Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6296. 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 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_m in_dft.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 -0.60025 -0.67069 1.4697 C -0.60025 0.67068 1.4697 C -0.72392 1.30238 0.09897 C -2.0403 0.77327 -0.53631 C -2.0403 -0.77326 -0.53631 C -0.72392 -1.30238 0.09896 H -0.70693 2.40844 0.14464 H -0.52203 1.30957 2.33468 H -0.52203 -1.30959 2.33466 H -2.90163 1.15586 0.03948 H -2.15664 1.16541 -1.56038 H -2.90163 -1.15585 0.03948 H -2.15664 -1.16539 -1.56039 H -0.70693 -2.40844 0.14462 C 2.32545 0. 0.33494 C 0.42767 0.77934 -0.80263 C 0.42767 -0.77933 -0.80264 H 2.10724 0. 1.41219 H 0.40478 1.23377 -1.81084 H 0.40479 -1.23376 -1.81085 H 3.38831 0. 0.05823 O 1.72239 -1.15209 -0.28324 O 1.72239 1.15209 -0.28324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,9) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,7) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5465 estimate D2E/DX2 ! ! R10 R(4,10) 1.1044 estimate D2E/DX2 ! ! R11 R(4,11) 1.1027 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,12) 1.1044 estimate D2E/DX2 ! ! R14 R(5,13) 1.1027 estimate D2E/DX2 ! ! R15 R(6,14) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4398 estimate D2E/DX2 ! ! R20 R(15,23) 1.4398 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.654 estimate D2E/DX2 ! ! A2 A(2,1,9) 126.3393 estimate D2E/DX2 ! ! A3 A(6,1,9) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.654 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3393 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2829 estimate D2E/DX2 ! ! A8 A(2,3,7) 112.2188 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.9291 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.7094 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.022 estimate D2E/DX2 ! ! A12 A(7,3,16) 110.425 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9001 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2359 estimate D2E/DX2 ! ! A15 A(3,4,11) 110.3541 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.268 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.8303 estimate D2E/DX2 ! ! A18 A(10,4,11) 106.1817 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9001 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.268 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.8303 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.2359 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.3541 estimate D2E/DX2 ! ! A24 A(12,5,13) 106.1818 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2828 estimate D2E/DX2 ! ! A26 A(1,6,14) 112.219 estimate D2E/DX2 ! ! A27 A(1,6,17) 108.929 estimate D2E/DX2 ! ! A28 A(5,6,14) 111.7093 estimate D2E/DX2 ! ! A29 A(5,6,17) 106.0221 estimate D2E/DX2 ! ! A30 A(14,6,17) 110.4249 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0439 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7331 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7332 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2869 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2868 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2892 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.6784 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0486 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.6575 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2569 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9603 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9073 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.6784 estimate D2E/DX2 ! ! A44 A(6,17,20) 112.0487 estimate D2E/DX2 ! ! A45 A(6,17,22) 111.6571 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2569 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9604 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9075 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8701 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8701 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9884 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9883 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6537 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.2838 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 56.6949 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 122.357 estimate D2E/DX2 ! ! D9 D(9,1,6,14) -0.7055 estimate D2E/DX2 ! ! D10 D(9,1,6,17) -123.2944 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6538 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.2836 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6947 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.357 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 0.7056 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.2945 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7437 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.3548 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -177.2684 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -178.12 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -57.0215 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 59.3553 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5399 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.3617 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -60.9849 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 53.7732 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2327 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -62.139 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -61.3931 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.6009 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -177.3054 estimate D2E/DX2 ! ! D32 D(7,3,16,17) 177.4353 estimate D2E/DX2 ! ! D33 D(7,3,16,19) -54.5707 estimate D2E/DX2 ! ! D34 D(7,3,16,23) 61.523 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D36 D(3,4,5,12) 120.4762 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -122.2429 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4766 estimate D2E/DX2 ! ! D39 D(10,4,5,12) -0.0003 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.2807 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 122.2425 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -117.2811 estimate D2E/DX2 ! ! D43 D(11,4,5,13) -0.0002 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7438 estimate D2E/DX2 ! ! D45 D(4,5,6,14) 178.1202 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -61.5396 estimate D2E/DX2 ! ! D47 D(12,5,6,1) -66.3545 estimate D2E/DX2 ! ! D48 D(12,5,6,14) 57.0219 estimate D2E/DX2 ! ! D49 D(12,5,6,17) 177.3621 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 177.2687 estimate D2E/DX2 ! ! D51 D(13,5,6,14) -59.355 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 60.9852 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -53.7734 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 178.2324 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 62.1388 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 61.3929 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -66.6013 estimate D2E/DX2 ! ! D58 D(5,6,17,22) 177.3051 estimate D2E/DX2 ! ! D59 D(14,6,17,16) -177.4355 estimate D2E/DX2 ! ! D60 D(14,6,17,20) 54.5704 estimate D2E/DX2 ! ! D61 D(14,6,17,22) -61.5233 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.2064 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.9128 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.3827 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.2061 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.9131 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.383 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0001 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.758 estimate D2E/DX2 ! ! D70 D(3,16,17,22) -120.0828 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.7577 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0002 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1594 estimate D2E/DX2 ! ! D74 D(23,16,17,6) 120.0834 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1587 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0004 estimate D2E/DX2 ! ! D77 D(3,16,23,15) 103.9082 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8512 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.1326 estimate D2E/DX2 ! ! D80 D(6,17,22,15) -103.9088 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8505 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.132 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 -0.600246 -0.670693 1.469695 2 6 0 -0.600246 0.670680 1.469701 3 6 0 -0.723915 1.302375 0.098969 4 6 0 -2.040299 0.773265 -0.536307 5 6 0 -2.040301 -0.773258 -0.536312 6 6 0 -0.723917 -1.302376 0.098957 7 1 0 -0.706929 2.408438 0.144639 8 1 0 -0.522029 1.309570 2.334675 9 1 0 -0.522029 -1.309591 2.334663 10 1 0 -2.901633 1.155858 0.039481 11 1 0 -2.156636 1.165405 -1.560384 12 1 0 -2.901634 -1.155852 0.039478 13 1 0 -2.156643 -1.165391 -1.560390 14 1 0 -0.706933 -2.408439 0.144615 15 6 0 2.325448 -0.000001 0.334942 16 6 0 0.427668 0.779337 -0.802629 17 6 0 0.427668 -0.779331 -0.802635 18 1 0 2.107238 -0.000001 1.412186 19 1 0 0.404784 1.233768 -1.810836 20 1 0 0.404788 -1.233755 -1.810845 21 1 0 3.388306 -0.000003 0.058230 22 8 0 1.722385 -1.152092 -0.283237 23 8 0 1.722389 1.152092 -0.283238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405656 1.514344 0.000000 4 C 2.860561 2.471507 1.554477 0.000000 5 C 2.471506 2.860560 2.538643 1.546523 0.000000 6 C 1.514345 2.405657 2.604751 2.538643 1.554477 7 H 3.353834 2.187915 1.107136 2.217060 3.516357 8 H 2.162348 1.078183 2.244814 3.291702 3.858224 9 H 1.078183 2.162348 3.444046 3.858225 3.291702 10 H 3.267749 2.752691 2.183452 1.104448 2.189730 11 H 3.869753 3.442168 2.196566 1.102743 2.195603 12 H 2.752687 3.267743 3.284643 2.189730 1.104449 13 H 3.442167 3.869752 3.300917 2.195602 1.102742 14 H 2.187917 3.353835 3.711134 3.516356 2.217059 15 C 3.208922 3.208921 3.324226 4.518491 4.518492 16 C 2.884900 2.496377 1.553252 2.482302 2.927857 17 C 2.496376 2.884900 2.544117 2.927857 2.482305 18 H 2.789911 2.789909 3.381738 4.647217 4.647220 19 H 3.924148 3.476935 2.219465 2.795517 3.410426 20 H 3.476935 3.924149 3.369468 3.410429 2.795524 21 H 4.283761 4.283762 4.313723 5.515539 5.515540 22 O 2.949429 3.433643 3.486384 4.234245 3.790167 23 O 3.433650 2.949438 2.480538 3.790168 4.234248 6 7 8 9 10 6 C 0.000000 7 H 3.711134 0.000000 8 H 3.444046 2.457225 0.000000 9 H 2.244814 4.319043 2.619161 0.000000 10 H 3.284646 2.529178 3.309692 4.124174 0.000000 11 H 3.300915 2.560056 4.226607 4.895808 1.764846 12 H 2.183451 4.187117 4.124167 3.309687 2.311710 13 H 2.196566 4.216758 4.895807 4.226606 2.915955 14 H 1.107135 4.816877 4.319044 2.457227 4.187120 15 C 3.324229 3.877126 3.717800 3.717800 5.361500 16 C 2.544118 2.199681 3.320504 3.886920 3.454730 17 C 1.553252 3.513760 3.886920 3.320503 3.941873 18 H 3.381744 3.914944 3.078800 3.078804 5.320631 19 H 3.369466 2.537644 4.248528 4.951042 3.789741 20 H 2.219466 4.280818 4.951043 4.248527 4.479551 21 H 4.313724 4.751737 4.710404 4.710402 6.395287 22 O 2.480534 4.331515 4.236819 3.451898 5.178062 23 O 3.486388 2.768225 3.451910 4.236827 4.635271 11 12 13 14 15 11 H 0.000000 12 H 2.915959 0.000000 13 H 2.330796 1.764846 0.000000 14 H 4.216755 2.529178 2.560053 0.000000 15 C 5.003949 5.361499 5.003954 3.877129 0.000000 16 C 2.720637 3.941872 3.321872 3.513760 2.345848 17 C 3.321868 3.454732 2.720643 2.199681 2.345849 18 H 5.326816 5.320631 5.326821 3.914954 1.099122 19 H 2.574543 4.479547 3.518465 4.280815 3.132970 20 H 3.518464 3.789748 2.574554 2.537643 3.132968 21 H 5.892747 6.395286 5.892751 4.751737 1.098288 22 O 4.695604 4.635268 4.083890 2.768222 1.439842 23 O 4.083885 5.178063 4.695608 4.331518 1.439842 16 17 18 19 20 16 C 0.000000 17 C 1.558668 0.000000 18 H 2.886820 2.886822 0.000000 19 H 1.106125 2.251568 3.848169 0.000000 20 H 2.251569 1.106125 3.848170 2.467523 0.000000 21 H 3.180224 3.180223 1.863956 3.730550 3.730545 22 O 2.382536 1.443959 2.085638 3.124413 2.018989 23 O 1.443958 2.382534 2.085639 2.018987 3.124407 21 22 23 21 H 0.000000 22 O 2.054070 0.000000 23 O 2.054070 2.304184 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 -0.600246 -0.670693 1.469695 2 6 0 -0.600246 0.670680 1.469701 3 6 0 -0.723915 1.302375 0.098969 4 6 0 -2.040299 0.773265 -0.536307 5 6 0 -2.040301 -0.773258 -0.536312 6 6 0 -0.723917 -1.302376 0.098957 7 1 0 -0.706929 2.408438 0.144639 8 1 0 -0.522029 1.309570 2.334675 9 1 0 -0.522029 -1.309591 2.334663 10 1 0 -2.901633 1.155858 0.039481 11 1 0 -2.156636 1.165405 -1.560384 12 1 0 -2.901634 -1.155852 0.039478 13 1 0 -2.156643 -1.165391 -1.560390 14 1 0 -0.706933 -2.408439 0.144615 15 6 0 2.325448 -0.000001 0.334942 16 6 0 0.427668 0.779337 -0.802629 17 6 0 0.427668 -0.779331 -0.802635 18 1 0 2.107238 -0.000001 1.412186 19 1 0 0.404784 1.233768 -1.810836 20 1 0 0.404788 -1.233755 -1.810845 21 1 0 3.388306 -0.000003 0.058230 22 8 0 1.722385 -1.152092 -0.283237 23 8 0 1.722389 1.152092 -0.283238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270399 1.1691673 1.0616869 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 673.4255095936 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= 8.88D-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=164757868. 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) = -500.580889365 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97506 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49607 -0.47692 Alpha occ. eigenvalues -- -0.46107 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38816 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31706 -0.30649 -0.30443 -0.26331 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12095 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18345 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23266 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28711 0.30584 0.34320 0.40804 Alpha virt. eigenvalues -- 0.41239 0.48274 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80423 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89106 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97225 0.98340 1.01668 Alpha virt. eigenvalues -- 1.06257 1.10896 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21361 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39411 1.39425 1.47817 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58539 1.62198 1.64341 1.68480 1.70440 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75288 1.76035 Alpha virt. eigenvalues -- 1.80427 1.82722 1.83031 1.86329 1.86759 Alpha virt. eigenvalues -- 1.92187 1.95442 1.96257 1.96590 1.98466 Alpha virt. eigenvalues -- 2.02647 2.03321 2.05965 2.06125 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13540 2.20953 2.22001 2.22773 Alpha virt. eigenvalues -- 2.24045 2.27075 2.29014 2.30068 2.36067 Alpha virt. eigenvalues -- 2.39366 2.40479 2.43591 2.43874 2.46805 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59419 2.61454 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69379 2.69575 2.70091 2.74811 Alpha virt. eigenvalues -- 2.77605 2.84217 2.86887 2.89218 2.92711 Alpha virt. eigenvalues -- 2.97418 3.13484 4.00087 4.17347 4.18052 Alpha virt. eigenvalues -- 4.26864 4.30014 4.42969 4.43198 4.56437 Alpha virt. eigenvalues -- 4.56632 4.71909 4.98238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947623 0.660057 -0.042524 -0.031478 -0.031763 0.358594 2 C 0.660057 4.947623 0.358594 -0.031763 -0.031478 -0.042524 3 C -0.042524 0.358594 5.078222 0.324319 -0.043307 0.006096 4 C -0.031478 -0.031763 0.324319 5.119565 0.350663 -0.043307 5 C -0.031763 -0.031478 -0.043307 0.350663 5.119565 0.324319 6 C 0.358594 -0.042524 0.006096 -0.043307 0.324319 5.078221 7 H 0.005950 -0.036216 0.369029 -0.035480 0.005142 0.000119 8 H -0.046766 0.369106 -0.044143 0.003128 -0.000074 0.005173 9 H 0.369106 -0.046766 0.005173 -0.000074 0.003128 -0.044143 10 H 0.002185 -0.004830 -0.025617 0.365771 -0.031501 0.001584 11 H 0.000989 0.005332 -0.035456 0.360643 -0.033265 0.001162 12 H -0.004830 0.002185 0.001584 -0.031501 0.365771 -0.025617 13 H 0.005332 0.000989 0.001162 -0.033265 0.360643 -0.035456 14 H -0.036216 0.005950 0.000119 0.005142 -0.035480 0.369029 15 C -0.000446 -0.000446 -0.000431 -0.000067 -0.000067 -0.000431 16 C -0.027358 -0.026572 0.340659 -0.036241 -0.015263 -0.047073 17 C -0.026572 -0.027358 -0.047073 -0.015263 -0.036241 0.340660 18 H 0.001987 0.001987 0.002877 -0.000109 -0.000109 0.002877 19 H 0.000678 0.005473 -0.057028 0.000329 0.000281 0.002811 20 H 0.005473 0.000678 0.002811 0.000281 0.000329 -0.057028 21 H 0.000436 0.000436 -0.000393 0.000013 0.000013 -0.000393 22 O 0.005854 -0.001085 0.000026 0.000216 0.002987 -0.050869 23 O -0.001085 0.005854 -0.050868 0.002987 0.000216 0.000026 7 8 9 10 11 12 1 C 0.005950 -0.046766 0.369106 0.002185 0.000989 -0.004830 2 C -0.036216 0.369106 -0.046766 -0.004830 0.005332 0.002185 3 C 0.369029 -0.044143 0.005173 -0.025617 -0.035456 0.001584 4 C -0.035480 0.003128 -0.000074 0.365771 0.360643 -0.031501 5 C 0.005142 -0.000074 0.003128 -0.031501 -0.033265 0.365771 6 C 0.000119 0.005173 -0.044143 0.001584 0.001162 -0.025617 7 H 0.605002 -0.005898 -0.000128 -0.002447 -0.001911 -0.000131 8 H -0.005898 0.589128 -0.006060 0.000595 -0.000189 -0.000019 9 H -0.000128 -0.006060 0.589128 -0.000019 0.000019 0.000595 10 H -0.002447 0.000595 -0.000019 0.590345 -0.037342 -0.010915 11 H -0.001911 -0.000189 0.000019 -0.037342 0.608069 0.004491 12 H -0.000131 -0.000019 0.000595 -0.010915 0.004491 0.590346 13 H -0.000145 0.000019 -0.000189 0.004491 -0.008949 -0.037342 14 H 0.000002 -0.000128 -0.005898 -0.000131 -0.000145 -0.002446 15 C -0.000358 -0.000157 -0.000157 0.000002 -0.000004 0.000002 16 C -0.035642 0.002318 0.000100 0.003857 -0.004650 0.000212 17 C 0.005011 0.000100 0.002318 0.000212 0.001407 0.003857 18 H 0.000106 0.000419 0.000419 0.000002 -0.000003 0.000002 19 H -0.003874 -0.000168 0.000017 -0.000217 0.005100 0.000020 20 H -0.000145 0.000017 -0.000168 0.000020 -0.000351 -0.000217 21 H -0.000002 -0.000003 -0.000003 0.000000 0.000000 0.000000 22 O -0.000059 -0.000030 0.000197 0.000001 0.000001 -0.000063 23 O 0.000563 0.000197 -0.000030 -0.000063 0.000057 0.000001 13 14 15 16 17 18 1 C 0.005332 -0.036216 -0.000446 -0.027358 -0.026572 0.001987 2 C 0.000989 0.005950 -0.000446 -0.026572 -0.027358 0.001987 3 C 0.001162 0.000119 -0.000431 0.340659 -0.047073 0.002877 4 C -0.033265 0.005142 -0.000067 -0.036241 -0.015263 -0.000109 5 C 0.360643 -0.035480 -0.000067 -0.015263 -0.036241 -0.000109 6 C -0.035456 0.369029 -0.000431 -0.047073 0.340660 0.002877 7 H -0.000145 0.000002 -0.000358 -0.035642 0.005011 0.000106 8 H 0.000019 -0.000128 -0.000157 0.002318 0.000100 0.000419 9 H -0.000189 -0.005898 -0.000157 0.000100 0.002318 0.000419 10 H 0.004491 -0.000131 0.000002 0.003857 0.000212 0.000002 11 H -0.008949 -0.000145 -0.000004 -0.004650 0.001407 -0.000003 12 H -0.037342 -0.002446 0.000002 0.000212 0.003857 0.000002 13 H 0.608068 -0.001911 -0.000004 0.001407 -0.004650 -0.000003 14 H -0.001911 0.605002 -0.000357 0.005011 -0.035642 0.000106 15 C -0.000004 -0.000357 4.664961 -0.054768 -0.054768 0.353344 16 C 0.001407 0.005011 -0.054768 4.900732 0.324470 0.000784 17 C -0.004650 -0.035642 -0.054768 0.324470 4.900733 0.000784 18 H -0.000003 0.000106 0.353344 0.000784 0.000784 0.656816 19 H -0.000350 -0.000145 0.006335 0.365938 -0.032272 -0.000475 20 H 0.005100 -0.003874 0.006335 -0.032272 0.365938 -0.000475 21 H 0.000000 -0.000002 0.363672 0.003500 0.003500 -0.058015 22 O 0.000057 0.000563 0.254598 -0.036109 0.239117 -0.049127 23 O 0.000001 -0.000059 0.254598 0.239117 -0.036110 -0.049127 19 20 21 22 23 1 C 0.000678 0.005473 0.000436 0.005854 -0.001085 2 C 0.005473 0.000678 0.000436 -0.001085 0.005854 3 C -0.057028 0.002811 -0.000393 0.000026 -0.050868 4 C 0.000329 0.000281 0.000013 0.000216 0.002987 5 C 0.000281 0.000329 0.000013 0.002987 0.000216 6 C 0.002811 -0.057028 -0.000393 -0.050869 0.000026 7 H -0.003874 -0.000145 -0.000002 -0.000059 0.000563 8 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 9 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 10 H -0.000217 0.000020 0.000000 0.000001 -0.000063 11 H 0.005100 -0.000351 0.000000 0.000001 0.000057 12 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 13 H -0.000350 0.005100 0.000000 0.000057 0.000001 14 H -0.000145 -0.003874 -0.000002 0.000563 -0.000059 15 C 0.006335 0.006335 0.363672 0.254598 0.254598 16 C 0.365938 -0.032272 0.003500 -0.036109 0.239117 17 C -0.032272 0.365938 0.003500 0.239117 -0.036110 18 H -0.000475 -0.000475 -0.058015 -0.049127 -0.049127 19 H 0.615810 -0.004906 0.000140 0.002221 -0.042977 20 H -0.004906 0.615810 0.000140 -0.042977 0.002221 21 H 0.000140 0.000140 0.608317 -0.033411 -0.033411 22 O 0.002221 -0.042977 -0.033411 8.276402 -0.048513 23 O -0.042977 0.002221 -0.033411 -0.048513 8.276401 Mulliken charges: 1 1 C -0.115229 2 C -0.115229 3 C -0.143831 4 C -0.274511 