Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03444 0.66999 -0.66799 C -2.03408 -0.67205 -0.66703 C -0.81526 -1.30261 -0.01858 C -0.81597 1.30214 -0.02044 H -2.80905 1.30681 -1.06411 H -2.80833 -1.30986 -1.06224 H -0.84033 -2.40941 -0.02925 H -0.84164 2.40891 -0.03269 C -0.7382 0.77289 1.43507 H 0.17324 1.16822 1.91832 H -1.59376 1.16025 2.01464 C -0.73778 -0.77125 1.43617 H -1.59313 -1.15825 2.0163 H 0.17388 -1.16539 1.91998 C 2.26734 0.0009 0.3918 C 0.40744 -0.7792 -0.82185 C 0.40702 0.77825 -0.82296 H 3.32712 0.00098 0.09669 H 0.46058 -1.23212 -1.83037 H 0.4599 1.22976 -1.83212 H 2.07675 0.00162 1.47488 O 1.65621 -1.15762 -0.20388 O 1.65558 1.15823 -0.20554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5178 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5507 estimate D2E/DX2 ! ! R8 R(3,16) 1.5538 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5507 estimate D2E/DX2 ! ! R11 R(4,17) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5441 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,18) 1.1001 estimate D2E/DX2 ! ! R18 R(15,21) 1.0997 estimate D2E/DX2 ! ! R19 R(15,22) 1.4389 estimate D2E/DX2 ! ! R20 R(15,23) 1.4389 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,22) 1.4438 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,23) 1.4438 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5807 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2354 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.1775 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5808 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2353 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1775 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.143 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3718 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.73 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.6543 estimate D2E/DX2 ! ! A11 A(7,3,16) 110.4625 estimate D2E/DX2 ! ! A12 A(12,3,16) 109.2839 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1429 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3718 estimate D2E/DX2 ! ! A15 A(1,4,17) 105.7301 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.6543 estimate D2E/DX2 ! ! A17 A(8,4,17) 110.4624 estimate D2E/DX2 ! ! A18 A(9,4,17) 109.284 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.2576 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.5273 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9973 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5149 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9341 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5383 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9974 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.5273 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.2576 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.5382 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9342 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5148 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5405 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.3467 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.3466 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.5505 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.5504 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1669 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6952 estimate D2E/DX2 ! ! A38 A(3,16,19) 111.7771 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.7814 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.115 estimate D2E/DX2 ! ! A41 A(17,16,22) 105.2267 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.959 estimate D2E/DX2 ! ! A43 A(4,17,16) 109.6951 estimate D2E/DX2 ! ! A44 A(4,17,20) 111.7771 estimate D2E/DX2 ! ! A45 A(4,17,23) 111.7815 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1149 estimate D2E/DX2 ! ! A47 A(16,17,23) 105.2267 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.959 estimate D2E/DX2 ! ! A49 A(15,22,16) 109.4822 estimate D2E/DX2 ! ! A50 A(15,23,17) 109.4822 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.062 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.062 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.8992 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.5115 estimate D2E/DX2 ! ! D7 D(2,1,4,17) 59.079 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7657 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 121.622 estimate D2E/DX2 ! ! D10 D(5,1,4,17) -121.7876 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.8992 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.5114 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -59.0789 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7657 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -121.622 estimate D2E/DX2 ! ! D16 D(6,2,3,16) 121.7876 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7133 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.9679 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -176.7117 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.6326 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.9515 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.369 estimate D2E/DX2 ! ! D23 D(16,3,12,9) 59.5169 estimate D2E/DX2 ! ! D24 D(16,3,12,13) -178.802 estimate D2E/DX2 ! ! D25 D(16,3,12,14) -62.4815 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 55.9558 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -71.6563 estimate D2E/DX2 ! ! D28 D(2,3,16,22) 172.2795 estimate D2E/DX2 ! ! D29 D(7,3,16,17) 178.7016 estimate D2E/DX2 ! ! D30 D(7,3,16,19) 51.0895 estimate D2E/DX2 ! ! D31 D(7,3,16,22) -64.9747 estimate D2E/DX2 ! ! D32 D(12,3,16,17) -59.3323 estimate D2E/DX2 ! ! D33 D(12,3,16,19) 173.0556 estimate D2E/DX2 ! ! D34 D(12,3,16,22) 56.9914 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 176.7116 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.9678 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7133 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3692 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 56.9514 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.6326 estimate D2E/DX2 ! ! D41 D(17,4,9,10) 62.4813 estimate D2E/DX2 ! ! D42 D(17,4,9,11) 178.8019 estimate D2E/DX2 ! ! D43 D(17,4,9,12) -59.5169 estimate D2E/DX2 ! ! D44 D(1,4,17,16) -55.9559 estimate D2E/DX2 ! ! D45 D(1,4,17,20) 71.6561 estimate D2E/DX2 ! ! D46 D(1,4,17,23) -172.2797 estimate D2E/DX2 ! ! D47 D(8,4,17,16) -178.7016 estimate D2E/DX2 ! ! D48 D(8,4,17,20) -51.0897 estimate D2E/DX2 ! ! D49 D(8,4,17,23) 64.9745 estimate D2E/DX2 ! ! D50 D(9,4,17,16) 59.3323 estimate D2E/DX2 ! ! D51 D(9,4,17,20) -173.0558 estimate D2E/DX2 ! ! D52 D(9,4,17,23) -56.9915 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -121.0768 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 120.9973 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -120.9972 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.9261 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0001 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 121.0768 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.926 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -133.4584 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 100.3669 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -18.4079 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 133.4585 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -100.3668 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 18.408 estimate D2E/DX2 ! ! D68 D(3,16,17,4) 0.0 estimate D2E/DX2 ! ! D69 D(3,16,17,20) -126.2961 estimate D2E/DX2 ! ! D70 D(3,16,17,23) 120.391 estimate D2E/DX2 ! ! D71 D(19,16,17,4) 126.2963 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0002 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -113.3127 estimate D2E/DX2 ! ! D74 D(22,16,17,4) -120.3908 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 113.3131 estimate D2E/DX2 ! ! D76 D(22,16,17,23) 0.0002 estimate D2E/DX2 ! ! D77 D(3,16,22,15) -107.8031 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 11.2028 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 131.4663 estimate D2E/DX2 ! ! D80 D(4,17,23,15) 107.8028 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -11.203 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -131.4665 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.034443 0.669990 -0.667985 2 6 0 -2.034077 -0.672050 -0.667028 3 6 0 -0.815260 -1.302608 -0.018581 4 6 0 -0.815969 1.302135 -0.020438 5 1 0 -2.809046 1.306810 -1.064107 6 1 0 -2.808334 -1.309856 -1.062242 7 1 0 -0.840327 -2.409409 -0.029253 8 1 0 -0.841639 2.408906 -0.032688 9 6 0 -0.738200 0.772893 1.435072 10 1 0 0.173243 1.168217 1.918320 11 1 0 -1.593761 1.160253 2.014644 12 6 0 -0.737780 -0.771249 1.436172 13 1 0 -1.593131 -1.158248 2.016296 14 1 0 0.173877 -1.165389 1.919984 15 6 0 2.267337 0.000899 0.391798 16 6 0 0.407439 -0.779204 -0.821850 17 6 0 0.407015 0.778253 -0.822961 18 1 0 3.327119 0.000977 0.096691 19 1 0 0.460576 -1.232124 -1.830365 20 1 0 0.459903 1.229761 -1.832122 21 1 0 2.076747 0.001622 1.474884 22 8 0 1.656213 -1.157618 -0.203879 23 8 0 1.655583 1.158229 -0.205535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342040 0.000000 3 C 2.408169 1.517762 0.000000 4 C 1.517763 2.408168 2.604744 0.000000 5 H 1.078175 2.161975 3.446356 2.249805 0.000000 6 H 2.161975 1.078176 2.249805 3.446356 2.616667 7 H 3.364014 2.202320 1.107136 3.711634 4.330942 8 H 2.202320 3.364013 3.711635 1.107136 2.479744 9 C 2.472586 2.861115 2.535103 1.550695 3.289280 10 H 3.436725 3.865601 3.291459 2.180655 4.219968 11 H 2.762437 3.277587 3.287210 2.183266 3.313171 12 C 2.861115 2.472585 1.550694 2.535103 3.854850 13 H 3.277587 2.762435 2.183265 3.287210 4.128419 14 H 3.865602 3.436725 2.180655 3.291460 4.890235 15 C 4.480640 4.480640 3.371935 3.371933 5.440104 16 C 2.843699 2.448765 1.553765 2.543808 3.841343 17 C 2.448766 2.843699 2.543809 1.553765 3.268114 18 H 5.456982 5.456982 4.344183 4.344181 6.380061 19 H 3.345786 2.808973 2.217045 3.365690 4.209960 20 H 2.808971 3.345783 3.365689 2.217044 3.358841 21 H 4.684067 4.684068 3.506445 3.506441 5.658707 22 O 4.144453 3.750803 2.482647 3.492237 5.172227 23 O 3.750804 4.144453 3.492239 2.482648 4.548861 6 7 8 9 10 6 H 0.000000 7 H 2.479745 0.000000 8 H 4.330942 4.818316 0.000000 9 C 3.854851 3.504529 2.200354 0.000000 10 H 4.890235 4.197591 2.525020 1.104780 0.000000 11 H 4.128420 4.181826 2.513243 1.103601 1.769645 12 C 3.289280 2.200353 3.504529 1.544142 2.196351 13 H 3.313171 2.513243 4.181825 2.190441 2.922690 14 H 4.219967 2.525019 4.197593 2.196352 2.333607 15 C 5.440105 3.955306 3.955302 3.273782 2.842205 16 C 3.268115 2.200613 3.513832 2.969039 3.369841 17 C 3.841344 3.513833 2.200613 2.531849 2.778730 18 H 6.380062 4.815956 4.815953 4.349016 3.824620 19 H 3.358843 2.514429 4.264329 4.015001 4.460587 20 H 4.209958 4.264328 2.514430 3.509806 3.761885 21 H 5.658710 4.072446 4.072440 2.918967 2.276161 22 O 4.548862 2.798247 4.357598 3.485147 3.480293 23 O 5.172228 4.357601 2.798247 2.927503 2.590018 11 12 13 14 15 11 H 0.000000 12 C 2.190441 0.000000 13 H 2.318502 1.103602 0.000000 14 H 2.922690 1.104780 1.769645 0.000000 15 C 4.345781 3.273783 4.345783 2.842210 0.000000 16 C 3.976430 2.531848 3.492997 2.778731 2.353874 17 C 3.492997 2.969039 3.976431 3.369843 2.353873 18 H 5.407173 4.349017 5.407175 3.824623 1.100103 19 H 4.972712 3.509804 4.361189 3.761884 3.118131 20 H 4.361190 4.015001 4.972711 4.460589 3.118131 21 H 3.886695 2.918971 3.886699 2.276168 1.099727 22 O 4.566914 2.927499 3.935405 2.590014 1.438911 23 O 3.935408 3.485150 4.566918 3.480299 1.438910 16 17 18 19 20 16 C 0.000000 17 C 1.557457 0.000000 18 H 3.158628 3.158627 0.000000 19 H 1.106825 2.249299 3.667581 0.000000 20 H 2.249298 1.106825 3.667582 2.461886 0.000000 21 H 2.944701 2.944699 1.860873 3.880568 3.880567 22 O 1.443787 2.385656 2.055386 2.020039 3.127605 23 O 2.385656 1.443786 2.055384 3.127603 2.020038 21 22 23 21 H 0.000000 22 O 2.083010 0.000000 23 O 2.083009 2.315848 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.021264 -0.671023 -0.659368 2 6 0 2.021265 0.671017 -0.659371 3 6 0 0.793163 1.302372 -0.029483 4 6 0 0.793160 -1.302372 -0.029477 5 1 0 2.801465 -1.308338 -1.043529 6 1 0 2.801468 1.308329 -1.043536 7 1 0 0.818699 2.409158 -0.040570 8 1 0 0.818695 -2.409159 -0.040558 9 6 0 0.694008 -0.772068 1.424346 10 1 0 -0.224600 -1.166797 1.894332 11 1 0 1.540787 -1.159247 2.016793 12 6 0 0.694010 0.772075 1.424341 13 1 0 1.540790 1.159255 2.016786 14 1 0 -0.224596 1.166810 1.894327 15 6 0 -2.295540 0.000001 0.336153 16 6 0 -0.417662 0.778727 -0.850389 17 6 0 -0.417663 -0.778730 -0.850385 18 1 0 -3.350838 0.000001 0.025393 19 1 0 -0.455738 1.230940 -1.859901 20 1 0 -0.455737 -1.230946 -1.859897 21 1 0 -2.121001 0.000001 1.421942 22 8 0 -1.675338 1.157924 -0.251237 23 8 0 -1.675340 -1.157923 -0.251237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947865 1.1846400 1.0819382 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0923520326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580150991 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18364 -1.06629 -0.98000 -0.86154 -0.74911 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50793 -0.49500 -0.47922 Alpha occ. eigenvalues -- -0.44837 -0.43071 -0.42884 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38515 -0.37262 -0.35263 -0.32929 Alpha occ. eigenvalues -- -0.32199 -0.30265 -0.30191 -0.26084 -0.25980 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13059 0.13835 0.14128 0.15484 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17182 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21290 0.22460 0.22575 0.24150 0.24378 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31421 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42256 0.48620 0.49990 0.51480 0.53135 Alpha virt. eigenvalues -- 0.54796 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64067 0.66157 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71029 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79113 0.80528 0.80968 0.82898 0.83013 Alpha virt. eigenvalues -- 0.83964 0.84422 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89799 0.91337 0.91366 0.93343 Alpha virt. eigenvalues -- 0.93733 0.94214 0.96159 1.03087 1.03662 Alpha virt. eigenvalues -- 1.07407 1.10337 1.11322 1.16164 1.17379 Alpha virt. eigenvalues -- 1.20401 1.22201 1.25945 1.30557 1.33191 Alpha virt. eigenvalues -- 1.37712 1.39366 1.49006 1.49444 1.53748 Alpha virt. eigenvalues -- 1.58189 1.58976 1.63592 1.64039 1.67746 Alpha virt. eigenvalues -- 1.69804 1.71821 1.73108 1.76146 1.77606 Alpha virt. eigenvalues -- 1.79274 1.82318 1.82698 1.86574 1.89714 Alpha virt. eigenvalues -- 1.92387 1.93216 1.96602 1.99079 2.00887 Alpha virt. eigenvalues -- 2.02526 2.04843 2.05056 2.07233 2.10118 Alpha virt. eigenvalues -- 2.11816 2.12482 2.18805 2.19845 2.20269 Alpha virt. eigenvalues -- 2.23595 2.25144 2.30636 2.35068 2.37164 Alpha virt. eigenvalues -- 2.38491 2.40626 2.42827 2.43745 2.44718 Alpha virt. eigenvalues -- 2.47302 2.53442 2.57482 2.60847 2.66172 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69736 2.73105 2.77433 Alpha virt. eigenvalues -- 2.78619 2.82348 2.87192 2.89511 2.91316 Alpha virt. eigenvalues -- 2.99829 3.15192 3.99710 4.17099 4.18437 Alpha virt. eigenvalues -- 4.26434 4.28140 4.41658 4.42823 4.55702 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983987 0.652713 -0.049415 0.343013 0.367392 -0.047090 2 C 0.652713 4.983987 0.343014 -0.049415 -0.047090 0.367391 3 C -0.049415 0.343014 5.068225 0.008575 0.005331 -0.044066 4 C 0.343013 -0.049415 0.008575 5.068226 -0.044066 0.005331 5 H 0.367392 -0.047090 0.005331 -0.044066 0.592851 -0.006086 6 H -0.047090 0.367391 -0.044066 0.005331 -0.006086 0.592851 7 H 0.006466 -0.033905 0.369554 -0.000038 -0.000115 -0.006160 8 H -0.033905 0.006466 -0.000038 0.369554 -0.006160 -0.000115 9 C -0.027271 -0.034141 -0.039876 0.345118 0.003723 -0.000178 10 H 0.005231 0.000925 0.001512 -0.033160 -0.000204 0.000021 11 H -0.004724 0.002037 0.001718 -0.030137 0.000541 -0.000009 12 C -0.034141 -0.027271 0.345118 -0.039876 -0.000178 0.003723 13 H 0.002037 -0.004724 -0.030137 0.001718 -0.000009 0.000541 14 H 0.000925 0.005231 -0.033160 0.001512 0.000021 -0.000204 15 C -0.000136 -0.000136 0.000740 0.000740 0.000001 0.000001 16 C -0.016836 -0.036271 0.344431 -0.046606 -0.000006 0.002528 17 C -0.036271 -0.016836 -0.046606 0.344430 0.002528 -0.000006 18 H 0.000015 0.000015 -0.000397 -0.000397 0.000000 0.000000 19 H 0.001162 0.001915 -0.057213 0.003152 0.000006 0.000257 20 H 0.001915 0.001162 0.003152 -0.057213 0.000257 0.000006 21 H -0.000113 -0.000113 0.002583 0.002583 0.000001 0.000001 22 O 0.000858 0.002647 -0.046711 -0.001102 0.000003 -0.000059 23 O 0.002647 0.000858 -0.001102 -0.046711 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.006466 -0.033905 -0.027271 0.005231 -0.004724 -0.034141 2 C -0.033905 0.006466 -0.034141 0.000925 0.002037 -0.027271 3 C 0.369554 -0.000038 -0.039876 0.001512 0.001718 0.345118 4 C -0.000038 0.369554 0.345118 -0.033160 -0.030137 -0.039876 5 H -0.000115 -0.006160 0.003723 -0.000204 0.000541 -0.000178 6 H -0.006160 -0.000115 -0.000178 0.000021 -0.000009 0.003723 7 H 0.608525 0.000001 0.005117 -0.000133 -0.000147 -0.040295 8 H 0.000001 0.608525 -0.040295 -0.001192 -0.002431 0.005117 9 C 0.005117 -0.040295 5.092534 0.360283 0.368145 0.356049 10 H -0.000133 -0.001192 0.360283 0.592699 -0.035501 -0.034260 11 H -0.000147 -0.002431 0.368145 -0.035501 0.593590 -0.031224 12 C -0.040295 0.005117 0.356049 -0.034260 -0.031224 5.092535 13 H -0.002431 -0.000147 -0.031224 0.004334 -0.011337 0.368145 14 H -0.001192 -0.000133 -0.034260 -0.010886 0.004334 0.360283 15 C -0.000360 -0.000360 0.000537 -0.000866 0.000027 0.000537 16 C -0.035562 0.005106 -0.024030 0.002702 0.000180 -0.025019 17 C 0.005106 -0.035562 -0.025018 -0.010014 0.004391 -0.024030 18 H -0.000002 -0.000002 0.000143 0.000141 -0.000002 0.000143 19 H -0.004831 -0.000130 0.000035 -0.000033 0.000008 0.005566 20 H -0.000130 -0.004831 0.005566 0.000240 -0.000132 0.000035 21 H 0.000074 0.000074 -0.000994 0.000132 0.000003 -0.000994 22 O 0.000920 -0.000068 0.000940 -0.000406 -0.000018 -0.002134 23 O -0.000068 0.000920 -0.002134 0.010286 0.000184 0.000940 13 14 15 16 17 18 1 C 0.002037 0.000925 -0.000136 -0.016836 -0.036271 0.000015 2 C -0.004724 0.005231 -0.000136 -0.036271 -0.016836 0.000015 3 C -0.030137 -0.033160 0.000740 0.344431 -0.046606 -0.000397 4 C 0.001718 0.001512 0.000740 -0.046606 0.344430 -0.000397 5 H -0.000009 0.000021 0.000001 -0.000006 0.002528 0.000000 6 H 0.000541 -0.000204 0.000001 0.002528 -0.000006 0.000000 7 H -0.002431 -0.001192 -0.000360 -0.035562 0.005106 -0.000002 8 H -0.000147 -0.000133 -0.000360 0.005106 -0.035562 -0.000002 9 C -0.031224 -0.034260 0.000537 -0.024030 -0.025018 0.000143 10 H 0.004334 -0.010886 -0.000866 0.002702 -0.010014 0.000141 11 H -0.011337 0.004334 0.000027 0.000180 0.004391 -0.000002 12 C 0.368145 0.360283 0.000537 -0.025019 -0.024030 0.000143 13 H 0.593590 -0.035501 0.000027 0.004391 0.000180 -0.000002 14 H -0.035501 0.592699 -0.000866 -0.010014 0.002702 0.000141 15 C 0.000027 -0.000866 4.661501 -0.053650 -0.053650 0.371661 16 C 0.004391 -0.010014 -0.053650 4.901011 0.326111 0.002727 17 C 0.000180 0.002702 -0.053650 0.326111 4.901009 0.002727 18 H -0.000002 0.000141 0.371661 0.002727 0.002727 0.604657 19 H -0.000132 0.000240 0.005780 0.374898 -0.034085 0.000198 20 H 0.000008 -0.000033 0.005780 -0.034085 0.374898 0.000198 21 H 0.000003 0.000132 0.347576 0.002402 0.002402 -0.062420 22 O 0.000184 0.010286 0.254591 0.219191 -0.031220 -0.034346 23 O -0.000018 -0.000406 0.254591 -0.031220 0.219191 -0.034346 19 20 21 22 23 1 C 0.001162 0.001915 -0.000113 0.000858 0.002647 2 C 0.001915 0.001162 -0.000113 0.002647 0.000858 3 C -0.057213 0.003152 0.002583 -0.046711 -0.001102 4 C 0.003152 -0.057213 0.002583 -0.001102 -0.046711 5 H 0.000006 0.000257 0.000001 0.000003 -0.000059 6 H 0.000257 0.000006 0.000001 -0.000059 0.000003 7 H -0.004831 -0.000130 0.000074 0.000920 -0.000068 8 H -0.000130 -0.004831 0.000074 -0.000068 0.000920 9 C 0.000035 0.005566 -0.000994 0.000940 -0.002134 10 H -0.000033 0.000240 0.000132 -0.000406 0.010286 11 H 0.000008 -0.000132 0.000003 -0.000018 0.000184 12 C 0.005566 0.000035 -0.000994 -0.002134 0.000940 13 H -0.000132 0.000008 0.000003 0.000184 -0.000018 14 H 0.000240 -0.000033 0.000132 0.010286 -0.000406 15 C 0.005780 0.005780 0.347576 0.254591 0.254591 16 C 0.374898 -0.034085 0.002402 0.219191 -0.031220 