Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \exercise2_EXOproduct_opt_min_b3lyp_trial1.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; ----------------------------------------- exercise2_EXOproduct_opt_min_b3lyp_trial1 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03096 0.17028 0. C 0.03096 1.51165 0.00001 C -0.09264 2.14335 -1.37073 C -1.40901 1.61424 -2.00604 C -1.40901 0.06771 -2.00605 C -0.09265 -0.4614 -1.37075 H 0.10912 -0.46862 0.86497 H 0.10913 2.15054 0.86499 H -0.07566 3.24941 -1.32506 H -2.27036 1.99683 -1.43027 H -2.27036 -0.31488 -1.43029 H -0.07567 -1.56747 -1.32509 H -1.52532 2.00638 -3.03012 H -1.52532 -0.32441 -3.03014 C 1.05896 0.06164 -2.27232 C 1.05896 1.62031 -2.27232 C 2.95668 0.84097 -1.13466 H 1.03607 -0.39278 -3.28053 H 1.03607 2.07474 -3.28052 H 4.01958 0.84097 -1.41118 H 2.73828 0.84097 -0.05746 O 2.35371 1.99305 -1.75298 O 2.35371 -0.3111 -1.75298 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(1,7) 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(3,9) 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(4,13) 1.1027 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1044 estimate D2E/DX2 ! ! R14 R(5,14) 1.1027 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,15) 1.5533 estimate D2E/DX2 ! ! R17 R(15,16) 1.5587 estimate D2E/DX2 ! ! R18 R(15,18) 1.1061 estimate D2E/DX2 ! ! R19 R(15,23) 1.444 estimate D2E/DX2 ! ! R20 R(16,19) 1.1061 estimate D2E/DX2 ! ! R21 R(16,22) 1.444 estimate D2E/DX2 ! ! R22 R(17,20) 1.0983 estimate D2E/DX2 ! ! R23 R(17,21) 1.0991 estimate D2E/DX2 ! ! R24 R(17,22) 1.4398 estimate D2E/DX2 ! ! R25 R(17,23) 1.4398 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3393 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3393 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0067 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2819 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2189 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.9306 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7093 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.0217 estimate D2E/DX2 ! ! A12 A(9,3,16) 110.4248 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.236 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.3541 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.268 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.8302 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.1817 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.268 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.8302 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2361 estimate D2E/DX2 ! ! A23 A(6,5,14) 110.354 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.1818 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.282 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.2189 estimate D2E/DX2 ! ! A27 A(1,6,15) 108.9305 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7092 estimate D2E/DX2 ! ! A29 A(5,6,15) 106.0217 estimate D2E/DX2 ! ! A30 A(12,6,15) 110.4249 estimate D2E/DX2 ! ! A31 A(6,15,16) 109.6782 estimate D2E/DX2 ! ! A32 A(6,15,18) 112.0479 estimate D2E/DX2 ! ! A33 A(6,15,23) 111.6606 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2569 estimate D2E/DX2 ! ! A35 A(16,15,23) 104.9595 estimate D2E/DX2 ! ! A36 A(18,15,23) 103.906 estimate D2E/DX2 ! ! A37 A(3,16,15) 109.6782 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0479 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.6609 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.2568 estimate D2E/DX2 ! ! A41 A(15,16,22) 104.9594 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9059 estimate D2E/DX2 ! ! A43 A(20,17,21) 116.0434 estimate D2E/DX2 ! ! A44 A(20,17,22) 107.2872 estimate D2E/DX2 ! ! A45 A(20,17,23) 107.2873 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.7344 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.7343 estimate D2E/DX2 ! ! A48 A(22,17,23) 106.2863 estimate D2E/DX2 ! ! A49 A(16,22,17) 108.869 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9891 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9891 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6545 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.2838 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 56.694 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 122.3555 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7063 estimate D2E/DX2 ! ! D10 D(7,1,6,15) -123.2961 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6546 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.2836 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6937 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3555 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7063 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.2961 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7446 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.3539 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -177.2692 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.1202 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -57.0217 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 59.3551 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5401 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.3614 estimate D2E/DX2 ! ! D25 D(16,3,4,13) -60.9846 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 53.7722 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2345 estimate D2E/DX2 ! ! D28 D(2,3,16,22) -62.1409 estimate D2E/DX2 ! ! D29 D(4,3,16,15) -61.3935 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5998 estimate D2E/DX2 ! ! D31 D(4,3,16,22) -177.3066 estimate D2E/DX2 ! ! D32 D(9,3,16,15) 177.4352 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -54.5715 estimate D2E/DX2 ! ! D34 D(9,3,16,22) 61.5221 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0002 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.4768 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -122.2423 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4764 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0003 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 117.2812 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 122.2428 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -117.2805 estimate D2E/DX2 ! ! D43 D(13,4,5,14) 0.0004 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7443 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.1199 estimate D2E/DX2 ! ! D46 D(4,5,6,15) -61.5403 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.3543 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 57.0214 estimate D2E/DX2 ! ! D49 D(11,5,6,15) 177.3612 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 177.2689 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -59.3555 estimate D2E/DX2 ! ! D52 D(14,5,6,15) 60.9843 estimate D2E/DX2 ! ! D53 D(1,6,15,16) -53.7726 estimate D2E/DX2 ! ! D54 D(1,6,15,18) 178.234 estimate D2E/DX2 ! ! D55 D(1,6,15,23) 62.1404 estimate D2E/DX2 ! ! D56 D(5,6,15,16) 61.3932 estimate D2E/DX2 ! ! D57 D(5,6,15,18) -66.6001 estimate D2E/DX2 ! ! D58 D(5,6,15,23) 177.3063 estimate D2E/DX2 ! ! D59 D(12,6,15,16) -177.4355 estimate D2E/DX2 ! ! D60 D(12,6,15,18) 54.5711 estimate D2E/DX2 ! ! D61 D(12,6,15,23) -61.5225 estimate D2E/DX2 ! ! D62 D(6,15,16,3) 0.0002 estimate D2E/DX2 ! ! D63 D(6,15,16,19) -126.7564 estimate D2E/DX2 ! ! D64 D(6,15,16,22) 120.087 estimate D2E/DX2 ! ! D65 D(18,15,16,3) 126.757 estimate D2E/DX2 ! ! D66 D(18,15,16,19) 0.0003 estimate D2E/DX2 ! ! D67 D(18,15,16,22) -113.1563 estimate D2E/DX2 ! ! D68 D(23,15,16,3) -120.0863 estimate D2E/DX2 ! ! D69 D(23,15,16,19) 113.1571 estimate D2E/DX2 ! ! D70 D(23,15,16,22) 0.0005 estimate D2E/DX2 ! ! D71 D(6,15,23,17) -103.9015 estimate D2E/DX2 ! ! D72 D(16,15,23,17) 14.8589 estimate D2E/DX2 ! ! D73 D(18,15,23,17) 135.1393 estimate D2E/DX2 ! ! D74 D(3,16,22,17) 103.9008 estimate D2E/DX2 ! ! D75 D(15,16,22,17) -14.8597 estimate D2E/DX2 ! ! D76 D(19,16,22,17) -135.14 estimate D2E/DX2 ! ! D77 D(20,17,22,16) 138.9261 estimate D2E/DX2 ! ! D78 D(21,17,22,16) -94.1927 estimate D2E/DX2 ! ! D79 D(23,17,22,16) 24.3968 estimate D2E/DX2 ! ! D80 D(20,17,23,15) -138.9257 estimate D2E/DX2 ! ! D81 D(21,17,23,15) 94.1931 estimate D2E/DX2 ! ! D82 D(22,17,23,15) -24.3964 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 0.030960 0.170279 0.000000 2 6 0 0.030961 1.511652 0.000007 3 6 0 -0.092642 2.143348 -1.370732 4 6 0 -1.409011 1.614240 -2.006040 5 6 0 -1.409012 0.067715 -2.006050 6 6 0 -0.092646 -0.461402 -1.370745 7 1 0 0.109123 -0.468620 0.864973 8 1 0 0.109126 2.150543 0.864986 9 1 0 -0.075656 3.249410 -1.325062 10 1 0 -2.270360 1.996831 -1.430272 11 1 0 -2.270364 -0.314883 -1.430291 12 1 0 -0.075665 -1.567466 -1.325086 13 1 0 -1.525324 2.006382 -3.030119 14 1 0 -1.525319 -0.324413 -3.030135 15 6 0 1.058958 0.061639 -2.272321 16 6 0 1.058958 1.620312 -2.272316 17 6 0 2.956681 0.840973 -1.134660 18 1 0 1.036074 -0.392783 -3.280527 19 1 0 1.036068 2.074740 -3.280520 20 1 0 4.019585 0.840971 -1.411177 21 1 0 2.738285 0.840974 -0.057455 22 8 0 2.353715 1.993049 -1.752980 23 8 0 2.353711 -0.311103 -1.752976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514346 0.000000 4 C 2.860548 2.471491 1.554477 0.000000 5 C 2.471493 2.860549 2.538644 1.546525 0.000000 6 C 1.514345 2.405656 2.604750 2.538643 1.554476 7 H 1.078184 2.162349 3.444047 3.858206 3.291681 8 H 2.162350 1.078184 2.244816 3.291679 3.858207 9 H 3.353834 2.187916 1.107135 2.217058 3.516357 10 H 3.267728 2.752667 2.183453 1.104449 2.189733 11 H 2.752673 3.267733 3.284649 2.189733 1.104449 12 H 2.187917 3.353835 3.711134 3.516356 2.217057 13 H 3.869744 3.442157 2.196566 1.102743 2.195604 14 H 3.442157 3.869742 3.300913 2.195603 1.102743 15 C 2.496402 2.884925 2.544122 2.927857 2.482300 16 C 2.884926 2.496405 1.553256 2.482299 2.927854 17 C 3.208914 3.208912 3.324196 4.518463 4.518465 18 H 3.476946 3.924160 3.369462 3.410410 2.795496 19 H 3.924159 3.476948 2.219456 2.795491 3.410402 20 H 4.283734 4.283734 4.313726 5.515565 5.515566 21 H 2.789757 2.789752 3.381571 4.647041 4.647045 22 O 3.433747 2.949558 2.480598 3.790204 4.234273 23 O 2.949547 3.433737 3.486414 4.234273 3.790202 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444047 2.619163 0.000000 9 H 3.711132 4.319044 2.457227 0.000000 10 H 3.284645 4.124141 3.309651 2.529179 0.000000 11 H 2.183454 3.309657 4.124148 4.187123 2.311714 12 H 1.107136 2.457228 4.319045 4.816876 4.187119 13 H 3.300916 4.895793 4.226589 2.560054 1.764846 14 H 2.196564 4.226590 4.895793 4.216753 2.915960 15 C 1.553256 3.320538 3.886952 3.513763 3.941874 16 C 2.544122 3.886953 3.320541 2.199682 3.454731 17 C 3.324201 3.717816 3.717812 3.877098 5.361469 18 H 2.219456 4.248548 4.951062 4.280813 4.479532 19 H 3.369459 4.951062 4.248551 2.537636 3.789717 20 H 4.313729 4.710372 4.710370 4.751736 6.395294 21 H 3.381580 3.078701 3.078692 3.914800 5.320447 22 O 3.486419 4.236943 3.452062 2.768285 4.635324 23 O 2.480595 3.452049 4.236931 4.331534 5.178101 11 12 13 14 15 11 H 0.000000 12 H 2.529177 0.000000 13 H 2.915957 4.216757 0.000000 14 H 1.764847 2.560053 2.330795 0.000000 15 C 3.454731 2.199683 3.321866 2.720626 0.000000 16 C 3.941874 3.513765 2.720630 3.321857 1.558673 17 C 5.361474 3.877108 5.003930 5.003926 2.345845 18 H 3.789720 2.537635 3.518445 2.574511 1.106120 19 H 4.479524 4.280810 2.574510 3.518427 2.251569 20 H 6.395297 4.751742 5.892807 5.892801 3.180289 21 H 5.320456 3.914816 5.326656 5.326657 2.886717 22 O 5.178106 4.331541 4.083896 4.695600 2.382531 23 O 4.635322 2.768286 4.695609 4.083893 1.443967 16 17 18 19 20 16 C 0.000000 17 C 2.345844 0.000000 18 H 2.251569 3.132991 0.000000 19 H 1.106121 3.132994 2.467523 0.000000 20 H 3.180290 1.098283 3.730678 3.730684 0.000000 21 H 2.886714 1.099121 3.848100 3.848099 1.863946 22 O 1.443966 1.439850 3.124383 2.018971 2.054078 23 O 2.382533 1.439850 2.018973 3.124391 2.054078 21 22 23 21 H 0.000000 22 O 2.085660 0.000000 23 O 2.085658 2.304152 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 -0.600311 -0.670694 1.469701 2 6 0 -0.600310 0.670679 1.469708 3 6 0 -0.723913 1.302375 0.098969 4 6 0 -2.040282 0.773267 -0.536339 5 6 0 -2.040283 -0.773258 -0.536349 6 6 0 -0.723917 -1.302375 0.098956 7 1 0 -0.522148 -1.309593 2.334674 8 1 0 -0.522145 1.309570 2.334687 9 1 0 -0.706927 2.408437 0.144639 10 1 0 -2.901631 1.155858 0.039429 11 1 0 -2.901635 -1.155856 0.039410 12 1 0 -0.706936 -2.408439 0.144615 13 1 0 -2.156595 1.165409 -1.560418 14 1 0 -2.156590 -1.165386 -1.560434 15 6 0 0.427687 -0.779334 -0.802620 16 6 0 0.427687 0.779339 -0.802615 17 6 0 2.325410 0.000000 0.335041 18 1 0 0.404803 -1.233756 -1.810826 19 1 0 0.404797 1.233767 -1.810819 20 1 0 3.388314 -0.000002 0.058524 21 1 0 2.107014 0.000001 1.412246 22 8 0 1.722444 1.152076 -0.283279 23 8 0 1.722440 -1.152076 -0.283275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270268 1.1691508 1.0616817 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 673.4235603195 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889120 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 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 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 