Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2200. 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 19-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 2 Endo\exo produ ct minimum b3lyp try 1.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 2.02146 0.67081 -0.65904 C 2.02141 -0.67125 -0.65869 C 0.79294 -1.30242 -0.02936 C 0.79306 1.30239 -0.03 H 2.802 1.30792 -1.04285 H 2.80195 -1.30863 -1.04209 H 0.81824 -2.4092 -0.04025 H 0.81847 2.40916 -0.04141 C -2.29467 0.00005 0.3365 C -0.4177 0.77858 -0.851 C -0.41771 -0.77889 -0.85073 H -3.34969 0.00012 0.02722 H -0.45605 1.23069 -1.86043 H -0.45581 -1.23139 -1.86001 H -2.11906 0.00005 1.42151 O -1.67524 1.15777 -0.25125 O -1.67547 -1.15778 -0.25128 C 0.69356 -0.77175 1.42442 H -0.22508 -1.16639 1.8944 H 1.54028 -1.1588 2.01703 C 0.69356 0.77241 1.42404 H 1.54021 1.15976 2.01655 H -0.22515 1.1673 1.89371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 estimate D2E/DX2 ! ! R2 R(1,4) 1.5177 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(3,11) 1.5538 estimate D2E/DX2 ! ! R8 R(3,18) 1.5508 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,10) 1.5538 estimate D2E/DX2 ! ! R11 R(4,21) 1.5508 estimate D2E/DX2 ! ! R12 R(9,12) 1.0994 estimate D2E/DX2 ! ! R13 R(9,15) 1.0991 estimate D2E/DX2 ! ! R14 R(9,16) 1.4386 estimate D2E/DX2 ! ! R15 R(9,17) 1.4386 estimate D2E/DX2 ! ! R16 R(10,11) 1.5575 estimate D2E/DX2 ! ! R17 R(10,13) 1.1067 estimate D2E/DX2 ! ! R18 R(10,16) 1.4439 estimate D2E/DX2 ! ! R19 R(11,14) 1.1067 estimate D2E/DX2 ! ! R20 R(11,17) 1.4439 estimate D2E/DX2 ! ! R21 R(18,19) 1.1048 estimate D2E/DX2 ! ! R22 R(18,20) 1.1036 estimate D2E/DX2 ! ! R23 R(18,21) 1.5442 estimate D2E/DX2 ! ! R24 R(21,22) 1.1036 estimate D2E/DX2 ! ! R25 R(21,23) 1.1048 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.582 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2305 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.181 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5819 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2309 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1806 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.1508 estimate D2E/DX2 ! ! A8 A(2,3,11) 105.7437 estimate D2E/DX2 ! ! A9 A(2,3,18) 107.3536 estimate D2E/DX2 ! ! A10 A(7,3,11) 110.4525 estimate D2E/DX2 ! ! A11 A(7,3,18) 110.6574 estimate D2E/DX2 ! ! A12 A(11,3,18) 109.2878 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1507 estimate D2E/DX2 ! ! A14 A(1,4,10) 105.7469 estimate D2E/DX2 ! ! A15 A(1,4,21) 107.3564 estimate D2E/DX2 ! ! A16 A(8,4,10) 110.4533 estimate D2E/DX2 ! ! A17 A(8,4,21) 110.6569 estimate D2E/DX2 ! ! A18 A(10,4,21) 109.2813 estimate D2E/DX2 ! ! A19 A(12,9,15) 115.5327 estimate D2E/DX2 ! ! A20 A(12,9,16) 107.3504 estimate D2E/DX2 ! ! A21 A(12,9,17) 107.3471 estimate D2E/DX2 ! ! A22 A(15,9,16) 109.543 estimate D2E/DX2 ! ! A23 A(15,9,17) 109.5463 estimate D2E/DX2 ! ! A24 A(16,9,17) 107.1846 estimate D2E/DX2 ! ! A25 A(4,10,11) 109.6955 estimate D2E/DX2 ! ! A26 A(4,10,13) 111.7908 estimate D2E/DX2 ! ! A27 A(4,10,16) 111.7547 estimate D2E/DX2 ! ! A28 A(11,10,13) 114.1215 estimate D2E/DX2 ! ! A29 A(11,10,16) 105.2206 estimate D2E/DX2 ! ! A30 A(13,10,16) 103.9688 estimate D2E/DX2 ! ! A31 A(3,11,10) 109.6955 estimate D2E/DX2 ! ! A32 A(3,11,14) 111.7852 estimate D2E/DX2 ! ! A33 A(3,11,17) 111.7663 estimate D2E/DX2 ! ! A34 A(10,11,14) 114.1232 estimate D2E/DX2 ! ! A35 A(10,11,17) 105.2177 estimate D2E/DX2 ! ! A36 A(14,11,17) 103.9646 estimate D2E/DX2 ! ! A37 A(9,16,10) 109.4732 estimate D2E/DX2 ! ! A38 A(9,17,11) 109.4736 estimate D2E/DX2 ! ! A39 A(3,18,19) 109.2592 estimate D2E/DX2 ! ! A40 A(3,18,20) 109.5243 estimate D2E/DX2 ! ! A41 A(3,18,21) 109.9966 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.5139 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.936 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.5394 estimate D2E/DX2 ! ! A45 A(4,21,18) 109.9973 estimate D2E/DX2 ! ! A46 A(4,21,22) 109.5255 estimate D2E/DX2 ! ! A47 A(4,21,23) 109.2564 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.5396 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.9363 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.5143 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0027 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.0476 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.0551 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0048 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.9056 estimate D2E/DX2 ! ! D6 D(2,1,4,10) -59.0679 estimate D2E/DX2 ! ! D7 D(2,1,4,21) 57.5205 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.7811 estimate D2E/DX2 ! ! D9 D(5,1,4,10) 121.8076 estimate D2E/DX2 ! ! D10 D(5,1,4,21) -121.604 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.9105 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 59.0663 estimate D2E/DX2 ! ! D13 D(1,2,3,18) -57.5267 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.7879 estimate D2E/DX2 ! ! D15 D(6,2,3,11) -121.8112 estimate D2E/DX2 ! ! D16 D(6,2,3,18) 121.5959 estimate D2E/DX2 ! ! D17 D(2,3,11,10) -55.9502 estimate D2E/DX2 ! ! D18 D(2,3,11,14) 71.6792 estimate D2E/DX2 ! ! D19 D(2,3,11,17) -172.2541 estimate D2E/DX2 ! ! D20 D(7,3,11,10) -178.7083 estimate D2E/DX2 ! ! D21 D(7,3,11,14) -51.0789 estimate D2E/DX2 ! ! D22 D(7,3,11,17) 64.9878 estimate D2E/DX2 ! ! D23 D(18,3,11,10) 59.3258 estimate D2E/DX2 ! ! D24 D(18,3,11,14) -173.0449 estimate D2E/DX2 ! ! D25 D(18,3,11,17) -56.9781 estimate D2E/DX2 ! ! D26 D(2,3,18,19) 176.7282 estimate D2E/DX2 ! ! D27 D(2,3,18,20) -66.9532 estimate D2E/DX2 ! ! D28 D(2,3,18,21) 54.7269 estimate D2E/DX2 ! ! D29 D(7,3,18,19) -59.353 estimate D2E/DX2 ! ! D30 D(7,3,18,20) 56.9657 estimate D2E/DX2 ! ! D31 D(7,3,18,21) 178.6458 estimate D2E/DX2 ! ! D32 D(11,3,18,19) 62.4896 estimate D2E/DX2 ! ! D33 D(11,3,18,20) 178.8083 estimate D2E/DX2 ! ! D34 D(11,3,18,21) -59.5116 estimate D2E/DX2 ! ! D35 D(1,4,10,11) 55.9392 estimate D2E/DX2 ! ! D36 D(1,4,10,13) -71.6921 estimate D2E/DX2 ! ! D37 D(1,4,10,16) 172.2397 estimate D2E/DX2 ! ! D38 D(8,4,10,11) 178.6997 estimate D2E/DX2 ! ! D39 D(8,4,10,13) 51.0684 estimate D2E/DX2 ! ! D40 D(8,4,10,16) -64.9998 estimate D2E/DX2 ! ! D41 D(21,4,10,11) -59.3386 estimate D2E/DX2 ! ! D42 D(21,4,10,13) 173.0301 estimate D2E/DX2 ! ! D43 D(21,4,10,16) 56.9619 estimate D2E/DX2 ! ! D44 D(1,4,21,18) -54.7195 estimate D2E/DX2 ! ! D45 D(1,4,21,22) 66.9621 estimate D2E/DX2 ! ! D46 D(1,4,21,23) -176.7197 estimate D2E/DX2 ! ! D47 D(8,4,21,18) -178.6399 estimate D2E/DX2 ! ! D48 D(8,4,21,22) -56.9582 estimate D2E/DX2 ! ! D49 D(8,4,21,23) 59.3599 estimate D2E/DX2 ! ! D50 D(10,4,21,18) 59.5211 estimate D2E/DX2 ! ! D51 D(10,4,21,22) -178.7973 estimate D2E/DX2 ! ! D52 D(10,4,21,23) -62.4791 estimate D2E/DX2 ! ! D53 D(12,9,16,10) -133.5047 estimate D2E/DX2 ! ! D54 D(15,9,16,10) 100.3327 estimate D2E/DX2 ! ! D55 D(17,9,16,10) -18.4432 estimate D2E/DX2 ! ! D56 D(12,9,17,11) 133.5211 estimate D2E/DX2 ! ! D57 D(15,9,17,11) -100.3163 estimate D2E/DX2 ! ! D58 D(16,9,17,11) 18.4575 estimate D2E/DX2 ! ! D59 D(4,10,11,3) 0.0082 estimate D2E/DX2 ! ! D60 D(4,10,11,14) -126.3056 estimate D2E/DX2 ! ! D61 D(4,10,11,17) 120.3762 estimate D2E/DX2 ! ! D62 D(13,10,11,3) 126.3281 estimate D2E/DX2 ! ! D63 D(13,10,11,14) 0.0144 estimate D2E/DX2 ! ! D64 D(13,10,11,17) -113.3039 estimate D2E/DX2 ! ! D65 D(16,10,11,3) -120.3477 estimate D2E/DX2 ! ! D66 D(16,10,11,14) 113.3385 estimate D2E/DX2 ! ! D67 D(16,10,11,17) 0.0203 estimate D2E/DX2 ! ! D68 D(4,10,16,9) -107.7798 estimate D2E/DX2 ! ! D69 D(11,10,16,9) 11.2085 estimate D2E/DX2 ! ! D70 D(13,10,16,9) 131.4812 estimate D2E/DX2 ! ! D71 D(3,11,17,9) 107.7505 estimate D2E/DX2 ! ! D72 D(10,11,17,9) -11.2422 estimate D2E/DX2 ! ! D73 D(14,11,17,9) -131.5136 estimate D2E/DX2 ! ! D74 D(3,18,21,4) -0.0046 estimate D2E/DX2 ! ! D75 D(3,18,21,22) -121.08 estimate D2E/DX2 ! ! D76 D(3,18,21,23) 120.9925 estimate D2E/DX2 ! ! D77 D(19,18,21,4) -121.0046 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 117.9201 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -0.0074 estimate D2E/DX2 ! ! D80 D(20,18,21,4) 121.0687 estimate D2E/DX2 ! ! D81 D(20,18,21,22) -0.0067 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -117.9342 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 2.021455 0.670808 -0.659044 2 6 0 2.021412 -0.671252 -0.658687 3 6 0 0.792935 -1.302423 -0.029358 4 6 0 0.793059 1.302388 -0.029999 5 1 0 2.802002 1.307924 -1.042850 6 1 0 2.801947 -1.308629 -1.042087 7 1 0 0.818235 -2.409203 -0.040252 8 1 0 0.818471 2.409159 -0.041408 9 6 0 -2.294673 0.000046 0.336501 10 6 0 -0.417701 0.778578 -0.851002 11 6 0 -0.417710 -0.778888 -0.850726 12 1 0 -3.349693 0.000116 0.027218 13 1 0 -0.456052 1.230685 -1.860434 14 1 0 -0.455813 -1.231390 -1.860009 15 1 0 -2.119057 0.000049 1.421510 16 8 0 -1.675242 1.157773 -0.251245 17 8 0 -1.675467 -1.157781 -0.251280 18 6 0 0.693557 -0.771749 1.424417 19 1 0 -0.225081 -1.166394 1.894396 20 1 0 1.540276 -1.158804 2.017030 21 6 0 0.693561 0.772409 1.424036 22 1 0 1.540206 1.159755 2.016552 23 1 0 -0.225145 1.167299 1.893706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342060 0.000000 3 C 2.408196 1.517757 0.000000 4 C 1.517744 2.408185 2.604811 0.000000 5 H 1.078182 2.161953 3.446364 2.249833 0.000000 6 H 2.161958 1.078184 2.249842 3.446355 2.616553 7 H 3.364091 2.202401 1.107123 3.711691 4.331001 8 H 2.202387 3.364080 3.711689 1.107121 2.479919 9 C 4.479955 4.479914 3.370994 3.371128 5.439600 10 C 2.449070 2.843987 2.543876 1.553822 3.268562 11 C 2.843921 2.449037 1.553833 2.543868 3.841646 12 H 5.456190 5.456186 4.342945 4.342992 6.379558 13 H 2.809776 3.346549 3.365924 2.217186 3.359959 14 H 3.346271 2.809550 2.217138 3.365806 4.210608 15 H 4.682143 4.682024 3.504447 3.504766 5.656892 16 O 3.750867 4.144465 3.491947 2.482413 4.549164 17 O 4.144544 3.750947 2.482575 3.492137 5.172428 18 C 2.860960 2.472371 1.550791 2.535206 3.854606 19 H 3.865526 3.436587 2.180754 3.291624 4.890081 20 H 3.277253 2.762003 2.183311 3.287267 4.127901 21 C 2.472417 2.860958 2.535184 1.550805 3.289046 22 H 2.762152 3.277354 3.287321 2.183333 3.312706 23 H 3.436604 3.865488 3.291533 2.180741 4.219805 6 7 8 9 10 6 H 0.000000 7 H 2.479929 0.000000 8 H 4.330991 4.818362 0.000000 9 C 5.439547 3.954317 3.954530 0.000000 10 C 3.841755 3.513802 2.200536 2.353572 0.000000 11 C 3.268553 2.200535 3.513799 2.353558 1.557466 12 H 6.379569 4.814664 4.814747 1.099419 3.158140 13 H 4.210981 4.264464 2.514372 3.117936 1.106718 14 H 3.359756 2.514350 4.264353 3.118092 2.249337 15 H 5.656698 4.070495 4.070996 1.099129 2.943642 16 O 5.172407 4.357208 2.797964 1.438566 1.443921 17 O 4.549216 2.798060 4.357388 1.438564 2.385609 18 C 3.288950 2.200467 3.504629 3.272422 2.969165 19 H 4.219723 2.525063 4.197728 2.840921 3.370049 20 H 3.312470 2.513414 4.181929 4.344415 3.976522 21 C 3.854578 3.504617 2.200472 3.272433 2.531944 22 H 4.127976 4.182003 2.513386 4.344398 3.493073 23 H 4.890029 4.197642 2.525078 2.840830 2.778777 11 12 13 14 15 11 C 0.000000 12 H 3.158189 0.000000 13 H 2.249303 3.667518 0.000000 14 H 1.106735 3.667802 2.462075 0.000000 15 H 2.943532 1.859708 3.879589 3.879586 0.000000 16 O 2.385670 2.054628 2.020205 3.127815 2.082164 17 O 1.443900 2.054585 3.127478 2.020144 2.082203 18 C 2.532043 4.346931 4.015170 3.509954 2.916587 19 H 2.779022 3.822342 4.460727 3.762050 2.274061 20 H 3.493146 5.405020 4.972898 4.361315 3.884366 21 C 2.969173 4.346889 3.509896 4.015124 2.916739 22 H 3.976563 5.404935 4.361318 4.972866 3.884482 23 H 3.369960 3.822158 3.761769 4.460638 2.274279 16 17 18 19 20 16 O 0.000000 17 O 2.315554 0.000000 18 C 3.484553 2.927329 0.000000 19 H 3.479726 2.589907 1.104772 0.000000 20 H 4.566307 3.935255 1.103601 1.769628 0.000000 21 C 2.926824 3.484912 1.544158 2.196383 2.190468 22 H 3.934719 4.566682 2.190467 2.922692 2.318559 23 H 2.589148 3.479999 2.196395 2.333693 2.922786 21 22 23 21 C 0.000000 22 H 1.103594 0.000000 23 H 1.104784 1.769636 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 -2.021455 -0.670808 -0.659044 2 6 0 -2.021412 0.671252 -0.658687 3 6 0 -0.792935 1.302423 -0.029358 4 6 0 -0.793059 -1.302388 -0.029999 5 1 0 -2.802002 -1.307924 -1.042850 6 1 0 -2.801947 1.308629 -1.042087 7 1 0 -0.818235 2.409203 -0.040252 8 1 0 -0.818471 -2.409159 -0.041408 9 6 0 2.294673 -0.000046 0.336501 10 6 0 0.417701 -0.778578 -0.851002 11 6 0 0.417710 0.778888 -0.850726 12 1 0 3.349693 -0.000116 0.027218 13 1 0 0.456052 -1.230685 -1.860434 14 1 0 0.455813 1.231390 -1.860009 15 1 0 2.119057 -0.000049 1.421510 16 8 0 1.675242 -1.157773 -0.251245 17 8 0 1.675467 1.157781 -0.251280 18 6 0 -0.693557 0.771749 1.424417 19 1 0 0.225081 1.166394 1.894396 20 1 0 -1.540276 1.158804 2.017030 21 6 0 -0.693561 -0.772409 1.424036 22 1 0 -1.540206 -1.159755 2.016552 23 1 0 0.225145 -1.167299 1.893706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948937 1.1848357 1.0821036 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 675.1255106877 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= 7.04D-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) = -500.580171819 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 -- -19.14763 -19.14762 -10.27741 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06637 -0.98002 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74031 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50801 -0.49502 -0.47924 Alpha occ. eigenvalues -- -0.44839 -0.43075 -0.42883 -0.40656 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35266 -0.32931 Alpha occ. eigenvalues -- -0.32197 -0.30264 -0.30193 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07742 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13834 0.14129 0.15495 0.17105 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22473 0.22575 0.24147 0.24395 Alpha virt. eigenvalues -- 0.25303 0.27973 0.31419 0.34448 0.39518 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49998 0.51477 0.53133 Alpha virt. eigenvalues -- 0.54809 0.55665 0.56261 0.59279 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62279 0.63955 0.64067 0.66154 Alpha virt. eigenvalues -- 0.67636 0.67879 0.71029 0.71286 0.76817 Alpha virt. eigenvalues -- 0.79115 0.80530 0.80978 0.82926 0.83010 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85293 0.85982 0.86571 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94216 0.96162 1.03117 1.03663 Alpha virt. eigenvalues -- 1.07408 1.10334 1.11334 1.16166 1.17368 Alpha virt. eigenvalues -- 1.20414 1.22194 1.25954 1.30556 1.33183 Alpha virt. eigenvalues -- 1.37712 1.39370 1.48999 1.49427 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58960 1.63594 1.64064 1.67747 Alpha virt. eigenvalues -- 1.69804 1.71822 1.73113 1.76141 1.77602 Alpha virt. eigenvalues -- 1.79276 1.82328 1.82691 1.86575 1.89710 Alpha virt. eigenvalues -- 1.92380 1.93219 1.96644 1.99088 2.00896 Alpha virt. eigenvalues -- 2.02534 2.04852 2.05060 2.07261 2.10156 Alpha virt. eigenvalues -- 2.11852 2.12467 2.18815 2.19877 2.20258 Alpha virt. eigenvalues -- 2.23601 2.25154 2.30640 2.35094 2.37156 Alpha virt. eigenvalues -- 2.38492 2.40627 2.42822 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47302 2.53449 2.57486 2.60870 2.66161 Alpha virt. eigenvalues -- 2.66687 2.69708 2.69728 2.73103 2.77425 Alpha virt. eigenvalues -- 2.78655 2.82343 2.87190 2.89516 2.91321 Alpha virt. eigenvalues -- 2.99831 3.15205 3.99732 4.17095 4.18437 Alpha virt. eigenvalues -- 4.26438 4.28150 4.41675 4.42829 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70937 5.02846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983974 0.652723 -0.049411 0.343036 0.367384 -0.047086 2 C 0.652723 4.984028 0.343001 -0.049411 -0.047089 0.367384 3 C -0.049411 0.343001 5.068175 0.008548 0.005331 -0.044062 4 C 0.343036 -0.049411 0.008548 5.068110 -0.044063 0.005331 5 H 0.367384 -0.047089 0.005331 -0.044063 0.592858 -0.006087 6 H -0.047086 0.367384 -0.044062 0.005331 -0.006087 0.592855 7 H 0.006464 -0.033895 0.369549 -0.000038 -0.000115 -0.006159 8 H -0.033897 0.006465 -0.000038 0.369551 -0.006158 -0.000115 9 C -0.000137 -0.000136 0.000731 0.000737 0.000001 0.000001 10 C -0.036263 -0.016827 -0.046603 0.344458 0.002530 -0.000007 11 C -0.016828 -0.036257 0.344446 -0.046598 -0.000007 0.002530 12 H 0.000015 0.000015 -0.000398 -0.000398 0.000000 0.000000 13 H 0.001914 0.001162 0.003153 -0.057164 0.000256 0.000006 14 H 0.001161 0.001915 -0.057175 0.003152 0.000006 0.000256 15 H -0.000114 -0.000114 0.002592 0.002591 0.000001 0.000001 16 O 0.002648 0.000857 -0.001104 -0.046738 -0.000059 0.000003 17 O 0.000857 0.002647 -0.046720 -0.001099 0.000003 -0.000059 18 C -0.034155 -0.027300 0.345117 -0.039866 -0.000178 0.003722 19 H 0.000926 0.005232 -0.033153 0.001513 0.000021 -0.000204 20 H 0.002035 -0.004727 -0.030135 0.001718 -0.000009 0.000542 21 C -0.027297 -0.034159 -0.039861 0.345123 0.003722 -0.000178 22 H -0.004722 0.002035 0.001719 -0.030137 0.000541 -0.000009 23 H 0.005231 0.000926 0.001512 -0.033153 -0.000204 0.000021 7 8 9 10 11 12 1 C 0.006464 -0.033897 -0.000137 -0.036263 -0.016828 0.000015 2 C -0.033895 0.006465 -0.000136 -0.016827 -0.036257 0.000015 3 C 0.369549 -0.000038 0.000731 -0.046603 0.344446 -0.000398 4 C -0.000038 0.369551 0.000737 0.344458 -0.046598 -0.000398 5 H -0.000115 -0.006158 0.000001 0.002530 -0.000007 0.000000 6 H -0.006159 -0.000115 0.000001 -0.000007 0.002530 0.000000 7 H 0.608501 0.000001 -0.000360 0.005106 -0.035574 -0.000002 8 H 0.000001 0.608500 -0.000360 -0.035570 0.005106 -0.000002 9 C -0.000360 -0.000360 4.660954 -0.053670 -0.053665 0.371793 10 C 0.005106 -0.035570 -0.053670 4.901074 0.326146 0.002735 11 C -0.035574 0.005106 -0.053665 0.326146 4.901022 0.002739 12 H -0.000002 -0.000002 0.371793 0.002735 0.002739 0.604616 13 H -0.000130 -0.004831 0.005780 0.374886 -0.034087 0.000197 14 H -0.004829 -0.000130 0.005782 -0.034079 0.374892 0.000197 15 H 0.000075 0.000075 0.347660 0.002404 0.002396 -0.062523 16 O -0.000068 0.000922 0.254726 0.219213 -0.031236 -0.034351 17 O 0.000923 -0.000068 0.254742 -0.031246 0.219223 -0.034355 18 C -0.040281 0.005116 0.000534 -0.024025 -0.025008 0.000144 19 H -0.001191 -0.000133 -0.000876 0.002702 -0.010008 0.000142 20 H -0.002429 -0.000147 0.000028 0.000180 0.004388 -0.000002 21 C 0.005116 -0.040279 0.000531 -0.025016 -0.024027 0.000144 22 H -0.000147 -0.002429 0.000028 0.004389 0.000180 -0.000002 23 H -0.000133 -0.001190 -0.000878 -0.010016 0.002704 0.000142 13 14 15 16 17 18 1 C 0.001914 0.001161 -0.000114 0.002648 0.000857 -0.034155 2 C 0.001162 0.001915 -0.000114 0.000857 0.002647 -0.027300 3 C 0.003153 -0.057175 0.002592 -0.001104 -0.046720 0.345117 4 C -0.057164 0.003152 0.002591 -0.046738 -0.001099 -0.039866 5 H 0.000256 0.000006 0.000001 -0.000059 0.000003 -0.000178 6 H 0.000006 0.000256 0.000001 0.000003 -0.000059 0.003722 7 H -0.000130 -0.004829 0.000075 -0.000068 0.000923 -0.040281 8 H -0.004831 -0.000130 0.000075 0.000922 -0.000068 0.005116 9 C 0.005780 0.005782 0.347660 0.254726 0.254742 0.000534 10 C 0.374886 -0.034079 0.002404 0.219213 -0.031246 -0.024025 11 C -0.034087 0.374892 0.002396 -0.031236 0.219223 -0.025008 12 H 0.000197 0.000197 -0.062523 -0.034351 -0.034355 0.000144 13 H 0.607806 -0.005354 -0.000562 -0.044308 0.002535 0.000035 14 H -0.005354 0.607802 -0.000562 0.002535 -0.044312 0.005562 15 H -0.000562 -0.000562 0.684264 -0.052603 -0.052590 -0.001000 16 O -0.044308 0.002535 -0.052603 8.286444 -0.046036 0.000942 17 O 0.002535 -0.044312 -0.052590 -0.046036 8.286402 -0.002137 18 C 0.000035 0.005562 -0.001000 0.000942 -0.002137 5.092594 19 H -0.000033 0.000240 0.000134 -0.000407 0.010283 0.360272 20 H 0.000008 -0.000132 0.000003 -0.000019 0.000184 0.368145 21 C 0.005562 0.000035 -0.000998 -0.002149 0.000940 0.356053 22 H -0.000132 0.000008 0.000003 0.000185 -0.000018 -0.031222 23 H 0.000240 -0.000033 0.000132 0.010300 -0.000406 -0.034266 19 20 21 22 23 1 C 0.000926 0.002035 -0.027297 -0.004722 0.005231 2 C 0.005232 -0.004727 -0.034159 0.002035 0.000926 3 C -0.033153 -0.030135 -0.039861 0.001719 0.001512 4 C 0.001513 0.001718 0.345123 -0.030137 -0.033153 5 H 0.000021 -0.000009 0.003722 0.000541 -0.000204 6 H -0.000204 0.000542 -0.000178 -0.000009 0.000021 7 H -0.001191 -0.002429 0.005116 -0.000147 -0.000133 8 H -0.000133 -0.000147 -0.040279 -0.002429 -0.001190 9 C -0.000876 0.000028 0.000531 0.000028 -0.000878 10 C 0.002702 0.000180 -0.025016 0.004389 -0.010016 11 C -0.010008 0.004388 -0.024027 0.000180 0.002704 12 H 0.000142 -0.000002 0.000144 -0.000002 