.00031 -0.00009 -0.02253 D65 3.13516 0.00000 0.00013 -0.00033 -0.00020 3.13496 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.11817 0.00000 -0.00023 0.00007 -0.00016 2.11802 D68 -2.12045 0.00000 -0.00010 -0.00003 -0.00012 -2.12057 D69 -2.11817 0.00000 0.00023 -0.00008 0.00015 -2.11802 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.04456 0.00000 0.00013 -0.00010 0.00003 2.04459 D72 2.12045 0.00000 0.00010 0.00002 0.00012 2.12058 D73 -2.04456 0.00000 -0.00013 0.00010 -0.00003 -2.04459 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.08899 0.00001 0.00024 -0.00018 0.00006 -2.08893 D76 1.07240 0.00000 0.00013 -0.00021 -0.00008 1.07232 D77 -0.01333 0.00000 0.00013 -0.00018 -0.00005 -0.01338 D78 -3.13513 0.00000 0.00001 -0.00021 -0.00019 -3.13532 D79 2.06000 -0.00001 0.00018 -0.00027 -0.00009 2.05991 D80 -1.06180 -0.00001 0.00006 -0.00029 -0.00023 -1.06203 D81 2.08899 -0.00001 -0.00024 0.00018 -0.00006 2.08893 D82 -1.07240 0.00000 -0.00013 0.00021 0.00008 -1.07233 D83 0.01333 0.00000 -0.00013 0.00018 0.00005 0.01338 D84 3.13513 0.00000 -0.00002 0.00020 0.00019 3.13532 D85 -2.06000 0.00001 -0.00018 0.00027 0.00009 -2.05991 D86 1.06180 0.00001 -0.00007 0.00029 0.00022 1.06203 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-4.906596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3441 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.535 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.5361 -DE/DX = 0.0001 ! ! R8 R(3,20) 1.1181 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5254 -DE/DX = 0.0 ! ! R10 R(4,16) 1.1207 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1192 -DE/DX = 0.0 ! ! R12 R(5,6) 1.535 -DE/DX = 0.0001 ! ! R13 R(5,18) 1.1207 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1192 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5361 -DE/DX = 0.0001 ! ! R16 R(6,23) 1.1181 -DE/DX = 0.0 ! ! R17 R(7,10) 1.3984 -DE/DX = 0.0 ! ! R18 R(7,12) 1.3984 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5493 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5109 -DE/DX = 0.0 ! ! R21 R(8,14) 1.121 -DE/DX = 0.0 ! ! R22 R(9,12) 1.5109 -DE/DX = 0.0 ! ! R23 R(9,15) 1.121 -DE/DX = 0.0 ! ! R24 R(10,11) 1.2199 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2302 -DE/DX = 0.0 ! ! A2 A(2,1,22) 126.1011 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.6646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2302 -DE/DX = 0.0 ! ! A5 A(1,2,21) 126.1011 -DE/DX = 0.0 ! ! A6 A(3,2,21) 119.6646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4737 -DE/DX = 0.0 ! ! A8 A(2,3,9) 106.638 -DE/DX = 0.0 ! ! A9 A(2,3,20) 112.6465 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6618 -DE/DX = 0.0 ! ! A11 A(4,3,20) 110.8887 -DE/DX = 0.0 ! ! A12 A(9,3,20) 110.3475 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.0693 -DE/DX = 0.0 ! ! A14 A(3,4,16) 109.3164 -DE/DX = 0.0 ! ! A15 A(3,4,17) 109.0509 -DE/DX = 0.0 ! ! A16 A(5,4,16) 110.4149 -DE/DX = 0.0 ! ! A17 A(5,4,17) 110.3374 -DE/DX = 0.0 ! ! A18 A(16,4,17) 107.6013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.0692 -DE/DX = 0.0 ! ! A20 A(4,5,18) 110.4149 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.3374 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.3165 -DE/DX = 0.0 ! ! A23 A(6,5,19) 109.0509 -DE/DX = 0.0 ! ! A24 A(18,5,19) 107.6013 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.4737 -DE/DX = 0.0 ! ! A26 A(1,6,8) 106.638 -DE/DX = 0.0 ! ! A27 A(1,6,23) 112.6465 -DE/DX = 0.0 ! ! A28 A(5,6,8) 108.6618 -DE/DX = 0.0 ! ! A29 A(5,6,23) 110.8887 -DE/DX = 0.0 ! ! A30 A(8,6,23) 110.3475 -DE/DX = 0.0 ! ! A31 A(10,7,12) 109.6381 -DE/DX = 0.0 ! ! A32 A(6,8,9) 109.5821 -DE/DX = 0.0 ! ! A33 A(6,8,10) 113.1935 -DE/DX = 0.0 ! ! A34 A(6,8,14) 109.6907 -DE/DX = 0.0 ! ! A35 A(9,8,10) 104.1114 -DE/DX = 0.0 ! ! A36 A(9,8,14) 111.2849 -DE/DX = 0.0 ! ! A37 A(10,8,14) 108.892 -DE/DX = 0.0 ! ! A38 A(3,9,8) 109.5821 -DE/DX = 0.0 ! ! A39 A(3,9,12) 113.1935 -DE/DX = 0.0 ! ! A40 A(3,9,15) 109.6907 -DE/DX = 0.0 ! ! A41 A(8,9,12) 104.1114 -DE/DX = 0.0 ! ! A42 A(8,9,15) 111.2849 -DE/DX = 0.0 ! ! A43 A(12,9,15) 108.892 -DE/DX = 0.0 ! ! A44 A(7,10,8) 111.0616 -DE/DX = 0.0 ! ! A45 A(7,10,11) 115.7028 -DE/DX = 0.0 ! ! A46 A(8,10,11) 133.2272 -DE/DX = 0.0 ! ! A47 A(7,12,9) 111.0616 -DE/DX = 0.0 ! ! A48 A(7,12,13) 115.7028 -DE/DX = 0.0 ! ! A49 A(9,12,13) 133.2271 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) -179.2662 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.2662 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.5757 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -58.796 -DE/DX = 0.0 ! ! D7 D(2,1,6,23) -179.9877 -DE/DX = 0.0 ! ! D8 D(22,1,6,5) -121.742 -DE/DX = 0.0 ! ! D9 D(22,1,6,8) 121.8864 -DE/DX = 0.0 ! ! D10 D(22,1,6,23) 0.6946 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.5756 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.796 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 179.9877 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 121.742 -DE/DX = 0.0 ! ! D15 D(21,2,3,9) -121.8864 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) -0.6946 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 55.0346 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 176.4726 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -66.1378 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -59.9991 -DE/DX = 0.0 ! ! D21 D(9,3,4,16) 61.4389 -DE/DX = 0.0 ! ! D22 D(9,3,4,17) 178.8285 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) 178.5531 -DE/DX = 0.0 ! ! D24 D(20,3,4,16) -60.0089 -DE/DX = 0.0 ! ! D25 D(20,3,4,17) 57.3807 -DE/DX = 0.0 ! ! D26 D(2,3,9,8) -55.8793 -DE/DX = 0.0 ! ! D27 D(2,3,9,12) -171.5976 -DE/DX = 0.0 ! ! D28 D(2,3,9,15) 66.568 -DE/DX = 0.0 ! ! D29 D(4,3,9,8) 59.6967 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -56.0216 -DE/DX = 0.0 ! ! D31 D(4,3,9,15) -177.856 -DE/DX = 0.0 ! ! D32 D(20,3,9,8) -178.5248 -DE/DX = 0.0 ! ! D33 D(20,3,9,12) 65.757 -DE/DX = 0.0 ! ! D34 D(20,3,9,15) -56.0774 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) 120.7804 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -120.3994 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -120.7802 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) 0.0001 -DE/DX = 0.0 ! ! D40 D(16,4,5,19) 118.8203 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 120.3996 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) -118.82 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) 0.0002 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -55.0348 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 59.999 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) -178.5532 -DE/DX = 0.0 ! ! D47 D(18,5,6,1) -176.4728 -DE/DX = 0.0 ! ! D48 D(18,5,6,8) -61.4391 -DE/DX = 0.0 ! ! D49 D(18,5,6,23) 60.0087 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 66.1376 -DE/DX = 0.0 ! ! D51 D(19,5,6,8) -178.8286 -DE/DX = 0.0 ! ! D52 D(19,5,6,23) -57.3808 -DE/DX = 0.0 ! ! D53 D(1,6,8,9) 55.8793 -DE/DX = 0.0 ! ! D54 D(1,6,8,10) 171.5976 -DE/DX = 0.0 ! ! D55 D(1,6,8,14) -66.5681 -DE/DX = 0.0 ! ! D56 D(5,6,8,9) -59.6967 -DE/DX = 0.0 ! ! D57 D(5,6,8,10) 56.0216 -DE/DX = 0.0 ! ! D58 D(5,6,8,14) 177.856 -DE/DX = 0.0 ! ! D59 D(23,6,8,9) 178.5247 -DE/DX = 0.0 ! ! D60 D(23,6,8,10) -65.757 -DE/DX = 0.0 ! ! D61 D(23,6,8,14) 56.0774 -DE/DX = 0.0 ! ! D62 D(12,7,10,8) 1.2857 -DE/DX = 0.0 ! ! D63 D(12,7,10,11) -179.6316 -DE/DX = 0.0 ! ! D64 D(10,7,12,9) -1.2856 -DE/DX = 0.0 ! ! D65 D(10,7,12,13) 179.6315 -DE/DX = 0.0 ! ! D66 D(6,8,9,3) 0.0 -DE/DX = 0.0 ! ! D67 D(6,8,9,12) 121.3624 -DE/DX = 0.0 ! ! D68 D(6,8,9,15) -121.4929 -DE/DX = 0.0 ! ! D69 D(10,8,9,3) -121.3624 -DE/DX = 0.0 ! ! D70 D(10,8,9,12) 0.0 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) 117.1447 -DE/DX = 0.0 ! ! D72 D(14,8,9,3) 121.493 -DE/DX = 0.0 ! ! D73 D(14,8,9,12) -117.1446 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) 0.0001 -DE/DX = 0.0 ! ! D75 D(6,8,10,7) -119.6901 -DE/DX = 0.0 ! ! D76 D(6,8,10,11) 61.4442 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) -0.7638 -DE/DX = 0.0 ! ! D78 D(9,8,10,11) -179.6295 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) 118.029 -DE/DX = 0.0 ! ! D80 D(14,8,10,11) -60.8367 -DE/DX = 0.0 ! ! D81 D(3,9,12,7) 119.6901 -DE/DX = 0.0 ! ! D82 D(3,9,12,13) -61.4441 -DE/DX = 0.0 ! ! D83 D(8,9,12,7) 0.7637 -DE/DX = 0.0 ! ! D84 D(8,9,12,13) 179.6295 -DE/DX = 0.0 ! ! D85 D(15,9,12,7) -118.0291 -DE/DX = 0.0 ! ! D86 D(15,9,12,13) 60.8367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033806 0.639355 -0.000451 2 6 0 -0.033853 -0.704720 -0.000403 3 6 0 -1.250372 -1.322068 0.633780 4 6 0 -1.337454 -0.795260 2.072947 5 6 0 -1.337400 0.730134 2.072893 6 6 0 -1.250282 1.256833 0.633688 7 8 0 -4.518585 -0.032496 0.817790 8 6 0 -2.465334 0.742028 -0.152497 9 6 0 -2.465388 -0.807234 -0.152442 10 6 0 -3.785332 1.110469 0.483682 11 8 0 -4.322495 2.176209 0.736173 12 6 0 -3.785412 -1.175537 0.483762 13 8 0 -4.322650 -2.241221 0.736329 14 1 0 -2.439574 1.148903 -1.196684 15 1 0 -2.439655 -1.214184 -1.196600 16 1 0 -2.270611 -1.186110 2.554941 17 1 0 -0.466064 -1.184238 2.657703 18 1 0 -2.270527 1.121087 2.554861 19 1 0 -0.465979 1.119092 2.657618 20 1 0 -1.223110 -2.439770 0.619338 21 1 0 0.754486 -1.348849 -0.398597 22 1 0 0.754578 1.283400 -0.398691 23 1 0 -1.222942 2.374532 0.619166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344074 0.000000 3 C 2.393629 1.504402 0.000000 4 C 2.838415 2.450787 1.535028 0.000000 5 C 2.450786 2.838414 2.508017 1.525394 0.000000 6 C 1.504402 2.393629 2.578901 2.508017 1.535028 7 O 4.608052 4.608052 3.518248 3.503829 3.503830 8 C 2.438440 2.833427 2.520884 2.930523 2.494942 9 C 2.833427 2.438440 1.536054 2.494942 2.930525 10 C 3.811861 4.195574 3.516502 3.485638 2.943233 11 O 4.614910 5.218692 4.656862 4.418944 3.576136 12 C 4.195575 3.811861 2.543699 2.943233 3.485640 13 O 5.218692 4.614910 3.208466 3.576136 4.418945 14 H 2.734654 3.264123 3.297043 3.960419 3.475671 15 H 3.264121 2.734653 2.185480 3.475670 3.960420 16 H 3.855600 3.429957 2.179503 1.120653 2.185234 17 H 3.252402 2.735374 2.174948 1.119180 2.183128 18 H 3.429957 3.855600 3.271127 2.185234 1.120653 19 H 2.735371 3.252399 3.266566 2.183128 1.119181 20 H 3.358510 2.192900 1.118128 2.197832 3.489151 21 H 2.175518 1.093133 2.255211 3.284997 3.847911 22 H 1.093133 2.175518 3.445908 3.847912 3.284997 23 H 2.192900 3.358510 3.696731 3.489151 2.197832 6 7 8 9 10 6 C 0.000000 7 O 3.518248 0.000000 