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47814 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13538 2.20953 2.22000 2.22768 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77601 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00084 4.17351 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947629 0.660055 -0.042523 -0.031480 -0.031765 0.358594 2 C 0.660055 4.947629 0.358595 -0.031765 -0.031480 -0.042523 3 C -0.042523 0.358595 5.078233 0.324317 -0.043306 0.006093 4 C -0.031480 -0.031765 0.324317 5.119568 0.350663 -0.043306 5 C -0.031765 -0.031480 -0.043306 0.350663 5.119567 0.324317 6 C 0.358594 -0.042523 0.006093 -0.043306 0.324317 5.078232 7 H 0.369106 -0.046766 0.005173 -0.000074 0.003128 -0.044144 8 H -0.046766 0.369106 -0.044144 0.003128 -0.000074 0.005173 9 H 0.005950 -0.036216 0.369029 -0.035480 0.005142 0.000119 10 H 0.002186 -0.004830 -0.025617 0.365772 -0.031501 0.001584 11 H -0.004830 0.002185 0.001584 -0.031501 0.365772 -0.025617 12 H -0.036216 0.005950 0.000119 0.005142 -0.035480 0.369029 13 H 0.000989 0.005332 -0.035456 0.360642 -0.033265 0.001162 14 H 0.005332 0.000989 0.001162 -0.033265 0.360642 -0.035456 15 C -0.026568 -0.027357 -0.047075 -0.015262 -0.036239 0.340650 16 C -0.027357 -0.026568 0.340650 -0.036239 -0.015262 -0.047075 17 C -0.000448 -0.000448 -0.000433 -0.000067 -0.000067 -0.000433 18 H 0.005473 0.000678 0.002811 0.000281 0.000328 -0.057028 19 H 0.000678 0.005473 -0.057028 0.000328 0.000281 0.002811 20 H 0.000436 0.000436 -0.000393 0.000013 0.000013 -0.000393 21 H 0.001987 0.001987 0.002878 -0.000109 -0.000109 0.002878 22 O -0.001084 0.005853 -0.050860 0.002987 0.000216 0.000026 23 O 0.005853 -0.001084 0.000026 0.000216 0.002987 -0.050861 7 8 9 10 11 12 1 C 0.369106 -0.046766 0.005950 0.002186 -0.004830 -0.036216 2 C -0.046766 0.369106 -0.036216 -0.004830 0.002185 0.005950 3 C 0.005173 -0.044144 0.369029 -0.025617 0.001584 0.000119 4 C -0.000074 0.003128 -0.035480 0.365772 -0.031501 0.005142 5 C 0.003128 -0.000074 0.005142 -0.031501 0.365772 -0.035480 6 C -0.044144 0.005173 0.000119 0.001584 -0.025617 0.369029 7 H 0.589128 -0.006060 -0.000128 -0.000019 0.000595 -0.005898 8 H -0.006060 0.589128 -0.005898 0.000595 -0.000019 -0.000128 9 H -0.000128 -0.005898 0.605002 -0.002447 -0.000131 0.000002 10 H -0.000019 0.000595 -0.002447 0.590344 -0.010915 -0.000131 11 H 0.000595 -0.000019 -0.000131 -0.010915 0.590344 -0.002447 12 H -0.005898 -0.000128 0.000002 -0.000131 -0.002447 0.605002 13 H 0.000019 -0.000189 -0.001911 -0.037342 0.004491 -0.000145 14 H -0.000189 0.000019 -0.000145 0.004491 -0.037342 -0.001911 15 C 0.002318 0.000100 0.005011 0.000212 0.003857 -0.035642 16 C 0.000100 0.002318 -0.035642 0.003857 0.000212 0.005011 17 C -0.000157 -0.000157 -0.000358 0.000002 0.000002 -0.000357 18 H -0.000168 0.000017 -0.000145 0.000020 -0.000217 -0.003873 19 H 0.000017 -0.000168 -0.003873 -0.000217 0.000020 -0.000145 20 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 21 H 0.000419 0.000419 0.000106 0.000002 0.000002 0.000106 22 O -0.000030 0.000197 0.000563 -0.000063 0.000001 -0.000059 23 O 0.000197 -0.000030 -0.000059 0.000001 -0.000063 0.000563 13 14 15 16 17 18 1 C 0.000989 0.005332 -0.026568 -0.027357 -0.000448 0.005473 2 C 0.005332 0.000989 -0.027357 -0.026568 -0.000448 0.000678 3 C -0.035456 0.001162 -0.047075 0.340650 -0.000433 0.002811 4 C 0.360642 -0.033265 -0.015262 -0.036239 -0.000067 0.000281 5 C -0.033265 0.360642 -0.036239 -0.015262 -0.000067 0.000328 6 C 0.001162 -0.035456 0.340650 -0.047075 -0.000433 -0.057028 7 H 0.000019 -0.000189 0.002318 0.000100 -0.000157 -0.000168 8 H -0.000189 0.000019 0.000100 0.002318 -0.000157 0.000017 9 H -0.001911 -0.000145 0.005011 -0.035642 -0.000358 -0.000145 10 H -0.037342 0.004491 0.000212 0.003857 0.000002 0.000020 11 H 0.004491 -0.037342 0.003857 0.000212 0.000002 -0.000217 12 H -0.000145 -0.001911 -0.035642 0.005011 -0.000357 -0.003873 13 H 0.608067 -0.008949 0.001407 -0.004650 -0.000004 -0.000351 14 H -0.008949 0.608067 -0.004650 0.001407 -0.000004 0.005100 15 C 0.001407 -0.004650 4.900738 0.324465 -0.054768 0.365940 16 C -0.004650 0.001407 0.324465 4.900737 -0.054768 -0.032269 17 C -0.000004 -0.000004 -0.054768 -0.054768 4.664984 0.006335 18 H -0.000351 0.005100 0.365940 -0.032269 0.006335 0.615803 19 H 0.005100 -0.000351 -0.032268 0.365941 0.006335 -0.004907 20 H 0.000000 0.000000 0.003501 0.003501 0.363674 0.000139 21 H -0.000003 -0.000003 0.000781 0.000781 0.353341 -0.000474 22 O 0.000057 0.000001 -0.036113 0.239124 0.254598 0.002221 23 O 0.000001 0.000057 0.239124 -0.036113 0.254597 -0.042977 19 20 21 22 23 1 C 0.000678 0.000436 0.001987 -0.001084 0.005853 2 C 0.005473 0.000436 0.001987 0.005853 -0.001084 3 C -0.057028 -0.000393 0.002878 -0.050860 0.000026 4 C 0.000328 0.000013 -0.000109 0.002987 0.000216 5 C 0.000281 0.000013 -0.000109 0.000216 0.002987 6 C 0.002811 -0.000393 0.002878 0.000026 -0.050861 7 H 0.000017 -0.000003 0.000419 -0.000030 0.000197 8 H -0.000168 -0.000003 0.000419 0.000197 -0.000030 9 H -0.003873 -0.000002 0.000106 0.000563 -0.000059 10 H -0.000217 0.000000 0.000002 -0.000063 0.000001 11 H 0.000020 0.000000 0.000002 0.000001 -0.000063 12 H -0.000145 -0.000002 0.000106 -0.000059 0.000563 13 H 0.005100 0.000000 -0.000003 0.000057 0.000001 14 H -0.000351 0.000000 -0.000003 0.000001 0.000057 15 C -0.032268 0.003501 0.000781 -0.036113 0.239124 16 C 0.365941 0.003501 0.000781 0.239124 -0.036113 17 C 0.006335 0.363674 0.353341 0.254598 0.254597 18 H -0.004907 0.000139 -0.000474 0.002221 -0.042977 19 H 0.615803 0.000139 -0.000474 -0.042977 0.002221 20 H 0.000139 0.608292 -0.058011 -0.033406 -0.033406 21 H -0.000474 -0.058011 0.656813 -0.049126 -0.049126 22 O -0.042977 -0.033406 -0.049126 8.276393 -0.048524 23 O 0.002221 -0.033406 -0.049126 -0.048524 8.276394 Mulliken charges: 1 1 C -0.115231 2 C -0.115232 3 C -0.143834 4 C -0.274510 5 C -0.274509 6 C -0.143834 7 H 0.133436 8 H 0.133436 9 H 0.131513 10 H 0.144016 11 H 0.144016 12 H 0.131512 13 H 0.134998 14 H 0.134998 15 C 0.127840 16 C 0.127841 17 C 0.208599 18 H 0.137262 19 H 0.137262 20 H 0.145475 21 H 0.134937 22 O -0.519994 23 O -0.519994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018205 2 C 0.018204 3 C -0.012322 4 C 0.004504 5 C 0.004504 6 C -0.012322 15 C 0.265102 16 C 0.265102 17 C 0.489011 22 O -0.519994 23 O -0.519994 Electronic spatial extent (au): = 1341.4492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 0.0000 Z= 0.1966 Tot= 1.7177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7802 YYY= 0.0000 ZZZ= -1.9852 XYY= -6.9838 XXY= -0.0001 XXZ= 3.5926 XZZ= 5.4078 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7439 YYYY= -449.8660 ZZZZ= -349.8595 XXXY= -0.0001 XXXZ= 5.3195 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.1396 ZZZY= 0.0000 XXYY= -251.3967 XXZZ= -221.3076 YYZZ= -127.8327 XXYZ= 0.0000 YYXZ= -1.2543 ZZXY= 0.0000 N-N= 6.734235603195D+02 E-N=-2.512065968096D+03 KE= 4.958027396669D+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 0.000443028 0.003019998 -0.006774172 2 6 0.000443549 -0.003019561 -0.006774444 3 6 -0.001139749 0.001542097 -0.004367073 4 6 -0.008725193 0.008365244 -0.000682986 5 6 -0.008725015 -0.008364875 -0.000683197 6 6 -0.001139539 -0.001543387 -0.004367158 7 1 0.000525175 0.000149380 0.007337692 8 1 0.000525147 -0.000149636 0.007337650 9 1 0.000212496 -0.008752675 -0.001314100 10 1 0.005076178 -0.001274952 -0.003089800 11 1 0.005076229 0.001275013 -0.003089845 12 1 0.000212709 0.008753523 -0.001314030 13 1 0.001663875 -0.000834496 0.002905679 14 1 0.001663662 0.000834403 0.002905717 15 6 0.013405748 -0.006355881 0.003681992 16 6 0.013405878 0.006355639 0.003681107 17 6 -0.020027316 -0.000000037 -0.023115973 18 1 -0.006647916 0.005531281 0.005124590 19 1 -0.006647926 -0.005531452 0.005125028 20 1 -0.001550521 0.000000058 0.008277927 21 1 0.007758859 0.000000094 -0.001546777 22 8 0.002095448 -0.012019864 0.005371371 23 8 0.002095197 0.012020087 0.005370802 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115973 RMS 0.006489281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013944880 RMS 0.002958279 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 0.01320 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 0.07843 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 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 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 --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61198618D-03 EMin= 3.63941006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204622 RMS(Int)= 0.00079933 Iteration 2 RMS(Cart)= 0.00077161 RMS(Int)= 0.00031596 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031596 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 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R7 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R9 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R10 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R11 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R12 2.93753 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 -0.00929 -0.00929 2.07460 R15 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R16 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R17 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R18 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R19 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R20 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R21 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R22 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R23 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R24 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R25 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 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 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A8 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A9 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A10 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A12 1.92728 -0.00052 0.00000 -0.01256 -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 0.00173 1.90826 A15 1.92604 -0.00037 0.00000 -0.01058 -0.01062 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 0.00517 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 0.00173 1.90826 A23 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A26 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A27 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A28 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A29 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A30 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A31 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A32 1.95561 -0.00292 0.00000 -0.03974 -0.04118 1.91442 A33 1.94885 0.00294 0.00000 0.03686 0.03676 1.98560 A34 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A35 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A36 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A37 1.91425 0.00012 0.00000 -0.00346 -0.00358 1.91067 A38 1.95560 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A39 1.94885 0.00294 0.00000 0.03686 0.03676 1.98561 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A41 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A42 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A43 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95448 A44 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A45 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A46 1.91523 0.00088 0.00000 0.00913 0.00886 1.92408 A47 1.91522 0.00088 0.00000 0.00913 0.00886 1.92408 A48 1.85505 0.00453 0.00000 0.02618 0.02585 1.88090 A49 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A50 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D3 3.14140 -0.00007 0.00000 0.00234 0.00225 -3.13953 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D6 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D7 0.98950 0.00082 0.00000 0.00798 0.00801 0.99751 D8 2.13551 -0.00098 0.00000 -0.00978 -0.00983 2.12568 D9 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D10 -2.15192 0.00089 0.00000 0.00584 0.00587 -2.14605 D11 1.00626 0.00105 0.00000 0.00764 0.00769 1.01395 D12 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D13 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99751 D14 -2.13551 0.00098 0.00000 0.00979 0.00983 -2.12567 D15 0.01233 0.00022 0.00000 0.00745 0.00752 0.01985 D16 2.15192 -0.00089 0.00000 -0.00584 -0.00587 2.14605 D17 -0.95547 -0.00018 0.00000 -0.00517 -0.00522 -0.96069 D18 1.15809 0.00044 0.00000 0.00525 0.00512 1.16321 D19 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08769 D20 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D21 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D22 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03629 D23 1.07408 -0.00014 0.00000 0.00585 0.00608 1.08016 D24 -3.09554 0.00048 0.00000 0.01627 0.01642 -3.07913 D25 -1.06438 0.00033 0.00000 0.01744 0.01754 -1.04684 D26 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D27 -3.11078 -0.00161 0.00000 -0.06357 -0.06291 3.10949 D28 -1.08456 0.00085 0.00000 -0.01339 -0.01353 -1.09809 D29 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D30 1.16239 -0.00346 0.00000 -0.08347 -0.08293 1.07946 D31 -3.09458 -0.00101 0.00000 -0.03330 -0.03354 -3.12813 D32 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D33 -0.95245 -0.00202 0.00000 -0.06751 -0.06693 -1.01938 D34 1.07376 0.00043 0.00000 -0.01733 -0.01754 1.05622 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10272 0.00001 0.00000 0.00347 0.00341 2.10613 D37 -2.13353 0.00110 0.00000 0.01923 0.01922 -2.11431 D38 -2.10271 -0.00001 0.00000 -0.00347 -0.00341 -2.10612 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D41 2.13354 -0.00110 0.00000 -0.01923 -0.01922 2.11432 D42 -2.04693 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95547 0.00018 0.00000 0.00517 0.00522 0.96069 D45 3.10878 0.00081 0.00000 0.01124 0.01112 3.11990 D46 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D47 -1.15810 -0.00044 0.00000 -0.00524 -0.00512 -1.16322 D48 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D49 3.09554 -0.00048 0.00000 -0.01627 -0.01641 3.07912 D50 3.09393 -0.00029 0.00000 -0.00642 -0.00624 3.08768 D51 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D52 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D53 -0.93851 -0.00086 0.00000 -0.00919 -0.00915 -0.94766 D54 3.11077 0.00161 0.00000 0.06357 0.06291 -3.10950 D55 1.08456 -0.00085 0.00000 0.01339 0.01353 1.09808 D56 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D57 -1.16239 0.00346 0.00000 0.08347 0.08293 -1.07946 D58 3.09458 0.00101 0.00000 0.03330 0.03354 3.12812 D59 -3.09683 -0.00044 0.00000 -0.00524 -0.00513 -3.10196 D60 0.95244 0.00202 0.00000 0.06751 0.06693 1.01938 D61 -1.07377 -0.00043 0.00000 0.01733 0.01754 -1.05623 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21232 0.00402 0.00000 0.07970 0.07935 -2.13297 D64 2.09591 0.00271 0.00000 0.04310 0.04297 2.13888 D65 2.21233 -0.00402 0.00000 -0.07969 -0.07935 2.13298 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -1.97495 -0.00132 0.00000 -0.03660 -0.03638 -2.01133 D68 -2.09590 -0.00271 0.00000 -0.04310 -0.04297 -2.13887 D69 1.97496 0.00132 0.00000 0.03660 0.03638 2.01134 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -1.81342 -0.00154 0.00000 -0.03115 -0.03126 -1.84468 D72 0.25934 -0.00073 0.00000 -0.01458 -0.01431 0.24502 D73 2.35863 -0.00077 0.00000 -0.02824 -0.02900 2.32962 D74 1.81341 0.00154 0.00000 0.03115 0.03126 1.84467 D75 -0.25935 0.00073 0.00000 0.01459 0.01432 -0.24503 D76 -2.35864 0.00077 0.00000 0.02824 0.02900 -2.32963 D77 2.42472 0.00415 0.00000 0.02295 0.02335 2.44807 D78 -1.64397 -0.00379 0.00000 -0.04783 -0.04799 -1.69196 D79 0.42580 0.00030 0.00000 -0.01730 -0.01714 0.40866 D80 -2.42471 -0.00415 0.00000 -0.02295 -0.02335 -2.44807 D81 1.64398 0.00379 0.00000 0.04783 0.04799 1.69197 D82 -0.42580 -0.00030 0.00000 0.01730 0.01714 -0.40866 Item Value Threshold Converged? Maximum Force 0.013945 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178882 0.001800 NO RMS Displacement 0.032083 0.001200 NO Predicted change in Energy=-4.146865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009321 0.173024 0.015738 2 6 0 0.009324 1.508905 0.015745 3 6 0 -0.098238 2.132080 -1.359228 4 6 0 -1.410402 1.618009 -2.021030 5 6 0 -1.410402 0.063945 -2.021040 6 6 0 -0.098242 -0.450136 -1.359241 7 1 0 0.076946 -0.449396 0.903758 8 1 0 0.076952 2.131317 0.903771 9 1 0 -0.077337 3.224620 -1.323899 10 1 0 -2.271954 2.010679 -1.470814 11 1 0 -2.271958 -0.328731 -1.470833 12 1 0 -0.077345 -1.542676 -1.323922 13 1 0 -1.488645 2.010492 -3.043313 14 1 0 -1.488642 -0.328523 -3.043329 15 6 0 1.066387 0.065907 -2.238734 16 6 0 1.066387 1.616042 -2.238730 17 6 0 2.974907 0.840973 -1.179810 18 1 0 0.980831 -0.352919 -3.247343 19 1 0 0.980824 2.034873 -3.247336 20 1 0 4.032757 0.840972 -1.453995 21 1 0 2.832945 0.840974 -0.094619 22 8 0 2.365894 1.989670 -1.755649 23 8 0 2.365891 -0.307724 -1.755646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 2.872633 2.485151 1.556928 0.000000 5 C 2.485152 2.872634 2.537115 1.554064 0.000000 6 C 1.513429 2.395829 2.582216 2.537115 1.556928 7 H 1.086536 2.151299 3.437414 3.878241 3.321170 8 H 2.151299 1.086536 2.269770 3.321169 3.878243 9 H 3.333822 2.178493 1.093310 2.200965 3.500419 10 H 3.284971 2.768730 2.179962 1.095080 2.198817 11 H 2.768734 3.284977 3.285287 2.198816 1.095080 12 H 2.178493 3.333822 3.674985 3.500419 2.200965 13 H 3.870140 3.442868 2.187272 1.097829 2.200047 14 H 3.442868 3.870140 3.289983 2.200047 1.097829 15 C 2.492290 2.877899 2.529615 2.931024 2.486339 16 C 2.877901 2.492292 1.547957 2.486339 2.931020 17 C 3.266526 3.266522 3.338168 4.532369 4.532370 18 H 3.445018 3.880458 3.302209 3.332625 2.719483 19 H 3.880458 3.445018 2.176873 2.719479 3.332615 20 H 4.335240 4.335238 4.329094 5.527503 5.527504 21 H 2.903651 2.903644 3.443548 4.724493 4.724497 22 O 3.462867 2.987037 2.499875 3.803809 4.247265 23 O 2.987029 3.462856 3.490232 4.247265 3.803809 6 7 8 9 10 6 C 0.000000 7 H 2.269770 0.000000 8 H 3.437414 2.580714 0.000000 9 H 3.674985 4.299378 2.486288 0.000000 10 H 3.285284 4.148240 3.342240 2.512286 0.000000 11 H 2.179962 3.342244 4.148248 4.179025 2.339410 12 H 1.093310 2.486288 4.299378 4.767296 4.179022 13 H 3.289987 4.907291 4.247960 2.534222 1.756795 14 H 2.187271 4.247961 4.907290 4.192022 2.925449 15 C 1.547957 3.334635 3.888476 3.481737 3.939082 16 C 2.529615 3.888478 3.334637 2.175441 3.448182 17 C 3.338173 3.795324 3.795318 3.875400 5.383535 18 H 2.176874 4.249466 4.921399 4.197396 4.395823 19 H 3.302205 4.921400 4.249467 2.496960 3.706371 20 H 4.329098 4.782520 4.782515 4.753060 6.412323 21 H 3.443558 3.202709 3.202697 3.957605 5.414990 22 O 3.490237 4.273263 3.511671 2.771441 4.646634 23 O 2.499873 3.511662 4.273250 4.316621 5.192854 11 12 13 14 15 11 H 0.000000 12 H 2.512284 0.000000 13 H 2.925446 4.192025 0.000000 14 H 1.756795 2.534223 2.339016 0.000000 15 C 3.448183 2.175441 3.310129 2.707605 0.000000 16 C 3.939081 3.481738 2.707608 3.310119 1.550135 17 C 5.383539 3.875409 4.976316 4.976313 2.316138 18 H 3.706374 2.496960 3.424274 2.478006 1.095457 19 H 4.395814 4.197392 2.478003 3.424256 2.213917 20 H 6.412326 4.753067 5.863412 5.863408 3.164789 21 H 5.414999 3.957621 5.360850 5.360852 2.884213 22 O 5.192858 4.316627 4.063986 4.678631 2.371277 23 O 4.646634 2.771443 4.678639 4.063986 1.435856 16 17 18 19 20 16 C 0.000000 17 C 2.316137 0.000000 18 H 2.213917 3.110693 0.000000 19 H 1.095457 3.110695 2.387792 0.000000 20 H 3.164789 1.092806 3.735737 3.735742 0.000000 21 H 2.884210 1.094437 3.846476 3.846475 1.813134 22 O 1.435856 1.421967 3.103429 2.036072 2.046689 23 O 2.371277 1.421968 2.036073 3.103435 2.046690 21 22 23 21 H 0.000000 22 O 2.072838 0.000000 23 O 2.072838 2.297394 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 -0.631361 -0.667948 1.479331 2 6 0 -0.631357 0.667932 1.479338 3 6 0 -0.730744 1.291108 0.103750 4 6 0 -2.038951 0.777037 -0.565840 5 6 0 -2.038952 -0.777026 -0.565851 6 6 0 -0.730749 -1.291108 0.103737 7 1 0 -0.569016 -1.290369 2.367737 8 1 0 -0.569010 1.290344 2.367750 9 1 0 -0.710053 2.383647 0.139203 10 1 0 -2.903759 1.169708 -0.020755 11 1 0 -2.903763 -1.169703 -0.020776 12 1 0 -0.710063 -2.383649 0.139178 13 1 0 -2.111116 1.169521 -1.588570 14 1 0 -2.111114 -1.169495 -1.588587 15 6 0 0.439088 -0.775066 -0.768818 16 6 0 0.439089 0.775070 -0.768813 17 6 0 2.341279 0.000000 0.301432 18 1 0 0.359528 -1.193891 -1.777918 19 1 0 0.359523 1.193901 -1.777910 20 1 0 3.400741 -0.000001 0.033540 21 1 0 2.192869 0.000001 1.385760 22 8 0 1.735700 1.148697 -0.278016 23 8 0 1.735697 -1.148697 -0.278014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391942 1.1590117 1.0566814 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 674.1478809617 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003124 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294566 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 0.000052266 -0.003884471 -0.001275978 2 6 0.000052294 0.003884609 -0.001276039 3 6 -0.000113910 0.000417081 0.000885841 4 6 -0.000730610 0.001048773 -0.000625380 5 6 -0.000730606 -0.001048688 -0.000625449 6 6 -0.000113867 -0.000417238 0.000885773 7 1 0.000087072 0.001079386 0.000857520 8 1 0.000087050 -0.001079434 0.000857539 9 1 -0.000084584 0.000380076 -0.000025477 10 1 0.000693123 -0.000213412 0.000187268 11 1 0.000693112 0.000213368 0.000187287 12 1 -0.000084551 -0.000380019 -0.000025488 13 1 0.000553732 -0.000229058 0.000030864 14 1 0.000553664 0.000229046 0.000030866 15 6 0.005339767 -0.002322993 0.001615316 16 6 0.005339658 0.002322986 0.001614989 17 6 -0.007298523 -0.000000016 -0.008429619 18 1 -0.001180592 0.000408991 -0.000774830 19 1 -0.001180552 -0.000409010 -0.000774798 20 1 0.002176780 -0.000000055 0.002023191 21 1 0.002039637 -0.000000018 0.002533106 22 8 -0.003075200 -0.005433371 0.001061827 23 8 -0.003075159 0.005433466 0.001061672 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429619 RMS 0.002241577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066827 RMS 0.000916462 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 9.3729D-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 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30105 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39050 0.51772 RFO step: Lambda=-5.08810209D-04 EMin= 3.65913732D-03 Quartic linear search produced a step of 0.16914. Iteration 1 RMS(Cart)= 0.00719018 RMS(Int)= 0.00008111 Iteration 2 RMS(Cart)= 0.00004977 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 -0.00176 0.00619 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 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 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.93676 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 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R17 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93186 R18 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R19 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R20 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R21 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R22 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R23 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R24 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R25 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 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 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A8 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A9 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A11 1.85720 -0.00085 0.00114 -0.00791 -0.00679 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 -0.00339 1.90487 A15 1.91542 -0.00019 -0.00180 -0.00204 -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 -0.00116 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 -0.00116 1.93522 A22 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A23 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A26 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A27 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A28 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A29 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A32 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A33 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98571 A34 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A35 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A36 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A40 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 A44 1.88913 0.00061 0.00281 0.00615 0.00877 1.89790 A45 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A46 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A47 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A48 1.88090 0.00036 0.00437 -0.00001 0.00428 1.88518 A49 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 A50 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D3 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D6 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D7 0.99751 -0.00044 0.00135 -0.00401 -0.00266 0.99485 D8 2.12568 0.00044 -0.00166 0.00703 0.00536 2.13104 D9 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D10 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D11 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D12 -3.12371 0.00002 0.00091 -0.00188 -0.00096 -3.12466 D13 -0.99751 0.00044 -0.00136 0.00401 0.00266 -0.99485 D14 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13104 D15 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D16 2.14605 0.00042 -0.00099 0.00301 0.00201 2.14806 D17 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D18 1.16321 0.00021 0.00087 0.00399 0.00484 1.16805 D19 -3.08769 0.00032 0.00106 0.00673 0.00776 -3.07993 D20 -3.11990 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D21 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D22 1.03629 0.00001 0.00006 0.00205 0.00211 1.03840 D23 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08105 D24 -3.07913 -0.00012 0.00278 -0.00177 0.00102 -3.07810 D25 -1.04684 0.00000 0.00297 0.00097 0.00395 -1.04290 D26 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D27 3.10949 