0.000142 13 H -0.000033 0.000008 0.005562 -0.000132 0.000240 14 H 0.000240 -0.000132 0.000035 0.000008 -0.000033 15 H 0.000134 0.000003 -0.000998 0.000003 0.000132 16 O -0.000407 -0.000019 -0.002149 0.000185 0.010300 17 O 0.010283 0.000184 0.000940 -0.000018 -0.000406 18 C 0.360272 0.368145 0.356053 -0.031222 -0.034266 19 H 0.592692 -0.035498 -0.034270 0.004334 -0.010886 20 H -0.035498 0.593572 -0.031222 -0.011334 0.004334 21 C -0.034270 -0.031222 5.092620 0.368141 0.360270 22 H 0.004334 -0.011334 0.368141 0.593576 -0.035494 23 H -0.010886 0.004334 0.360270 -0.035494 0.592661 Mulliken charges: 1 1 C -0.118459 2 C -0.118475 3 C -0.145215 4 C -0.145205 5 H 0.131316 6 H 0.131316 7 H 0.129616 8 H 0.129616 9 C 0.206057 10 C 0.127501 11 C 0.127523 12 H 0.149154 13 H 0.143063 14 H 0.143064 15 H 0.128738 16 O -0.519698 17 O -0.519693 18 C -0.278798 19 H 0.148169 20 H 0.140515 21 C -0.278800 22 H 0.140510 23 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012857 2 C 0.012841 3 C -0.015599 4 C -0.015589 9 C 0.483948 10 C 0.270563 11 C 0.270586 16 O -0.519698 17 O -0.519693 18 C 0.009886 21 C 0.009898 Electronic spatial extent (au): = 1324.7001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3630 Y= 0.0001 Z= 0.1175 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5430 YY= -66.7324 ZZ= -63.3255 XY= -0.0008 XZ= 2.0277 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= -1.8655 ZZ= 1.5415 XY= -0.0008 XZ= 2.0277 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2880 YYY= 0.0023 ZZZ= -2.7000 XYY= -9.5743 XXY= -0.0022 XXZ= 1.7895 XZZ= 6.5560 YZZ= -0.0013 YYZ= -2.7133 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8358 YYYY= -450.9237 ZZZZ= -383.4899 XXXY= -0.0096 XXXZ= 15.5648 YYYX= -0.0021 YYYZ= 0.0005 ZZZX= -8.5398 ZZZY= 0.0025 XXYY= -233.9910 XXZZ= -209.4166 YYZZ= -136.5643 XXYZ= 0.0029 YYXZ= 4.0885 ZZXY= 0.0031 N-N= 6.751255106877D+02 E-N=-2.515415418517D+03 KE= 4.958029682581D+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 -0.004564008 -0.001294210 0.002525544 2 6 -0.004566991 0.001291242 0.002524406 3 6 0.002709027 -0.001785982 -0.004832465 4 6 0.002706289 0.001782306 -0.004831709 5 1 0.006956507 -0.000395499 -0.003524654 6 1 0.006953830 0.000393731 -0.003529086 7 1 -0.000202812 0.008641370 -0.001005371 8 1 -0.000204678 -0.008641378 -0.001000855 9 6 0.018834087 -0.000003662 -0.023543243 10 6 -0.012794808 0.007482814 0.002908776 11 6 -0.012799575 -0.007477223 0.002892423 12 1 0.001359769 0.000000747 0.009518802 13 1 0.006816743 -0.006237562 0.006204358 14 1 0.006816043 0.006248706 0.006211880 15 1 -0.007517486 -0.000000530 -0.000024552 16 8 -0.003148590 -0.013107098 0.004383509 17 8 -0.003142787 0.013097894 0.004404026 18 6 -0.003387203 -0.007557188 0.007561257 19 1 0.005270281 0.001212174 -0.002938663 20 1 -0.003993652 0.000770741 -0.004261414 21 6 -0.003390686 0.007568721 0.007558757 22 1 -0.003988890 -0.000772436 -0.004260326 23 1 0.005279590 -0.001217678 -0.002941398 ------------------------------------------------------------------- Cartesian Forces: Max 0.023543243 RMS 0.006549442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013089558 RMS 0.003038020 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 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09517 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12058 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23749 0.24145 Eigenvalues --- 0.25430 0.25781 0.27140 0.27707 0.27807 Eigenvalues --- 0.29934 0.32907 0.32907 0.32948 0.32950 Eigenvalues --- 0.33159 0.33160 0.33287 0.33288 0.33746 Eigenvalues --- 0.33779 0.36126 0.36215 0.36215 0.36261 Eigenvalues --- 0.39137 0.39355 0.50940 RFO step: Lambda=-7.82864794D-03 EMin= 3.62533492D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388661 RMS(Int)= 0.00060915 Iteration 2 RMS(Cart)= 0.00054998 RMS(Int)= 0.00029782 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53613 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R2 2.86812 0.00117 0.00000 0.00194 0.00189 2.87001 R3 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R4 2.86815 0.00117 0.00000 0.00192 0.00187 2.87002 R5 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R6 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R7 2.93632 -0.00195 0.00000 -0.00708 -0.00697 2.92935 R8 2.93057 -0.00019 0.00000 0.00110 0.00102 2.93159 R9 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R10 2.93630 -0.00194 0.00000 -0.00705 -0.00693 2.92936 R11 2.93060 -0.00020 0.00000 0.00108 0.00100 2.93160 R12 2.07760 -0.00398 0.00000 -0.01153 -0.01153 2.06607 R13 2.07705 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R14 2.71850 -0.01308 0.00000 -0.03317 -0.03303 2.68546 R15 2.71849 -0.01309 0.00000 -0.03318 -0.03304 2.68545 R16 2.94318 -0.00463 0.00000 -0.01542 -0.01524 2.92794 R17 2.09139 -0.00844 0.00000 -0.02503 -0.02503 2.06637 R18 2.72861 -0.00487 0.00000 -0.01193 -0.01198 2.71664 R19 2.09143 -0.00845 0.00000 -0.02506 -0.02506 2.06636 R20 2.72858 -0.00487 0.00000 -0.01192 -0.01197 2.71661 R21 2.08772 -0.00606 0.00000 -0.01787 -0.01787 2.06985 R22 2.08550 -0.00562 0.00000 -0.01651 -0.01651 2.06900 R23 2.91804 0.00362 0.00000 0.01762 0.01738 2.93542 R24 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R25 2.08774 -0.00607 0.00000 -0.01790 -0.01790 2.06984 A1 1.99983 -0.00018 0.00000 -0.00584 -0.00589 1.99394 A2 2.20314 -0.00492 0.00000 -0.02695 -0.02693 2.17621 A3 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A4 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A5 2.20314 -0.00492 0.00000 -0.02695 -0.02692 2.17622 A6 2.08009 0.00510 0.00000 0.03286 0.03288 2.11298 A7 1.97485 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A8 1.84558 0.00090 0.00000 0.01517 0.01519 1.86077 A9 1.87367 0.00151 0.00000 0.01262 0.01265 1.88632 A10 1.92776 -0.00021 0.00000 -0.01003 -0.01007 1.91769 A11 1.93134 -0.00012 0.00000 0.00325 0.00314 1.93447 A12 1.90743 -0.00101 0.00000 -0.00726 -0.00729 1.90015 A13 1.97485 -0.00102 0.00000 -0.01286 -0.01283 1.96202 A14 1.84563 0.00090 0.00000 0.01518 0.01520 1.86083 A15 1.87372 0.00151 0.00000 0.01258 0.01261 1.88633 A16 1.92777 -0.00021 0.00000 -0.01002 -0.01006 1.91771 A17 1.93133 -0.00012 0.00000 0.00324 0.00313 1.93446 A18 1.90732 -0.00101 0.00000 -0.00723 -0.00725 1.90007 A19 2.01643 -0.00803 0.00000 -0.07547 -0.07540 1.94103 A20 1.87362 0.00158 0.00000 0.02212 0.02143 1.89504 A21 1.87356 0.00158 0.00000 0.02212 0.02143 1.89499 A22 1.91189 0.00110 0.00000 0.00981 0.00966 1.92155 A23 1.91194 0.00109 0.00000 0.00980 0.00965 1.92160 A24 1.87072 0.00350 0.00000 0.01806 0.01780 1.88853 A25 1.91455 0.00026 0.00000 -0.00342 -0.00356 1.91098 A26 1.95112 -0.00290 0.00000 -0.03699 -0.03841 1.91271 A27 1.95049 0.00337 0.00000 0.03623 0.03613 1.98662 A28 1.99180 -0.00099 0.00000 -0.03062 -0.03175 1.96005 A29 1.83645 -0.00157 0.00000 -0.00051 -0.00068 1.83576 A30 1.81460 0.00220 0.00000 0.04213 0.04280 1.85740 A31 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A32 1.95102 -0.00290 0.00000 -0.03698 -0.03839 1.91263 A33 1.95069 0.00337 0.00000 0.03613 0.03603 1.98672 A34 1.99183 -0.00099 0.00000 -0.03064 -0.03177 1.96006 A35 1.83640 -0.00156 0.00000 -0.00046 -0.00063 1.83577 A36 1.81452 0.00220 0.00000 0.04217 0.04285 1.85737 A37 1.91067 -0.00019 0.00000 -0.00798 -0.00772 1.90295 A38 1.91067 -0.00019 0.00000 -0.00800 -0.00774 1.90293 A39 1.90693 0.00013 0.00000 -0.00066 -0.00060 1.90633 A40 1.91156 -0.00082 0.00000 -0.01315 -0.01311 1.89845 A41 1.91980 -0.00144 0.00000 -0.01042 -0.01044 1.90936 A42 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A43 1.93620 0.00126 0.00000 0.01246 0.01237 1.94857 A44 1.92928 0.00113 0.00000 0.00997 0.00989 1.93916 A45 1.91982 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A46 1.91158 -0.00082 0.00000 -0.01313 -0.01310 1.89848 A47 1.90688 0.00013 0.00000 -0.00067 -0.00061 1.90628 A48 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A49 1.93620 0.00126 0.00000 0.01245 0.01236 1.94856 A50 1.85902 -0.00023 0.00000 0.00186 0.00173 1.86076 D1 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.12497 -0.00084 0.00000 -0.00554 -0.00533 -3.13030 D3 3.12510 0.00083 0.00000 0.00545 0.00524 3.13034 D4 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D5 3.13995 0.00111 0.00000 0.01266 0.01255 -3.13069 D6 -1.03093 0.00086 0.00000 0.00288 0.00265 -1.02828 D7 1.00392 0.00085 0.00000 0.00796 0.00805 1.01197 D8 0.01363 0.00044 0.00000 0.00817 0.00807 0.02170 D9 2.12594 0.00019 0.00000 -0.00161 -0.00183 2.12411 D10 -2.12239 0.00018 0.00000 0.00346 0.00357 -2.11882 D11 -3.14003 -0.00111 0.00000 -0.01260 -0.01249 3.13066 D12 1.03090 -0.00086 0.00000 -0.00282 -0.00258 1.02832 D13 -1.00403 -0.00085 0.00000 -0.00787 -0.00795 -1.01198 D14 -0.01375 -0.00044 0.00000 -0.00811 -0.00801 -0.02177 D15 -2.12601 -0.00019 0.00000 0.00168 0.00190 -2.12411 D16 2.12225 -0.00018 0.00000 -0.00337 -0.00348 2.11877 D17 -0.97651 0.00050 0.00000 0.00038 0.00024 -0.97627 D18 1.25104 -0.00280 0.00000 -0.07077 -0.07027 1.18076 D19 -3.00640 0.00025 0.00000 -0.01848 -0.01870 -3.02510 D20 -3.11905 0.00130 0.00000 0.01227 0.01219 -3.10686 D21 -0.89150 -0.00201 0.00000 -0.05888 -0.05832 -0.94982 D22 1.13425 0.00105 0.00000 -0.00659 -0.00675 1.12751 D23 1.03543 0.00224 0.00000 0.01947 0.01939 1.05482 D24 -3.02020 -0.00107 0.00000 -0.05168 -0.05112 -3.07133 D25 -0.99446 0.00199 0.00000 0.00061 0.00045 -0.99400 D26 3.08449 0.00086 0.00000 0.01387 0.01390 3.09839 D27 -1.16855 0.00019 0.00000 0.00829 0.00829 -1.16026 D28 0.95517 0.00014 0.00000 0.00549 0.00563 0.96079 D29 -1.03590 0.00052 0.00000 0.00833 0.00838 -1.02752 D30 0.99424 -0.00015 0.00000 0.00276 0.00278 0.99701 D31 3.11796 -0.00020 0.00000 -0.00004 0.00011 3.11806 D32 1.09065 -0.00048 0.00000 -0.00690 -0.00692 1.08373 D33 3.12079 -0.00115 0.00000 -0.01247 -0.01253 3.10827 D34 -1.03867 -0.00120 0.00000 -0.01527 -0.01519 -1.05387 D35 0.97632 -0.00050 0.00000 -0.00038 -0.00024 0.97608 D36 -1.25126 0.00280 0.00000 0.07077 0.07027 -1.18099 D37 3.00615 -0.00025 0.00000 0.01847 0.01869 3.02484 D38 3.11890 -0.00130 0.00000 -0.01226 -0.01218 3.10672 D39 0.89131 0.00201 0.00000 0.05889 0.05833 0.94964 D40 -1.13446 -0.00105 0.00000 0.00659 0.00674 -1.12772 D41 -1.03565 -0.00224 0.00000 -0.01945 -0.01936 -1.05502 D42 3.01994 0.00106 0.00000 0.05171 0.05115 3.07109 D43 0.99417 -0.00199 0.00000 -0.00060 -0.00044 0.99374 D44 -0.95504 -0.00014 0.00000 -0.00557 -0.00570 -0.96074 D45 1.16871 -0.00019 0.00000 -0.00836 -0.00837 1.16034 D46 -3.08434 -0.00086 0.00000 -0.01392 -0.01396 -3.09830 D47 -3.11785 0.00020 0.00000 -0.00001 -0.00016 -3.11802 D48 -0.99411 0.00015 0.00000 -0.00280 -0.00282 -0.99693 D49 1.03603 -0.00052 0.00000 -0.00837 -0.00842 1.02761 D50 1.03884 0.00120 0.00000 0.01519 0.01511 1.05395 D51 -3.12060 0.00115 0.00000 0.01240 0.01245 -3.10815 D52 -1.09047 0.00048 0.00000 0.00684 0.00686 -1.08361 D53 -2.33010 -0.00478 0.00000 -0.04381 -0.04425 -2.37434 D54 1.75114 0.00344 0.00000 0.02884 0.02896 1.78010 D55 -0.32189 -0.00048 0.00000 0.00138 0.00119 -0.32070 D56 2.33038 0.00478 0.00000 0.04373 0.04417 2.37455 D57 -1.75085 -0.00344 0.00000 -0.02893 -0.02905 -1.77990 D58 0.32214 0.00048 0.00000 -0.00145 -0.00127 0.32087 D59 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00013 D60 -2.20445 0.00444 0.00000 0.07606 0.07573 -2.12872 D61 2.10096 0.00323 0.00000 0.04073 0.04057 2.14153 D62 2.20484 -0.00444 0.00000 -0.07611 -0.07577 2.12907 D63 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00022 D64 -1.97753 -0.00121 0.00000 -0.03536 -0.03519 -2.01272 D65 -2.10046 -0.00324 0.00000 -0.04085 -0.04068 -2.14115 D66 1.97813 0.00120 0.00000 0.03523 0.03506 2.01319 D67 0.00035 0.00000 0.00000 -0.00010 -0.00010 0.00025 D68 -1.88111 -0.00143 0.00000 -0.01807 -0.01814 -1.89925 D69 0.19563 -0.00027 0.00000 -0.00321 -0.00308 0.19255 D70 2.29478 -0.00107 0.00000 -0.01861 -0.01945 2.27533 D71 1.88060 0.00144 0.00000 0.01823 0.01830 1.89890 D72 -0.19621 0.00027 0.00000 0.00338 0.00325 -0.19297 D73 -2.29535 0.00108 0.00000 0.01876 0.01960 -2.27575 D74 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D75 -2.11324 0.00124 0.00000 0.01684 0.01687 -2.09637 D76 2.11172 0.00003 0.00000 0.00042 0.00034 2.11206 D77 -2.11193 -0.00003 0.00000 -0.00034 -0.00027 -2.11219 D78 2.05809 0.00121 0.00000 0.01645 0.01656 2.07465 D79 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D80 2.11305 -0.00124 0.00000 -0.01675 -0.01679 2.09626 D81 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D82 -2.05834 -0.00121 0.00000 -0.01638 -0.01649 -2.07483 Item Value Threshold Converged? Maximum Force 0.013090 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133798 0.001800 NO RMS Displacement 0.023926 0.001200 NO Predicted change in Energy=-4.217817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022044 0.668074 -0.665374 2 6 0 2.021985 -0.668519 -0.665053 3 6 0 0.793772 -1.291942 -0.025181 4 6 0 0.793895 1.291921 -0.025802 5 1 0 2.819269 1.286469 -1.069421 6 1 0 2.819166 -1.287187 -1.068769 7 1 0 0.819546 -2.384899 -0.050826 8 1 0 0.819783 2.384863 -0.051951 9 6 0 -2.312442 0.000022 0.310080 10 6 0 -0.431595 0.774555 -0.821716 11 6 0 -0.431604 -0.774844 -0.821435 12 1 0 -3.369494 0.000042 0.030828 13 1 0 -0.413475 1.189339 -1.833304 14 1 0 -0.413263 -1.190005 -1.832863 15 1 0 -2.189860 0.000087 1.400462 16 8 0 -1.696000 1.151135 -0.250657 17 8 0 -1.696145 -1.151202 -0.250564 18 6 0 0.697389 -0.776335 1.434782 19 1 0 -0.207793 -1.180204 1.900887 20 1 0 1.545309 -1.170476 2.004360 21 6 0 0.697436 0.777022 1.434409 22 1 0 1.545329 1.171397 2.003862 23 1 0 -0.207769 1.181161 1.900228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336593 0.000000 3 C 2.400034 1.518749 0.000000 4 C 1.518745 2.400036 2.583863 0.000000 5 H 1.086846 2.149687 3.441116 2.278445 0.000000 6 H 2.149692 1.086846 2.278447 3.441119 2.573656 7 H 3.338310 2.183825 1.093562 3.676995 4.302949 8 H 2.183823 3.338312 3.676994 1.093561 2.497931 9 C 4.492836 4.492781 3.380848 3.380998 5.467397 10 C 2.460920 2.850800 2.531086 1.550152 3.300232 11 C 2.850747 2.460865 1.550147 2.531087 3.857290 12 H 5.477194 5.477159 4.359489 4.359584 6.416092 13 H 2.750915 3.278401 3.299016 2.176081 3.323189 14 H 3.278141 2.750665 2.176014 3.298887 4.143070 15 H 4.738567 4.738462 3.550190 3.550473 5.731184 16 O 3.772160 4.160082 3.495487 2.503989 4.590899 17 O 4.160140 3.772171 2.504054 3.495664 5.196319 18 C 2.872574 2.485052 1.551332 2.533832 3.876670 19 H 3.869626 3.437700 2.173789 3.290428 4.906151 20 H 3.276434 2.757706 2.167625 3.278655 4.136144 21 C 2.485065 2.872587 2.533830 1.551336 3.321277 22 H 2.757791 3.276522 3.278703 2.167652 3.328849 23 H 3.437679 3.869597 3.290368 2.173750 4.241800 6 7 8 9 10 6 H 0.000000 7 H 2.497931 0.000000 8 H 4.302953 4.769762 0.000000 9 C 5.467314 3.953156 3.953399 0.000000 10 C 3.857364 3.484505 2.179812 2.327756 0.000000 11 C 3.300177 2.179791 3.484513 2.327723 1.549399 12 H 6.416041 4.821065 4.821231 1.093317 3.155622 13 H 4.143387 4.180041 2.474555 3.100749 1.093473 14 H 3.322932 2.474519 4.179920 3.100846 2.209581 15 H 5.731013 4.104987 4.105437 1.097250 2.937579 16 O 5.196292 4.344127 2.809045 1.421087 1.437582 17 O 4.590858 2.809021 4.344318 1.421078 2.373571 18 C 3.321245 2.193041 3.495501 3.305566 2.961697 19 H 4.241790 2.513145 4.192755 2.890181 3.359128 20 H 3.328732 2.495064 4.170760 4.372972 3.959545 21 C 3.876673 3.495508 2.193032 3.305632 2.522859 22 H 4.136225 4.170821 2.495052 4.373033 3.471254 23 H 4.906120 4.192704 2.513119 2.890209 2.761233 11 12 13 14 15 11 C 0.000000 12 H 3.155630 0.000000 13 H 2.209575 3.691539 0.000000 14 H 1.093472 3.691728 2.379344 0.000000 15 H 2.937483 1.807604 3.876480 3.876468 0.000000 16 O 2.373580 2.050568 2.037425 3.103180 2.072439 17 O 1.437568 2.050523 3.102972 2.037390 2.072464 18 C 2.522923 4.371887 3.972188 3.475942 2.990020 19 H 2.761421 3.858297 4.427327 3.739412 2.360530 20 H 3.471286 5.424042 4.912558 4.308209 3.960606 21 C 2.961731 4.371917 3.475928 3.972142 2.990193 22 H 3.959599 5.424060 4.308257 4.912511 3.960770 23 H 3.359093 3.858265 3.739203 4.427259 2.360803 16 17 18 19 20 16 O 0.000000 17 O 2.302338 0.000000 18 C 3.504877 2.951258 0.000000 19 H 3.504147 2.616252 1.095317 0.000000 20 H 4.580509 3.948680 1.094867 1.756180 0.000000 21 C 2.950923 3.505198 1.553357 2.206303 2.199199 22 H 3.948352 4.580836 2.199208 2.934974 2.341873 23 H 2.615730 3.504439 2.206296 2.361365 2.935016 21 22 23 21 C 0.000000 22 H 1.094866 0.000000 23 H 1.095313 1.756186 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 -2.027724 -0.668053 -0.668447 2 6 0 -2.027649 0.668540 -0.668126 3 6 0 -0.799429 1.291948 -0.028254 4 6 0 -0.799582 -1.291915 -0.028875 5 1 0 -2.824956 -1.286439 -1.072494 6 1 0 -2.824823 1.287217 -1.071842 7 1 0 -0.825190 2.384906 -0.053899 8 1 0 -0.825483 -2.384856 -0.055024 9 6 0 2.306769 -0.000051 0.307007 10 6 0 0.425914 -0.774563 -0.824789 11 6 0 0.425941 0.774837 -0.824508 12 1 0 3.363822 -0.000084 0.027755 13 1 0 0.407789 -1.189346 -1.836377 14 1 0 0.407604 1.189997 -1.835936 15 1 0 2.184188 -0.000115 1.397388 16 8 0 1.690315 -1.151158 -0.253730 17 8 0 1.690486 1.151180 -0.253637 18 6 0 -0.703053 0.776341 1.431709 19 1 0 0.202134 1.180199 1.897814 20 1 0 -1.550968 1.170491 2.001287 21 6 0 -0.703117 -0.777016 1.431336 22 1 0 -1.551015 -1.171382 2.000789 23 1 0 0.202083 -1.181166 1.897155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132052 1.1749539 1.0760685 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 675.8582080510 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\rs5215\Transition Structures\Exercise 2 Endo\exo product minimum b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000142 0.000003 Ang= -0.02 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) = -500.584500985 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.002328016 0.003875543 0.000501473 2 6 -0.002327116 -0.003876059 0.000509252 3 6 0.000826217 -0.000361846 -0.001048205 4 6 0.000824458 0.000359407 -0.001046707 5 1 0.000589635 -0.000878319 -0.000154417 6 1 0.000589098 0.000878743 -0.000156826 7 1 -0.000140615 -0.000328550 0.000212958 8 1 -0.000141413 0.000328724 0.000211505 9 6 0.008415525 -0.000000348 -0.007937518 10 6 -0.004597370 0.002817651 0.001439770 11 6 -0.004595402 -0.002818055 0.001431881 12 1 -0.002140707 0.000002301 0.001958441 13 1 0.000667567 -0.000472555 -0.000641541 14 1 0.000664668 0.000474950 -0.000642764 15 1 -0.001886351 -0.000000642 0.002511448 16 8 0.002405227 -0.005050582 0.000413353 17 8 0.002408989 0.005048790 0.000422771 18 6 0.000472792 -0.000855477 0.001456966 19 1 -0.000185182 0.000445177 -0.000575100 20 1 0.000095221 0.000523416 0.000125436 21 6 0.000471995 0.000857103 0.001455789 22 1 0.000096124 -0.000523933 0.000124070 23 1 -0.000185345 -0.000445438 -0.000572033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415525 RMS 0.002204012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124637 RMS 0.000931746 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6825D-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 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08833 0.09163 0.10046 0.10241 Eigenvalues --- 0.11750 0.12066 0.12162 0.15552 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24187 Eigenvalues --- 0.25245 0.25770 0.27135 0.27755 0.27794 Eigenvalues --- 0.29956 0.32053 0.32907 0.32929 0.32949 Eigenvalues --- 0.33111 0.33159 0.33251 0.33287 0.33746 Eigenvalues --- 0.34364 0.35006 0.36122 0.36215 0.36263 Eigenvalues --- 0.39356 0.39437 0.51660 RFO step: Lambda=-5.93277289D-04 EMin= 3.65375404D-03 Quartic linear search produced a step of 0.10665. Iteration 1 RMS(Cart)= 0.00896720 RMS(Int)= 0.00009071 Iteration 2 RMS(Cart)= 0.00007477 RMS(Int)= 0.00004045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R2 2.87001 -0.00169 0.00020 -0.00623 -0.00603 2.86398 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R7 2.92935 -0.00014 -0.00074 -0.00006 -0.00078 2.92857 R8 2.93159 0.00115 0.00011 0.00433 0.00442 2.93602 R9 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R10 2.92936 -0.00014 -0.00074 -0.00007 -0.00079 2.92857 R11 2.93160 0.00115 0.00011 0.00433 0.00443 2.93603 R12 2.06607 0.00157 -0.00123 0.00550 0.00427 2.07034 R13 2.07350 0.00228 -0.00038 0.00758 0.00721 2.08071 R14 2.68546 -0.00402 -0.00352 -0.01164 -0.01512 2.67034 R15 2.68545 -0.00401 -0.00352 -0.01163 -0.01511 2.67033 R16 2.92794 0.00059 -0.00163 0.00652 0.00489 2.93283 R17 2.06637 0.00043 -0.00267 0.00221 -0.00046 2.06591 R18 2.71664 -0.00512 -0.00128 -0.01364 -0.01493 2.70171 R19 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06590 