17 C -0.034085 0.374898 0.002402 -0.031220 0.219191 18 H 0.000198 0.000198 -0.062420 -0.034346 -0.034346 19 H 0.607919 -0.005359 -0.000561 -0.044342 0.002535 20 H -0.005359 0.607919 -0.000561 0.002535 -0.044342 21 H -0.000561 -0.000561 0.683974 -0.052493 -0.052493 22 O -0.044342 0.002535 -0.052493 8.286458 -0.046010 23 O 0.002535 -0.044342 -0.052493 -0.046010 8.286457 Mulliken charges: 1 1 C -0.118458 2 C -0.118458 3 C -0.145231 4 C -0.145231 5 H 0.131321 6 H 0.131321 7 H 0.129606 8 H 0.129605 9 C -0.278769 10 H 0.148151 11 H 0.140504 12 C -0.278769 13 H 0.140504 14 H 0.148151 15 C 0.205936 16 C 0.127620 17 C 0.127621 18 H 0.149147 19 H 0.143015 20 H 0.143015 21 H 0.128804 22 O -0.519702 23 O -0.519702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012863 2 C 0.012863 3 C -0.015625 4 C -0.015626 9 C 0.009885 12 C 0.009885 15 C 0.483887 16 C 0.270636 17 C 0.270636 22 O -0.519702 23 O -0.519702 Electronic spatial extent (au): = 1324.8711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3615 Y= 0.0000 Z= 0.1179 Tot= 1.3666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5369 YY= -66.7361 ZZ= -63.3275 XY= 0.0000 XZ= -2.0292 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3299 YY= -1.8693 ZZ= 1.5393 XY= 0.0000 XZ= -2.0292 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3130 YYY= 0.0000 ZZZ= -2.6925 XYY= 9.5824 XXY= 0.0000 XXZ= 1.7805 XZZ= -6.5500 YZZ= 0.0000 YYZ= -2.7129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.0157 YYYY= -450.9495 ZZZZ= -383.5373 XXXY= -0.0001 XXXZ= -15.5430 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5185 ZZZY= 0.0000 XXYY= -234.0380 XXZZ= -209.4370 YYZZ= -136.5778 XXYZ= 0.0000 YYXZ= -4.0936 ZZXY= 0.0000 N-N= 6.750923520326D+02 E-N=-2.515347597906D+03 KE= 4.958005598886D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004520816 -0.001282018 0.002627257 2 6 0.004518983 0.001287755 0.002624814 3 6 -0.002632057 -0.001824960 -0.004882374 4 6 -0.002633258 0.001816953 -0.004884720 5 1 -0.006906631 -0.000399733 -0.003635535 6 1 -0.006906287 0.000391157 -0.003635804 7 1 0.000233040 0.008646600 -0.001014494 8 1 0.000237777 -0.008647970 -0.001002134 9 6 0.003258751 0.007556679 0.007635062 10 1 -0.005225602 -0.001215755 -0.003019857 11 1 0.004057586 -0.000771872 -0.004198101 12 6 0.003262654 -0.007544357 0.007646762 13 1 0.004057373 0.000768229 -0.004199396 14 1 -0.005226350 0.001208798 -0.003021745 15 6 -0.018394556 -0.000022242 -0.023776748 16 6 0.012757353 -0.007496252 0.002951912 17 6 0.012752646 0.007507025 0.002940741 18 1 -0.001912672 0.000006282 0.009626303 19 1 -0.006915675 0.006272096 0.006145246 20 1 -0.006912260 -0.006266957 0.006154244 21 1 0.007568192 0.000001742 -0.000308304 22 8 0.003216487 0.013239037 0.004603972 23 8 0.003223689 -0.013230237 0.004622898 ------------------------------------------------------------------- Cartesian Forces: Max 0.023776748 RMS 0.006564484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013278491 RMS 0.003055706 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03628 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07169 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08431 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18922 0.20783 0.23750 0.24149 Eigenvalues --- 0.25433 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32938 0.32938 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36131 0.36216 0.36216 0.36231 Eigenvalues --- 0.39145 0.39322 0.50943 RFO step: Lambda=-7.86178485D-03 EMin= 3.62552190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02357859 RMS(Int)= 0.00060256 Iteration 2 RMS(Cart)= 0.00054203 RMS(Int)= 0.00029550 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52578 R2 2.86816 0.00118 0.00000 0.00193 0.00189 2.87004 R3 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R4 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R5 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R8 2.93619 -0.00192 0.00000 -0.00699 -0.00687 2.92932 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R11 2.93619 -0.00192 0.00000 -0.00699 -0.00687 2.92932 R12 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R14 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R15 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R16 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R17 2.07889 -0.00442 0.00000 -0.01284 -0.01284 2.06605 R18 2.07818 -0.00162 0.00000 -0.00469 -0.00469 2.07350 R19 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R20 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R21 2.94317 -0.00465 0.00000 -0.01535 -0.01519 2.92798 R22 2.09160 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R23 2.72836 -0.00485 0.00000 -0.01183 -0.01188 2.71648 R24 2.09160 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R25 2.72836 -0.00485 0.00000 -0.01183 -0.01188 2.71648 A1 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99394 A2 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A3 2.08004 0.00511 0.00000 0.03287 0.03290 2.11293 A4 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A5 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A6 2.08004 0.00511 0.00000 0.03287 0.03290 2.11293 A7 1.97472 -0.00101 0.00000 -0.01277 -0.01273 1.96198 A8 1.87399 0.00149 0.00000 0.01244 0.01247 1.88646 A9 1.84534 0.00091 0.00000 0.01539 0.01541 1.86074 A10 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A11 1.92793 -0.00021 0.00000 -0.01014 -0.01017 1.91776 A12 1.90736 -0.00101 0.00000 -0.00733 -0.00735 1.90001 A13 1.97472 -0.00101 0.00000 -0.01277 -0.01273 1.96198 A14 1.87399 0.00149 0.00000 0.01244 0.01247 1.88646 A15 1.84534 0.00091 0.00000 0.01539 0.01541 1.86074 A16 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A17 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A18 1.90736 -0.00101 0.00000 -0.00733 -0.00735 1.90001 A19 1.90690 0.00013 0.00000 -0.00072 -0.00066 1.90625 A20 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A22 1.85904 -0.00023 0.00000 0.00185 0.00172 1.86075 A23 1.93617 0.00125 0.00000 0.01244 0.01234 1.94851 A24 1.92926 0.00113 0.00000 0.01000 0.00993 1.93918 A25 1.91982 -0.00144 0.00000 -0.01043 -0.01045 1.90937 A26 1.91161 -0.00082 0.00000 -0.01309 -0.01306 1.89855 A27 1.90690 0.00013 0.00000 -0.00072 -0.00066 1.90625 A28 1.92926 0.00113 0.00000 0.01001 0.00993 1.93918 A29 1.93617 0.00125 0.00000 0.01244 0.01234 1.94851 A30 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 A31 2.01656 -0.00803 0.00000 -0.07551 -0.07544 1.94112 A32 1.87355 0.00156 0.00000 0.02213 0.02143 1.89499 A33 1.87355 0.00156 0.00000 0.02213 0.02143 1.89499 A34 1.91202 0.00106 0.00000 0.00967 0.00951 1.92153 A35 1.91202 0.00106 0.00000 0.00967 0.00951 1.92153 A36 1.87042 0.00362 0.00000 0.01842 0.01817 1.88858 A37 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91099 A38 1.95088 -0.00289 0.00000 -0.03676 -0.03817 1.91271 A39 1.95095 0.00334 0.00000 0.03565 0.03555 1.98651 A40 1.99168 -0.00100 0.00000 -0.03054 -0.03166 1.96002 A41 1.83655 -0.00158 0.00000 -0.00058 -0.00075 1.83581 A42 1.81443 0.00223 0.00000 0.04240 0.04307 1.85749 A43 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91099 A44 1.95088 -0.00289 0.00000 -0.03676 -0.03817 1.91271 A45 1.95095 0.00334 0.00000 0.03565 0.03555 1.98651 A46 1.99168 -0.00100 0.00000 -0.03054 -0.03166 1.96002 A47 1.83655 -0.00158 0.00000 -0.00058 -0.00075 1.83581 A48 1.81443 0.00223 0.00000 0.04240 0.04307 1.85749 A49 1.91082 -0.00023 0.00000 -0.00813 -0.00787 1.90296 A50 1.91082 -0.00023 0.00000 -0.00813 -0.00787 1.90296 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12522 0.00084 0.00000 0.00552 0.00531 3.13053 D3 -3.12522 -0.00084 0.00000 -0.00552 -0.00531 -3.13053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13983 -0.00112 0.00000 -0.01273 -0.01262 3.13073 D6 -1.00376 -0.00086 0.00000 -0.00802 -0.00810 -1.01187 D7 1.03112 -0.00088 0.00000 -0.00302 -0.00278 1.02834 D8 -0.01336 -0.00044 0.00000 -0.00821 -0.00811 -0.02148 D9 2.12270 -0.00018 0.00000 -0.00350 -0.00360 2.11911 D10 -2.12559 -0.00020 0.00000 0.00150 0.00172 -2.12387 D11 3.13983 0.00112 0.00000 0.01273 0.01262 -3.13073 D12 1.00376 0.00086 0.00000 0.00802 0.00810 1.01187 D13 -1.03112 0.00088 0.00000 0.00302 0.00278 -1.02834 D14 0.01336 0.00044 0.00000 0.00821 0.00811 0.02148 D15 -2.12271 0.00018 0.00000 0.00350 0.00360 -2.11911 D16 2.12559 0.00020 0.00000 -0.00150 -0.00172 2.12387 D17 -0.95493 -0.00015 0.00000 -0.00561 -0.00575 -0.96067 D18 1.16881 -0.00019 0.00000 -0.00833 -0.00834 1.16047 D19 -3.08420 -0.00087 0.00000 -0.01392 -0.01395 -3.09815 D20 -3.11773 0.00019 0.00000 -0.00010 -0.00026 -3.11798 D21 -0.99399 0.00014 0.00000 -0.00283 -0.00285 -0.99684 D22 1.03618 -0.00053 0.00000 -0.00841 -0.00846 1.02772 D23 1.03877 0.00119 0.00000 0.01528 0.01520 1.05396 D24 -3.12068 0.00115 0.00000 0.01255 0.01260 -3.10808 D25 -1.09051 0.00048 0.00000 0.00697 0.00699 -1.08352 D26 0.97661 -0.00051 0.00000 -0.00054 -0.00040 0.97621 D27 -1.25064 0.00278 0.00000 0.07030 0.06980 -1.18084 D28 3.00684 -0.00030 0.00000 0.01790 0.01811 3.02495 D29 3.11893 -0.00129 0.00000 -0.01223 -0.01215 3.10678 D30 0.89168 0.00201 0.00000 0.05861 0.05805 0.94973 D31 -1.13402 -0.00107 0.00000 0.00621 0.00636 -1.12767 D32 -1.03554 -0.00223 0.00000 -0.01951 -0.01942 -1.05497 D33 3.02039 0.00106 0.00000 0.05133 0.05078 3.07117 D34 0.99469 -0.00202 0.00000 -0.00106 -0.00091 0.99378 D35 3.08420 0.00087 0.00000 0.01392 0.01395 3.09815 D36 -1.16881 0.00019 0.00000 0.00833 0.00834 -1.16047 D37 0.95493 0.00015 0.00000 0.00561 0.00575 0.96067 D38 -1.03619 0.00053 0.00000 0.00841 0.00846 -1.02772 D39 0.99399 -0.00014 0.00000 0.00283 0.00285 0.99684 D40 3.11773 -0.00019 0.00000 0.00010 0.00026 3.11798 D41 1.09051 -0.00048 0.00000 -0.00697 -0.00699 1.08352 D42 3.12068 -0.00115 0.00000 -0.01255 -0.01260 3.10808 D43 -1.03877 -0.00119 0.00000 -0.01528 -0.01520 -1.05396 D44 -0.97661 0.00051 0.00000 0.00054 0.00040 -0.97621 D45 1.25063 -0.00278 0.00000 -0.07029 -0.06980 1.18083 D46 -3.00685 0.00030 0.00000 -0.01790 -0.01811 -3.02495 D47 -3.11893 0.00129 0.00000 0.01223 0.01215 -3.10678 D48 -0.89168 -0.00201 0.00000 -0.05861 -0.05805 -0.94973 D49 1.13402 0.00107 0.00000 -0.00621 -0.00636 1.12766 D50 1.03554 0.00223 0.00000 0.01951 0.01942 1.05497 D51 -3.02039 -0.00106 0.00000 -0.05133 -0.05078 -3.07117 D52 -0.99469 0.00202 0.00000 0.00106 0.00091 -0.99378 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11319 0.00123 0.00000 0.01671 0.01675 -2.09644 D55 2.11180 0.00002 0.00000 0.00030 0.00022 2.11202 D56 -2.11180 -0.00002 0.00000 -0.00030 -0.00022 -2.11202 D57 2.05820 0.00121 0.00000 0.01641 0.01653 2.07472 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11319 -0.00123 0.00000 -0.01671 -0.01675 2.09644 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05820 -0.00121 0.00000 -0.01641 -0.01653 -2.07472 D62 -2.32929 -0.00481 0.00000 -0.04424 -0.04468 -2.37397 D63 1.75173 0.00344 0.00000 0.02855 0.02868 1.78041 D64 -0.32128 -0.00049 0.00000 0.00112 0.00095 -0.32033 D65 2.32929 0.00481 0.00000 0.04423 0.04468 2.37397 D66 -1.75173 -0.00344 0.00000 -0.02855 -0.02868 -1.78041 D67 0.32128 0.00049 0.00000 -0.00112 -0.00095 0.32033 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.20428 0.00442 0.00000 0.07569 0.07536 -2.12892 D70 2.10122 0.00319 0.00000 0.04011 0.03995 2.14117 D71 2.20429 -0.00442 0.00000 -0.07569 -0.07536 2.12893 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97768 -0.00123 0.00000 -0.03558 -0.03541 -2.01309 D74 -2.10122 -0.00319 0.00000 -0.04011 -0.03995 -2.14117 D75 1.97769 0.00123 0.00000 0.03558 0.03541 2.01309 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88152 -0.00143 0.00000 -0.01771 -0.01777 -1.89929 D78 0.19553 -0.00028 0.00000 -0.00317 -0.00304 0.19248 D79 2.29452 -0.00109 0.00000 -0.01839 -0.01922 2.27530 D80 1.88151 0.00143 0.00000 0.01771 0.01777 1.89929 D81 -0.19553 0.00028 0.00000 0.00317 0.00304 -0.19249 D82 -2.29452 0.00109 0.00000 0.01839 0.01922 -2.27531 Item Value Threshold Converged? Maximum Force 0.013278 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.130857 0.001800 NO RMS Displacement 0.023623 0.001200 NO Predicted change in Energy=-4.234670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.035040 0.667259 -0.674077 2 6 0 -2.034676 -0.669329 -0.673125 3 6 0 -0.816008 -1.292168 -0.014678 4 6 0 -0.816712 1.291701 -0.016521 5 1 0 -2.826177 1.285318 -1.090414 6 1 0 -2.825475 -1.288411 -1.088580 7 1 0 -0.841213 -2.385148 -0.040148 8 1 0 -0.842513 2.384629 -0.043549 9 6 0 -0.741713 0.777511 1.445160 10 1 0 0.156471 1.182047 1.924063 11 1 0 -1.597970 1.171950 2.001921 12 6 0 -0.741290 -0.775854 1.446267 13 1 0 -1.597332 -1.169965 2.003590 14 1 0 0.157114 -1.179218 1.925747 15 6 0 2.284536 0.000885 0.366125 16 6 0 0.420968 -0.775161 -0.792812 17 6 0 0.420546 0.774259 -0.793917 18 1 0 3.345533 0.000985 0.102291 19 1 0 0.417924 -1.190834 -1.804213 20 1 0 0.417273 1.188486 -1.805910 21 1 0 2.145994 0.001624 1.454590 22 8 0 1.676737 -1.150907 -0.202669 23 8 0 1.676109 1.151531 -0.204314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336588 0.000000 3 C 2.400042 1.518760 0.000000 4 C 1.518760 2.400042 2.583870 0.000000 5 H 1.086844 2.149709 3.441137 2.278429 0.000000 6 H 2.149708 1.086844 2.278429 3.441137 2.573730 7 H 3.338304 2.183815 1.093567 3.677006 4.302959 8 H 2.183815 3.338304 3.677006 1.093567 2.497866 9 C 2.485159 2.872669 2.533815 1.551298 3.321444 10 H 3.437741 3.869639 3.290316 2.173701 4.241925 11 H 2.758027 3.276719 3.278722 2.167674 3.329246 12 C 2.872669 2.485159 1.551298 2.533815 3.876846 13 H 3.276719 2.758026 2.167674 3.278722 4.136585 14 H 3.869639 3.437741 2.173701 3.290316 4.906240 15 C 4.492751 4.492751 3.380883 3.380882 5.467235 16 C 2.850728 2.460836 1.550128 2.531087 3.857213 17 C 2.460836 2.850728 2.531087 1.550128 3.300045 18 H 5.476973 5.476973 4.359398 4.359397 6.415766 19 H 3.278223 2.750741 2.176072 3.298961 4.143069 20 H 2.750739 3.278221 3.298960 2.176072 3.322842 21 H 4.738706 4.738707 3.550507 3.550505 5.731264 22 O 4.159957 3.771979 2.503811 3.495464 5.196105 23 O 3.771979 4.159957 3.495465 2.503812 4.590605 6 7 8 9 10 6 H 0.000000 7 H 2.497866 0.000000 8 H 4.302959 4.769778 0.000000 9 C 3.876846 3.495490 2.192998 0.000000 10 H 4.906240 4.192658 2.513100 1.095323 0.000000 11 H 4.136586 4.170812 2.495045 1.094870 1.756197 12 C 3.321444 2.192998 3.495490 1.553366 2.206273 13 H 3.329246 2.495046 4.170812 2.199226 2.934981 14 H 4.241925 2.513099 4.192659 2.206274 2.361266 15 C 5.467235 3.953292 3.953290 3.305396 2.889805 16 C 3.300045 2.179830 3.484545 2.961610 3.358874 17 C 3.857213 3.484545 2.179831 2.522761 2.761059 18 H 6.415766 4.821075 4.821074 4.371712 3.857963 19 H 3.322844 2.474618 4.180021 3.972098 4.427072 20 H 4.143067 4.180019 2.474619 3.475860 3.739086 21 H 5.731266 4.105402 4.105399 2.990140 2.360509 22 O 4.590605 2.808885 4.344186 3.504716 3.503837 23 O 5.196105 4.344187 2.808885 2.950681 2.615382 11 12 13 14 15 11 H 0.000000 12 C 2.199226 0.000000 13 H 2.341916 1.094870 0.000000 14 H 2.934981 1.095323 1.756196 0.000000 15 C 4.372765 3.305397 4.372766 2.889808 0.000000 16 C 3.959531 2.522760 3.471206 2.761059 2.327717 17 C 3.471206 2.961611 3.959531 3.358876 2.327717 18 H 5.423834 4.371713 5.423834 3.857964 1.093308 19 H 4.912558 3.475860 4.308255 3.739085 3.100774 20 H 4.308254 3.972097 4.912558 4.427073 3.100775 21 H 3.960618 2.990142 3.960620 2.360513 1.097246 22 O 4.580347 2.950679 3.948097 2.615380 1.421116 23 O 3.948099 3.504718 4.580350 3.503841 1.421116 16 17 18 19 20 16 C 0.000000 17 C 1.549421 0.000000 18 H 3.155422 3.155422 0.000000 19 H 1.093492 2.209591 3.691352 0.000000 20 H 2.209591 1.093492 3.691354 2.379320 0.000000 21 H 2.937673 2.937672 1.807652 3.876593 3.876593 22 O 1.437500 2.373574 2.050545 2.037436 3.103126 23 O 2.373574 1.437500 2.050545 3.103124 2.037436 21 22 23 21 H 0.000000 22 O 2.072447 0.000000 23 O 2.072447 2.302438 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.027649 -0.668296 -0.668399 2 6 0 2.027649 0.668292 -0.668402 3 6 0 0.799508 1.291935 -0.028579 4 6 0 0.799507 -1.291935 -0.028575 5 1 0 2.824709 -1.286868 -1.072495 6 1 0 2.824710 1.286862 -1.072500 7 1 0 0.825399 2.384889 -0.054449 8 1 0 0.825397 -2.384889 -0.054440 9 6 0 0.702943 -0.776680 1.431464 10 1 0 -0.202373 -1.180629 1.897256 11 1 0 1.550721 -1.170955 2.001167 12 6 0 0.702944 0.776685 1.431461 13 1 0 1.550722 1.170961 2.001163 14 1 0 -0.202371 1.180637 1.897252 15 6 0 -2.306718 0.000000 0.307029 16 6 0 -0.425916 0.774709 -0.824640 17 6 0 -0.425916 -0.774712 -0.824638 18 1 0 -3.363677 0.000001 0.027459 19 1 0 -0.407725 1.189658 -1.836179 20 1 0 -0.407724 -1.189662 -1.836176 21 1 0 -2.184365 0.000001 1.397432 22 8 0 -1.690208 1.151219 -0.253489 23 8 0 -1.690209 -1.151219 -0.253488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131877 1.1750591 1.0761412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8700998000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000116 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501587 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 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 0.002321493 0.003884483 0.000545298 2 6 0.002323400 -0.003882430 0.000550740 3 6 -0.000831958 -0.000361435 -0.001075879 4 6 -0.000832244 0.000359511 -0.001076299 5 1 -0.000592118 -0.000881990 -0.000161619 6 1 -0.000592552 0.000881429 -0.000162848 7 1 0.000143335 -0.000325557 0.000211175 8 1 0.000143172 0.000325906 0.000210697 9 6 -0.000493820 0.000849968 0.001464801 10 1 0.000184350 -0.000443849 -0.000569808 11 1 -0.000097754 -0.000524322 0.000118327 12 6 -0.000493389 -0.000848192 0.001466217 13 1 -0.000098020 0.000524463 0.000117527 14 1 0.000184115 0.000443158 -0.000570491 15 6 -0.008300098 -0.000008182 -0.008072096 16 6 0.004551526 -0.002815745 0.001492208 17 6 0.004549811 0.002820131 0.001487999 18 1 0.002120371 0.000002044 0.001998246 19 1 -0.000654391 0.000475158 -0.000642630 20 1 -0.000654078 -0.000476410 -0.000641928 21 1 0.001855858 0.000002385 0.002536729 22 8 -0.002369997 0.005073113 0.000383098 23 8 -0.002367015 -0.005073636 0.000390537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008300098 RMS 0.002204688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079400 RMS 0.000929401 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 Update second derivatives using D2CorX and points 1 2 DE= -4.35D-03 DEPred=-4.23D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6610D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04475 0.04915 0.04917 Eigenvalues --- 0.05176 0.05197 0.05459 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08191 Eigenvalues --- 0.08425 0.08828 0.09163 0.10038 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20796 0.23703 0.24190 Eigenvalues --- 0.25244 0.25776 0.27142 0.27761 0.27793 Eigenvalues --- 0.29954 0.32055 0.32905 0.32923 0.32938 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33674 Eigenvalues --- 0.34320 0.34970 0.36127 0.36216 0.36262 Eigenvalues --- 0.39322 0.39451 0.51659 RFO step: Lambda=-5.88594252D-04 EMin= 3.65404421D-03 Quartic linear search produced a step of 0.10736. Iteration 1 RMS(Cart)= 0.00881737 RMS(Int)= 0.00009011 Iteration 2 RMS(Cart)= 0.00007410 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52578 0.00265 -0.00111 0.00544 0.00433 2.53012 R2 2.87004 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R3 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R4 2.87004 -0.00170 0.00020 -0.00625 -0.00604 2.86400 R5 2.05384 -0.00001 0.00176 -0.00057 0.00119 2.05503 R6 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R7 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R8 2.92932 -0.00012 -0.00074 0.00003 -0.00069 2.92863 R9 2.06654 0.00032 -0.00275 0.00192 -0.00083 2.06571 R10 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R11 2.92932 -0.00012 -0.00074 0.00003 -0.00069 2.92863 R12 2.06986 -0.00026 -0.00192 -0.00028 -0.00220 2.06767 R13 2.06901 -0.00005 -0.00177 0.00038 -0.00140 2.06761 R14 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R15 2.06901 -0.00005 -0.00177 0.00038 -0.00140 2.06761 R16 2.06986 -0.00026 -0.00192 -0.00028 -0.00220 2.06767 R17 2.06605 0.00158 -0.00138 0.00560 0.00422 2.07028 R18 2.07350 0.00228 -0.00050 0.00764 0.00714 2.08063 R19 2.68552 -0.00403 -0.00361 -0.01161 -0.01518 2.67034 R20 2.68552 -0.00403 -0.00361 -0.01161 -0.01518 2.67034 R21 2.92798 0.00059 -0.00163 0.00649 0.00485 2.93283 R22 2.06640 0.00042 -0.00271 0.00223 -0.00047 2.06593 R23 2.71648 -0.00508 -0.00128 -0.01349 -0.01478 2.70170 R24 2.06640 0.00042 -0.00271 0.00223 -0.00047 2.06593 R25 2.71648 -0.00508 -0.00128 -0.01349 -0.01478 2.70170 A1 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.17626 -0.00116 -0.00289 -0.00797 -0.01086 2.16540 A3 2.11293 0.00103 0.00353 0.00493 0.00846 2.12139 A4 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17626 -0.00116 -0.00289 -0.00797 -0.01086 2.16540 A6 2.11293 0.00103 0.00353 0.00493 0.00846 2.12139 A7 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A8 1.88646 0.00004 0.00134 -0.00075 0.00059 1.88705 A9 1.86074 -0.00064 0.00165 -0.00656 -0.00492 1.85583 A10 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A11 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A12 1.90001 0.00008 -0.00079 0.00017 -0.00062 1.89940 A13 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A14 1.88646 0.00004 0.00134 -0.00075 0.00059 1.88705 A15 1.86074 -0.00064 0.00165 -0.00656 -0.00492 1.85583 A16 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A17 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A18 1.90001 0.00008 -0.00079 0.00017 -0.00062 1.89940 A19 1.90625 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A20 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A21 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A22 1.86075 0.00028 0.00018 0.00470 0.00488 1.86563 A23 1.94851 -0.00018 0.00133 -0.00533 -0.00403 1.94448 A24 1.93918 -0.00030 0.00107 -0.00288 -0.00183 1.93736 A25 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A26 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A27 1.90625 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A28 1.93918 -0.00030 0.00107 -0.00288 -0.00183 1.93736 A29 1.94851 -0.00018 0.00133 -0.00533 -0.00403 1.94448 A30 1.86075 0.00028 0.00018 0.00470 0.00488 1.86563 A31 1.94112 -0.00227 -0.00810 -0.02223 -0.03031 1.91081 A32 1.89499 0.00031 0.00230 0.00486 0.00701 1.90200 A33 1.89499 0.00031 0.00230 0.00485 0.00701 1.90200 A34 1.92153 0.00034 0.00102 0.00508 0.00604 1.92757 A35 1.92153 0.00034 0.00102 0.00508 0.00604 1.92757 A36 1.88858 0.00104 0.00195 0.00301 0.00489 1.89347 A37 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91271 0.00002 -0.00410 0.00250 -0.00177 1.91094 A39 1.98651 -0.00025 0.00382 -0.00698 -0.00317 1.98334 A40 1.96002 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A41 1.83581 -0.00054 -0.00008 -0.00258 -0.00270 1.83311 A42 1.85749 0.00068 0.00462 0.00810 0.01281 1.87030 A43 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A44 1.91271 0.00002 -0.00410 0.00250 -0.00177 1.91094 A45 1.98651 -0.00025 0.00382 -0.00698 -0.00317 1.98334 A46 1.96002 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A47 1.83581 -0.00054 -0.00008 -0.00258 -0.00270 1.83311 A48 1.85749 0.00068 0.00462 0.00810 0.01281 1.87030 A49 1.90296 -0.00001 -0.00084 -0.00107 -0.00188 1.90108 A50 1.90296 -0.00001 -0.00084 -0.00107 -0.00188 1.90108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13053 -0.00015 0.00057 -0.00640 -0.00580 3.12473 D3 -3.13053 0.00015 -0.00057 0.00640 0.00580 -3.12473 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13073 0.00010 -0.00135 0.00194 0.00061 3.13134 D6 -1.01187 0.00026 -0.00087 0.00423 0.00336 -1.00851 D7 1.02834 0.00004 -0.00030 0.00066 0.00040 1.02874 D8 -0.02148 -0.00006 -0.00087 -0.00429 -0.00517 -0.02665 D9 2.11911 0.00010 -0.00039 -0.00200 -0.00242 2.11669 D10 -2.12387 -0.00012 0.00018 -0.00558 -0.00538 -2.12925 D11 -3.13073 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D12 1.01187 -0.00026 0.00087 -0.00423 -0.00336 1.00851 D13 -1.02834 -0.00004 0.00030 -0.00066 -0.00040 -1.02874 D14 0.02148 0.00006 0.00087 0.00429 0.00517 0.02665 D15 -2.11911 -0.00010 0.00039 0.00200 0.00242 -2.11669 D16 2.12387 0.00012 -0.00018 0.00558 0.00538 2.12925 D17 -0.96067 0.00026 -0.00062 0.00460 0.00397 -0.95670 D18 1.16047 0.00018 -0.00090 0.00618 0.00529 1.16576 D19 -3.09815 0.00058 -0.00150 0.01268 0.01118 -3.08697 D20 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D21 -0.99684 -0.00021 -0.00031 0.00112 0.00082 -0.99602 D22 1.02772 0.00018 -0.00091 0.00762 0.00670 1.03443 D23 1.05396 -0.00043 0.00163 -0.00345 -0.00183 1.05213 D24 -3.10808 -0.00051 0.00135 -0.00187 -0.00051 -3.10859 D25 -1.08352 -0.00012 0.00075 0.00462 0.00537 -1.07814 D26 0.97621 0.00008 -0.00004 -0.00051 -0.00052 0.97569 D27 -1.18084 0.00014 0.00749 0.00053 0.00797 -1.17286 D28 3.02495 -0.00057 0.00194 -0.00698 -0.00502 3.01993 D29 3.10678 0.00023 -0.00130 0.00229 0.00100 3.10778 D30 0.94973 0.00029 0.00623 0.00333 0.00950 0.95923 D31 -1.12767 -0.00043 0.00068 -0.00418 -0.00349 -1.13116 D32 -1.05497 0.00034 -0.00209 0.00376 0.00168 -1.05328 D33 3.07117 0.00040 0.00545 0.00480 0.01018 3.08135 D34 0.99378 -0.00031 -0.00010 -0.00271 -0.00281 0.99096 D35 3.09815 -0.00058 0.00150 -0.01268 -0.01118 3.08697 D36 -1.16047 -0.00018 0.00090 -0.00618 -0.00529 -1.16576 D37 0.96067 -0.00026 0.00062 -0.00460 -0.00397 0.95670 D38 -1.02772 -0.00018 0.00091 -0.00762 -0.00670 -1.03443 D39 0.99684 0.00021 0.00031 -0.00112 -0.00082 0.99602 D40 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D41 1.08352 0.00012 -0.00075 -0.00462 -0.00537 1.07814 D42 3.10808 0.00051 -0.00135 0.00187 0.00051 3.10859 D43 -1.05396 0.00043 -0.00163 0.00345 0.00183 -1.05213 D44 -0.97621 -0.00008 0.00004 0.00051 0.00052 -0.97569 D45 1.18083 -0.00014 -0.00749 -0.00053 -0.00797 1.17286 D46 -3.02495 0.00057 -0.00194 0.00698 0.00502 -3.01993 D47 -3.10678 -0.00023 0.00130 -0.00229 -0.00100 -3.10778 D48 -0.94973 -0.00029 -0.00623 -0.00333 -0.00950 -0.95923 D49 1.12766 0.00043 -0.00068 0.00418 0.00350 1.13116 D50 1.05497 -0.00034 0.00209 -0.00376 -0.00168 1.05328 D51 -3.07117 -0.00040 -0.00545 -0.00480 -0.01018 -3.08135 D52 -0.99378 0.00031 0.00010 0.00271 0.00281 -0.99096 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09644 -0.00033 0.00180 -0.00714 -0.00533 -2.10177 D55 2.11202 -0.00036 0.00002 -0.00763 -0.00761 2.10441 D56 -2.11202 0.00036 -0.00002 0.00763 0.00761 -2.10441 D57 2.07472 0.00003 0.00177 0.00050 0.00228 2.07701 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09644 0.00033 -0.00180 0.00713 0.00533 2.10177 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07472 -0.00003 -0.00177 -0.00050 -0.00228 -2.07701 D62 -2.37397 -0.00137 -0.00480 -0.02223 -0.02712 -2.40108 D63 1.78041 0.00102 0.00308 -0.00107 0.00205 1.78246 D64 -0.32033 -0.00025 0.00010 -0.01214 -0.01209 -0.33242 D65 2.37397 0.00137 0.00480 0.02223 0.02712 2.40108 D66 -1.78041 -0.00102 -0.00308 0.00107 -0.00205 -1.78246 D67 0.32033 0.00025 -0.00010 0.01214 0.01208 0.33242 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12892 -0.00007 0.00809 -0.00232 0.00573 -2.12319 D70 2.14117 -0.00048 0.00429 -0.00894 -0.00467 2.13650 D71 2.12893 0.00007 -0.00809 0.00232 -0.00573 2.12320 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01309 -0.00040 -0.00380 -0.00662 -0.01040 -2.02349 D74 -2.14117 0.00048 -0.00429 0.00894 0.00467 -2.13650 D75 2.01309 0.00040 0.00380 0.00662 0.01040 2.02349 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89929 0.00016 -0.00191 0.01017 0.00823 -1.89106 D78 0.19248 -0.00002 -0.00033 0.00659 0.00626 0.19874 D79 2.27530 -0.00018 -0.00206 0.00570 0.00351 2.27882 D80 1.89929 -0.00016 0.00191 -0.01017 -0.00823 1.89105 D81 -0.19249 0.00002 0.00033 -0.00659 -0.00626 -0.19875 D82 -2.27531 0.00018 0.00206 -0.00569 -0.00351 -2.27882 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.058755 0.001800 NO RMS Displacement 0.008832 0.001200 NO Predicted change in Energy=-3.403013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027161 0.668407 -0.674943 2 6 0 -2.026796 -0.670473 -0.673989 3 6 0 -0.812921 -1.295223 -0.015870 4 6 0 -0.813626 1.294756 -0.017717 5 1 0 -2.826480 1.277071 -1.091137 6 1 0 -2.825783 -1.280166 -1.089314 7 1 0 -0.837601 -2.387795 -0.040396 8 1 0 -0.838902 2.387278 -0.043801 9 6 0 -0.736026 0.778234 1.445524 10 1 0 0.167067 1.178236 1.916277 11 1 0 -1.588360 1.170546 2.008322 12 6 0 -0.735602 -0.776573 1.446632 13 1 0 -1.587722 -1.168546 2.009990 14 1 0 0.167709 -1.175412 1.917955 15 6 0 2.264159 0.000879 0.365880 16 6 0 0.421338 -0.776447 -0.796412 17 6 0 0.420915 0.775540 -0.797519 18 1 0 3.334747 0.001004 0.133383 19 1 0 0.410054 -1.185388 -1.810227 20 1 0 0.409408 1.183028 -1.811916 21 1 0 2.125617 0.001620 1.458151 22 8 0 1.669839 -1.146423 -0.206204 23 8 0 1.669214 1.147038 -0.207841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338880 0.000000 3 C 2.400958 1.515561 0.000000 4 C 1.515561 2.400958 2.589980 0.000000 5 H 1.087475 2.146261 3.439087 2.281255 0.000000 6 H 2.146261 1.087475 2.281255 3.439087 2.557238 7 H 3.340370 2.182846 1.093126 3.682699 4.300109 8 H 2.182846 3.340370 3.682699 1.093126 2.505980 9 C 2.485050 2.873529 2.537875 1.553670 3.324678 10 H 3.433509 3.865261 3.288095 2.171559 4.244483 11 H 2.764888 3.282738 3.283089 2.172665 3.339302 12 C 2.873529 2.485050 1.553670 2.537875 3.876789 13 H 3.282738 2.764888 2.172665 3.283089 4.139149 14 H 3.865261 3.433509 2.171559 3.288095 4.902497 15 C 4.465907 4.465908 3.360659 3.360659 5.446666 16 C 2.845611 2.453483 1.549764 2.534045 3.853845 17 C 2.453483 2.845611 2.534045 1.549764 3.298987 18 H 5.463412 5.463412 4.348060 4.348060 6.410032 19 H 3.265799 2.737593 2.174270 3.295694 4.129885 20 H 2.737592 3.265798 3.295694 2.174269 3.316525 21 H 4.715958 4.715958 3.534055 3.534054 5.713922 22 O 4.145012 3.756389 2.494487 3.487475 5.183948 23 O 3.756389 4.145013 3.487475 2.494487 4.583490 6 7 8 9 10 6 H 0.000000 7 H 2.505980 0.000000 8 H 4.300109 4.775074 0.000000 9 C 3.876789 3.498859 2.194925 0.000000 10 H 4.902497 4.189810 2.513098 1.094161 0.000000 11 H 4.139149 4.174048 2.500666 1.094132 1.757855 12 C 3.324678 2.194925 3.498859 1.554807 2.203783 13 H 3.339302 2.500666 4.174048 2.198627 2.931801 14 H 4.244483 2.513098 4.189810 2.203783 2.353649 15 C 5.446666 3.935954 3.935953 3.281923 2.861415 16 C 3.298988 2.180122 3.487662 2.963579 3.353226 17 C 3.853845 3.487662 2.180122 2.523839 2.755230 18 H 6.410032 4.810930 4.810929 4.347067 3.820835 19 H 3.316526 2.476838 4.176613 3.971048 4.419570 20 H 4.129884 4.176612 2.476838 3.476606 3.736064 21 H 5.713923 4.090918 4.090916 2.965179 2.330283 22 O 4.583491 2.802811 4.336727 3.495811 3.488164 23 O 5.183948 4.336727 2.802811 2.941906 2.601787 11 12 13 14 15 11 H 0.000000 12 C 2.198627 0.000000 13 H 2.339093 1.094131 0.000000 14 H 2.931801 1.094161 1.757855 0.000000 15 C 4.348291 3.281924 4.348292 2.861416 0.000000 16 C 3.961843 2.523838 3.473609 2.755230 2.313255 17 C 3.473609 2.963579 3.961843 3.353226 2.313254 18 H 5.396314 4.347067 5.396314 3.820835 1.095543 19 H 4.911761 3.476606 4.311085 3.736064 3.095218 20 H 4.311085 3.971048 4.911761 4.419570 3.095218 21 H 3.932263 2.965180 3.932264 2.330285 1.101022 22 O 4.570375 2.941905 3.940014 2.601786 1.413081 23 O 3.940015 3.495812 4.570376 3.488166 1.413081 16 17 18 19 20 16 C 0.000000 17 C 1.551987 0.000000 18 H 3.155455 3.155455 0.000000 19 H 1.093243 2.207019 3.706612 0.000000 20 H 2.207019 1.093243 3.706612 2.368417 0.000000 21 H 2.931384 2.931383 1.793602 3.877427 3.877426 22 O 1.429679 2.367151 2.050324 2.039967 3.097312 23 O 2.367151 1.429679 2.050323 3.097311 2.039967 21 22 23 21 H 0.000000 22 O 2.072635 0.000000 23 O 2.072635 2.293462 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.020091 -0.669441 -0.666092 2 6 0 2.020091 0.669439 -0.666094 3 6 0 0.796105 1.294990 -0.027759 4 6 0 0.796105 -1.294990 -0.027757 5 1 0 2.825739 -1.278621 -1.069121 6 1 0 2.825740 1.278618 -1.069123 7 1 0 0.821482 2.387537 -0.052666 8 1 0 0.821481 -2.387537 -0.052661 9 6 0 0.695447 -0.777402 1.433702 10 1 0 -0.215114 -1.176822 1.890352 11 1 0 1.538634 -1.169545 2.010230 12 6 0 0.695448 0.777405 1.433700 13 1 0 1.538634 1.169548 2.010227 14 1 0 -0.215114 1.176826 1.890350 15 6 0 -2.287011 0.000000 0.306046 16 6 0 -0.425762 0.775993 -0.827416 17 6 0 -0.425763 -0.775994 -0.827415 18 1 0 -3.353776 0.000000 0.056593 19 1 0 -0.398280 1.184207 -1.841214 20 1 0 -0.398280 -1.184210 -1.841212 21 1 0 -2.165815 0.000000 1.400377 22 8 0 -1.683364 1.146731 -0.257352 23 8 0 -1.683365 -1.146731 -0.257351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116130 1.1829701 1.0836787 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1156823202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000679 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850734 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 -0.000026331 0.001058837 0.000231350 2 6 -0.000025706 -0.001058483 0.000232861 3 6 -0.001100025 0.000592812 -0.000433720 4 6 -0.001099691 -0.000594050 -0.000432862 5 1 0.000181394 -0.000434490 0.000045817 6 1 0.000181131 0.000434627 0.000045182 7 1 0.000146834 -0.000594692 0.000174235 8 1 0.000146509 0.000595021 0.000173379 9 6 -0.000134489 -0.000256987 -0.000114913 10 1 0.000329303 0.000111945 0.000197695 11 1 -0.000313646 -0.000006369 0.000051247 12 6 -0.000134632 0.000256774 -0.000115299 13 1 -0.000313660 0.000006263 0.000051248 14 1 0.000329375 -0.000111495 0.000197854 15 6 0.000242460 -0.000000388 -0.000587371 16 6 0.000799560 -0.001280360 0.000998757 17 6 0.000798787 0.001282228 0.000996829 18 1 0.000854508 0.000000228 0.000020528 19 1 0.000137971 -0.000279316 -0.000612142 20 1 0.000137834 0.000278508 -0.000612539 21 1 -0.000046975 0.000000588 0.000847627 22 8 -0.000545585 0.001237240 -0.000678783 23 8 -0.000544926 -0.001238444 -0.000676983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282228 RMS 0.000561496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845746 RMS 0.000279835 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5465D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01274 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05543 0.06555 0.06885 Eigenvalues --- 0.07451 0.07645 0.07760 0.07799 0.08198 Eigenvalues --- 0.08450 0.08768 0.08868 0.10193 0.10269 Eigenvalues --- 0.11829 0.12032 0.12237 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20748 0.23680 0.24185 Eigenvalues --- 0.25478 0.25786 0.27270 0.27767 0.27804 Eigenvalues --- 0.30067 0.32584 0.32905 0.32936 0.32938 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34269 0.35730 0.36090 0.36216 0.36761 Eigenvalues --- 0.38159 0.39302 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60272537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03335 -0.03335 Iteration 1 RMS(Cart)= 0.00471185 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53012 0.00052 0.00014 0.00123 0.00138 2.53149 R2 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R3 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R4 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R5 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R6 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R7 2.93601 0.00016 0.00015 0.00069 0.00084 2.93685 R8 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R9 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R10 2.93601 0.00016 0.00015 0.00069 0.00084 2.93685 R11 2.92863 0.00081 -0.00002 0.00290 0.00288 2.93151 R12 2.06767 0.00040 -0.00007 0.00098 0.00091 2.06857 R13 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R14 2.93816 -0.00005 0.00009 -0.00017 -0.00008 2.93808 R15 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R16 2.06767 0.00040 -0.00007 0.00098 0.00091 2.06857 R17 2.07028 0.00083 0.00014 0.00260 0.00274 2.07302 R18 2.08063 0.00085 0.00024 0.00284 0.00308 2.08371 R19 2.67034 -0.00014 -0.00051 -0.00129 -0.00180 2.66854 R20 2.67034 -0.00014 -0.00051 -0.00129 -0.00180 2.66853 R21 2.93283 0.00083 0.00016 0.00309 0.00325 2.93608 R22 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R23 2.70170 -0.00043 -0.00049 -0.00188 -0.00238 2.69933 R24 2.06593 0.00067 -0.00002 0.00185 0.00183 2.06776 R25 2.70170 -0.00043 -0.00049 -0.00188 -0.00238 2.69933 A1 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A2 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A3 2.12139 0.00024 0.00028 0.00222 0.00250 2.12390 A4 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A5 2.16540 -0.00029 -0.00036 -0.00256 -0.00292 2.16247 A6 2.12139 0.00024 0.00028 0.00222 0.00250 2.12390 A7 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A8 1.88705 -0.00025 0.00002 -0.00163 -0.00161 1.88544 A9 1.85583 0.00006 -0.00016 0.00016 0.00000 1.85582 A10 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A11 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A12 1.89940 0.00021 -0.00002 0.00133 0.00131 1.90070 A13 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A14 1.88705 -0.00025 0.00002 -0.00163 -0.00161 1.88544 A15 1.85583 0.00006 -0.00016 0.00016 0.00000 1.85582 A16 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A17 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A18 1.89940 0.00021 -0.00002 0.00133 0.00131 1.90070 A19 1.90169 0.00003 -0.00015 0.00084 0.00068 1.90237 A20 1.90321 -0.00006 0.00016 -0.00102 -0.00087 1.90235 A21 1.91043 0.00009 0.00004 0.00035 0.00038 1.91081 A22 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A23 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A24 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A25 1.91043 0.00009 0.00004 0.00035 0.00038 1.91081 A26 1.90321 -0.00006 0.00016 -0.00102 -0.00087 1.90235 A27 1.90169 0.00003 -0.00015 0.00084 0.00068 1.90237 A28 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93581 A29 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A30 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A31 1.91081 -0.00014 -0.00101 -0.00272 -0.00373 1.90708 A32 1.90200 0.00032 0.00023 0.00253 0.00276 1.90476 A33 1.90200 0.00032 0.00023 0.00253 0.00276 1.90476 A34 1.92757 0.00015 0.00020 0.00037 0.00057 1.92815 A35 1.92757 0.00015 0.00020 0.00037 0.00057 1.92815 A36 1.89347 -0.00080 0.00016 -0.00301 -0.00284 1.89062 A37 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A38 1.91094 -0.00011 -0.00006 -0.00093 -0.00099 1.90995 A39 1.98334 0.00069 -0.00011 0.00577 0.00566 1.98901 A40 1.95347 0.00016 -0.00022 -0.00114 -0.00136 1.95211 A41 1.83311 -0.00040 -0.00009 -0.00171 -0.00180 1.83131 A42 1.87030 -0.00019 0.00043 -0.00149 -0.00106 1.86924 A43 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A44 1.91094 -0.00011 -0.00006 -0.00093 -0.00099 1.90995 A45 1.98334 0.00069 -0.00011 0.00577 0.00566 1.98901 A46 1.95347 0.00016 -0.00022 -0.00114 -0.00136 1.95211 A47 1.83311 -0.00040 -0.00009 -0.00171 -0.00180 1.83131 A48 1.87030 -0.00019 0.00043 -0.00149 -0.00106 1.86924 A49 1.90108 0.00082 -0.00006 0.00360 0.00354 1.90461 A50 1.90108 0.00082 -0.00006 0.00360 0.00354 1.90461 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12473 -0.00002 -0.00019 0.00129 0.00109 3.12582 D3 -3.12473 0.00002 0.00019 -0.00129 -0.00109 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D6 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00892 D7 1.02874 0.00011 0.00001 0.00030 0.00032 1.02905 D8 -0.02665 0.00007 -0.00017 0.00236 0.00219 -0.02446 D9 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D10 -2.12925 0.00008 -0.00018 0.00151 0.00133 -2.12792 D11 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D12 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00892 D13 -1.02874 -0.00011 -0.00001 -0.00030 -0.00032 -1.02905 D14 0.02665 -0.00007 0.00017 -0.00236 -0.00219 0.02446 D15 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D16 2.12925 -0.00008 0.00018 -0.00151 -0.00133 2.12792 D17 -0.95670 -0.00004 0.00013 -0.00041 -0.00027 -0.95698 D18 1.16576 -0.00009 0.00018 -0.00266 -0.00248 1.16328 D19 -3.08697 -0.00003 0.00037 -0.00155 -0.00118 -3.08816 D20 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D21 -0.99602 -0.00006 0.00003 -0.00309 -0.00307 -0.99909 D22 1.03443 -0.00001 0.00022 -0.00199 -0.00177 1.03266 D23 1.05213 0.00000 -0.00006 -0.00039 -0.00045 1.05168 D24 -3.10859 -0.00004 -0.00002 -0.00264 -0.00266 -3.11125 D25 -1.07814 0.00001 0.00018 -0.00154 -0.00136 -1.07950 D26 0.97569 -0.00001 -0.00002 -0.00024 -0.00025 0.97543 D27 -1.17286 -0.00005 0.00027 0.00212 0.00239 -1.17047 D28 3.01993 -0.00018 -0.00017 0.00088 0.00071 3.02064 D29 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D30 0.95923 0.00010 0.00032 0.00443 0.00474 0.96397 D31 -1.13116 -0.00004 -0.00012 0.00318 0.00306 -1.12810 D32 -1.05328 0.00015 0.00006 0.00092 0.00098 -1.05230 D33 3.08135 0.00011 0.00034 0.00328 0.00362 3.08497 D34 0.99096 -0.00002 -0.00009 0.00204 0.00194 0.99290 D35 3.08697 0.00003 -0.00037 0.00155 0.00118 3.08816 D36 -1.16576 0.00009 -0.00018 0.00266 0.00248 -1.16328 D37 0.95670 0.00004 -0.00013 0.00041 0.00027 0.95698 D38 -1.03443 0.00001 -0.00022 0.00199 0.00177 -1.03266 D39 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99909 D40 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D41 1.07814 -0.00001 -0.00018 0.00154 0.00136 1.07950 D42 3.10859 0.00004 0.00002 0.00264 0.00266 3.11125 