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D28 -1.09809 0.00033 -0.00229 0.00127 -0.00103 -1.09912 D29 -1.08239 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D30 1.07946 -0.00031 -0.01403 0.00010 -0.01382 1.06563 D31 -3.12813 0.00045 -0.00567 0.00599 0.00028 -3.12785 D32 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D33 -1.01938 -0.00024 -0.01132 0.00041 -0.01081 -1.03019 D34 1.05622 0.00053 -0.00297 0.00629 0.00329 1.05951 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 -2.10612 0.00021 -0.00058 0.00320 0.00263 -2.10349 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06275 0.00036 0.00267 0.00463 0.00731 2.07007 D41 2.11432 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D42 -2.06274 -0.00036 -0.00267 -0.00463 -0.00732 -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 0.95598 D45 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D46 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D47 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D48 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D49 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07810 D50 3.08768 -0.00032 -0.00106 -0.00673 -0.00776 3.07993 D51 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D52 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D53 -0.94766 0.00020 -0.00155 0.00414 0.00260 -0.94505 D54 -3.10950 0.00043 0.01064 0.00462 0.01514 -3.09436 D55 1.09808 -0.00033 0.00229 -0.00127 0.00104 1.09912 D56 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D57 -1.07946 0.00031 0.01403 -0.00010 0.01383 -1.06564 D58 3.12812 -0.00045 0.00567 -0.00599 -0.00028 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 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D64 2.13888 -0.00013 0.00727 -0.00747 -0.00022 2.13865 D65 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12048 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.01133 -0.00046 -0.00615 -0.00662 -0.01273 -2.02406 D68 -2.13887 0.00013 -0.00727 0.00747 0.00022 -2.13865 D69 2.01134 0.00046 0.00615 0.00662 0.01272 2.02407 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84468 -0.00018 -0.00529 0.00020 -0.00510 -1.84978 D72 0.24502 -0.00013 -0.00242 -0.00191 -0.00428 0.24075 D73 2.32962 -0.00029 -0.00491 -0.00168 -0.00673 2.32289 D74 1.84467 0.00018 0.00529 -0.00020 0.00510 1.84977 D75 -0.24503 0.00013 0.00242 0.00191 0.00428 -0.24075 D76 -2.32963 0.00029 0.00491 0.00168 0.00674 -2.32290 D77 2.44807 0.00119 0.00395 0.00746 0.01152 2.45959 D78 -1.69196 -0.00109 -0.00812 -0.01015 -0.01833 -1.71029 D79 0.40866 -0.00004 -0.00290 -0.00301 -0.00589 0.40277 D80 -2.44807 -0.00119 -0.00395 -0.00746 -0.01153 -2.45959 D81 1.69197 0.00109 0.00812 0.01015 0.01832 1.71029 D82 -0.40866 0.00004 0.00290 0.00301 0.00589 -0.40277 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029421 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009548 0.171866 0.016981 2 6 0 0.009550 1.510065 0.016987 3 6 0 -0.097875 2.135274 -1.355910 4 6 0 -1.405721 1.619348 -2.024449 5 6 0 -1.405722 0.062606 -2.024458 6 6 0 -0.097878 -0.453329 -1.355922 7 1 0 0.078460 -0.439479 0.913403 8 1 0 0.078464 2.121402 0.913415 9 1 0 -0.078080 3.227695 -1.322010 10 1 0 -2.267162 2.012644 -1.477677 11 1 0 -2.267165 -0.330696 -1.477694 12 1 0 -0.078086 -1.545751 -1.322032 13 1 0 -1.473629 2.010425 -3.047373 14 1 0 -1.473627 -0.328458 -3.047388 15 6 0 1.064736 0.065237 -2.235652 16 6 0 1.064736 1.616713 -2.235647 17 6 0 2.965634 0.840972 -1.189357 18 1 0 0.965262 -0.346352 -3.246531 19 1 0 0.965258 2.028310 -3.246523 20 1 0 4.029096 0.840971 -1.451806 21 1 0 2.844740 0.840971 -0.097784 22 8 0 2.357833 1.985006 -1.756035 23 8 0 2.357830 -0.303060 -1.756037 --------------------------------------------------------------------- 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 2.875000 2.486442 1.556787 0.000000 5 C 2.486443 2.875001 2.540349 1.556743 0.000000 6 C 1.512373 2.398194 2.588603 2.540349 1.556787 7 H 1.087228 2.146866 3.436601 3.882337 3.329552 8 H 2.146866 1.087228 2.276208 3.329551 3.882338 9 H 3.337463 2.179643 1.093126 2.200643 3.503406 10 H 3.287229 2.769481 2.176160 1.093491 2.200841 11 H 2.769484 3.287233 3.286587 2.200841 1.093491 12 H 2.179643 3.337463 3.681233 3.503406 2.200643 13 H 3.869157 3.441000 2.183881 1.097236 2.201128 14 H 3.441001 3.869156 3.289949 2.201128 1.097236 15 C 2.489809 2.876687 2.531929 2.926265 2.479470 16 C 2.876688 2.489810 1.547420 2.479470 2.926263 17 C 3.262116 3.262114 3.329872 4.517964 4.517964 18 H 3.439833 3.874303 3.295934 3.313461 2.698569 19 H 3.874302 3.439833 2.171661 2.698566 3.313454 20 H 4.331489 4.331488 4.326234 5.520057 5.520057 21 H 2.915337 2.915333 3.452113 4.731208 4.731211 22 O 3.456227 2.980539 2.492626 3.790790 4.234622 23 O 2.980533 3.456220 3.483685 4.234622 3.790790 6 7 8 9 10 6 C 0.000000 7 H 2.276208 0.000000 8 H 3.436601 2.560881 0.000000 9 H 3.681233 4.297644 2.499103 0.000000 10 H 3.286585 4.151159 3.351285 2.508518 0.000000 11 H 2.176160 3.351289 4.151164 4.180727 2.343340 12 H 1.093126 2.499103 4.297644 4.773445 4.180724 13 H 3.289952 4.909049 4.255485 2.531044 1.758877 14 H 2.183880 4.255486 4.909049 4.191742 2.928216 15 C 1.547420 3.338267 3.888081 3.484524 3.932997 16 C 2.531929 3.888082 3.338269 2.176241 3.439888 17 C 3.329875 3.794328 3.794325 3.870173 5.370112 18 H 2.171662 4.254426 4.917456 4.191200 4.375189 19 H 3.295931 4.917456 4.254428 2.496163 3.684780 20 H 4.326236 4.779256 4.779254 4.752072 6.404401 21 H 3.452119 3.211597 3.211590 3.967123 5.422958 22 O 3.483689 4.266095 3.512847 2.768813 4.633447 23 O 2.492624 3.512840 4.266087 4.311412 5.179819 11 12 13 14 15 11 H 0.000000 12 H 2.508517 0.000000 13 H 2.928215 4.191745 0.000000 14 H 1.758877 2.531044 2.338883 0.000000 15 C 3.439888 2.176241 3.299385 2.693918 0.000000 16 C 3.932997 3.484524 2.693920 3.299379 1.551476 17 C 5.370115 3.870178 4.952464 4.952462 2.304325 18 H 3.684782 2.496163 3.397389 2.447071 1.095982 19 H 4.375183 4.191198 2.447070 3.397377 2.210296 20 H 6.404403 4.752076 5.847515 5.847513 3.162848 21 H 5.422964 3.967132 5.358733 5.358734 2.888020 22 O 5.179822 4.311416 4.043303 4.658304 2.363820 23 O 4.633446 2.768814 4.658309 4.043303 1.427504 16 17 18 19 20 16 C 0.000000 17 C 2.304324 0.000000 18 H 2.210296 3.105349 0.000000 19 H 1.095982 3.105351 2.374662 0.000000 20 H 3.162849 1.095367 3.744043 3.744046 0.000000 21 H 2.888019 1.098248 3.854450 3.854450 1.798909 22 O 1.427504 1.413987 3.097752 2.040268 2.048046 23 O 2.363821 1.413987 2.040269 3.097756 2.048046 21 22 23 21 H 0.000000 22 O 2.072605 0.000000 23 O 2.072605 2.288066 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 -0.629703 -0.669104 1.480692 2 6 0 -0.629701 0.669094 1.480696 3 6 0 -0.728906 1.294301 0.107180 4 6 0 -2.032727 0.778375 -0.569174 5 6 0 -2.032728 -0.778368 -0.569181 6 6 0 -0.728909 -1.294302 0.107172 7 1 0 -0.566157 -1.280449 2.377512 8 1 0 -0.566154 1.280432 2.377520 9 1 0 -0.709315 2.386722 0.141197 10 1 0 -2.897426 1.171671 -0.027569 11 1 0 -2.897429 -1.171669 -0.027582 12 1 0 -0.709320 -2.386723 0.141181 13 1 0 -2.094511 1.169450 -1.592488 14 1 0 -2.094509 -1.169433 -1.592499 15 6 0 0.438950 -0.775737 -0.765585 16 6 0 0.438950 0.775739 -0.765582 17 6 0 2.333551 0.000000 0.292069 18 1 0 0.345528 -1.187327 -1.777040 19 1 0 0.345524 1.187334 -1.777035 20 1 0 3.398565 -0.000001 0.035990 21 1 0 2.206126 0.000000 1.382899 22 8 0 1.729153 1.144033 -0.278239 23 8 0 1.729150 -1.144033 -0.278237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387991 1.1642241 1.0614587 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 675.1337247373 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000138 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670340 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 -0.000161128 -0.001030177 -0.000225992 2 6 -0.000161036 0.001030175 -0.000226011 3 6 -0.000287246 -0.000624165 0.000754553 4 6 0.000020253 -0.000312640 -0.000024904 5 6 0.000020256 0.000312635 -0.000024911 6 6 -0.000287229 0.000624251 0.000754536 7 1 0.000027276 0.000409681 -0.000182568 8 1 0.000027281 -0.000409685 -0.000182564 9 1 0.000008592 0.000486007 0.000036153 10 1 -0.000461764 -0.000083695 0.000175160 11 1 -0.000461758 0.000083697 0.000175186 12 1 0.000008598 -0.000486065 0.000036154 13 1 -0.000016194 -0.000056629 -0.000164587 14 1 -0.000016199 0.000056629 -0.000164580 15 6 0.001284742 -0.001192681 0.000418436 16 6 0.001284701 0.001192618 0.000418405 17 6 0.000270839 -0.000000030 -0.000764451 18 1 0.000100893 -0.000153548 -0.000575712 19 1 0.000100919 0.000153542 -0.000575744 20 1 0.000711231 0.000000001 -0.000119080 21 1 0.000104188 0.000000031 0.000759163 22 8 -0.001058608 -0.001004377 -0.000148252 23 8 -0.001058607 0.001004423 -0.000148392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284742 RMS 0.000528786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845692 RMS 0.000256562 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 2.5715D-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 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24335951D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07022 -0.07022 Iteration 1 RMS(Cart)= 0.00577116 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 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 0.00164 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 0.00036 -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 0.00033 0.00025 2.07372 R12 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.07348 0.00014 -0.00008 0.00033 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 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R18 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R19 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R20 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R23 2.07539 0.00074 0.00051 0.00221 0.00272 2.07810 R24 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R25 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A3 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A6 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A7 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A8 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A9 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A11 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A12 1.91657 -0.00010 0.00014 -0.00033 -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 0.00184 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 0.00184 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 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A26 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A27 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A28 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A29 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A32 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A33 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A34 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A35 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A36 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A43 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A44 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A45 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A46 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A47 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A48 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D3 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00923 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D6 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D7 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99549 D8 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D9 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D10 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D11 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D12 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D13 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D14 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D15 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D16 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D17 -0.95598 0.00001 0.00033 -0.00030 0.00004 -0.95594 D18 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D19 -3.07993 0.00001 0.00054 0.00063 0.00117 -3.07876 D20 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12020 D21 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -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 -0.00061 -0.00054 -3.07865 D25 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D26 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94507 D27 3.09436 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D28 -1.09912 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D29 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D30 1.06563 0.00003 -0.00097 -0.00143 -0.00239 1.06324 D31 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D32 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D33 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D34 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10349 0.00009 -0.00019 0.00133 0.00114 