R20 2.71661 -0.00512 -0.00128 -0.01363 -0.01491 2.70170 R21 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R22 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R23 2.93542 0.00056 0.00185 0.00093 0.00274 2.93816 R24 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R25 2.06984 -0.00025 -0.00191 -0.00028 -0.00219 2.06765 A1 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A2 2.17621 -0.00116 -0.00287 -0.00798 -0.01085 2.16536 A3 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A4 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99626 A5 2.17622 -0.00116 -0.00287 -0.00799 -0.01086 2.16536 A6 2.11298 0.00102 0.00351 0.00496 0.00846 2.12144 A7 1.96202 0.00033 -0.00137 0.00447 0.00311 1.96512 A8 1.86077 -0.00064 0.00162 -0.00656 -0.00494 1.85583 A9 1.88632 0.00005 0.00135 -0.00060 0.00075 1.88707 A10 1.91769 0.00024 -0.00107 0.00241 0.00134 1.91903 A11 1.93447 -0.00006 0.00033 -0.00011 0.00020 1.93467 A12 1.90015 0.00007 -0.00078 0.00002 -0.00075 1.89939 A13 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A14 1.86083 -0.00064 0.00162 -0.00659 -0.00497 1.85585 A15 1.88633 0.00005 0.00134 -0.00060 0.00074 1.88708 A16 1.91771 0.00024 -0.00107 0.00240 0.00133 1.91905 A17 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A18 1.90007 0.00007 -0.00077 0.00006 -0.00071 1.89935 A19 1.94103 -0.00226 -0.00804 -0.02229 -0.03031 1.91072 A20 1.89504 0.00030 0.00228 0.00481 0.00695 1.90200 A21 1.89499 0.00031 0.00229 0.00484 0.00698 1.90198 A22 1.92155 0.00034 0.00103 0.00509 0.00606 1.92761 A23 1.92160 0.00034 0.00103 0.00508 0.00605 1.92765 A24 1.88853 0.00106 0.00190 0.00311 0.00494 1.89347 A25 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A26 1.91271 0.00002 -0.00410 0.00247 -0.00180 1.91091 A27 1.98662 -0.00027 0.00385 -0.00714 -0.00329 1.98333 A28 1.96005 -0.00020 -0.00339 -0.00308 -0.00657 1.95347 A29 1.83576 -0.00052 -0.00007 -0.00253 -0.00265 1.83311 A30 1.85740 0.00069 0.00456 0.00828 0.01293 1.87033 A31 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A32 1.91263 0.00002 -0.00409 0.00251 -0.00176 1.91087 A33 1.98672 -0.00027 0.00384 -0.00717 -0.00333 1.98339 A34 1.96006 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A35 1.83577 -0.00052 -0.00007 -0.00255 -0.00266 1.83311 A36 1.85737 0.00069 0.00457 0.00829 0.01294 1.87032 A37 1.90295 -0.00003 -0.00082 -0.00118 -0.00197 1.90098 A38 1.90293 -0.00003 -0.00083 -0.00116 -0.00195 1.90098 A39 1.90633 -0.00026 -0.00006 -0.00456 -0.00463 1.90170 A40 1.89845 0.00036 -0.00140 0.00612 0.00473 1.90318 A41 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A42 1.86074 0.00028 0.00018 0.00472 0.00489 1.86563 A43 1.94857 -0.00018 0.00132 -0.00539 -0.00409 1.94448 A44 1.93916 -0.00031 0.00105 -0.00281 -0.00177 1.93739 A45 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A46 1.89848 0.00036 -0.00140 0.00610 0.00471 1.90319 A47 1.90628 -0.00025 -0.00006 -0.00453 -0.00460 1.90168 A48 1.93917 -0.00031 0.00106 -0.00283 -0.00179 1.93739 A49 1.94856 -0.00018 0.00132 -0.00538 -0.00409 1.94448 A50 1.86076 0.00028 0.00018 0.00471 0.00489 1.86565 D1 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 D2 -3.13030 0.00015 -0.00057 0.00622 0.00563 -3.12467 D3 3.13034 -0.00015 0.00056 -0.00624 -0.00566 3.12469 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -3.13069 -0.00010 0.00134 -0.00197 -0.00065 -3.13134 D6 -1.02828 -0.00004 0.00028 -0.00069 -0.00045 -1.02873 D7 1.01197 -0.00027 0.00086 -0.00433 -0.00347 1.00850 D8 0.02170 0.00006 0.00086 0.00413 0.00500 0.02670 D9 2.12411 0.00012 -0.00020 0.00541 0.00520 2.12931 D10 -2.11882 -0.00011 0.00038 0.00176 0.00218 -2.11665 D11 3.13066 0.00010 -0.00133 0.00196 0.00065 3.13131 D12 1.02832 0.00004 -0.00028 0.00065 0.00041 1.02873 D13 -1.01198 0.00027 -0.00085 0.00431 0.00346 -1.00852 D14 -0.02177 -0.00006 -0.00085 -0.00409 -0.00495 -0.02671 D15 -2.12411 -0.00012 0.00020 -0.00540 -0.00519 -2.12930 D16 2.11877 0.00011 -0.00037 -0.00173 -0.00213 2.11664 D17 -0.97627 -0.00009 0.00003 0.00054 0.00054 -0.97573 D18 1.18076 -0.00015 -0.00749 -0.00054 -0.00798 1.17278 D19 -3.02510 0.00057 -0.00199 0.00710 0.00509 -3.02001 D20 -3.10686 -0.00023 0.00130 -0.00224 -0.00096 -3.10781 D21 -0.94982 -0.00029 -0.00622 -0.00332 -0.00948 -0.95930 D22 1.12751 0.00043 -0.00072 0.00432 0.00359 1.13110 D23 1.05482 -0.00034 0.00207 -0.00362 -0.00156 1.05326 D24 -3.07133 -0.00040 -0.00545 -0.00470 -0.01009 -3.08141 D25 -0.99400 0.00032 0.00005 0.00294 0.00299 -0.99102 D26 3.09839 -0.00058 0.00148 -0.01290 -0.01141 3.08698 D27 -1.16026 -0.00019 0.00088 -0.00639 -0.00551 -1.16577 D28 0.96079 -0.00027 0.00060 -0.00470 -0.00409 0.95670 D29 -1.02752 -0.00018 0.00089 -0.00779 -0.00689 -1.03441 D30 0.99701 0.00021 0.00030 -0.00128 -0.00099 0.99603 D31 3.11806 0.00013 0.00001 0.00041 0.00043 3.11850 D32 1.08373 0.00012 -0.00074 -0.00485 -0.00559 1.07814 D33 3.10827 0.00051 -0.00134 0.00166 0.00031 3.10858 D34 -1.05387 0.00043 -0.00162 0.00335 0.00174 -1.05213 D35 0.97608 0.00009 -0.00003 -0.00045 -0.00045 0.97563 D36 -1.18099 0.00015 0.00749 0.00065 0.00809 -1.17291 D37 3.02484 -0.00057 0.00199 -0.00696 -0.00496 3.01988 D38 3.10672 0.00023 -0.00130 0.00230 0.00102 3.10774 D39 0.94964 0.00029 0.00622 0.00340 0.00956 0.95920 D40 -1.12772 -0.00043 0.00072 -0.00421 -0.00349 -1.13120 D41 -1.05502 0.00034 -0.00207 0.00371 0.00166 -1.05336 D42 3.07109 0.00040 0.00545 0.00481 0.01020 3.08129 D43 0.99374 -0.00032 -0.00005 -0.00280 -0.00285 0.99088 D44 -0.96074 0.00027 -0.00061 0.00467 0.00405 -0.95669 D45 1.16034 0.00019 -0.00089 0.00633 0.00545 1.16579 D46 -3.09830 0.00058 -0.00149 0.01285 0.01135 -3.08695 D47 -3.11802 -0.00013 -0.00002 -0.00043 -0.00047 -3.11848 D48 -0.99693 -0.00021 -0.00030 0.00123 0.00093 -0.99600 D49 1.02761 0.00018 -0.00090 0.00774 0.00684 1.03445 D50 1.05395 -0.00043 0.00161 -0.00339 -0.00179 1.05216 D51 -3.10815 -0.00051 0.00133 -0.00173 -0.00039 -3.10854 D52 -1.08361 -0.00012 0.00073 0.00479 0.00551 -1.07809 D53 -2.37434 -0.00137 -0.00472 -0.02234 -0.02715 -2.40149 D54 1.78010 0.00101 0.00309 -0.00109 0.00204 1.78214 D55 -0.32070 -0.00026 0.00013 -0.01223 -0.01215 -0.33286 D56 2.37455 0.00137 0.00471 0.02225 0.02705 2.40160 D57 -1.77990 -0.00102 -0.00310 0.00102 -0.00212 -1.78202 D58 0.32087 0.00026 -0.00014 0.01217 0.01208 0.33295 D59 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D60 -2.12872 -0.00008 0.00808 -0.00236 0.00568 -2.12304 D61 2.14153 -0.00050 0.00433 -0.00920 -0.00490 2.13663 D62 2.12907 0.00008 -0.00808 0.00221 -0.00584 2.12323 D63 0.00022 0.00000 0.00000 -0.00010 -0.00010 0.00012 D64 -2.01272 -0.00041 -0.00375 -0.00694 -0.01068 -2.02339 D65 -2.14115 0.00049 -0.00434 0.00904 0.00472 -2.13642 D66 2.01319 0.00041 0.00374 0.00674 0.01046 2.02365 D67 0.00025 0.00000 -0.00001 -0.00010 -0.00011 0.00014 D68 -1.89925 0.00016 -0.00193 0.01034 0.00837 -1.89088 D69 0.19255 -0.00002 -0.00033 0.00670 0.00637 0.19892 D70 2.27533 -0.00018 -0.00207 0.00587 0.00368 2.27901 D71 1.89890 -0.00016 0.00195 -0.01020 -0.00821 1.89069 D72 -0.19297 0.00002 0.00035 -0.00653 -0.00618 -0.19914 D73 -2.27575 0.00018 0.00209 -0.00569 -0.00349 -2.27923 D74 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 D75 -2.09637 -0.00033 0.00180 -0.00720 -0.00539 -2.10176 D76 2.11206 -0.00036 0.00004 -0.00771 -0.00768 2.10438 D77 -2.11219 0.00036 -0.00003 0.00779 0.00776 -2.10443 D78 2.07465 0.00003 0.00177 0.00058 0.00235 2.07700 D79 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D80 2.09626 0.00033 -0.00179 0.00727 0.00547 2.10173 D81 -0.00008 0.00000 0.00000 0.00005 0.00006 -0.00002 D82 -2.07483 -0.00003 -0.00176 -0.00046 -0.00223 -2.07707 Item Value Threshold Converged? Maximum Force 0.005125 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059646 0.001800 NO RMS Displacement 0.008982 0.001200 NO Predicted change in Energy=-3.418641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014167 0.669233 -0.666414 2 6 0 2.014133 -0.669638 -0.666094 3 6 0 0.790741 -1.294996 -0.026440 4 6 0 0.790822 1.294961 -0.027042 5 1 0 2.819491 1.278264 -1.070341 6 1 0 2.819422 -1.278905 -1.069732 7 1 0 0.816049 -2.387534 -0.051133 8 1 0 0.816205 2.387487 -0.052231 9 6 0 -2.291734 0.000058 0.310341 10 6 0 -0.431834 0.775828 -0.825341 11 6 0 -0.431848 -0.776156 -0.825032 12 1 0 -3.358885 0.000058 0.062391 13 1 0 -0.405343 1.183843 -1.839234 14 1 0 -0.405242 -1.184577 -1.838756 15 1 0 -2.169082 0.000210 1.404551 16 8 0 -1.688851 1.146699 -0.254066 17 8 0 -1.688947 -1.146765 -0.253784 18 6 0 0.691482 -0.777083 1.435002 19 1 0 -0.218648 -1.176371 1.892614 20 1 0 1.535205 -1.169144 2.010783 21 6 0 0.691524 0.777726 1.434643 22 1 0 1.535254 1.170008 2.010263 23 1 0 -0.218601 1.177269 1.892036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.400944 1.515558 0.000000 4 C 1.515555 2.400943 2.589957 0.000000 5 H 1.087484 2.146239 3.439072 2.281282 0.000000 6 H 2.146240 1.087484 2.281285 3.439071 2.557169 7 H 3.340342 2.182830 1.093111 3.682661 4.300074 8 H 2.182826 3.340340 3.682661 1.093110 2.506009 9 C 4.465718 4.465692 3.360393 3.360470 5.446532 10 C 2.453476 2.845608 2.534018 1.549732 3.299027 11 C 2.845576 2.453452 1.549732 2.534016 3.853832 12 H 5.463391 5.463378 4.347925 4.347970 6.410087 13 H 2.737582 3.265809 3.295676 2.174212 3.316574 14 H 3.265660 2.737456 2.174179 3.295601 4.129764 15 H 4.715513 4.715459 3.533532 3.533677 5.713525 16 O 3.756374 4.144989 3.487415 2.494454 4.583531 17 O 4.145017 3.756387 2.494496 3.487505 5.183970 18 C 2.873547 2.485066 1.553673 2.537874 3.876804 19 H 3.865274 3.433522 2.171568 3.288098 4.902511 20 H 3.282746 2.764878 2.172635 3.283086 4.139145 21 C 2.485075 2.873545 2.537871 1.553678 3.324715 22 H 2.764911 3.282760 3.283093 2.172648 3.339326 23 H 3.433514 3.865255 3.288072 2.171554 4.244512 6 7 8 9 10 6 H 0.000000 7 H 2.506014 0.000000 8 H 4.300072 4.775021 0.000000 9 C 5.446491 3.935680 3.935805 0.000000 10 C 3.853871 3.487617 2.180079 2.313184 0.000000 11 C 3.298999 2.180070 3.487620 2.313170 1.551984 12 H 6.410064 4.810775 4.810855 1.095577 3.155553 13 H 4.129936 4.176582 2.476755 3.095237 1.093232 14 H 3.316437 2.476742 4.176510 3.095292 2.207012 15 H 5.713439 4.090397 4.090629 1.101063 2.931217 16 O 5.183955 4.336648 2.802783 1.413085 1.429682 17 O 4.583516 2.802781 4.336743 1.413079 2.367145 18 C 3.324702 2.194919 3.498845 3.281522 2.963532 19 H 4.244511 2.513100 4.189800 2.860989 3.353179 20 H 3.339286 2.500631 4.174040 4.347873 3.961787 21 C 3.876801 3.498845 2.194919 3.281562 2.523780 22 H 4.139158 4.174053 2.500634 4.347914 3.473537 23 H 4.902494 4.189777 2.513090 2.861025 2.755133 11 12 13 14 15 11 C 0.000000 12 H 3.155562 0.000000 13 H 2.207013 3.706877 0.000000 14 H 1.093230 3.706983 2.368420 0.000000 15 H 2.931171 1.793606 3.877358 3.877356 0.000000 16 O 2.367157 2.050352 2.039983 3.097377 2.072696 17 O 1.429676 2.050332 3.097261 2.039967 2.072717 18 C 2.523811 4.346663 3.971004 3.476541 2.964446 19 H 2.755218 3.820312 4.419519 3.736041 2.329537 20 H 3.473554 5.395867 4.911711 4.310976 3.931494 21 C 2.963553 4.346683 3.476538 3.970978 2.964541 22 H 3.961810 5.395886 4.311001 4.911673 3.931593 23 H 3.353178 3.820315 3.735945 4.419497 2.329697 16 17 18 19 20 16 O 0.000000 17 O 2.293465 0.000000 18 C 3.495693 2.941955 0.000000 19 H 3.488034 2.601861 1.094155 0.000000 20 H 4.570252 3.940040 1.094123 1.757844 0.000000 21 C 2.941778 3.495868 1.554809 2.203779 2.198645 22 H 3.939870 4.570428 2.198645 2.931809 2.339152 23 H 2.601599 3.488208 2.203775 2.353640 2.931825 21 22 23 21 C 0.000000 22 H 1.094122 0.000000 23 H 1.094152 1.757851 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 -2.020122 -0.669319 -0.666079 2 6 0 -2.020089 0.669553 -0.665917 3 6 0 -0.796039 1.294987 -0.027601 4 6 0 -0.796116 -1.294970 -0.027898 5 1 0 -2.825862 -1.278398 -1.069102 6 1 0 -2.825796 1.278771 -1.068794 7 1 0 -0.821374 2.387523 -0.052396 8 1 0 -0.821522 -2.387498 -0.052933 9 6 0 2.286786 -0.000022 0.306147 10 6 0 0.425714 -0.775928 -0.827521 11 6 0 0.425726 0.776056 -0.827394 12 1 0 3.353679 -0.000049 0.057095 13 1 0 0.398176 -1.184062 -1.841338 14 1 0 0.398071 1.184358 -1.841138 15 1 0 2.165264 -0.000046 1.400483 16 8 0 1.683321 -1.146731 -0.257502 17 8 0 1.683413 1.146734 -0.257489 18 6 0 -0.695268 0.777246 1.433798 19 1 0 0.215333 1.176589 1.890423 20 1 0 -1.538397 1.169374 2.010405 21 6 0 -0.695308 -0.777563 1.433623 22 1 0 -1.538442 -1.169778 2.010160 23 1 0 0.215290 -1.177051 1.890121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116056 1.1830241 1.0837310 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 677.1230634229 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\rs5215\Transition Structures\Exercise 2 Endo\exo product minimum b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000687 -0.000008 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) = -500.584850408 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 0.000030934 0.001066117 0.000233050 2 6 0.000029836 -0.001066865 0.000233463 3 6 0.001110114 0.000594143 -0.000407913 4 6 0.001109285 -0.000595407 -0.000406349 5 1 -0.000189535 -0.000433983 0.000045340 6 1 -0.000189515 0.000433984 0.000044882 7 1 -0.000148261 -0.000605019 0.000172978 8 1 -0.000148846 0.000605184 0.000172479 9 6 -0.000283115 0.000001539 -0.000574969 10 6 -0.000812228 0.001283944 0.000978934 11 6 -0.000811715 -0.001281356 0.000976276 12 1 -0.000830245 0.000000547 0.000008570 13 1 -0.000136104 0.000280578 -0.000621018 14 1 -0.000137855 -0.000280301 -0.000622226 15 1 0.000039998 -0.000001193 0.000822354 16 8 0.000555080 -0.001252868 -0.000668386 17 8 0.000556717 0.001250046 -0.000662812 18 6 0.000143788 0.000259725 -0.000118183 19 1 -0.000333480 -0.000114420 0.000193832 20 1 0.000317075 0.000007992 0.000062357 21 6 0.000144813 -0.000259771 -0.000119930 22 1 0.000317133 -0.000007571 0.000061860 23 1 -0.000333871 0.000114953 0.000195410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283944 RMS 0.000562308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836987 RMS 0.000282120 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=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5554D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08771 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12031 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20778 0.23682 0.24181 Eigenvalues --- 0.25475 0.25780 0.27278 0.27761 0.27805 Eigenvalues --- 0.30070 0.32623 0.32907 0.32944 0.32949 Eigenvalues --- 0.33114 0.33159 0.33254 0.33287 0.33741 Eigenvalues --- 0.34293 0.35733 0.36086 0.36215 0.36752 Eigenvalues --- 0.38149 0.39336 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64306870D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02894 -0.02894 Iteration 1 RMS(Cart)= 0.00481077 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R2 2.86398 -0.00029 -0.00017 -0.00109 -0.00126 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R8 2.93602 0.00016 0.00013 0.00072 0.00084 2.93686 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R11 2.93603 0.00016 0.00013 0.00071 0.00084 2.93687 R12 2.07034 0.00081 0.00012 0.00255 0.00268 2.07302 R13 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R14 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66854 R15 2.67033 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R16 2.93283 0.00084 0.00014 0.00311 0.00325 2.93607 R17 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R18 2.70171 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R19 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R20 2.70170 -0.00042 -0.00043 -0.00194 -0.00238 2.69932 R21 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R22 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R23 2.93816 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R24 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R25 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16536 -0.00029 -0.00031 -0.00257 -0.00289 2.16247 A3 2.12144 0.00023 0.00024 0.00222 0.00246 2.12390 A4 1.99626 0.00005 0.00007 0.00038 0.00044 1.99671 A5 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A6 2.12144 0.00023 0.00024 0.00222 0.00246 2.12390 A7 1.96512 0.00014 0.00009 0.00199 0.00208 1.96721 A8 1.85583 0.00005 -0.00014 0.00010 -0.00004 1.85579 A9 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88542 A10 1.91903 -0.00010 0.00004 -0.00030 -0.00026 1.91877 A11 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A12 1.89939 0.00022 -0.00002 0.00138 0.00136 1.90075 A13 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A14 1.85585 0.00005 -0.00014 0.00009 -0.00005 1.85580 A15 1.88708 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A16 1.91905 -0.00010 0.00004 -0.00031 -0.00027 1.91878 A17 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A18 1.89935 0.00022 -0.00002 0.00140 0.00138 1.90074 A19 1.91072 -0.00014 -0.00088 -0.00279 -0.00367 1.90705 A20 1.90200 0.00033 0.00020 0.00258 0.00278 1.90478 A21 1.90198 0.00033 0.00020 0.00258 0.00279 1.90476 A22 1.92761 0.00015 0.00018 0.00036 0.00054 1.92815 A23 1.92765 0.00015 0.00018 0.00035 0.00052 1.92817 A24 1.89347 -0.00081 0.00014 -0.00300 -0.00286 1.89061 A25 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A26 1.91091 -0.00011 -0.00005 -0.00090 -0.00095 1.90996 A27 1.98333 0.00070 -0.00010 0.00579 0.00570 1.98903 A28 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A29 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A30 1.87033 -0.00020 0.00037 -0.00149 -0.00112 1.86921 A31 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A32 1.91087 -0.00011 -0.00005 -0.00088 -0.00093 1.90994 A33 1.98339 0.00070 -0.00010 0.00577 0.00567 1.98906 A34 1.95347 0.00017 -0.00019 -0.00118 -0.00137 1.95210 A35 1.83311 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A36 1.87032 -0.00020 0.00037 -0.00148 -0.00111 1.86920 A37 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A38 1.90098 0.00084 -0.00006 0.00365 0.00359 1.90457 A39 1.90170 0.00002 -0.00013 0.00080 0.00066 1.90236 A40 1.90318 -0.00006 0.00014 -0.00095 -0.00082 1.90236 A41 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A42 1.86563 0.00006 0.00014 0.00102 0.00117 1.86680 A43 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A44 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A45 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A46 1.90319 -0.00006 0.00014 -0.00096 -0.00083 1.90236 A47 1.90168 0.00002 -0.00013 0.00081 0.00068 1.90236 A48 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A49 1.94448 -0.00007 -0.00012 0.00031 0.00020 1.94467 A50 1.86565 0.00006 0.00014 0.00102 0.00116 1.86681 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.12467 0.00002 0.00016 -0.00132 -0.00115 -3.12583 D3 3.12469 -0.00002 -0.00016 0.00130 0.00113 3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13134 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D6 -1.02873 -0.00012 -0.00001 -0.00032 -0.00033 -1.02906 D7 1.00850 0.00004 -0.00010 0.00053 0.00043 1.00893 D8 0.02670 -0.00008 0.00014 -0.00240 -0.00226 0.02444 D9 2.12931 -0.00009 0.00015 -0.00155 -0.00140 2.12791 D10 -2.11665 0.00007 0.00006 -0.00070 -0.00064 -2.11728 D11 3.13131 0.00011 0.00002 0.00120 0.00122 3.13253 D12 1.02873 0.00012 0.00001 0.00034 0.00035 1.02907 D13 -1.00852 -0.00004 0.00010 -0.00050 -0.00040 -1.00893 D14 -0.02671 0.00008 -0.00014 0.00241 0.00227 -0.02444 D15 -2.12930 0.00009 -0.00015 0.00155 0.00140 -2.12790 D16 2.11664 -0.00007 -0.00006 0.00071 0.00065 2.11729 D17 -0.97573 0.00001 0.00002 0.00025 0.00027 -0.97547 D18 1.17278 0.00005 -0.00023 -0.00212 -0.00236 1.17043 D19 -3.02001 0.00018 0.00015 -0.00084 -0.00070 -3.02070 D20 -3.10781 -0.00013 -0.00003 -0.00205 -0.00208 -3.10989 D21 -0.95930 -0.00010 -0.00027 -0.00443 -0.00470 -0.96400 D22 1.13110 0.00004 0.00010 -0.00314 -0.00304 1.12806 D23 1.05326 -0.00015 -0.00005 -0.00096 -0.00100 1.05226 D24 -3.08141 -0.00012 -0.00029 -0.00333 -0.00362 -3.08504 D25 -0.99102 0.00002 0.00009 -0.00205 -0.00196 -0.99298 D26 3.08698 0.00004 -0.00033 0.00152 0.00119 3.08817 D27 -1.16577 0.00009 -0.00016 0.00265 0.00249 -1.16328 D28 0.95670 0.00004 -0.00012 0.00040 0.00028 0.95699 D29 -1.03441 0.00001 -0.00020 0.00194 0.00174 -1.03267 D30 0.99603 0.00006 -0.00003 0.00308 0.00305 0.99908 D31 3.11850 0.00002 0.00001 0.00083 0.00084 3.11934 D32 1.07814 0.00000 -0.00016 0.00156 0.00139 1.07954 D33 3.10858 0.00005 0.00001 0.00269 0.00270 3.11128 D34 -1.05213 0.00000 0.00005 0.00044 0.00049 -1.05164 D35 0.97563 -0.00001 -0.00001 -0.00019 -0.00020 0.97543 D36 -1.17291 -0.00005 0.00023 0.00220 0.00243 -1.17048 D37 3.01988 -0.00018 -0.00014 0.00091 0.00077 3.02065 D38 3.10774 0.00013 0.00003 0.00210 0.00213 3.10986 D39 0.95920 0.00010 0.00028 0.00449 0.00476 0.96396 D40 -1.13120 -0.00004 -0.00010 0.00321 0.00311 -1.12810 D41 -1.05336 0.00015 0.00005 0.00102 0.00107 -1.05229 D42 3.08129 0.00012 0.00030 0.00341 0.00370 3.08499 D43 0.99088 -0.00002 -0.00008 0.00212 0.00204 0.99293 D44 -0.95669 -0.00004 0.00012 -0.00041 -0.00029 -0.95698 D45 1.16579 -0.00009 0.00016 -0.00267 -0.00251 1.16328 D46 -3.08695 -0.00004 0.00033 -0.00154 -0.00121 -3.08815 D47 -3.11848 -0.00002 -0.00001 -0.00083 -0.00085 -3.11933 D48 -0.99600 -0.00006 0.00003 -0.00310 -0.00307 -0.99907 D49 1.03445 -0.00001 0.00020 -0.00196 -0.00177 1.03268 D50 1.05216 0.00000 -0.00005 -0.00046 -0.00051 1.05166 D51 -3.10854 -0.00005 -0.00001 -0.00272 -0.00273 -3.11127 D52 -1.07809 0.00000 0.00016 -0.00159 -0.00143 -1.07952 D53 -2.40149 0.00004 -0.00079 -0.00060 -0.00138 -2.40288 D54 1.78214 -0.00009 0.00006 0.00099 0.00105 1.78318 D55 -0.33286 0.00015 -0.00035 0.00225 0.00189 -0.33096 D56 2.40160 -0.00004 0.00078 0.00054 0.00133 2.40293 D57 -1.78202 0.00009 -0.00006 -0.00105 -0.00111 -1.78313 D58 0.33295 -0.00015 0.00035 -0.00230 -0.00195 0.33100 D59 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D60 -2.12304 0.00013 0.00016 0.00220 0.00236 -2.12068 D61 2.13663 0.00052 -0.00014 0.00554 0.00540 2.14203 D62 2.12323 -0.00013 -0.00017 -0.00231 -0.00248 2.12075 D63 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D64 -2.02339 0.00038 -0.00031 0.00327 0.00296 -2.02043 D65 -2.13642 -0.00052 0.00014 -0.00566 -0.00552 -2.14194 D66 2.02365 -0.00039 0.00030 -0.00342 -0.00311 2.02054 D67 0.00014 0.00000 0.00000 -0.00007 -0.00008 0.00006 D68 -1.89088 0.00006 0.00024 -0.00243 -0.00219 -1.89307 D69 0.19892 0.00000 0.00018 -0.00094 -0.00076 0.19816 D70 2.27901 -0.00010 0.00011 -0.00388 -0.00378 2.27523 D71 1.89069 -0.00006 -0.00024 0.00254 0.00230 1.89299 D72 -0.19914 0.00000 -0.00018 0.00106 0.00088 -0.19826 D73 -2.27923 0.00011 -0.00010 0.00400 0.00390 -2.27533 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10176 0.00005 -0.00016 0.00194 0.00178 -2.09998 D76 2.10438 0.00005 -0.00022 0.00146 0.00124 2.10562 D77 -2.10443 -0.00005 0.00022 -0.00144 -0.00121 -2.10564 D78 2.07700 0.00000 0.00007 0.00050 0.00057 2.07757 D79 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D80 2.10173 -0.00005 0.00016 -0.00192 -0.00176 2.09997 D81 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D82 -2.07707 0.00000 -0.00006 -0.00046 -0.00052 -2.07759 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027432 0.001800 NO RMS Displacement 0.004808 0.001200 NO Predicted change in Energy=-3.118731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013506 0.669616 -0.665992 2 6 0 2.013476 -0.669998 -0.665692 3 6 0 0.791747 -1.295704 -0.024791 4 6 0 0.791805 1.295663 -0.025375 5 1 0 2.819033 1.275785 -1.072535 6 1 0 2.818974 -1.276386 -1.071967 7 1 0 0.816035 -2.389137 -0.047628 8 1 0 0.816143 2.389084 -0.048699 9 6 0 -2.299592 0.000083 0.303805 10 6 0 -0.433268 0.776678 -0.823085 11 6 0 -0.433290 -0.777025 -0.822754 12 1 0 -3.367482 0.000059 0.052790 13 1 0 -0.405519 1.183647 -1.838420 14 1 0 -0.405502 -1.184431 -1.837912 15 1 0 -2.183598 0.000287 1.400345 16 8 0 -1.692190 1.144743 -0.257373 17 8 0 -1.692256 -1.144807 -0.256963 18 6 0 0.696698 -0.777073 1.437151 19 1 0 -0.211873 -1.176741 1.898664 20 1 0 1.543849 -1.167628 2.009506 21 6 0 0.696728 0.777692 1.436803 22 1 0 1.543892 1.168467 2.008986 23 1 0 -0.211833 1.177602 1.898122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339614 0.000000 3 C 2.401316 1.514888 0.000000 4 C 1.514886 2.401315 2.591367 0.000000 5 H 1.087010 2.144881 3.438053 2.281796 0.000000 6 H 2.144881 1.087010 2.281798 3.438053 2.552171 7 H 3.342496 2.184332 1.093941 3.684947 4.300475 8 H 2.184330 3.342495 3.684947 1.093940 2.509829 9 C 4.471197 4.471185 3.368000 3.368030 5.451794 10 C 2.454148 2.846789 2.536278 1.551286 3.299817 11 C 2.846780 2.454137 1.551286 2.536278 3.854092 12 H 5.469916 5.469909 4.357087 4.357105 6.416136 13 H 2.736877 3.265399 3.296950 2.175606 3.315540 14 H 3.265346 2.736822 2.175590 3.296923 4.127480 15 H 4.725826 4.725804 3.544473 3.544531 5.724364 16 O 3.758311 4.146321 3.489961 2.499366 4.586153 17 O 4.146337 3.758318 2.499389 3.489998 5.184222 18 C 2.872299 2.483409 1.554120 2.538555 3.875184 19 H 3.865075 3.432913 2.172806 3.289693 4.901969 20 H 3.279380 2.761317 2.172654 3.282394 4.134650 21 C 2.483411 2.872302 2.538554 1.554123 3.324011 22 H 2.761322 3.279386 3.282395 2.172657 3.336655 23 H 3.432910 3.865071 3.289683 2.172802 4.245067 6 7 8 9 10 6 H 0.000000 7 H 2.509831 0.000000 8 H 4.300474 4.778221 0.000000 9 C 5.451775 3.941955 3.942004 0.000000 10 C 3.854101 3.490627 2.181869 2.314335 0.000000 11 C 3.299802 2.181866 3.490629 2.314328 1.553704 12 H 6.416123 4.818730 4.818761 1.096994 3.159099 13 H 4.127538 4.178985 2.479644 3.094748 1.094212 14 H 3.315475 2.479634 4.178960 3.094770 2.208301 15 H 5.724330 4.099240 4.099333 1.102658 2.934294 16 O 5.184210 4.338605 2.807787 1.412128 1.428421 17 O 4.586147 2.807793 4.338644 1.412123 2.365936 18 C 3.324010 2.194894 3.499509 3.296392 2.966417 19 H 4.245070 2.512877 4.190960 2.878725 3.357496 20 H 3.336652 2.500719 4.173243 4.364058 3.963948 21 C 3.875189 3.499510 2.194894 3.296406 2.526654 22 H 4.134660 4.173246 2.500718 4.364074 3.476102 23 H 4.901967 4.190952 2.512874 2.878738 2.759482 11 12 13 14 15 11 C 0.000000 12 H 3.159101 0.000000 13 H 2.208299 3.708204 0.000000 14 H 1.094211 3.708247 2.368078 0.000000 15 H 2.934273 1.793735 3.879627 3.879624 0.000000 16 O 2.365941 2.052585 2.038810 3.094950 2.073473 17 O 1.428418 2.052571 3.094899 2.038799 2.073482 18 C 2.526666 4.363249 3.973496 3.479486 2.983580 19 H 2.759513 3.840569 4.424333 3.741597 2.349769 20 H 3.476110 5.414185 4.912745 4.313105 3.953348 21 C 2.966426 4.363256 3.479487 3.973486 2.983616 22 H 3.963955 5.414192 4.313116 4.912727 3.953388 23 H 3.357495 3.840569 3.741563 4.424325 2.349832 16 17 18 19 20 16 O 0.000000 17 O 2.289550 0.000000 18 C 3.503081 2.951670 0.000000 19 H 3.497016 2.615202 1.094637 0.000000 20 H 4.577964 3.950921 1.094435 1.759241 0.000000 21 C 2.951591 3.503154 1.554765 2.204241 2.197696 22 H 3.950845 4.578037 2.197694 2.931703 2.336095 23 H 2.615090 3.497088 2.204240 2.354342 2.931711 21 22 23 21 C 0.000000 22 H 1.094435 0.000000 23 H 1.094636 1.759246 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 -2.017732 -0.669757 -0.672305 2 6 0 -2.017716 0.669858 -0.672239 3 6 0 -0.797507 1.295688 -0.028569 4 6 0 -0.797539 -1.295680 -0.028699 5 1 0 -2.822292 -1.276005 -1.080639 6 1 0 -2.822260 1.276166 -1.080518 7 1 0 -0.821752 2.389116 -0.051654 8 1 0 -0.821812 -2.389105 -0.051889 9 6 0 2.293062 -0.000011 0.307542 10 6 0 0.429407 -0.776822 -0.823609 11 6 0 0.429413 0.776881 -0.823550 12 1 0 3.361540 -0.000021 0.059046 13 1 0 0.404056 -1.183969 -1.838935 14 1 0 0.404015 1.184109 -1.838842 15 1 0 2.174482 -0.000024 1.403805 16 8 0 1.686995 -1.144775 -0.254867 17 8 0 1.687038 1.144775 -0.254857 18 6 0 -0.705900 0.777313 1.433684 19 1 0 0.201577 1.177071 1.897268 20 1 0 -1.554402 1.167959 2.003972 21 6 0 -0.705915 -0.777451 1.433608 22 1 0 -1.554422 -1.168135 2.003860 23 1 0 0.201561 -1.177272 1.897138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116342 1.1797036 1.0812144 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 676.7339513777 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\rs5215\Transition Structures\Exercise 2 Endo\exo product minimum b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000026 0.001518 -0.000005 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) = -500.584876132 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 -0.000077502 -0.000008289 0.000004956 2 6 -0.000077596 0.000007897 0.000005816 3 6 0.000164912 0.000128996 -0.000054011 4 6 0.000165025 -0.000129710 -0.000052822 5 1 -0.000061032 -0.000053988 0.000022215 6 1 -0.000060930 0.000053982 0.000022425 7 1 -0.000028001 -0.000069084 0.000038020 8 1 -0.000028284 0.000069171 0.000037817 9 6 -0.000053229 0.000001378 0.000599188 10 6 -0.000172503 0.000359981 0.000057740 11 6 -0.000171934 -0.000359082 0.000055927 12 1 0.000118555 0.000000501 -0.000264859 13 1 0.000000425 0.000109477 -0.000042942 14 1 -0.000000215 -0.000108904 -0.000043574 15 1 0.000147656 -0.000000583 0.000007851 16 8 0.000254103 0.000253892 -0.000150446 17 8 0.000255529 -0.000256047 -0.000147724 18 6 -0.000080892 0.000174266 -0.000142200 19 1 -0.000135190 -0.000009566 0.000079317 20 1 0.000028208 -0.000071612 0.000015312 21 6 -0.000080054 -0.000174461 -0.000143503 22 1 0.000028073 0.000072034 0.000015485 23 1 -0.000135123 0.000009750 0.000080013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599188 RMS 0.000144193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330637 RMS 0.000089219 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= -2.57D-05 DEPred=-3.12D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6332D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08129 Eigenvalues --- 0.08173 0.08873 0.09507 0.10262 0.10294 Eigenvalues --- 0.11818 0.11995 0.12223 0.14580 0.15987 Eigenvalues --- 0.16329 0.19028 0.21017 0.23981 0.24194 Eigenvalues --- 0.25492 0.25782 0.27740 0.27807 0.28330 Eigenvalues --- 0.30263 0.32556 0.32907 0.32949 0.32951 Eigenvalues --- 0.33056 0.33151 0.33159 0.33287 0.33480 Eigenvalues --- 0.33882 0.35272 0.36077 0.36215 0.36235 Eigenvalues --- 0.38264 0.39338 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82811363D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84501 0.16804 -0.01305 Iteration 1 RMS(Cart)= 0.00207286 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R11 2.93687 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R12 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R13 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R14 2.66854 0.00023 0.00008 0.00035 0.00043 2.66896 R15 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R16 2.93607 0.00033 -0.00044 0.00219 0.00175 2.93782 R17 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R18 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R19 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R20 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R23 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R24 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R25 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16222 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 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 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85622 A9 1.88542 0.00005 0.00026 0.00040 0.00067 1.88609 A10 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A11 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A12 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A15 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A16 1.91878 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A18 1.90074 -0.00011 -0.00022 -0.00087 -0.00110 1.89964 A19 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 A20 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A21 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A22 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92851 A23 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A24 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89054 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90996 0.00006 0.00012 0.00025 0.00037 1.91033 A27 1.98903 -0.00018 -0.00093 -0.00028 -0.00121 1.98782 A28 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A29 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A30 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A31 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A32 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A33 1.98906 -0.00018 -0.00092 -0.00030 -0.00122 1.98784 A34 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A35 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83115 A36 1.86920 0.00005 0.00034 -0.00003 0.00032 1.86952 A37 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A38 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A39 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90258 A40 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A41 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A42 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86676 A43 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A44 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A45 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A46 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A47 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90257 A48 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A49 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A50 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D6 -1.02906 0.00000 0.00005 -0.00001 0.00004 -1.02902 D7 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D8 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D9 2.12791 0.00003 0.00029 -0.00052 -0.00023 2.12768 D10 -2.11728 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D11 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13291 D12 1.02907 0.00000 -0.00005 0.00000 -0.00005 1.02903 D13 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D14 -0.02444 0.00001 -0.00042 0.00108 0.00066 -0.02378 D15 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D16 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D17 -0.97547 0.00003 -0.00003 0.00030 0.00026 -0.97520 D18 1.17043 0.00006 0.00026 0.00128 0.00154 1.17197 D19 -3.02070 0.00005 0.00017 0.00123 0.00141 -3.01929 D20 -3.10989 -0.00003 0.00031 -0.00082 -0.00051 -3.11040 D21 -0.96400 0.00000 0.00060 0.00016 0.00076 -0.96323 D22 1.12806 -0.00001 0.00052 0.00012 0.00063 1.12869 D23 1.05226 0.00005 0.00013 0.00059 0.00072 1.05298 D24 -3.08504 0.00008 0.00043 0.00157 0.00200 -3.08304 D25 -0.99298 0.00006 0.00034 0.00153 0.00187 -0.99111 D26 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D27 -1.16328 -0.00006 -0.00046 -0.00052 -0.00097 -1.16425 D28 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D29 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D30 0.99908 0.00001 -0.00049 0.00030 -0.00018 0.99889 D31 3.11934 0.00000 -0.00012 0.00027 0.00014 3.11948 D32 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D33 3.11128 -0.00006 -0.00041 -0.00085 -0.00126 3.11002 D34 -1.05164 -0.00008 -0.00005 -0.00088 -0.00094 -1.05258 D35 0.97543 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D36 -1.17048 -0.00006 -0.00027 -0.00125 -0.00152 -1.17199 D37 3.02065 -0.00005 -0.00018 -0.00120 -0.00139 3.01926 D38 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11039 D39 0.96396 0.00000 -0.00061 -0.00014 -0.00075 0.96321 D40 -1.12810 0.00001 -0.00053 -0.00009 -0.00062 -1.12872 D41 -1.05229 -0.00005 -0.00014 -0.00057 -0.00071 -1.05300 D42 3.08499 -0.00008 -0.00044 -0.00154 -0.00198 3.08301 D43 0.99293 -0.00006 -0.00035 -0.00149 -0.00185 0.99108 D44 -0.95698 0.00008 0.00010 0.00055 0.00064 -0.95634 D45 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D46 -3.08815 0.00005 0.00034 0.00053 0.00086 -3.08729 D47 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D48 -0.99907 -0.00001 0.00049 -0.00031 0.00017 -0.99890 D49 1.03268 -0.00002 0.00036 -0.00029 0.00007 1.03275 D50 1.05166 0.00008 0.00006 0.00087 0.00093 1.05258 D51 -3.11127 0.00006 0.00042 0.00083 0.00125 -3.11002 D52 -1.07952 0.00006 0.00029 0.00085 0.00115 -1.07837 D53 -2.40288 0.00011 -0.00014 -0.00009 -0.00023 -2.40311 D54 1.78318 -0.00003 -0.00014 -0.00162 -0.00176 1.78143 D55 -0.33096 -0.00008 -0.00045 -0.00192 -0.00237 -0.33333 D56 2.40293 -0.00011 0.00015 0.00006 0.00021 2.40314 D57 -1.78313 0.00003 0.00014 0.00159 0.00173 -1.78140 D58 0.33100 0.00008 0.00046 0.00189 0.00235 0.33335 D59 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 D60 -2.12068 -0.00006 -0.00029 -0.00066 -0.00095 -2.12163 D61 2.14203 -0.00017 -0.00090 -0.00080 -0.00170 2.14033 D62 2.12075 0.00006 0.00031 0.00061 0.00092 2.12167 D63 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D64 -2.02043 -0.00011 -0.00060 -0.00018 -0.00078 -2.02120 D65 -2.14194 0.00017 0.00092 0.00075 0.00167 -2.14027 D66 2.02054 0.00011 0.00062 0.00011 0.00073 2.02127 D67 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00004 D68 -1.89307 0.00010 0.00045 0.00206 0.00251 -1.89057 D69 0.19816 0.00003 0.00020 0.00120 0.00140 0.19956 D70 2.27523 0.00010 0.00063 0.00194 0.00258 2.27781 D71 1.89299 -0.00010 -0.00046 -0.00201 -0.00247 1.89051 D72 -0.19826 -0.00003 -0.00022 -0.00114 -0.00136 -0.19962 D73 -2.27533 -0.00010 -0.00065 -0.00189 -0.00254 -2.27787 D74 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.09998 0.00004 -0.00035 0.00045 0.00011 -2.09987 D76 2.10562 0.00004 -0.00029 0.00041 0.00012 2.10574 D77 -2.10564 -0.00004 0.00029 -0.00039 -0.00010 -2.10575 D78 2.07757 -0.00001 -0.00006 0.00005 0.00000 2.07757 D79 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.09997 -0.00004 0.00034 -0.00044 -0.00010 2.09987 D81 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D82 -2.07759 0.00001 0.00005 -0.00003 0.00002 -2.07757 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012698 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-3.891515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013875 0.669573 -0.665786 2 6 0 2.013850 -0.669950 -0.665486 3 6 0 0.791905 -1.295736 -0.025587 4 6 0 0.791956 1.295692 -0.026165 5 1 0 2.819610 1.275454 -1.072000 6 1 0 2.819559 -1.276045 -1.071431 7 1 0 0.816060 -2.389314 -0.047883 8 1 0 0.816155 2.389259 -0.048947 9 6 0 -2.296226 0.000089 0.306710 10 6 0 -0.432897 0.777138 -0.824224 11 6 0 -0.432920 -0.777489 -0.823890 12 1 0 -3.364453 0.000060 0.057172 13 1 0 -0.405809 1.185143 -1.839332 14 1 0 -0.405815 -1.185934 -1.838820 15 1 0 -2.176879 0.000306 1.402981 16 8 0 -1.690799 1.144900 -0.256861 17 8 0 -1.690853 -1.144966 -0.256414 18 6 0 0.694329 -0.776999 1.436093 19 1 0 -0.215302 -1.176412 1.896288 20 1 0 1.540490 -1.167979 2.009791 21 6 0 0.694361 0.777610 1.435747 22 1 0 1.540539 1.168810 2.009270 23 1 0 -0.215255 1.177265 1.895760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514671 0.000000 4 C 1.514670 2.401146 2.591428 0.000000 5 H 1.086881 2.144551 3.437672 2.281569 0.000000 6 H 2.144552 1.086881 2.281570 3.437671 2.551499 7 H 3.342657 2.184570 1.094072 3.685149 4.300413 8 H 2.184570 3.342656 3.685149 1.094072 2.510185 9 C 4.468885 4.468878 3.365432 3.365452 5.449695 10 C 2.454255 2.847074 2.536684 1.551149 3.299774 11 C 2.847067 2.454249 1.551149 2.536685 3.854230 12 H 5.467845 5.467841 4.354451 4.354463 6.414381 13 H 2.738228 3.267114 3.298325 2.175877 3.316667 14 H 3.267080 2.738198 2.175869 3.298309 4.129141 15 H 4.721243 4.721229 3.540368 3.540405 5.719828 16 O 3.757362 4.145489 3.489127 2.498006 4.585334 17 O 4.145497 3.757366 2.498019 3.489150 5.183424 18 C 2.872571 2.483793 1.554064 2.538460 3.875553 19 H 3.865373 3.433410 2.173087 3.289634 4.902354 20 H 3.280152 2.762102 2.172433 3.282544 4.135692 21 C 2.483794 2.872570 2.538459 1.554066 3.324655 22 H 2.762102 3.280149 3.282541 2.172434 3.337907 23 H 3.433408 3.865371 3.289631 2.173085 4.245898 6 7 8 9 10 6 H 0.000000 7 H 2.510185 0.000000 8 H 4.300413 4.778573 0.000000 9 C 5.449684 3.939709 3.939739 0.000000 10 C 3.854237 3.491277 2.181770 2.314047 0.000000 11 C 3.299766 2.181769 3.491278 2.314043 1.554628 12 H 6.414374 4.816309 4.816328 1.096986 3.158279 13 H 4.129179 4.180789 2.479632 3.095727 1.094370 14 H 3.316631 2.479628 4.180773 3.095740 2.209930 15 H 5.719806 4.095482 4.095540 1.102748 2.933494 16 O 5.183419 4.338050 2.806507 1.412355 1.428099 17 O 4.585330 2.806510 4.338074 1.412352 2.366294 18 C 3.324654 2.194667 3.499339 3.289801 2.965639 19 H 4.245900 2.512895 4.190686 2.870741 3.356321 20 H 3.337908 2.500096 4.173368 4.357207 3.963506 21 C 3.875553 3.499340 2.194667 3.289814 2.525506 22 H 4.135689 4.173367 2.500097 4.357222 3.475132 23 H 4.902352 4.190685 2.512892 2.870760 2.757859 11 12 13 14 15 11 C 0.000000 12 H 3.158281 0.000000 13 H 2.209928 3.708735 0.000000 14 H 1.094369 3.708761 2.371076 0.000000 15 H 2.933482 1.794864 3.879835 3.879834 0.000000 16 O 2.366297 2.051924 2.038881 3.096218 2.073992 17 O 1.428098 2.051916 3.096187 2.038875 2.073997 18 C 2.525513 4.356484 3.973501 3.478879 2.974749 19 H 2.757873 3.831916 4.423583 3.739976 2.340042 20 H 3.475137 5.406986 4.913350 4.312799 3.943595 21 C 2.965647 4.356492 3.478879 3.973498 2.974776 22 H 3.963511 