D43 -1.05213 0.00000 0.00006 0.00039 0.00045 -1.05168 D44 -0.97569 0.00001 0.00002 0.00024 0.00025 -0.97543 D45 1.17286 0.00005 -0.00027 -0.00212 -0.00239 1.17047 D46 -3.01993 0.00018 0.00017 -0.00088 -0.00071 -3.02064 D47 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D48 -0.95923 -0.00010 -0.00032 -0.00443 -0.00474 -0.96397 D49 1.13116 0.00004 0.00012 -0.00318 -0.00306 1.12810 D50 1.05328 -0.00015 -0.00006 -0.00092 -0.00098 1.05230 D51 -3.08135 -0.00011 -0.00034 -0.00328 -0.00362 -3.08497 D52 -0.99096 0.00002 0.00009 -0.00204 -0.00194 -0.99290 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10177 0.00005 -0.00018 0.00199 0.00181 -2.09996 D55 2.10441 0.00005 -0.00025 0.00149 0.00123 2.10564 D56 -2.10441 -0.00005 0.00025 -0.00149 -0.00123 -2.10564 D57 2.07701 0.00000 0.00008 0.00050 0.00058 2.07758 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10177 -0.00005 0.00018 -0.00199 -0.00181 2.09996 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07701 0.00000 -0.00008 -0.00050 -0.00058 -2.07758 D62 -2.40108 0.00003 -0.00090 -0.00062 -0.00152 -2.40261 D63 1.78246 -0.00009 0.00007 0.00090 0.00097 1.78343 D64 -0.33242 0.00015 -0.00040 0.00213 0.00172 -0.33070 D65 2.40108 -0.00003 0.00090 0.00062 0.00152 2.40261 D66 -1.78246 0.00009 -0.00007 -0.00090 -0.00097 -1.78343 D67 0.33242 -0.00015 0.00040 -0.00213 -0.00172 0.33070 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12319 0.00013 0.00019 0.00228 0.00247 -2.12072 D70 2.13650 0.00051 -0.00016 0.00560 0.00544 2.14194 D71 2.12320 -0.00013 -0.00019 -0.00228 -0.00247 2.12072 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02349 0.00038 -0.00035 0.00331 0.00296 -2.02052 D74 -2.13650 -0.00051 0.00016 -0.00560 -0.00544 -2.14194 D75 2.02349 -0.00038 0.00035 -0.00331 -0.00296 2.02052 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89106 0.00006 0.00027 -0.00239 -0.00212 -1.89318 D78 0.19874 0.00000 0.00021 -0.00091 -0.00070 0.19804 D79 2.27882 -0.00010 0.00012 -0.00380 -0.00368 2.27514 D80 1.89105 -0.00006 -0.00027 0.00239 0.00212 1.89318 D81 -0.19875 0.00000 -0.00021 0.00091 0.00071 -0.19804 D82 -2.27882 0.00010 -0.00012 0.00380 0.00368 -2.27514 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.026954 0.001800 NO RMS Displacement 0.004709 0.001200 NO Predicted change in Energy=-3.074746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026532 0.668771 -0.674521 2 6 0 -2.026166 -0.670837 -0.673566 3 6 0 -0.813931 -1.295913 -0.014279 4 6 0 -0.814638 1.295447 -0.016127 5 1 0 -2.826080 1.274538 -1.093278 6 1 0 -2.825384 -1.277636 -1.091458 7 1 0 -0.837592 -2.389363 -0.036941 8 1 0 -0.838895 2.388851 -0.040348 9 6 0 -0.741139 0.778213 1.447547 10 1 0 0.160371 1.178585 1.922121 11 1 0 -1.596809 1.169048 2.006889 12 6 0 -0.740715 -0.776551 1.448655 13 1 0 -1.596173 -1.167055 2.008554 14 1 0 0.161012 -1.175755 1.923800 15 6 0 2.271948 0.000876 0.359592 16 6 0 0.422729 -0.777305 -0.794155 17 6 0 0.422306 0.776402 -0.795263 18 1 0 3.343399 0.001000 0.124240 19 1 0 0.410199 -1.185228 -1.809410 20 1 0 0.409553 1.182869 -1.811099 21 1 0 2.139880 0.001621 1.454308 22 8 0 1.673182 -1.144477 -0.209400 23 8 0 1.672559 1.145089 -0.211033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339609 0.000000 3 C 2.401313 1.514891 0.000000 4 C 1.514891 2.401313 2.591361 0.000000 5 H 1.087009 2.144878 3.438051 2.281796 0.000000 6 H 2.144878 1.087009 2.281796 3.438051 2.552175 7 H 3.342495 2.184338 1.093941 3.684941 4.300477 8 H 2.184338 3.342495 3.684941 1.093941 2.509833 9 C 2.483422 2.872309 2.538549 1.554115 3.324020 10 H 3.432929 3.865087 3.289688 2.172810 4.245082 11 H 2.761322 3.279385 3.282385 2.172639 3.336655 12 C 2.872309 2.483422 1.554115 2.538549 3.875195 13 H 3.279385 2.761322 2.172639 3.282385 4.134660 14 H 3.865087 3.432929 2.172810 3.289688 4.901981 15 C 4.471287 4.471287 3.368100 3.368099 5.451875 16 C 2.846810 2.454173 1.551287 2.536278 3.854127 17 C 2.454173 2.846810 2.536278 1.551287 3.299843 18 H 5.469926 5.469926 4.357128 4.357128 6.416130 19 H 3.265416 2.736899 2.175602 3.296944 4.127565 20 H 2.736899 3.265416 3.296944 2.175602 3.315568 21 H 4.726097 4.726097 3.544763 3.544762 5.724620 22 O 4.146335 3.758320 2.499348 3.489962 5.184229 23 O 3.758320 4.146335 3.489962 2.499348 4.586160 6 7 8 9 10 6 H 0.000000 7 H 2.509833 0.000000 8 H 4.300477 4.778216 0.000000 9 C 3.875195 3.499506 2.194890 0.000000 10 H 4.901981 4.190956 2.512879 1.094641 0.000000 11 H 4.134660 4.173241 2.500706 1.094435 1.759249 12 C 3.324020 2.194890 3.499506 1.554764 2.204242 13 H 3.336655 2.500706 4.173241 2.197699 2.931713 14 H 4.245082 2.512879 4.190956 2.204242 2.354341 15 C 5.451875 3.942046 3.942046 3.296451 2.878759 16 C 3.299843 2.181861 3.490625 2.966387 3.357454 17 C 3.854127 3.490625 2.181861 2.526619 2.759445 18 H 6.416130 4.818766 4.818766 4.363330 3.840671 19 H 3.315569 2.479632 4.178978 3.973468 4.424291 20 H 4.127565 4.178978 2.479632 3.479455 3.741529 21 H 5.724620 4.099509 4.099508 2.983859 2.350011 22 O 4.586160 2.807753 4.338608 3.503020 3.496941 23 O 5.184229 4.338608 2.807753 2.951511 2.614992 11 12 13 14 15 11 H 0.000000 12 C 2.197699 0.000000 13 H 2.336104 1.094435 0.000000 14 H 2.931713 1.094641 1.759249 0.000000 15 C 4.364115 3.296451 4.364115 2.878760 0.000000 16 C 3.963921 2.526619 3.476069 2.759445 2.314371 17 C 3.476069 2.966387 3.963922 3.357454 2.314371 18 H 5.414274 4.363330 5.414274 3.840671 1.096995 19 H 4.912722 3.479455 4.313086 3.741529 3.094758 20 H 4.313086 3.973468 4.912722 4.424291 3.094758 21 H 3.953616 2.983859 3.953617 2.350012 1.102653 22 O 4.577901 2.951511 3.950761 2.614991 1.412128 23 O 3.950762 3.503021 4.577902 3.496942 1.412128 16 17 18 19 20 16 C 0.000000 17 C 1.553707 0.000000 18 H 3.159038 3.159038 0.000000 19 H 1.094212 2.208310 3.708072 0.000000 20 H 2.208310 1.094212 3.708073 2.368098 0.000000 21 H 2.934437 2.934437 1.793750 3.879724 3.879724 22 O 1.428421 2.365947 2.052573 2.038828 3.094954 23 O 2.365947 1.428421 2.052573 3.094953 2.038828 21 22 23 21 H 0.000000 22 O 2.073468 0.000000 23 O 2.073468 2.289566 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.017773 -0.669805 -0.672225 2 6 0 2.017774 0.669804 -0.672225 3 6 0 0.797543 1.295680 -0.028634 4 6 0 0.797543 -1.295680 -0.028633 5 1 0 2.822339 -1.276088 -1.080492 6 1 0 2.822339 1.276087 -1.080493 7 1 0 0.821794 2.389108 -0.051774 8 1 0 0.821793 -2.389108 -0.051772 9 6 0 0.705842 -0.777382 1.433636 10 1 0 -0.201660 -1.177170 1.897152 11 1 0 1.554321 -1.168051 2.003941 12 6 0 0.705842 0.777383 1.433635 13 1 0 1.554322 1.168053 2.003940 14 1 0 -0.201660 1.177171 1.897152 15 6 0 -2.293147 0.000000 0.307433 16 6 0 -0.429387 0.776853 -0.823588 17 6 0 -0.429387 -0.776854 -0.823588 18 1 0 -3.361563 0.000000 0.058664 19 1 0 -0.404013 1.184048 -1.838895 20 1 0 -0.404013 -1.184050 -1.838895 21 1 0 -2.174817 0.000000 1.403719 22 8 0 -1.686971 1.144783 -0.254819 23 8 0 -1.686972 -1.144783 -0.254819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116648 1.1797026 1.0812029 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7338991584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001485 0.000000 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876165 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 0.000082035 -0.000002414 0.000008046 2 6 0.000082061 0.000002479 0.000008065 3 6 -0.000160273 0.000128424 -0.000057301 4 6 -0.000160184 -0.000128597 -0.000057120 5 1 0.000059755 -0.000053451 0.000022785 6 1 0.000059715 0.000053510 0.000022703 7 1 0.000026557 -0.000068788 0.000038525 8 1 0.000026516 0.000068862 0.000038426 9 6 0.000079337 -0.000173289 -0.000136931 10 1 0.000131364 0.000009174 0.000079246 11 1 -0.000027907 0.000070758 0.000016603 12 6 0.000079239 0.000173147 -0.000137207 13 1 -0.000027869 -0.000070755 0.000016713 14 1 0.000131369 -0.000008997 0.000079266 15 6 0.000038156 0.000000424 0.000591627 16 6 0.000171179 -0.000355223 0.000061489 17 6 0.000170977 0.000355396 0.000060977 18 1 -0.000112443 -0.000000219 -0.000262955 19 1 0.000002514 -0.000108470 -0.000043376 20 1 0.000002462 0.000108399 -0.000043531 21 1 -0.000146856 -0.000000025 0.000007844 22 8 -0.000253782 -0.000256499 -0.000156779 23 8 -0.000253921 0.000256155 -0.000157115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591627 RMS 0.000143055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329286 RMS 0.000088916 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-05 DEPred=-3.07D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5702D-02 Trust test= 8.27D-01 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01275 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04520 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05722 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08120 Eigenvalues --- 0.08173 0.08871 0.09500 0.10262 0.10296 Eigenvalues --- 0.11817 0.11997 0.12222 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21010 0.23989 0.24198 Eigenvalues --- 0.25498 0.25788 0.27743 0.27807 0.28311 Eigenvalues --- 0.30265 0.32515 0.32905 0.32938 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33828 0.35226 0.36082 0.36216 0.36236 Eigenvalues --- 0.38262 0.39304 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80011692D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84580 0.16817 -0.01397 Iteration 1 RMS(Cart)= 0.00207622 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53149 0.00002 -0.00015 -0.00001 -0.00016 2.53133 R2 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R3 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R4 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R5 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93685 -0.00003 -0.00007 -0.00003 -0.00009 2.93676 R8 2.93151 -0.00021 -0.00045 0.00019 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93685 -0.00003 -0.00007 -0.00003 -0.00009 2.93676 R11 2.93151 -0.00021 -0.00045 0.00019 -0.00026 2.93125 R12 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R17 2.07302 -0.00005 -0.00036 0.00036 -0.00001 2.07301 R18 2.08371 0.00002 -0.00038 0.00056 0.00019 2.08390 R19 2.66854 0.00023 0.00007 0.00036 0.00042 2.66896 R20 2.66853 0.00023 0.00007 0.00036 0.00042 2.66896 R21 2.93608 0.00033 -0.00043 0.00217 0.00174 2.93782 R22 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R23 2.69933 -0.00031 0.00016 -0.00078 -0.00062 2.69870 R24 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R25 2.69933 -0.00031 0.00016 -0.00078 -0.00062 2.69870 A1 1.99671 0.00002 -0.00003 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A4 1.99671 0.00002 -0.00003 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A7 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A8 1.88544 0.00005 0.00026 0.00040 0.00066 1.88610 A9 1.85582 0.00003 -0.00007 0.00047 0.00041 1.85623 A10 1.93323 0.00000 0.00022 -0.00061 -0.00038 1.93285 A11 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90070 -0.00011 -0.00021 -0.00087 -0.00108 1.89963 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.88544 0.00005 0.00026 0.00040 0.00066 1.88610 A15 1.85582 0.00003 -0.00007 0.00048 0.00041 1.85623 A16 1.93323 0.00000 0.00022 -0.00061 -0.00038 1.93285 A17 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90070 -0.00011 -0.00021 -0.00087 -0.00108 1.89963 A19 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90257 A20 1.90235 -0.00004 0.00020 -0.00050 -0.00030 1.90204 A21 1.91081 0.00003 -0.00004 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A23 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A24 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A25 1.91081 0.00003 -0.00004 0.00013 0.00009 1.91090 A26 1.90235 -0.00004 0.00020 -0.00050 -0.00030 1.90204 A27 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90257 A28 1.93581 -0.00001 0.00021 0.00017 0.00038 1.93619 A29 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94433 A30 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A31 1.90708 0.00021 0.00015 0.00148 0.00163 1.90871 A32 1.90476 -0.00016 -0.00033 -0.00085 -0.00118 1.90358 A33 1.90476 -0.00016 -0.00033 -0.00085 -0.00118 1.90358 A34 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92850 A35 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92850 A36 1.89062 0.00017 0.00051 -0.00056 -0.00006 1.89057 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00013 0.00025 0.00038 1.91034 A39 1.98901 -0.00018 -0.00092 -0.00029 -0.00121 1.98780 A40 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A41 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A42 1.86924 0.00004 0.00034 -0.00004 0.00031 1.86954 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00013 0.00025 0.00038 1.91034 A45 1.98901 -0.00018 -0.00092 -0.00029 -0.00121 1.98780 A46 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A47 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A48 1.86924 0.00004 0.00034 -0.00004 0.00031 1.86954 A49 1.90461 -0.00019 -0.00057 0.00030 -0.00027 1.90434 A50 1.90461 -0.00019 -0.00057 0.00030 -0.00027 1.90434 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00053 0.00028 3.12610 D3 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12610 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13252 0.00003 -0.00017 0.00057 0.00039 3.13291 D6 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00823 D7 1.02905 0.00000 -0.00004 0.00001 -0.00003 1.02902 D8 -0.02446 0.00001 -0.00041 0.00107 0.00066 -0.02379 D9 2.11729 0.00006 -0.00013 0.00108 0.00095 2.11824 D10 -2.12792 -0.00003 -0.00028 0.00052 0.00024 -2.12769 D11 -3.13252 -0.00003 0.00017 -0.00057 -0.00039 -3.13291 D12 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00823 D13 -1.02905 0.00000 0.00004 -0.00001 0.00003 -1.02902 D14 0.02446 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D15 -2.11729 -0.00006 0.00013 -0.00108 -0.00095 -2.11824 D16 2.12792 0.00003 0.00028 -0.00052 -0.00024 2.12769 D17 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D18 1.16328 0.00006 0.00046 0.00052 0.00098 1.16426 D19 -3.08816 0.00005 0.00034 0.00054 0.00088 -3.08728 D20 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D21 -0.99909 -0.00001 0.00048 -0.00029 0.00019 -0.99889 D22 1.03266 -0.00002 0.00037 -0.00027 0.00009 1.03276 D23 1.05168 0.00008 0.00004 0.00087 0.00092 1.05259 D24 -3.11125 0.00006 0.00040 0.00085 0.00125 -3.11000 D25 -1.07950 0.00005 0.00028 0.00087 0.00115 -1.07835 D26 0.97543 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D27 -1.17047 -0.00006 -0.00026 -0.00126 -0.00151 -1.17199 D28 3.02064 -0.00004 -0.00018 -0.00120 -0.00138 3.01926 D29 3.10988 0.00003 -0.00031 0.00082 0.00051 3.11039 D30 0.96397 0.00000 -0.00060 -0.00015 -0.00075 0.96322 D31 -1.12810 0.00001 -0.00052 -0.00010 -0.00062 -1.12872 D32 -1.05230 -0.00004 -0.00013 -0.00057 -0.00070 -1.05300 D33 3.08497 -0.00008 -0.00042 -0.00155 -0.00196 3.08301 D34 0.99290 -0.00006 -0.00034 -0.00149 -0.00183 0.99107 D35 3.08816 -0.00005 -0.00034 -0.00054 -0.00088 3.08728 D36 -1.16328 -0.00006 -0.00046 -0.00052 -0.00098 -1.16426 D37 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D38 -1.03266 0.00002 -0.00037 0.00027 -0.00009 -1.03276 D39 0.99909 0.00001 -0.00048 0.00029 -0.00019 0.99889 D40 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D41 1.07950 -0.00005 -0.00028 -0.00087 -0.00115 1.07835 D42 3.11125 -0.00006 -0.00040 -0.00085 -0.00125 3.11000 D43 -1.05168 -0.00008 -0.00004 -0.00087 -0.00092 -1.05259 D44 -0.97543 0.00003 -0.00003 0.00028 0.00025 -0.97518 D45 1.17047 0.00006 0.00026 0.00126 0.00151 1.17199 D46 -3.02064 0.00004 0.00018 0.00120 0.00138 -3.01926 D47 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D48 -0.96397 0.00000 0.00060 0.00015 0.00075 -0.96322 D49 1.12810 -0.00001 0.00052 0.00010 0.00062 1.12871 D50 1.05230 0.00004 0.00013 0.00057 0.00070 1.05300 D51 -3.08497 0.00008 0.00042 0.00155 0.00196 -3.08301 D52 -0.99290 0.00006 0.00034 0.00149 0.00183 -0.99107 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09996 0.00003 -0.00035 0.00043 0.00008 -2.09988 D55 2.10564 0.00004 -0.00030 0.00039 0.00009 2.10574 D56 -2.10564 -0.00004 0.00030 -0.00039 -0.00009 -2.10574 D57 2.07758 -0.00001 -0.00006 0.00004 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09996 -0.00003 0.00035 -0.00043 -0.00008 2.09988 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07758 0.00001 0.00006 -0.00004 0.00001 -2.07757 D62 -2.40261 0.00011 -0.00014 -0.00017 -0.00032 -2.40292 D63 1.78343 -0.00003 -0.00012 -0.00169 -0.00181 1.78163 D64 -0.33070 -0.00008 -0.00043 -0.00199 -0.00243 -0.33313 D65 2.40261 -0.00011 0.00014 0.00017 0.00032 2.40292 D66 -1.78343 0.00003 0.00012 0.00169 0.00181 -1.78162 D67 0.33070 0.00008 0.00043 0.00199 0.00243 0.33313 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12072 -0.00007 -0.00030 -0.00063 -0.00093 -2.12166 D70 2.14194 -0.00017 -0.00090 -0.00077 -0.00167 2.14026 D71 2.12072 0.00007 0.00030 0.00063 0.00093 2.12166 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02052 -0.00011 -0.00060 -0.00014 -0.00074 -2.02126 D74 -2.14194 0.00017 0.00090 0.00077 0.00167 -2.14026 D75 2.02052 0.00011 0.00060 0.00014 0.00074 2.02126 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89318 0.00010 0.00044 0.00208 0.00252 -1.89066 D78 0.19804 0.00003 0.00020 0.00122 0.00142 0.19946 D79 2.27514 0.00010 0.00062 0.00197 0.00258 2.27772 D80 1.89318 -0.00010 -0.00044 -0.00208 -0.00252 1.89065 D81 -0.19804 -0.00003 -0.00020 -0.00122 -0.00142 -0.19946 D82 -2.27514 -0.00010 -0.00062 -0.00197 -0.00258 -2.27772 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012888 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-3.850644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026881 0.668728 -0.674317 2 6 0 -2.026515 -0.670794 -0.673362 3 6 0 -0.814060 -1.295946 -0.015066 4 6 0 -0.814766 1.295480 -0.016914 5 1 0 -2.826648 1.274197 -1.092754 6 1 0 -2.825953 -1.277295 -1.090935 7 1 0 -0.837599 -2.389542 -0.037184 8 1 0 -0.838901 2.389029 -0.040592 9 6 0 -0.738763 0.778135 1.446540 10 1 0 0.163823 1.178246 1.919813 11 1 0 -1.593462 1.169394 2.007243 12 6 0 -0.738339 -0.776474 1.447649 13 1 0 -1.592825 -1.167399 2.008909 14 1 0 0.164465 -1.175418 1.921491 15 6 0 2.268517 0.000877 0.362424 16 6 0 0.422376 -0.777766 -0.795306 17 6 0 0.421953 0.776861 -0.796415 18 1 0 3.340305 0.001002 0.128628 19 1 0 0.410501 -1.186715 -1.810327 20 1 0 0.409854 1.184356 -1.812018 21 1 0 2.133061 0.001621 1.456824 22 8 0 1.671784 -1.144635 -0.208935 23 8 0 1.671160 1.145247 -0.210568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401144 1.514667 0.000000 4 C 1.514667 2.401144 2.591427 0.000000 5 H 1.086881 2.144549 3.437668 2.281568 0.000000 6 H 2.144549 1.086881 2.281568 3.437668 2.551493 7 H 3.342655 2.184568 1.094072 3.685148 4.300410 8 H 2.184568 3.342655 3.685148 1.094072 2.510186 9 C 2.483798 2.872575 2.538459 1.554065 3.324659 10 H 3.433410 3.865370 3.289626 2.173083 4.245902 11 H 2.762116 3.280163 3.282546 2.172435 3.337920 12 C 2.872575 2.483798 1.554065 2.538459 3.875556 13 H 3.280163 2.762116 2.172435 3.282546 4.135701 14 H 3.865370 3.433409 2.173083 3.289626 4.902351 15 C 4.468925 4.468926 3.365491 3.365491 5.449733 16 C 2.847076 2.454258 1.551148 2.536684 3.854243 17 C 2.454258 2.847076 2.536684 1.551148 3.299783 18 H 5.467838 5.467838 4.354477 4.354477 6.414367 19 H 3.267111 2.738232 2.175878 3.298318 4.129181 20 H 2.738232 3.267111 3.298318 2.175878 3.316679 21 H 4.721430 4.721430 3.540573 3.540573 5.720009 22 O 4.145478 3.757344 2.497979 3.489121 5.183414 23 O 3.757344 4.145478 3.489121 2.497979 4.585320 6 7 8 9 10 6 H 0.000000 7 H 2.510186 0.000000 8 H 4.300410 4.778572 0.000000 9 C 3.875556 3.499340 2.194668 0.000000 10 H 4.902351 4.190679 2.512894 1.094869 0.000000 11 H 4.135701 4.173372 2.500100 1.094524 1.759481 12 C 3.324659 2.194668 3.499340 1.554610 2.204034 13 H 3.337920 2.500100 4.173372 2.197905 2.931860 14 H 4.245902 2.512894 4.190679 2.204034 2.353665 15 C 5.449733 3.939764 3.939764 3.289859 2.870783 16 C 3.299783 2.181767 3.491276 2.965628 3.356293 17 C 3.854243 3.491276 2.181767 2.525492 2.757831 18 H 6.414367 4.816333 4.816333 4.356561 3.832007 19 H 3.316679 2.479633 4.180779 3.973491 4.423555 20 H 4.129180 4.180779 2.479633 3.478870 3.739937 21 H 5.720010 4.095672 4.095672 2.974971 2.340235 22 O 4.585320 2.806473 4.338048 3.499768 3.493034 23 O 5.183414 4.338048 2.806473 2.947627 2.609918 11 12 13 14 15 11 H 0.000000 12 C 2.197905 0.000000 13 H 2.336794 1.094524 0.000000 14 H 2.931860 1.094869 1.759482 0.000000 15 C 4.357263 3.289859 4.357264 2.870783 0.000000 16 C 3.963499 2.525492 3.475123 2.757831 2.314057 17 C 3.475123 2.965628 3.963499 3.356294 2.314057 18 H 5.407069 4.356561 5.407069 3.832007 1.096991 19 H 4.913345 3.478870 