5 C -0.274511 6 C -0.143831 7 H 0.131512 8 H 0.133435 9 H 0.133435 10 H 0.144015 11 H 0.134996 12 H 0.144015 13 H 0.134997 14 H 0.131512 15 C 0.208614 16 C 0.127842 17 C 0.127841 18 H 0.134934 19 H 0.137259 20 H 0.137259 21 H 0.145467 22 O -0.519996 23 O -0.519996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018206 2 C 0.018206 3 C -0.012319 4 C 0.004501 5 C 0.004501 6 C -0.012318 15 C 0.489014 16 C 0.265101 17 C 0.265100 22 O -0.519996 23 O -0.519996 Electronic spatial extent (au): = 1341.4411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7062 Y= 0.0000 Z= 0.1962 Tot= 1.7174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1535 YY= -66.7133 ZZ= -61.9968 XY= 0.0000 XZ= 2.0691 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1990 YY= -1.7588 ZZ= 2.9577 XY= 0.0000 XZ= 2.0691 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7805 YYY= 0.0000 ZZZ= -1.9849 XYY= -6.9836 XXY= 0.0000 XXZ= 3.5904 XZZ= 5.4085 YZZ= 0.0000 YYZ= 1.8681 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7459 YYYY= -449.8679 ZZZZ= -349.8533 XXXY= -0.0002 XXXZ= 5.3128 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.1376 ZZZY= 0.0001 XXYY= -251.3961 XXZZ= -221.3048 YYZZ= -127.8321 XXYZ= 0.0000 YYXZ= -1.2540 ZZXY= 0.0000 N-N= 6.734255095936D+02 E-N=-2.512069918280D+03 KE= 4.958027974485D+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 0.000441164 0.003019980 -0.006774393 2 6 0.000441365 -0.003020239 -0.006774202 3 6 -0.001143153 0.001541318 -0.004369022 4 6 -0.008724874 0.008366011 -0.000680998 5 6 -0.008725147 -0.008365864 -0.000680245 6 6 -0.001143129 -0.001540594 -0.004369175 7 1 0.000212739 -0.008753352 -0.001314483 8 1 0.000525569 -0.000149296 0.007337976 9 1 0.000525555 0.000149219 0.007338037 10 1 0.005075494 -0.001274922 -0.003089988 11 1 0.001664105 -0.000834366 0.002905685 12 1 0.005075699 0.001275014 -0.003090287 13 1 0.001664038 0.000834131 0.002905130 14 1 0.000212805 0.008753093 -0.001314145 15 6 -0.020023028 0.000000094 -0.023105200 16 6 0.013402939 0.006358868 0.003682137 17 6 0.013402476 -0.006359271 0.003682923 18 1 0.007759889 0.000000062 -0.001547414 19 1 -0.006647603 -0.005532247 0.005126473 20 1 -0.006647526 0.005532188 0.005126354 21 1 -0.001549362 0.000000084 0.008281782 22 8 0.002099967 0.012022567 0.005361228 23 8 0.002100019 -0.012022479 0.005361828 ------------------------------------------------------------------- Cartesian Forces: Max 0.023105200 RMS 0.006488616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013940959 RMS 0.002958016 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 --- 0.00364 0.00622 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20529 0.23539 0.24177 Eigenvalues --- 0.25531 0.25754 0.27100 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33872 0.35851 0.36051 0.36215 0.36215 Eigenvalues --- 0.39018 0.39107 0.50956 RFO step: Lambda=-7.61245886D-03 EMin= 3.63942228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03205399 RMS(Int)= 0.00079946 Iteration 2 RMS(Cart)= 0.00077186 RMS(Int)= 0.00031612 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85996 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05325 R4 2.86170 -0.00007 0.00000 -0.00159 -0.00173 2.85996 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05325 R6 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R7 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R8 2.93522 -0.00280 0.00000 -0.01012 -0.01000 2.92522 R9 2.92250 0.00292 0.00000 0.01427 0.01425 2.93675 R10 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R11 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R12 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R13 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R15 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R16 2.93522 -0.00280 0.00000 -0.01012 -0.01000 2.92522 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07546 -0.00359 0.00000 -0.01035 -0.01035 2.06511 R19 2.72091 -0.01394 0.00000 -0.03392 -0.03378 2.68713 R20 2.72091 -0.01394 0.00000 -0.03392 -0.03378 2.68713 R21 2.94546 -0.00408 0.00000 -0.01632 -0.01614 2.92932 R22 2.09027 -0.00681 0.00000 -0.02016 -0.02016 2.07012 R23 2.72869 -0.00600 0.00000 -0.01527 -0.01531 2.71337 R24 2.09027 -0.00681 0.00000 -0.02016 -0.02016 2.07012 R25 2.72869 -0.00600 0.00000 -0.01527 -0.01531 2.71337 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A7 1.87244 0.00143 0.00000 0.01368 0.01369 1.88613 A8 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A9 1.90117 -0.00118 0.00000 0.00103 0.00110 1.90227 A10 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.85043 0.00147 0.00000 0.00688 0.00678 1.85721 A12 1.92728 -0.00052 0.00000 -0.01257 -0.01264 1.91464 A13 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A14 1.90653 0.00021 0.00000 0.00168 0.00174 1.90826 A15 1.92604 -0.00037 0.00000 -0.01058 -0.01063 1.91542 A16 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A17 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A18 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A21 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A22 1.90653 0.00021 0.00000 0.00168 0.00174 1.90826 A23 1.92604 -0.00037 0.00000 -0.01058 -0.01063 1.91542 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.87244 0.00143 0.00000 0.01368 0.01369 1.88612 A26 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A27 1.90117 -0.00118 0.00000 0.00103 0.00110 1.90227 A28 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A29 1.85044 0.00147 0.00000 0.00688 0.00678 1.85721 A30 1.92728 -0.00052 0.00000 -0.01257 -0.01264 1.91464 A31 2.02535 -0.00739 0.00000 -0.07089 -0.07087 1.95448 A32 1.91520 0.00088 0.00000 0.00915 0.00887 1.92407 A33 1.91521 0.00088 0.00000 0.00914 0.00887 1.92407 A34 1.87251 0.00106 0.00000 0.01730 0.01663 1.88914 A35 1.87251 0.00106 0.00000 0.01730 0.01663 1.88914 A36 1.85510 0.00452 0.00000 0.02614 0.02581 1.88091 A37 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A38 1.95562 -0.00292 0.00000 -0.03974 -0.04119 1.91443 A39 1.94879 0.00295 0.00000 0.03690 0.03679 1.98558 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03105 1.96311 A41 1.83190 -0.00147 0.00000 0.00239 0.00214 1.83404 A42 1.81353 0.00193 0.00000 0.04130 0.04209 1.85561 A43 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A44 1.95562 -0.00292 0.00000 -0.03974 -0.04119 1.91443 A45 1.94878 0.00295 0.00000 0.03690 0.03680 1.98558 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03105 1.96311 A47 1.83190 -0.00147 0.00000 0.00238 0.00214 1.83404 A48 1.81353 0.00193 0.00000 0.04130 0.04209 1.85562 A49 1.90014 -0.00069 0.00000 -0.01051 -0.01027 1.88987 A50 1.90014 -0.00069 0.00000 -0.01051 -0.01027 1.88987 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14139 0.00007 0.00000 -0.00233 -0.00225 3.13954 D3 3.14139 -0.00007 0.00000 0.00233 0.00225 -3.13955 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00625 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D6 3.12909 -0.00029 0.00000 -0.00531 -0.00539 3.12371 D7 0.98951 0.00082 0.00000 0.00798 0.00801 0.99752 D8 2.13553 -0.00099 0.00000 -0.00979 -0.00984 2.12569 D9 -0.01231 -0.00022 0.00000 -0.00745 -0.00752 -0.01984 D10 -2.15189 0.00089 0.00000 0.00583 0.00587 -2.14603 D11 1.00625 0.00105 0.00000 0.00765 0.00770 1.01395 D12 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D13 -0.98951 -0.00082 0.00000 -0.00798 -0.00801 -0.99752 D14 -2.13553 0.00099 0.00000 0.00979 0.00984 -2.12569 D15 0.01231 0.00022 0.00000 0.00745 0.00752 0.01984 D16 2.15189 -0.00089 0.00000 -0.00583 -0.00587 2.14603 D17 -0.95546 -0.00018 0.00000 -0.00518 -0.00523 -0.96069 D18 1.15811 0.00044 0.00000 0.00524 0.00511 1.16322 D19 -3.09392 0.00029 0.00000 0.00641 0.00623 -3.08768 D20 -3.10878 -0.00081 0.00000 -0.01125 -0.01112 -3.11990 D21 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99599 D22 1.03595 -0.00034 0.00000 0.00034 0.00034 1.03629 D23 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D24 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07913 D25 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D26 0.93852 0.00086 0.00000 0.00918 0.00914 0.94766 D27 -3.11075 -0.00161 0.00000 -0.06359 -0.06293 3.10950 D28 -1.08453 0.00085 0.00000 -0.01340 -0.01354 -1.09807 D29 -1.07151 -0.00100 0.00000 -0.01072 -0.01087 -1.08238 D30 1.16241 -0.00346 0.00000 -0.08349 -0.08294 1.07946 D31 -3.09456 -0.00101 0.00000 -0.03331 -0.03355 -3.12811 D32 3.09683 0.00044 0.00000 0.00525 0.00513 3.10196 D33 -0.95244 -0.00202 0.00000 -0.06752 -0.06694 -1.01938 D34 1.07378 0.00043 0.00000 -0.01734 -0.01755 1.05623 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10271 0.00001 0.00000 0.00348 0.00342 2.10613 D37 -2.13354 0.00110 0.00000 0.01924 0.01923 -2.11431 D38 -2.10271 -0.00001 0.00000 -0.00348 -0.00342 -2.10613 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04693 0.00109 0.00000 0.01576 0.01581 2.06274 D41 2.13353 -0.00110 0.00000 -0.01924 -0.01923 2.11431 D42 -2.04694 -0.00109 0.00000 -0.01576 -0.01581 -2.06275 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95546 0.00018 0.00000 0.00518 0.00523 0.96069 D45 3.10878 0.00081 0.00000 0.01125 0.01112 3.11990 D46 -1.07407 0.00014 0.00000 -0.00585 -0.00608 -1.08015 D47 -1.15810 -0.00044 0.00000 -0.00524 -0.00511 -1.16322 D48 0.99522 0.00019 0.00000 0.00083 0.00078 0.99600 D49 3.09555 -0.00048 0.00000 -0.01627 -0.01642 3.07913 D50 3.09392 -0.00029 0.00000 -0.00641 -0.00624 3.08769 D51 -1.03594 0.00034 0.00000 -0.00035 -0.00034 -1.03628 D52 1.06439 -0.00033 0.00000 -0.01745 -0.01754 1.04685 D53 -0.93852 -0.00086 0.00000 -0.00919 -0.00914 -0.94767 D54 3.11074 0.00161 0.00000 0.06359 0.06293 -3.10951 D55 1.08453 -0.00085 0.00000 0.01340 0.01354 1.09806 D56 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D57 -1.16241 0.00346 0.00000 0.08349 0.08294 -1.07947 D58 3.09456 0.00101 0.00000 0.03331 0.03355 3.12811 D59 -3.09683 -0.00044 0.00000 -0.00525 -0.00513 -3.10196 D60 0.95243 0.00202 0.00000 0.06753 0.06695 1.01938 D61 -1.07378 -0.00043 0.00000 0.01734 0.01755 -1.05623 D62 1.64421 0.00379 0.00000 0.04777 0.04793 1.69214 D63 -2.42449 -0.00415 0.00000 -0.02301 -0.02341 -2.44790 D64 -0.42556 -0.00030 0.00000 0.01725 0.01708 -0.40848 D65 -1.64421 -0.00379 0.00000 -0.04777 -0.04794 -1.69214 D66 2.42449 0.00415 0.00000 0.02301 0.02341 2.44790 D67 0.42556 0.00030 0.00000 -0.01725 -0.01708 0.40848 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21234 -0.00402 0.00000 -0.07971 -0.07936 2.13298 D70 -2.09584 -0.00271 0.00000 -0.04314 -0.04300 -2.13885 D71 -2.21234 0.00402 0.00000 0.07971 0.07936 -2.13298 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97500 0.00131 0.00000 0.03657 0.03636 2.01136 D74 2.09585 0.00271 0.00000 0.04314 0.04300 2.13885 D75 -1.97499 -0.00131 0.00000 -0.03657 -0.03636 -2.01135 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 1.81354 0.00154 0.00000 0.03112 0.03123 1.84477 D78 -0.25920 0.00073 0.00000 0.01455 0.01428 -0.24493 D79 -2.35851 0.00077 0.00000 0.02821 0.02898 -2.32953 D80 -1.81355 -0.00153 0.00000 -0.03112 -0.03123 -1.84478 D81 0.25919 -0.00073 0.00000 -0.01454 -0.01427 0.24492 D82 2.35850 -0.00077 0.00000 -0.02821 -0.02898 2.32952 Item Value Threshold Converged? Maximum Force 0.013941 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178924 0.001800 NO RMS Displacement 0.032091 0.001200 NO Predicted change in Energy=-4.147157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621908 -0.667947 1.485440 2 6 0 -0.621906 0.667933 1.485446 3 6 0 -0.729514 1.291106 0.110477 4 6 0 -2.041694 0.777035 -0.551291 5 6 0 -2.041697 -0.777028 -0.551296 6 6 0 -0.729517 -1.291107 0.110465 7 1 0 -0.708612 2.383645 0.145802 8 1 0 -0.554236 1.290346 2.373469 9 1 0 -0.554239 -1.290368 2.373457 10 1 0 -2.903235 1.169708 -0.001058 11 1 0 -2.119959 1.169516 -1.573573 12 1 0 -2.903237 -1.169702 -0.001063 13 1 0 -2.119966 -1.169501 -1.573581 14 1 0 -0.708618 -2.383647 0.145781 15 6 0 2.343707 0.000000 0.289784 16 6 0 0.435103 0.775067 -0.769039 17 6 0 0.435103 -0.775062 -0.769044 18 1 0 2.201920 0.000000 1.375000 19 1 0 0.349534 1.193892 -1.777648 20 1 0 0.349538 -1.193881 -1.777657 21 1 0 3.401518 -0.000001 0.015434 22 8 0 1.734598 -1.148700 -0.285943 23 8 0 1.734601 1.148701 -0.285943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395828 1.513428 0.000000 4 C 2.872637 2.485156 1.556927 0.000000 5 C 2.485155 2.872636 2.537113 1.554063 0.000000 6 C 1.513428 2.395828 2.582213 2.537113 1.556927 7 H 3.333821 2.178493 1.093310 2.200964 3.500416 8 H 2.151298 1.086536 2.269770 3.321180 3.878250 9 H 1.086536 2.151299 3.437413 3.878251 3.321179 10 H 3.284983 2.768743 2.179964 1.095080 2.198816 11 H 3.870141 3.442869 2.187269 1.097829 2.200047 12 H 2.768739 3.284979 3.285283 2.198816 1.095080 13 H 3.442869 3.870142 3.289984 2.200047 1.097829 14 H 2.178493 3.333821 3.674982 3.500416 2.200964 15 C 3.266591 3.266589 3.338232 4.532432 4.532434 16 C 2.877888 2.492278 1.547959 2.486351 2.931031 17 C 2.492277 2.877887 2.529612 2.931031 2.486353 18 H 2.903852 2.903847 3.443731 4.724685 4.724688 19 H 3.880450 3.445013 2.176881 2.719503 3.332634 20 H 3.445013 3.880451 3.302205 3.332638 2.719510 21 H 4.335323 4.335321 4.329135 5.527524 5.527525 22 O 2.986979 3.462815 3.490222 4.247264 3.803808 23 O 3.462823 2.986986 2.499858 3.803808 4.247266 6 7 8 9 10 6 C 0.000000 7 H 3.674982 0.000000 8 H 3.437413 2.486289 0.000000 9 H 2.269770 4.299378 2.580714 0.000000 10 H 3.285286 2.512286 3.342264 4.148262 0.000000 11 H 3.289982 2.534218 4.247968 4.907296 1.756794 12 H 2.179963 4.179022 4.148258 3.342260 2.339410 13 H 2.187270 4.192022 4.907296 4.247967 2.925447 14 H 1.093310 4.767292 4.299378 2.486289 4.179024 15 C 3.338236 3.875455 3.795367 3.795370 5.383606 16 C 2.529613 2.175442 3.334616 3.888458 3.448194 17 C 1.547959 3.481732 3.888456 3.334614 3.939091 18 H 3.443738 3.957764 3.202863 3.202870 5.415198 19 H 3.302203 2.496968 4.249456 4.921385 3.706396 20 H 2.176882 4.197389 4.921385 4.249455 4.395838 21 H 4.329138 4.753097 4.782605 4.782607 6.412363 22 O 2.499857 4.316613 4.273193 3.511589 5.192849 23 O 3.490227 2.771423 3.511597 4.273202 4.646625 11 12 13 14 15 11 H 0.000000 12 H 2.925449 0.000000 13 H 2.339016 1.756794 0.000000 14 H 4.192019 2.512286 2.534218 0.000000 15 C 4.976362 5.383607 4.976368 3.875461 0.000000 16 C 2.707620 3.939090 3.310137 3.481733 2.316162 17 C 3.310134 3.448195 2.707626 2.175442 2.316163 18 H 5.361016 5.415200 5.361023 3.957775 1.094439 19 H 2.478031 4.395834 3.424281 4.197386 3.110688 20 H 3.424282 3.706402 2.478042 2.496968 3.110687 21 H 5.863396 6.412364 5.863402 4.753101 1.092809 22 O 4.678646 4.646624 4.064002 2.771423 1.421966 23 O 4.063995 5.192850 4.678649 4.316617 1.421966 16 17 18 19 20 16 C 0.000000 17 C 1.550129 0.000000 18 H 2.884316 2.884318 0.000000 19 H 1.095458 2.213907 3.846545 0.000000 20 H 2.213907 1.095458 3.846546 2.387773 0.000000 21 H 3.164766 3.164766 1.813133 3.735656 3.735653 22 O 2.371276 1.435856 2.072832 3.103438 2.036085 23 O 1.435855 2.371275 2.072832 2.036084 3.103433 21 22 23 21 H 0.000000 22 O 2.046695 0.000000 23 O 2.046693 2.297401 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 -0.631346 -0.667948 1.479326 2 6 0 -0.631344 0.667932 1.479333 3 6 0 -0.730755 1.291106 0.103747 4 6 0 -2.038968 0.777037 -0.565829 5 6 0 -2.038972 -0.777026 -0.565836 6 6 0 -0.730759 -1.291107 0.103734 7 1 0 -0.710064 2.383646 0.139198 8 1 0 -0.568968 1.290344 2.367744 9 1 0 -0.568972 -1.290370 2.367730 10 1 0 -2.903773 1.169710 -0.020741 11 1 0 -2.111139 1.169518 -1.588560 12 1 0 -2.903776 -1.169700 -0.020748 13 1 0 -2.111147 -1.169499 -1.588570 14 1 0 -0.710071 -2.383647 0.139172 15 6 0 2.341342 -0.000001 0.301366 16 6 0 0.439083 0.775067 -0.768813 17 6 0 0.439082 -0.775061 -0.768819 18 1 0 2.193090 -0.000002 1.385718 19 1 0 0.359527 1.193894 -1.777914 20 1 0 0.359530 -1.193880 -1.777924 21 1 0 3.400769 -0.000002 0.033326 22 8 0 1.735675 -1.148700 -0.277982 23 8 0 1.735679 1.148701 -0.277980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392110 1.1590057 1.0566721 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 674.1473327229 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003130 0.000000 Ang= -0.36 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=164757868. 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) = -500.585294813 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000052466 -0.003884778 -0.001275806 2 6 0.000052452 0.003884785 -0.001275710 3 6 -0.000113229 0.000417112 0.000885866 4 6 -0.000729768 0.001048881 -0.000625844 5 6 -0.000729773 -0.001048849 -0.000625784 6 6 -0.000113162 -0.000416992 0.000885783 7 1 -0.000084549 0.000380159 -0.000025361 8 1 0.000086877 -0.001079391 0.000857576 9 1 0.000086871 0.001079412 0.000857597 10 1 0.000693422 -0.000213307 0.000187350 11 1 0.000553507 -0.000229138 0.000030675 12 1 0.000693425 0.000213280 0.000187281 13 1 0.000553543 0.000229127 0.000030628 14 1 -0.000084538 -0.000380187 -0.000025336 15 6 -0.007304340 0.000000051 -0.008426543 16 6 0.005339377 0.002323466 0.001617203 17 6 0.005339342 -0.002323554 0.001617447 18 1 0.002039649 -0.000000025 0.002532639 19 1 -0.001180218 -0.000408325 -0.000774262 20 1 -0.001180238 0.000408306 -0.000774279 21 1 0.002176547 -0.000000067 0.002023033 22 8 -0.003073779 0.005431068 0.001057849 23 8 -0.003073886 -0.005431034 0.001057997 ------------------------------------------------------------------- Cartesian Forces: Max 0.008426543 RMS 0.002241427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005068884 RMS 0.000916572 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= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3735D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08370 0.08822 0.09278 0.09753 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20624 0.23440 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28053 Eigenvalues --- 0.30105 0.32001 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35910 0.36215 0.36248 Eigenvalues --- 0.38994 0.39052 0.51772 RFO step: Lambda=-5.08929643D-04 EMin= 3.65917598D-03 Quartic linear search produced a step of 0.16906. Iteration 1 RMS(Cart)= 0.00718964 RMS(Int)= 0.00008104 Iteration 2 RMS(Cart)= 0.00004970 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00175 0.00619 0.00438 2.52883 R2 2.85996 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R3 2.05325 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85996 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R5 2.05325 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R7 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R8 2.92522 -0.00016 -0.00169 0.00065 -0.00102 2.92420 R9 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R10 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R11 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R12 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R13 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R14 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.92522 -0.00016 -0.00169 0.00065 -0.00102 2.92420 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06511 0.00160 -0.00175 0.00659 0.00484 2.06995 R19 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R21 2.92932 0.00012 -0.00273 0.00527 0.00254 2.93186 R22 2.07012 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71337 -0.00507 -0.00259 -0.01318 -0.01579 2.69759 R24 2.07012 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71337 -0.00507 -0.00259 -0.01318 -0.01579 2.69759 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A3 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A6 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.88613 0.00029 0.00231 0.00020 0.00250 1.88863 A8 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A9 1.90227 -0.00003 0.00019 -0.00153 -0.00133 1.90094 A10 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93877 A11 1.85721 -0.00085 0.00115 -0.00792 -0.00680 1.85041 A12 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A13 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A14 1.90826 -0.00025 0.00029 -0.00370 -0.00340 1.90487 A15 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A16 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A17 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A18 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A21 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A22 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A23 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.88612 0.00029 0.00231 0.00020 0.00251 1.88863 A26 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A27 1.90227 -0.00003 0.00019 -0.00153 -0.00133 1.90094 A28 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93877 A29 1.85721 -0.00085 0.00115 -0.00792 -0.00680 1.85041 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92304 A32 1.92407 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92407 0.00046 0.00150 0.00396 0.00537 1.92945 A34 1.88914 0.00061 0.00281 0.00614 0.00876 1.89790 A35 1.88914 0.00061 0.00281 0.00614 0.00877 1.89790 A36 1.88091 0.00036 