8 C 1.536054 2.399413 0.000000 9 C 2.520884 2.399413 1.549262 0.000000 10 C 2.543699 1.398449 1.510916 2.413398 0.000000 11 O 3.208466 2.218894 2.509115 3.624833 1.219876 12 C 3.516503 1.398449 2.413398 1.510916 2.286007 13 O 4.656863 2.218895 3.624833 2.509115 3.403876 14 H 2.185481 3.126675 1.120953 2.217561 2.153177 15 H 3.297043 3.126676 2.217561 1.120953 3.168313 16 H 3.271125 3.066252 3.329543 2.740695 3.443657 17 H 3.266567 4.597250 3.950292 3.469343 4.583622 18 H 2.179503 3.066257 2.740697 3.329547 2.566034 19 H 2.174947 4.597253 3.469343 3.950292 3.967893 20 H 3.696731 4.085890 3.501812 2.191820 4.380363 21 H 3.445909 5.569350 3.847021 3.274374 5.237997 22 H 2.255211 5.569350 3.274374 3.847021 4.628096 23 H 1.118128 4.085891 2.191819 3.501812 2.860429 11 12 13 14 15 11 O 0.000000 12 C 3.403876 0.000000 13 O 4.417431 1.219876 0.000000 14 H 2.887332 3.168312 4.333065 0.000000 15 H 4.333066 2.153177 2.887332 2.363087 0.000000 16 H 4.338587 2.566031 2.937937 4.422163 3.755453 17 H 5.464151 3.967892 4.436457 4.918799 4.330313 18 H 2.937939 3.443662 4.338593 3.755455 4.422166 19 H 4.436459 4.583624 5.464153 4.330313 4.918798 20 H 5.561214 2.860430 3.108095 4.201939 2.505928 21 H 6.284065 4.628096 5.278418 4.132520 3.295069 22 H 5.278418 5.237997 6.284065 3.295070 4.132519 23 H 3.108095 4.380363 5.561214 2.505927 4.201938 16 17 18 19 20 16 H 0.000000 17 H 1.807472 0.000000 18 H 2.307197 2.929366 0.000000 19 H 2.929368 2.303330 1.807472 0.000000 20 H 2.532880 2.510858 4.186052 4.170531 0.000000 21 H 4.230968 3.295119 4.896346 4.113480 2.477335 22 H 4.896346 4.113484 4.230967 3.295116 4.337007 23 H 4.186050 4.170533 2.532879 2.510858 4.814302 21 22 23 21 H 0.000000 22 H 2.632249 0.000000 23 H 4.337007 2.477335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342850 0.672036 -0.660521 2 6 0 2.342849 -0.672038 -0.660520 3 6 0 1.122922 -1.289451 -0.032982 4 6 0 1.027999 -0.762696 1.405709 5 6 0 1.028001 0.762697 1.405709 6 6 0 1.122923 1.289450 -0.032983 7 8 0 -2.146287 0.000000 0.133304 8 6 0 -0.087819 0.774631 -0.825780 9 6 0 -0.087820 -0.774631 -0.825780 10 6 0 -1.411269 1.143004 -0.196773 11 8 0 -1.949835 2.208716 0.052830 12 6 0 -1.411270 -1.143003 -0.196774 13 8 0 -1.949836 -2.208715 0.052831 14 1 0 -0.056397 1.181543 -1.869797 15 1 0 -0.056396 -1.181544 -1.869797 16 1 0 0.092249 -1.153597 1.882609 17 1 0 1.896211 -1.151665 1.995179 18 1 0 0.092253 1.153600 1.882610 19 1 0 1.896216 1.151665 1.995176 20 1 0 1.150302 -2.407151 -0.047315 21 1 0 3.133364 -1.316126 -1.054446 22 1 0 3.133365 1.316123 -1.054447 23 1 0 1.150302 2.407151 -0.047317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962185 0.9031756 0.6743841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59345 -1.48294 -1.45387 -1.37370 -1.21543 Alpha occ. eigenvalues -- -1.21102 -1.17973 -0.97502 -0.90161 -0.87240 Alpha occ. eigenvalues -- -0.84117 -0.79482 -0.69156 -0.68125 -0.66653 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59975 -0.58577 -0.56733 Alpha occ. eigenvalues -- -0.55268 -0.54985 -0.53139 -0.51673 -0.51228 Alpha occ. eigenvalues -- -0.50697 -0.48910 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14483 0.14961 0.15744 0.16063 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164485 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066972 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.249342 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136913 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136913 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.694764 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.254955 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694764 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.254955 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857642 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857642 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902770 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901350 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902770 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901350 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.877487 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854440 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854440 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877487 Mulliken atomic charges: 1 1 C -0.163550 2 C -0.163550 3 C -0.066972 4 C -0.164485 5 C -0.164485 6 C -0.066972 7 O -0.249342 8 C -0.136913 9 C -0.136913 10 C 0.305236 11 O -0.254955 12 C 0.305236 13 O -0.254955 14 H 0.142358 15 H 0.142358 16 H 0.097230 17 H 0.098650 18 H 0.097230 19 H 0.098650 20 H 0.122513 21 H 0.145560 22 H 0.145560 23 H 0.122513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017990 2 C -0.017990 3 C 0.055541 4 C 0.031395 5 C 0.031395 6 C 0.055541 7 O -0.249342 8 C 0.005444 9 C 0.005444 10 C 0.305236 11 O -0.254955 12 C 0.305236 13 O -0.254955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9904 Y= 0.0000 Z= -1.6543 Tot= 5.2575 N-N= 4.753757801084D+02 E-N=-8.523612829223D+02 KE=-4.740267403902D+01 1|1|UNPC-CHWS-276|FOpt|RAM1|ZDO|C10H10O3|LKB110|05-Feb-2013|0||# opt f req am1 geom=connectivity||TS2_IRC_minimise||0,1|C,-0.0338058571,0.639 3547064,-0.0004509816|C,-0.0338529482,-0.7047196732,-0.0004028393|C,-1 .2503719986,-1.322067612,0.6337802975|C,-1.3374544917,-0.7952595212,2. 0729474629|C,-1.3373996499,0.7301341669,2.0728931226|C,-1.2502816599,1 .2568333294,0.6336881602|O,-4.5185845198,-0.0324963969,0.8177903694|C, -2.4653336994,0.7420284354,-0.15249681|C,-2.4653879195,-0.807233622,-0 .1524420682|C,-3.7853320022,1.1104694727,0.4836822026|O,-4.3224953329, 2.1762091754,0.7361725726|C,-3.7854123556,-1.1755371523,0.4837622639|O ,-4.3226498541,-2.2412214685,0.7363286693|H,-2.4395736659,1.1489029008 ,-1.1966836688|H,-2.4396550676,-1.2141841867,-1.196599876|H,-2.2706113 971,-1.1861103579,2.5549411704|H,-0.4660638533,-1.184238177,2.65770285 07|H,-2.270527006,1.1210867466,2.554861198|H,-0.4659793317,1.119091785 ,2.6576184114|H,-1.2231099887,-2.4397695109,0.6193383678|H,0.754486065 3,-1.3488488178,-0.3985969999|H,0.7545782951,1.2834000507,-0.398691338 4|H,-1.2229415413,2.3745322771,0.6191663429||Version=EM64W-G09RevC.01| State=1-A|HF=-0.1599094|RMSD=6.104e-009|RMSF=1.528e-005|Dipole=1.95980 88,-0.0000917,-0.6615112|PG=C01 [X(C10H10O3)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:19:28 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS2_IRC_minimise.chk ---------------- TS2_IRC_minimise ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0338058571,0.6393547064,-0.0004509816 C,0,-0.0338529482,-0.7047196732,-0.0004028393 C,0,-1.2503719986,-1.322067612,0.6337802975 C,0,-1.3374544917,-0.7952595212,2.0729474629 C,0,-1.3373996499,0.7301341669,2.0728931226 C,0,-1.2502816599,1.2568333294,0.6336881602 O,0,-4.5185845198,-0.0324963969,0.8177903694 C,0,-2.4653336994,0.7420284354,-0.15249681 C,0,-2.4653879195,-0.807233622,-0.1524420682 C,0,-3.7853320022,1.1104694727,0.4836822026 O,0,-4.3224953329,2.1762091754,0.7361725726 C,0,-3.7854123556,-1.1755371523,0.4837622639 O,0,-4.3226498541,-2.2412214685,0.7363286693 H,0,-2.4395736659,1.1489029008,-1.1966836688 H,0,-2.4396550676,-1.2141841867,-1.196599876 H,0,-2.2706113971,-1.1861103579,2.5549411704 H,0,-0.4660638533,-1.184238177,2.6577028507 H,0,-2.270527006,1.1210867466,2.554861198 H,0,-0.4659793317,1.119091785,2.6576184114 H,0,-1.2231099887,-2.4397695109,0.6193383678 H,0,0.7544860653,-1.3488488178,-0.3985969999 H,0,0.7545782951,1.2834000507,-0.3986913384 H,0,-1.2229415413,2.3745322771,0.6191663429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3441 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5044 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5044 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.535 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5361 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1181 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5254 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.1207 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1192 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.535 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.1207 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1192 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.5361 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1181 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.3984 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.3984 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.5493 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.5109 calculate D2E/DX2 analytically ! ! R21 R(8,14) 1.121 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.5109 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.121 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.2302 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 126.1011 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 119.6646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.2302 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 126.1011 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 119.6646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.4737 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 106.638 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 112.6465 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.6618 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 110.8887 calculate D2E/DX2 analytically ! ! A12 A(9,3,20) 110.3475 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.0693 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 109.3164 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 109.0509 calculate D2E/DX2 analytically ! ! A16 A(5,4,16) 110.4149 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 110.3374 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 107.6013 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.0692 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 110.4149 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 110.3374 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.3165 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.0509 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 107.6013 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.4737 calculate D2E/DX2 analytically ! ! A26 A(1,6,8) 106.638 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 