4.312802 3.739937 3.095714 20 H 4.312802 3.973491 4.913345 4.423555 3.095714 21 H 3.943809 2.974971 3.943809 2.340236 1.102751 22 O 4.574714 2.947627 3.946774 2.609918 1.412352 23 O 3.946774 3.499769 4.574714 3.493035 1.412352 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 3.158234 3.158234 0.000000 19 H 1.094371 2.209928 3.708634 0.000000 20 H 2.209928 1.094371 3.708634 2.371071 0.000000 21 H 2.933594 2.933594 1.794866 3.879901 3.879901 22 O 1.428091 2.366297 2.051925 2.038888 3.096214 23 O 2.366297 1.428091 2.051925 3.096214 2.038888 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073989 2.289883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.018662 -0.669761 -0.669520 2 6 0 2.018662 0.669761 -0.669520 3 6 0 0.797455 1.295713 -0.028385 4 6 0 0.797455 -1.295713 -0.028385 5 1 0 2.823931 -1.275747 -1.076502 6 1 0 2.823932 1.275746 -1.076502 7 1 0 0.821604 2.389286 -0.050955 8 1 0 0.821604 -2.389286 -0.050954 9 6 0 0.701502 -0.777305 1.433519 10 1 0 -0.207613 -1.176832 1.894632 11 1 0 1.548308 -1.168397 2.006188 12 6 0 0.701502 0.777305 1.433519 13 1 0 1.548308 1.168397 2.006187 14 1 0 -0.207613 1.176833 1.894632 15 6 0 -2.290382 0.000000 0.307644 16 6 0 -0.428293 0.777314 -0.825170 17 6 0 -0.428293 -0.777314 -0.825169 18 1 0 -3.358857 0.000000 0.059146 19 1 0 -0.402360 1.185535 -1.840221 20 1 0 -0.402360 -1.185536 -1.840221 21 1 0 -2.169972 0.000000 1.403801 22 8 0 -1.685534 1.144942 -0.256276 23 8 0 -1.685534 -1.144942 -0.256276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115294 1.1809893 1.0821670 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656538883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000579 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879954 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 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 0.000067802 0.000045516 0.000039048 2 6 0.000067835 -0.000045423 0.000039117 3 6 -0.000069865 0.000033121 -0.000027207 4 6 -0.000069836 -0.000033195 -0.000027166 5 1 0.000000896 0.000009227 -0.000004528 6 1 0.000000899 -0.000009233 -0.000004517 7 1 -0.000000056 0.000013101 0.000003727 8 1 -0.000000050 -0.000013096 0.000003747 9 6 -0.000003906 -0.000059482 0.000021657 10 1 -0.000043490 0.000009064 -0.000010367 11 1 0.000010006 0.000010731 0.000020536 12 6 -0.000003940 0.000059513 0.000021561 13 1 0.000010013 -0.000010699 0.000020554 14 1 -0.000043485 -0.000009105 -0.000010350 15 6 0.000227837 0.000000210 0.000215833 16 6 0.000048698 -0.000086726 -0.000017885 17 6 0.000048645 0.000086723 -0.000018010 18 1 -0.000095520 -0.000000046 -0.000026647 19 1 0.000019442 0.000013418 0.000028225 20 1 0.000019453 -0.000013371 0.000028242 21 1 -0.000058841 -0.000000096 -0.000118641 22 8 -0.000066242 -0.000089294 -0.000088409 23 8 -0.000066294 0.000089141 -0.000088522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227837 RMS 0.000058141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111297 RMS 0.000024884 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.79D-06 DEPred=-3.85D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3090D-02 Trust test= 9.84D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01244 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04570 0.04931 0.05032 Eigenvalues --- 0.05186 0.05195 0.05830 0.06550 0.06910 Eigenvalues --- 0.07440 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08773 0.08877 0.09299 0.10262 0.10339 Eigenvalues --- 0.11813 0.11995 0.12222 0.14560 0.15988 Eigenvalues --- 0.16320 0.19028 0.20617 0.23377 0.24195 Eigenvalues --- 0.25470 0.25788 0.27739 0.27807 0.28776 Eigenvalues --- 0.29798 0.32376 0.32905 0.32934 0.32938 Eigenvalues --- 0.33150 0.33159 0.33287 0.33348 0.33782 Eigenvalues --- 0.34668 0.35340 0.36078 0.36216 0.36725 Eigenvalues --- 0.37106 0.39300 0.51077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.03665974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01470 -0.01429 -0.00861 0.00821 Iteration 1 RMS(Cart)= 0.00022756 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R5 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00001 2.06748 R7 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00001 2.06748 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R18 2.08390 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R19 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93815 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69870 -0.00004 0.00011 -0.00027 -0.00016 2.69854 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69870 -0.00004 0.00011 -0.00027 -0.00016 2.69854 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A3 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A6 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A7 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85623 0.00000 0.00005 -0.00013 -0.00008 1.85615 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A12 1.89963 0.00004 -0.00001 0.00026 0.00025 1.89988 A13 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85623 0.00000 0.00005 -0.00013 -0.00008 1.85615 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A18 1.89963 0.00004 -0.00001 0.00026 0.00025 1.89988 A19 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A22 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A23 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A24 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94433 0.00002 0.00003 0.00010 0.00013 1.94446 A30 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A31 1.90871 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A34 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A35 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A36 1.89057 0.00000 -0.00004 0.00002 -0.00003 1.89054 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91034 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98780 0.00001 0.00001 0.00012 0.00013 1.98793 A40 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A41 1.83115 0.00002 0.00002 0.00002 0.00004 1.83120 A42 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91034 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98780 0.00001 0.00001 0.00012 0.00013 1.98793 A46 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95306 A47 1.83115 0.00002 0.00002 0.00002 0.00004 1.83120 A48 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A49 1.90434 -0.00002 0.00001 -0.00014 -0.00013 1.90421 A50 1.90434 -0.00002 0.00001 -0.00014 -0.00013 1.90421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D3 -3.12610 0.00000 -0.00005 -0.00008 -0.00013 -3.12623 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D6 -1.00823 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D7 1.02902 0.00002 0.00000 0.00021 0.00020 1.02922 D8 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D9 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D10 -2.12769 0.00002 0.00005 0.00028 0.00033 -2.12736 D11 -3.13291 0.00000 0.00000 -0.00010 -0.00011 -3.13302 D12 1.00823 0.00001 0.00002 0.00002 0.00003 1.00827 D13 -1.02902 -0.00002 0.00000 -0.00021 -0.00020 -1.02922 D14 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D15 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D16 2.12769 -0.00002 -0.00005 -0.00028 -0.00033 2.12736 D17 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95635 D18 1.16426 0.00000 -0.00003 0.00016 0.00013 1.16439 D19 -3.08728 -0.00001 -0.00008 -0.00006 -0.00013 -3.08741 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99889 0.00001 -0.00001 0.00021 0.00020 -0.99869 D22 1.03276 0.00000 -0.00005 0.00000 -0.00006 1.03270 D23 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -3.11000 0.00001 0.00002 0.00013 0.00015 -3.10985 D25 -1.07835 -0.00001 -0.00003 -0.00008 -0.00011 -1.07846 D26 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D27 -1.17199 0.00001 -0.00009 0.00020 0.00011 -1.17188 D28 3.01926 0.00002 0.00002 0.00015 0.00017 3.01943 D29 3.11039 0.00000 0.00000 0.00005 0.00005 3.11045 D30 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96327 D31 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D32 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05294 D33 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D34 0.99107 0.00002 0.00000 0.00013 0.00012 0.99120 D35 3.08728 0.00001 0.00008 0.00006 0.00013 3.08741 D36 -1.16426 0.00000 0.00003 -0.00016 -0.00013 -1.16439 D37 0.95633 0.00000 0.00002 0.00000 0.00002 0.95635 D38 -1.03276 0.00000 0.00005 0.00000 0.00006 -1.03270 D39 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D40 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D41 1.07835 0.00001 0.00003 0.00008 0.00011 1.07846 D42 3.11000 -0.00001 -0.00002 -0.00013 -0.00015 3.10985 D43 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D44 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D45 1.17199 -0.00001 0.00009 -0.00020 -0.00011 1.17188 D46 -3.01926 -0.00002 -0.00002 -0.00015 -0.00017 -3.01943 D47 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D48 -0.96322 0.00000 0.00009 -0.00013 -0.00005 -0.96327 D49 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12861 D50 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05294 D51 -3.08301 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D52 -0.99107 -0.00002 0.00000 -0.00013 -0.00012 -0.99120 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09988 -0.00001 0.00005 -0.00021 -0.00016 -2.10004 D55 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D56 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09988 0.00001 -0.00005 0.00021 0.00016 2.10004 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 -2.40292 0.00002 0.00022 -0.00048 -0.00026 -2.40319 D63 1.78163 -0.00004 -0.00004 -0.00091 -0.00096 1.78067 D64 -0.33313 0.00000 0.00006 -0.00059 -0.00052 -0.33365 D65 2.40292 -0.00002 -0.00022 0.00048 0.00026 2.40319 D66 -1.78162 0.00004 0.00004 0.00091 0.00095 -1.78067 D67 0.33313 0.00000 -0.00006 0.00059 0.00052 0.33365 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12166 0.00000 -0.00006 -0.00001 -0.00007 -2.12173 D70 2.14026 0.00001 0.00002 0.00010 0.00012 2.14038 D71 2.12166 0.00000 0.00006 0.00001 0.00007 2.12173 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02126 0.00001 0.00008 0.00011 0.00019 -2.02108 D74 -2.14026 -0.00001 -0.00002 -0.00010 -0.00012 -2.14038 D75 2.02126 -0.00001 -0.00008 -0.00011 -0.00019 2.02108 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89066 0.00001 -0.00003 0.00038 0.00035 -1.89030 D78 0.19946 0.00000 -0.00003 0.00034 0.00031 0.19977 D79 2.27772 0.00000 0.00001 0.00024 0.00025 2.27797 D80 1.89065 -0.00001 0.00003 -0.00038 -0.00035 1.89030 D81 -0.19946 0.00000 0.00003 -0.00034 -0.00031 -0.19977 D82 -2.27772 0.00000 -0.00001 -0.00024 -0.00025 -2.27797 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.425894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,17) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.1028 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8862 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6979 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8862 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6979 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7396 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.0657 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3542 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.7443 -DE/DX = 0.0 ! ! A11 A(7,3,16) 109.9315 -DE/DX = 0.0 ! ! A12 A(12,3,16) 108.8406 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7396 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.0657 -DE/DX = 0.0 ! ! A15 A(1,4,17) 106.3542 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,4,17) 109.9315 -DE/DX = 0.0 ! ! A18 A(9,4,17) 108.8406 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.0094 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9789 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.958 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.402 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9355 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.9789 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.0094 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9355 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.402 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.958 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3613 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 109.0672 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.0672 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4952 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4952 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3215 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4542 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.8925 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.902 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9174 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.117 -DE/DX = 0.0 ! ! A43 A(4,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(4,17,20) 109.4542 -DE/DX = 0.0 ! ! A45 A(4,17,23) 113.8925 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.902 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9174 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.117 -DE/DX = 0.0 ! ! A49 A(15,22,16) 109.1105 -DE/DX = 0.0 ! ! A50 A(15,23,17) 109.1105 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.1124 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.1124 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5027 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7675 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 58.9584 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3633 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3665 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -121.9075 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5027 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7675 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9584 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3633 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3665 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 121.9076 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7936 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.7072 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.8878 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7333 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2324 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.1725 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 60.3092 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -178.19 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -61.785 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8739 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.15 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 172.9909 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.2124 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 55.1885 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -64.6706 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -60.3327 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 176.6434 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 56.7843 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.8878 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.7072 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7936 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.1725 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.2324 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7333 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 61.785 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 178.19 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -60.3092 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -55.8739 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 67.15 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -172.9909 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.2125 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -55.1886 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 64.6706 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 60.3326 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -176.6435 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -56.7843 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.314 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.6499 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.6499 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0361 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.314 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0361 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -137.6774 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 102.0796 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -19.0867 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 137.6774 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -102.0796 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 19.0867 -DE/DX = 0.0 ! ! D68 D(3,16,17,4) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.5619 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 122.6281 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) 121.562 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -115.8099 -DE/DX = 0.0 ! ! D74 D(22,16,17,4) -122.6281 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 115.8099 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -108.3266 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 11.4282 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 130.5038 -DE/DX = 0.0 ! ! D80 D(4,17,23,15) 108.3265 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -11.4282 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -130.5038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026881 0.668728 -0.674317 2 6 0 -2.026515 -0.670794 -0.673362 3 6 0 -0.814060 -1.295946 -0.015066 4 6 0 -0.814766 1.295480 -0.016914 5 1 0 -2.826648 1.274197 -1.092754 6 1 0 -2.825953 -1.277295 -1.090935 7 1 0 -0.837599 -2.389542 -0.037184 8 1 0 -0.838901 2.389029 -0.040592 9 6 0 -0.738763 0.778135 1.446540 10 1 0 0.163823 1.178246 1.919813 11 1 0 -1.593462 1.169394 2.007243 12 6 0 -0.738339 -0.776474 1.447649 13 1 0 -1.592825 -1.167399 2.008909 14 1 0 0.164465 -1.175418 1.921491 15 6 0 2.268517 0.000877 0.362424 16 6 0 0.422376 -0.777766 -0.795306 17 6 0 0.421953 0.776861 -0.796415 18 1 0 3.340305 0.001002 0.128628 19 1 0 0.410501 -1.186715 -1.810327 20 1 0 0.409854 1.184356 -1.812018 21 1 0 2.133061 0.001621 1.456824 22 8 0 1.671784 -1.144635 -0.208935 23 8 0 1.671160 1.145247 -0.210568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401144 1.514667 0.000000 4 C 1.514667 2.401144 2.591427 0.000000 5 H 1.086881 2.144549 3.437668 2.281568 0.000000 6 H 2.144549 1.086881 2.281568 3.437668 2.551493 7 H 3.342655 2.184568 1.094072 3.685148 4.300410 8 H 2.184568 3.342655 3.685148 1.094072 2.510186 9 C 2.483798 2.872575 2.538459 1.554065 3.324659 10 H 3.433410 3.865370 3.289626 2.173083 4.245902 11 H 2.762116 3.280163 3.282546 2.172435 3.337920 12 C 2.872575 2.483798 1.554065 2.538459 3.875556 13 H 3.280163 2.762116 2.172435 3.282546 4.135701 14 H 3.865370 3.433409 2.173083 3.289626 4.902351 15 C 4.468925 4.468926 3.365491 3.365491 5.449733 16 C 2.847076 2.454258 1.551148 2.536684 3.854243 17 C 2.454258 2.847076 2.536684 1.551148 3.299783 18 H 5.467838 5.467838 4.354477 4.354477 6.414367 19 H 3.267111 2.738232 2.175878 3.298318 4.129181 20 H 2.738232 3.267111 3.298318 2.175878 3.316679 21 H 4.721430 4.721430 3.540573 3.540573 5.720009 22 O 4.145478 3.757344 2.497979 3.489121 5.183414 23 O 3.757344 4.145478 3.489121 2.497979 4.585320 6 7 8 9 10 6 H 0.000000 7 H 2.510186 0.000000 8 H 4.300410 4.778572 0.000000 9 C 3.875556 3.499340 2.194668 0.000000 10 H 4.902351 4.190679 2.512894 1.094869 0.000000 11 H 4.135701 4.173372 2.500100 1.094524 1.759481 12 C 3.324659 2.194668 3.499340 1.554610 2.204034 13 H 3.337920 2.500100 4.173372 2.197905 2.931860 14 H 4.245902 2.512894 4.190679 2.204034 2.353665 15 C 5.449733 3.939764 3.939764 3.289859 2.870783 16 C 3.299783 2.181767 3.491276 2.965628 3.356293 17 C 3.854243 3.491276 2.181767 2.525492 2.757831 18 H 6.414367 4.816333 4.816333 4.356561 3.832007 19 H 3.316679 2.479633 4.180779 3.973491 4.423555 20 H 4.129180 4.180779 2.479633 3.478870 3.739937 21 H 5.720010 4.095672 4.095672 2.974971 2.340235 22 O 4.585320 2.806473 4.338048 3.499768 3.493034 23 O 5.183414 4.338048 2.806473 2.947627 2.609918 11 12 13 14 15 11 H 0.000000 12 C 2.197905 0.000000 13 H 2.336794 1.094524 0.000000 14 H 