0.00436 0.00001 0.00429 1.88520 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91443 -0.00036 -0.00696 0.00026 -0.00698 1.90745 A39 1.98558 0.00004 0.00622 -0.00611 0.00011 1.98569 A40 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85561 0.00078 0.00712 0.00761 0.01487 1.87049 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91443 -0.00036 -0.00696 0.00026 -0.00698 1.90745 A45 1.98558 0.00004 0.00622 -0.00610 0.00011 1.98569 A46 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85562 0.00078 0.00712 0.00761 0.01487 1.87049 A49 1.88987 0.00049 -0.00174 0.00337 0.00169 1.89156 A50 1.88987 0.00049 -0.00174 0.00337 0.00169 1.89156 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13954 0.00002 -0.00038 0.00106 0.00069 3.14024 D3 -3.13955 -0.00002 0.00038 -0.00106 -0.00069 -3.14024 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01395 0.00042 -0.00130 0.00603 0.00472 -1.00923 D6 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D7 0.99752 -0.00044 0.00135 -0.00401 -0.00266 0.99486 D8 2.12569 0.00044 -0.00166 0.00702 0.00536 2.13105 D9 -0.01984 -0.00001 -0.00127 0.00288 0.00159 -0.01825 D10 -2.14603 -0.00042 0.00099 -0.00302 -0.00202 -2.14805 D11 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00923 D12 -3.12371 0.00002 0.00091 -0.00188 -0.00096 -3.12466 D13 -0.99752 0.00044 -0.00135 0.00401 0.00266 -0.99486 D14 -2.12569 -0.00044 0.00166 -0.00702 -0.00536 -2.13105 D15 0.01984 0.00001 0.00127 -0.00288 -0.00159 0.01825 D16 2.14603 0.00042 -0.00099 0.00302 0.00202 2.14805 D17 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95597 D18 1.16322 0.00021 0.00086 0.00399 0.00484 1.16806 D19 -3.08768 0.00032 0.00105 0.00673 0.00776 -3.07992 D20 -3.11990 -0.00004 -0.00188 0.00092 -0.00094 -3.12084 D21 -0.99599 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D22 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D23 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D24 -3.07913 -0.00012 0.00278 -0.00177 0.00102 -3.07810 D25 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D26 0.94766 -0.00020 0.00155 -0.00414 -0.00260 0.94506 D27 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09437 D28 -1.09807 0.00033 -0.00229 0.00126 -0.00104 -1.09911 D29 -1.08238 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D30 1.07946 -0.00031 -0.01402 0.00010 -0.01382 1.06564 D31 -3.12811 0.00045 -0.00567 0.00598 0.00027 -3.12784 D32 3.10196 0.00000 0.00087 0.00088 0.00173 3.10369 D33 -1.01938 -0.00024 -0.01132 0.00041 -0.01080 -1.03019 D34 1.05623 0.00052 -0.00297 0.00629 0.00329 1.05952 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10613 -0.00021 0.00058 -0.00320 -0.00264 2.10349 D37 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D38 -2.10613 0.00021 -0.00058 0.00320 0.00264 -2.10349 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06274 0.00036 0.00267 0.00463 0.00732 2.07006 D41 2.11431 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D42 -2.06275 -0.00036 -0.00267 -0.00463 -0.00731 -2.07006 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D45 3.11990 0.00004 0.00188 -0.00092 0.00093 3.12084 D46 -1.08015 0.00006 -0.00103 0.00016 -0.00090 -1.08105 D47 -1.16322 -0.00021 -0.00086 -0.00400 -0.00484 -1.16806 D48 0.99600 0.00011 0.00013 0.00069 0.00081 0.99681 D49 3.07913 0.00012 -0.00278 0.00177 -0.00103 3.07810 D50 3.08769 -0.00032 -0.00105 -0.00674 -0.00776 3.07992 D51 -1.03628 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D52 1.04685 0.00000 -0.00297 -0.00097 -0.00395 1.04290 D53 -0.94767 0.00020 -0.00155 0.00414 0.00261 -0.94506 D54 -3.10951 0.00043 0.01064 0.00462 0.01514 -3.09437 D55 1.09806 -0.00033 0.00229 -0.00126 0.00104 1.09911 D56 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D57 -1.07947 0.00031 0.01402 -0.00010 0.01383 -1.06564 D58 3.12811 -0.00045 0.00567 -0.00598 -0.00027 3.12784 D59 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D60 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D61 -1.05623 -0.00052 0.00297 -0.00628 -0.00329 -1.05952 D62 1.69214 0.00109 0.00810 0.01009 0.01825 1.71040 D63 -2.44790 -0.00119 -0.00396 -0.00752 -0.01160 -2.45950 D64 -0.40848 0.00004 0.00289 0.00293 0.00581 -0.40267 D65 -1.69214 -0.00109 -0.00810 -0.01009 -0.01826 -1.71040 D66 2.44790 0.00119 0.00396 0.00752 0.01160 2.45950 D67 0.40848 -0.00004 -0.00289 -0.00294 -0.00581 0.40267 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12048 D70 -2.13885 0.00013 -0.00727 0.00747 0.00022 -2.13863 D71 -2.13298 0.00033 0.01342 -0.00085 0.01250 -2.12048 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01136 0.00046 0.00615 0.00662 0.01272 2.02408 D74 2.13885 -0.00013 0.00727 -0.00747 -0.00022 2.13863 D75 -2.01135 -0.00046 -0.00615 -0.00662 -0.01272 -2.02407 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84477 0.00018 0.00528 -0.00023 0.00506 1.84983 D78 -0.24493 0.00013 0.00241 0.00187 0.00423 -0.24069 D79 -2.32953 0.00029 0.00490 0.00164 0.00669 -2.32284 D80 -1.84478 -0.00018 -0.00528 0.00024 -0.00505 -1.84983 D81 0.24492 -0.00013 -0.00241 -0.00187 -0.00423 0.24069 D82 2.32952 -0.00029 -0.00490 -0.00163 -0.00668 2.32284 Item Value Threshold Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.029443 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621662 -0.669105 1.486682 2 6 0 -0.621661 0.669093 1.486688 3 6 0 -0.729140 1.294301 0.113795 4 6 0 -2.037004 0.778375 -0.554705 5 6 0 -2.037005 -0.778368 -0.554711 6 6 0 -0.729142 -1.294301 0.113784 7 1 0 -0.709344 2.386722 0.147692 8 1 0 -0.552707 1.280430 2.383113 9 1 0 -0.552709 -1.280450 2.383102 10 1 0 -2.898429 1.171673 -0.007909 11 1 0 -2.104940 1.169449 -1.577628 12 1 0 -2.898430 -1.171669 -0.007918 13 1 0 -2.104943 -1.169434 -1.577638 14 1 0 -0.709347 -2.386722 0.147672 15 6 0 2.334397 -0.000001 0.280244 16 6 0 0.433450 0.775739 -0.765969 17 6 0 0.433450 -0.775734 -0.765975 18 1 0 2.213619 -0.000003 1.371832 19 1 0 0.333956 1.187334 -1.776844 20 1 0 0.333958 -1.187322 -1.776852 21 1 0 3.397834 -0.000002 0.017690 22 8 0 1.726542 -1.144039 -0.286367 23 8 0 1.726544 1.144040 -0.286363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 2.875004 2.486447 1.556785 0.000000 5 C 2.486447 2.875004 2.540348 1.556743 0.000000 6 C 1.512373 2.398194 2.588602 2.540348 1.556785 7 H 3.337463 2.179644 1.093126 2.200641 3.503405 8 H 2.146865 1.087229 2.276209 3.329560 3.882345 9 H 1.087229 2.146865 3.436601 3.882345 3.329560 10 H 3.287238 2.769490 2.176158 1.093491 2.200841 11 H 3.869159 3.441004 2.183879 1.097236 2.201129 12 H 2.769489 3.287237 3.286585 2.200841 1.093491 13 H 3.441004 3.869160 3.289950 2.201129 1.097236 14 H 2.179644 3.337463 3.681232 3.503405 2.200641 15 C 3.262128 3.262127 3.329892 4.517981 4.517982 16 C 2.876678 2.489799 1.547420 2.479472 2.926265 17 C 2.489798 2.876678 2.531927 2.926266 2.479473 18 H 2.915426 2.915424 3.452204 4.731301 4.731303 19 H 3.874297 3.439828 2.171665 2.698578 3.313465 20 H 3.439828 3.874297 3.295933 3.313468 2.698581 21 H 4.331511 4.331510 4.326242 5.520051 5.520052 22 O 2.980492 3.456187 3.483677 4.234614 3.790780 23 O 3.456191 2.980496 2.492607 3.790780 4.234615 6 7 8 9 10 6 C 0.000000 7 H 3.681232 0.000000 8 H 3.436601 2.499104 0.000000 9 H 2.276209 4.297644 2.560880 0.000000 10 H 3.286586 2.508515 3.351302 4.151174 0.000000 11 H 3.289949 2.531042 4.255492 4.909054 1.758876 12 H 2.176157 4.180725 4.151173 3.351301 2.343342 13 H 2.183879 4.191742 4.909055 4.255492 2.928216 14 H 1.093126 4.773444 4.297644 2.499104 4.180725 15 C 3.329894 3.870190 3.794329 3.794331 5.370132 16 C 2.531927 2.176240 3.338254 3.888068 3.439889 17 C 1.547419 3.484522 3.888068 3.338253 3.932998 18 H 3.452208 3.967201 3.211660 3.211664 5.423057 19 H 3.295932 2.496166 4.254419 4.917447 3.684791 20 H 2.171666 4.191198 4.917448 4.254418 4.375196 21 H 4.326243 4.752079 4.779279 4.779280 6.404405 22 O 2.492606 4.311406 4.266046 3.512785 5.179809 23 O 3.483679 2.768793 3.512790 4.266051 4.633430 11 12 13 14 15 11 H 0.000000 12 H 2.928217 0.000000 13 H 2.338884 1.758876 0.000000 14 H 4.191742 2.508515 2.531042 0.000000 15 C 4.952476 5.370133 4.952478 3.870193 0.000000 16 C 2.693924 3.932997 3.299386 3.484521 2.304330 17 C 3.299386 3.439889 2.693926 2.176240 2.304330 18 H 5.358814 5.423058 5.358817 3.967207 1.098249 19 H 2.447084 4.375193 3.397391 4.191196 3.105341 20 H 3.397394 3.684794 2.447089 2.496165 3.105340 21 H 5.847493 6.404405 5.847495 4.752080 1.095368 22 O 4.658309 4.633429 4.043304 2.768792 1.413987 23 O 4.043301 5.179810 4.658310 4.311408 1.413987 16 17 18 19 20 16 C 0.000000 17 C 1.551473 0.000000 18 H 2.888074 2.888075 0.000000 19 H 1.095982 2.210293 3.854486 0.000000 20 H 2.210293 1.095982 3.854487 2.374656 0.000000 21 H 3.162825 3.162825 1.798907 3.743991 3.743988 22 O 2.363822 1.427501 2.072603 3.097761 2.040273 23 O 1.427501 2.363822 2.072604 2.040272 3.097758 21 22 23 21 H 0.000000 22 O 2.048045 0.000000 23 O 2.048045 2.288079 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 -0.629681 -0.669103 1.480690 2 6 0 -0.629680 0.669095 1.480694 3 6 0 -0.728911 1.294301 0.107179 4 6 0 -2.032735 0.778374 -0.569164 5 6 0 -2.032736 -0.778369 -0.569168 6 6 0 -0.728912 -1.294301 0.107172 7 1 0 -0.709318 2.386722 0.141193 8 1 0 -0.566112 1.280434 2.377516 9 1 0 -0.566114 -1.280446 2.377509 10 1 0 -2.897429 1.171673 -0.027553 11 1 0 -2.094526 1.169447 -1.592477 12 1 0 -2.897430 -1.171670 -0.027558 13 1 0 -2.094529 -1.169437 -1.592483 14 1 0 -0.709321 -2.386722 0.141180 15 6 0 2.333572 0.000000 0.292029 16 6 0 0.438943 0.775738 -0.765585 17 6 0 0.438943 -0.775735 -0.765588 18 1 0 2.206239 -0.000001 1.382872 19 1 0 0.345522 1.187331 -1.777040 20 1 0 0.345525 -1.187325 -1.777045 21 1 0 3.398566 -0.000001 0.035867 22 8 0 1.729131 -1.144039 -0.278221 23 8 0 1.729133 1.144039 -0.278221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388051 1.1642277 1.0614584 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 675.1341365586 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000137 0.000000 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=164757868. 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) = -500.585670432 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000161756 -0.001030543 -0.000225852 2 6 -0.000161726 0.001030512 -0.000225847 3 6 -0.000286910 -0.000624783 0.000754351 4 6 0.000019947 -0.000312755 -0.000024853 5 6 0.000019948 0.000312773 -0.000024833 6 6 -0.000286903 0.000624761 0.000754372 7 1 0.000008598 0.000486260 0.000036232 8 1 0.000027238 -0.000409739 -0.000182702 9 1 0.000027236 0.000409732 -0.000182699 10 1 -0.000462029 -0.000083809 0.000175223 11 1 -0.000016180 -0.000056666 -0.000164558 12 1 -0.000462078 0.000083810 0.000175205 13 1 -0.000016137 0.000056673 -0.000164519 14 1 0.000008589 -0.000486241 0.000036246 15 6 0.000273183 -0.000000017 -0.000762312 16 6 0.001283535 0.001193367 0.000419313 17 6 0.001283567 -0.001193405 0.000419372 18 1 0.000103443 0.000000030 0.000758700 19 1 0.000100843 0.000153781 -0.000575931 20 1 0.000100819 -0.000153791 -0.000575910 21 1 0.000711459 0.000000002 -0.000118779 22 8 -0.001057346 0.001005874 -0.000150183 23 8 -0.001057339 -0.001005827 -0.000150037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283567 RMS 0.000528815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846395 RMS 0.000256710 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5702D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09069 0.09871 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20519 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27658 0.28068 Eigenvalues --- 0.30092 0.32587 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33834 Eigenvalues --- 0.34084 0.35496 0.35903 0.36215 0.36489 Eigenvalues --- 0.37869 0.39062 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24509021D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06981 -0.06981 Iteration 1 RMS(Cart)= 0.00576355 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.94190 0.00045 -0.00002 0.00166 0.00165 2.94354 R7 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.94182 -0.00027 0.00035 -0.00129 -0.00093 2.94089 R10 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R11 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R12 2.94190 0.00045 -0.00002 0.00166 0.00165 2.94354 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R15 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R16 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R17 2.07539 0.00074 0.00050 0.00221 0.00271 2.07810 R18 2.06995 0.00072 0.00034 0.00211 0.00245 2.07240 R19 2.67205 -0.00006 -0.00105 -0.00050 -0.00155 2.67049 R20 2.67205 -0.00006 -0.00105 -0.00050 -0.00155 2.67049 R21 2.93186 0.00063 0.00018 0.00268 0.00285 2.93471 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00110 -0.00206 -0.00316 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00110 -0.00206 -0.00316 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00089 -0.00195 -0.00284 2.16511 A3 2.11826 0.00021 0.00077 0.00185 0.00261 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00089 -0.00195 -0.00284 2.16511 A6 2.11826 0.00021 0.00077 0.00185 0.00261 2.12088 A7 1.88863 -0.00017 0.00017 -0.00061 -0.00044 1.88819 A8 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A9 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A10 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A11 1.85041 0.00011 -0.00047 0.00113 0.00066 1.85107 A12 1.91657 -0.00010 0.00013 -0.00032 -0.00019 1.91638 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.90487 0.00016 -0.00024 0.00208 0.00185 1.90671 A15 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A16 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A17 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A18 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A21 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A22 1.90487 0.00016 -0.00024 0.00208 0.00185 1.90671 A23 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.88863 -0.00017 0.00017 -0.00061 -0.00044 1.88819 A26 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A27 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A28 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A29 1.85041 0.00011 -0.00047 0.00113 0.00066 1.85107 A30 1.91657 -0.00010 0.00013 -0.00032 -0.00019 1.91638 A31 1.92304 -0.00013 -0.00219 -0.00172 -0.00392 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A33 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A34 1.89790 0.00028 0.00061 0.00144 0.00205 1.89995 A35 1.89790 0.00028 0.00061 0.00144 0.00205 1.89995 A36 1.88520 -0.00064 0.00030 -0.00123 -0.00096 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91171 A38 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98569 0.00045 0.00001 0.00328 0.00329 1.98898 A40 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00084 -0.00101 1.83075 A42 1.87049 -0.00010 0.00104 -0.00090 0.00014 1.87063 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91171 A44 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98569 0.00045 0.00001 0.00328 0.00329 1.98898 A46 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00084 -0.00101 1.83075 A48 1.87049 -0.00010 0.00104 -0.00090 0.00014 1.87063 A49 1.89156 0.00064 0.00012 0.00447 0.00456 1.89612 A50 1.89156 0.00064 0.00012 0.00447 0.00456 1.89612 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14024 -0.00001 0.00005 0.00141 0.00146 -3.14149 D3 -3.14024 0.00001 -0.00005 -0.00141 -0.00146 3.14149 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00923 -0.00001 0.00033 -0.00043 -0.00010 -1.00933 D6 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D7 0.99486 0.00008 -0.00019 0.00082 0.00063 0.99549 D8 2.13105 -0.00002 0.00037 0.00094 0.00132 2.13237 D9 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01627 D10 -2.14805 0.00007 -0.00014 0.00219 0.00204 -2.14600 D11 1.00923 0.00001 -0.00033 0.00042 0.00010 1.00933 D12 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D13 -0.99486 -0.00008 0.00019 -0.00082 -0.00063 -0.99549 D14 -2.13105 0.00002 -0.00037 -0.00094 -0.00132 -2.13237 D15 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01627 D16 2.14805 -0.00007 0.00014 -0.00219 -0.00204 2.14600 D17 -0.95597 0.00001 0.00033 -0.00030 0.00003 -0.95594 D18 1.16806 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D19 -3.07992 0.00001 0.00054 0.00063 0.00117 -3.07875 D20 -3.12084 0.00008 -0.00007 0.00069 0.00063 -3.12021 D21 -0.99681 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D22 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D23 1.08105 0.00010 0.00006 0.00051 0.00057 1.08163 D24 -3.07810 -0.00004 0.00007 -0.00062 -0.00054 -3.07865 D25 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D26 0.94506 -0.00005 -0.00018 0.00021 0.00002 0.94508 D27 3.09437 -0.00007 -0.00106 -0.00133 -0.00239 3.09198 D28 -1.09911 0.00010 -0.00007 -0.00015 -0.00021 -1.09932 D29 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D30 1.06564 0.00003 -0.00097 -0.00143 -0.00240 1.06324 D31 -3.12784 0.00020 0.00002 -0.00025 -0.00022 -3.12806 D32 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D33 -1.03019 -0.00005 -0.00075 -0.00169 -0.00244 -1.03263 D34 1.05952 0.00012 0.00023 -0.00050 -0.00026 1.05926 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10349 0.00009 -0.00018 0.00133 0.00115 2.10464 D37 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D38 -2.10349 -0.00009 0.00018 -0.00133 -0.00114 -2.10464 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07006 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D41 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D42 -2.07006 0.00011 -0.00051 0.00123 0.00072 -2.06935 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D45 3.12084 -0.00008 0.00007 -0.00070 -0.00063 3.12020 D46 -1.08105 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D47 -1.16806 0.00013 -0.00034 0.00142 0.00108 -1.16697 D48 0.99681 0.00006 0.00006 0.00043 0.00048 0.99729 D49 3.07810 0.00004 -0.00007 0.00061 0.00054 3.07865 D50 3.07992 -0.00001 -0.00054 -0.00063 -0.00117 3.07875 D51 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D52 1.04290 -0.00010 -0.00028 -0.00143 -0.00171 1.04119 D53 -0.94506 0.00005 0.00018 -0.00020 -0.00002 -0.94508 D54 -3.09437 0.00007 0.00106 0.00134 0.00239 -3.09198 D55 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09932 D56 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D57 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D58 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D59 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D60 1.03019 0.00005 0.00075 0.00169 0.00244 1.03262 D61 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D62 1.71040 0.00008 0.00127 0.01235 0.01362 1.72402 D63 -2.45950 0.00016 -0.00081 0.01118 0.01037 -2.44913 D64 -0.40267 0.00028 0.00041 0.01299 0.01340 -0.38928 D65 -1.71040 -0.00008 -0.00127 -0.01235 -0.01362 -1.72401 D66 2.45950 -0.00016 0.00081 -0.01118 -0.01037 2.44913 D67 0.40267 -0.00028 -0.00041 -0.01300 -0.01340 0.38928 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12048 -0.00005 -0.00087 -0.00091 -0.00178 2.11870 D70 -2.13863 -0.00029 0.00002 -0.00290 -0.00288 -2.14151 D71 -2.12048 0.00005 0.00087 0.00091 0.00178 -2.11870 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02408 -0.00024 0.00089 -0.00199 -0.00111 2.02297 D74 2.13863 0.00029 -0.00002 0.00290 0.00288 2.14152 D75 -2.02407 0.00024 -0.00089 0.00199 0.00110 -2.02297 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84983 -0.00005 0.00035 0.00745 0.00781 1.85764 D78 -0.24069 0.00007 0.00030 0.00734 0.00764 -0.23305 D79 -2.32284 0.00017 0.00047 0.00920 0.00968 -2.31316 D80 -1.84983 0.00005 -0.00035 -0.00745 -0.00781 -1.85764 D81 0.24069 -0.00007 -0.00030 -0.00733 -0.00764 0.23305 D82 2.32284 -0.00017 -0.00047 -0.00920 -0.00968 2.31316 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045352 0.001800 NO RMS Displacement 0.005763 0.001200 NO Predicted change in Energy=-3.111555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627929 -0.669323 1.488058 2 6 0 -0.627928 0.669311 1.488063 3 6 0 -0.731598 1.294431 0.115910 4 6 0 -2.038591 0.778129 -0.556021 5 6 0 -2.038592 -0.778122 -0.556028 6 6 0 -0.731600 -1.294431 0.115900 7 1 0 -0.712412 2.387504 0.150321 8 1 0 -0.559999 1.277842 2.385937 9 1 0 -0.560002 -1.277861 2.385927 10 1 0 -2.902934 1.169687 -0.011601 11 1 0 -2.103719 1.168194 -1.579653 12 1 0 -2.902935 -1.169683 -0.011610 13 1 0 -2.103720 -1.168179 -1.579662 14 1 0 -0.712415 -2.387505 0.150302 15 6 0 2.342783 -0.000001 0.275109 16 6 0 0.434994 0.776494 -0.761921 17 6 0 0.434993 -0.776489 -0.761926 18 1 0 2.237618 -0.000004 1.369754 19 1 0 0.336305 1.187011 -1.774282 20 1 0 0.336306 -1.186998 -1.774290 21 1 0 3.404659 -0.000001 0.001079 22 8 0 1.726999 -1.142975 -0.282976 23 8 0 1.727001 1.142975 -0.282971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511399 0.000000 4 C 2.874603 2.485979 1.557655 0.000000 5 C 2.485979 2.874603 2.540710 1.556251 0.000000 6 C 1.511399 2.397887 2.588862 2.540710 1.557655 7 H 3.337794 2.179192 1.093783 2.201762 