5.406996 4.312804 4.913340 3.943626 23 H 3.356328 3.831927 3.739958 4.423586 2.340092 16 17 18 19 20 16 O 0.000000 17 O 2.289866 0.000000 18 C 3.499803 2.947723 0.000000 19 H 3.493082 2.610050 1.094869 0.000000 20 H 4.574751 3.946871 1.094524 1.759477 0.000000 21 C 2.947679 3.499851 1.554609 2.204039 2.197903 22 H 3.946830 4.574798 2.197902 2.931861 2.336788 23 H 2.609991 3.493136 2.204038 2.353676 2.931861 21 22 23 21 C 0.000000 22 H 1.094524 0.000000 23 H 1.094869 1.759480 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 -2.018653 -0.669730 -0.669558 2 6 0 -2.018643 0.669793 -0.669515 3 6 0 -0.797436 1.295716 -0.028344 4 6 0 -0.797457 -1.295711 -0.028424 5 1 0 -2.823917 -1.275699 -1.076573 6 1 0 -2.823897 1.275800 -1.076496 7 1 0 -0.821579 2.389290 -0.050879 8 1 0 -0.821617 -2.389283 -0.051022 9 6 0 2.290329 -0.000007 0.307722 10 6 0 0.428300 -0.777296 -0.825186 11 6 0 0.428304 0.777331 -0.825151 12 1 0 3.358839 -0.000013 0.059401 13 1 0 0.402374 -1.185497 -1.840245 14 1 0 0.402351 1.185580 -1.840190 15 1 0 2.169732 -0.000014 1.403856 16 8 0 1.685558 -1.144934 -0.256318 17 8 0 1.685584 1.144933 -0.256312 18 6 0 -0.701521 0.777263 1.433545 19 1 0 0.207581 1.176775 1.894700 20 1 0 -1.548340 1.168343 2.006203 21 6 0 -0.701534 -0.777347 1.433499 22 1 0 -1.548361 -1.168446 2.006132 23 1 0 0.207562 -1.176902 1.894626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115155 1.1809852 1.0821701 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 676.8650522584 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\rs5215\Transition Structures\Exercise 2 Endo\exo product minimum b3lyp try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000587 -0.000001 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) = -500.584879973 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 -0.000069185 0.000045246 0.000038047 2 6 -0.000069447 -0.000045408 0.000038221 3 6 0.000071163 0.000032901 -0.000026307 4 6 0.000071121 -0.000033307 -0.000025633 5 1 -0.000000725 0.000009009 -0.000004489 6 1 -0.000000669 -0.000009002 -0.000004401 7 1 -0.000000193 0.000013345 0.000003615 8 1 -0.000000250 -0.000013306 0.000003495 9 6 -0.000227145 0.000000946 0.000209016 10 6 -0.000051882 0.000088533 -0.000018785 11 6 -0.000051589 -0.000088103 -0.000019636 12 1 0.000094202 0.000000286 -0.000026054 13 1 -0.000019400 -0.000013335 0.000027947 14 1 -0.000019681 0.000013758 0.000027695 15 1 0.000060003 -0.000000314 -0.000116277 16 8 0.000070553 0.000088931 -0.000085887 17 8 0.000071355 -0.000090378 -0.000084475 18 6 0.000002742 0.000059257 0.000021823 19 1 0.000043333 -0.000008727 -0.000009941 20 1 -0.000010277 -0.000010721 0.000020291 21 6 0.000003009 -0.000059268 0.000020921 22 1 -0.000010325 0.000010872 0.000020395 23 1 0.000043286 0.000008785 -0.000009582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227145 RMS 0.000057883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109884 RMS 0.000024798 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= -3.84D-06 DEPred=-3.89D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3001D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01254 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08876 0.09295 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14575 0.15988 Eigenvalues --- 0.16320 0.19028 0.20632 0.23356 0.24191 Eigenvalues --- 0.25471 0.25781 0.27738 0.27808 0.28787 Eigenvalues --- 0.29806 0.32402 0.32907 0.32941 0.32949 Eigenvalues --- 0.33157 0.33159 0.33287 0.33356 0.33848 Eigenvalues --- 0.34715 0.35324 0.36073 0.36215 0.36708 Eigenvalues --- 0.37038 0.39335 0.51076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01332620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01592 -0.01581 -0.00806 0.00795 Iteration 1 RMS(Cart)= 0.00022002 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 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 0.00000 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R11 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R12 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R13 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R14 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R15 2.66896 0.00009 0.00013 0.00019 0.00032 2.66927 R16 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R19 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R20 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R23 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R24 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R25 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 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 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A7 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A10 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A11 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A12 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A13 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A16 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A17 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93275 A18 1.89964 0.00004 -0.00001 0.00026 0.00024 1.89988 A19 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A20 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A21 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A22 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A23 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A24 1.89054 0.00000 -0.00004 0.00003 -0.00002 1.89053 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00009 0.00012 1.91045 A27 1.98782 0.00001 0.00001 0.00012 0.00012 1.98795 A28 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A29 1.83115 0.00002 0.00002 0.00003 0.00004 1.83119 A30 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A31 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A32 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A33 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A36 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86935 A37 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A38 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A41 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A44 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A45 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A46 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A47 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A48 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A49 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A50 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D6 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D7 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D8 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D9 2.12768 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D10 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D11 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D12 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D13 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D14 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D15 -2.12767 0.00002 0.00005 0.00027 0.00032 -2.12735 D16 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D17 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D18 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D19 -3.01929 -0.00002 -0.00002 -0.00014 -0.00016 -3.01945 D20 -3.11040 0.00000 0.00000 -0.00004 -0.00005 -3.11045 D21 -0.96323 0.00000 0.00009 -0.00012 -0.00004 -0.96327 D22 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D23 1.05298 -0.00001 0.00002 -0.00008 -0.00005 1.05292 D24 -3.08304 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D25 -0.99111 -0.00002 0.00001 -0.00011 -0.00011 -0.99122 D26 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D27 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D28 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D29 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D30 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D31 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D32 1.07838 0.00001 0.00003 0.00008 0.00010 1.07848 D33 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D34 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D35 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D36 -1.17199 0.00001 -0.00009 0.00020 0.00011 -1.17188 D37 3.01926 0.00002 0.00002 0.00016 0.00018 3.01944 D38 3.11039 0.00000 0.00000 0.00005 0.00006 3.11044 D39 0.96321 0.00000 -0.00009 0.00014 0.00005 0.96326 D40 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D41 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05294 D42 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D43 0.99108 0.00002 -0.00001 0.00013 0.00012 0.99120 D44 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D45 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D46 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D47 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D48 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D49 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D50 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D51 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D52 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07847 D53 -2.40311 0.00002 0.00021 -0.00043 -0.00022 -2.40333 D54 1.78143 -0.00004 -0.00004 -0.00086 -0.00090 1.78052 D55 -0.33333 0.00000 0.00006 -0.00053 -0.00047 -0.33380 D56 2.40314 -0.00002 -0.00021 0.00042 0.00021 2.40334 D57 -1.78140 0.00004 0.00004 0.00084 0.00089 -1.78051 D58 0.33335 0.00000 -0.00006 0.00052 0.00046 0.33382 D59 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D60 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12171 D61 2.14033 0.00001 0.00001 0.00008 0.00009 2.14042 D62 2.12167 0.00000 0.00006 0.00000 0.00006 2.12173 D63 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D64 -2.02120 0.00001 0.00007 0.00009 0.00016 -2.02104 D65 -2.14027 -0.00001 -0.00001 -0.00011 -0.00012 -2.14039 D66 2.02127 -0.00001 -0.00007 -0.00012 -0.00019 2.02107 D67 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D68 -1.89057 0.00001 -0.00003 0.00036 0.00034 -1.89023 D69 0.19956 0.00000 -0.00003 0.00032 0.00029 0.19985 D70 2.27781 0.00000 0.00001 0.00023 0.00024 2.27805 D71 1.89051 -0.00001 0.00003 -0.00034 -0.00031 1.89020 D72 -0.19962 0.00000 0.00003 -0.00029 -0.00026 -0.19988 D73 -2.27787 0.00000 -0.00001 -0.00020 -0.00021 -2.27808 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D76 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D77 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D78 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.09987 0.00001 -0.00005 0.00021 0.00016 2.10004 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001421 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.370731D-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(3,11) 1.5511 -DE/DX = 0.0 ! ! R8 R(3,18) 1.5541 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5511 -DE/DX = 0.0 ! ! R11 R(4,21) 1.5541 -DE/DX = 0.0 ! ! R12 R(9,12) 1.097 -DE/DX = -0.0001 ! ! R13 R(9,15) 1.1027 -DE/DX = -0.0001 ! ! R14 R(9,16) 1.4124 -DE/DX = 0.0001 ! ! R15 R(9,17) 1.4124 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.5546 -DE/DX = 0.0001 ! ! R17 R(10,13) 1.0944 -DE/DX = 0.0 ! ! R18 R(10,16) 1.4281 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0944 -DE/DX = 0.0 ! ! R20 R(11,17) 1.4281 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0949 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0945 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5546 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0945 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8864 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6977 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8864 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6977 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7395 -DE/DX = 0.0 ! ! A8 A(2,3,11) 106.3534 -DE/DX = 0.0 ! ! A9 A(2,3,18) 108.0652 -DE/DX = 0.0 ! ! A10 A(7,3,11) 109.9316 -DE/DX = 0.0 ! ! A11 A(7,3,18) 110.7442 -DE/DX = 0.0 ! ! A12 A(11,3,18) 108.8419 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7395 -DE/DX = 0.0 ! ! A14 A(1,4,10) 106.3539 -DE/DX = 0.0 ! ! A15 A(1,4,21) 108.0652 -DE/DX = 0.0 ! ! A16 A(8,4,10) 109.9318 -DE/DX = 0.0 ! ! A17 A(8,4,21) 110.7441 -DE/DX = 0.0 ! ! A18 A(10,4,21) 108.8414 -DE/DX = 0.0 ! ! A19 A(12,9,15) 109.3617 -DE/DX = 0.0001 ! ! A20 A(12,9,16) 109.0673 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.0669 -DE/DX = 0.0 ! ! A22 A(15,9,16) 110.4954 -DE/DX = 0.0 ! ! A23 A(15,9,17) 110.496 -DE/DX = 0.0 ! ! A24 A(16,9,17) 108.3202 -DE/DX = 0.0 ! ! A25 A(4,10,11) 109.5242 -DE/DX = 0.0 ! ! A26 A(4,10,13) 109.4541 -DE/DX = 0.0 ! ! A27 A(4,10,16) 113.8939 -DE/DX = 0.0 ! ! A28 A(11,10,13) 111.9021 -DE/DX = 0.0 ! ! A29 A(11,10,16) 104.917 -DE/DX = 0.0 ! ! A30 A(13,10,16) 107.1159 -DE/DX = 0.0 ! ! A31 A(3,11,10) 109.5241 -DE/DX = 0.0 ! ! A32 A(3,11,14) 109.4535 -DE/DX = 0.0 ! ! A33 A(3,11,17) 113.8949 -DE/DX = 0.0 ! ! A34 A(10,11,14) 111.9022 -DE/DX = 0.0 ! ! A35 A(10,11,17) 104.9169 -DE/DX = 0.0 ! ! A36 A(14,11,17) 107.1156 -DE/DX = 0.0 ! ! A37 A(9,16,10) 109.1092 -DE/DX = 0.0 ! ! A38 A(9,17,11) 109.1092 -DE/DX = 0.0 ! ! A39 A(3,18,19) 109.0097 -DE/DX = 0.0 ! ! A40 A(3,18,20) 108.9788 -DE/DX = 0.0 ! ! A41 A(3,18,21) 109.4864 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.9576 -DE/DX = 0.0 ! ! A43 A(19,18,21) 111.4023 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9354 -DE/DX = 0.0 ! ! A45 A(4,21,18) 109.4863 -DE/DX = 0.0 ! ! A46 A(4,21,22) 108.9788 -DE/DX = 0.0 ! ! A47 A(4,21,23) 109.0095 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9354 -DE/DX = 0.0 ! ! A49 A(18,21,23) 111.4023 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.9579 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.113 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.1129 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.5031 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -58.9588 -DE/DX = 0.0 ! ! D7 D(2,1,4,21) 57.7678 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.3626 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) 121.9069 -DE/DX = 0.0 ! ! D10 D(5,1,4,21) -121.3666 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 179.5028 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 58.9589 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) -57.768 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.3626 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -121.9064 -DE/DX = 0.0 ! ! D16 D(6,2,3,18) 121.3667 -DE/DX = 0.0 ! ! D17 D(2,3,11,10) -55.8751 -DE/DX = 0.0 ! ! D18 D(2,3,11,14) 67.1487 -DE/DX = 0.0 ! ! D19 D(2,3,11,17) -172.9928 -DE/DX = 0.0 ! ! D20 D(7,3,11,10) -178.213 -DE/DX = 0.0 ! ! D21 D(7,3,11,14) -55.1892 -DE/DX = 0.0 ! ! D22 D(7,3,11,17) 64.6692 -DE/DX = 0.0 ! ! D23 D(18,3,11,10) 60.3313 -DE/DX = 0.0 ! ! D24 D(18,3,11,14) -176.645 -DE/DX = 0.0 ! ! D25 D(18,3,11,17) -56.7865 -DE/DX = 0.0 ! ! D26 D(2,3,18,19) 176.8888 -DE/DX = 0.0 ! ! D27 D(2,3,18,20) -66.7067 -DE/DX = 0.0 ! ! D28 D(2,3,18,21) 54.7939 -DE/DX = 0.0 ! ! D29 D(7,3,18,19) -59.1721 -DE/DX = 0.0 ! ! D30 D(7,3,18,20) 57.2324 -DE/DX = 0.0 ! ! D31 D(7,3,18,21) 178.733 -DE/DX = 0.0 ! ! D32 D(11,3,18,19) 61.7864 -DE/DX = 0.0 ! ! D33 D(11,3,18,20) 178.191 -DE/DX = 0.0 ! ! D34 D(11,3,18,21) -60.3084 -DE/DX = 0.0 ! ! D35 D(1,4,10,11) 55.8736 -DE/DX = 0.0 ! ! D36 D(1,4,10,13) -67.1504 -DE/DX = 0.0 ! ! D37 D(1,4,10,16) 172.991 -DE/DX = 0.0 ! ! D38 D(8,4,10,11) 178.2119 -DE/DX = 0.0 ! ! D39 D(8,4,10,13) 55.188 -DE/DX = 0.0 ! ! D40 D(8,4,10,16) -64.6707 -DE/DX = 0.0 ! ! D41 D(21,4,10,11) -60.3327 -DE/DX = 0.0 ! ! D42 D(21,4,10,13) 176.6433 -DE/DX = 0.0 ! ! D43 D(21,4,10,16) 56.7847 -DE/DX = 0.0 ! ! D44 D(1,4,21,18) -54.794 -DE/DX = 0.0 ! ! D45 D(1,4,21,22) 66.7066 -DE/DX = 0.0 ! ! D46 D(1,4,21,23) -176.8887 -DE/DX = 0.0 ! ! D47 D(8,4,21,18) -178.7331 -DE/DX = 0.0 ! ! D48 D(8,4,21,22) -57.2325 -DE/DX = 0.0 ! ! D49 D(8,4,21,23) 59.1722 -DE/DX = 0.0 ! ! D50 D(10,4,21,18) 60.3086 -DE/DX = 0.0 ! ! D51 D(10,4,21,22) -178.1908 -DE/DX = 0.0 ! ! D52 D(10,4,21,23) -61.7861 -DE/DX = 0.0 ! ! D53 D(12,9,16,10) -137.6881 -DE/DX = 0.0 ! ! D54 D(15,9,16,10) 102.0683 -DE/DX = 0.0 ! ! D55 D(17,9,16,10) -19.0984 -DE/DX = 0.0 ! ! D56 D(12,9,17,11) 137.6897 -DE/DX = 0.0 ! ! D57 D(15,9,17,11) -102.0665 -DE/DX = 0.0 ! ! D58 D(16,9,17,11) 19.0998 -DE/DX = 0.0 ! ! D59 D(4,10,11,3) 0.001 -DE/DX = 0.0 ! ! D60 D(4,10,11,14) -121.5602 -DE/DX = 0.0 ! ! D61 D(4,10,11,17) 122.6316 -DE/DX = 0.0 ! ! D62 D(13,10,11,3) 121.5629 -DE/DX = 0.0 ! ! D63 D(13,10,11,14) 0.0017 -DE/DX = 0.0 ! ! D64 D(13,10,11,17) -115.8065 -DE/DX = 0.0 ! ! D65 D(16,10,11,3) -122.6286 -DE/DX = 0.0 ! ! D66 D(16,10,11,14) 115.8102 -DE/DX = 0.0 ! ! D67 D(16,10,11,17) 0.002 -DE/DX = 0.0 ! ! D68 D(4,10,16,9) -108.3214 -DE/DX = 0.0 ! ! D69 D(11,10,16,9) 11.4339 -DE/DX = 0.0 ! ! D70 D(13,10,16,9) 130.5089 -DE/DX = 0.0 ! ! D71 D(3,11,17,9) 108.3184 -DE/DX = 0.0 ! ! D72 D(10,11,17,9) -11.4373 -DE/DX = 0.0 ! ! D73 D(14,11,17,9) -130.5123 -DE/DX = 0.0 ! ! D74 D(3,18,21,4) 0.0001 -DE/DX = 0.0 ! ! D75 D(3,18,21,22) -120.3136 -DE/DX = 0.0 ! ! D76 D(3,18,21,23) 120.6502 -DE/DX = 0.0 ! ! D77 D(19,18,21,4) -120.6504 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 119.0359 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0003 -DE/DX = 0.0 ! ! D80 D(20,18,21,4) 120.3138 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -119.036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013875 0.669573 -0.665786 2 6 0 2.013850 -0.669950 -0.665486 3 6 0 0.791905 -1.295736 -0.025587 4 6 0 0.791956 1.295692 -0.026165 5 1 0 2.819610 1.275454 -1.072000 6 1 0 2.819559 -1.276045 -1.071431 7 1 0 0.816060 -2.389314 -0.047883 8 1 0 0.816155 2.389259 -0.048947 9 6 0 -2.296226 0.000089 0.306710 10 6 0 -0.432897 0.777138 -0.824224 11 6 0 -0.432920 -0.777489 -0.823890 12 1 0 -3.364453 0.000060 0.057172 13 1 0 -0.405809 1.185143 -1.839332 14 1 0 -0.405815 -1.185934 -1.838820 15 1 0 -2.176879 0.000306 1.402981 16 8 0 -1.690799 1.144900 -0.256861 17 8 0 -1.690853 -1.144966 -0.256414 18 6 0 0.694329 -0.776999 1.436093 19 1 0 -0.215302 -1.176412 1.896288 20 1 0 1.540490 -1.167979 2.009791 21 6 0 0.694361 0.777610 1.435747 22 1 0 1.540539 1.168810 2.009270 23 1 0 -0.215255 1.177265 1.895760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514671 0.000000 4 C 1.514670 2.401146 2.591428 0.000000 5 H 1.086881 2.144551 3.437672 2.281569 0.000000 6 H 2.144552 1.086881 2.281570 3.437671 2.551499 7 H 3.342657 2.184570 1.094072 3.685149 4.300413 8 H 2.184570 3.342656 3.685149 1.094072 2.510185 9 C 4.468885 4.468878 3.365432 3.365452 5.449695 10 C 2.454255 2.847074 2.536684 1.551149 3.299774 11 C 2.847067 2.454249 1.551149 2.536685 3.854230 12 H 5.467845 5.467841 4.354451 4.354463 6.414381 13 H 2.738228 3.267114 3.298325 2.175877 3.316667 14 H 3.267080 2.738198 2.175869 3.298309 4.129141 15 H 4.721243 4.721229 3.540368 3.540405 5.719828 16 O 3.757362 4.145489 3.489127 2.498006 4.585334 17 O 4.145497 3.757366 2.498019 3.489150 5.183424 18 C 2.872571 2.483793 1.554064 2.538460 3.875553 19 H 3.865373 3.433410 2.173087 3.289634 4.902354 20 H 3.280152 2.762102 2.172433 3.282544 4.135692 21 C 2.483794 2.872570 2.538459 1.554066 3.324655 22 H 2.762102 3.280149 3.282541 2.172434 3.337907 23 H 3.433408 3.865371 3.289631 2.173085 4.245898 6 7 8 9 10 6 H 0.000000 7 H 2.510185 0.000000 8 H 4.300413 4.778573 0.000000 9 C 5.449684 3.939709 3.939739 0.000000 10 C 3.854237 3.491277 2.181770 2.314047 0.000000 11 C 3.299766 2.181769 3.491278 2.314043 1.554628 12 H 6.414374 4.816309 4.816328 1.096986 3.158279 13 H 4.129179 4.180789 2.479632 3.095727 1.094370 14 H 3.316631 2.479628 4.180773 3.095740 2.209930 15 H 5.719806 4.095482 4.095540 1.102748 2.933494 16 O 5.183419 4.338050 2.806507 1.412355 1.428099 17 O 4.585330 2.806510 4.338074 1.412352 2.366294 18 C 3.324654 2.194667 3.499339 3.289801 2.965639 19 H 4.245900 2.512895 4.190686 2.870741 3.356321 20 H 3.337908 2.500096 4.173368 4.357207 3.963506 21 C 3.875553 3.499340 2.194667 3.289814 2.525506 22 H 4.135689 4.173367 2.500097 4.357222 3.475132 23 H 4.902352 4.190685 2.512892 2.870760 2.757859 11 12 13 14 15 11 C 0.000000 12 H 3.158281 0.000000 13 H 2.209928 3.708735 0.000000 14 H 1.094369 3.708761 2.371076 0.000000 15 H 2.933482 1.794864 3.879835 3.879834 0.000000 16 O 2.366297 2.051924 2.038881 3.096218 2.073992 17 O 1.428098 2.051916 3.096187 2.038875 2.073997 18 C 2.525513 4.356484 3.973501 3.478879 