2.931860 1.094869 1.759482 0.000000 15 C 4.357263 3.289859 4.357264 2.870783 0.000000 16 C 3.963499 2.525492 3.475123 2.757831 2.314057 17 C 3.475123 2.965628 3.963499 3.356294 2.314057 18 H 5.407069 4.356561 5.407069 3.832007 1.096991 19 H 4.913345 3.478870 4.312802 3.739937 3.095714 20 H 4.312802 3.973491 4.913345 4.423555 3.095714 21 H 3.943809 2.974971 3.943809 2.340236 1.102751 22 O 4.574714 2.947627 3.946774 2.609918 1.412352 23 O 3.946774 3.499769 4.574714 3.493035 1.412352 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 3.158234 3.158234 0.000000 19 H 1.094371 2.209928 3.708634 0.000000 20 H 2.209928 1.094371 3.708634 2.371071 0.000000 21 H 2.933594 2.933594 1.794866 3.879901 3.879901 22 O 1.428091 2.366297 2.051925 2.038888 3.096214 23 O 2.366297 1.428091 2.051925 3.096214 2.038888 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073989 2.289883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.018662 -0.669761 -0.669520 2 6 0 2.018662 0.669761 -0.669520 3 6 0 0.797455 1.295713 -0.028385 4 6 0 0.797455 -1.295713 -0.028385 5 1 0 2.823931 -1.275747 -1.076502 6 1 0 2.823932 1.275746 -1.076502 7 1 0 0.821604 2.389286 -0.050955 8 1 0 0.821604 -2.389286 -0.050954 9 6 0 0.701502 -0.777305 1.433519 10 1 0 -0.207613 -1.176832 1.894632 11 1 0 1.548308 -1.168397 2.006188 12 6 0 0.701502 0.777305 1.433519 13 1 0 1.548308 1.168397 2.006187 14 1 0 -0.207613 1.176833 1.894632 15 6 0 -2.290382 0.000000 0.307644 16 6 0 -0.428293 0.777314 -0.825170 17 6 0 -0.428293 -0.777314 -0.825169 18 1 0 -3.358857 0.000000 0.059146 19 1 0 -0.402360 1.185535 -1.840221 20 1 0 -0.402360 -1.185536 -1.840221 21 1 0 -2.169972 0.000000 1.403801 22 8 0 -1.685534 1.144942 -0.256276 23 8 0 -1.685534 -1.144942 -0.256276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115294 1.1809893 1.0821670 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24673 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93369 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02680 1.03207 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16003 1.17481 Alpha virt. eigenvalues -- 1.19826 1.21351 1.25604 1.30471 1.33021 Alpha virt. eigenvalues -- 1.37303 1.39221 1.48527 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58330 1.60898 1.62667 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74326 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02177 2.05149 2.05679 2.07263 2.09642 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21619 Alpha virt. eigenvalues -- 2.24407 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39121 2.41235 2.44116 2.46305 2.46836 Alpha virt. eigenvalues -- 2.48835 2.54456 2.57288 2.62387 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72696 2.77713 Alpha virt. eigenvalues -- 2.82179 2.82569 2.86896 2.89867 2.92675 Alpha virt. eigenvalues -- 2.99074 3.15598 4.01870 4.17456 4.21394 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41454 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978391 0.654524 -0.051476 0.345821 0.366283 -0.047069 2 C 0.654524 4.978391 0.345821 -0.051476 -0.047069 0.366283 3 C -0.051476 0.345821 5.070541 0.009584 0.005507 -0.041981 4 C 0.345821 -0.051476 0.009584 5.070541 -0.041981 0.005507 5 H 0.366283 -0.047069 0.005507 -0.041981 0.592962 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005507 -0.006582 0.592962 7 H 0.006776 -0.035312 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035312 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025713 -0.033367 -0.039857 0.345632 0.003483 -0.000176 10 H 0.005132 0.000880 0.001502 -0.033509 -0.000181 0.000019 11 H -0.004797 0.002125 0.001613 -0.030501 0.000493 -0.000003 12 C -0.033367 -0.025713 0.345632 -0.039857 -0.000176 0.003483 13 H 0.002125 -0.004797 -0.030501 0.001613 -0.000003 0.000493 14 H 0.000880 0.005132 -0.033509 0.001502 0.000019 -0.000181 15 C -0.000127 -0.000127 0.001078 0.001078 0.000001 0.000001 16 C -0.017403 -0.033694 0.347124 -0.048197 0.000008 0.002221 17 C -0.033694 -0.017403 -0.048197 0.347124 0.002221 0.000008 18 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 19 H 0.001584 0.002432 -0.063395 0.003265 0.000010 0.000333 20 H 0.002432 0.001584 0.003265 -0.063395 0.000333 0.000010 21 H -0.000110 -0.000110 0.002673 0.002673 0.000000 0.000000 22 O 0.000846 0.002474 -0.045181 -0.001099 0.000003 -0.000051 23 O 0.002474 0.000846 -0.001098 -0.045181 -0.000051 0.000003 7 8 9 10 11 12 1 C 0.006776 -0.035312 -0.025713 0.005132 -0.004797 -0.033367 2 C -0.035312 0.006776 -0.033367 0.000880 0.002125 -0.025713 3 C 0.370090 -0.000011 -0.039857 0.001502 0.001613 0.345632 4 C -0.000011 0.370090 0.345632 -0.033509 -0.030501 -0.039857 5 H -0.000131 -0.005881 0.003483 -0.000181 0.000493 -0.000176 6 H -0.005881 -0.000131 -0.000176 0.000019 -0.000003 0.003483 7 H 0.610102 0.000000 0.005162 -0.000134 -0.000145 -0.040577 8 H 0.000000 0.610102 -0.040577 -0.001200 -0.002393 0.005162 9 C 0.005162 -0.040577 5.086296 0.362107 0.368588 0.357694 10 H -0.000134 -0.001200 0.362107 0.587257 -0.035696 -0.032807 11 H -0.000145 -0.002393 0.368588 -0.035696 0.591213 -0.030335 12 C -0.040577 0.005162 0.357694 -0.032807 -0.030335 5.086296 13 H -0.002393 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H -0.001200 -0.000134 -0.032807 -0.009996 0.004162 0.362107 15 C -0.000360 -0.000360 0.000602 -0.000480 0.000015 0.000602 16 C -0.036973 0.005516 -0.024582 0.002526 0.000201 -0.025787 17 C 0.005516 -0.036973 -0.025787 -0.009896 0.004510 -0.024582 18 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 19 H -0.004994 -0.000168 0.000110 -0.000040 0.000008 0.006121 20 H -0.000168 -0.004994 0.006121 0.000255 -0.000159 0.000110 21 H 0.000073 0.000073 -0.001132 0.000190 0.000022 -0.001132 22 O 0.000839 -0.000074 0.000883 -0.000390 -0.000019 -0.001636 23 O -0.000074 0.000839 -0.001636 0.009465 0.000158 0.000883 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.017403 -0.033694 0.000015 2 C -0.004797 0.005132 -0.000127 -0.033694 -0.017403 0.000015 3 C -0.030501 -0.033509 0.001078 0.347124 -0.048197 -0.000426 4 C 0.001613 0.001502 0.001078 -0.048197 0.347124 -0.000426 5 H -0.000003 0.000019 0.000001 0.000008 0.002221 0.000000 6 H 0.000493 -0.000181 0.000001 0.002221 0.000008 0.000000 7 H -0.002393 -0.001200 -0.000360 -0.036973 0.005516 -0.000002 8 H -0.000145 -0.000134 -0.000360 0.005516 -0.036973 -0.000002 9 C -0.030335 -0.032807 0.000602 -0.024582 -0.025787 0.000148 10 H 0.004162 -0.009996 -0.000480 0.002526 -0.009896 0.000119 11 H -0.010652 0.004162 0.000015 0.000201 0.004510 -0.000002 12 C 0.368588 0.362107 0.000602 -0.025787 -0.024582 0.000148 13 H 0.591213 -0.035696 0.000015 0.004510 0.000201 -0.000002 14 H -0.035696 0.587257 -0.000480 -0.009896 0.002526 0.000119 15 C 0.000015 -0.000480 4.641942 -0.057769 -0.057769 0.373219 16 C 0.004510 -0.009896 -0.057769 4.895956 0.330848 0.002828 17 C 0.000201 0.002526 -0.057769 0.330848 4.895956 0.002828 18 H -0.000002 0.000119 0.373219 0.002828 0.002828 0.617922 19 H -0.000159 0.000255 0.005693 0.375346 -0.036501 0.000248 20 H 0.000008 -0.000040 0.005693 -0.036501 0.375346 0.000248 21 H 0.000022 0.000190 0.352795 0.002015 0.002015 -0.073488 22 O 0.000158 0.009465 0.264206 0.227042 -0.032034 -0.033606 23 O -0.000019 -0.000390 0.264206 -0.032034 0.227042 -0.033606 19 20 21 22 23 1 C 0.001584 0.002432 -0.000110 0.000846 0.002474 2 C 0.002432 0.001584 -0.000110 0.002474 0.000846 3 C -0.063395 0.003265 0.002673 -0.045181 -0.001098 4 C 0.003265 -0.063395 0.002673 -0.001099 -0.045181 5 H 0.000010 0.000333 0.000000 0.000003 -0.000051 6 H 0.000333 0.000010 0.000000 -0.000051 0.000003 7 H -0.004994 -0.000168 0.000073 0.000839 -0.000074 8 H -0.000168 -0.004994 0.000073 -0.000074 0.000839 9 C 0.000110 0.006121 -0.001132 0.000883 -0.001636 10 H -0.000040 0.000255 0.000190 -0.000390 0.009465 11 H 0.000008 -0.000159 0.000022 -0.000019 0.000158 12 C 0.006121 0.000110 -0.001132 -0.001636 0.000883 13 H -0.000159 0.000008 0.000022 0.000158 -0.000019 14 H 0.000255 -0.000040 0.000190 0.009465 -0.000390 15 C 0.005693 0.005693 0.352795 0.264206 0.264206 16 C 0.375346 -0.036501 0.002015 0.227042 -0.032034 17 C -0.036501 0.375346 0.002015 -0.032034 0.227042 18 H 0.000248 0.000248 -0.073488 -0.033606 -0.033606 19 H 0.615020 -0.006016 -0.000608 -0.042462 0.002697 20 H -0.006016 0.615020 -0.000608 0.002697 -0.042462 21 H -0.000608 -0.000608 0.701759 -0.053399 -0.053399 22 O -0.042462 0.002697 -0.053399 8.257479 -0.048500 23 O 0.002697 -0.042462 -0.053399 -0.048500 8.257479 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.148797 5 H 0.130734 6 H 0.130734 7 H 0.129800 8 H 0.129800 9 C -0.280857 10 H 0.150713 11 H 0.141594 12 C -0.280857 13 H 0.141594 14 H 0.150713 15 C 0.206326 16 C 0.126694 17 C 0.126694 18 H 0.143701 19 H 0.141221 20 H 0.141221 21 H 0.119487 22 O -0.507643 23 O -0.507643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C 0.012519 3 C -0.018997 4 C -0.018997 9 C 0.011449 12 C 0.011449 15 C 0.469514 16 C 0.267915 17 C 0.267915 22 O -0.507643 23 O -0.507643 Electronic spatial extent (au): = 1323.8371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3953 Y= 0.0000 Z= 0.1067 Tot= 1.3994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4590 YY= -66.6805 ZZ= -63.5027 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4217 YY= -1.7998 ZZ= 1.3781 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0239 YYY= 0.0000 ZZZ= -2.8503 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5931 XZZ= -5.9713 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7093 YYYY= -446.1397 ZZZZ= -383.2048 XXXY= 0.0000 XXXZ= -18.3416 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7467 ZZZY= 0.0000 XXYY= -234.1643 XXZZ= -209.6008 YYZZ= -135.7995 XXYZ= 0.0000 YYXZ= -4.0962 ZZXY= 0.0000 N-N= 6.768656538883D+02 E-N=-2.518923561091D+03 KE= 4.960157569758D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C9H12O2|ZL8215|30- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-2.0268805448,0.6687279925,-0.67 43170865|C,-2.0265154309,-0.6707937774,-0.6733619485|C,-0.8140601328,- 1.2959464078,-0.0150657154|C,-0.8147664824,1.2954796546,-0.0169135371| H,-2.8266480334,1.2741972915,-1.0927540393|H,-2.8259525705,-1.27729509 44,-1.0909346912|H,-0.8375985076,-2.3895415287,-0.0371844267|H,-0.8389 009917,2.3890291252,-0.0405918276|C,-0.7387629932,0.7781351579,1.44653 99977|H,0.1638232873,1.1782463751,1.9198125468|H,-1.5934623086,1.16939 42891,2.0072430564|C,-0.7383392668,-0.7764740292,1.4476485285|H,-1.592 8254097,-1.1673989836,2.008909298|H,0.1644648185,-1.1754178059,1.92149 08205|C,2.26851671,0.0008769336,0.3624240285|C,0.4223763648,-0.7777661 763,-0.7953064517|C,0.4219525693,0.7768613447,-0.7964150856|H,3.340304 5275,0.0010023028,0.1286275303|H,0.4105008663,-1.1867149663,-1.8103272 784|H,0.4098542682,1.1843555577,-1.8120181128|H,2.1330605211,0.0016205 563,1.4568239955|O,1.6717839064,-1.1446351134,-0.2089346515|O,1.671159 833,1.145247302,-0.2105679499||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=8.234e-009|RMSF=5.814e-005|Dipole=-0.5494912,-0.0001252 ,0.0344233|Quadrupole=0.267738,-1.3380835,1.0703456,0.0016226,1.661668 6,0.0021711|PG=C01 [X(C9H12O2)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 6 minutes 58.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:45:44 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0268805448,0.6687279925,-0.6743170865 C,0,-2.0265154309,-0.6707937774,-0.6733619485 C,0,-0.8140601328,-1.2959464078,-0.0150657154 C,0,-0.8147664824,1.2954796546,-0.0169135371 H,0,-2.8266480334,1.2741972915,-1.0927540393 H,0,-2.8259525705,-1.2772950944,-1.0909346912 H,0,-0.8375985076,-2.3895415287,-0.0371844267 H,0,-0.8389009917,2.3890291252,-0.0405918276 C,0,-0.7387629932,0.7781351579,1.4465399977 H,0,0.1638232873,1.1782463751,1.9198125468 H,0,-1.5934623086,1.1693942891,2.0072430564 C,0,-0.7383392668,-0.7764740292,1.4476485285 H,0,-1.5928254097,-1.1673989836,2.008909298 H,0,0.1644648185,-1.1754178059,1.9214908205 C,0,2.26851671,0.0008769336,0.3624240285 C,0,0.4223763648,-0.7777661763,-0.7953064517 C,0,0.4219525693,0.7768613447,-0.7964150856 H,0,3.3403045275,0.0010023028,0.1286275303 H,0,0.4105008663,-1.1867149663,-1.8103272784 H,0,0.4098542682,1.1843555577,-1.8120181128 H,0,2.1330605211,0.0016205563,1.4568239955 O,0,1.6717839064,-1.1446351134,-0.2089346515 O,0,1.671159833,1.145247302,-0.2105679499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1028 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8862 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6979 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8862 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6979 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7396 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.0657 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3542 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 109.9315 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 108.8406 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7396 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.0657 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 106.3542 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 109.9315 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 108.8406 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.0094 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.9789 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.958 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.402 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9355 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.9789 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.0094 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9355 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.402 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.958 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3613 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.0672 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.0672 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.4952 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.4952 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3215 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4542 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.8925 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.902 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9174 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.117 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 109.4542 calculate D2E/DX2 analytically ! ! A45 A(4,17,23) 113.8925 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.902 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9174 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.117 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 109.1105 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 109.1105 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.1124 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.1124 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.5027 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.7675 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 58.9584 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -1.3633 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 121.3665 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -121.9075 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.5027 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7675 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -58.9584 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 1.3633 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -121.3665 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 121.9076 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7936 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.7072 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.8878 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7333 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.2324 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.1725 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 60.3092 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -178.19 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -61.785 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 55.8739 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -67.15 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 172.9909 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) 178.2124 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 55.1885 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -64.6706 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -60.3327 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 176.6434 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 56.7843 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.8878 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.7072 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7936 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.1725 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.2324 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7333 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 61.785 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 178.19 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -60.3092 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -55.8739 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 67.15 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -172.9909 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -178.2125 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -55.1886 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 64.6706 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 60.3326 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -176.6435 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -56.7843 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.314 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.6499 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.6499 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0361 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.314 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0361 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -137.6774 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 102.0796 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -19.0867 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 137.6774 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -102.0796 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 19.0867 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,4) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -121.5619 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) 122.6281 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) 121.562 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -115.8099 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,4) -122.6281 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 115.8099 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) -108.3266 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 11.4282 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 130.5038 calculate D2E/DX2 analytically ! ! D80 D(4,17,23,15) 108.3265 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -11.4282 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -130.5038 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 -2.026881 0.668728 -0.674317 2 6 0 -2.026515 -0.670794 -0.673362 3 6 0 -0.814060 -1.295946 -0.015066 4 6 0 -0.814766 1.295480 -0.016914 5 1 0 -2.826648 1.274197 -1.092754 6 1 0 -2.825953 -1.277295 -1.090935 7 1 0 -0.837599 -2.389542 -0.037184 8 1 0 -0.838901 2.389029 -0.040592 9 6 0 -0.738763 0.778135 1.446540 10 1 0 0.163823 1.178246 1.919813 11 1 0 -1.593462 1.169394 2.007243 12 6 0 -0.738339 -0.776474 1.447649 13 1 0 -1.592825 -1.167399 2.008909 14 1 0 0.164465 -1.175418 1.921491 15 6 0 2.268517 0.000877 0.362424 16 6 0 0.422376 -0.777766 -0.795306 17 6 0 0.421953 0.776861 -0.796415 18 1 0 3.340305 0.001002 0.128628 19 1 0 0.410501 -1.186715 -1.810327 20 1 0 0.409854 1.184356 -1.812018 21 1 0 2.133061 0.001621 1.456824 22 8 0 1.671784 -1.144635 -0.208935 23 8 0 1.671160 1.145247 -0.210568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401144 1.514667 0.000000 4 C 1.514667 2.401144 2.591427 0.000000 5 H 1.086881 2.144549 3.437668 2.281568 0.000000 6 H 2.144549 1.086881 2.281568 3.437668 2.551493 7 H 3.342655 2.184568 1.094072 3.685148 4.300410 8 H 2.184568 3.342655 3.685148 1.094072 2.510186 