3.504122 8 H 2.145286 1.086785 2.276564 3.330325 3.881801 9 H 1.086785 2.145286 3.434983 3.881801 3.330325 10 H 3.287336 2.770382 2.178651 1.093984 2.199420 11 H 3.868497 3.440599 2.184854 1.097367 2.200044 12 H 2.770382 3.287336 3.286766 2.199420 1.093984 13 H 3.440599 3.868497 3.289701 2.200044 1.097367 14 H 2.179192 3.337794 3.682146 3.504122 2.201762 15 C 3.277860 3.277859 3.339568 4.526886 4.526886 16 C 2.877950 2.490726 1.549122 2.482139 2.928796 17 C 2.490726 2.877949 2.533819 2.928796 2.482140 18 H 2.945055 2.945053 3.473317 4.753953 4.753954 19 H 3.875381 3.441025 2.173656 2.700273 3.314517 20 H 3.441025 3.875381 3.297084 3.314519 2.700274 21 H 4.349812 4.349811 4.335592 5.526736 5.526736 22 O 2.984392 3.459284 3.484932 4.236137 3.793066 23 O 3.459287 2.984395 2.495346 3.793066 4.236138 6 7 8 9 10 6 C 0.000000 7 H 3.682146 0.000000 8 H 3.434983 2.500512 0.000000 9 H 2.276564 4.296052 2.555702 0.000000 10 H 3.286765 2.511510 3.353987 4.150658 0.000000 11 H 3.289701 2.532836 4.256876 4.908367 1.759981 12 H 2.178651 4.180694 4.150658 3.353987 2.339371 13 H 2.184854 4.191832 4.908367 4.256876 2.926290 14 H 1.093783 4.775009 4.296052 2.500512 4.180693 15 C 3.339569 3.879429 3.809806 3.809808 5.382185 16 C 2.533819 2.178090 3.339217 3.888359 3.443739 17 C 1.549122 3.487059 3.888358 3.339216 3.936032 18 H 3.473319 3.986213 3.239164 3.239167 5.449917 19 H 3.297083 2.499017 4.256646 4.917956 3.687820 20 H 2.173656 4.192971 4.917956 4.256645 4.376496 21 H 4.335593 4.761589 4.799890 4.799891 6.415143 22 O 2.495346 4.313091 4.267764 3.517330 5.182502 23 O 3.484934 2.772603 3.517333 4.267768 4.637958 11 12 13 14 15 11 H 0.000000 12 H 2.926290 0.000000 13 H 2.336373 1.759981 0.000000 14 H 4.191833 2.511510 2.532837 0.000000 15 C 4.957438 5.382186 4.957439 3.879431 0.000000 16 C 2.695770 3.936031 3.300837 3.487059 2.306086 17 C 3.300837 3.443739 2.695771 2.178090 2.306086 18 H 5.376885 5.449919 5.376887 3.986217 1.099685 19 H 2.447846 4.376494 3.396839 4.192970 3.104021 20 H 3.396842 3.687821 2.447849 2.499017 3.104021 21 H 5.848557 6.415143 5.848557 4.761590 1.096665 22 O 4.658033 4.637957 4.044310 2.772603 1.413165 23 O 4.044309 5.182503 4.658033 4.313092 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552983 0.000000 18 H 2.897661 2.897662 0.000000 19 H 1.096877 2.211320 3.861212 0.000000 20 H 2.211319 1.096877 3.861212 2.374009 0.000000 21 H 3.162914 3.162914 1.798682 3.738408 3.738407 22 O 2.362843 1.425828 2.073314 3.096264 2.039604 23 O 1.425828 2.362843 2.073314 2.039604 3.096263 21 22 23 21 H 0.000000 22 O 2.049784 0.000000 23 O 2.049784 2.285950 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 -0.636748 -0.669319 1.480458 2 6 0 -0.636747 0.669314 1.480460 3 6 0 -0.730988 1.294431 0.107626 4 6 0 -2.033334 0.778127 -0.573267 5 6 0 -2.033335 -0.778124 -0.573270 6 6 0 -0.730989 -1.294431 0.107621 7 1 0 -0.712039 2.387504 0.142165 8 1 0 -0.574988 1.277847 2.378778 9 1 0 -0.574989 -1.277855 2.378774 10 1 0 -2.901397 1.169686 -0.034798 11 1 0 -2.091429 1.168190 -1.597322 12 1 0 -2.901398 -1.169684 -0.034802 13 1 0 -2.091430 -1.168183 -1.597327 14 1 0 -0.712042 -2.387504 0.142157 15 6 0 2.342226 0.000000 0.287943 16 6 0 0.441606 0.776492 -0.762169 17 6 0 0.441606 -0.776491 -0.762171 18 1 0 2.229545 0.000000 1.381840 19 1 0 0.349874 1.187006 -1.775185 20 1 0 0.349876 -1.187002 -1.775188 21 1 0 3.405960 -0.000001 0.021214 22 8 0 1.730292 -1.142975 -0.274356 23 8 0 1.730293 1.142975 -0.274356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401269 1.1612032 1.0588827 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 674.8119678962 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000693 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585701048 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000130750 -0.000140058 -0.000073965 2 6 0.000130735 0.000140062 -0.000073969 3 6 -0.000090671 0.000002467 0.000342959 4 6 0.000249890 -0.000136905 -0.000059208 5 6 0.000249892 0.000136913 -0.000059236 6 6 -0.000090688 -0.000002476 0.000343000 7 1 -0.000005265 0.000089766 -0.000029062 8 1 -0.000003328 -0.000024658 -0.000076463 9 1 -0.000003328 0.000024659 -0.000076463 10 1 -0.000019127 0.000070012 0.000044313 11 1 -0.000038982 0.000046401 -0.000024501 12 1 -0.000019130 -0.000070009 0.000044309 13 1 -0.000038976 -0.000046406 -0.000024499 14 1 -0.000005267 -0.000089762 -0.000029072 15 6 0.000234120 -0.000000015 0.000267778 16 6 0.000250871 0.000268586 -0.000238446 17 6 0.000250926 -0.000268580 -0.000238440 18 1 -0.000109937 0.000000000 0.000057531 19 1 0.000015848 0.000036291 -0.000066351 20 1 0.000015837 -0.000036308 -0.000066337 21 1 -0.000063627 -0.000000014 -0.000272809 22 8 -0.000520259 -0.000200240 0.000154442 23 8 -0.000520281 0.000200274 0.000154490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520281 RMS 0.000163511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389884 RMS 0.000088606 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= -3.06D-05 DEPred=-3.11D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2437D-01 Trust test= 9.84D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01055 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05553 0.06534 0.06861 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09660 0.10132 0.10200 Eigenvalues --- 0.11745 0.12148 0.12403 0.15056 0.16000 Eigenvalues --- 0.16866 0.18519 0.21739 0.23613 0.24235 Eigenvalues --- 0.25345 0.25538 0.27290 0.28069 0.28744 Eigenvalues --- 0.29839 0.32517 0.32905 0.33014 0.33089 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33758 Eigenvalues --- 0.33923 0.34911 0.35922 0.36215 0.36249 Eigenvalues --- 0.37314 0.39089 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99821505D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97965 0.03930 -0.01895 Iteration 1 RMS(Cart)= 0.00124288 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52990 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R7 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R10 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R11 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R12 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R14 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07860 R18 2.07240 0.00001 0.00004 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00025 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00025 0.00042 0.00016 2.67066 R21 2.93471 0.00026 -0.00001 0.00179 0.00178 2.93649 R22 2.07280 0.00007 -0.00002 0.00037 0.00035 2.07315 R23 2.69442 -0.00039 -0.00023 -0.00113 -0.00136 2.69306 R24 2.07280 0.00007 -0.00002 0.00037 0.00035 2.07315 R25 2.69442 -0.00039 -0.00023 -0.00113 -0.00136 2.69306 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00019 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00019 2.12107 A7 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A8 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A9 1.90130 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A10 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A14 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A15 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A16 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A17 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A18 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A21 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A22 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A23 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96478 A27 1.90130 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A28 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A29 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 A32 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A33 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92987 A34 1.89995 -0.00010 0.00012 -0.00088 -0.00076 1.89919 A35 1.89995 -0.00010 0.00012 -0.00088 -0.00076 1.89919 A36 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A37 1.91171 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98898 -0.00024 -0.00006 -0.00200 -0.00206 1.98692 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91171 0.00000 0.00005 -0.00024 -0.00018 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98898 -0.00024 -0.00006 -0.00200 -0.00206 1.98692 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89612 -0.00013 -0.00006 0.00092 0.00085 1.89698 A50 1.89612 -0.00013 -0.00006 0.00092 0.00085 1.89698 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14149 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D3 3.14149 0.00004 0.00002 0.00002 0.00004 3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D6 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D7 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D8 2.13237 0.00006 0.00007 0.00089 0.00097 2.13333 D9 -0.01627 -0.00002 -0.00001 0.00025 0.00024 -0.01603 D10 -2.14600 0.00000 -0.00008 0.00077 0.00069 -2.14532 D11 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D12 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D13 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D14 -2.13237 -0.00006 -0.00007 -0.00089 -0.00097 -2.13333 D15 0.01627 0.00002 0.00001 -0.00025 -0.00024 0.01603 D16 2.14600 0.00000 0.00008 -0.00077 -0.00069 2.14532 D17 -0.95594 0.00009 0.00009 0.00084 0.00092 -0.95502 D18 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D19 -3.07875 0.00003 0.00012 0.00030 0.00042 -3.07833 D20 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D21 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D22 1.04017 -0.00004 0.00000 -0.00050 -0.00050 1.03967 D23 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D24 -3.07865 0.00000 0.00003 0.00000 0.00003 -3.07861 D25 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D26 0.94508 0.00001 -0.00005 0.00047 0.00042 0.94550 D27 3.09198 0.00004 -0.00024 0.00168 0.00145 3.09342 D28 -1.09932 0.00005 -0.00002 0.00181 0.00179 -1.09753 D29 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D30 1.06324 0.00004 -0.00021 0.00131 0.00109 1.06434 D31 -3.12806 0.00005 0.00001 0.00143 0.00144 -3.12662 D32 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D33 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03136 D34 1.05926 0.00004 0.00007 0.00154 0.00161 1.06087 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D37 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D38 -2.10464 0.00005 0.00007 0.00030 0.00037 -2.10427 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D41 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D42 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95594 -0.00009 -0.00009 -0.00084 -0.00092 0.95502 D45 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D46 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D47 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D48 0.99729 0.00000 0.00001 0.00016 0.00016 0.99746 D49 3.07865 0.00000 -0.00003 0.00000 -0.00004 3.07861 D50 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D51 -1.04017 0.00004 0.00000 0.00050 0.00050 -1.03967 D52 1.04119 0.00004 -0.00004 0.00034 0.00030 1.04148 D53 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D54 -3.09198 -0.00004 0.00024 -0.00168 -0.00145 -3.09343 D55 1.09932 -0.00005 0.00002 -0.00181 -0.00179 1.09753 D56 1.08366 -0.00001 0.00002 -0.00009 -0.00007 1.08359 D57 -1.06324 -0.00004 0.00021 -0.00131 -0.00109 -1.06434 D58 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12662 D59 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D60 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D61 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D62 1.72402 0.00002 0.00007 0.00560 0.00567 1.72968 D63 -2.44913 0.00016 -0.00043 0.00671 0.00628 -2.44284 D64 -0.38928 0.00005 -0.00016 0.00548 0.00532 -0.38396 D65 -1.72401 -0.00002 -0.00007 -0.00560 -0.00567 -1.72968 D66 2.44913 -0.00016 0.00043 -0.00671 -0.00628 2.44284 D67 0.38928 -0.00005 0.00016 -0.00548 -0.00532 0.38396 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11870 0.00010 -0.00020 0.00140 0.00120 2.11991 D70 -2.14151 0.00023 0.00006 0.00247 0.00254 -2.13898 D71 -2.11870 -0.00010 0.00020 -0.00141 -0.00121 -2.11991 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02297 0.00013 0.00026 0.00107 0.00133 2.02430 D74 2.14152 -0.00023 -0.00006 -0.00247 -0.00254 2.13898 D75 -2.02297 -0.00013 -0.00026 -0.00107 -0.00133 -2.02430 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85764 -0.00004 -0.00006 0.00188 0.00182 1.85946 D78 -0.23305 0.00004 -0.00008 0.00325 0.00318 -0.22987 D79 -2.31316 -0.00002 -0.00007 0.00222 0.00215 -2.31101 D80 -1.85764 0.00004 0.00006 -0.00188 -0.00182 -1.85946 D81 0.23305 -0.00004 0.00008 -0.00325 -0.00318 0.22987 D82 2.31316 0.00002 0.00007 -0.00222 -0.00215 2.31101 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005712 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-4.970592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627000 -0.669389 1.487393 2 6 0 -0.626999 0.669378 1.487398 3 6 0 -0.732021 1.294664 0.115797 4 6 0 -2.038589 0.778067 -0.556392 5 6 0 -2.038590 -0.778060 -0.556398 6 6 0 -0.732023 -1.294664 0.115787 7 1 0 -0.713090 2.387914 0.150101 8 1 0 -0.558189 1.277456 2.385346 9 1 0 -0.558191 -1.277475 2.385336 10 1 0 -2.903010 1.169609 -0.011823 11 1 0 -2.103922 1.168364 -1.579991 12 1 0 -2.903012 -1.169606 -0.011833 13 1 0 -2.103923 -1.168348 -1.580001 14 1 0 -0.713093 -2.387915 0.150082 15 6 0 2.341930 -0.000002 0.276231 16 6 0 0.434789 0.776964 -0.762058 17 6 0 0.434788 -0.776959 -0.762063 18 1 0 2.239988 -0.000005 1.371447 19 1 0 0.337401 1.188067 -1.774510 20 1 0 0.337401 -1.188055 -1.774519 21 1 0 3.402887 -0.000002 -0.001944 22 8 0 1.724875 -1.143306 -0.279987 23 8 0 1.724877 1.143306 -0.279980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.397876 1.511059 0.000000 4 C 2.874851 2.486258 1.557508 0.000000 5 C 2.486258 2.874851 2.540700 1.556128 0.000000 6 C 1.511059 2.397876 2.589328 2.540700 1.557508 7 H 3.338094 2.179253 1.093952 2.201747 3.504210 8 H 2.145055 1.086648 2.276261 3.330885 3.882086 9 H 1.086648 2.145055 3.434664 3.882086 3.330885 10 H 3.287824 2.770942 2.178329 1.094113 2.199364 11 H 3.868782 3.440808 2.184894 1.097431 2.200131 12 H 2.770942 3.287824 3.286657 2.199364 1.094113 13 H 3.440808 3.868782 3.290026 2.200131 1.097431 14 H 2.179253 3.338094 3.682787 3.504210 2.201747 15 C 3.275598 3.275598 3.339322 4.526323 4.526324 16 C 2.877388 2.489783 1.549221 2.481914 2.928822 17 C 2.489783 2.877388 2.534502 2.928822 2.481914 18 H 2.946378 2.946377 3.476444 4.756909 4.756910 19 H 3.875594 3.440807 2.174462 2.701340 3.315838 20 H 3.440807 3.875594 3.298613 3.315840 2.701341 21 H 4.348125 4.348125 4.334453 5.524714 5.524714 22 O 2.979857 3.455545 3.483774 4.234588 3.791237 23 O 3.455546 2.979858 2.493170 3.791237 4.234589 6 7 8 9 10 6 C 0.000000 7 H 3.682787 0.000000 8 H 3.434664 2.500686 0.000000 9 H 2.276261 4.295969 2.554931 0.000000 10 H 3.286657 2.511222 3.355031 4.151237 0.000000 11 H 3.290027 2.532772 4.257357 4.908689 1.760027 12 H 2.178330 4.180662 4.151237 3.355031 2.339216 13 H 2.184894 4.192216 4.908689 4.257357 2.926392 14 H 1.093952 4.775829 4.295969 2.500686 4.180662 15 C 3.339323 3.879588 3.806699 3.806700 5.381484 16 C 2.534503 2.178260 3.338060 3.887520 3.443533 17 C 1.549221 3.487992 3.887519 3.338060 3.936100 18 H 3.476445 3.989300 3.238780 3.238782 5.452693 19 H 3.298612 2.499458 4.256110 4.917855 3.688857 20 H 2.174463 4.194669 4.917855 4.256110 4.377892 21 H 4.334453 4.760937 4.798038 4.798039 6.413456 22 O 2.493169 4.312559 4.263387 3.512027 5.180619 23 O 3.483775 2.770866 3.512029 4.263389 4.635724 11 12 13 14 15 11 H 0.000000 12 H 2.926391 0.000000 13 H 2.336712 1.760027 0.000000 14 H 4.192216 2.511222 2.532772 0.000000 15 C 4.957443 5.381484 4.957443 3.879589 0.000000 16 C 2.695785 3.936100 3.301261 3.487992 2.306276 17 C 3.301262 3.443533 2.695785 2.178260 2.306276 18 H 5.380114 5.452695 5.380114 3.989303 1.099950 19 H 2.449139 4.377891 3.398616 4.194668 3.104060 20 H 3.398618 3.688858 2.449140 2.499458 3.104059 21 H 5.846388 6.413457 5.846388 4.760938 1.096818 22 O 4.657630 4.635724 4.043558 2.770866 1.413251 23 O 4.043557 5.180620 4.657629 4.312560 1.413251 16 17 18 19 20 16 C 0.000000 17 C 1.553923 0.000000 18 H 2.900736 2.900736 0.000000 19 H 1.097064 2.212659 3.863729 0.000000 20 H 2.212659 1.097064 3.863729 2.376122 0.000000 21 H 3.160863 3.160863 1.799593 3.735064 3.735063 22 O 2.363081 1.425108 2.073574 3.097416 2.039783 23 O 1.425108 2.363081 2.073574 2.039783 3.097415 21 22 23 21 H 0.000000 22 O 2.049433 0.000000 23 O 2.049432 2.286612 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 -0.633724 -0.669385 1.480113 2 6 0 -0.633724 0.669383 1.480115 3 6 0 -0.730906 1.294664 0.107934 4 6 0 -2.033611 0.778065 -0.571709 5 6 0 -2.033612 -0.778063 -0.571711 6 6 0 -0.730907 -1.294664 0.107932 7 1 0 -0.712171 2.387915 0.142342 8 1 0 -0.570046 1.277463 2.378439 9 1 0 -0.570047 -1.277468 2.378436 10 1 0 -2.901130 1.169608 -0.032090 11 1 0 -2.093094 1.168358 -1.595666 12 1 0 -2.901131 -1.169607 -0.032093 13 1 0 -2.093094 -1.168354 -1.595668 14 1 0 -0.712173 -2.387915 0.142337 15 6 0 2.342079 0.000000 0.285935 16 6 0 0.440901 0.776962 -0.763237 17 6 0 0.440901 -0.776961 -0.763238 18 1 0 2.233880 0.000000 1.380550 19 1 0 0.349300 1.188062 -1.776231 20 1 0 0.349301 -1.188060 -1.776233 21 1 0 3.404608 0.000000 0.013827 22 8 0 1.728213 -1.143306 -0.273797 23 8 0 1.728214 1.143306 -0.273797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401002 1.1621969 1.0594339 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 674.9014427229 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000428 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585707286 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000024617 0.000091979 0.000002700 2 6 0.000024623 -0.000091977 0.000002698 3 6 -0.000076559 0.000025638 0.000002688 4 6 0.000059291 -0.000034033 0.000038639 5 6 0.000059289 0.000034039 0.000038628 6 6 -0.000076568 -0.000025636 0.000002710 7 1 0.000004301 -0.000021862 -0.000017283 8 1 0.000011753 0.000043229 -0.000011402 9 1 0.000011752 -0.000043230 -0.000011401 10 1 0.000006999 0.000023139 -0.000015887 11 1 -0.000009931 0.000025367 0.000013903 12 1 0.000007002 -0.000023138 -0.000015885 13 1 -0.000009931 -0.000025370 0.000013901 14 1 0.000004302 0.000021860 -0.000017289 15 6 0.000411257 -0.000000012 0.000181055 16 6 -0.000018466 -0.000046372 -0.000166460 17 6 -0.000018434 0.000046371 -0.000166460 18 1 -0.000072681 0.000000004 -0.000132456 19 1 0.000000945 -0.000042305 0.000021430 20 1 0.000000940 0.000042295 0.000021438 21 1 -0.000080588 -0.000000006 -0.000077411 22 8 -0.000131951 -0.000127269 0.000146057 23 8 -0.000131961 0.000127289 0.000146089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411257 RMS 0.000082089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131526 RMS 0.000032045 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= -6.24D-06 DEPred=-4.