112.6465 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 108.6618 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 110.8887 calculate D2E/DX2 analytically ! ! A30 A(8,6,23) 110.3475 calculate D2E/DX2 analytically ! ! A31 A(10,7,12) 109.6381 calculate D2E/DX2 analytically ! ! A32 A(6,8,9) 109.5821 calculate D2E/DX2 analytically ! ! A33 A(6,8,10) 113.1935 calculate D2E/DX2 analytically ! ! A34 A(6,8,14) 109.6907 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 104.1114 calculate D2E/DX2 analytically ! ! A36 A(9,8,14) 111.2849 calculate D2E/DX2 analytically ! ! A37 A(10,8,14) 108.892 calculate D2E/DX2 analytically ! ! A38 A(3,9,8) 109.5821 calculate D2E/DX2 analytically ! ! A39 A(3,9,12) 113.1935 calculate D2E/DX2 analytically ! ! A40 A(3,9,15) 109.6907 calculate D2E/DX2 analytically ! ! A41 A(8,9,12) 104.1114 calculate D2E/DX2 analytically ! ! A42 A(8,9,15) 111.2849 calculate D2E/DX2 analytically ! ! A43 A(12,9,15) 108.892 calculate D2E/DX2 analytically ! ! A44 A(7,10,8) 111.0616 calculate D2E/DX2 analytically ! ! A45 A(7,10,11) 115.7028 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 133.2272 calculate D2E/DX2 analytically ! ! A47 A(7,12,9) 111.0616 calculate D2E/DX2 analytically ! ! A48 A(7,12,13) 115.7028 calculate D2E/DX2 analytically ! ! A49 A(9,12,13) 133.2271 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) -179.2662 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 179.2662 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.5757 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -58.796 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,23) -179.9877 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,5) -121.742 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,8) 121.8864 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,23) 0.6946 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.5756 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 58.796 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 179.9877 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) 121.742 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,9) -121.8864 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,20) -0.6946 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 55.0346 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,16) 176.4726 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) -66.1378 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -59.9991 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,16) 61.4389 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,17) 178.8285 calculate D2E/DX2 analytically ! ! D23 D(20,3,4,5) 178.5531 calculate D2E/DX2 analytically ! ! D24 D(20,3,4,16) -60.0089 calculate D2E/DX2 analytically ! ! D25 D(20,3,4,17) 57.3807 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,8) -55.8793 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,12) -171.5976 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,15) 66.568 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,8) 59.6967 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,12) -56.0216 calculate D2E/DX2 analytically ! ! D31 D(4,3,9,15) -177.856 calculate D2E/DX2 analytically ! ! D32 D(20,3,9,8) -178.5248 calculate D2E/DX2 analytically ! ! D33 D(20,3,9,12) 65.757 calculate D2E/DX2 analytically ! ! D34 D(20,3,9,15) -56.0774 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) 120.7804 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -120.3994 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -120.7802 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,18) 0.0001 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,19) 118.8203 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 120.3996 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) -118.82 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) 0.0002 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -55.0348 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 59.999 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) -178.5532 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,1) -176.4728 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,8) -61.4391 calculate D2E/DX2 analytically ! ! D49 D(18,5,6,23) 60.0087 calculate D2E/DX2 analytically ! ! D50 D(19,5,6,1) 66.1376 calculate D2E/DX2 analytically ! ! D51 D(19,5,6,8) -178.8286 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,23) -57.3808 calculate D2E/DX2 analytically ! ! D53 D(1,6,8,9) 55.8793 calculate D2E/DX2 analytically ! ! D54 D(1,6,8,10) 171.5976 calculate D2E/DX2 analytically ! ! D55 D(1,6,8,14) -66.5681 calculate D2E/DX2 analytically ! ! D56 D(5,6,8,9) -59.6967 calculate D2E/DX2 analytically ! ! D57 D(5,6,8,10) 56.0216 calculate D2E/DX2 analytically ! ! D58 D(5,6,8,14) 177.856 calculate D2E/DX2 analytically ! ! D59 D(23,6,8,9) 178.5247 calculate D2E/DX2 analytically ! ! D60 D(23,6,8,10) -65.757 calculate D2E/DX2 analytically ! ! D61 D(23,6,8,14) 56.0774 calculate D2E/DX2 analytically ! ! D62 D(12,7,10,8) 1.2857 calculate D2E/DX2 analytically ! ! D63 D(12,7,10,11) -179.6316 calculate D2E/DX2 analytically ! ! D64 D(10,7,12,9) -1.2856 calculate D2E/DX2 analytically ! ! D65 D(10,7,12,13) 179.6315 calculate D2E/DX2 analytically ! ! D66 D(6,8,9,3) 0.0 calculate D2E/DX2 analytically ! ! D67 D(6,8,9,12) 121.3624 calculate D2E/DX2 analytically ! ! D68 D(6,8,9,15) -121.4929 calculate D2E/DX2 analytically ! ! D69 D(10,8,9,3) -121.3624 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,12) 0.0 calculate D2E/DX2 analytically ! ! D71 D(10,8,9,15) 117.1447 calculate D2E/DX2 analytically ! ! D72 D(14,8,9,3) 121.493 calculate D2E/DX2 analytically ! ! D73 D(14,8,9,12) -117.1446 calculate D2E/DX2 analytically ! ! D74 D(14,8,9,15) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(6,8,10,7) -119.6901 calculate D2E/DX2 analytically ! ! D76 D(6,8,10,11) 61.4442 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,7) -0.7638 calculate D2E/DX2 analytically ! ! D78 D(9,8,10,11) -179.6295 calculate D2E/DX2 analytically ! ! D79 D(14,8,10,7) 118.029 calculate D2E/DX2 analytically ! ! D80 D(14,8,10,11) -60.8367 calculate D2E/DX2 analytically ! ! D81 D(3,9,12,7) 119.6901 calculate D2E/DX2 analytically ! ! D82 D(3,9,12,13) -61.4441 calculate D2E/DX2 analytically ! ! D83 D(8,9,12,7) 0.7637 calculate D2E/DX2 analytically ! ! D84 D(8,9,12,13) 179.6295 calculate D2E/DX2 analytically ! ! D85 D(15,9,12,7) -118.0291 calculate D2E/DX2 analytically ! ! D86 D(15,9,12,13) 60.8367 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 -0.033806 0.639355 -0.000451 2 6 0 -0.033853 -0.704720 -0.000403 3 6 0 -1.250372 -1.322068 0.633780 4 6 0 -1.337454 -0.795260 2.072947 5 6 0 -1.337400 0.730134 2.072893 6 6 0 -1.250282 1.256833 0.633688 7 8 0 -4.518585 -0.032496 0.817790 8 6 0 -2.465334 0.742028 -0.152497 9 6 0 -2.465388 -0.807234 -0.152442 10 6 0 -3.785332 1.110469 0.483682 11 8 0 -4.322495 2.176209 0.736173 12 6 0 -3.785412 -1.175537 0.483762 13 8 0 -4.322650 -2.241221 0.736329 14 1 0 -2.439574 1.148903 -1.196684 15 1 0 -2.439655 -1.214184 -1.196600 16 1 0 -2.270611 -1.186110 2.554941 17 1 0 -0.466064 -1.184238 2.657703 18 1 0 -2.270527 1.121087 2.554861 19 1 0 -0.465979 1.119092 2.657618 20 1 0 -1.223110 -2.439770 0.619338 21 1 0 0.754486 -1.348849 -0.398597 22 1 0 0.754578 1.283400 -0.398691 23 1 0 -1.222942 2.374532 0.619166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344074 0.000000 3 C 2.393629 1.504402 0.000000 4 C 2.838415 2.450787 1.535028 0.000000 5 C 2.450786 2.838414 2.508017 1.525394 0.000000 6 C 1.504402 2.393629 2.578901 2.508017 1.535028 7 O 4.608052 4.608052 3.518248 3.503829 3.503830 8 C 2.438440 2.833427 2.520884 2.930523 2.494942 9 C 2.833427 2.438440 1.536054 2.494942 2.930525 10 C 3.811861 4.195574 3.516502 3.485638 2.943233 11 O 4.614910 5.218692 4.656862 4.418944 3.576136 12 C 4.195575 3.811861 2.543699 2.943233 3.485640 13 O 5.218692 4.614910 3.208466 3.576136 4.418945 14 H 2.734654 3.264123 3.297043 3.960419 3.475671 15 H 3.264121 2.734653 2.185480 3.475670 3.960420 16 H 3.855600 3.429957 2.179503 1.120653 2.185234 17 H 3.252402 2.735374 2.174948 1.119180 2.183128 18 H 3.429957 3.855600 3.271127 2.185234 1.120653 19 H 2.735371 3.252399 3.266566 2.183128 1.119181 20 H 3.358510 2.192900 1.118128 2.197832 3.489151 21 H 2.175518 1.093133 2.255211 3.284997 3.847911 22 H 1.093133 2.175518 3.445908 3.847912 3.284997 23 H 2.192900 3.358510 3.696731 3.489151 2.197832 6 7 8 9 10 6 C 0.000000 7 O 3.518248 0.000000 8 C 1.536054 2.399413 0.000000 9 C 2.520884 2.399413 1.549262 0.000000 10 C 2.543699 1.398449 1.510916 2.413398 0.000000 11 O 3.208466 2.218894 2.509115 3.624833 1.219876 12 C 3.516503 1.398449 2.413398 1.510916 2.286007 13 O 4.656863 2.218895 3.624833 2.509115 3.403876 14 H 2.185481 3.126675 1.120953 2.217561 2.153177 15 H 3.297043 3.126676 2.217561 1.120953 3.168313 16 H 3.271125 3.066252 3.329543 2.740695 3.443657 17 H 3.266567 4.597250 3.950292 3.469343 4.583622 18 H 2.179503 3.066257 2.740697 3.329547 2.566034 19 H 2.174947 4.597253 3.469343 3.950292 3.967893 20 H 3.696731 4.085890 3.501812 2.191820 4.380363 21 H 3.445909 5.569350 3.847021 3.274374 5.237997 22 H 2.255211 5.569350 3.274374 3.847021 4.628096 23 H 1.118128 4.085891 2.191819 3.501812 2.860429 11 12 13 14 15 11 O 0.000000 12 C 3.403876 0.000000 13 O 4.417431 1.219876 0.000000 14 H 2.887332 3.168312 4.333065 0.000000 15 H 4.333066 2.153177 2.887332 2.363087 0.000000 16 H 4.338587 2.566031 2.937937 4.422163 3.755453 17 H 5.464151 3.967892 4.436457 4.918799 4.330313 18 H 2.937939 3.443662 4.338593 3.755455 4.422166 19 H 4.436459 4.583624 5.464153 4.330313 4.918798 20 H 5.561214 2.860430 3.108095 4.201939 2.505928 21 H 6.284065 4.628096 5.278418 4.132520 3.295069 22 H 5.278418 5.237997 6.284065 3.295070 4.132519 23 H 3.108095 4.380363 5.561214 2.505927 4.201938 16 17 18 19 20 16 H 0.000000 17 H 1.807472 0.000000 18 H 2.307197 2.929366 0.000000 19 H 2.929368 2.303330 1.807472 0.000000 20 H 2.532880 2.510858 4.186052 4.170531 0.000000 21 H 4.230968 3.295119 4.896346 4.113480 2.477335 22 H 4.896346 4.113484 4.230967 3.295116 4.337007 23 H 4.186050 4.170533 2.532879 2.510858 4.814302 21 22 23 21 H 0.000000 22 H 2.632249 0.000000 23 H 4.337007 2.477335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342850 0.672036 -0.660521 2 6 0 2.342849 -0.672038 -0.660520 3 6 0 1.122922 -1.289451 -0.032982 4 6 0 1.027999 -0.762696 1.405709 5 6 0 1.028001 0.762697 1.405709 6 6 0 1.122923 1.289450 -0.032983 7 8 0 -2.146287 0.000000 0.133304 8 6 0 -0.087819 0.774631 -0.825780 9 6 0 -0.087820 -0.774631 -0.825780 10 6 0 -1.411269 1.143004 -0.196773 11 8 0 -1.949835 2.208716 0.052830 12 6 0 -1.411270 -1.143003 -0.196774 13 8 0 -1.949836 -2.208715 0.052831 14 1 0 -0.056397 1.181543 -1.869797 15 1 0 -0.056396 -1.181544 -1.869797 16 1 0 0.092249 -1.153597 1.882609 17 1 0 1.896211 -1.151665 1.995179 18 1 0 0.092253 1.153600 1.882610 19 1 0 1.896216 1.151665 1.995176 20 1 0 1.150302 -2.407151 -0.047315 21 1 0 3.133364 -1.316126 -1.054446 22 1 0 3.133365 1.316123 -1.054447 23 1 0 1.150302 2.407151 -0.047317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962185 0.9031756 0.6743841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3757801084 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\TS2_IRC_minimise.