9 C 2.483798 2.872575 2.538459 1.554065 3.324659 10 H 3.433410 3.865370 3.289626 2.173083 4.245902 11 H 2.762116 3.280163 3.282546 2.172435 3.337920 12 C 2.872575 2.483798 1.554065 2.538459 3.875556 13 H 3.280163 2.762116 2.172435 3.282546 4.135701 14 H 3.865370 3.433409 2.173083 3.289626 4.902351 15 C 4.468925 4.468926 3.365491 3.365491 5.449733 16 C 2.847076 2.454258 1.551148 2.536684 3.854243 17 C 2.454258 2.847076 2.536684 1.551148 3.299783 18 H 5.467838 5.467838 4.354477 4.354477 6.414367 19 H 3.267111 2.738232 2.175878 3.298318 4.129181 20 H 2.738232 3.267111 3.298318 2.175878 3.316679 21 H 4.721430 4.721430 3.540573 3.540573 5.720009 22 O 4.145478 3.757344 2.497979 3.489121 5.183414 23 O 3.757344 4.145478 3.489121 2.497979 4.585320 6 7 8 9 10 6 H 0.000000 7 H 2.510186 0.000000 8 H 4.300410 4.778572 0.000000 9 C 3.875556 3.499340 2.194668 0.000000 10 H 4.902351 4.190679 2.512894 1.094869 0.000000 11 H 4.135701 4.173372 2.500100 1.094524 1.759481 12 C 3.324659 2.194668 3.499340 1.554610 2.204034 13 H 3.337920 2.500100 4.173372 2.197905 2.931860 14 H 4.245902 2.512894 4.190679 2.204034 2.353665 15 C 5.449733 3.939764 3.939764 3.289859 2.870783 16 C 3.299783 2.181767 3.491276 2.965628 3.356293 17 C 3.854243 3.491276 2.181767 2.525492 2.757831 18 H 6.414367 4.816333 4.816333 4.356561 3.832007 19 H 3.316679 2.479633 4.180779 3.973491 4.423555 20 H 4.129180 4.180779 2.479633 3.478870 3.739937 21 H 5.720010 4.095672 4.095672 2.974971 2.340235 22 O 4.585320 2.806473 4.338048 3.499768 3.493034 23 O 5.183414 4.338048 2.806473 2.947627 2.609918 11 12 13 14 15 11 H 0.000000 12 C 2.197905 0.000000 13 H 2.336794 1.094524 0.000000 14 H 2.931860 1.094869 1.759482 0.000000 15 C 4.357263 3.289859 4.357264 2.870783 0.000000 16 C 3.963499 2.525492 3.475123 2.757831 2.314057 17 C 3.475123 2.965628 3.963499 3.356294 2.314057 18 H 5.407069 4.356561 5.407069 3.832007 1.096991 19 H 4.913345 3.478870 4.312802 3.739937 3.095714 20 H 4.312802 3.973491 4.913345 4.423555 3.095714 21 H 3.943809 2.974971 3.943809 2.340236 1.102751 22 O 4.574714 2.947627 3.946774 2.609918 1.412352 23 O 3.946774 3.499769 4.574714 3.493035 1.412352 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 3.158234 3.158234 0.000000 19 H 1.094371 2.209928 3.708634 0.000000 20 H 2.209928 1.094371 3.708634 2.371071 0.000000 21 H 2.933594 2.933594 1.794866 3.879901 3.879901 22 O 1.428091 2.366297 2.051925 2.038888 3.096214 23 O 2.366297 1.428091 2.051925 3.096214 2.038888 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073989 2.289883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.018662 -0.669761 -0.669520 2 6 0 2.018662 0.669761 -0.669520 3 6 0 0.797455 1.295713 -0.028385 4 6 0 0.797455 -1.295713 -0.028385 5 1 0 2.823931 -1.275747 -1.076502 6 1 0 2.823932 1.275746 -1.076502 7 1 0 0.821604 2.389286 -0.050955 8 1 0 0.821604 -2.389286 -0.050954 9 6 0 0.701502 -0.777305 1.433519 10 1 0 -0.207613 -1.176832 1.894632 11 1 0 1.548308 -1.168397 2.006188 12 6 0 0.701502 0.777305 1.433519 13 1 0 1.548308 1.168397 2.006187 14 1 0 -0.207613 1.176833 1.894632 15 6 0 -2.290382 0.000000 0.307644 16 6 0 -0.428293 0.777314 -0.825170 17 6 0 -0.428293 -0.777314 -0.825169 18 1 0 -3.358857 0.000000 0.059146 19 1 0 -0.402360 1.185535 -1.840221 20 1 0 -0.402360 -1.185536 -1.840221 21 1 0 -2.169972 0.000000 1.403801 22 8 0 -1.685534 1.144942 -0.256276 23 8 0 -1.685534 -1.144942 -0.256276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115294 1.1809893 1.0821670 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656538883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\Product_EXO_mini_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879954 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20531 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24673 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31711 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42240 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55203 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71087 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93369 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02680 1.03207 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16003 1.17481 Alpha virt. eigenvalues -- 1.19826 1.21351 1.25604 1.30471 1.33021 Alpha virt. eigenvalues -- 1.37303 1.39221 1.48527 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58330 1.60898 1.62667 1.63873 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74326 1.76614 1.77147 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99708 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02177 2.05149 2.05679 2.07263 2.09642 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21619 Alpha virt. eigenvalues -- 2.24407 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39121 2.41235 2.44116 2.46305 2.46836 Alpha virt. eigenvalues -- 2.48835 2.54456 2.57288 2.62387 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72696 2.77713 Alpha virt. eigenvalues -- 2.82179 2.82569 2.86896 2.89867 2.92675 Alpha virt. eigenvalues -- 2.99074 3.15598 4.01870 4.17456 4.21394 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41454 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56468 4.71280 5.03157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978390 0.654524 -0.051476 0.345821 0.366283 -0.047069 2 C 0.654524 4.978390 0.345821 -0.051476 -0.047069 0.366283 3 C -0.051476 0.345821 5.070541 0.009584 0.005507 -0.041981 4 C 0.345821 -0.051476 0.009584 5.070541 -0.041981 0.005507 5 H 0.366283 -0.047069 0.005507 -0.041981 0.592962 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005507 -0.006582 0.592962 7 H 0.006776 -0.035312 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035312 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025713 -0.033367 -0.039857 0.345632 0.003483 -0.000176 10 H 0.005132 0.000880 0.001502 -0.033509 -0.000181 0.000019 11 H -0.004797 0.002125 0.001613 -0.030501 0.000493 -0.000003 12 C -0.033367 -0.025713 0.345632 -0.039857 -0.000176 0.003483 13 H 0.002125 -0.004797 -0.030501 0.001613 -0.000003 0.000493 14 H 0.000880 0.005132 -0.033509 0.001502 0.000019 -0.000181 15 C -0.000127 -0.000127 0.001078 0.001078 0.000001 0.000001 16 C -0.017403 -0.033694 0.347124 -0.048197 0.000008 0.002221 17 C -0.033694 -0.017403 -0.048197 0.347124 0.002221 0.000008 18 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 19 H 0.001584 0.002432 -0.063395 0.003265 0.000010 0.000333 20 H 0.002432 0.001584 0.003265 -0.063395 0.000333 0.000010 21 H -0.000110 -0.000110 0.002673 0.002673 0.000000 0.000000 22 O 0.000846 0.002474 -0.045181 -0.001099 0.000003 -0.000051 23 O 0.002474 0.000846 -0.001098 -0.045181 -0.000051 0.000003 7 8 9 10 11 12 1 C 0.006776 -0.035312 -0.025713 0.005132 -0.004797 -0.033367 2 C -0.035312 0.006776 -0.033367 0.000880 0.002125 -0.025713 3 C 0.370090 -0.000011 -0.039857 0.001502 0.001613 0.345632 4 C -0.000011 0.370090 0.345632 -0.033509 -0.030501 -0.039857 5 H -0.000131 -0.005881 0.003483 -0.000181 0.000493 -0.000176 6 H -0.005881 -0.000131 -0.000176 0.000019 -0.000003 0.003483 7 H 0.610102 0.000000 0.005162 -0.000134 -0.000145 -0.040577 8 H 0.000000 0.610102 -0.040577 -0.001200 -0.002393 0.005162 9 C 0.005162 -0.040577 5.086297 0.362107 0.368588 0.357693 10 H -0.000134 -0.001200 0.362107 0.587257 -0.035696 -0.032807 11 H -0.000145 -0.002393 0.368588 -0.035696 0.591213 -0.030335 12 C -0.040577 0.005162 0.357693 -0.032807 -0.030335 5.086297 13 H -0.002393 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H -0.001200 -0.000134 -0.032807 -0.009996 0.004162 0.362107 15 C -0.000360 -0.000360 0.000602 -0.000480 0.000015 0.000602 16 C -0.036973 0.005516 -0.024582 0.002526 0.000201 -0.025787 17 C 0.005516 -0.036973 -0.025787 -0.009896 0.004510 -0.024582 18 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 19 H -0.004994 -0.000168 0.000110 -0.000040 0.000008 0.006121 20 H -0.000168 -0.004994 0.006121 0.000255 -0.000159 0.000110 21 H 0.000073 0.000073 -0.001132 0.000190 0.000022 -0.001132 22 O 0.000839 -0.000074 0.000883 -0.000390 -0.000019 -0.001636 23 O -0.000074 0.000839 -0.001636 0.009465 0.000158 0.000883 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.000127 -0.017403 -0.033694 0.000015 2 C -0.004797 0.005132 -0.000127 -0.033694 -0.017403 0.000015 3 C -0.030501 -0.033509 0.001078 0.347124 -0.048197 -0.000426 4 C 0.001613 0.001502 0.001078 -0.048197 0.347124 -0.000426 5 H -0.000003 0.000019 0.000001 0.000008 0.002221 0.000000 6 H 0.000493 -0.000181 0.000001 0.002221 0.000008 0.000000 7 H -0.002393 -0.001200 -0.000360 -0.036973 0.005516 -0.000002 8 H -0.000145 -0.000134 -0.000360 0.005516 -0.036973 -0.000002 9 C -0.030335 -0.032807 0.000602 -0.024582 -0.025787 0.000148 10 H 0.004162 -0.009996 -0.000480 0.002526 -0.009896 0.000119 11 H -0.010652 0.004162 0.000015 0.000201 0.004510 -0.000002 12 C 0.368588 0.362107 0.000602 -0.025787 -0.024582 0.000148 13 H 0.591213 -0.035696 0.000015 0.004510 0.000201 -0.000002 14 H -0.035696 0.587257 -0.000480 -0.009896 0.002526 0.000119 15 C 0.000015 -0.000480 4.641941 -0.057769 -0.057769 0.373219 16 C 0.004510 -0.009896 -0.057769 4.895956 0.330848 0.002828 17 C 0.000201 0.002526 -0.057769 0.330848 4.895956 0.002828 18 H -0.000002 0.000119 0.373219 0.002828 0.002828 0.617923 19 H -0.000159 0.000255 0.005693 0.375346 -0.036501 0.000248 20 H 0.000008 -0.000040 0.005693 -0.036501 0.375346 0.000248 21 H 0.000022 0.000190 0.352795 0.002015 0.002015 -0.073488 22 O 0.000158 0.009465 0.264206 0.227042 -0.032034 -0.033606 23 O -0.000019 -0.000390 0.264206 -0.032034 0.227042 -0.033606 19 20 21 22 23 1 C 0.001584 0.002432 -0.000110 0.000846 0.002474 2 C 0.002432 0.001584 -0.000110 0.002474 0.000846 3 C -0.063395 0.003265 0.002673 -0.045181 -0.001098 4 C 0.003265 -0.063395 0.002673 -0.001099 -0.045181 5 H 0.000010 0.000333 0.000000 0.000003 -0.000051 6 H 0.000333 0.000010 0.000000 -0.000051 0.000003 7 H -0.004994 -0.000168 0.000073 0.000839 -0.000074 8 H -0.000168 -0.004994 0.000073 -0.000074 0.000839 9 C 0.000110 0.006121 -0.001132 0.000883 -0.001636 10 H -0.000040 0.000255 0.000190 -0.000390 0.009465 11 H 0.000008 -0.000159 0.000022 -0.000019 0.000158 12 C 0.006121 0.000110 -0.001132 -0.001636 0.000883 13 H -0.000159 0.000008 0.000022 0.000158 -0.000019 14 H 0.000255 -0.000040 0.000190 0.009465 -0.000390 15 C 0.005693 0.005693 0.352795 0.264206 0.264206 16 C 0.375346 -0.036501 0.002015 0.227042 -0.032034 17 C -0.036501 0.375346 0.002015 -0.032034 0.227042 18 H 0.000248 0.000248 -0.073488 -0.033606 -0.033606 19 H 0.615020 -0.006016 -0.000608 -0.042462 0.002697 20 H -0.006016 0.615020 -0.000608 0.002697 -0.042462 21 H -0.000608 -0.000608 0.701759 -0.053399 -0.053399 22 O -0.042462 0.002697 -0.053399 8.257479 -0.048500 23 O 0.002697 -0.042462 -0.053399 -0.048500 8.257479 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148798 4 C -0.148798 5 H 0.130733 6 H 0.130733 7 H 0.129800 8 H 0.129800 9 C -0.280858 10 H 0.150713 11 H 0.141594 12 C -0.280858 13 H 0.141594 14 H 0.150713 15 C 0.206327 16 C 0.126694 17 C 0.126694 18 H 0.143701 19 H 0.141221 20 H 0.141221 21 H 0.119487 22 O -0.507644 23 O -0.507643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018998 4 C -0.018998 9 C 0.011449 12 C 0.011449 15 C 0.469514 16 C 0.267915 17 C 0.267915 22 O -0.507644 23 O -0.507643 APT charges: 1 1 C -0.029105 2 C -0.029105 3 C 0.045598 4 C 0.045598 5 H 0.006838 6 H 0.006838 7 H -0.046242 8 H -0.046242 9 C 0.072401 10 H -0.023012 11 H -0.039032 12 C 0.072401 13 H -0.039032 14 H -0.023012 15 C 0.841461 16 C 0.439920 17 C 0.439920 18 H -0.076019 19 H -0.066562 20 H -0.066562 21 H -0.105724 22 O -0.690663 23 O -0.690663 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.022267 3 C -0.000644 4 C -0.000644 9 C 0.010357 12 C 0.010357 15 C 0.659718 16 C 0.373358 17 C 0.373358 22 O -0.690663 23 O -0.690663 Electronic spatial extent (au): = 1323.8371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3953 Y= 0.0000 Z= 0.1067 Tot= 1.3994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4590 YY= -66.6805 ZZ= -63.5027 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4217 YY= -1.7998 ZZ= 1.3781 XY= 0.0000 XZ= -2.2490 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0239 YYY= 0.0000 ZZZ= -2.8503 XYY= 8.7964 XXY= 0.0000 XXZ= 1.5930 XZZ= -5.9713 YZZ= 0.0000 YYZ= -2.2178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7094 YYYY= -446.1397 ZZZZ= -383.2048 XXXY= 0.0000 XXXZ= -18.3416 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7467 ZZZY= 0.0000 XXYY= -234.1644 XXZZ= -209.6008 YYZZ= -135.7995 XXYZ= 0.0000 YYXZ= -4.0962 ZZXY= 0.0000 N-N= 6.768656538883D+02 E-N=-2.518923561497D+03 KE= 4.960157567311D+02 Exact polarizability: 96.228 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.481 0.000 142.568 -10.746 0.000 114.202 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 --- -9.0923 -1.7641 -0.0005 0.0008 0.0008 6.7268 Low frequencies --- 109.2648 159.3968 236.6452 Diagonal vibrational polarizability: 12.1058079 3.4678533 9.8066680 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 -- 109.2629 159.3949 236.6445 Red. masses -- 5.2666 2.3094 4.1919 Frc consts -- 0.0370 0.0346 0.1383 IR Inten -- 0.0513 7.8257 4.4591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 5 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 10 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 13 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 19 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 20 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 21 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.4081 349.9541 366.8535 Red. masses -- 1.8142 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0721 1.3651 0.0511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 5 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 6 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 7 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 8 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 10 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 11 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 13 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 14 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 17 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 19 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 20 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 21 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 22 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2772 489.1093 584.4474 Red. masses -- 4.5426 4.1549 4.1199 Frc consts -- 0.4224 0.5856 0.8291 IR Inten -- 0.4110 1.9151 0.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 5 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 6 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 7 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 8 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 9 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 10 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 13 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 17 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 18 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 19 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 20 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 22 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 23 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 621.1134 638.8542 717.0247 Red. masses -- 3.7256 5.9224 1.5321 Frc consts -- 0.8468 1.4241 0.4641 IR Inten -- 0.3718 4.0464 37.2613 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 4 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 5 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 6 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 7 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 8 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 10 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 11 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 12 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 13 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 14 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 16 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 17 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 18 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 19 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 20 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 21 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 22 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 23 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 744.0056 793.4621 797.3696 Red. masses -- 9.8974 5.1448 3.9114 Frc consts -- 3.2279 1.9084 1.4652 IR Inten -- 0.2186 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 5 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 6 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 7 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 8 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 9 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 10 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 11 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 13 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 14 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 15 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 17 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 19 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 20 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 21 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7683 835.2492 870.3128 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0805 0.9760 IR Inten -- 7.4262 4.5299 7.1568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 2 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 4 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 5 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 6 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 7 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 8 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 9 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 10 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 11 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 12 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 13 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 14 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 16 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 17 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 18 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 20 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 22 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 23 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 952.4338 962.5413 964.1268 Red. masses -- 2.2586 2.4479 1.3996 Frc consts -- 1.2072 1.3362 0.7665 IR Inten -- 14.9426 0.2369 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 5 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 6 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 7 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 9 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 10 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 11 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 12 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 13 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 14 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 17 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 19 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 20 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 21 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5996 999.4954 1025.1751 Red. masses -- 2.7326 4.8960 4.5439 Frc consts -- 1.5703 2.8817 2.8137 IR Inten -- 37.0440 16.5637 10.