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3752D-02 Trust test= 1.25D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00732 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04851 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06684 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09206 0.10140 0.10338 Eigenvalues --- 0.11747 0.12151 0.12550 0.15284 0.16000 Eigenvalues --- 0.16853 0.18523 0.21833 0.23939 0.24233 Eigenvalues --- 0.25538 0.25941 0.27256 0.28070 0.28816 Eigenvalues --- 0.29992 0.32707 0.32905 0.33014 0.33082 Eigenvalues --- 0.33195 0.33197 0.33362 0.33381 0.33864 Eigenvalues --- 0.34502 0.35548 0.35934 0.36215 0.37135 Eigenvalues --- 0.39100 0.39447 0.52134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.28914366D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39790 -0.35879 -0.06151 0.02240 Iteration 1 RMS(Cart)= 0.00119515 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52990 -0.00004 0.00004 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R9 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R10 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R11 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R12 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R17 2.07860 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93649 -0.00006 0.00076 -0.00054 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00002 -0.00029 2.69278 R24 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00002 -0.00029 2.69278 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A8 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A9 1.90045 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A12 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A13 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A15 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A16 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A17 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A18 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A21 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A22 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A23 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A24 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A26 1.96478 0.00001 0.00005 0.00014 0.00020 1.96498 A27 1.90045 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A29 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.92987 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A33 1.92987 -0.00004 -0.00011 -0.00061 -0.00071 1.92916 A34 1.89919 0.00002 -0.00042 0.00048 0.00007 1.89927 A35 1.89919 0.00002 -0.00042 0.00048 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88507 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00069 -0.00048 -0.00117 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00060 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98692 -0.00007 -0.00069 -0.00048 -0.00117 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89698 0.00001 0.00048 0.00059 0.00106 1.89804 A50 1.89698 0.00001 0.00048 0.00059 0.00106 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00003 0.00057 0.00059 -3.14094 D3 3.14153 0.00000 -0.00003 -0.00057 -0.00059 3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D6 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D7 0.99622 0.00002 0.00037 0.00019 0.00056 0.99678 D8 2.13333 0.00001 0.00032 0.00063 0.00094 2.13428 D9 -0.01603 0.00000 0.00014 0.00045 0.00059 -0.01544 D10 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D11 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D12 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D13 -0.99622 -0.00002 -0.00037 -0.00019 -0.00056 -0.99678 D14 -2.13333 -0.00001 -0.00032 -0.00063 -0.00094 -2.13428 D15 0.01603 0.00000 -0.00014 -0.00045 -0.00059 0.01544 D16 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D17 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D18 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D19 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D20 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D22 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D23 1.08183 -0.00001 0.00008 -0.00017 -0.00008 1.08175 D24 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D25 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D26 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D27 3.09342 0.00001 0.00082 -0.00018 0.00065 3.09407 D28 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D29 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D30 1.06434 0.00000 0.00065 -0.00029 0.00036 1.06470 D31 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D32 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D33 -1.03136 0.00000 0.00065 -0.00029 0.00036 -1.03100 D34 1.06087 0.00001 0.00056 0.00018 0.00073 1.06160 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D37 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D38 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06923 0.00000 -0.00024 0.00014 -0.00009 2.06913 D41 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D42 -2.06923 0.00000 0.00024 -0.00014 0.00009 -2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D45 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D46 -1.08183 0.00001 -0.00008 0.00017 0.00008 -1.08175 D47 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D48 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D49 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D50 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D51 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D52 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D53 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D54 -3.09343 -0.00001 -0.00082 0.00018 -0.00064 -3.09407 D55 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D56 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D57 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D58 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D59 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10407 D60 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D61 -1.06087 -0.00001 -0.00056 -0.00018 -0.00073 -1.06160 D62 1.72968 -0.00003 0.00238 0.00255 0.00493 1.73461 D63 -2.44284 0.00007 0.00317 0.00271 0.00587 -2.43697 D64 -0.38396 0.00007 0.00251 0.00360 0.00611 -0.37785 D65 -1.72968 0.00003 -0.00238 -0.00255 -0.00493 -1.73461 D66 2.44284 -0.00007 -0.00317 -0.00271 -0.00588 2.43697 D67 0.38396 -0.00007 -0.00251 -0.00360 -0.00611 0.37785 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D70 -2.13898 0.00006 0.00089 0.00044 0.00133 -2.13764 D71 -2.11991 -0.00002 -0.00069 0.00017 -0.00052 -2.12043 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D74 2.13898 -0.00006 -0.00089 -0.00044 -0.00133 2.13764 D75 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85946 0.00002 0.00092 0.00201 0.00293 1.86239 D78 -0.22987 0.00003 0.00147 0.00209 0.00356 -0.22631 D79 -2.31101 0.00003 0.00108 0.00217 0.00325 -2.30776 D80 -1.85946 -0.00002 -0.00092 -0.00201 -0.00293 -1.86239 D81 0.22987 -0.00003 -0.00147 -0.00209 -0.00356 0.22631 D82 2.31101 -0.00003 -0.00108 -0.00217 -0.00325 2.30776 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008105 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-1.494244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627320 -0.669403 1.487184 2 6 0 -0.627319 0.669393 1.487189 3 6 0 -0.732735 1.294642 0.115721 4 6 0 -2.038949 0.778016 -0.556701 5 6 0 -2.038950 -0.778009 -0.556707 6 6 0 -0.732736 -1.294642 0.115711 7 1 0 -0.713825 2.387932 0.149814 8 1 0 -0.557721 1.277598 2.384960 9 1 0 -0.557723 -1.277616 2.384950 10 1 0 -2.903502 1.169731 -0.012383 11 1 0 -2.104091 1.168559 -1.580236 12 1 0 -2.903503 -1.169728 -0.012393 13 1 0 -2.104092 -1.168544 -1.580246 14 1 0 -0.713828 -2.387933 0.149796 15 6 0 2.343046 -0.000002 0.276500 16 6 0 0.434672 0.777023 -0.761566 17 6 0 0.434671 -0.777017 -0.761572 18 1 0 2.244277 -0.000006 1.371881 19 1 0 0.338373 1.188062 -1.774166 20 1 0 0.338372 -1.188049 -1.774175 21 1 0 3.402874 -0.000002 -0.005886 22 8 0 1.723646 -1.143572 -0.277132 23 8 0 1.723647 1.143573 -0.277125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338796 0.000000 3 C 2.397812 1.510952 0.000000 4 C 2.874924 2.486360 1.557321 0.000000 5 C 2.486360 2.874924 2.540520 1.556025 0.000000 6 C 1.510952 2.397812 2.589284 2.540520 1.557321 7 H 3.338165 2.179320 1.093985 2.201578 3.504043 8 H 2.145148 1.086623 2.276042 3.331214 3.882392 9 H 1.086623 2.145148 3.434609 3.882392 3.331215 10 H 3.288179 2.771293 2.178128 1.094155 2.199416 11 H 3.868854 3.440803 2.184670 1.097448 2.200224 12 H 2.771293 3.288180 3.286604 2.199416 1.094155 13 H 3.440803 3.868854 3.290017 2.200224 1.097448 14 H 2.179320 3.338165 3.682781 3.504043 2.201578 15 C 3.276725 3.276725 3.341015 4.527849 4.527849 16 C 2.876952 2.489239 1.549322 2.482090 2.928975 17 C 2.489239 2.876952 2.534611 2.928975 2.482090 18 H 2.950840 2.950840 3.480899 4.761384 4.761384 19 H 3.875454 3.440642 2.174926 2.702225 3.316520 20 H 3.440642 3.875455 3.298899 3.316521 2.702225 21 H 4.349691 4.349691 4.335222 5.524685 5.524685 22 O 2.977363 3.453507 3.483250 4.234121 3.790637 23 O 3.453508 2.977364 2.492181 3.790637 4.234121 6 7 8 9 10 6 C 0.000000 7 H 3.682781 0.000000 8 H 3.434610 2.500618 0.000000 9 H 2.276042 4.296096 2.555213 0.000000 10 H 3.286604 2.510977 3.355827 4.152035 0.000000 11 H 3.290017 2.532348 4.257456 4.908944 1.759893 12 H 2.178128 4.180664 4.152035 3.355828 2.339459 13 H 2.184670 4.192192 4.908944 4.257456 2.926565 14 H 1.093985 4.775865 4.296096 2.500618 4.180663 15 C 3.341015 3.881074 3.806877 3.806878 5.383121 16 C 2.534611 2.178230 3.337071 3.886766 3.443675 17 C 1.549322 3.488062 3.886766 3.337071 3.936307 18 H 3.480899 3.993252 3.241882 3.241882 5.457481 19 H 3.298898 2.499702 4.255506 4.917398 3.689712 20 H 2.174926 4.194818 4.917398 4.255506 4.378674 21 H 4.335222 4.761689 4.799449 4.799449 6.413945 22 O 2.492180 4.312201 4.260685 3.508461 5.179958 23 O 3.483251 2.769834 3.508461 4.260686 4.634791 11 12 13 14 15 11 H 0.000000 12 H 2.926565 0.000000 13 H 2.337104 1.759893 0.000000 14 H 4.192192 2.510977 2.532348 0.000000 15 C 4.958834 5.383121 4.958834 3.881075 0.000000 16 C 2.696078 3.936307 3.301634 3.488062 2.307215 17 C 3.301635 3.443675 2.696078 2.178230 2.307215 18 H 5.384129 5.457482 5.384129 3.993253 1.099825 19 H 2.450229 4.378674 3.399535 4.194818 3.104100 20 H 3.399536 3.689712 2.450229 2.499702 3.104100 21 H 5.845578 6.413945 5.845577 4.761689 1.096803 22 O 4.657854 4.634791 4.043551 2.769834 1.413477 23 O 4.043551 5.179958 4.657854 4.312201 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554040 0.000000 18 H 2.903454 2.903454 0.000000 19 H 1.097080 2.212726 3.865435 0.000000 20 H 2.212726 1.097080 3.865435 2.376111 0.000000 21 H 3.159912 3.159912 1.800163 3.732221 3.732221 22 O 2.363222 1.424957 2.073173 3.097840 2.040122 23 O 1.424957 2.363222 2.073173 2.040122 3.097839 21 22 23 21 H 0.000000 22 O 2.049667 0.000000 23 O 2.049667 2.287145 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 -0.632553 -0.669399 1.479910 2 6 0 -0.632553 0.669398 1.479911 3 6 0 -0.731206 1.294642 0.107936 4 6 0 -2.034089 0.778013 -0.570915 5 6 0 -2.034089 -0.778012 -0.570916 6 6 0 -0.731207 -1.294642 0.107936 7 1 0 -0.712465 2.387932 0.142119 8 1 0 -0.567383 1.277606 2.378011 9 1 0 -0.567383 -1.277607 2.378010 10 1 0 -2.901315 1.169730 -0.030868 11 1 0 -2.094184 1.168553 -1.594761 12 1 0 -2.901316 -1.169730 -0.030869 13 1 0 -2.094184 -1.168551 -1.594762 14 1 0 -0.712466 -2.387932 0.142117 15 6 0 2.343745 0.000000 0.283883 16 6 0 0.440512 0.777020 -0.763582 17 6 0 0.440512 -0.777020 -0.763582 18 1 0 2.239577 0.000000 1.378764 19 1 0 0.349207 1.188056 -1.776646 20 1 0 0.349207 -1.188055 -1.776646 21 1 0 3.404952 0.000000 0.006727 22 8 0 1.727083 -1.143573 -0.272792 23 8 0 1.727083 1.143573 -0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404755 1.1623327 1.0593511 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 674.9093921046 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709202 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000013701 0.000119495 0.000035889 2 6 0.000013705 -0.000119501 0.000035892 3 6 -0.000011744 0.000040094 -0.000100055 4 6 -0.000019836 0.000026004 0.000028221 5 6 -0.000019839 -0.000026003 0.000028221 6 6 -0.000011745 -0.000040089 -0.000100049 7 1 0.000003056 -0.000042546 0.000003844 8 1 0.000004300 0.000033044 0.000014015 9 1 0.000004300 -0.000033044 0.000014014 10 1 0.000014544 -0.000007297 -0.000018976 11 1 -0.000002739 -0.000002494 0.000007362 12 1 0.000014546 0.000007298 -0.000018973 13 1 -0.000002742 0.000002495 0.000007361 14 1 0.000003058 0.000042546 0.000003844 15 6 -0.000024275 -0.000000011 -0.000003977 16 6 -0.000043017 -0.000164072 -0.000032475 17 6 -0.000043011 0.000164067 -0.000032467 18 1 0.000027588 0.000000004 -0.000055909 19 1 -0.000001690 -0.000025191 0.000025407 20 1 -0.000001692 0.000025188 0.000025411 21 1 -0.000043642 0.000000001 -0.000007341 22 8 0.000063588 -0.000090254 0.000070363 23 8 0.000063586 0.000090265 0.000070378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164072 RMS 0.000049544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109822 RMS 0.000020926 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-06 DEPred=-1.49D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0844D-02 Trust test= 1.28D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00518 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07920 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24130 0.24232 Eigenvalues --- 0.25538 0.25945 0.27386 0.28070 0.28664 Eigenvalues --- 0.30317 0.32831 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35728 0.35946 0.36215 0.37017 Eigenvalues --- 0.39112 0.39619 0.52328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.52295434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34807 -0.40176 0.04214 0.01142 0.00012 Iteration 1 RMS(Cart)= 0.00072544 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.85529 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85529 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R8 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R9 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R10 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R11 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00008 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A8 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A12 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A15 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A16 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A17 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A21 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A22 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A23 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A31 1.92112 0.00000 0.00038 -0.00026 0.00011 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88507 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98533 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98533 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D3 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D6 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D7 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D8 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D9 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D10 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D11 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D12 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D14 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D15 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D16 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D19 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D20 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D21 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D22 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D25 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D26 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D27 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D28 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D29 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D30 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D31 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D32 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D33 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D34 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D37 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D38 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D41 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D42 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D45 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D46 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D47 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D48 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D49 3.07852 0.00001 -0.00003 0.00011 0.00007 3.07860 D50 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07828 D51 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D52 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D53 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D54 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D55 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D56 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D57 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D58 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D59 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D60 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D61 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D62 1.73461 0.00003 0.00125 0.00187 0.00312 1.73774 D63 -2.43697 0.00001 0.00159 0.00148 0.00307 -2.43390 D64 -0.37785 0.00001 0.00169 0.00129 0.00297 -0.37487 D65 -1.73461 -0.00003 -0.00125 -0.00187 -0.00312 -1.73774 D66 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43390 D67 0.37785 -0.00001 -0.00169 -0.00129 -0.00297 0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D71 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00083 0.00092 0.00175 1.86414 D78 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D79 -2.30776 0.00001 0.00090 0.00082 0.00173 -2.30603 D80 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86414 D81 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D82 2.30776 -0.00001 -0.00090 -0.00082 -0.00173 2.30603 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005607 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.097957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627641 -0.669380 1.487231 2 6 0 -0.627640 0.669369 1.487237 3 6 0 -0.733093 1.294556 0.115666 4 6 0 -2.039191 0.777993 -0.556911 5 6 0 -2.039192 -0.777987 -0.556917 6 6 0 -0.733095 -1.294556 0.115656 7 1 0 -0.714123 2.387804 0.149729 8 1 0 -0.557833 1.277755 2.384901 9 1 0 -0.557834 -1.277772 2.384891 10 1 0 -2.903846 1.169739 -0.012813 11 1 0 -2.104187 1.168537 -1.580457 12 1 0 -2.903847 -1.169736 -0.012822 13 1 0 -2.104188 -1.168523 -1.580466 14 1 0 -0.714125 -2.387804 0.149710 15 6 0 2.343592 -0.000002 0.276435 16 6 0 0.434681 0.776907 -0.761106 17 6 0 0.434680 -0.776901 -0.761112 18 1 0 2.247245 -0.000006 1.371950 19 1 0 0.338897 1.187814 -1.773782 20 1 0 0.338896 -1.187800 -1.773791 21 1 0 3.402719 -0.000002 -0.008395 22 8 0 1.723204 -1.143824 -0.275712 23 8 0 1.723205 1.143825 -0.275703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875044 2.486527 1.557269 0.000000 5 C 2.486527 2.875044 2.540412 1.555980 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 3.338078 2.179317 1.093943 2.201508 3.503910 8 H 2.145231 1.086650 2.276055 3.331432 3.882627 9 H 1.086650 2.145231 3.434672 3.882627 3.331433 10 H 3.288404 2.771575 2.178130 1.094137 2.199389 11 H 3.868958 3.440945 2.184630 1.097449 2.200185 12 H 2.771576 3.288404 3.286550 2.199389 1.094137 13 H 3.440945 3.868958 3.289911 2.200185 1.097449 14 H 2.179317 3.338078 3.682566 3.503910 2.201508 15 C 3.277548 3.277548 3.341814 4.528634 4.528634 16 C 2.876681 2.489003 1.549318 2.482285 2.929067 17 C 2.489003 2.876681 2.534436 2.929067 2.482285 18 H 2.954034 2.954034 3.483756 4.764380 4.764380 19 H 3.875251 3.440527 2.174988 2.702597 3.316690 20 H 3.440527 3.875251 3.298682 3.316691 2.702597 21 H 4.350721 4.350720 4.335460 5.524539 5.524539 22 O 2.976497 3.452843 3.483140 4.234155 3.790584 23 O 3.452843 2.976497 2.491845 3.790584 4.234155 6 7 8 9 10 6 C 0.000000 7 H 3.682566 0.000000 8 H 3.434672 2.500526 0.000000 9 H 2.276055 4.296141 2.555527 0.000000 10 H 3.286550 2.510974 3.356259 4.152477 0.000000 11 H 3.289912 2.532278 4.257605 4.909136 1.759819 12 H 2.178130 4.180598 4.152477 3.356260 2.339474 13 H 2.184630 4.192053 4.909136 4.257605 2.926509 14 H 1.093943 4.775608 4.296141 2.500526 4.180598 15 C 3.341814 3.881661 3.807435 3.807435 5.384010 16 C 2.534436 2.178155 3.336659 3.886398 3.443838 17 C 1.549318 3.487798 3.886398 3.336659 3.936383 18 H 3.483756 3.995642 3.244565 3.244565 5.460733 19 H 3.298682 2.499744 4.255216 4.917093 3.690084 20 H 2.174988 4.194487 4.917093 4.255216 4.378859 21 H 4.335460 4.761828 4.800677 4.800677 6.414131 22 O 2.491845 4.312071 4.259816 3.507119 5.179891 23 O 3.483141 2.769303 3.507119 4.259816 4.634585 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 2.337060 1.759819 0.000000 14 H 4.192053 2.510974 2.532278 0.000000 15 C 4.959462 5.384010 4.959462 3.881661 0.000000 16 C 2.696398 3.936383 3.301803 3.487798 2.307384 17 C 3.301803 3.443838 2.696398 2.178155 2.307384 18 H 5.386757 5.460733 5.386757 3.995643 1.099744 19 H 2.450797 4.378859 3.399758 4.194487 3.103723 20 H 3.399759 3.690084 2.450797 2.499744 3.103723 21 H 5.844902 6.414131 5.844901 4.761828 1.096758 22 O 4.658143 4.634585 4.043750 2.769304 1.413533 23 O 4.043750 5.179891 4.658142 4.312071 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904980 2.904980 0.000000 19 H 1.097056 2.212415 3.866308 0.000000 20 H 2.212415 1.097056 3.866308 2.375614 0.000000 21 H 3.159020 3.159020 1.800132 3.730215 3.730215 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 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 -0.632222 -0.669375 1.479901 2 6 0 -0.632222 0.669374 1.479901 3 6 0 -0.731373 1.294556 0.107858 4 6 0 -2.034367 0.777990 -0.570710 5 6 0 -2.034367 -0.777990 -0.570710 6 6 0 -0.731374 -1.294556 0.107858 7 1 0 -0.712560 2.387804 0.142004 8 1 0 -0.566540 1.277763 2.377875 9 1 0 -0.566540 -1.277764 2.377874 10 1 0 -2.901513 1.169737 -0.030591 11 1 0 -2.094660 1.168530 -1.594545 12 1 0 -2.901513 -1.169737 -0.030592 13 1 0 -2.094660 -1.168530 -1.594545 14 1 0 -0.712560 -2.387804 0.142003 15 6 0 2.344542 0.000000 0.282765 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243162 0.000000 1.377826 19 1 0 0.349286 1.187807 -1.776645 20 1 0 0.349286 -1.187807 -1.776645 21 1 0 3.404966 0.000000 0.002804 22 8 0 1.726697 -1.143824 -0.272222 23 8 0 1.726697 1.143824 