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 -2.10463 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07007 -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 0.00071 -2.06935 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95598 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D45 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D46 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D47 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D48 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D49 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D50 3.07993 -0.00001 -0.00054 -0.00063 -0.00117 3.07875 D51 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D52 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D53 -0.94505 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D54 -3.09436 0.00007 0.00106 0.00132 0.00239 -3.09198 D55 1.09912 -0.00010 0.00007 0.00014 0.00021 1.09933 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 0.00076 0.00168 0.00244 1.03262 D61 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12047 0.00005 0.00088 0.00090 0.00177 -2.11870 D64 2.13865 0.00029 -0.00002 0.00289 0.00287 2.14153 D65 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02406 0.00024 -0.00089 0.00199 0.00110 -2.02296 D68 -2.13865 -0.00029 0.00002 -0.00289 -0.00287 -2.14152 D69 2.02407 -0.00024 0.00089 -0.00199 -0.00110 2.02297 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84978 0.00005 -0.00036 -0.00747 -0.00784 -1.85761 D72 0.24075 -0.00007 -0.00030 -0.00736 -0.00767 0.23308 D73 2.32289 -0.00017 -0.00047 -0.00922 -0.00970 2.31319 D74 1.84977 -0.00005 0.00036 0.00747 0.00784 1.85761 D75 -0.24075 0.00007 0.00030 0.00736 0.00767 -0.23308 D76 -2.32290 0.00017 0.00047 0.00922 0.00971 -2.31319 D77 2.45959 -0.00016 0.00081 -0.01123 -0.01042 2.44918 D78 -1.71029 -0.00008 -0.00129 -0.01239 -0.01367 -1.72396 D79 0.40277 -0.00028 -0.00041 -0.01303 -0.01344 0.38933 D80 -2.45959 0.00016 -0.00081 0.01123 0.01042 -2.44917 D81 1.71029 0.00008 0.00129 0.01239 0.01367 1.72397 D82 -0.40277 0.00028 0.00041 0.01303 0.01344 -0.38933 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045433 0.001800 NO RMS Displacement 0.005770 0.001200 NO Predicted change in Energy=-3.114034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003280 0.171649 0.018355 2 6 0 0.003282 1.510283 0.018361 3 6 0 -0.100338 2.135404 -1.353795 4 6 0 -1.407310 1.619102 -2.025770 5 6 0 -1.407310 0.062852 -2.025779 6 6 0 -0.100340 -0.453459 -1.353807 7 1 0 0.071170 -0.436888 0.916227 8 1 0 0.071174 2.118811 0.916239 9 1 0 -0.081154 3.228477 -1.319382 10 1 0 -2.271670 2.010659 -1.481376 11 1 0 -2.271672 -0.328711 -1.481391 12 1 0 -0.081158 -1.546532 -1.319405 13 1 0 -1.472405 2.009169 -3.049403 14 1 0 -1.472404 -0.327204 -3.049416 15 6 0 1.066278 0.064483 -2.231599 16 6 0 1.066279 1.617468 -2.231593 17 6 0 2.974020 0.840972 -1.194494 18 1 0 0.967616 -0.346028 -3.243964 19 1 0 0.967614 2.027987 -3.243955 20 1 0 4.035913 0.840971 -1.468452 21 1 0 2.868782 0.840969 -0.099856 22 8 0 2.358278 1.983947 -1.752620 23 8 0 2.358276 -0.302000 -1.752624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 2.874601 2.485977 1.557657 0.000000 5 C 2.485978 2.874602 2.540711 1.556251 0.000000 6 C 1.511398 2.397887 2.588863 2.540711 1.557657 7 H 1.086785 2.145285 3.434982 3.881797 3.330322 8 H 2.145285 1.086785 2.276565 3.330322 3.881798 9 H 3.337794 2.179192 1.093783 2.201763 3.504122 10 H 3.287332 2.770378 2.178652 1.093984 2.199419 11 H 2.770380 3.287335 3.286767 2.199420 1.093984 12 H 2.179192 3.337794 3.682147 3.504122 2.201763 13 H 3.868496 3.440598 2.184855 1.097366 2.200044 14 H 3.440598 3.868496 3.289701 2.200044 1.097366 15 C 2.490731 2.877954 2.533820 2.928795 2.482137 16 C 2.877955 2.490731 1.549122 2.482137 2.928794 17 C 3.277848 3.277847 3.339552 4.526870 4.526871 18 H 3.441026 3.875384 3.297085 3.314514 2.700266 19 H 3.875383 3.441026 2.173652 2.700264 3.314510 20 H 4.349796 4.349794 4.335582 5.526732 5.526732 21 H 2.945007 2.945004 3.473269 4.753904 4.753905 22 O 3.459305 2.984416 2.495354 3.793069 4.236140 23 O 2.984412 3.459300 3.484937 4.236139 3.793069 6 7 8 9 10 6 C 0.000000 7 H 2.276565 0.000000 8 H 3.434982 2.555700 0.000000 9 H 3.682147 4.296051 2.500513 0.000000 10 H 3.286765 4.150650 3.353979 2.511510 0.000000 11 H 2.178652 3.353981 4.150653 4.180694 2.339370 12 H 1.093783 2.500513 4.296051 4.775009 4.180692 13 H 3.289703 4.908365 4.256874 2.532837 1.759981 14 H 2.184855 4.256874 4.908365 4.191832 2.926291 15 C 1.549122 3.339224 3.888365 3.487061 3.936030 16 C 2.533821 3.888366 3.339225 2.178090 3.443737 17 C 3.339554 3.809804 3.809801 3.879416 5.382168 18 H 2.173653 4.256650 4.917961 4.192972 4.376490 19 H 3.297083 4.917961 4.256650 2.499014 3.687811 20 H 4.335584 4.799876 4.799874 4.761580 6.415134 21 H 3.473273 3.239132 3.239127 3.986171 5.449865 22 O 3.484939 4.267792 3.517363 2.772612 4.637964 23 O 2.495353 3.517359 4.267786 4.313095 5.182506 11 12 13 14 15 11 H 0.000000 12 H 2.511510 0.000000 13 H 2.926289 4.191834 0.000000 14 H 1.759981 2.532837 2.336373 0.000000 15 C 3.443737 2.178090 3.300836 2.695766 0.000000 16 C 3.936030 3.487062 2.695767 3.300833 1.552986 17 C 5.382170 3.879419 4.957425 4.957424 2.306079 18 H 3.687812 2.499014 3.396838 2.447837 1.096876 19 H 4.376486 4.192971 2.447836 3.396831 2.211323 20 H 6.415136 4.761583 5.848561 5.848559 3.162920 21 H 5.449868 3.986178 5.376842 5.376842 2.897633 22 O 5.182508 4.313097 4.044307 4.658028 2.362843 23 O 4.637963 2.772612 4.658031 4.044307 1.425828 16 17 18 19 20 16 C 0.000000 17 C 2.306078 0.000000 18 H 2.211323 3.104022 0.000000 19 H 1.096876 3.104023 2.374015 0.000000 20 H 3.162920 1.096664 3.738430 3.738432 0.000000 21 H 2.897632 1.099685 3.861193 3.861193 1.798680 22 O 1.425828 1.413165 3.096261 2.039599 2.049781 23 O 2.362843 1.413165 2.039600 3.096263 2.049782 21 22 23 21 H 0.000000 22 O 2.073316 0.000000 23 O 2.073316 2.285947 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 -0.636758 -0.669320 1.480459 2 6 0 -0.636756 0.669313 1.480462 3 6 0 -0.730985 1.294431 0.107628 4 6 0 -2.033329 0.778128 -0.573273 5 6 0 -2.033329 -0.778123 -0.573278 6 6 0 -0.730987 -1.294432 0.107622 7 1 0 -0.575012 -1.277855 2.378776 8 1 0 -0.575009 1.277844 2.378782 9 1 0 -0.712037 2.387504 0.142168 10 1 0 -2.901394 1.169686 -0.034807 11 1 0 -2.901396 -1.169684 -0.034816 12 1 0 -0.712041 -2.387505 0.142157 13 1 0 -2.091419 1.168192 -1.597328 14 1 0 -2.091418 -1.168181 -1.597336 15 6 0 0.441610 -0.776492 -0.762169 16 6 0 0.441610 0.776494 -0.762166 17 6 0 2.342211 0.000000 0.287963 18 1 0 0.349877 -1.187005 -1.775185 19 1 0 0.349875 1.187010 -1.775181 20 1 0 3.405954 -0.000001 0.021276 21 1 0 2.229486 0.000000 1.381855 22 8 0 1.730302 1.142973 -0.274366 23 8 0 1.730300 -1.142973 -0.274365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401221 1.1612030 1.0588839 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 674.8119314093 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701011 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 0.000130914 -0.000139901 -0.000073813 2 6 0.000130894 0.000139896 -0.000073809 3 6 -0.000091115 0.000002561 0.000342786 4 6 0.000250168 -0.000136900 -0.000058966 5 6 0.000250166 0.000136894 -0.000058993 6 6 -0.000091120 -0.000002526 0.000342793 7 1 -0.000003270 0.000024572 -0.000076569 8 1 -0.000003269 -0.000024569 -0.000076570 9 1 -0.000005223 0.000089846 -0.000029070 10 1 -0.000019191 0.000070075 0.000044307 11 1 -0.000019180 -0.000070071 0.000044321 12 1 -0.000005217 -0.000089858 -0.000029075 13 1 -0.000038972 0.000046463 -0.000024521 14 1 -0.000038983 -0.000046455 -0.000024521 15 6 0.000250630 -0.000267970 -0.000239257 16 6 0.000250597 0.000267960 -0.000239288 17 6 0.000235828 -0.000000017 0.000267571 18 1 0.000015775 -0.000036106 -0.000066550 19 1 0.000015787 0.000036088 -0.000066574 20 1 -0.000063289 -0.000000015 -0.000272897 21 1 -0.000110095 0.000000003 0.000057589 22 8 -0.000520937 0.000200039 0.000155585 23 8 -0.000520896 -0.000200009 0.000155522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520937 RMS 0.000163626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389328 RMS 0.000088602 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= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2472D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01054 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15059 0.16000 Eigenvalues --- 0.16866 0.18519 0.21744 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29838 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37305 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00249111D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98048 0.03855 -0.01902 Iteration 1 RMS(Cart)= 0.00124780 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 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 2.52991 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 2.94327 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 2.94327 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 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R18 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R19 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R20 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R22 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R23 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R24 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R25 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 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 0.00020 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 0.00020 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 -0.00085 1.90046 A10 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 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 1.86496 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 1.86496 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A27 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A28 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A32 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A33 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98693 A34 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A35 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A36 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 A44 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A45 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A46 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A47 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A48 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A49 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14150 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D3 3.14150 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 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D9 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D10 -2.14601 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 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D15 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D16 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D17 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D18 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D19 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07833 D20 -3.12020 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 0.00001 -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 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D27 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D28 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09753 D29 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D30 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D31 -3.12807 0.00005 0.00001 0.00144 0.00145 -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 -1.03137 D34 1.05925 0.00004 0.00007 0.00155 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 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 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 -0.00093 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 -1.08184 D47 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D48 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D49 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D50 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D51 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D52 1.04118 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 -0.00169 -0.00145 -3.09342 D55 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D56 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D57 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D58 3.12806 -0.00005 -0.00001 -0.00144 -0.00145 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 -0.00155 -0.00161 -1.06087 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11870 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D64 2.14153 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D65 2.11870 0.00011 -0.00020 0.00141 0.00120 2.11991 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02296 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D68 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D69 