2.974749 19 H 2.757873 3.831916 4.423583 3.739976 2.340042 20 H 3.475137 5.406986 4.913350 4.312799 3.943595 21 C 2.965647 4.356492 3.478879 3.973498 2.974776 22 H 3.963511 5.406996 4.312804 4.913340 3.943626 23 H 3.356328 3.831927 3.739958 4.423586 2.340092 16 17 18 19 20 16 O 0.000000 17 O 2.289866 0.000000 18 C 3.499803 2.947723 0.000000 19 H 3.493082 2.610050 1.094869 0.000000 20 H 4.574751 3.946871 1.094524 1.759477 0.000000 21 C 2.947679 3.499851 1.554609 2.204039 2.197903 22 H 3.946830 4.574798 2.197902 2.931861 2.336788 23 H 2.609991 3.493136 2.204038 2.353676 2.931861 21 22 23 21 C 0.000000 22 H 1.094524 0.000000 23 H 1.094869 1.759480 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 -2.018653 -0.669730 -0.669558 2 6 0 -2.018643 0.669793 -0.669515 3 6 0 -0.797436 1.295716 -0.028344 4 6 0 -0.797457 -1.295711 -0.028424 5 1 0 -2.823917 -1.275699 -1.076573 6 1 0 -2.823897 1.275800 -1.076496 7 1 0 -0.821579 2.389290 -0.050879 8 1 0 -0.821617 -2.389283 -0.051022 9 6 0 2.290329 -0.000007 0.307722 10 6 0 0.428300 -0.777296 -0.825186 11 6 0 0.428304 0.777331 -0.825151 12 1 0 3.358839 -0.000013 0.059401 13 1 0 0.402374 -1.185497 -1.840245 14 1 0 0.402351 1.185580 -1.840190 15 1 0 2.169732 -0.000014 1.403856 16 8 0 1.685558 -1.144934 -0.256318 17 8 0 1.685584 1.144933 -0.256312 18 6 0 -0.701521 0.777263 1.433545 19 1 0 0.207581 1.176775 1.894700 20 1 0 -1.548340 1.168343 2.006203 21 6 0 -0.701534 -0.777347 1.433499 22 1 0 -1.548361 -1.168446 2.006132 23 1 0 0.207562 -1.176902 1.894626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115155 1.1809852 1.0821701 ********************************************************************** 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 -0.43796 -0.43332 -0.40530 -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 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 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 0.71088 0.71142 0.76824 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 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978393 0.654522 -0.051475 0.345819 0.366283 -0.047069 2 C 0.654522 4.978398 0.345816 -0.051475 -0.047069 0.366283 3 C -0.051475 0.345816 5.070549 0.009582 0.005506 -0.041981 4 C 0.345819 -0.051475 0.009582 5.070544 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592960 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592960 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.000127 -0.000127 0.001076 0.001077 0.000001 0.000001 10 C -0.033693 -0.017402 -0.048200 0.347118 0.002220 0.000008 11 C -0.017402 -0.033693 0.347118 -0.048200 0.000008 0.002220 12 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 13 H 0.002431 0.001584 0.003266 -0.063393 0.000333 0.000010 14 H 0.001584 0.002431 -0.063395 0.003266 0.000010 0.000333 15 H -0.000110 -0.000110 0.002674 0.002674 0.000000 0.000000 16 O 0.002474 0.000846 -0.001099 -0.045178 -0.000051 0.000003 17 O 0.000846 0.002474 -0.045176 -0.001098 0.000003 -0.000051 18 C -0.033367 -0.025714 0.345633 -0.039856 -0.000176 0.003483 19 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 20 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 21 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 22 H -0.004798 0.002125 0.001613 -0.030501 0.000493 -0.000003 23 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.000127 -0.033693 -0.017402 0.000015 2 C -0.035311 0.006776 -0.000127 -0.017402 -0.033693 0.000015 3 C 0.370090 -0.000011 0.001076 -0.048200 0.347118 -0.000426 4 C -0.000011 0.370090 0.001077 0.347118 -0.048200 -0.000426 5 H -0.000131 -0.005881 0.000001 0.002220 0.000008 0.000000 6 H -0.005881 -0.000131 0.000001 0.000008 0.002220 0.000000 7 H 0.610101 0.000000 -0.000360 0.005517 -0.036973 -0.000002 8 H 0.000000 0.610101 -0.000360 -0.036973 0.005516 -0.000002 9 C -0.000360 -0.000360 4.641954 -0.057770 -0.057770 0.373221 10 C 0.005517 -0.036973 -0.057770 4.895962 0.330847 0.002829 11 C -0.036973 0.005516 -0.057770 0.330847 4.895958 0.002830 12 H -0.000002 -0.000002 0.373221 0.002829 0.002830 0.617899 13 H -0.000168 -0.004994 0.005694 0.375348 -0.036499 0.000248 14 H -0.004994 -0.000168 0.005694 -0.036498 0.375348 0.000248 15 H 0.000073 0.000073 0.352791 0.002014 0.002013 -0.073484 16 O -0.000074 0.000839 0.264206 0.227046 -0.032036 -0.033602 17 O 0.000839 -0.000074 0.264209 -0.032037 0.227048 -0.033602 18 C -0.040577 0.005162 0.000602 -0.024581 -0.025786 0.000148 19 H -0.001200 -0.000134 -0.000480 0.002526 -0.009895 0.000119 20 H -0.002393 -0.000145 0.000015 0.000201 0.004510 -0.000002 21 C 0.005162 -0.040577 0.000602 -0.025786 -0.024581 0.000148 22 H -0.000145 -0.002393 0.000015 0.004510 0.000201 -0.000002 23 H -0.000134 -0.001200 -0.000480 -0.009895 0.002526 0.000119 13 14 15 16 17 18 1 C 0.002431 0.001584 -0.000110 0.002474 0.000846 -0.033367 2 C 0.001584 0.002431 -0.000110 0.000846 0.002474 -0.025714 3 C 0.003266 -0.063395 0.002674 -0.001099 -0.045176 0.345633 4 C -0.063393 0.003266 0.002674 -0.045178 -0.001098 -0.039856 5 H 0.000333 0.000010 0.000000 -0.000051 0.000003 -0.000176 6 H 0.000010 0.000333 0.000000 0.000003 -0.000051 0.003483 7 H -0.000168 -0.004994 0.000073 -0.000074 0.000839 -0.040577 8 H -0.004994 -0.000168 0.000073 0.000839 -0.000074 0.005162 9 C 0.005694 0.005694 0.352791 0.264206 0.264209 0.000602 10 C 0.375348 -0.036498 0.002014 0.227046 -0.032037 -0.024581 11 C -0.036499 0.375348 0.002013 -0.032036 0.227048 -0.025786 12 H 0.000248 0.000248 -0.073484 -0.033602 -0.033602 0.000148 13 H 0.615013 -0.006016 -0.000608 -0.042461 0.002697 0.000110 14 H -0.006016 0.615012 -0.000608 0.002697 -0.042461 0.006121 15 H -0.000608 -0.000608 0.701774 -0.053404 -0.053403 -0.001133 16 O -0.042461 0.002697 -0.053404 8.257479 -0.048506 0.000883 17 O 0.002697 -0.042461 -0.053403 -0.048506 8.257473 -0.001634 18 C 0.000110 0.006121 -0.001133 0.000883 -0.001634 5.086297 19 H -0.000040 0.000255 0.000190 -0.000390 0.009463 0.362107 20 H 0.000008 -0.000159 0.000022 -0.000019 0.000158 0.368588 21 C 0.006121 0.000110 -0.001133 -0.001634 0.000883 0.357693 22 H -0.000159 0.000008 0.000022 0.000158 -0.000019 -0.030335 23 H 0.000255 -0.000040 0.000190 0.009464 -0.000389 -0.032808 19 20 21 22 23 1 C 0.000880 0.002125 -0.025714 -0.004798 0.005132 2 C 0.005132 -0.004798 -0.033367 0.002125 0.000880 3 C -0.033509 -0.030500 -0.039856 0.001613 0.001503 4 C 0.001503 0.001613 0.345633 -0.030501 -0.033509 5 H 0.000019 -0.000003 0.003483 0.000493 -0.000181 6 H -0.000181 0.000493 -0.000176 -0.000003 0.000019 7 H -0.001200 -0.002393 0.005162 -0.000145 -0.000134 8 H -0.000134 -0.000145 -0.040577 -0.002393 -0.001200 9 C -0.000480 0.000015 0.000602 0.000015 -0.000480 10 C 0.002526 0.000201 -0.025786 0.004510 -0.009895 11 C -0.009895 0.004510 -0.024581 0.000201 0.002526 12 H 0.000119 -0.000002 0.000148 -0.000002 0.000119 13 H -0.000040 0.000008 0.006121 -0.000159 0.000255 14 H 0.000255 -0.000159 0.000110 0.000008 -0.000040 15 H 0.000190 0.000022 -0.001133 0.000022 0.000190 16 O -0.000390 -0.000019 -0.001634 0.000158 0.009464 17 O 0.009463 0.000158 0.000883 -0.000019 -0.000389 18 C 0.362107 0.368588 0.357693 -0.030335 -0.032808 19 H 0.587262 -0.035696 -0.032808 0.004162 -0.009996 20 H -0.035696 0.591211 -0.030335 -0.010652 0.004162 21 C -0.032808 -0.030335 5.086298 0.368588 0.362107 22 H 0.004162 -0.010652 0.368588 0.591211 -0.035696 23 H -0.009996 0.004162 0.362107 -0.035696 0.587259 Mulliken charges: 1 1 C -0.118214 2 C -0.118215 3 C -0.148797 4 C -0.148797 5 H 0.130734 6 H 0.130734 7 H 0.129801 8 H 0.129801 9 C 0.206318 10 C 0.126690 11 C 0.126691 12 H 0.143708 13 H 0.141224 14 H 0.141224 15 H 0.119483 16 O -0.507642 17 O -0.507640 18 C -0.280859 19 H 0.150711 20 H 0.141595 21 C -0.280858 22 H 0.141595 23 H 0.150713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012519 3 C -0.018997 4 C -0.018996 9 C 0.469509 10 C 0.267914 11 C 0.267915 16 O -0.507642 17 O -0.507640 18 C 0.011447 21 C 0.011450 Electronic spatial extent (au): = 1323.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= 2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3782 XY= -0.0001 XZ= 2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0232 YYY= 0.0003 ZZZ= -2.8509 XYY= -8.7965 XXY= -0.0002 XXZ= 1.5944 XZZ= 5.9708 YZZ= -0.0001 YYZ= -2.2179 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7023 YYYY= -446.1384 ZZZZ= -383.2105 XXXY= -0.0008 XXXZ= 18.3452 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0003 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0001 YYXZ= 4.0965 ZZXY= 0.0002 N-N= 6.768650522584D+02 E-N=-2.518922327707D+03 KE= 4.960157385367D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|RS5215|19- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,2.0138750736,0.6695728212,-0.665 7859431|C,2.0138495709,-0.6699498729,-0.6654859162|C,0.7919047999,-1.2 957355243,-0.0255866145|C,0.7919564746,1.2956919642,-0.0261650557|H,2. 819609578,1.2754543858,-1.0720004392|H,2.8195592908,-1.2760446417,-1.0 714313424|H,0.8160599716,-2.3893139117,-0.0478833356|H,0.8161554974,2. 3892592471,-0.0489468619|C,-2.2962260652,0.0000888223,0.3067101893|C,- 0.4328970764,0.7771381268,-0.8242242012|C,-0.4329200685,-0.7774894411, -0.8238901667|H,-3.3644526798,0.0000600719,0.0571717152|H,-0.405809286 4,1.185142634,-1.8393320587|H,-0.4058147436,-1.1859337185,-1.838820271 7|H,-2.1768787265,0.0003059316,1.4029813269|O,-1.6907991401,1.14489979 9,-0.2568606895|O,-1.6908525909,-1.1449662493,-0.2564139671|C,0.694329 146,-0.7769990103,1.4360928138|H,-0.2153023016,-1.1764115326,1.8962877 194|H,1.540490076,-1.1679786873,2.0097908854|C,0.6943612007,0.77761034 53,1.4357472548|H,1.540539262,1.168809694,2.0092698062|H,-0.2152552625 ,1.1772647467,1.8957601525||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .58488|RMSD=8.159e-009|RMSF=5.788e-005|Dipole=0.5490109,-0.0000068,0.0 426798|Quadrupole=0.3170472,-1.3379204,1.0208733,-0.0003895,-1.6733229 ,0.0004519|PG=C01 [X(C9H12O2)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 5 minutes 55.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 14:28:25 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\rs5215\Transition Structures\Exercise 2 Endo\exo product minimum b3lyp try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138750736,0.6695728212,-0.6657859431 C,0,2.0138495709,-0.6699498729,-0.6654859162 C,0,0.7919047999,-1.2957355243,-0.0255866145 C,0,0.7919564746,1.2956919642,-0.0261650557 H,0,2.819609578,1.2754543858,-1.0720004392 H,0,2.8195592908,-1.2760446417,-1.0714313424 H,0,0.8160599716,-2.3893139117,-0.0478833356 H,0,0.8161554974,2.3892592471,-0.0489468619 C,0,-2.2962260652,0.0000888223,0.3067101893 C,0,-0.4328970764,0.7771381268,-0.8242242012 C,0,-0.4329200685,-0.7774894411,-0.8238901667 H,0,-3.3644526798,0.0000600719,0.0571717152 H,0,-0.4058092864,1.185142634,-1.8393320587 H,0,-0.4058147436,-1.1859337185,-1.8388202717 H,0,-2.1768787265,0.0003059316,1.4029813269 O,0,-1.6907991401,1.144899799,-0.2568606895 O,0,-1.6908525909,-1.1449662493,-0.2564139671 C,0,0.694329146,-0.7769990103,1.4360928138 H,0,-0.2153023016,-1.1764115326,1.8962877194 H,0,1.540490076,-1.1679786873,2.0097908854 C,0,0.6943612007,0.7776103453,1.4357472548 H,0,1.540539262,1.168809694,2.0092698062 H,0,-0.2152552625,1.1772647467,1.8957601525 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(3,11) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.097 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.1027 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4124 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5546 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.4281 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5546 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0945 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8864 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6977 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8864 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6977 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7395 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 106.3534 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 108.0652 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 109.9316 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 110.7442 calculate D2E/DX2 analytically ! ! A12 A(11,3,18) 108.8419 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7395 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 106.3539 calculate D2E/DX2 analytically ! ! A15 A(1,4,21) 108.0652 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 109.9318 calculate D2E/DX2 analytically ! ! A17 A(8,4,21) 110.7441 calculate D2E/DX2 analytically ! ! A18 A(10,4,21) 108.8414 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 109.3617 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 109.0673 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 109.0669 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 110.4954 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 110.496 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 108.3202 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 109.5242 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 109.4541 calculate D2E/DX2 analytically ! ! A27 A(4,10,16) 113.8939 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 111.9021 calculate D2E/DX2 analytically ! ! A29 A(11,10,16) 104.917 calculate D2E/DX2 analytically ! ! A30 A(13,10,16) 107.1159 calculate D2E/DX2 analytically ! ! A31 A(3,11,10) 109.5241 calculate D2E/DX2 analytically ! ! A32 A(3,11,14) 109.4535 calculate D2E/DX2 analytically ! ! A33 A(3,11,17) 113.8949 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 111.9022 calculate D2E/DX2 analytically ! ! A35 A(10,11,17) 104.9169 calculate D2E/DX2 analytically ! ! A36 A(14,11,17) 107.1156 calculate D2E/DX2 analytically ! ! A37 A(9,16,10) 109.1092 calculate D2E/DX2 analytically ! ! A38 A(9,17,11) 109.1092 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 109.0097 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 108.9788 calculate D2E/DX2 analytically ! ! A41 A(3,18,21) 109.4864 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.9576 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 111.4023 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9354 calculate D2E/DX2 analytically ! ! A45 A(4,21,18) 109.4863 calculate D2E/DX2 analytically ! ! A46 A(4,21,22) 108.9788 calculate D2E/DX2 analytically ! ! A47 A(4,21,23) 109.0095 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9354 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 111.4023 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.9579 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.113 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.1129 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.5031 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -58.9588 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,21) 57.7678 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.3626 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 121.9069 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,21) -121.3666 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 179.5028 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 58.9589 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) -57.768 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.3626 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -121.9064 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,18) 121.3667 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -55.8751 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,14) 67.1487 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,17) -172.9928 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) -178.213 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,14) -55.1892 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,17) 64.6692 calculate D2E/DX2 analytically ! ! D23 D(18,3,11,10) 60.3313 calculate D2E/DX2 analytically ! ! D24 D(18,3,11,14) -176.645 calculate D2E/DX2 analytically ! ! D25 D(18,3,11,17) -56.7865 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 176.8888 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -66.7067 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,21) 54.7939 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,19) -59.1721 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,20) 57.2324 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,21) 178.733 calculate D2E/DX2 analytically ! ! D32 D(11,3,18,19) 61.7864 calculate D2E/DX2 analytically ! ! D33 D(11,3,18,20) 178.191 calculate D2E/DX2 analytically ! ! D34 D(11,3,18,21) -60.3084 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,11) 55.8736 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,13) -67.1504 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,16) 172.991 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,11) 178.2119 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,13) 55.188 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,16) -64.6707 calculate D2E/DX2 analytically ! ! D41 D(21,4,10,11) -60.3327 calculate D2E/DX2 analytically ! ! D42 D(21,4,10,13) 176.6433 calculate D2E/DX2 analytically ! ! D43 D(21,4,10,16) 56.7847 calculate D2E/DX2 analytically ! ! D44 D(1,4,21,18) -54.794 calculate D2E/DX2 analytically ! ! D45 D(1,4,21,22) 66.7066 calculate D2E/DX2 analytically ! ! D46 D(1,4,21,23) -176.8887 calculate D2E/DX2 analytically ! ! D47 D(8,4,21,18) -178.7331 calculate D2E/DX2 analytically ! ! D48 D(8,4,21,22) -57.2325 calculate D2E/DX2 analytically ! ! D49 D(8,4,21,23) 59.1722 calculate D2E/DX2 analytically ! ! D50 D(10,4,21,18) 60.3086 calculate D2E/DX2 analytically ! ! D51 D(10,4,21,22) -178.1908 calculate D2E/DX2 analytically ! ! D52 D(10,4,21,23) -61.7861 calculate D2E/DX2 analytically ! ! D53 D(12,9,16,10) -137.6881 calculate D2E/DX2 analytically ! ! D54 D(15,9,16,10) 102.0683 calculate D2E/DX2 analytically ! ! D55 D(17,9,16,10) -19.0984 calculate D2E/DX2 analytically ! ! D56 D(12,9,17,11) 137.6897 calculate D2E/DX2 analytically ! ! D57 D(15,9,17,11) -102.0665 calculate D2E/DX2 analytically ! ! D58 D(16,9,17,11) 19.0998 calculate D2E/DX2 analytically ! ! D59 D(4,10,11,3) 0.001 calculate D2E/DX2 analytically ! ! D60 D(4,10,11,14) -121.5602 calculate D2E/DX2 analytically ! ! D61 D(4,10,11,17) 122.6316 calculate D2E/DX2 analytically ! ! D62 D(13,10,11,3) 121.5629 calculate D2E/DX2 analytically ! ! D63 D(13,10,11,14) 0.0017 calculate D2E/DX2 analytically ! ! D64 D(13,10,11,17) -115.8065 calculate D2E/DX2 analytically ! ! D65 D(16,10,11,3) -122.6286 calculate D2E/DX2 analytically ! ! D66 D(16,10,11,14) 115.8102 calculate D2E/DX2 analytically ! ! D67 D(16,10,11,17) 0.002 calculate D2E/DX2 analytically ! ! D68 D(4,10,16,9) -108.3214 calculate D2E/DX2 analytically ! ! D69 D(11,10,16,9) 11.4339 calculate D2E/DX2 analytically ! ! D70 D(13,10,16,9) 130.5089 calculate D2E/DX2 analytically ! ! D71 D(3,11,17,9) 108.3184 calculate D2E/DX2 analytically ! ! D72 D(10,11,17,9) -11.4373 calculate D2E/DX2 analytically ! ! D73 D(14,11,17,9) -130.5123 calculate D2E/DX2 analytically ! ! D74 D(3,18,21,4) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(3,18,21,22) -120.3136 calculate D2E/DX2 analytically ! ! D76 D(3,18,21,23) 120.6502 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,4) -120.6504 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 119.0359 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0003 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,4) 120.3138 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0001 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -119.036 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 2.013875 0.669573 -0.665786 2 6 0 2.013850 -0.669950 -0.665486 3 6 0 0.791905 -1.295736 -0.025587 4 6 0 0.791956 1.295692 -0.026165 5 1 0 2.819610 1.275454 -1.072000 6 1 0 2.819559 -1.276045 -1.071431 7 1 0 0.816060 -2.389314 -0.047883 8 1 0 0.816155 2.389259 -0.048947 9 6 0 -2.296226 0.000089 0.306710 10 6 0 -0.432897 0.777138 -0.824224 11 6 0 -0.432920 -0.777489 -0.823890 12 1 0 -3.364453 0.000060 0.057172 13 1 0 -0.405809 1.185143 -1.839332 14 1 0 -0.405815 -1.185934 -1.838820 15 1 0 -2.176879 0.000306 1.402981 16 8 0 -1.690799 1.144900 -0.256861 17 8 0 -1.690853 -1.144966 -0.256414 18 6 0 0.694329 -0.776999 1.436093 19 1 0 -0.215302 -1.176412 1.896288 20 1 0 1.540490 -1.167979 2.009791 21 6 0 0.694361 0.777610 1.435747 22 1 0 1.540539 1.168810 2.009270 23 1 0 -0.215255 1.177265 1.895760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514671 