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909368857 A.U. after 2 cycles Convg = 0.6913D-09 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59345 -1.48294 -1.45387 -1.37370 -1.21543 Alpha occ. eigenvalues -- -1.21102 -1.17973 -0.97502 -0.90161 -0.87240 Alpha occ. eigenvalues -- -0.84117 -0.79482 -0.69156 -0.68125 -0.66653 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59975 -0.58577 -0.56733 Alpha occ. eigenvalues -- -0.55268 -0.54985 -0.53139 -0.51673 -0.51228 Alpha occ. eigenvalues -- -0.50697 -0.48910 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14483 0.14961 0.15744 0.16063 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164485 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066972 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.249342 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136913 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136913 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.694764 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.254955 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694764 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.254955 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857642 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857642 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902770 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901350 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902770 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901350 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.877487 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854440 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854440 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877487 Mulliken atomic charges: 1 1 C -0.163550 2 C -0.163550 3 C -0.066972 4 C -0.164485 5 C -0.164485 6 C -0.066972 7 O -0.249342 8 C -0.136913 9 C -0.136913 10 C 0.305236 11 O -0.254955 12 C 0.305236 13 O -0.254955 14 H 0.142358 15 H 0.142358 16 H 0.097230 17 H 0.098650 18 H 0.097230 19 H 0.098650 20 H 0.122513 21 H 0.145560 22 H 0.145560 23 H 0.122513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017990 2 C -0.017990 3 C 0.055541 4 C 0.031395 5 C 0.031395 6 C 0.055541 7 O -0.249342 8 C 0.005444 9 C 0.005444 10 C 0.305236 11 O -0.254955 12 C 0.305236 13 O -0.254955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149181 2 C -0.149181 3 C 0.035758 4 C -0.061426 5 C -0.061426 6 C 0.035758 7 O -0.907903 8 C -0.163219 9 C -0.163219 10 C 1.132363 11 O -0.714191 12 C 1.132363 13 O -0.714191 14 H 0.091413 15 H 0.091413 16 H 0.041461 17 H 0.046332 18 H 0.041461 19 H 0.046332 20 H 0.064862 21 H 0.129788 22 H 0.129788 23 H 0.064862 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019393 2 C -0.019393 3 C 0.100620 4 C 0.026367 5 C 0.026367 6 C 0.100620 7 O -0.907903 8 C -0.071806 9 C -0.071806 10 C 1.132363 11 O -0.714191 12 C 1.132363 13 O -0.714191 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9904 Y= 0.0000 Z= -1.6543 Tot= 5.2575 N-N= 4.753757801084D+02 E-N=-8.523612829242D+02 KE=-4.740267403961D+01 Exact polarizability: 81.396 0.000 110.532 -10.205 0.000 56.687 Approx polarizability: 55.285 0.000 94.382 -8.915 0.000 39.331 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9529 -3.6263 -2.6022 -0.0027 0.0805 0.1094 Low frequencies --- 70.6002 148.5920 168.7367 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 -- 70.6002 148.5920 168.7367 Red. masses -- 5.1778 10.9931 6.0688 Frc consts -- 0.0152 0.1430 0.1018 IR Inten -- 0.1452 4.1151 1.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.09 -0.01 0.00 -0.05 0.02 0.00 0.08 2 6 -0.01 -0.06 0.09 -0.01 0.00 -0.05 0.02 0.00 0.08 3 6 -0.03 0.03 0.13 0.04 0.00 0.05 -0.05 0.00 -0.07 4 6 -0.07 0.19 0.07 0.17 0.00 0.06 -0.24 0.00 -0.08 5 6 0.07 0.19 -0.07 0.17 0.00 0.06 -0.24 0.00 -0.08 6 6 0.03 0.03 -0.13 0.04 0.00 0.05 -0.05 0.00 -0.07 7 8 0.00 -0.06 0.00 0.13 0.00 0.39 0.22 0.00 0.35 8 6 -0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 9 6 0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 10 6 0.03 -0.05 0.09 -0.02 0.00 0.06 0.07 0.00 0.02 11 8 0.08 -0.06 0.25 -0.23 0.00 -0.39 0.08 0.01 -0.01 12 6 -0.03 -0.05 -0.09 -0.02 0.00 0.06 0.07 0.00 0.02 13 8 -0.08 -0.06 -0.25 -0.23 0.00 -0.39 0.08 -0.01 -0.01 14 1 -0.12 -0.06 -0.03 0.00 -0.02 0.11 -0.03 0.03 -0.13 15 1 0.12 -0.06 0.03 0.00 0.02 0.11 -0.03 -0.03 -0.13 16 1 -0.13 0.32 0.05 0.21 0.01 0.14 -0.30 0.00 -0.20 17 1 -0.14 0.17 0.16 0.23 0.00 -0.02 -0.32 0.00 0.04 18 1 0.13 0.32 -0.05 0.21 -0.01 0.14 -0.30 0.00 -0.20 19 1 0.14 0.17 -0.16 0.23 0.00 -0.02 -0.32 0.00 0.04 20 1 -0.06 0.03 0.26 0.04 0.00 0.05 -0.04 0.00 -0.08 21 1 -0.01 -0.12 0.17 -0.04 0.00 -0.12 0.08 0.00 0.18 22 1 0.01 -0.12 -0.17 -0.04 0.00 -0.12 0.08 0.00 0.18 23 1 0.06 0.03 -0.26 0.04 0.00 0.05 -0.04 0.00 -0.08 4 5 6 A A A Frequencies -- 195.7869 267.1510 343.3576 Red. masses -- 3.1506 2.4067 5.6585 Frc consts -- 0.0712 0.1012 0.3930 IR Inten -- 1.4271 0.6776 11.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.03 -0.02 0.12 -0.01 0.20 0.00 0.12 2 6 0.02 0.08 -0.03 0.02 0.12 0.01 0.20 0.00 0.12 3 6 0.07 0.00 0.01 0.05 0.02 -0.03 0.07 0.00 -0.11 4 6 0.16 -0.01 0.01 -0.13 -0.02 -0.02 0.03 0.00 -0.11 5 6 -0.16 -0.01 -0.01 0.13 -0.02 0.02 0.03 0.00 -0.11 6 6 -0.07 0.00 -0.01 -0.05 0.02 0.03 0.07 0.00 -0.11 7 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.03 8 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 0.01 0.01 -0.03 9 6 0.00 -0.09 0.06 0.00 -0.07 0.00 0.01 -0.01 -0.03 10 6 0.03 -0.02 -0.04 0.02 -0.04 -0.02 -0.01 0.01 0.01 11 8 0.17 0.03 0.05 0.11 0.00 -0.03 -0.26 -0.13 0.10 12 6 -0.03 -0.02 0.04 -0.02 -0.04 0.02 -0.01 -0.01 0.01 13 8 -0.17 0.03 -0.05 -0.11 0.00 0.03 -0.26 0.13 0.10 14 1 0.02 -0.16 -0.08 0.03 -0.09 -0.01 -0.06 -0.01 -0.04 15 1 -0.02 -0.16 0.08 -0.03 -0.09 0.01 -0.06 0.01 -0.04 16 1 0.32 -0.20 0.16 -0.32 0.14 -0.24 0.02 0.00 -0.13 17 1 0.34 0.19 -0.11 -0.35 -0.21 0.16 0.02 0.00 -0.08 18 1 -0.32 -0.20 -0.16 0.32 0.14 0.24 0.02 0.00 -0.13 19 1 -0.34 0.19 0.11 0.35 -0.21 -0.16 0.02 0.00 -0.08 20 1 0.16 0.00 0.01 0.17 0.02 -0.05 0.09 0.00 -0.15 21 1 0.05 0.13 -0.06 0.06 0.17 0.01 0.33 0.00 0.39 22 1 -0.05 0.13 0.06 -0.06 0.17 -0.01 0.33 0.00 0.39 23 1 -0.16 0.00 -0.01 -0.17 0.02 0.05 0.09 0.00 -0.15 7 8 9 A A A Frequencies -- 386.4784 404.8620 451.0470 Red. masses -- 3.5946 2.8586 4.6300 Frc consts -- 0.3163 0.2761 0.5550 IR Inten -- 0.1002 5.9596 9.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.19 0.02 0.00 0.14 0.13 0.00 -0.04 2 6 -0.12 -0.01 -0.19 0.02 0.00 0.14 0.13 0.00 -0.04 3 6 -0.08 0.05 -0.07 -0.08 0.00 -0.06 0.12 0.00 -0.07 4 6 0.00 0.14 -0.06 0.11 0.00 -0.04 -0.10 0.00 -0.09 5 6 0.00 0.14 0.06 0.11 0.00 -0.04 -0.10 0.00 -0.09 6 6 0.08 0.05 0.07 -0.08 0.00 -0.06 0.12 0.00 -0.07 7 8 0.00 -0.05 0.00 -0.09 0.00 0.05 -0.19 0.00 -0.02 8 6 0.07 -0.02 0.06 -0.08 -0.02 -0.04 -0.02 -0.01 0.16 9 6 -0.07 -0.02 -0.06 -0.08 0.02 -0.04 -0.02 0.01 0.16 10 6 0.05 -0.07 0.04 -0.07 -0.01 0.00 -0.04 -0.01 0.17 11 8 0.05 -0.06 -0.05 0.09 0.07 -0.03 0.06 0.10 -0.08 12 6 -0.05 -0.07 -0.04 -0.07 0.01 0.00 -0.04 0.01 0.17 13 8 -0.05 -0.06 0.05 0.09 -0.07 -0.03 0.06 -0.10 -0.08 14 1 0.09 0.04 0.08 -0.11 0.00 -0.04 -0.20 -0.03 0.14 15 1 -0.09 0.04 -0.08 -0.11 0.00 -0.04 -0.20 0.03 0.14 16 1 0.02 0.13 -0.02 0.22 -0.02 0.14 -0.23 0.02 -0.30 17 1 0.04 0.12 -0.14 0.25 0.01 -0.22 -0.26 -0.02 0.13 18 1 -0.02 0.13 0.02 0.22 0.02 0.14 -0.23 -0.02 -0.30 19 1 -0.04 0.12 0.14 0.25 -0.01 -0.22 -0.26 0.02 0.13 20 1 -0.07 0.04 0.05 -0.13 0.00 -0.10 0.16 0.00 -0.11 21 1 -0.29 -0.04 -0.47 0.16 0.00 0.42 0.16 0.00 0.00 22 1 0.29 -0.04 0.47 0.16 0.00 0.42 0.16 0.00 0.00 23 1 0.07 0.04 -0.05 -0.13 0.00 -0.10 0.16 0.00 -0.11 10 11 12 A A A Frequencies -- 504.2814 585.7037 629.4575 Red. masses -- 3.7717 4.3110 4.7676 Frc consts -- 0.5651 0.8713 1.1130 IR Inten -- 6.0189 7.6513 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.13 -0.08 -0.10 0.12 0.13 0.13 0.01 2 6 0.05 0.01 0.13 0.08 -0.10 -0.12 -0.13 0.13 -0.01 3 6 -0.05 0.03 -0.03 0.16 -0.09 0.01 -0.02 0.00 0.14 4 6 0.03 0.01 -0.02 0.02 0.07 -0.03 0.00 -0.12 0.15 5 6 -0.03 0.01 0.02 -0.02 0.07 0.03 0.00 -0.12 -0.15 6 6 0.05 0.03 0.03 -0.16 -0.09 -0.01 0.02 0.00 -0.14 7 8 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 8 6 -0.01 0.05 0.13 -0.13 -0.06 0.06 0.00 -0.08 -0.01 9 6 0.01 0.05 -0.13 0.13 -0.06 -0.06 0.00 -0.08 0.01 10 6 0.02 -0.09 0.19 -0.11 0.02 0.14 0.11 0.04 0.22 11 8 0.10 0.02 -0.11 -0.01 0.13 -0.02 -0.07 0.01 -0.04 12 6 -0.02 -0.09 -0.19 0.11 0.02 -0.14 -0.11 0.04 -0.22 13 8 -0.10 0.02 0.11 0.01 0.13 0.02 0.07 0.01 0.04 14 1 -0.14 0.23 0.19 -0.29 -0.01 0.07 -0.26 -0.14 -0.03 15 1 0.14 0.23 -0.19 0.29 -0.01 -0.07 0.26 -0.14 0.03 16 1 0.11 -0.05 0.09 -0.08 0.09 -0.20 0.01 -0.08 0.21 17 1 0.14 0.05 -0.15 -0.10 0.09 0.15 0.00 -0.06 0.18 18 1 -0.11 -0.05 -0.09 0.08 0.09 0.20 -0.01 -0.08 -0.21 19 1 -0.14 0.05 0.15 0.10 0.09 -0.15 0.00 -0.06 -0.18 20 1 -0.09 0.03 -0.05 0.15 -0.08 0.14 0.13 0.00 0.08 21 1 0.17 -0.02 0.40 0.07 0.02 -0.34 -0.28 0.06 -0.23 22 1 -0.17 -0.02 -0.40 -0.07 0.02 0.34 0.28 0.06 0.23 23 1 0.09 0.03 0.05 -0.15 -0.08 -0.14 -0.13 0.00 -0.08 13 14 15 A A A Frequencies -- 651.6544 652.7692 692.2529 Red. masses -- 4.8625 7.2639 12.0569 Frc consts -- 1.2166 1.8237 3.4042 IR Inten -- 5.6277 10.3241 1.7059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.05 0.19 0.00 -0.08 0.08 0.00 -0.03 2 6 0.07 0.00 0.05 0.19 0.00 -0.08 0.08 0.00 -0.03 3 6 0.01 -0.06 -0.09 0.08 0.22 0.05 0.03 0.09 0.00 4 6 0.01 0.10 -0.12 0.02 0.02 0.14 0.01 0.01 0.04 5 6 -0.01 0.10 0.12 0.02 -0.02 0.14 0.01 -0.01 0.04 6 6 -0.01 -0.06 0.09 0.08 -0.22 0.05 0.03 -0.09 0.00 7 8 0.00 0.16 0.00 -0.18 0.00 0.21 0.33 0.00 -0.08 8 6 0.09 -0.20 0.07 -0.04 -0.04 -0.08 -0.10 0.06 0.05 9 6 -0.09 -0.20 -0.07 -0.04 0.04 -0.08 -0.10 -0.06 0.05 10 6 0.17 0.10 0.07 -0.20 -0.09 -0.22 -0.11 0.36 -0.13 11 8 -0.11 -0.03 0.02 0.04 -0.04 0.05 -0.10 0.39 0.09 12 6 -0.17 0.10 -0.07 -0.20 0.09 -0.22 -0.11 -0.36 -0.13 13 8 0.11 -0.03 -0.02 0.04 0.04 0.05 -0.10 -0.39 0.09 14 1 0.18 -0.25 0.04 0.17 0.08 -0.03 0.10 -0.12 -0.01 15 1 -0.18 -0.25 -0.04 0.17 -0.08 -0.03 0.10 0.12 -0.01 16 1 0.03 0.06 -0.12 -0.08 0.01 -0.06 -0.06 0.02 -0.07 17 1 0.06 0.10 -0.18 -0.11 -0.10 0.23 -0.07 -0.06 0.10 18 1 -0.03 0.06 0.12 -0.08 -0.01 -0.06 -0.06 -0.02 -0.07 19 1 -0.06 0.10 0.18 -0.11 0.10 0.23 -0.07 0.06 0.10 20 1 0.13 -0.05 0.04 0.09 0.21 0.06 0.09 0.09 0.01 21 1 0.25 0.07 0.29 0.02 -0.13 -0.19 0.08 -0.05 0.05 22 1 -0.25 0.07 -0.29 0.02 0.13 -0.19 0.08 0.05 0.05 23 1 -0.13 -0.05 -0.04 0.09 -0.21 0.06 0.09 -0.09 0.01 16 17 18 A A A Frequencies -- 733.5454 805.1129 826.3096 Red. masses -- 5.1038 5.1748 1.3176 Frc consts -- 1.6181 1.9763 0.5301 IR Inten -- 7.1656 6.6396 26.