2.02297 0.00013 0.00026 0.00107 0.00134 2.02430 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85761 0.00004 0.00006 -0.00189 -0.00184 -1.85945 D72 0.23308 -0.00004 0.00007 -0.00327 -0.00320 0.22988 D73 2.31319 0.00002 0.00006 -0.00223 -0.00217 2.31102 D74 1.85761 -0.00004 -0.00006 0.00189 0.00184 1.85945 D75 -0.23308 0.00004 -0.00007 0.00327 0.00320 -0.22989 D76 -2.31319 -0.00002 -0.00006 0.00223 0.00217 -2.31102 D77 2.44918 -0.00016 0.00042 -0.00673 -0.00631 2.44287 D78 -1.72396 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 D79 0.38933 -0.00005 0.00015 -0.00550 -0.00535 0.38398 D80 -2.44917 0.00016 -0.00042 0.00673 0.00631 -2.44286 D81 1.72397 0.00001 0.00008 0.00562 0.00570 1.72967 D82 -0.38933 0.00005 -0.00015 0.00550 0.00535 -0.38398 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005749 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.990317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004207 0.171582 0.017689 2 6 0 0.004208 1.510350 0.017695 3 6 0 -0.100765 2.135637 -1.353908 4 6 0 -1.407310 1.619040 -2.026143 5 6 0 -1.407311 0.062913 -2.026151 6 6 0 -0.100767 -0.453692 -1.353920 7 1 0 0.072983 -0.436501 0.915635 8 1 0 0.072985 2.118424 0.915647 9 1 0 -0.081836 3.228888 -1.319603 10 1 0 -2.271750 2.010582 -1.481603 11 1 0 -2.271752 -0.328633 -1.481616 12 1 0 -0.081840 -1.546943 -1.319625 13 1 0 -1.472607 2.009338 -3.049744 14 1 0 -1.472608 -0.327374 -3.049756 15 6 0 1.066072 0.064013 -2.231733 16 6 0 1.066073 1.617939 -2.231727 17 6 0 2.973173 0.840971 -1.193372 18 1 0 0.968714 -0.347082 -3.244192 19 1 0 0.968713 2.029042 -3.244182 20 1 0 4.034144 0.840971 -1.471494 21 1 0 2.871181 0.840968 -0.098160 22 8 0 2.356147 1.984277 -1.749614 23 8 0 2.356145 -0.302331 -1.749620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.397876 1.511058 0.000000 4 C 2.874851 2.486257 1.557509 0.000000 5 C 2.486257 2.874851 2.540701 1.556127 0.000000 6 C 1.511058 2.397876 2.589329 2.540701 1.557509 7 H 1.086648 2.145054 3.434663 3.882085 3.330885 8 H 2.145054 1.086648 2.276262 3.330885 3.882085 9 H 3.338094 2.179253 1.093953 2.201747 3.504211 10 H 3.287823 2.770941 2.178330 1.094113 2.199364 11 H 2.770942 3.287824 3.286658 2.199364 1.094113 12 H 2.179253 3.338094 3.682789 3.504211 2.201747 13 H 3.868782 3.440808 2.184895 1.097431 2.200131 14 H 3.440808 3.868782 3.290027 2.200131 1.097431 15 C 2.489784 2.877390 2.534504 2.928822 2.481913 16 C 2.877390 2.489785 1.549222 2.481913 2.928821 17 C 3.275593 3.275592 3.339316 4.526316 4.526317 18 H 3.440807 3.875594 3.298614 3.315837 2.701336 19 H 3.875594 3.440807 2.174461 2.701335 3.315834 20 H 4.348119 4.348118 4.334450 5.524713 5.524713 21 H 2.946360 2.946359 3.476426 4.756891 4.756892 22 O 3.455552 2.979866 2.493172 3.791237 4.234587 23 O 2.979864 3.455550 3.483774 4.234587 3.791237 6 7 8 9 10 6 C 0.000000 7 H 2.276262 0.000000 8 H 3.434663 2.554925 0.000000 9 H 3.682789 4.295967 2.500689 0.000000 10 H 3.286657 4.151234 3.355030 2.511222 0.000000 11 H 2.178330 3.355031 4.151235 4.180662 2.339215 12 H 1.093953 2.500689 4.295967 4.775831 4.180661 13 H 3.290028 4.908688 4.257357 2.532773 1.760027 14 H 2.184894 4.257357 4.908688 4.192216 2.926392 15 C 1.549221 3.338063 3.887523 3.487995 3.936100 16 C 2.534505 3.887523 3.338064 2.178261 3.443532 17 C 3.339317 3.806698 3.806697 3.879583 5.381476 18 H 2.174462 4.256112 4.917857 4.194670 4.377888 19 H 3.298613 4.917857 4.256113 2.499457 3.688852 20 H 4.334451 4.798033 4.798032 4.760936 6.413454 21 H 3.476428 3.238768 3.238765 3.989285 5.452674 22 O 3.483776 4.263397 3.512042 2.770871 4.635725 23 O 2.493172 3.512039 4.263394 4.312560 5.180619 11 12 13 14 15 11 H 0.000000 12 H 2.511222 0.000000 13 H 2.926391 4.192217 0.000000 14 H 1.760027 2.532773 2.336711 0.000000 15 C 3.443532 2.178261 3.301261 2.695782 0.000000 16 C 3.936100 3.487995 2.695783 3.301259 1.553926 17 C 5.381477 3.879585 4.957435 4.957435 2.306273 18 H 3.688853 2.499457 3.398614 2.449132 1.097065 19 H 4.377886 4.194669 2.449131 3.398609 2.212662 20 H 6.413454 4.760937 5.846389 5.846388 3.160866 21 H 5.452676 3.989289 5.380097 5.380097 2.900726 22 O 5.180620 4.312562 4.043554 4.657624 2.363080 23 O 4.635725 2.770871 4.657626 4.043554 1.425106 16 17 18 19 20 16 C 0.000000 17 C 2.306272 0.000000 18 H 2.212662 3.104060 0.000000 19 H 1.097065 3.104061 2.376124 0.000000 20 H 3.160867 1.096818 3.735075 3.735076 0.000000 21 H 2.900725 1.099951 3.863724 3.863723 1.799591 22 O 1.425106 1.413250 3.097414 2.039782 2.049432 23 O 2.363080 1.413250 2.039782 3.097415 2.049433 21 22 23 21 H 0.000000 22 O 2.073576 0.000000 23 O 2.073576 2.286608 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 -0.633728 -0.669386 1.480113 2 6 0 -0.633727 0.669382 1.480115 3 6 0 -0.730904 1.294665 0.107936 4 6 0 -2.033609 0.778065 -0.571712 5 6 0 -2.033609 -0.778062 -0.571715 6 6 0 -0.730906 -1.294665 0.107932 7 1 0 -0.570055 -1.277466 2.378438 8 1 0 -0.570054 1.277459 2.378442 9 1 0 -0.712171 2.387915 0.142344 10 1 0 -2.901129 1.169608 -0.032094 11 1 0 -2.901130 -1.169607 -0.032099 12 1 0 -0.712173 -2.387916 0.142337 13 1 0 -2.093088 1.168359 -1.595668 14 1 0 -2.093087 -1.168352 -1.595673 15 6 0 0.440903 -0.776962 -0.763237 16 6 0 0.440903 0.776964 -0.763236 17 6 0 2.342072 0.000000 0.285942 18 1 0 0.349300 -1.188061 -1.776232 19 1 0 0.349299 1.188064 -1.776229 20 1 0 3.404606 -0.000001 0.013853 21 1 0 2.233858 0.000000 1.380556 22 8 0 1.728216 1.143304 -0.273801 23 8 0 1.728215 -1.143304 -0.273800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400983 1.1621973 1.0594349 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 674.9015201855 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707274 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 0.000024647 0.000092831 0.000003048 2 6 0.000024659 -0.000092830 0.000003048 3 6 -0.000076746 0.000025833 0.000002140 4 6 0.000059474 -0.000033992 0.000038922 5 6 0.000059472 0.000033992 0.000038904 6 6 -0.000076743 -0.000025825 0.000002144 7 1 0.000011778 -0.000043515 -0.000011505 8 1 0.000011779 0.000043515 -0.000011508 9 1 0.000004338 -0.000021994 -0.000017269 10 1 0.000006980 0.000023176 -0.000015980 11 1 0.000006986 -0.000023176 -0.000015970 12 1 0.000004339 0.000021995 -0.000017271 13 1 -0.000009986 0.000025423 0.000013931 14 1 -0.000009992 -0.000025420 0.000013933 15 6 -0.000019398 0.000047482 -0.000166972 16 6 -0.000019410 -0.000047488 -0.000166992 17 6 0.000412441 -0.000000013 0.000181936 18 1 0.000001097 0.000042380 0.000021561 19 1 0.000001101 -0.000042393 0.000021549 20 1 -0.000080912 -0.000000008 -0.000077711 21 1 -0.000072922 0.000000007 -0.000132973 22 8 -0.000131504 0.000128228 0.000146543 23 8 -0.000131478 -0.000128208 0.000146493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412441 RMS 0.000082378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132032 RMS 0.000032177 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= -6.26D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4007D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23934 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28819 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39454 0.52139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32375620D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39851 -0.35928 -0.06178 0.02255 Iteration 1 RMS(Cart)= 0.00120063 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94327 -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 2.92780 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 2.94327 -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 2.92780 R17 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R18 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R19 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R22 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R23 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R24 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R25 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 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 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.85086 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 1.86496 -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 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A29 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A32 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A33 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A34 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A35 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A36 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 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 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 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 0.00063 1.87215 A43 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 A44 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A45 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A46 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A47 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D3 3.14153 0.00000 -0.00003 -0.00057 -0.00060 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 0.00038 0.00019 0.00056 0.99678 D8 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D9 -0.01604 0.00000 0.00014 0.00046 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 -0.00038 -0.00019 -0.00056 -0.99678 D14 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D15 0.01604 0.00000 -0.00014 -0.00046 -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 -0.00009 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 1.06433 0.00000 0.00065 -0.00029 0.00037 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 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D34 1.06087 0.00000 0.00056 0.00018 0.00074 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 -2.10426 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 -0.00010 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 -1.08184 0.00001 -0.00008 0.00017 0.00009 -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 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -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 -1.06433 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 -3.10408 D60 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D61 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D64 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D65 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D68 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D69 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86239 D72 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22631 D73 2.31102 -0.00003 -0.00109 -0.00217 -0.00327 2.30775 D74 1.85945 0.00002 0.00092 0.00202 0.00295 1.86239 D75 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D76 -2.31102 0.00003 0.00109 0.00217 0.00327 -2.30775 D77 2.44287 -0.00007 -0.00318 -0.00271 -0.00590 2.43697 D78 -1.72966 0.00003 -0.00239 -0.00256 -0.00495 -1.73462 D79 0.38398 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D80 -2.44286 0.00007 0.00318 0.00271 0.00590 -2.43697 D81 1.72967 -0.00003 0.00239 0.00256 0.00495 1.73462 D82 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008147 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.503161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003885 0.171568 0.017480 2 6 0 0.003886 1.510364 0.017486 3 6 0 -0.101482 2.135615 -1.353985 4 6 0 -1.407673 1.618989 -2.026454 5 6 0 -1.407674 0.062964 -2.026461 6 6 0 -0.101484 -0.453670 -1.353997 7 1 0 0.073451 -0.436643 0.915249 8 1 0 0.073453 2.118567 0.915260 9 1 0 -0.082574 3.228905 -1.319891 10 1 0 -2.272245 2.010704 -1.482166 11 1 0 -2.272247 -0.328755 -1.482177 12 1 0 -0.082577 -1.546960 -1.319913 13 1 0 -1.472778 2.009533 -3.049991 14 1 0 -1.472779 -0.327570 -3.050002 15 6 0 1.065955 0.063955 -2.231239 16 6 0 1.065955 1.617997 -2.231232 17 6 0 2.974295 0.840971 -1.193103 18 1 0 0.969691 -0.347075 -3.243846 19 1 0 0.969692 2.029036 -3.243836 20 1 0 4.034132 0.840971 -1.475454 21 1 0 2.875493 0.840966 -0.097725 22 8 0 2.354914 1.984545 -1.746746 23 8 0 2.354912 -0.302599 -1.746755 --------------------------------------------------------------------- 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 2.589285 2.540520 1.557321 7 H 1.086623 2.145147 3.434609 3.882392 3.331215 8 H 2.145147 1.086623 2.276042 3.331215 3.882392 9 H 3.338165 2.179320 1.093985 2.201579 3.504043 10 H 3.288179 2.771293 2.178128 1.094155 2.199416 11 H 2.771294 3.288180 3.286605 2.199416 1.094155 12 H 2.179320 3.338165 3.682782 3.504043 2.201579 13 H 3.868853 3.440802 2.184670 1.097448 2.200224 14 H 3.440802 3.868853 3.290017 2.200224 1.097448 15 C 2.489239 2.876952 2.534612 2.928976 2.482090 16 C 2.876952 2.489239 1.549323 2.482090 2.928976 17 C 3.276729 3.276728 3.341017 4.527851 4.527851 18 H 3.440642 3.875455 3.298899 3.316521 2.702225 19 H 3.875455 3.440642 2.174927 2.702225 3.316520 20 H 4.349695 4.349695 4.335224 5.524686 5.524686 21 H 2.950847 2.950846 3.480903 4.761389 4.761389 22 O 3.453508 2.977364 2.492181 3.790637 4.234121 23 O 2.977363 3.453507 3.483250 4.234121 3.790637 6 7 8 9 10 6 C 0.000000 7 H 2.276042 