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622976 1.0592413 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 674.9066174348 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000001446 0.000043749 0.000021323 2 6 0.000001450 -0.000043747 0.000021324 3 6 0.000002079 0.000024180 -0.000058751 4 6 -0.000011672 0.000031688 0.000011119 5 6 -0.000011671 -0.000031689 0.000011114 6 6 0.000002082 -0.000024177 -0.000058754 7 1 0.000002362 -0.000015229 0.000005304 8 1 0.000001158 0.000010977 0.000005540 9 1 0.000001158 -0.000010977 0.000005541 10 1 0.000009758 -0.000003302 -0.000003653 11 1 0.000003072 -0.000002713 0.000004383 12 1 0.000009761 0.000003301 -0.000003650 13 1 0.000003068 0.000002714 0.000004382 14 1 0.000002362 0.000015228 0.000005304 15 6 -0.000004561 0.000000003 -0.000061638 16 6 -0.000055608 -0.000082431 -0.000014487 17 6 -0.000055612 0.000082430 -0.000014484 18 1 0.000010355 -0.000000001 -0.000002718 19 1 -0.000008477 -0.000007034 0.000005051 20 1 -0.000008476 0.000007034 0.000005051 21 1 0.000015850 -0.000000002 0.000024720 22 8 0.000045059 0.000011795 0.000043989 23 8 0.000045056 -0.000011797 0.000043991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082431 RMS 0.000026917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067101 RMS 0.000011622 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.00D-07 DEPred=-3.10D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04596 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05543 0.06536 0.06884 Eigenvalues --- 0.07568 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10439 Eigenvalues --- 0.11750 0.12153 0.12471 0.14626 0.16000 Eigenvalues --- 0.16845 0.18528 0.20216 0.24231 0.24795 Eigenvalues --- 0.25538 0.25845 0.27423 0.28070 0.28584 Eigenvalues --- 0.30141 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33893 Eigenvalues --- 0.34492 0.35086 0.35954 0.36215 0.36339 Eigenvalues --- 0.39118 0.39462 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19529391D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13395 -0.03394 -0.19101 0.08506 0.00593 Iteration 1 RMS(Cart)= 0.00014915 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R10 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R11 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R12 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00022 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A8 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A15 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A16 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A17 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A21 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A22 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A23 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00004 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00004 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D6 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D7 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D9 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D10 -2.14370 0.00000 0.00010 -0.00007 0.00004 -2.14366 D11 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D12 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D13 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D15 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D16 2.14370 0.00000 -0.00010 0.00007 -0.00004 2.14366 D17 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D18 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D19 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D22 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D24 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D25 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D26 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D27 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D28 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D29 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D30 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D31 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D32 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D33 -1.03108 0.00000 -0.00007 -0.00002 -0.00010 -1.03118 D34 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D37 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D38 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D41 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D42 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D45 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D46 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D47 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D48 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D49 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D50 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D51 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D52 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D53 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D54 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D55 1.09630 0.00000 0.00003 -0.00005 -0.00002 1.09629 D56 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D57 -1.06475 0.00000 0.00004 -0.00005 0.00000 -1.06475 D58 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D59 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D60 1.03108 0.00000 0.00007 0.00002 0.00010 1.03118 D61 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D62 1.73774 0.00000 0.00031 0.00028 0.00060 1.73834 D63 -2.43390 -0.00001 0.00037 0.00008 0.00045 -2.43345 D64 -0.37487 0.00001 0.00045 0.00027 0.00071 -0.37416 D65 -1.73774 0.00000 -0.00031 -0.00028 -0.00060 -1.73834 D66 2.43390 0.00001 -0.00037 -0.00008 -0.00045 2.43345 D67 0.37487 -0.00001 -0.00045 -0.00027 -0.00071 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86414 0.00001 0.00032 0.00014 0.00046 1.86460 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30603 0.00001 0.00030 0.00010 0.00041 -2.30562 D80 -1.86414 -0.00001 -0.00032 -0.00014 -0.00046 -1.86460 D81 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30603 -0.00001 -0.00030 -0.00010 -0.00041 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.013921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,9) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2596 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8347 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0766 -DE/DX = 0.0 ! ! A12 A(7,3,16) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2239 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5384 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.98 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8463 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5384 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2596 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8347 -DE/DX = 0.0 ! ! A28 A(5,6,14) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0766 -DE/DX = 0.0 ! ! A30 A(14,6,17) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0347 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.7508 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.7508 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9499 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.1264 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 122.2997 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -0.8761 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -122.8249 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2997 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8249 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -176.3723 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 59.5406 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.971 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.3907 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.2163 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.098 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 177.8495 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -59.0767 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.8797 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.573 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 120.8797 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -118.5473 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.971 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -66.9376 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 57.1495 -DE/DX = 0.0 ! ! D49 D(12,5,6,17) 176.3907 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.3723 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -59.5406 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 59.7005 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.2163 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.2901 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 62.0681 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.098 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(14,6,17,20) 59.0767 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) -60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5651 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.452 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4787 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5651 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.452 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4787 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0452 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 106.8076 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.864 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1257 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -106.8076 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.864 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627641 -0.669380 1.487231 2 6 0 -0.627640 0.669369 1.487237 3 6 0 -0.733093 1.294556 0.115666 4 6 0 -2.039191 0.777993 -0.556911 5 6 0 -2.039192 -0.777987 -0.556917 6 6 0 -0.733095 -1.294556 0.115656 7 1 0 -0.714123 2.387804 0.149729 8 1 0 -0.557833 1.277755 2.384901 9 1 0 -0.557834 -1.277772 2.384891 10 1 0 -2.903846 1.169739 -0.012813 11 1 0 -2.104187 1.168537 -1.580457 12 1 0 -2.903847 -1.169736 -0.012822 13 1 0 -2.104188 -1.168523 -1.580466 14 1 0 -0.714125 -2.387804 0.149710 15 6 0 2.343592 -0.000002 0.276435 16 6 0 0.434681 0.776907 -0.761106 17 6 0 0.434680 -0.776901 -0.761112 18 1 0 2.247245 -0.000006 1.371950 19 1 0 0.338897 1.187814 -1.773782 20 1 0 0.338896 -1.187800 -1.773791 21 1 0 3.402719 -0.000002 -0.008395 22 8 0 1.723204 -1.143824 -0.275712 23 8 0 1.723205 1.143825 -0.275703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875044 2.486527 1.557269 0.000000 5 C 2.486527 2.875044 2.540412 1.555980 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 3.338078 2.179317 1.093943 2.201508 3.503910 8 H 2.145231 1.086650 2.276055 3.331432 3.882627 9 H 1.086650 2.145231 3.434672 3.882627 3.331433 10 H 3.288404 2.771575 2.178130 1.094137 2.199389 11 H 3.868958 3.440945 2.184630 1.097449 2.200185 12 H 2.771576 3.288404 3.286550 2.199389 1.094137 13 H 3.440945 3.868958 3.289911 2.200185 1.097449 14 H 2.179317 3.338078 3.682566 3.503910 2.201508 15 C 3.277548 3.277548 3.341814 4.528634 4.528634 16 C 2.876681 2.489003 1.549318 2.482285 2.929067 17 C 2.489003 2.876681 2.534436 2.929067 2.482285 18 H 2.954034 2.954034 3.483756 4.764380 4.764380 19 H 3.875251 3.440527 2.174988 2.702597 3.316690 20 H 3.440527 3.875251 3.298682 3.316691 2.702597 21 H 4.350721 4.350720 4.335460 5.524539 5.524539 22 O 2.976497 3.452843 3.483140 4.234155 3.790584 23 O 3.452843 2.976497 2.491845 3.790584 4.234155 6 7 8 9 10 6 C 0.000000 7 H 3.682566 0.000000 8 H 3.434672 2.500526 0.000000 9 H 2.276055 4.296141 2.555527 0.000000 10 H 3.286550 2.510974 3.356259 4.152477 0.000000 11 H 3.289912 2.532278 4.257605 4.909136 1.759819 12 H 2.178130 4.180598 4.152477 3.356260 2.339474 13 H 2.184630 4.192053 4.909136 4.257605 2.926509 14 H 1.093943 4.775608 4.296141 2.500526 4.180598 15 C 3.341814 3.881661 3.807435 3.807435 5.384010 16 C 2.534436 2.178155 3.336659 3.886398 3.443838 17 C 1.549318 3.487798 3.886398 3.336659 3.936383 18 H 3.483756 3.995642 3.244565 3.244565 5.460733 19 H 3.298682 2.499744 4.255216 4.917093 3.690084 20 H 2.174988 4.194487 4.917093 4.255216 4.378859 21 H 4.335460 4.761828 4.800677 4.800677 6.414131 22 O 2.491845 4.312071 4.259816 3.507119 5.179891 23 O 3.483141 2.769303 3.507119 4.259816 4.634585 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 2.337060 1.759819 0.000000 14 H 4.192053 2.510974 2.532278 0.000000 15 C 4.959462 5.384010 4.959462 3.881661 0.000000 16 C 2.696398 3.936383 3.301803 3.487798 2.307384 17 C 3.301803 3.443838 2.696398 2.178155 2.307384 18 H 5.386757 5.460733 5.386757 3.995643 1.099744 19 H 2.450797 4.378859 3.399758 4.194487 3.103723 20 H 3.399759 3.690084 2.450797 2.499744 3.103723 21 H 5.844902 6.414131 5.844901 4.761828 1.096758 22 O 4.658143 4.634585 4.043750 2.769304 1.413533 23 O 4.043750 5.179891 4.658142 4.312071 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904980 2.904980 0.000000 19 H 1.097056 2.212415 3.866308 0.000000 20 H 2.212415 1.097056 3.866308 2.375614 0.000000 21 H 3.159020 3.159020 1.800132 3.730215 3.730215 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 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 -0.632222 -0.669375 1.479901 2 6 0 -0.632222 0.669374 1.479901 3 6 0 -0.731373 1.294556 0.107858 4 6 0 -2.034367 0.777990 -0.570710 5 6 0 -2.034367 -0.777990 -0.570710 6 6 0 -0.731374 -1.294556 0.107858 7 1 0 -0.712560 2.387804 0.142004 8 1 0 -0.566540 1.277763 2.377875 9 1 0 -0.566540 -1.277764 2.377874 10 1 0 -2.901513 1.169737 -0.030591 11 1 0 -2.094660 1.168530 -1.594545 12 1 0 -2.901513 -1.169737 -0.030592 13 1 0 -2.094660 -1.168530 -1.594545 14 1 0 -0.712560 -2.387804 0.142003 15 6 0 2.344542 0.000000 0.282765 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243162 0.000000 1.377826 19 1 0 0.349286 1.187807 -1.776645 20 1 0 0.349286 -1.187807 -1.776645 21 1 0 3.404966 0.000000 0.002804 22 8 0 1.726697 -1.143824 -0.272222 23 8 0 1.726697 1.143824 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622976 1.0592413 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082385 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082385 7 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 10 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 11 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 12 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 13 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 14 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 17 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 20 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 23 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.006232 -0.047095 0.367828 0.002201 0.000968 -0.004543 2 C -0.036686 0.367828 -0.047095 -0.004543 0.005205 0.002201 3 C 0.369219 -0.042708 0.005446 -0.025572 -0.036319 0.001518 4 C -0.036562 0.003026 -0.000116 0.367222 0.360620 -0.030269 5 C 0.005288 -0.000116 0.003026 -0.030269 -0.032473 0.367222 6 C 0.000148 0.005446 -0.042708 0.001518 0.001133 -0.025572 7 H 0.606830 -0.005661 -0.000137 -0.002562 -0.001858 -0.000133 8 H -0.005661 0.592201 -0.006758 0.000506 -0.000170 -0.000009 9 H -0.000137 -0.006758 0.592201 -0.000009 0.000018 0.000506 10 H -0.002562 0.000506 -0.000009 0.583397 -0.036783 -0.009863 11 H -0.001858 -0.000170 0.000018 -0.036783 0.605967 0.004279 12 H -0.000133 -0.000009 0.000506 -0.009863 0.004279 0.583397 13 H -0.000157 0.000018 -0.000170 0.004279 -0.008683 -0.036783 14 H 0.000001 -0.000137 -0.005661 -0.000133 -0.000157 -0.002562 15 C -0.000365 -0.000082 -0.000082 0.000002 -0.000008 0.000002 16 C -0.037270 0.002309 0.000063 0.003783 -0.005205 0.000220 17 C 0.005480 0.000063 0.002309 0.000220 0.001435 0.003783 18 H 0.000090 0.000313 0.000313 0.000001 -0.000003 0.000001 19 H -0.003932 -0.000173 0.000019 -0.000230 0.006535 0.000020 20 H -0.000193 0.000019 -0.000173 0.000020 -0.000441 -0.000230 21 H -0.000004 -0.000003 -0.000003 0.000000 0.000000 0.000000 22 O -0.000065 -0.000027 0.000132 0.000001 0.000001 -0.000061 23 O 0.000432 0.000132 -0.000027 -0.000061 0.000069 0.000001 13 14 15 16 17 18 1 C 0.005205 -0.036686 0.001171 -0.028431 -0.026687 0.001422 2 C 0.000968 0.006232 0.001171 -0.026687 -0.028431 0.001422 3 C 0.001133 0.000148 0.000408 0.343218 -0.048107 0.002649 4 C -0.032473 0.005288 -0.000047 -0.033795 -0.016249 -0.000086 5 C 0.360620 -0.036562 -0.000047 -0.016249 -0.033795 -0.000086 6 C -0.036319 0.369219 0.000408 -0.048107 0.343218 0.002649 7 H -0.000157 0.000001 -0.000365 -0.037270 0.005480 0.000090 8 H 0.000018 -0.000137 -0.000082 0.002309 0.000063 0.000313 9 H -0.000170 -0.005661 -0.000082 0.000063 0.002309 0.000313 10 H 0.004279 -0.000133 0.000002 0.003783 0.000220 0.000001 11 H -0.008683 -0.000157 -0.000008 -0.005205 0.001435 -0.000003 12 H -0.036783 -0.002562 0.000002 0.000220 0.003783 0.000001 13 H 0.605967 -0.001858 -0.000008 0.001435 -0.005205 -0.000003 14 H -0.001858 0.606830 -0.000365 0.005480 -0.037270 0.000090 15 C -0.000008 -0.000365 4.639607 -0.059602 -0.059602 0.358832 16 C 0.001435 0.005480 -0.059602 4.892630 0.331143 0.001235 17 C -0.005205 -0.037270 -0.059602 0.331143 4.892630 0.001235 18 H -0.000003 0.000090 0.358832 0.001235 0.001235 0.673620 19 H -0.000441 -0.000193 0.006309 0.365726 -0.034798 -0.000527 20 H 0.006535 -0.003932 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 -0.000004 0.364983 0.003253 0.003253 -0.069857 22 O 0.000069 0.000432 0.264797 -0.036361 0.246287 -0.049626 23 O 0.000001 -0.000065 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 0.005344 -0.000935 2 C 0.005960 0.000872 0.000368 -0.000935 0.005344 3 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 4 C 0.000160 0.000491 0.000014 0.000215 0.002811 5 C 0.000491 0.000160 0.000014 0.002811 0.000215 6 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 7 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 8 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 9 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 10 H -0.000230 0.000020 0.000000 0.000001 -0.000061 11 H 0.006535 -0.000441 0.000000 0.000001 0.000069 12 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 13 H -0.000441 0.006535 0.000000 0.000069 0.000001 14 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003253 -0.036361 0.246287 17 C -0.034798 0.365726 0.003253 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.276459 5 C -0.276459 6 C -0.147984 7 H 0.131865 8 H 0.131078 9 H 0.131078 10 H 0.146875 11 H 0.135870 12 H 0.146875 13 H 0.135870 14 H 0.131865 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138807 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476684 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6755 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7015 YYYY= -445.6100 ZZZZ= -349.6688 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066174348D+02 E-N=-2.515053764183D+03 KE= 4.960199764825D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|PS4615|06- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.627641011,-0.6693797478,1.487 2314339|C,-0.62764028,0.6693690476,1.487236579|C,-0.7330933924,1.29455 57243,0.1156657096|C,-2.0391907627,0.7779930948,-0.556911315|C,-2.0391 91527,-0.7779865405,-0.556917423|C,-0.7330947793,-1.2945557535,0.11565 57566|H,-0.7141228633,2.3878036767,0.1497288085|H,-0.5578330165,1.2777 547346,2.3849009905|H,-0.5578344011,-1.277772419,2.3848911619|H,-2.903 8457117,1.1697386732,-0.012813075|H,-2.1041867804,1.1685374013,-1.5804 565553|H,-2.903847008,-1.1697355529,-0.0128224993|H,-2.1041876654,-1.1 685227361,-1.5804657509|H,-0.7141254332,-2.3878039872,0.1497104434|C,2 .343592225,-0.0000021248,0.276434695|C,0.4346811915,0.7769066207,-0.76 11058411|C,0.4346804255,-0.7769011474,-0.7611117403|H,2.2472445278,-0. 0000061447,1.3719501667|H,0.3388969431,1.1878135572,-1.77378229|H,0.33 88958858,-1.1878002963,-1.7737913233|H,3.4027192096,-0.0000015975,-0.0 083950809|O,1.7232035109,-1.1438241968,-0.2757116744|O,1.7232047127,1. 143824707,-0.2757031764||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58 57096|RMSD=4.111e-009|RMSF=2.692e-005|Dipole=-0.6590066,0.0000003,0.03 77121|Quadrupole=-0.694844,-1.3340597,2.0289037,-0.0000055,1.4614328,- 0.0000131|PG=C01 [X(C9H12O2)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 10 minutes 6.