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.05 -0.14 -0.09 0.07 0.05 0.00 0.06 2 6 0.08 0.01 -0.05 0.14 -0.09 -0.07 0.05 0.00 0.06 3 6 -0.06 0.25 -0.02 0.11 0.04 0.01 0.02 -0.02 0.01 4 6 -0.05 0.02 0.12 0.06 -0.01 0.02 -0.06 0.00 -0.04 5 6 -0.05 -0.02 0.12 -0.06 -0.01 -0.02 -0.06 0.00 -0.04 6 6 -0.06 -0.25 -0.02 -0.11 0.04 -0.01 0.02 0.02 0.01 7 8 0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 0.01 8 6 -0.06 -0.02 -0.13 0.03 0.18 -0.16 0.01 0.00 0.00 9 6 -0.06 0.02 -0.13 -0.03 0.18 0.16 0.01 0.00 0.00 10 6 0.12 0.02 0.20 0.22 -0.02 0.08 -0.02 0.01 -0.01 11 8 -0.03 0.00 -0.04 0.02 -0.12 -0.05 -0.01 0.02 0.01 12 6 0.12 -0.02 0.20 -0.22 -0.02 -0.08 -0.02 -0.01 -0.01 13 8 -0.03 0.00 -0.04 -0.02 -0.12 0.05 -0.01 -0.02 0.01 14 1 -0.24 0.17 -0.05 -0.06 0.18 -0.15 0.01 -0.01 0.00 15 1 -0.24 -0.17 -0.05 0.06 0.18 0.15 0.01 0.01 0.00 16 1 0.11 -0.16 0.25 -0.09 -0.03 -0.27 0.16 -0.20 0.19 17 1 0.12 0.02 -0.11 -0.13 0.01 0.29 0.19 0.23 -0.22 18 1 0.11 0.16 0.25 0.09 -0.03 0.27 0.16 0.20 0.19 19 1 0.12 -0.02 -0.11 0.13 0.01 -0.29 0.19 -0.23 -0.22 20 1 -0.11 0.24 0.01 -0.08 0.04 -0.07 0.05 -0.02 -0.02 21 1 -0.04 -0.16 -0.01 0.20 0.05 -0.14 -0.20 0.00 -0.45 22 1 -0.04 0.16 -0.01 -0.20 0.05 0.14 -0.20 0.00 -0.45 23 1 -0.11 -0.24 0.01 0.08 0.04 0.07 0.05 0.02 -0.02 19 20 21 A A A Frequencies -- 853.6059 961.0357 971.7007 Red. masses -- 1.5193 2.8231 1.6974 Frc consts -- 0.6522 1.5362 0.9443 IR Inten -- 21.0989 15.3939 0.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.09 0.03 0.00 0.03 -0.10 0.00 -0.11 2 6 0.01 0.00 0.09 0.03 0.00 0.03 0.10 0.00 0.11 3 6 0.00 -0.01 0.00 -0.08 0.10 -0.04 0.01 -0.02 0.00 4 6 0.08 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 0.03 5 6 0.08 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 -0.03 6 6 0.00 0.01 0.00 -0.08 -0.10 -0.04 -0.01 -0.02 0.00 7 8 -0.01 0.00 -0.01 0.10 0.00 -0.02 0.00 0.04 0.00 8 6 -0.02 0.00 -0.07 -0.03 -0.10 0.18 0.01 0.00 0.07 9 6 -0.02 0.00 -0.07 -0.03 0.10 0.18 -0.01 0.00 -0.07 10 6 0.01 0.01 0.04 0.02 -0.02 -0.06 0.02 0.00 -0.03 11 8 -0.01 0.02 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 12 6 0.01 -0.01 0.04 0.02 0.02 -0.06 -0.02 0.00 0.03 13 8 -0.01 -0.02 0.00 0.03 0.06 0.00 -0.01 -0.02 0.00 14 1 -0.07 0.07 -0.04 0.02 -0.35 0.06 0.09 0.14 0.11 15 1 -0.07 -0.07 -0.04 0.02 0.35 0.06 -0.09 0.14 -0.11 16 1 -0.14 0.26 -0.20 -0.05 0.09 -0.06 0.03 0.04 0.16 17 1 -0.17 -0.25 0.18 -0.04 -0.16 -0.10 0.04 0.05 -0.04 18 1 -0.14 -0.26 -0.20 -0.05 -0.09 -0.06 -0.03 0.04 -0.16 19 1 -0.17 0.25 0.18 -0.04 0.16 -0.10 -0.04 0.05 0.04 20 1 -0.07 -0.01 -0.03 -0.30 0.09 -0.27 0.00 -0.02 -0.01 21 1 -0.22 0.02 -0.40 -0.18 -0.15 -0.13 -0.18 0.09 -0.59 22 1 -0.22 -0.02 -0.40 -0.18 0.15 -0.13 0.18 0.09 0.59 23 1 -0.07 0.01 -0.03 -0.30 -0.09 -0.27 0.00 -0.02 0.01 22 23 24 A A A Frequencies -- 993.9065 1020.8676 1028.9535 Red. masses -- 1.9626 5.0606 1.5986 Frc consts -- 1.1423 3.1074 0.9972 IR Inten -- 0.6974 0.0742 0.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.08 -0.12 -0.11 0.11 -0.05 0.00 0.07 2 6 -0.02 0.02 -0.08 0.12 -0.11 -0.11 0.05 0.00 -0.07 3 6 0.01 -0.10 -0.01 0.01 0.30 0.01 -0.02 -0.02 0.00 4 6 0.02 0.01 0.11 0.00 -0.08 0.12 -0.12 0.00 0.01 5 6 -0.02 0.01 -0.11 0.00 -0.08 -0.12 0.12 0.00 -0.01 6 6 -0.01 -0.10 0.01 -0.01 0.30 -0.01 0.02 -0.02 0.00 7 8 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 8 6 0.03 0.02 0.09 0.02 -0.10 0.16 -0.02 0.01 -0.05 9 6 -0.03 0.02 -0.09 -0.02 -0.10 -0.16 0.02 0.01 0.05 10 6 0.01 0.00 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.02 11 8 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.04 0.01 0.01 0.04 0.00 0.00 -0.02 13 8 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.17 0.31 0.20 0.06 -0.23 0.10 -0.05 -0.04 -0.07 15 1 -0.17 0.31 -0.20 -0.06 -0.23 -0.10 0.05 -0.04 0.07 16 1 -0.02 0.12 0.12 0.03 -0.19 0.09 0.08 0.12 0.44 17 1 -0.04 0.17 0.29 -0.04 -0.17 0.11 0.13 -0.06 -0.36 18 1 0.02 0.12 -0.12 -0.03 -0.19 -0.09 -0.08 0.12 -0.44 19 1 0.04 0.17 -0.29 0.04 -0.17 -0.11 -0.13 -0.06 0.36 20 1 0.02 -0.08 -0.02 -0.02 0.28 0.17 0.00 -0.01 0.01 21 1 0.25 0.19 0.21 0.16 -0.16 0.08 0.25 0.18 0.02 22 1 -0.25 0.19 -0.21 -0.16 -0.16 -0.08 -0.25 0.18 -0.02 23 1 -0.02 -0.08 0.02 0.02 0.28 -0.17 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1036.9834 1083.3889 1087.0936 Red. masses -- 1.9602 1.8072 1.7802 Frc consts -- 1.2419 1.2497 1.2395 IR Inten -- 1.1330 4.9927 6.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 0.01 0.01 0.02 0.02 -0.03 2 6 0.00 0.01 0.00 -0.04 0.01 -0.01 0.02 -0.02 -0.03 3 6 0.03 -0.06 -0.07 0.02 0.00 0.04 -0.01 -0.03 0.01 4 6 -0.01 -0.11 0.14 -0.03 -0.01 -0.06 -0.01 -0.02 0.01 5 6 -0.01 0.11 0.14 0.03 -0.01 0.06 -0.01 0.02 0.01 6 6 0.03 0.06 -0.07 -0.02 0.00 -0.04 -0.01 0.03 0.01 7 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.08 0.00 0.03 8 6 -0.02 -0.02 -0.02 -0.07 0.01 0.05 0.09 -0.09 -0.05 9 6 -0.02 0.02 -0.02 0.07 0.01 -0.05 0.09 0.09 -0.05 10 6 0.00 0.00 -0.01 0.03 -0.01 -0.07 0.01 0.03 0.04 11 8 0.00 0.00 0.00 0.02 -0.06 0.00 -0.03 0.05 0.01 12 6 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.01 -0.03 0.04 13 8 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.03 -0.05 0.01 14 1 -0.21 -0.14 -0.07 -0.49 0.28 0.12 0.42 -0.24 -0.10 15 1 -0.21 0.14 -0.07 0.49 0.28 -0.12 0.42 0.24 -0.10 16 1 0.02 -0.21 0.08 0.03 -0.10 -0.03 0.00 0.03 0.06 17 1 -0.01 -0.09 0.13 0.04 -0.06 -0.17 0.00 -0.03 -0.01 18 1 0.02 0.21 0.08 -0.03 -0.10 0.03 0.00 -0.03 0.06 19 1 -0.01 0.09 0.13 -0.04 -0.06 0.17 0.00 0.03 -0.01 20 1 0.07 -0.05 -0.51 0.15 0.00 0.21 -0.46 -0.04 -0.07 21 1 0.10 0.17 -0.08 -0.05 -0.09 0.11 0.06 -0.01 0.01 22 1 0.10 -0.17 -0.08 0.05 -0.09 -0.11 0.06 0.01 0.01 23 1 0.07 0.05 -0.51 -0.15 0.00 -0.21 -0.46 0.04 -0.07 28 29 30 A A A Frequencies -- 1121.7552 1124.7443 1131.8363 Red. masses -- 1.3924 1.1538 1.1917 Frc consts -- 1.0323 0.8600 0.8995 IR Inten -- 4.0326 2.3768 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.03 0.02 -0.01 -0.02 0.02 -0.03 0.00 2 6 0.07 -0.02 -0.03 0.02 0.01 -0.02 -0.02 -0.03 0.00 3 6 -0.01 -0.07 -0.01 -0.03 -0.01 0.00 0.05 0.02 -0.01 4 6 -0.02 0.04 0.04 -0.03 -0.03 0.01 -0.05 0.00 0.01 5 6 -0.02 -0.04 0.04 -0.03 0.03 0.01 0.05 0.00 -0.01 6 6 -0.01 0.07 -0.01 -0.03 0.01 0.00 -0.05 0.02 0.01 7 8 0.03 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 8 6 -0.02 0.01 0.00 0.03 0.04 0.00 0.01 0.02 -0.02 9 6 -0.02 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.02 0.02 10 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 11 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 13 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.36 -0.13 -0.06 0.09 -0.01 -0.01 0.22 0.12 0.03 15 1 -0.36 0.13 -0.06 0.09 0.01 -0.01 -0.22 0.12 -0.03 16 1 -0.01 0.19 0.19 -0.03 0.31 0.27 0.04 -0.10 0.08 17 1 -0.01 -0.06 -0.04 0.00 -0.36 -0.26 0.05 0.15 -0.03 18 1 -0.01 -0.19 0.19 -0.03 -0.31 0.27 -0.04 -0.10 -0.08 19 1 -0.01 0.06 -0.04 0.00 0.36 -0.26 -0.05 0.15 0.03 20 1 -0.28 -0.07 0.34 0.28 -0.01 -0.08 0.52 0.03 -0.13 21 1 0.17 0.12 -0.09 -0.08 -0.16 0.04 -0.15 -0.25 0.09 22 1 0.17 -0.12 -0.09 -0.08 0.16 0.04 0.15 -0.25 -0.09 23 1 -0.28 0.07 0.34 0.28 0.01 -0.08 -0.52 0.03 0.13 31 32 33 A A A Frequencies -- 1148.7580 1154.8769 1167.2529 Red. masses -- 1.1675 1.1611 1.1189 Frc consts -- 0.9078 0.9124 0.8982 IR Inten -- 0.5482 2.3620 1.2551 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 0.00 0.01 0.00 -0.03 -0.01 0.02 2 6 0.04 -0.01 -0.03 0.00 0.01 0.00 -0.03 0.01 0.02 3 6 -0.01 -0.03 0.02 0.01 -0.01 0.05 0.01 0.05 -0.01 4 6 -0.01 -0.04 -0.01 -0.02 -0.02 -0.03 -0.01 0.01 -0.01 5 6 -0.01 0.04 -0.01 0.02 -0.02 0.03 -0.01 -0.01 -0.01 6 6 -0.01 0.03 0.02 -0.01 -0.01 -0.05 0.01 -0.05 -0.01 7 8 0.03 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.02 0.03 0.02 0.00 0.00 -0.02 0.02 9 6 0.00 -0.01 0.02 -0.03 0.02 0.00 0.00 0.02 0.02 10 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.55 0.23 0.29 0.10 0.03 0.15 0.17 0.09 15 1 -0.01 -0.55 0.23 -0.29 0.10 -0.03 0.15 -0.17 0.09 16 1 0.00 0.01 0.04 0.03 -0.23 -0.10 -0.01 0.08 0.05 17 1 -0.01 -0.02 0.00 0.01 -0.01 -0.05 0.02 -0.14 -0.16 18 1 0.00 -0.01 0.04 -0.03 -0.23 0.10 -0.01 -0.08 0.05 19 1 -0.01 0.02 0.00 -0.01 -0.01 0.05 0.02 0.14 -0.16 20 1 -0.31 -0.04 -0.17 0.01 -0.01 0.56 0.00 0.05 -0.03 21 1 -0.02 -0.12 0.03 0.07 0.11 -0.03 0.30 0.52 -0.15 22 1 -0.02 0.12 0.03 -0.07 0.11 0.03 0.30 -0.52 -0.15 23 1 -0.31 0.04 -0.17 -0.01 -0.01 -0.56 0.00 -0.05 -0.03 34 35 36 A A A Frequencies -- 1171.5798 1218.8108 1241.5873 Red. masses -- 1.1812 1.1803 2.2754 Frc consts -- 0.9552 1.0330 2.0666 IR Inten -- 0.1791 1.2583 0.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 -0.01 0.02 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.07 0.01 0.02 3 6 0.01 0.00 0.01 0.00 -0.01 0.04 0.06 0.04 0.01 4 6 0.09 0.00 0.00 0.00 0.06 -0.02 -0.01 0.04 -0.01 5 6 -0.09 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.04 -0.01 6 6 -0.01 0.00 -0.01 0.00 0.01 0.04 0.06 -0.04 0.01 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 8 6 0.00 0.00 -0.01 -0.04 -0.03 -0.01 0.15 -0.13 -0.01 9 6 0.00 0.00 0.01 -0.04 0.03 -0.01 0.15 0.13 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 14 1 0.13 0.11 0.04 0.02 -0.02 -0.01 -0.60 0.12 0.06 15 1 -0.13 0.11 -0.04 0.02 0.02 -0.01 -0.60 -0.12 0.06 16 1 -0.05 0.41 0.09 0.00 0.38 0.25 -0.02 0.09 0.02 17 1 -0.03 -0.46 -0.13 -0.02 0.35 0.21 0.04 -0.04 -0.13 18 1 0.05 0.41 -0.09 0.00 -0.38 0.25 -0.02 -0.09 0.02 19 1 0.03 -0.46 0.13 -0.02 -0.35 0.21 0.04 0.04 -0.13 20 1 0.19 0.01 0.12 0.09 0.01 -0.33 0.03 0.04 -0.07 21 1 -0.04 -0.06 0.02 0.04 0.03 0.01 -0.10 -0.06 0.09 22 1 0.04 -0.06 -0.02 0.04 -0.03 0.01 -0.10 0.06 0.09 23 1 -0.19 0.01 -0.12 0.09 -0.01 -0.33 0.03 -0.04 -0.07 37 38 39 A A A Frequencies -- 1256.3879 1285.2943 1302.5400 Red. masses -- 1.9804 1.5842 2.7877 Frc consts -- 1.8419 1.5419 2.7866 IR Inten -- 130.5291 63.8380 179.