0.000000 4 C 1.514670 2.401146 2.591428 0.000000 5 H 1.086881 2.144551 3.437672 2.281569 0.000000 6 H 2.144552 1.086881 2.281570 3.437671 2.551499 7 H 3.342657 2.184570 1.094072 3.685149 4.300413 8 H 2.184570 3.342656 3.685149 1.094072 2.510185 9 C 4.468885 4.468878 3.365432 3.365452 5.449695 10 C 2.454255 2.847074 2.536684 1.551149 3.299774 11 C 2.847067 2.454249 1.551149 2.536685 3.854230 12 H 5.467845 5.467841 4.354451 4.354463 6.414381 13 H 2.738228 3.267114 3.298325 2.175877 3.316667 14 H 3.267080 2.738198 2.175869 3.298309 4.129141 15 H 4.721243 4.721229 3.540368 3.540405 5.719828 16 O 3.757362 4.145489 3.489127 2.498006 4.585334 17 O 4.145497 3.757366 2.498019 3.489150 5.183424 18 C 2.872571 2.483793 1.554064 2.538460 3.875553 19 H 3.865373 3.433410 2.173087 3.289634 4.902354 20 H 3.280152 2.762102 2.172433 3.282544 4.135692 21 C 2.483794 2.872570 2.538459 1.554066 3.324655 22 H 2.762102 3.280149 3.282541 2.172434 3.337907 23 H 3.433408 3.865371 3.289631 2.173085 4.245898 6 7 8 9 10 6 H 0.000000 7 H 2.510185 0.000000 8 H 4.300413 4.778573 0.000000 9 C 5.449684 3.939709 3.939739 0.000000 10 C 3.854237 3.491277 2.181770 2.314047 0.000000 11 C 3.299766 2.181769 3.491278 2.314043 1.554628 12 H 6.414374 4.816309 4.816328 1.096986 3.158279 13 H 4.129179 4.180789 2.479632 3.095727 1.094370 14 H 3.316631 2.479628 4.180773 3.095740 2.209930 15 H 5.719806 4.095482 4.095540 1.102748 2.933494 16 O 5.183419 4.338050 2.806507 1.412355 1.428099 17 O 4.585330 2.806510 4.338074 1.412352 2.366294 18 C 3.324654 2.194667 3.499339 3.289801 2.965639 19 H 4.245900 2.512895 4.190686 2.870741 3.356321 20 H 3.337908 2.500096 4.173368 4.357207 3.963506 21 C 3.875553 3.499340 2.194667 3.289814 2.525506 22 H 4.135689 4.173367 2.500097 4.357222 3.475132 23 H 4.902352 4.190685 2.512892 2.870760 2.757859 11 12 13 14 15 11 C 0.000000 12 H 3.158281 0.000000 13 H 2.209928 3.708735 0.000000 14 H 1.094369 3.708761 2.371076 0.000000 15 H 2.933482 1.794864 3.879835 3.879834 0.000000 16 O 2.366297 2.051924 2.038881 3.096218 2.073992 17 O 1.428098 2.051916 3.096187 2.038875 2.073997 18 C 2.525513 4.356484 3.973501 3.478879 2.974749 19 H 2.757873 3.831916 4.423583 3.739976 2.340042 20 H 3.475137 5.406986 4.913350 4.312799 3.943595 21 C 2.965647 4.356492 3.478879 3.973498 2.974776 22 H 3.963511 5.406996 4.312804 4.913340 3.943626 23 H 3.356328 3.831927 3.739958 4.423586 2.340092 16 17 18 19 20 16 O 0.000000 17 O 2.289866 0.000000 18 C 3.499803 2.947723 0.000000 19 H 3.493082 2.610050 1.094869 0.000000 20 H 4.574751 3.946871 1.094524 1.759477 0.000000 21 C 2.947679 3.499851 1.554609 2.204039 2.197903 22 H 3.946830 4.574798 2.197902 2.931861 2.336788 23 H 2.609991 3.493136 2.204038 2.353676 2.931861 21 22 23 21 C 0.000000 22 H 1.094524 0.000000 23 H 1.094869 1.759480 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 -2.018653 -0.669730 -0.669558 2 6 0 -2.018643 0.669793 -0.669515 3 6 0 -0.797436 1.295716 -0.028344 4 6 0 -0.797457 -1.295711 -0.028424 5 1 0 -2.823917 -1.275699 -1.076573 6 1 0 -2.823897 1.275800 -1.076496 7 1 0 -0.821579 2.389290 -0.050879 8 1 0 -0.821617 -2.389283 -0.051022 9 6 0 2.290329 -0.000007 0.307722 10 6 0 0.428300 -0.777296 -0.825186 11 6 0 0.428304 0.777331 -0.825151 12 1 0 3.358839 -0.000013 0.059401 13 1 0 0.402374 -1.185497 -1.840245 14 1 0 0.402351 1.185580 -1.840190 15 1 0 2.169732 -0.000014 1.403856 16 8 0 1.685558 -1.144934 -0.256318 17 8 0 1.685584 1.144933 -0.256312 18 6 0 -0.701521 0.777263 1.433545 19 1 0 0.207581 1.176775 1.894700 20 1 0 -1.548340 1.168343 2.006203 21 6 0 -0.701534 -0.777347 1.433499 22 1 0 -1.548361 -1.168446 2.006132 23 1 0 0.207562 -1.176902 1.894626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115155 1.1809852 1.0821701 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 676.8650522584 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\rs5215\Transition Structures\Exercise 2 Endo\exo product minimum b3lyp try 1.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) = -500.584879973 A.U. after 1 cycles NFock= 1 Conv=0.32D-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. 55 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= 2.00D-13 5.76D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 404 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 -0.43796 -0.43332 -0.40530 -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 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 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 0.71088 0.71142 0.76824 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 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978392 0.654522 -0.051475 0.345819 0.366283 -0.047069 2 C 0.654522 4.978397 0.345816 -0.051475 -0.047069 0.366283 3 C -0.051475 0.345816 5.070549 0.009582 0.005506 -0.041981 4 C 0.345819 -0.051475 0.009582 5.070545 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592960 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592960 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.000127 -0.000127 0.001076 0.001077 0.000001 0.000001 10 C -0.033693 -0.017402 -0.048200 0.347118 0.002220 0.000008 11 C -0.017402 -0.033693 0.347118 -0.048200 0.000008 0.002220 12 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 13 H 0.002431 0.001584 0.003266 -0.063393 0.000333 0.000010 14 H 0.001584 0.002431 -0.063395 0.003266 0.000010 0.000333 15 H -0.000110 -0.000110 0.002674 0.002674 0.000000 0.000000 16 O 0.002474 0.000846 -0.001099 -0.045178 -0.000051 0.000003 17 O 0.000846 0.002474 -0.045176 -0.001098 0.000003 -0.000051 18 C -0.033367 -0.025714 0.345632 -0.039856 -0.000176 0.003483 19 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 20 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 21 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 22 H -0.004798 0.002125 0.001613 -0.030501 0.000493 -0.000003 23 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.000127 -0.033693 -0.017402 0.000015 2 C -0.035311 0.006776 -0.000127 -0.017402 -0.033693 0.000015 3 C 0.370090 -0.000011 0.001076 -0.048200 0.347118 -0.000426 4 C -0.000011 0.370090 0.001077 0.347118 -0.048200 -0.000426 5 H -0.000131 -0.005881 0.000001 0.002220 0.000008 0.000000 6 H -0.005881 -0.000131 0.000001 0.000008 0.002220 0.000000 7 H 0.610101 0.000000 -0.000360 0.005517 -0.036973 -0.000002 8 H 0.000000 0.610101 -0.000360 -0.036973 0.005516 -0.000002 9 C -0.000360 -0.000360 4.641953 -0.057770 -0.057770 0.373221 10 C 0.005517 -0.036973 -0.057770 4.895961 0.330848 0.002829 11 C -0.036973 0.005516 -0.057770 0.330848 4.895958 0.002830 12 H -0.000002 -0.000002 0.373221 0.002829 0.002830 0.617899 13 H -0.000168 -0.004994 0.005694 0.375348 -0.036499 0.000248 14 H -0.004994 -0.000168 0.005694 -0.036498 0.375348 0.000248 15 H 0.000073 0.000073 0.352791 0.002014 0.002013 -0.073484 16 O -0.000074 0.000839 0.264206 0.227046 -0.032036 -0.033602 17 O 0.000839 -0.000074 0.264209 -0.032037 0.227048 -0.033602 18 C -0.040577 0.005162 0.000602 -0.024581 -0.025786 0.000148 19 H -0.001200 -0.000134 -0.000480 0.002526 -0.009895 0.000119 20 H -0.002393 -0.000145 0.000015 0.000201 0.004510 -0.000002 21 C 0.005162 -0.040577 0.000602 -0.025786 -0.024581 0.000148 22 H -0.000145 -0.002393 0.000015 0.004510 0.000201 -0.000002 23 H -0.000134 -0.001200 -0.000480 -0.009895 0.002526 0.000119 13 14 15 16 17 18 1 C 0.002431 0.001584 -0.000110 0.002474 0.000846 -0.033367 2 C 0.001584 0.002431 -0.000110 0.000846 0.002474 -0.025714 3 C 0.003266 -0.063395 0.002674 -0.001099 -0.045176 0.345632 4 C -0.063393 0.003266 0.002674 -0.045178 -0.001098 -0.039856 5 H 0.000333 0.000010 0.000000 -0.000051 0.000003 -0.000176 6 H 0.000010 0.000333 0.000000 0.000003 -0.000051 0.003483 7 H -0.000168 -0.004994 0.000073 -0.000074 0.000839 -0.040577 8 H -0.004994 -0.000168 0.000073 0.000839 -0.000074 0.005162 9 C 0.005694 0.005694 0.352791 0.264206 0.264209 0.000602 10 C 0.375348 -0.036498 0.002014 0.227046 -0.032037 -0.024581 11 C -0.036499 0.375348 0.002013 -0.032036 0.227048 -0.025786 12 H 0.000248 0.000248 -0.073484 -0.033602 -0.033602 0.000148 13 H 0.615013 -0.006016 -0.000608 -0.042461 0.002697 0.000110 14 H -0.006016 0.615012 -0.000608 0.002697 -0.042461 0.006121 15 H -0.000608 -0.000608 0.701774 -0.053404 -0.053403 -0.001133 16 O -0.042461 0.002697 -0.053404 8.257479 -0.048506 0.000883 17 O 0.002697 -0.042461 -0.053403 -0.048506 8.257473 -0.001634 18 C 0.000110 0.006121 -0.001133 0.000883 -0.001634 5.086297 19 H -0.000040 0.000255 0.000190 -0.000390 0.009463 0.362107 20 H 0.000008 -0.000159 0.000022 -0.000019 0.000158 0.368588 21 C 0.006121 0.000110 -0.001133 -0.001634 0.000883 0.357693 22 H -0.000159 0.000008 0.000022 0.000158 -0.000019 -0.030335 23 H 0.000255 -0.000040 0.000190 0.009464 -0.000389 -0.032808 19 20 21 22 23 1 C 0.000880 0.002125 -0.025714 -0.004798 0.005132 2 C 0.005132 -0.004798 -0.033367 0.002125 0.000880 3 C -0.033509 -0.030500 -0.039856 0.001613 0.001503 4 C 0.001503 0.001613 0.345633 -0.030501 -0.033509 5 H 0.000019 -0.000003 0.003483 0.000493 -0.000181 6 H -0.000181 0.000493 -0.000176 -0.000003 0.000019 7 H -0.001200 -0.002393 0.005162 -0.000145 -0.000134 8 H -0.000134 -0.000145 -0.040577 -0.002393 -0.001200 9 C -0.000480 0.000015 0.000602 0.000015 -0.000480 10 C 0.002526 0.000201 -0.025786 0.004510 -0.009895 11 C -0.009895 0.004510 -0.024581 0.000201 0.002526 12 H 0.000119 -0.000002 0.000148 -0.000002 0.000119 13 H -0.000040 0.000008 0.006121 -0.000159 0.000255 14 H 0.000255 -0.000159 0.000110 0.000008 -0.000040 15 H 0.000190 0.000022 -0.001133 0.000022 0.000190 16 O -0.000390 -0.000019 -0.001634 0.000158 0.009464 17 O 0.009463 0.000158 0.000883 -0.000019 -0.000389 18 C 0.362107 0.368588 0.357693 -0.030335 -0.032808 19 H 0.587262 -0.035696 -0.032808 0.004162 -0.009996 20 H -0.035696 0.591211 -0.030335 -0.010652 0.004162 21 C -0.032808 -0.030335 5.086298 0.368588 0.362107 22 H 0.004162 -0.010652 0.368588 0.591211 -0.035696 23 H -0.009996 0.004162 0.362107 -0.035696 0.587259 Mulliken charges: 1 1 C -0.118213 2 C -0.118215 3 C -0.148798 4 C -0.148798 5 H 0.130734 6 H 0.130734 7 H 0.129801 8 H 0.129801 9 C 0.206319 10 C 0.126690 11 C 0.126691 12 H 0.143707 13 H 0.141224 14 H 0.141224 15 H 0.119483 16 O -0.507642 17 O -0.507640 18 C -0.280859 19 H 0.150711 20 H 0.141595 21 C -0.280858 22 H 0.141595 23 H 0.150713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012519 3 C -0.018997 4 C -0.018997 9 C 0.469509 10 C 0.267914 11 C 0.267915 16 O -0.507642 17 O -0.507640 18 C 0.011447 21 C 0.011450 APT charges: 1 1 C -0.029105 2 C -0.029107 3 C 0.045596 4 C 0.045599 5 H 0.006839 6 H 0.006839 7 H -0.046242 8 H -0.046242 9 C 0.841422 10 C 0.439907 11 C 0.439912 12 H -0.075994 13 H -0.066555 14 H -0.066552 15 H -0.105722 16 O -0.690651 17 O -0.690652 18 C 0.072402 19 H -0.023016 20 H -0.039032 21 C 0.072401 22 H -0.039032 23 H -0.023013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.022268 3 C -0.000646 4 C -0.000643 9 C 0.659706 10 C 0.373352 11 C 0.373359 16 O -0.690651 17 O -0.690652 18 C 0.010354 21 C 0.010356 Electronic spatial extent (au): = 1323.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= 2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= -0.0001 XZ= 2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0232 YYY= 0.0003 ZZZ= -2.8509 XYY= -8.7965 XXY= -0.0002 XXZ= 1.5944 XZZ= 5.9708 YZZ= -0.0001 YYZ= -2.2179 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7024 YYYY= -446.1384 ZZZZ= -383.2105 XXXY= -0.0008 XXXZ= 18.3452 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0003 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0001 YYXZ= 4.0965 ZZXY= 0.0002 N-N= 6.768650522584D+02 E-N=-2.518922327436D+03 KE= 4.960157381433D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.747 0.001 114.202 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 --- -9.0959 -1.7194 -0.0009 -0.0006 -0.0003 6.7492 Low frequencies --- 109.2856 159.5286 236.6401 Diagonal vibrational polarizability: 12.0991981 3.4683852 9.7988988 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 -- 109.2838 159.5266 236.6394 Red. masses -- 5.2671 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4601 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 0.00 0.16 0.00 -0.20 0.00 0.19 0.06 0.00 -0.10 10 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 11 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 12 1 0.00 0.06 0.00 -0.10 0.00 0.64 0.07 0.00 -0.02 13 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 -0.14 0.01 0.07 14 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 -0.14 -0.01 0.07 15 1 0.00 0.42 0.00 -0.66 0.00 0.14 -0.03 0.00 -0.11 16 8 -0.06 0.04 0.30 0.04 0.02 -0.10 0.10 0.01 -0.16 17 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 0.10 -0.01 -0.16 18 6 0.08 -0.14 0.05 0.04 0.00 0.00 -0.21 0.00 0.12 19 1 0.13 -0.25 0.04 0.03 0.01 0.01 -0.28 -0.01 0.28 20 1 0.14 -0.10 0.11 0.03 -0.01 0.00 -0.30 0.01 -0.02 21 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 -0.21 0.00 0.12 22 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 -0.30 -0.01 -0.02 23 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 -0.28 0.01 0.28 4 5 6 A A A Frequencies -- 250.3995 349.9547 366.8576 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 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 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 10 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 11 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 12 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 13 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 14 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 15 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 16 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 17 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 18 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 19 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 20 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 21 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 22 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 23 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 7 8 9 A A A Frequencies -- 397.2789 489.1124 584.4446 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9166 0.3600 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 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 10 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 11 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 12 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 13 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 14 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 15 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 16 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 17 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 18 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 19 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 20 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 21 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 22 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 23 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 10 11 12 A A A Frequencies -- 621.1115 638.8541 717.0259 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2621 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 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 10 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 11 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 12 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 13 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 14 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 15 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 16 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 17 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 18 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 19 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 20 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 21 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 22 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 23 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 13 14 15 A A A Frequencies -- 744.0029 793.4599 797.3700 Red. masses -- 9.8961 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2186 5.1106 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 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 10 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 11 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 12 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 13 1 -0.03 0.05 0.05 -0.01 0.16 0.18 -0.17 0.25 0.13 14 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 15 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 16 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 17 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 18 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 19 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 20 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 21 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 22 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 23 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 16 17 18 A A A Frequencies -- 832.7668 835.2466 870.3140 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4253 4.5305 7.1574 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 10 6 0.02 0.00 -0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 11 6 0.02 0.00 -0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 12 1 0.00 0.00 0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 13 1 -0.01 -0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 14 1 -0.01 0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 16 8 -0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 17 8 -0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 18 6 -0.10 -0.05 -0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 19 1 0.19 -0.34 -0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 20 1 0.23 0.28 0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 21 6 -0.10 0.05 -0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 22 1 0.23 -0.28 0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 23 1 0.19 0.34 -0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 19 20 21 A A A Frequencies -- 952.4236 962.5354 964.1256 Red. masses -- 2.2591 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9542 0.2371 0.0042 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 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 10 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 11 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 12 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 13 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 14 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 15 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 16 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 17 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 18 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 19 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 20 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 21 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 22 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 23 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 22 23 24 A A A Frequencies -- 987.5935 999.4915 1025.1733 Red. masses -- 2.7321 4.8962 4.5443 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0446 16.5769 10.8243 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 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 10 6 -0.09 -0.05 -0.05 -0.25 0.09 -0.12 0.14 -0.08 -0.11 11 6 0.09 -0.05 0.05 -0.25 -0.09 -0.12 -0.14 -0.08 0.11 12 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.31 0.00 13 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 14 1 0.27 -0.01 0.06 -0.34 -0.06 -0.10 -0.30 -0.20 0.07 15 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 16 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 17 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 18 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 19 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.13 -0.04 20 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 21 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 22 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 23 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.13 0.04 25 26 27 A A A Frequencies -- 1029.8098 1052.1464 