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:04:33 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.627641011,-0.6693797478,1.4872314339 C,0,-0.62764028,0.6693690476,1.487236579 C,0,-0.7330933924,1.2945557243,0.1156657096 C,0,-2.0391907627,0.7779930948,-0.556911315 C,0,-2.039191527,-0.7779865405,-0.556917423 C,0,-0.7330947793,-1.2945557535,0.1156557566 H,0,-0.7141228633,2.3878036767,0.1497288085 H,0,-0.5578330165,1.2777547346,2.3849009905 H,0,-0.5578344011,-1.277772419,2.3848911619 H,0,-2.9038457117,1.1697386732,-0.012813075 H,0,-2.1041867804,1.1685374013,-1.5804565553 H,0,-2.903847008,-1.1697355529,-0.0128224993 H,0,-2.1041876654,-1.1685227361,-1.5804657509 H,0,-0.7141254332,-2.3878039872,0.1497104434 C,0,2.343592225,-0.0000021248,0.276434695 C,0,0.4346811915,0.7769066207,-0.7611058411 C,0,0.4346804255,-0.7769011474,-0.7611117403 H,0,2.2472445278,-0.0000061447,1.3719501667 H,0,0.3388969431,1.1878135572,-1.77378229 H,0,0.3388958858,-1.1878002963,-1.7737913233 H,0,3.4027192096,-0.0000015975,-0.0083950809 O,0,1.7232035109,-1.1438241968,-0.2757116744 O,0,1.7232047127,1.143824707,-0.2757031764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2596 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8347 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0766 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2239 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.5384 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.98 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.8463 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.98 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8463 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.2239 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5384 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2596 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.8347 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0766 calculate D2E/DX2 analytically ! ! A30 A(14,6,17) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0347 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.7508 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 113.7508 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9499 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.9499 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 57.1264 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 122.2997 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) -0.8761 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,17) -122.8249 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.749 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.1264 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.2997 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.8249 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.9376 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -176.3723 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -57.1495 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 59.5406 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.971 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -176.3907 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -59.7006 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 54.2163 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.2901 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.8136 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -62.0681 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.098 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 60.8196 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 120.5731 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.8797 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.573 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 118.5473 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 120.8797 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -118.5473 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) 178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.971 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -66.9376 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 57.1495 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,17) 176.3907 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.3723 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -59.5406 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 59.7005 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -54.2163 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -177.2901 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.8136 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 62.0681 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -61.0058 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.098 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,16) -177.8495 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,20) 59.0767 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,22) -60.8196 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5651 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.452 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4787 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5651 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.452 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4787 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -122.4587 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0452 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 122.4587 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0452 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 106.8076 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.864 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1257 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -106.8076 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.864 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627641 -0.669380 1.487231 2 6 0 -0.627640 0.669369 1.487237 3 6 0 -0.733093 1.294556 0.115666 4 6 0 -2.039191 0.777993 -0.556911 5 6 0 -2.039192 -0.777987 -0.556917 6 6 0 -0.733095 -1.294556 0.115656 7 1 0 -0.714123 2.387804 0.149729 8 1 0 -0.557833 1.277755 2.384901 9 1 0 -0.557834 -1.277772 2.384891 10 1 0 -2.903846 1.169739 -0.012813 11 1 0 -2.104187 1.168537 -1.580457 12 1 0 -2.903847 -1.169736 -0.012822 13 1 0 -2.104188 -1.168523 -1.580466 14 1 0 -0.714125 -2.387804 0.149710 15 6 0 2.343592 -0.000002 0.276435 16 6 0 0.434681 0.776907 -0.761106 17 6 0 0.434680 -0.776901 -0.761112 18 1 0 2.247245 -0.000006 1.371950 19 1 0 0.338897 1.187814 -1.773782 20 1 0 0.338896 -1.187800 -1.773791 21 1 0 3.402719 -0.000002 -0.008395 22 8 0 1.723204 -1.143824 -0.275712 23 8 0 1.723205 1.143825 -0.275703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875044 2.486527 1.557269 0.000000 5 C 2.486527 2.875044 2.540412 1.555980 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 3.338078 2.179317 1.093943 2.201508 3.503910 8 H 2.145231 1.086650 2.276055 3.331432 3.882627 9 H 1.086650 2.145231 3.434672 3.882627 3.331433 10 H 3.288404 2.771575 2.178130 1.094137 2.199389 11 H 3.868958 3.440945 2.184630 1.097449 2.200185 12 H 2.771576 3.288404 3.286550 2.199389 1.094137 13 H 3.440945 3.868958 3.289911 2.200185 1.097449 14 H 2.179317 3.338078 3.682566 3.503910 2.201508 15 C 3.277548 3.277548 3.341814 4.528634 4.528634 16 C 2.876681 2.489003 1.549318 2.482285 2.929067 17 C 2.489003 2.876681 2.534436 2.929067 2.482285 18 H 2.954034 2.954034 3.483756 4.764380 4.764380 19 H 3.875251 3.440527 2.174988 2.702597 3.316690 20 H 3.440527 3.875251 3.298682 3.316691 2.702597 21 H 4.350721 4.350720 4.335460 5.524539 5.524539 22 O 2.976497 3.452843 3.483140 4.234155 3.790584 23 O 3.452843 2.976497 2.491845 3.790584 4.234155 6 7 8 9 10 6 C 0.000000 7 H 3.682566 0.000000 8 H 3.434672 2.500526 0.000000 9 H 2.276055 4.296141 2.555527 0.000000 10 H 3.286550 2.510974 3.356259 4.152477 0.000000 11 H 3.289912 2.532278 4.257605 4.909136 1.759819 12 H 2.178130 4.180598 4.152477 3.356260 2.339474 13 H 2.184630 4.192053 4.909136 4.257605 2.926509 14 H 1.093943 4.775608 4.296141 2.500526 4.180598 15 C 3.341814 3.881661 3.807435 3.807435 5.384010 16 C 2.534436 2.178155 3.336659 3.886398 3.443838 17 C 1.549318 3.487798 3.886398 3.336659 3.936383 18 H 3.483756 3.995642 3.244565 3.244565 5.460733 19 H 3.298682 2.499744 4.255216 4.917093 3.690084 20 H 2.174988 4.194487 4.917093 4.255216 4.378859 21 H 4.335460 4.761828 4.800677 4.800677 6.414131 22 O 2.491845 4.312071 4.259816 3.507119 5.179891 23 O 3.483141 2.769303 3.507119 4.259816 4.634585 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 2.337060 1.759819 0.000000 14 H 4.192053 2.510974 2.532278 0.000000 15 C 4.959462 5.384010 4.959462 3.881661 0.000000 16 C 2.696398 3.936383 3.301803 3.487798 2.307384 17 C 3.301803 3.443838 2.696398 2.178155 2.307384 18 H 5.386757 5.460733 5.386757 3.995643 1.099744 19 H 2.450797 4.378859 3.399758 4.194487 3.103723 20 H 3.399759 3.690084 2.450797 2.499744 3.103723 21 H 5.844902 6.414131 5.844901 4.761828 1.096758 22 O 4.658143 4.634585 4.043750 2.769304 1.413533 23 O 4.043750 5.179891 4.658142 4.312071 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904980 2.904980 0.000000 19 H 1.097056 2.212415 3.866308 0.000000 20 H 2.212415 1.097056 3.866308 2.375614 0.000000 21 H 3.159020 3.159020 1.800132 3.730215 3.730215 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 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 -0.632222 -0.669375 1.479901 2 6 0 -0.632222 0.669374 1.479901 3 6 0 -0.731373 1.294556 0.107858 4 6 0 -2.034367 0.777990 -0.570710 5 6 0 -2.034367 -0.777990 -0.570710 6 6 0 -0.731374 -1.294556 0.107858 7 1 0 -0.712560 2.387804 0.142004 8 1 0 -0.566540 1.277763 2.377875 9 1 0 -0.566540 -1.277764 2.377874 10 1 0 -2.901513 1.169737 -0.030591 11 1 0 -2.094660 1.168530 -1.594545 12 1 0 -2.901513 -1.169737 -0.030592 13 1 0 -2.094660 -1.168530 -1.594545 14 1 0 -0.712560 -2.387804 0.142003 15 6 0 2.344542 0.000000 0.282765 16 6 0 0.440417 0.776904 -0.763537 17 6 0 0.440417 -0.776904 -0.763538 18 1 0 2.243162 0.000000 1.377826 19 1 0 0.349286 1.187807 -1.776645 20 1 0 0.349286 -1.187807 -1.776645 21 1 0 3.404966 0.000000 0.002804 22 8 0 1.726697 -1.143824 -0.272222 23 8 0 1.726697 1.143824 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622976 1.0592413 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 674.9066174348 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\product_min_dft.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=164757868. 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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.45D-13 8.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941698 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082384 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082384 7 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 10 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 11 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 12 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 13 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 14 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 17 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 20 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 23 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.006232 -0.047095 0.367828 0.002201 0.000968 -0.004543 2 C -0.036686 0.367828 -0.047095 -0.004543 0.005205 0.002201 3 C 0.369219 -0.042708 0.005446 -0.025572 -0.036319 0.001518 4 C -0.036562 0.003026 -0.000116 0.367222 0.360620 -0.030269 5 C 0.005288 -0.000116 0.003026 -0.030269 -0.032473 0.367222 6 C 0.000148 0.005446 -0.042708 0.001518 0.001133 -0.025572 7 H 0.606830 -0.005661 -0.000137 -0.002562 -0.001858 -0.000133 8 H -0.005661 0.592201 -0.006758 0.000506 -0.000170 -0.000009 9 H -0.000137 -0.006758 0.592201 -0.000009 0.000018 0.000506 10 H -0.002562 0.000506 -0.000009 0.583397 -0.036783 -0.009863 11 H -0.001858 -0.000170 0.000018 -0.036783 0.605967 0.004279 12 H -0.000133 -0.000009 0.000506 -0.009863 0.004279 0.583397 13 H -0.000157 0.000018 -0.000170 0.004279 -0.008683 -0.036783 14 H 0.000001 -0.000137 -0.005661 -0.000133 -0.000157 -0.002562 15 C -0.000365 -0.000082 -0.000082 0.000002 -0.000008 0.000002 16 C -0.037270 0.002309 0.000063 0.003783 -0.005205 0.000220 17 C 0.005480 0.000063 0.002309 0.000220 0.001435 0.003783 18 H 0.000090 0.000313 0.000313 0.000001 -0.000003 0.000001 19 H -0.003932 -0.000173 0.000019 -0.000230 0.006535 0.000020 20 H -0.000193 0.000019 -0.000173 0.000020 -0.000441 -0.000230 21 H -0.000004 -0.000003 -0.000003 0.000000 0.000000 0.000000 22 O -0.000065 -0.000027 0.000132 0.000001 0.000001 -0.000061 23 O 0.000432 0.000132 -0.000027 -0.000061 0.000069 0.000001 13 14 15 16 17 18 1 C 0.005205 -0.036686 0.001171 -0.028431 -0.026687 0.001422 2 C 0.000968 0.006232 0.001171 -0.026687 -0.028431 0.001422 3 C 0.001133 0.000148 0.000408 0.343218 -0.048107 0.002649 4 C -0.032473 0.005288 -0.000047 -0.033795 -0.016249 -0.000086 5 C 0.360620 -0.036562 -0.000047 -0.016249 -0.033795 -0.000086 6 C -0.036319 0.369219 0.000408 -0.048107 0.343218 0.002649 7 H -0.000157 0.000001 -0.000365 -0.037270 0.005480 0.000090 8 H 0.000018 -0.000137 -0.000082 0.002309 0.000063 0.000313 9 H -0.000170 -0.005661 -0.000082 0.000063 0.002309 0.000313 10 H 0.004279 -0.000133 0.000002 0.003783 0.000220 0.000001 11 H -0.008683 -0.000157 -0.000008 -0.005205 0.001435 -0.000003 12 H -0.036783 -0.002562 0.000002 0.000220 0.003783 0.000001 13 H 0.605967 -0.001858 -0.000008 0.001435 -0.005205 -0.000003 14 H -0.001858 0.606830 -0.000365 0.005480 -0.037270 0.000090 15 C -0.000008 -0.000365 4.639607 -0.059602 -0.059602 0.358832 16 C 0.001435 0.005480 -0.059602 4.892630 0.331143 0.001235 17 C -0.005205 -0.037270 -0.059602 0.331143 4.892630 0.001235 18 H -0.000003 0.000090 0.358832 0.001235 0.001235 0.673620 19 H -0.000441 -0.000193 0.006309 0.365726 -0.034798 -0.000527 20 H 0.006535 -0.003932 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 -0.000004 0.364983 0.003253 0.003253 -0.069857 22 O 0.000069 0.000432 0.264797 -0.036361 0.246287 -0.049626 23 O 0.000001 -0.000065 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 0.005344 -0.000935 2 C 0.005960 0.000872 0.000368 -0.000935 0.005344 3 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 4 C 0.000160 0.000491 0.000014 0.000215 0.002811 5 C 0.000491 0.000160 0.000014 0.002811 0.000215 6 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 7 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 8 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 9 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 10 H -0.000230 0.000020 0.000000 0.000001 -0.000061 11 H 0.006535 -0.000441 0.000000 0.000001 0.000069 12 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 13 H -0.000441 0.006535 0.000000 0.000069 0.000001 14 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003253 -0.036361 0.246287 17 C -0.034798 0.365726 0.003253 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627299 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627349 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.276459 5 C -0.276459 6 C -0.147983 7 H 0.131865 8 H 0.131078 9 H 0.131078 10 H 0.146875 11 H 0.135870 12 H 0.146875 13 H 0.135870 14 H 0.131865 15 C 0.211411 16 C 0.129723 17 C 0.129723 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138807 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.091033 5 C 0.091033 6 C 0.049084 7 H -0.043183 8 H 0.011831 9 H 0.011831 10 H -0.040329 11 H -0.042335 12 H -0.040329 13 H -0.042335 14 H -0.043183 15 C 0.839479 16 C 0.434933 17 C 0.434933 18 H -0.093061 19 H -0.070860 20 H -0.070860 21 H -0.079989 22 O -0.688286 23 O -0.688286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023271 3 C 0.005901 4 C 0.008369 5 C 0.008369 6 C 0.005901 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688286 23 O -0.688286 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7016 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066174348D+02 E-N=-2.515053761820D+03 KE= 4.960199756341D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 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 --- -5.8771 -0.0004 0.0006 0.0008 8.7538 9.6998 Low frequencies --- 82.0107 179.8851 221.6575 Diagonal vibrational polarizability: 11.8380975 3.6654205 7.4602348 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 -- 82.0105 179.8805 221.6571 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1509 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 2 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 3 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 5 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 6 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 7 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 8 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 9 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 10 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 11 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 12 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 13 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 14 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 15 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 16 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 18 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 19 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 20 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 21 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 22 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 23 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0805 340.8107 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9146 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 4 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 5 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 6 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 7 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 8 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 9 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 10 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 11 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 13 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 14 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 15 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 23 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3577 482.8105 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 2 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 3 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 4 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 5 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 6 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 7 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 9 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 10 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 12 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 13 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 14 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 23 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 2 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 3 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 4 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 5 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 6 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 7 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 8 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 9 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 10 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 11 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 12 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 13 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 14 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 15 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 16 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 17 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 19 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 20 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 23 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.3297 791.6755 812.5850 Red. masses -- 7.1262 2.1583 4.8430 Frc consts -- 2.3261 0.7970 1.8841 IR Inten -- 3.8499 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 2 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 3 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 4 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 5 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 6 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 7 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 8 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 9 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 10 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 11 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 12 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 13 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 14 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 15 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7066 859.3939 865.8207 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 -0.02 0.04 0.13 -0.04 0.00 0.00 2 6 0.00 0.01 0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 