0.000000 8 H 3.434609 2.555211 0.000000 9 H 3.682782 4.296096 2.500619 0.000000 10 H 3.286604 4.152035 3.355828 2.510977 0.000000 11 H 2.178129 3.355829 4.152036 4.180664 2.339459 12 H 1.093985 2.500619 4.296096 4.775866 4.180663 13 H 3.290017 4.908944 4.257456 2.532347 1.759893 14 H 2.184670 4.257457 4.908944 4.192192 2.926565 15 C 1.549323 3.337071 3.886766 3.488063 3.936308 16 C 2.534612 3.886766 3.337072 2.178231 3.443676 17 C 3.341018 3.806881 3.806880 3.881077 5.383124 18 H 2.174927 4.255507 4.917398 4.194819 4.378674 19 H 3.298899 4.917398 4.255507 2.499703 3.689711 20 H 4.335224 4.799454 4.799453 4.761691 6.413947 21 H 3.480904 3.241888 3.241887 3.993257 5.457487 22 O 3.483251 4.260686 3.508462 2.769835 4.634791 23 O 2.492181 3.508461 4.260684 4.312201 5.179958 11 12 13 14 15 11 H 0.000000 12 H 2.510977 0.000000 13 H 2.926565 4.192193 0.000000 14 H 1.759893 2.532347 2.337104 0.000000 15 C 3.443676 2.178231 3.301635 2.696078 0.000000 16 C 3.936308 3.488063 2.696078 3.301634 1.554041 17 C 5.383124 3.881078 4.958834 4.958834 2.307215 18 H 3.689712 2.499703 3.399535 2.450228 1.097081 19 H 4.378673 4.194818 2.450228 3.399534 2.212727 20 H 6.413947 4.761692 5.845577 5.845577 3.159912 21 H 5.457488 3.993259 5.384133 5.384133 2.903456 22 O 5.179958 4.312202 4.043550 4.657852 2.363221 23 O 4.634791 2.769835 4.657853 4.043550 1.424956 16 17 18 19 20 16 C 0.000000 17 C 2.307215 0.000000 18 H 2.212727 3.104100 0.000000 19 H 1.097081 3.104100 2.376111 0.000000 20 H 3.159912 1.096803 3.732220 3.732220 0.000000 21 H 2.903456 1.099825 3.865437 3.865437 1.800163 22 O 1.424956 1.413477 3.097839 2.040122 2.049667 23 O 2.363221 1.413477 2.040122 3.097839 2.049667 21 22 23 21 H 0.000000 22 O 2.073173 0.000000 23 O 2.073173 2.287144 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 -0.632555 -0.669399 1.479910 2 6 0 -0.632555 0.669397 1.479911 3 6 0 -0.731207 1.294642 0.107937 4 6 0 -2.034089 0.778013 -0.570916 5 6 0 -2.034089 -0.778012 -0.570917 6 6 0 -0.731207 -1.294643 0.107936 7 1 0 -0.567385 -1.277607 2.378011 8 1 0 -0.567384 1.277604 2.378012 9 1 0 -0.712466 2.387933 0.142120 10 1 0 -2.901316 1.169730 -0.030869 11 1 0 -2.901316 -1.169729 -0.030871 12 1 0 -0.712467 -2.387933 0.142117 13 1 0 -2.094183 1.168553 -1.594761 14 1 0 -2.094182 -1.168550 -1.594763 15 6 0 0.440512 -0.777020 -0.763582 16 6 0 0.440512 0.777021 -0.763581 17 6 0 2.343747 0.000000 0.283882 18 1 0 0.349208 -1.188055 -1.776646 19 1 0 0.349207 1.188056 -1.776645 20 1 0 3.404954 0.000000 0.006723 21 1 0 2.239583 0.000000 1.378764 22 8 0 1.727083 1.143572 -0.272792 23 8 0 1.727083 -1.143572 -0.272791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623323 1.0593507 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 674.9093511437 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 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 0.000013786 0.000120022 0.000036091 2 6 0.000013792 -0.000120026 0.000036093 3 6 -0.000011665 0.000040265 -0.000100404 4 6 -0.000019792 0.000026130 0.000028265 5 6 -0.000019794 -0.000026126 0.000028259 6 6 -0.000011660 -0.000040267 -0.000100398 7 1 0.000004281 -0.000033191 0.000014015 8 1 0.000004282 0.000033192 0.000014015 9 1 0.000003065 -0.000042692 0.000003870 10 1 0.000014615 -0.000007304 -0.000019027 11 1 0.000014617 0.000007305 -0.000019024 12 1 0.000003065 0.000042697 0.000003869 13 1 -0.000002777 -0.000002505 0.000007374 14 1 -0.000002779 0.000002506 0.000007376 15 6 -0.000043521 0.000164702 -0.000032600 16 6 -0.000043520 -0.000164709 -0.000032615 17 6 -0.000024428 -0.000000008 -0.000003687 18 1 -0.000001669 0.000025185 0.000025549 19 1 -0.000001667 -0.000025190 0.000025545 20 1 -0.000043873 -0.000000002 -0.000007409 21 1 0.000027561 0.000000006 -0.000056135 22 8 0.000064038 0.000090792 0.000070502 23 8 0.000064047 -0.000090780 0.000070475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164709 RMS 0.000049755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110095 RMS 0.000021009 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= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1051D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35946 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53305650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34799 -0.40178 0.04208 0.01160 0.00011 Iteration 1 RMS(Cart)= 0.00072553 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 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 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 2.92780 -0.00002 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 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R23 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R24 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R25 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00019 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 0.00019 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 -0.00005 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 -0.00005 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 -0.00005 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 -0.00005 1.91607 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A34 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A35 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A36 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 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 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A44 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A45 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A46 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 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 0.00008 3.07860 D50 3.07830 0.00000 0.00003 -0.00005 -0.00002 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 -3.10408 0.00000 -0.00005 0.00006 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D64 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D65 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D68 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D69 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D72 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D73 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D74 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D75 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D76 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30603 D77 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D78 -1.73462 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D79 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D80 -2.43697 0.00001 0.00159 0.00148 0.00307 -2.43389 D81 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D82 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.107741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003564 0.171592 0.017527 2 6 0 0.003565 1.510341 0.017533 3 6 0 -0.101841 2.135528 -1.354041 4 6 0 -1.407915 1.618966 -2.026664 5 6 0 -1.407915 0.062987 -2.026671 6 6 0 -0.101842 -0.453583 -1.354053 7 1 0 0.073340 -0.436801 0.915189 8 1 0 0.073342 2.118726 0.915200 9 1 0 -0.082871 3.228776 -1.319976 10 1 0 -2.272589 2.010711 -1.482596 11 1 0 -2.272590 -0.328763 -1.482607 12 1 0 -0.082874 -1.546831 -1.319998 13 1 0 -1.472875 2.009511 -3.050211 14 1 0 -1.472876 -0.327549 -3.050222 15 6 0 1.065964 0.064072 -2.230779 16 6 0 1.065965 1.617880 -2.230772 17 6 0 2.974841 0.840971 -1.193167 18 1 0 0.970215 -0.346826 -3.243462 19 1 0 0.970216 2.028787 -3.243452 20 1 0 4.033977 0.840971 -1.477964 21 1 0 2.878459 0.840966 -0.097654 22 8 0 2.354471 1.984798 -1.745323 23 8 0 2.354469 -0.302851 -1.745333 --------------------------------------------------------------------- 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 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.288404 2.771576 2.178130 1.094137 2.199388 11 H 2.771576 3.288404 3.286550 2.199388 1.094137 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.868958 3.440945 2.184630 1.097449 2.200184 14 H 3.440945 3.868958 3.289911 2.200184 1.097449 15 C 2.489002 2.876681 2.534436 2.929067 2.482285 16 C 2.876681 2.489002 1.549318 2.482285 2.929067 17 C 3.277550 3.277550 3.341815 4.528636 4.528636 18 H 3.440526 3.875251 3.298682 3.316691 2.702597 19 H 3.875251 3.440526 2.174988 2.702597 3.316691 20 H 4.350722 4.350722 4.335461 5.524539 5.524539 21 H 2.954040 2.954039 3.483761 4.764385 4.764385 22 O 3.452842 2.976496 2.491844 3.790584 4.234155 23 O 2.976496 3.452842 3.483140 4.234155 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.286550 4.152478 3.356260 2.510974 0.000000 11 H 2.178130 3.356260 4.152478 4.180598 2.339474 12 H 1.093943 2.500526 4.296141 4.775608 4.180598 13 H 3.289911 4.909137 4.257605 2.532278 1.759819 14 H 2.184630 4.257605 4.909137 4.192053 2.926509 15 C 1.549318 3.336658 3.886397 3.487798 3.936384 16 C 2.534436 3.886398 3.336658 2.178155 3.443838 17 C 3.341816 3.807436 3.807436 3.881662 5.384011 18 H 2.174988 4.255215 4.917093 4.194487 4.378860 19 H 3.298681 4.917093 4.255216 2.499745 3.690084 20 H 4.335461 4.800679 4.800679 4.761829 6.414131 21 H 3.483761 3.244570 3.244569 3.995646 5.460738 22 O 3.483140 4.259815 3.507117 2.769303 4.634585 23 O 2.491844 3.507117 4.259814 4.312071 5.179891 11 12 13 14 15 11 H 0.000000 12 H 2.510974 0.000000 13 H 2.926509 4.192053 0.000000 14 H 1.759819 2.532278 2.337060 0.000000 15 C 3.443838 2.178155 3.301803 2.696398 0.000000 16 C 3.936384 3.487798 2.696398 3.301803 1.553808 17 C 5.384012 3.881662 4.959463 4.959463 2.307384 18 H 3.690085 2.499745 3.399759 2.450797 1.097056 19 H 4.378859 4.194487 2.450797 3.399758 2.212415 20 H 6.414131 4.761829 5.844901 5.844901 3.159019 21 H 5.460739 3.995647 5.386762 5.386762 2.904983 22 O 5.179891 4.312071 4.043751 4.658142 2.363282 23 O 4.634585 2.769303 4.658143 4.043751 1.424969 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212415 3.103723 0.000000 19 H 1.097056 3.103723 2.375613 0.000000 20 H 3.159019 1.096758 3.730212 3.730212 0.000000 21 H 2.904982 1.099744 3.866310 3.866310 1.800132 22 O 1.424969 1.413533 3.097911 2.040217 2.049527 23 O 2.363282 1.413533 2.040217 3.097911 2.049527 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 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 -0.731374 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 -0.566539 -1.277764 2.377874 8 1 0 -0.566539 1.277763 2.377875 9 1 0 -0.712560 2.387804 0.142004 10 1 0 -2.901513 1.169737 -0.030591 11 1 0 -2.901513 -1.169737 -0.030592 12 1 0 -0.712561 -2.387804 0.142003 13 1 0 -2.094661 1.168530 -1.594544 14 1 0 -2.094661 -1.168529 -1.594545 15 6 0 0.440417 -0.776904 -0.763538 16 6 0 0.440417 0.776904 -0.763537 17 6 0 2.344543 0.000000 0.282763 18 1 0 0.349286 -1.187806 -1.776645 19 1 0 0.349286 1.187807 -1.776645 20 1 0 3.404966 0.000000 0.002798 21 1 0 2.243168 0.000000 1.377825 22 8 0 1.726696 1.143825 -0.272221 23 8 0 1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 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 674.9066124911 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 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 0.000001426 0.000043767 0.000021321 2 6 0.000001431 -0.000043766 0.000021321 3 6 0.000002098 0.000024190 -0.000058762 4 6 -0.000011656 0.000031735 0.000011116 5 6 -0.000011657 -0.000031733 0.000011112 6 6 0.000002101 -0.000024192 -0.000058760 7 1 0.000001154 -0.000010990 0.000005536 8 1 0.000001154 0.000010990 0.000005535 9 1 0.000002366 -0.000015238 0.000005303 10 1 0.000009773 -0.000003291 -0.000003651 11 1 0.000009774 0.000003290 -0.000003651 12 1 0.000002365 0.000015239 0.000005302 13 1 0.000003075 -0.000002706 0.000004398 14 1 0.000003075 0.000002705 0.000004398 15 6 -0.000055699 0.000082388 -0.000014501 16 6 -0.000055698 -0.000082388 -0.000014506 17 6 -0.000004457 -0.000000003 -0.000061579 18 1 -0.000008484 0.000007023 0.000005079 19 1 -0.000008484 -0.000007025 0.000005078 20 1 0.000015840 -0.000000002 0.000024743 21 1 0.000010308 0.000000001 -0.000002751 22 8 0.000045095 -0.000011814 0.000043963 23 8 0.000045101 0.000011819 0.000043956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082388 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067066 RMS 0.000011626 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= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-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 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25841 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39448 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19904721D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13255 -0.03259 -0.19075 0.08487 0.00591 Iteration 1 RMS(Cart)= 0.00014830 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 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 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R18 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R23 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R24 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R25 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 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 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A33 