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.03 -0.03 -0.02 0.01 -0.04 -0.01 2 6 -0.02 0.04 -0.01 -0.03 -0.03 0.02 -0.01 -0.04 0.01 3 6 0.08 -0.01 -0.01 -0.04 -0.02 0.01 -0.09 0.04 0.01 4 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 0.02 0.01 5 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.02 -0.01 6 6 -0.08 -0.01 0.01 0.04 -0.02 -0.01 0.09 0.04 -0.01 7 8 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.18 0.00 8 6 -0.09 0.02 0.01 0.00 0.10 0.07 0.02 -0.08 -0.11 9 6 0.09 0.02 -0.01 0.00 0.10 -0.07 -0.02 -0.08 0.11 10 6 -0.04 -0.07 0.05 -0.03 -0.04 0.01 -0.11 -0.10 0.06 11 8 0.01 -0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 12 6 0.04 -0.07 -0.05 0.03 -0.04 -0.01 0.11 -0.10 -0.06 13 8 -0.01 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 14 1 0.42 -0.16 -0.04 -0.01 -0.49 -0.17 0.10 0.41 0.11 15 1 -0.42 -0.16 0.04 0.01 -0.49 0.17 -0.10 0.41 -0.11 16 1 0.01 0.02 0.07 -0.01 0.02 -0.03 0.00 -0.17 -0.16 17 1 0.03 -0.01 -0.06 -0.01 0.01 0.04 -0.03 -0.07 0.01 18 1 -0.01 0.02 -0.07 0.01 0.02 0.03 0.00 -0.17 0.16 19 1 -0.03 -0.01 0.06 0.01 0.01 -0.04 0.03 -0.07 -0.01 20 1 -0.39 -0.02 0.05 0.36 -0.01 0.05 0.10 0.04 -0.16 21 1 -0.17 -0.22 0.10 0.14 0.22 -0.07 0.20 0.30 -0.12 22 1 0.17 -0.22 -0.10 -0.14 0.22 0.07 -0.20 0.30 0.12 23 1 0.39 -0.02 -0.05 -0.36 -0.01 -0.05 -0.10 0.04 0.16 40 41 42 A A A Frequencies -- 1304.6065 1316.1760 1339.7876 Red. masses -- 6.6455 2.2248 2.6895 Frc consts -- 6.6640 2.2707 2.8444 IR Inten -- 5.8026 10.9383 2.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.04 -0.03 0.01 -0.01 -0.01 -0.01 2 6 0.02 0.00 -0.04 -0.04 -0.03 -0.01 -0.01 0.01 -0.01 3 6 0.10 -0.01 0.30 0.07 0.01 0.19 0.00 0.08 0.10 4 6 -0.01 -0.25 -0.16 -0.01 0.03 -0.06 0.00 -0.05 -0.06 5 6 -0.01 0.25 -0.16 0.01 0.03 0.06 0.00 0.05 -0.06 6 6 0.10 0.01 0.30 -0.07 0.01 -0.19 0.00 -0.08 0.10 7 8 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.06 0.00 0.03 8 6 -0.17 -0.18 -0.08 0.02 0.00 0.07 0.07 0.21 0.01 9 6 -0.17 0.18 -0.08 -0.02 0.00 -0.07 0.07 -0.21 0.01 10 6 -0.01 -0.01 0.02 0.02 0.02 -0.01 0.03 0.01 -0.02 11 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.02 -0.02 0.02 0.01 0.03 -0.01 -0.02 13 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.17 -0.21 -0.08 0.22 0.01 0.05 -0.31 -0.24 -0.16 15 1 -0.17 0.21 -0.08 -0.22 0.01 -0.05 -0.31 0.24 -0.16 16 1 0.02 -0.07 0.03 0.02 -0.11 -0.09 -0.03 0.03 -0.06 17 1 0.02 -0.25 -0.18 0.02 -0.17 -0.20 0.03 0.05 -0.03 18 1 0.02 0.07 0.03 -0.02 -0.11 0.09 -0.03 -0.03 -0.06 19 1 0.02 0.25 -0.18 -0.02 -0.17 0.20 0.03 -0.05 -0.03 20 1 0.12 -0.01 0.15 -0.10 0.01 -0.50 -0.34 0.06 -0.32 21 1 0.13 0.04 0.11 0.11 0.17 -0.02 0.08 0.12 0.00 22 1 0.13 -0.04 0.11 -0.11 0.17 0.02 0.08 -0.12 0.00 23 1 0.12 0.01 0.15 0.10 0.01 0.50 -0.34 -0.06 -0.32 43 44 45 A A A Frequencies -- 1354.7018 1362.7404 1390.4119 Red. masses -- 2.7645 3.3144 1.9330 Frc consts -- 2.9891 3.6264 2.2018 IR Inten -- 3.0853 64.0477 23.6262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 -0.10 0.05 0.05 0.00 0.01 -0.01 2 6 -0.06 -0.01 0.02 0.10 0.05 -0.05 0.00 0.01 0.01 3 6 0.20 -0.03 0.01 0.02 -0.02 0.10 0.07 -0.04 -0.04 4 6 -0.03 0.13 0.05 0.00 -0.07 -0.13 -0.02 0.10 0.07 5 6 -0.03 -0.13 0.05 0.00 -0.07 0.13 0.02 0.10 -0.07 6 6 0.20 0.03 0.01 -0.02 -0.02 -0.10 -0.07 -0.04 0.04 7 8 0.01 0.00 -0.01 0.00 0.06 0.00 0.00 0.02 0.00 8 6 -0.11 0.03 -0.02 0.21 0.01 0.01 0.12 0.02 0.01 9 6 -0.11 -0.03 -0.02 -0.21 0.01 -0.01 -0.12 0.02 -0.01 10 6 0.01 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 11 8 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 12 6 0.01 0.00 0.00 0.09 -0.06 -0.02 0.03 -0.02 -0.01 13 8 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 14 1 0.12 -0.06 -0.04 -0.18 0.00 -0.01 -0.22 -0.08 -0.04 15 1 0.12 0.06 -0.04 0.18 0.00 0.01 0.22 -0.08 0.04 16 1 -0.03 0.00 -0.06 0.01 0.29 0.21 0.18 -0.38 0.06 17 1 0.10 -0.22 -0.36 -0.02 0.29 0.18 -0.15 -0.43 -0.06 18 1 -0.03 0.00 -0.06 -0.01 0.29 -0.21 -0.18 -0.38 -0.06 19 1 0.10 0.22 -0.36 0.02 0.29 -0.18 0.15 -0.43 0.06 20 1 -0.31 -0.03 -0.23 -0.06 -0.01 0.03 -0.07 -0.04 0.01 21 1 -0.14 -0.17 0.11 -0.14 -0.29 0.07 -0.07 -0.09 0.03 22 1 -0.14 0.17 0.11 0.14 -0.29 -0.07 0.07 -0.09 -0.03 23 1 -0.31 0.03 -0.23 0.06 -0.01 -0.03 0.07 -0.04 -0.01 46 47 48 A A A Frequencies -- 1391.4681 1404.2377 1417.5198 Red. masses -- 2.2306 1.5643 1.2104 Frc consts -- 2.5446 1.8174 1.4330 IR Inten -- 5.2242 0.0663 11.9917 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.04 -0.05 0.03 0.03 0.00 0.00 0.00 2 6 0.07 -0.01 -0.04 0.05 0.03 -0.03 0.00 0.00 0.00 3 6 -0.11 -0.06 0.10 -0.08 -0.02 0.03 0.00 0.00 -0.02 4 6 0.01 0.12 0.03 0.02 0.04 -0.07 0.00 -0.07 0.05 5 6 0.01 -0.12 0.03 -0.02 0.04 0.07 0.00 0.07 0.05 6 6 -0.11 0.06 0.10 0.08 -0.02 -0.03 0.00 0.00 -0.02 7 8 0.05 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 8 6 0.03 -0.02 -0.02 -0.07 0.00 0.00 -0.02 -0.01 0.00 9 6 0.03 0.02 -0.02 0.07 0.00 0.00 -0.02 0.01 0.00 10 6 -0.05 -0.03 0.03 0.02 0.01 0.00 0.03 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.03 0.03 -0.02 0.01 0.00 0.03 -0.02 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.03 -0.03 0.11 0.00 0.01 0.01 0.02 0.01 15 1 -0.06 0.03 -0.03 -0.11 0.00 -0.01 0.01 -0.02 0.01 16 1 -0.10 -0.19 -0.41 0.27 -0.21 0.29 -0.29 0.28 -0.28 17 1 0.11 -0.09 -0.24 -0.33 -0.17 0.33 0.32 0.29 -0.23 18 1 -0.10 0.19 -0.41 -0.27 -0.21 -0.29 -0.29 -0.28 -0.28 19 1 0.11 0.09 -0.24 0.33 -0.17 -0.33 0.32 -0.29 -0.23 20 1 0.18 -0.04 -0.31 0.08 -0.02 -0.06 0.01 0.00 0.08 21 1 0.11 0.05 -0.04 -0.03 -0.09 0.02 0.00 -0.01 0.00 22 1 0.11 -0.05 -0.04 0.03 -0.09 -0.02 0.00 0.01 0.00 23 1 0.18 0.04 -0.31 -0.08 -0.02 0.06 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1418.7532 1419.5132 1812.2511 Red. masses -- 2.1899 7.0669 8.4138 Frc consts -- 2.5971 8.3899 16.2809 IR Inten -- 2.2438 137.3862 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.07 -0.07 -0.06 -0.01 0.02 -0.05 0.57 0.03 2 6 -0.13 -0.07 0.07 -0.06 0.01 0.02 -0.05 -0.57 0.03 3 6 0.11 0.06 -0.06 0.08 0.06 -0.05 0.01 0.05 -0.01 4 6 -0.01 -0.03 -0.08 -0.01 -0.07 0.01 0.00 -0.01 -0.01 5 6 0.01 -0.03 0.08 -0.01 0.07 0.01 0.00 0.01 -0.01 6 6 -0.11 0.06 0.06 0.08 -0.06 -0.05 0.01 -0.05 -0.01 7 8 0.00 0.00 0.00 0.26 0.00 -0.12 0.00 0.00 0.00 8 6 0.02 -0.02 -0.01 0.12 0.05 -0.04 0.01 0.01 0.00 9 6 -0.02 -0.02 0.01 0.12 -0.05 -0.04 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 -0.33 -0.21 0.15 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.33 0.21 0.15 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.04 0.05 0.01 0.14 -0.21 -0.11 0.00 -0.01 0.00 15 1 0.04 0.05 -0.01 0.14 0.21 -0.11 0.00 0.01 0.00 16 1 0.18 0.12 0.42 -0.10 0.24 0.04 0.01 0.01 0.02 17 1 -0.18 0.05 0.26 0.12 0.18 -0.03 0.00 0.01 0.01 18 1 -0.18 0.12 -0.42 -0.10 -0.24 0.04 0.01 -0.01 0.02 19 1 0.18 0.05 -0.26 0.12 -0.18 -0.03 0.00 -0.01 0.01 20 1 -0.11 0.05 0.08 -0.17 0.04 0.07 0.19 0.01 -0.10 21 1 0.12 0.28 -0.06 -0.07 -0.01 0.04 0.28 -0.13 -0.14 22 1 -0.12 0.28 0.06 -0.07 0.01 0.04 0.28 0.13 -0.14 23 1 0.11 0.05 -0.08 -0.17 -0.04 0.07 0.19 -0.01 -0.10 52 53 54 A A A Frequencies -- 2096.3031 2172.9537 3022.3495 Red. masses -- 13.1952 13.0431 1.0901 Frc consts -- 34.1644 36.2853 5.8667 IR Inten -- 552.8739 100.7278 0.0013 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 -0.01 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 -0.06 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 -0.04 -0.02 -0.06 0.00 0.03 0.00 0.00 0.00 9 6 -0.04 -0.04 0.02 -0.06 0.00 0.03 0.00 0.00 0.00 10 6 -0.30 0.48 0.14 0.26 -0.53 -0.12 0.00 0.00 0.00 11 8 0.17 -0.34 -0.08 -0.16 0.32 0.07 0.00 0.00 0.00 12 6 0.30 0.48 -0.14 0.26 0.53 -0.12 0.00 0.00 0.00 13 8 -0.17 -0.34 0.08 -0.16 -0.32 0.07 0.00 0.00 0.00 14 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 15 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.19 -0.24 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 0.25 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 0.19 0.24 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 -0.25 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.6077 3056.7823 3064.6369 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9904 5.9038 5.9358 IR Inten -- 9.4239 9.6430 55.2163 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 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 9 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 -0.02 -0.25 0.66 -0.02 -0.26 0.65 15 1 0.00 -0.01 -0.02 0.02 -0.25 -0.66 -0.02 0.26 0.65 16 1 -0.45 -0.20 0.25 0.00 0.00 0.00 -0.01 -0.01 0.01 17 1 -0.32 0.16 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.45 0.20 0.25 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 -0.32 -0.16 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 58 59 60 A A A Frequencies -- 3085.3139 3086.4974 3102.6565 Red. masses -- 1.0737 1.0744 1.0483 Frc consts -- 6.0220 6.0307 5.9457 IR Inten -- 34.6743 1.3158 5.7656 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 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 0.01 15 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.01 16 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.37 0.14 -0.17 17 1 0.02 -0.01 0.01 0.05 -0.02 0.03 -0.44 0.18 -0.28 18 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.37 -0.14 -0.17 19 1 -0.02 -0.01 -0.01 0.05 0.02 0.03 -0.44 -0.18 -0.28 20 1 -0.02 0.70 0.01 -0.02 0.70 0.01 0.00 0.08 0.00 21 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 23 1 0.02 0.70 -0.01 -0.02 -0.70 0.01 0.00 -0.08 0.00 61 62 63 A A A Frequencies -- 3105.0825 3223.1665 3235.3858 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9724 6.5972 6.7310 IR Inten -- 3.4686 45.5308 37.