1066.6788 Red. masses -- 2.4748 2.1470 3.1890 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0644 1.0818 11.8217 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 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 10 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 11 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 12 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 13 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 14 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 15 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 16 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 17 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 18 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 19 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 20 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 21 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 22 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 23 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 28 29 30 A A A Frequencies -- 1092.5905 1117.5053 1138.1815 Red. masses -- 2.8446 2.7904 2.1699 Frc consts -- 2.0007 2.0532 1.6562 IR Inten -- 24.3540 12.6064 130.2303 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 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 10 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 11 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 12 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 13 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 14 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 15 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 16 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 17 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 18 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 19 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 20 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 21 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 22 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 23 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 31 32 33 A A A Frequencies -- 1155.0903 1169.3510 1191.2053 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6732 IR Inten -- 26.5487 8.3614 111.0550 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 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 10 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 11 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 12 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.37 0.00 0.62 13 1 -0.04 -0.23 0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 14 1 -0.04 0.23 0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 15 1 0.29 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 16 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 17 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 18 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 19 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.04 20 1 0.00 -0.05 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 21 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.05 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 23 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.04 34 35 36 A A A Frequencies -- 1208.3871 1219.2457 1268.6879 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 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 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 11 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 12 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 13 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 14 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 15 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 18 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 19 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 20 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 21 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 22 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 23 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 37 38 39 A A A Frequencies -- 1289.1733 1303.4477 1326.1228 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0149 0.5970 0.2785 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 11 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 12 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 13 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 14 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 15 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 16 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 17 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 18 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 19 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 20 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 21 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 22 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 23 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 40 41 42 A A A Frequencies -- 1338.2129 1348.1793 1372.8912 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 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 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 11 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 12 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 13 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 14 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 15 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 16 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 17 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 18 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 19 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 20 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 21 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 22 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 23 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 43 44 45 A A A Frequencies -- 1379.6282 1394.4745 1397.2935 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2755 0.2829 1.3804 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 11 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 12 1 0.02 0.00 0.03 0.00 0.20 0.00 0.02 0.00 0.04 13 1 0.57 -0.06 0.04 0.51 0.13 -0.05 0.42 0.14 -0.09 14 1 0.57 0.06 0.04 -0.51 0.13 0.05 0.42 -0.14 -0.09 15 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 16 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 17 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 18 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 19 1 0.01 -0.13 0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 20 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 21 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 22 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 23 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 46 47 48 A A A Frequencies -- 1410.5448 1458.1023 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1215 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 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 10 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 11 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 12 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 13 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 14 1 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 18 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 19 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 20 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 21 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 22 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 23 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 49 50 51 A A A Frequencies -- 1540.9177 1590.5972 1688.6056 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4805 4.9337 1.0689 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 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 13 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 14 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 15 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 19 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 20 1 0.32 0.24 0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 21 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 22 1 0.32 -0.24 0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 23 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 52 53 54 A A A Frequencies -- 2982.3851 3066.3923 3068.2207 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8283 16.5061 90.0775 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 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 13 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 14 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 15 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 23 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4808 3076.0742 3087.0834 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7480 33.6935 75.0525 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 11 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 13 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 14 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 19 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 20 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 21 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 22 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 23 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 58 59 60 A A A Frequencies -- 3095.8728 3099.6183 3100.3839 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2321 0.1993 5.4654 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 13 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 14 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 19 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 20 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 21 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 22 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 23 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 61 62 63 A A A Frequencies -- 3119.0326 3183.2214 3205.5119 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4647 8.3747 31.6066 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.42 0.18 -0.21 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204711528.165791667.70565 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 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): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.4 (Joules/Mol) 125.67719 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.52 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.48 4422.05 4425.78 4441.62 4454.26 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 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= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.788 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 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 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 0.849176D-77 -77.071002 -177.462541 Total V=0 0.112436D+16 15.050906 34.655992 Vib (Bot) 0.212805D-90 -90.672019 -208.780038 Vib (Bot) 1 0.187441D+01 0.272865 0.628295 Vib (Bot) 2 0.126747D+01 0.102937 0.237022 Vib (Bot) 3 0.829867D+00 -0.080991 -0.186489 Vib (Bot) 4 0.779294D+00 -0.108299 -0.249367 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497328D+00 -0.303357 -0.698506 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339256D+00 -0.469472 -1.081000 Vib (Bot) 9 0.259568D+00 -0.585748 -1.348735 Vib (V=0) 0.281767D+02 1.449890 3.338494 Vib (V=0) 1 0.243995D+01 0.387382 0.891979 Vib (V=0) 2 0.186253D+01 0.270102 0.621934 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186662 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069162 0.000045176 0.000038043 2 6 -0.000069421 -0.000045331 0.000038214 3 6 0.000071173 0.000032903 -0.000026364 4 6 0.000071136 -0.000033310 -0.000025694 5 1 -0.000000739 0.000009009 -0.000004477 6 1 -0.000000680 -0.000009005 -0.000004391 7 1 -0.000000193 0.000013329 0.000003629 8 1 -0.000000252 -0.000013291 0.000003509 9 6 -0.000227134 0.000000940 0.000208995 10 6 -0.000051895 0.000088488 -0.000018812 11 6 -0.000051611 -0.000088057 -0.000019661 12 1 0.000094221 0.000000286 -0.000026049 13 1 -0.000019390 -0.000013331 0.000027960 14 1 -0.000019670 0.000013753 0.000027707 15 1 0.000060002 -0.000000313 -0.000116284 16 8 0.000070526 0.000088875 -0.000085856 17 8 0.000071329 -0.000090319 -0.000084445 18 6 0.000002729 0.000059231 0.000021863 19 1 0.000043334 -0.000008723 -0.000009946 20 1 -0.000010269 -0.000010721 0.000020291 21 6 0.000002998 -0.000059240 0.000020959 22 1 -0.000010318 0.000010871 0.000020395 23 1 0.000043287 0.000008780 -0.000009587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227134 RMS 0.000057874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109892 RMS 0.000024794 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 0.00384 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 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32071 Eigenvalues --- 0.33358 0.33479 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= 72.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055868 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000015 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 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R12 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R13 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R14 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R15 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R16 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R19 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R20 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R23 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R24 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R25 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 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 2.16223 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 0.00003 0.00003 1.96770 A8 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A10 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A11 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A12 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A13 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.85622 0.00000 0.00000 -0.00012 -0.00012 1.85611 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A16 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A17 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A18 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A19 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A20 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A21 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A22 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A23 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A24 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91033 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98782 0.00001 0.00000 0.00043 0.00043 1.98825 A28 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A29 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A30 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A31 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A32 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A33 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.83115 0.00002 0.00000 -0.00001 -0.00001 1.83113 A36 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A37 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A38 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A39 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A40 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A41 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A44 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A47 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A48 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A49 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A50 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D6 -1.02902 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D7 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D8 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D9 2.12768 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D10 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D11 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D12 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D13 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D14 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D15 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D16 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D17 -0.97520 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D18 1.17197 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D19 -3.01929 -0.00002 0.00000 -0.00029 -0.00029 -3.01958 D20 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D21 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D22 1.12869 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D23 1.05298 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D24 -3.08304 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D25 -0.99111 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D26 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D27 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D28 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D29 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D30 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D31 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D32 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D33 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D34 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D35 0.97518 0.00000 0.00000 0.00017 0.00017 0.97534 D36 -1.17199 0.00001 0.00000 0.00032 0.00032 -1.17167 D37 3.01926 0.00002 0.00000 0.00032 0.00032 3.01958 D38 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D39 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D40 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12847 D41 -1.05300 0.00001 0.00000 0.00011 0.00011 -1.05290 D42 3.08301 0.00001 0.00000 0.00026 0.00026 3.08327 D43 0.99108 0.00002 0.00000 0.00027 0.00026 0.99134 D44 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D45 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D46 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D47 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D48 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D49 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D50 1.05258 0.00001 0.00000 -0.00002 -0.00002 1.05257 D51 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D52 -1.07837 -0.00001 0.00000 -0.00025 -0.00025 -1.07862 D53 -2.40311 0.00002 0.00000 -0.00193 -0.00193 -2.40504 D54 1.78143 -0.00004 0.00000 -0.00281 -0.00281 1.77862 D55 -0.33333 0.00000 0.00000 -0.00238 -0.00238 -0.33571 D56 2.40314 -0.00002 0.00000 0.00190 0.00190 2.40504 D57 -1.78140 0.00004 0.00000 0.00278 0.00278 -1.77862 D58 0.33335 0.00000 0.00000 0.00236 0.00236 0.33571 D59 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D60 -2.12163 0.00000 0.00000 0.00013 0.00013 -2.12149 D61 2.14033 0.00001 0.00000 0.00039 0.00039 2.14072 D62 2.12167 0.00000 0.00000 -0.00018 -0.00018 2.12149 D63 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D64 -2.02120 0.00001 0.00000 0.00023 0.00023 -2.02097 D65 -2.14027 -0.00001 0.00000 -0.00045 -0.00045 -2.14072 D66 2.02127 -0.00001 0.00000 -0.00030 -0.00030 2.02097 D67 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D68 -1.89057 0.00001 0.00000 0.00139 0.00139 -1.88918 D69 0.19956 0.00000 0.00000 0.00145 0.00145 0.20101 D70 2.27781 0.00000 0.00000 0.00131 0.00131 2.27912 D71 1.89051 -0.00001 0.00000 -0.00133 -0.00133 1.88918 D72 -0.19962 0.00000 0.00000 -0.00139 -0.00139 -0.20101 D73 -2.27787 0.00000 0.00000 -0.00125 -0.00125 -2.27912 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D76 2.10574 0.00000 0.00000 0.00005 0.00005 2.10580 D77 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D78 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 Item Value Threshold Converged? 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2,-0.00001087,-0.00002040,-0.00004329,-0.00000878,0.00000959|||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 14:38:10 2017.