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 5 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 6 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 7 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 8 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 9 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 11 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 12 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 14 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 17 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 18 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 19 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 20 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 21 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 22 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8108 1052.1427 1066.6948 Red. masses -- 2.4748 2.1470 3.1882 Frc consts -- 1.5464 1.4004 2.1373 IR Inten -- 8.0655 1.0812 11.8211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 2 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 3 6 0.08 0.05 -0.07 -0.01 0.05 0.16 0.10 0.00 0.02 4 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 5 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 6 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 7 1 0.04 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 8 1 0.04 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 9 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 10 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 11 1 0.01 0.36 0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 12 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 13 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 14 1 0.03 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 15 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 16 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 17 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 18 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 20 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 21 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 22 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 23 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5904 1117.5134 1138.2026 Red. masses -- 2.8448 2.7910 2.1680 Frc consts -- 2.0008 2.0536 1.6548 IR Inten -- 24.3533 12.6132 130.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 4 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 5 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 6 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 7 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 8 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 9 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 10 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 12 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 13 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 14 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 18 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.23 19 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 20 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 22 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 23 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0956 1169.3502 1191.2054 Red. masses -- 1.2980 1.0813 2.0018 Frc consts -- 1.0204 0.8711 1.6736 IR Inten -- 26.6005 8.3612 111.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 4 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 5 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 6 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 7 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 8 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 9 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 11 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 12 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 14 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 15 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 16 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 17 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 18 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.37 0.00 -0.62 19 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 20 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 21 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 22 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 23 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3891 1219.2391 1268.6901 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1058 0.9293 1.1212 IR Inten -- 3.3852 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 5 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 6 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 7 1 0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 -0.01 0.06 8 1 0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 10 1 -0.02 0.40 0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 11 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 0.04 0.39 0.10 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 13 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 14 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 15 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 19 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 20 1 0.06 -0.05 0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 21 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4467 1326.1239 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0156 0.5970 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 2 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 3 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 4 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 5 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 6 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 7 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 8 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 9 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 10 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 11 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 12 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 13 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 14 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 17 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 19 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 20 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2159 1348.1784 1372.8948 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 4 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 5 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 6 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 7 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 8 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 10 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 13 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 14 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 19 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 20 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 43 44 45 A A A Frequencies -- 1379.6254 1394.4760 1397.2907 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2776 0.2827 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 2 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 3 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 4 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 5 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 6 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 7 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 8 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 9 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 10 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 12 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 13 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 14 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 18 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 19 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 20 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 21 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 22 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 23 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5469 1458.1157 1523.1320 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7549 1.5991 1.4687 IR Inten -- 0.5758 9.2595 1.1210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 5 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 6 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 7 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 8 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 11 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 14 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 19 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 20 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9189 1590.6056 1688.6091 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4802 4.9365 1.0690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 9 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 10 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 11 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 12 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 13 1 -0.32 0.24 0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 14 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 15 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 20 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 21 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3597 3066.3932 3068.1571 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6071 5.8763 6.0784 IR Inten -- 101.8386 16.5094 90.1103 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 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 14 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 19 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 20 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4674 3076.0757 3087.0722 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7494 33.6811 75.0785 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 8 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 10 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 11 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 13 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 14 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 19 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 20 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8743 3099.6205 3100.3830 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2288 0.1992 5.4473 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 6 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 7 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 8 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 11 1 -0.05 0.02 -0.03 0.37 -0.17 0.26 0.09 -0.04 0.06 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 13 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 14 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 19 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 20 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0357 3183.2217 3205.5123 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4664 8.3750 31.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.198541528.160441667.71044 X 0.99994 0.00000 -0.01112 Y 0.00000 1.00000 0.00000 Z 0.01112 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01153 1.18099 1.08217 Zero-point vibrational energy 525832.5 (Joules/Mol) 125.67699 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.20 229.33 340.48 360.28 503.51 (Kelvin) 527.82 571.59 703.72 840.89 893.64 919.17 1031.64 1070.46 1141.61 1147.24 1198.17 1201.74 1252.18 1370.34 1384.88 1387.16 1420.93 1438.05 1475.00 1481.67 1513.80 1534.73 1571.99 1607.85 1637.62 1661.92 1682.43 1713.88 1738.60 1754.21 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.29 1984.97 2006.34 2010.39 2029.46 2097.90 2191.44 2217.04 2288.52 2429.53 4290.95 4411.85 4414.39 4422.03 4425.78 4441.60 4454.27 4459.66 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209268 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.790 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.607 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.557 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.850023D-77 -77.070569 -177.461543 Total V=0 0.112511D+16 15.051195 34.656656 Vib (Bot) 0.213018D-90 -90.671584 -208.779037 Vib (Bot) 1 0.187478D+01 0.272950 0.628491 Vib (Bot) 2 0.126857D+01 0.103314 0.237888 Vib (Bot) 3 0.829848D+00 -0.081002 -0.186513 Vib (Bot) 4 0.779264D+00 -0.108315 -0.249405 Vib (Bot) 5 0.527227D+00 -0.278003 -0.640125 Vib (Bot) 6 0.497335D+00 -0.303351 -0.698492 Vib (Bot) 7 0.449537D+00 -0.347234 -0.799537 Vib (Bot) 8 0.339259D+00 -0.469468 -1.080991 Vib (Bot) 9 0.259566D+00 -0.585752 -1.348743 Vib (V=0) 0.281955D+02 1.450180 3.339162 Vib (V=0) 1 0.244031D+01 0.387445 0.892124 Vib (V=0) 2 0.186355D+01 0.270341 0.622482 Vib (V=0) 3 0.146884D+01 0.166974 0.384472 Vib (V=0) 4 0.142588D+01 0.154083 0.354789 Vib (V=0) 5 0.122661D+01 0.088708 0.204258 Vib (V=0) 6 0.120522D+01 0.081068 0.186666 Vib (V=0) 7 0.117237D+01 0.069065 0.159029 Vib (V=0) 8 0.110423D+01 0.043060 0.099150 Vib (V=0) 9 0.106336D+01 0.026680 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067779 0.000045437 0.000039042 2 6 0.000067813 -0.000045344 0.000039111 3 6 -0.000069883 0.000033122 -0.000027266 4 6 -0.000069855 -0.000033197 -0.000027225 5 1 0.000000910 0.000009228 -0.000004517 6 1 0.000000913 -0.000009235 -0.000004505 7 1 -0.000000054 0.000013087 0.000003741 8 1 -0.000000048 -0.000013081 0.000003761 9 6 -0.000003897 -0.000059453 0.000021696 10 1 -0.000043489 0.000009059 -0.000010372 11 1 0.000010000 0.000010730 0.000020535 12 6 -0.000003931 0.000059483 0.000021600 13 1 0.000010007 -0.000010697 0.000020553 14 1 -0.000043484 -0.000009100 -0.000010354 15 6 0.000227828 0.000000210 0.000215813 16 6 0.000048714 -0.000086687 -0.000017911 17 6 0.000048660 0.000086684 -0.000018036 18 1 -0.000095541 -0.000000046 -0.000026642 19 1 0.000019432 0.000013414 0.000028237 20 1 0.000019442 -0.000013367 0.000028253 21 1 -0.000058841 -0.000000096 -0.000118648 22 8 -0.000066211 -0.000089238 -0.000088376 23 8 -0.000066262 0.000089084 -0.000088489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227828 RMS 0.000058132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111305 RMS 0.000024881 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 --- 0.00335 0.00346 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08247 0.08581 Eigenvalues --- 0.08625 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17420 0.18022 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26826 Eigenvalues --- 0.27086 0.29636 0.30008 0.31824 0.32070 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060408 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.07301 -0.00009 0.00000 -0.00039 -0.00039 2.07262 R18 2.08390 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69870 -0.00004 0.00000 -0.00017 -0.00017 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69870 -0.00004 0.00000 -0.00017 -0.00017 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A7 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A8 1.88610 -0.00002 0.00000 -0.00004 -0.00004 1.88606 A9 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89963 0.00004 0.00000 0.00032 0.00032 1.89995 A13 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A14 1.88610 -0.00002 0.00000 -0.00004 -0.00004 1.88606 A15 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89963 0.00004 0.00000 0.00032 0.00032 1.89995 A19 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A23 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A24 1.93619 0.00000 0.00000 0.00010 0.00010 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00010 0.00010 1.93630 A29 1.94433 0.00002 0.00000 0.00023 0.00023 1.94456 A30 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A31 1.90871 0.00006 0.00000 0.00087 0.00087 1.90958 A32 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A33 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A34 1.92850 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A35 1.92850 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A36 1.89057 0.00000 0.00000 -0.00029 -0.00029 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A39 1.98780 0.00001 0.00000 0.00046 0.00046 1.98826 A40 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A41 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A42 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A45 1.98780 0.00001 0.00000 0.00046 0.00046 1.98826 A46 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A47 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A48 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A49 1.90434 -0.00002 0.00000 -0.00033 -0.00033 1.90401 A50 1.90434 -0.00002 0.00000 -0.00033 -0.00033 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D3 -3.12610 0.00000 0.00000 -0.00019 -0.00019 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D6 -1.00823 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D7 1.02902 0.00002 0.00000 0.00026 0.00026 1.02928 D8 -0.02379 0.00000 0.00000 0.00032 0.00032 -0.02348 D9 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D10 -2.12769 0.00002 0.00000 0.00044 0.00044 -2.12724 D11 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D12 1.00823 0.00001 0.00000 0.00003 0.00003 1.00827 D13 -1.02902 -0.00002 0.00000 -0.00026 -0.00026 -1.02928 D14 0.02379 0.00000 0.00000 -0.00032 -0.00032 0.02348 D15 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D16 2.12769 -0.00002 0.00000 -0.00044 -0.00044 2.12724 D17 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D18 1.16426 0.00000 0.00000 0.00012 0.00012 1.16438 D19 -3.08728 -0.00001 0.00000 -0.00027 -0.00027 -3.08754 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D22 1.03276 0.00000 0.00000 -0.00019 -0.00019 1.03256 D23 1.05259 0.00001 0.00000 -0.00003 -0.00003 1.05257 D24 -3.11000 0.00001 0.00000 0.00012 0.00012 -3.10988 D25 -1.07835 -0.00001 0.00000 -0.00026 -0.00026 -1.07862 D26 0.97518 0.00000 0.00000 0.00016 0.00016 0.97534 D27 -1.17199 0.00001 0.00000 0.00032 0.00032 -1.17167 D28 3.01926 0.00002 0.00000 0.00033 0.00032 3.01959 D29 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D30 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D31 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12847 D32 -1.05300 0.00001 0.00000 0.00011 0.00011 -1.05289 D33 3.08301 0.00001 0.00000 0.00026 0.00026 3.08327 D34 0.99107 0.00002 0.00000 0.00027 0.00027 0.99135 D35 3.08728 0.00001 0.00000 0.00027 0.00027 3.08754 D36 -1.16426 0.00000 0.00000 -0.00012 -0.00012 -1.16438 D37 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D38 -1.03276 0.00000 0.00000 0.00019 0.00019 -1.03256 D39 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D40 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D41 1.07835 0.00001 0.00000 0.00026 0.00026 1.07862 D42 3.11000 -0.00001 0.00000 -0.00012 -0.00012 3.10988 D43 -1.05259 -0.00001 0.00000 0.00003 0.00003 -1.05257 D44 -0.97518 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D45 1.17199 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D46 -3.01926 -0.00002 0.00000 -0.00032 -0.00032 -3.01959 D47 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D48 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D49 1.12871 -0.00001 0.00000 -0.00025 -0.00025 1.12847 D50 1.05300 -0.00001 0.00000 -0.00011 -0.00011 1.05289 D51 -3.08301 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D52 -0.99107 -0.00002 0.00000 -0.00027 -0.00027 -0.99135 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09988 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D55 2.10574 0.00000 0.00000 0.00006 0.00006 2.10580 D56 -2.10574 0.00000 0.00000 -0.00006 -0.00006 -2.10580 D57 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09988 0.00001 0.00000 0.00011 0.00011 2.09998 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D62 -2.40292 0.00002 0.00000 -0.00212 -0.00212 -2.40505 D63 1.78163 -0.00004 0.00000 -0.00301 -0.00301 1.77862 D64 -0.33313 0.00000 0.00000 -0.00259 -0.00259 -0.33571 D65 2.40292 -0.00002 0.00000 0.00212 0.00212 2.40505 D66 -1.78162 0.00004 0.00000 0.00301 0.00301 -1.77862 D67 0.33313 0.00000 0.00000 0.00259 0.00259 0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12166 0.00000 0.00000 0.00016 0.00016 -2.12149 D70 2.14026 0.00001 0.00000 0.00046 0.00046 2.14072 D71 2.12166 0.00000 0.00000 -0.00016 -0.00016 2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02126 0.00001 0.00000 0.00029 0.00029 -2.02097 D74 -2.14026 -0.00001 0.00000 -0.00046 -0.00046 -2.14072 D75 2.02126 -0.00001 0.00000 -0.00029 -0.00029 2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89066 0.00001 0.00000 0.00148 0.00148 -1.88918 D78 0.19946 0.00000 0.00000 0.00155 0.00155 0.20101 D79 2.27772 0.00000 0.00000 0.00140 0.00140 2.27912 D80 1.89065 -0.00001 0.00000 -0.00148 -0.00148 1.88918 D81 -0.19946 0.00000 0.00000 -0.00155 -0.00155 -0.20101 D82 -2.27772 0.00000 0.00000 -0.00140 -0.00140 -2.27912 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 10 minutes 35.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 15:56:19 2017.