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 -0.02 0.04 0.04 -0.02 2 6 0.00 0.00 0.00 -0.04 0.04 0.02 0.04 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.39 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.43 -0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.43 -0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.51 -0.42 -0.25 -0.51 0.42 0.25 22 1 0.00 0.00 0.00 -0.51 -0.42 0.25 -0.51 -0.42 0.25 23 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.312511998.217442676.13261 X 0.99999 0.00000 0.00422 Y 0.00000 1.00000 0.00000 Z -0.00422 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04335 0.03237 Rotational constants (GHZ): 1.29622 0.90318 0.67438 Zero-point vibrational energy 503080.9 (Joules/Mol) 120.23922 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.58 213.79 242.77 281.69 384.37 (Kelvin) 494.01 556.06 582.51 648.96 725.55 842.70 905.65 937.58 939.19 996.00 1055.41 1158.38 1188.87 1228.15 1382.71 1398.06 1430.01 1468.80 1480.43 1491.99 1558.75 1564.08 1613.95 1618.25 1628.46 1652.80 1661.61 1679.41 1685.64 1753.59 1786.36 1807.66 1849.25 1874.06 1877.04 1893.68 1927.65 1949.11 1960.68 2000.49 2002.01 2020.38 2039.49 2041.27 2042.36 2607.42 3016.11 3126.39 4348.48 4380.51 4398.02 4409.32 4439.07 4440.78 4464.03 4467.52 4637.41 4654.99 Zero-point correction= 0.191613 (Hartree/Particle) Thermal correction to Energy= 0.200592 Thermal correction to Enthalpy= 0.201537 Thermal correction to Gibbs Free Energy= 0.157024 Sum of electronic and zero-point Energies= 0.031704 Sum of electronic and thermal Energies= 0.040683 Sum of electronic and thermal Enthalpies= 0.041627 Sum of electronic and thermal Free Energies= -0.002885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.874 36.457 93.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.096 30.495 21.858 Vibration 1 0.598 1.968 4.137 Vibration 2 0.618 1.904 2.690 Vibration 3 0.625 1.881 2.450 Vibration 4 0.636 1.846 2.172 Vibration 5 0.672 1.733 1.615 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.860 1.241 0.648 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.594301D-72 -72.225993 -166.306495 Total V=0 0.812578D+16 15.909865 36.633819 Vib (Bot) 0.651480D-86 -86.186099 -198.450826 Vib (Bot) 1 0.292104D+01 0.465538 1.071940 Vib (Bot) 2 0.136515D+01 0.135182 0.311267 Vib (Bot) 3 0.119481D+01 0.077300 0.177990 Vib (Bot) 4 0.102005D+01 0.008623 0.019856 Vib (Bot) 5 0.724463D+00 -0.139984 -0.322325 Vib (Bot) 6 0.539641D+00 -0.267895 -0.616852 Vib (Bot) 7 0.465698D+00 -0.331895 -0.764218 Vib (Bot) 8 0.438668D+00 -0.357865 -0.824014 Vib (Bot) 9 0.379875D+00 -0.420359 -0.967913 Vib (Bot) 10 0.324675D+00 -0.488551 -1.124930 Vib (Bot) 11 0.258682D+00 -0.587234 -1.352157 Vib (V=0) 0.890758D+02 1.949760 4.489487 Vib (V=0) 1 0.346353D+01 0.539518 1.242287 Vib (V=0) 2 0.195384D+01 0.290889 0.669796 Vib (V=0) 3 0.179521D+01 0.254116 0.585124 Vib (V=0) 4 0.163601D+01 0.213785 0.492258 Vib (V=0) 5 0.138025D+01 0.139959 0.322267 Vib (V=0) 6 0.123567D+01 0.091903 0.211614 Vib (V=0) 7 0.118328D+01 0.073088 0.168292 Vib (V=0) 8 0.116515D+01 0.066383 0.152853 Vib (V=0) 9 0.112794D+01 0.052285 0.120390 Vib (V=0) 10 0.109617D+01 0.039876 0.091819 Vib (V=0) 11 0.106295D+01 0.026514 0.061051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976765D+06 5.989790 13.792001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005697 0.000005274 0.000009265 2 6 0.000005718 -0.000005226 0.000009297 3 6 0.000030927 0.000000642 -0.000034804 4 6 0.000012297 -0.000002277 0.000041713 5 6 0.000012407 0.000002301 0.000041654 6 6 0.000031096 -0.000000663 -0.000034766 7 8 -0.000036946 0.000000014 0.000014605 8 6 -0.000014177 0.000014433 -0.000020607 9 6 -0.000014045 -0.000014473 -0.000020546 10 6 0.000001307 -0.000000104 -0.000005715 11 8 -0.000009395 0.000017945 0.000012921 12 6 0.000001422 0.000000030 -0.000005524 13 8 -0.000009441 -0.000017926 0.000012847 14 1 -0.000008042 -0.000003977 -0.000028470 15 1 -0.000008082 0.000004005 -0.000028503 16 1 -0.000009456 -0.000000415 0.000010274 17 1 -0.000002516 0.000008609 0.000006186 18 1 -0.000009517 0.000000420 0.000010263 19 1 -0.000002555 -0.000008624 0.000006223 20 1 0.000016260 -0.000009982 -0.000000607 21 1 -0.000004621 -0.000003031 0.000002447 22 1 -0.000004630 0.000003034 0.000002454 23 1 0.000016292 0.000009989 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041713 RMS 0.000015278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057861 RMS 0.000011814 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 --- 0.00244 0.00530 0.00693 0.01100 0.01458 Eigenvalues --- 0.01500 0.02008 0.02526 0.02532 0.02891 Eigenvalues --- 0.03143 0.03669 0.03762 0.03903 0.04056 Eigenvalues --- 0.04178 0.04291 0.04446 0.04686 0.04782 Eigenvalues --- 0.05091 0.05431 0.06865 0.07223 0.07349 Eigenvalues --- 0.07957 0.08336 0.08605 0.09092 0.10254 Eigenvalues --- 0.10473 0.10828 0.11613 0.14192 0.16825 Eigenvalues --- 0.17294 0.19693 0.21975 0.27949 0.29778 Eigenvalues --- 0.29991 0.31495 0.31730 0.32137 0.32299 Eigenvalues --- 0.32396 0.33308 0.33687 0.35094 0.35809 Eigenvalues --- 0.36035 0.36486 0.37458 0.37510 0.39255 Eigenvalues --- 0.40588 0.42236 0.42623 0.52026 0.58085 Eigenvalues --- 0.70475 1.18754 1.19679 Angle between quadratic step and forces= 64.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013518 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53993 0.00001 0.00000 -0.00001 -0.00001 2.53992 R2 2.84291 0.00000 0.00000 -0.00005 -0.00005 2.84286 R3 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R4 2.84291 0.00000 0.00000 -0.00005 -0.00005 2.84286 R5 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R6 2.90078 0.00006 0.00000 0.00015 0.00015 2.90093 R7 2.90272 0.00006 0.00000 0.00009 0.00009 2.90282 R8 2.11295 0.00001 0.00000 0.00002 0.00002 2.11298 R9 2.88258 0.00000 0.00000 0.00002 0.00002 2.88260 R10 2.11773 0.00001 0.00000 0.00003 0.00003 2.11776 R11 2.11494 0.00000 0.00000 -0.00002 -0.00002 2.11493 R12 2.90078 0.00006 0.00000 0.00015 0.00015 2.90093 R13 2.11773 0.00001 0.00000 0.00003 0.00003 2.11776 R14 2.11494 0.00000 0.00000 -0.00002 -0.00002 2.11493 R15 2.90272 0.00006 0.00000 0.00009 0.00009 2.90282 R16 2.11295 0.00001 0.00000 0.00002 0.00002 2.11298 R17 2.64268 0.00003 0.00000 0.00004 0.00004 2.64272 R18 2.64268 0.00003 0.00000 0.00004 0.00004 2.64272 R19 2.92768 0.00001 0.00000 0.00008 0.00008 2.92776 R20 2.85522 0.00003 0.00000 0.00005 0.00005 2.85527 R21 2.11830 0.00002 0.00000 0.00005 0.00005 2.11834 R22 2.85522 0.00003 0.00000 0.00005 0.00005 2.85527 R23 2.11829 0.00002 0.00000 0.00005 0.00005 2.11834 R24 2.30523 0.00002 0.00000 0.00002 0.00002 2.30525 R25 2.30523 0.00002 0.00000 0.00002 0.00002 2.30525 A1 1.99369 0.00000 0.00000 0.00000 0.00000 1.99370 A2 2.20088 0.00000 0.00000 0.00005 0.00005 2.20093 A3 2.08854 -0.00001 0.00000 -0.00005 -0.00005 2.08849 A4 1.99369 0.00000 0.00000 0.00000 0.00000 1.99370 A5 2.20088 0.00000 0.00000 0.00005 0.00005 2.20093 A6 2.08854 -0.00001 0.00000 -0.00005 -0.00005 2.08849 A7 1.87577 0.00000 0.00000 -0.00002 -0.00002 1.87575 A8 1.86118 0.00001 0.00000 0.00012 0.00012 1.86130 A9 1.96605 0.00000 0.00000 -0.00013 -0.00013 1.96592 A10 1.89651 0.00000 0.00000 -0.00004 -0.00004 1.89647 A11 1.93537 0.00000 0.00000 -0.00002 -0.00002 1.93535 A12 1.92593 0.00000 0.00000 0.00009 0.00009 1.92602 A13 1.92107 0.00000 0.00000 -0.00003 -0.00003 1.92104 A14 1.90793 0.00000 0.00000 0.00003 0.00003 1.90797 A15 1.90330 0.00001 0.00000 0.00006 0.00006 1.90336 A16 1.92710 0.00000 0.00000 -0.00001 -0.00001 1.92709 A17 1.92575 -0.00001 0.00000 -0.00006 -0.00006 1.92569 A18 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A19 1.92107 0.00000 0.00000 -0.00003 -0.00003 1.92104 A20 1.92710 0.00000 0.00000 -0.00001 -0.00001 1.92709 A21 1.92575 -0.00001 0.00000 -0.00006 -0.00006 1.92569 A22 1.90793 0.00000 0.00000 0.00003 0.00003 1.90797 A23 1.90330 0.00001 0.00000 0.00007 0.00007 1.90336 A24 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A25 1.87577 0.00000 0.00000 -0.00002 -0.00002 1.87575 A26 1.86118 0.00001 0.00000 0.00012 0.00012 1.86130 A27 1.96605 0.00000 0.00000 -0.00013 -0.00013 1.96592 A28 1.89651 0.00000 0.00000 -0.00004 -0.00004 1.89647 A29 1.93537 0.00000 0.00000 -0.00002 -0.00002 1.93535 A30 1.92593 0.00000 0.00000 0.00009 0.00009 1.92602 A31 1.91355 -0.00001 0.00000 -0.00002 -0.00002 1.91352 A32 1.91257 -0.00001 0.00000 -0.00003 -0.00003 1.91254 A33 1.97560 0.00000 0.00000 -0.00007 -0.00007 1.97553 A34 1.91446 0.00001 0.00000 0.00017 0.00017 1.91463 A35 1.81709 0.00000 0.00000 -0.00001 -0.00001 1.81707 A36 1.94229 -0.00001 0.00000 -0.00010 -0.00010 1.94219 A37 1.90052 0.00000 0.00000 0.00003 0.00003 1.90056 A38 1.91257 -0.00001 0.00000 -0.00003 -0.00003 1.91254 A39 1.97560 0.00000 0.00000 -0.00007 -0.00007 1.97553 A40 1.91446 0.00001 0.00000 0.00017 0.00017 1.91463 A41 1.81709 0.00000 0.00000 -0.00001 -0.00001 1.81707 A42 1.94229 -0.00001 0.00000 -0.00010 -0.00010 1.94219 A43 1.90052 0.00000 0.00000 0.00003 0.00003 1.90056 A44 1.93839 0.00000 0.00000 0.00002 0.00002 1.93841 A45 2.01939 0.00000 0.00000 -0.00003 -0.00003 2.01936 A46 2.32525 0.00000 0.00000 0.00001 0.00001 2.32526 A47 1.93839 0.00000 0.00000 0.00002 0.00002 1.93841 A48 2.01939 0.00000 0.00000 -0.00003 -0.00003 2.01936 A49 2.32525 0.00000 0.00000 0.00001 0.00001 2.32526 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12879 0.00000 0.00000 0.00002 0.00002 -3.12877 D3 3.12879 0.00000 0.00000 -0.00002 -0.00002 3.12877 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00488 0.00001 0.00000 0.00005 0.00005 1.00494 D6 -1.02618 0.00000 0.00000 0.00004 0.00004 -1.02614 D7 -3.14138 0.00000 0.00000 -0.00007 -0.00007 -3.14145 D8 -2.12480 0.00000 0.00000 0.00007 0.00007 -2.12473 D9 2.12732 0.00000 0.00000 0.00006 0.00006 2.12738 D10 0.01212 0.00000 0.00000 -0.00005 -0.00005 0.01207 D11 -1.00488 -0.00001 0.00000 -0.00005 -0.00005 -1.00494 D12 1.02618 0.00000 0.00000 -0.00004 -0.00004 1.02614 D13 3.14138 0.00000 0.00000 0.00007 0.00007 3.14145 D14 2.12480 0.00000 0.00000 -0.00007 -0.00007 2.12473 D15 -2.12732 0.00000 0.00000 -0.00006 -0.00006 -2.12738 D16 -0.01212 0.00000 0.00000 0.00005 0.00005 -0.01207 D17 0.96054 0.00000 0.00000 0.00003 0.00003 0.96057 D18 3.08003 0.00000 0.00000 0.00002 0.00002 3.08005 D19 -1.15432 0.00001 0.00000 0.00008 0.00008 -1.15424 D20 -1.04718 -0.00001 0.00000 -0.00008 -0.00008 -1.04726 D21 1.07231 -0.00001 0.00000 -0.00009 -0.00009 1.07222 D22 3.12115 0.00000 0.00000 -0.00003 -0.00003 3.12111 D23 3.11634 -0.00001 0.00000 -0.00015 -0.00015 3.11619 D24 -1.04735 -0.00001 0.00000 -0.00016 -0.00016 -1.04752 D25 1.00148 0.00000 0.00000 -0.00011 -0.00011 1.00138 D26 -0.97528 0.00001 0.00000 0.00006 0.00006 -0.97522 D27 -2.99494 0.00001 0.00000 0.00014 0.00014 -2.99480 D28 1.16183 0.00000 0.00000 0.00002 0.00002 1.16185 D29 1.04190 0.00001 0.00000 0.00008 0.00008 1.04198 D30 -0.97776 0.00001 0.00000 0.00016 0.00016 -0.97760 D31 -3.10417 0.00000 0.00000 0.00004 0.00004 -3.10413 D32 -3.11585 0.00001 0.00000 0.00009 0.00009 -3.11576 D33 1.14768 0.00001 0.00000 0.00017 0.00017 1.14784 D34 -0.97874 0.00000 0.00000 0.00005 0.00005 -0.97869 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10802 0.00000 0.00000 0.00001 0.00001 2.10803 D37 -2.10137 0.00000 0.00000 -0.00003 -0.00003 -2.10139 D38 -2.10801 0.00000 0.00000 -0.00002 -0.00002 -2.10803 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07381 -0.00001 0.00000 -0.00004 -0.00004 2.07376 D41 2.10137 0.00000 0.00000 0.00002 0.00002 2.10139 D42 -2.07380 0.00001 0.00000 0.00004 0.00004 -2.07376 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.96054 0.00000 0.00000 -0.00003 -0.00003 -0.96057 D45 1.04718 0.00001 0.00000 0.00008 0.00008 1.04726 D46 -3.11634 0.00001 0.00000 0.00016 0.00016 -3.11619 D47 -3.08003 0.00000 0.00000 -0.00002 -0.00002 -3.08005 D48 -1.07231 0.00001 0.00000 0.00009 0.00009 -1.07222 D49 1.04735 0.00001 0.00000 0.00017 0.00017 1.04752 D50 1.15432 -0.00001 0.00000 -0.00008 -0.00008 1.15424 D51 -3.12115 0.00000 0.00000 0.00004 0.00004 -3.12111 D52 -1.00148 0.00000 0.00000 0.00011 0.00011 -1.00138 D53 0.97528 -0.00001 0.00000 -0.00006 -0.00006 0.97522 D54 2.99494 -0.00001 0.00000 -0.00014 -0.00014 2.99480 D55 -1.16183 0.00000 0.00000 -0.00002 -0.00002 -1.16185 D56 -1.04190 -0.00001 0.00000 -0.00008 -0.00008 -1.04198 D57 0.97776 -0.00001 0.00000 -0.00016 -0.00016 0.97760 D58 3.10417 0.00000 0.00000 -0.00004 -0.00004 3.10413 D59 3.11584 -0.00001 0.00000 -0.00008 -0.00008 3.11576 D60 -1.14768 -0.00001 0.00000 -0.00017 -0.00017 -1.14784 D61 0.97874 0.00000 0.00000 -0.00005 -0.00005 0.97869 D62 0.02244 0.00000 0.00000 0.00022 0.00022 0.02266 D63 -3.13516 0.00000 0.00000 0.00036 0.00036 -3.13480 D64 -0.02244 0.00000 0.00000 -0.00022 -0.00022 -0.02266 D65 3.13516 0.00000 0.00000 -0.00036 -0.00036 3.13480 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.11817 0.00000 0.00000 -0.00011 -0.00011 2.11806 D68 -2.12045 0.00000 0.00000 -0.00013 -0.00013 -2.12058 D69 -2.11817 0.00000 0.00000 0.00011 0.00011 -2.11806 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 D72 2.12045 0.00000 0.00000 0.00012 0.00012 2.12058 D73 -2.04456 0.00000 0.00000 0.00001 0.00001 -2.04454 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.08899 0.00001 0.00000 -0.00005 -0.00005 -2.08903 D76 1.07240 0.00000 0.00000 -0.00022 -0.00022 1.07219 D77 -0.01333 0.00000 0.00000 -0.00013 -0.00013 -0.01346 D78 -3.13513 0.00000 0.00000 -0.00030 -0.00030 -3.13543 D79 2.06000 -0.00001 0.00000 -0.00024 -0.00024 2.05976 D80 -1.06180 -0.00001 0.00000 -0.00041 -0.00041 -1.06221 D81 2.08899 -0.00001 0.00000 0.00005 0.00005 2.08903 D82 -1.07240 0.00000 0.00000 0.00021 0.00021 -1.07219 D83 0.01333 0.00000 0.00000 0.00013 0.00013 0.01346 D84 3.13513 0.00000 0.00000 0.00030 0.00030 3.13543 D85 -2.06000 0.00001 0.00000 0.00024 0.00024 -2.05976 D86 1.06180 0.00001 0.00000 0.00041 0.00041 1.06221 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.346033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3441 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.535 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.5361 -DE/DX = 0.0001 ! ! R8 R(3,20) 1.1181 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5254 -DE/DX = 0.0 ! ! R10 R(4,16) 1.1207 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1192 -DE/DX = 0.0 ! ! R12 R(5,6) 1.535 -DE/DX = 0.0001 ! ! R13 R(5,18) 1.1207 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1192 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5361 -DE/DX = 0.0001 ! ! R16 R(6,23) 1.1181 -DE/DX = 0.0 ! ! R17 R(7,10) 1.3984 -DE/DX = 0.0 ! ! R18 R(7,12) 1.3984 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5493 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5109 -DE/DX = 0.0 ! ! R21 R(8,14) 1.121 -DE/DX = 0.0 ! ! R22 R(9,12) 1.5109 -DE/DX = 0.0 ! ! R23 R(9,15) 1.121 -DE/DX = 0.0 ! ! R24 R(10,11) 1.2199 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2302 -DE/DX = 0.0 ! ! A2 A(2,1,22) 126.1011 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.6646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2302 -DE/DX = 0.0 ! ! A5 A(1,2,21) 126.1011 -DE/DX = 0.0 ! ! A6 A(3,2,21) 119.6646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4737 -DE/DX = 0.0 ! ! A8 A(2,3,9) 106.638 -DE/DX = 0.0 ! ! A9 A(2,3,20) 112.6465 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6618 -DE/DX = 0.0 ! ! A11 A(4,3,20) 110.8887 -DE/DX = 0.0 ! ! A12 A(9,3,20) 110.3475 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.0693 -DE/DX = 0.0 ! ! A14 A(3,4,16) 109.3164 -DE/DX = 0.0 ! ! A15 A(3,4,17) 109.0509 -DE/DX = 0.0 ! ! A16 A(5,4,16) 110.4149 -DE/DX = 0.0 ! ! A17 A(5,4,17) 110.3374 -DE/DX = 0.0 ! ! A18 A(16,4,17) 107.6013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.0692 -DE/DX = 0.0 ! ! A20 A(4,5,18) 110.4149 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.3374 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.3165 -DE/DX = 0.0 ! ! A23 A(6,5,19) 109.0509 -DE/DX = 0.0 ! ! A24 A(18,5,19) 107.6013 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.4737 -DE/DX = 0.0 ! ! A26 A(1,6,8) 106.638 -DE/DX = 0.0 ! ! A27 A(1,6,23) 112.6465 -DE/DX = 0.0 ! ! A28 A(5,6,8) 108.6618 -DE/DX = 0.0 ! ! A29 A(5,6,23) 110.8887 -DE/DX = 0.0 ! ! A30 A(8,6,23) 110.3475 -DE/DX = 0.0 ! ! A31 A(10,7,12) 109.6381 -DE/DX = 0.0 ! ! A32 A(6,8,9) 109.5821 -DE/DX = 0.0 ! ! A33 A(6,8,10) 113.1935 -DE/DX = 0.0 ! ! A34 A(6,8,14) 109.6907 -DE/DX = 0.0 ! ! A35 A(9,8,10) 104.1114 -DE/DX = 0.0 ! ! A36 A(9,8,14) 111.2849 -DE/DX = 0.0 ! ! A37 A(10,8,14) 108.892 -DE/DX = 0.0 ! ! A38 A(3,9,8) 109.5821 -DE/DX = 0.0 ! ! A39 A(3,9,12) 113.1935 -DE/DX = 0.0 ! ! A40 A(3,9,15) 109.6907 -DE/DX = 0.0 ! ! A41 A(8,9,12) 104.1114 -DE/DX = 0.0 ! ! A42 A(8,9,15) 111.2849 -DE/DX = 0.0 ! ! A43 A(12,9,15) 108.892 -DE/DX = 0.0 ! ! A44 A(7,10,8) 111.0616 -DE/DX = 0.0 ! ! A45 A(7,10,11) 115.7028 -DE/DX = 0.0 ! ! A46 A(8,10,11) 133.2272 -DE/DX = 0.0 ! ! A47 A(7,12,9) 111.0616 -DE/DX = 0.0 ! ! A48 A(7,12,13) 115.7028 -DE/DX = 0.0 ! ! A49 A(9,12,13) 133.2271 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) -179.2662 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.2662 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.5757 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -58.796 -DE/DX = 0.0 ! ! D7 D(2,1,6,23) -179.9877 -DE/DX = 0.0 ! ! D8 D(22,1,6,5) -121.742 -DE/DX = 0.0 ! ! D9 D(22,1,6,8) 121.8864 -DE/DX = 0.0 ! ! D10 D(22,1,6,23) 0.6946 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.5756 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.796 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 179.9877 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 121.742 -DE/DX = 0.0 ! ! D15 D(21,2,3,9) -121.8864 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) -0.6946 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 55.0346 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 176.4726 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -66.1378 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -59.9991 -DE/DX = 0.0 ! ! D21 D(9,3,4,16) 61.4389 -DE/DX = 0.0 ! ! D22 D(9,3,4,17) 178.8285 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) 178.5531 -DE/DX = 0.0 ! ! D24 D(20,3,4,16) -60.0089 -DE/DX = 0.0 ! ! D25 D(20,3,4,17) 57.3807 -DE/DX = 0.0 ! ! D26 D(2,3,9,8) -55.8793 -DE/DX = 0.0 ! ! D27 D(2,3,9,12) -171.5976 -DE/DX = 0.0 ! ! D28 D(2,3,9,15) 66.568 -DE/DX = 0.0 ! ! D29 D(4,3,9,8) 59.6967 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) -56.0216 -DE/DX = 0.0 ! ! D31 D(4,3,9,15) -177.856 -DE/DX = 0.0 ! ! D32 D(20,3,9,8) -178.5248 -DE/DX = 0.0 ! ! D33 D(20,3,9,12) 65.757 -DE/DX = 0.0 ! ! D34 D(20,3,9,15) -56.0774 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) 120.7804 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -120.3994 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -120.7802 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) 0.0001 -DE/DX = 0.0 ! ! D40 D(16,4,5,19) 118.8203 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 120.3996 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) -118.82 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) 0.0002 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -55.0348 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 59.999 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) -178.5532 -DE/DX = 0.0 ! ! D47 D(18,5,6,1) -176.4728 -DE/DX = 0.0 ! ! D48 D(18,5,6,8) -61.4391 -DE/DX = 0.0 ! ! D49 D(18,5,6,23) 60.0087 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 66.1376 -DE/DX = 0.0 ! ! D51 D(19,5,6,8) -178.8286 -DE/DX = 0.0 ! ! D52 D(19,5,6,23) -57.3808 -DE/DX = 0.0 ! ! D53 D(1,6,8,9) 55.8793 -DE/DX = 0.0 ! ! D54 D(1,6,8,10) 171.5976 -DE/DX = 0.0 ! ! D55 D(1,6,8,14) -66.5681 -DE/DX = 0.0 ! ! D56 D(5,6,8,9) -59.6967 -DE/DX = 0.0 ! ! D57 D(5,6,8,10) 56.0216 -DE/DX = 0.0 ! ! D58 D(5,6,8,14) 177.856 -DE/DX = 0.0 ! ! D59 D(23,6,8,9) 178.5247 -DE/DX = 0.0 ! ! D60 D(23,6,8,10) -65.757 -DE/DX = 0.0 ! ! D61 D(23,6,8,14) 56.0774 -DE/DX = 0.0 ! ! D62 D(12,7,10,8) 1.2857 -DE/DX = 0.0 ! ! D63 D(12,7,10,11) -179.6316 -DE/DX = 0.0 ! ! D64 D(10,7,12,9) -1.2856 -DE/DX = 0.0 ! ! D65 D(10,7,12,13) 179.6315 -DE/DX = 0.0 ! ! D66 D(6,8,9,3) 0.0 -DE/DX = 0.0 ! ! D67 D(6,8,9,12) 121.3624 -DE/DX = 0.0 ! ! D68 D(6,8,9,15) -121.4929 -DE/DX = 0.0 ! ! D69 D(10,8,9,3) -121.3624 -DE/DX = 0.0 ! ! D70 D(10,8,9,12) 0.0 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) 117.1447 -DE/DX = 0.0 ! ! D72 D(14,8,9,3) 121.493 -DE/DX = 0.0 ! ! D73 D(14,8,9,12) -117.1446 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) 0.0001 -DE/DX = 0.0 ! ! D75 D(6,8,10,7) -119.6901 -DE/DX = 0.0 ! ! D76 D(6,8,10,11) 61.4442 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) -0.7638 -DE/DX = 0.0 ! ! D78 D(9,8,10,11) -179.6295 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) 118.029 -DE/DX = 0.0 ! ! D80 D(14,8,10,11) -60.8367 -DE/DX = 0.0 ! ! D81 D(3,9,12,7) 119.6901 -DE/DX = 0.0 ! ! D82 D(3,9,12,13) -61.4441 -DE/DX = 0.0 ! ! D83 D(8,9,12,7) 0.7637 -DE/DX = 0.0 ! ! D84 D(8,9,12,13) 179.6295 -DE/DX = 0.0 ! ! D85 D(15,9,12,7) -118.0291 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:19:31 2013.