3 6 0.03 0.12 0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 4 6 -0.02 0.09 -0.11 0.03 0.05 0.01 -0.10 0.13 0.00 5 6 -0.02 -0.09 -0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 6 6 0.03 -0.12 0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 7 1 0.08 0.12 0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 8 1 0.04 -0.02 0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 9 1 0.04 0.02 0.12 -0.12 0.30 0.32 0.19 0.03 0.01 10 1 0.04 -0.24 0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 11 1 -0.37 0.35 0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 12 1 0.04 0.24 0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 13 1 -0.37 -0.35 0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 14 1 0.08 -0.12 0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 15 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 16 6 0.00 0.06 -0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 17 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 0.02 0.08 0.03 18 1 0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.00 -0.02 19 1 0.05 0.13 -0.05 -0.15 0.23 0.26 -0.02 -0.17 0.00 20 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 -0.02 0.17 0.00 21 1 0.00 0.00 -0.02 0.00 0.03 0.00 -0.02 0.00 0.00 22 8 0.00 0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.00 23 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2199 959.8043 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 2 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 3 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 4 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 5 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 6 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 7 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 8 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 9 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 10 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 11 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 12 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 13 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 14 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5415 999.6205 1003.2431 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1219 9.9729 3.6438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 2 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 3 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 4 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 5 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 6 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 7 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 8 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 9 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 10 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 11 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 12 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 13 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 14 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 22 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 23 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6197 1055.8810 Red. masses -- 3.8593 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1445 8.9835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 2 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 3 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 4 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 5 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 6 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 7 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 8 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 9 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 10 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 11 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 12 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 13 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 14 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.6995 1114.8401 1140.4463 Red. masses -- 6.9740 1.7387 2.7904 Frc consts -- 5.0508 1.2732 2.1383 IR Inten -- 18.0120 0.1833 165.7619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 2 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 3 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 4 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 5 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 6 6 0.06 0.02 0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 7 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 8 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 9 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 10 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 11 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 12 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 13 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 14 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 22 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 23 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9777 1195.8850 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5713 14.4069 112.9434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 5 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 6 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 7 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 8 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 9 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 10 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 11 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 12 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 13 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 14 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 15 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2289 1223.0208 1262.4159 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 5 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 6 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 7 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 8 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 9 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 10 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 0.38 0.01 11 1 0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 12 1 -0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 13 1 0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 14 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 15 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 20 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 21 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1742 1326.5206 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 2 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 3 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 5 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 6 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 7 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 8 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 9 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 10 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 11 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 12 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 13 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 14 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2450 1357.9295 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 2 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 3 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 4 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 5 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 6 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 7 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 8 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 9 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 10 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 11 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 12 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 13 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 14 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1238 1377.1692 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 3 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 4 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 5 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 6 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 7 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 8 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 9 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 10 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 11 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 12 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 13 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 14 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1109 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5456 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.04 0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 4 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 6 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 7 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 8 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 9 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 10 1 -0.01 -0.07 0.04 0.02 0.00 0.03 0.13 -0.24 0.41 11 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 12 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 13 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 14 1 0.00 -0.04 0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 0.04 0.04 -0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.35 -0.18 -0.10 0.21 0.08 0.01 -0.04 0.01 0.01 20 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 21 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6845 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5871 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 9 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 11 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 12 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 13 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 14 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0884 3042.4306 3046.0039 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7820 1.1458 32.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 11 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 12 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 13 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9058 3061.7891 3075.8397 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0208 102.5437 88.4803 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 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 11 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 12 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 13 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 14 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4877 3098.4029 3099.9983 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5910 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 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 8 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 10 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 11 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 12 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 13 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 14 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2458 3185.5564 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 9 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 10 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379831552.735861703.80561 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.7 (Joules/Mol) 125.50112 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.56 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150354D-76 -76.822885 -176.891229 Total V=0 0.147898D+16 15.169963 34.930130 Vib (Bot) 0.372487D-90 -90.428889 -208.220211 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111663D+01 0.047907 0.110311 Vib (Bot) 3 0.891765D+00 -0.049750 -0.114553 Vib (Bot) 4 0.885540D+00 -0.052792 -0.121557 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366403D+02 1.563959 3.601148 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172346D+01 0.236401 0.544333 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416700 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001444 0.000043668 0.000021310 2 6 0.000001448 -0.000043668 0.000021312 3 6 0.000002083 0.000024193 -0.000058779 4 6 -0.000011654 0.000031716 0.000011124 5 6 -0.000011653 -0.000031717 0.000011120 6 6 0.000002087 -0.000024190 -0.000058781 7 1 0.000002359 -0.000015242 0.000005309 8 1 0.000001161 0.000010972 0.000005548 9 1 0.000001161 -0.000010971 0.000005548 10 1 0.000009745 -0.000003302 -0.000003649 11 1 0.000003067 -0.000002716 0.000004383 12 1 0.000009749 0.000003302 -0.000003646 13 1 0.000003064 0.000002717 0.000004382 14 1 0.000002360 0.000015242 0.000005308 15 6 -0.000004602 0.000000006 -0.000061654 16 6 -0.000055610 -0.000082412 -0.000014461 17 6 -0.000055615 0.000082411 -0.000014458 18 1 0.000010364 -0.000000001 -0.000002729 19 1 -0.000008480 -0.000007034 0.000005040 20 1 -0.000008479 0.000007034 0.000005040 21 1 0.000015852 -0.000000002 0.000024720 22 8 0.000045075 0.000011826 0.000044006 23 8 0.000045073 -0.000011830 0.000044008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082412 RMS 0.000026916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067088 RMS 0.000011621 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015575 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R10 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R11 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A15 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A16 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A17 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A21 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A22 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D6 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D7 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D8 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D9 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D10 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D11 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D12 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D13 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D15 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D18 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D19 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D22 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D25 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D26 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D27 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D28 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D29 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D30 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D31 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D32 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D33 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D34 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D37 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D38 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D41 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D42 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D45 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D46 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D47 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D48 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D49 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D50 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D51 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D52 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D53 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D54 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D55 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D56 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D57 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D58 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D59 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D60 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D61 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D62 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 D63 -2.43390 -0.00001 0.00000 0.00039 0.00039 -2.43351 D64 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D65 -1.73774 0.00000 0.00000 -0.00065 -0.00065 -1.73839 D66 2.43390 0.00001 0.00000 -0.00039 -0.00039 2.43351 D67 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86414 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D79 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D82 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-6.172449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,9) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2596 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8347 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0766 -DE/DX = 0.0 ! ! A12 A(7,3,16) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2239 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5384 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.98 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8463 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5384 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2596 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8347 -DE/DX = 0.0 ! ! A28 A(5,6,14) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0766 -DE/DX = 0.0 ! ! A30 A(14,6,17) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0347 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.7508 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.7508 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9499 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.1264 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 122.2997 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -0.8761 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -122.8249 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2997 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8249 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -176.3723 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 59.5406 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.971 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.3907 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.2163 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.098 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 177.8495 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -59.0767 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.8797 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.573 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 120.8797 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -118.5473 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.971 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -66.9376 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 57.1495 -DE/DX = 0.0 ! ! D49 D(12,5,6,17) 176.3907 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.3723 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -59.5406 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 59.7005 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.2163 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.2901 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 62.0681 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.098 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(14,6,17,20) 59.0767 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) -60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5651 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.452 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4787 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5651 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.452 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4787 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0452 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 106.8076 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.864 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1257 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -106.8076 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.864 -DE/DX = 0.0 ! ! 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PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:14:56 2018.