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 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 1.98532 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 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A44 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A45 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 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 0.00003 -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 -0.00003 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 0.00001 -1.09629 D29 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D30 1.06475 0.00000 -0.00004 0.00004 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 -0.00003 -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 -0.00001 1.09629 D56 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D57 -1.06475 0.00000 0.00004 -0.00004 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 0.00003 0.00010 1.03118 D61 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D64 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D65 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D68 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D69 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D72 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D73 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D74 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D75 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D76 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D77 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D78 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D79 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D80 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D81 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D82 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011741D-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(1,7) 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(3,9) 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(4,13) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,23) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 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(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,16) 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(3,4,13) 109.5384 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.98 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8463 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5384 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,15) 109.7826 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(6,15,18) 109.3555 -DE/DX = 0.0 ! ! A33 A(6,15,23) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,23) 104.9214 -DE/DX = 0.0 ! ! A36 A(18,15,23) 107.2743 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,22) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8075 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8076 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5276 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0348 -DE/DX = 0.0 ! ! A49 A(16,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8248 -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(2,3,4,13) -176.3723 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1495 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 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(16,3,4,13) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.098 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.8797 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.573 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5473 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.8797 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9376 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1495 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) 176.3907 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.3722 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.5406 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) 59.7006 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) -177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) 62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 62.068 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) 179.098 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) 59.0767 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) -60.8196 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -121.4961 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) 122.4587 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 121.4961 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) -116.0452 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) -122.4586 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) 116.0453 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) 12.8639 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 132.1255 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) 106.8077 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) -12.8639 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) -132.1255 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 139.4517 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -99.5654 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) 21.4784 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -139.4517 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 99.5654 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) -21.4784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003564 0.171592 0.017527 2 6 0 0.003565 1.510341 0.017533 3 6 0 -0.101841 2.135528 -1.354041 4 6 0 -1.407915 1.618966 -2.026664 5 6 0 -1.407915 0.062987 -2.026671 6 6 0 -0.101842 -0.453583 -1.354053 7 1 0 0.073340 -0.436801 0.915189 8 1 0 0.073342 2.118726 0.915200 9 1 0 -0.082871 3.228776 -1.319976 10 1 0 -2.272589 2.010711 -1.482596 11 1 0 -2.272590 -0.328763 -1.482607 12 1 0 -0.082874 -1.546831 -1.319998 13 1 0 -1.472875 2.009511 -3.050211 14 1 0 -1.472876 -0.327549 -3.050222 15 6 0 1.065964 0.064072 -2.230779 16 6 0 1.065965 1.617880 -2.230772 17 6 0 2.974841 0.840971 -1.193167 18 1 0 0.970215 -0.346826 -3.243462 19 1 0 0.970216 2.028787 -3.243452 20 1 0 4.033977 0.840971 -1.477964 21 1 0 2.878459 0.840966 -0.097654 22 8 0 2.354471 1.984798 -1.745323 23 8 0 2.354469 -0.302851 -1.745333 --------------------------------------------------------------------- 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 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.288404 2.771576 2.178130 1.094137 2.199388 11 H 2.771576 3.288404 3.286550 2.199388 1.094137 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.868958 3.440945 2.184630 1.097449 2.200184 14 H 3.440945 3.868958 3.289911 2.200184 1.097449 15 C 2.489002 2.876681 2.534436 2.929067 2.482285 16 C 2.876681 2.489002 1.549318 2.482285 2.929067 17 C 3.277550 3.277550 3.341815 4.528636 4.528636 18 H 3.440526 3.875251 3.298682 3.316691 2.702597 19 H 3.875251 3.440526 2.174988 2.702597 3.316691 20 H 4.350722 4.350722 4.335461 5.524539 5.524539 21 H 2.954040 2.954039 3.483761 4.764385 4.764385 22 O 3.452842 2.976496 2.491844 3.790584 4.234155 23 O 2.976496 3.452842 3.483140 4.234155 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.286550 4.152478 3.356260 2.510974 0.000000 11 H 2.178130 3.356260 4.152478 4.180598 2.339474 12 H 1.093943 2.500526 4.296141 4.775608 4.180598 13 H 3.289911 4.909137 4.257605 2.532278 1.759819 14 H 2.184630 4.257605 4.909137 4.192053 2.926509 15 C 1.549318 3.336658 3.886397 3.487798 3.936384 16 C 2.534436 3.886398 3.336658 2.178155 3.443838 17 C 3.341816 3.807436 3.807436 3.881662 5.384011 18 H 2.174988 4.255215 4.917093 4.194487 4.378860 19 H 3.298681 4.917093 4.255216 2.499745 3.690084 20 H 4.335461 4.800679 4.800679 4.761829 6.414131 21 H 3.483761 3.244570 3.244569 3.995646 5.460738 22 O 3.483140 4.259815 3.507117 2.769303 4.634585 23 O 2.491844 3.507117 4.259814 4.312071 5.179891 11 12 13 14 15 11 H 0.000000 12 H 2.510974 0.000000 13 H 2.926509 4.192053 0.000000 14 H 1.759819 2.532278 2.337060 0.000000 15 C 3.443838 2.178155 3.301803 2.696398 0.000000 16 C 3.936384 3.487798 2.696398 3.301803 1.553808 17 C 5.384012 3.881662 4.959463 4.959463 2.307384 18 H 3.690085 2.499745 3.399759 2.450797 1.097056 19 H 4.378859 4.194487 2.450797 3.399758 2.212415 20 H 6.414131 4.761829 5.844901 5.844901 3.159019 21 H 5.460739 3.995647 5.386762 5.386762 2.904983 22 O 5.179891 4.312071 4.043751 4.658142 2.363282 23 O 4.634585 2.769303 4.658143 4.043751 1.424969 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212415 3.103723 0.000000 19 H 1.097056 3.103723 2.375613 0.000000 20 H 3.159019 1.096758 3.730212 3.730212 0.000000 21 H 2.904982 1.099744 3.866310 3.866310 1.800132 22 O 1.424969 1.413533 3.097911 2.040217 2.049527 23 O 2.363282 1.413533 2.040217 3.097911 2.049527 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 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 -0.731374 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 -0.566539 -1.277764 2.377874 8 1 0 -0.566539 1.277763 2.377875 9 1 0 -0.712560 2.387804 0.142004 10 1 0 -2.901513 1.169737 -0.030591 11 1 0 -2.901513 -1.169737 -0.030592 12 1 0 -0.712561 -2.387804 0.142003 13 1 0 -2.094661 1.168530 -1.594544 14 1 0 -2.094661 -1.168529 -1.594545 15 6 0 0.440417 -0.776904 -0.763538 16 6 0 0.440417 0.776904 -0.763537 17 6 0 2.344543 0.000000 0.282763 18 1 0 0.349286 -1.187806 -1.776645 19 1 0 0.349286 1.187807 -1.776645 20 1 0 3.404966 0.000000 0.002798 21 1 0 2.243168 0.000000 1.377825 22 8 0 1.726696 1.143825 -0.272221 23 8 0 1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 ********************************************************************** 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 -0.49917 -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 -- 1.56646 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 4.941697 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 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 11 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 14 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 15 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 16 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 17 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 18 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 19 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 20 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 21 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 22 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 23 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.002201 -0.004543 -0.036686 2 C -0.047095 0.367828 -0.036686 -0.004543 0.002201 0.006232 3 C 0.005446 -0.042708 0.369219 -0.025572 0.001518 0.000148 4 C -0.000116 0.003026 -0.036562 0.367222 -0.030269 0.005288 5 C 0.003026 -0.000116 0.005288 -0.030269 0.367222 -0.036562 6 C -0.042708 0.005446 0.000148 0.001518 -0.025572 0.369219 7 H 0.592201 -0.006758 -0.000137 -0.000009 0.000506 -0.005661 8 H -0.006758 0.592201 -0.005661 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.002562 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002562 0.583397 -0.009863 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009863 0.583397 -0.002562 12 H -0.005661 -0.000137 0.000001 -0.000133 -0.002562 0.606830 13 H 0.000018 -0.000170 -0.001858 -0.036783 0.004279 -0.000157 14 H -0.000170 0.000018 -0.000157 0.004279 -0.036783 -0.001858 15 C 0.002309 0.000063 0.005480 0.000220 0.003783 -0.037270 16 C 0.000063 0.002309 -0.037270 0.003783 0.000220 0.005480 17 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 18 H -0.000173 0.000019 -0.000193 0.000020 -0.000230 -0.003932 19 H 0.000019 -0.000173 -0.003932 -0.000230 0.000020 -0.000193 20 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 21 H 0.000313 0.000313 0.000090 0.000001 0.000001 0.000090 22 O -0.000027 0.000132 0.000432 -0.000061 0.000001 -0.000065 23 O 0.000132 -0.000027 -0.000065 0.000001 -0.000061 0.000432 13 14 15 16 17 18 1 C 0.000968 0.005205 -0.026687 -0.028431 0.001171 0.005960 2 C 0.005205 0.000968 -0.028431 -0.026687 0.001171 0.000872 3 C -0.036319 0.001133 -0.048107 0.343218 0.000408 0.002838 4 C 0.360620 -0.032473 -0.016249 -0.033795 -0.000047 0.000491 5 C -0.032473 0.360620 -0.033795 -0.016249 -0.000047 0.000160 6 C 0.001133 -0.036319 0.343218 -0.048107 0.000408 -0.064674 7 H 0.000018 -0.000170 0.002309 0.000063 -0.000082 -0.000173 8 H -0.000170 0.000018 0.000063 0.002309 -0.000082 0.000019 9 H -0.001858 -0.000157 0.005480 -0.037270 -0.000365 -0.000193 10 H -0.036783 0.004279 0.000220 0.003783 0.000002 0.000020 11 H 0.004279 -0.036783 0.003783 0.000220 0.000002 -0.000230 12 H -0.000157 -0.001858 -0.037270 0.005480 -0.000365 -0.003932 13 H 0.605967 -0.008683 0.001435 -0.005205 -0.000008 -0.000441 14 H -0.008683 0.605967 -0.005205 0.001435 -0.000008 0.006535 15 C 0.001435 -0.005205 4.892630 0.331143 -0.059602 0.365726 16 C -0.005205 0.001435 0.331143 4.892630 -0.059602 -0.034798 17 C -0.000008 -0.000008 -0.059602 -0.059602 4.639607 0.006309 18 H -0.000441 0.006535 0.365726 -0.034798 0.006309 0.627299 19 H 0.006535 -0.000441 -0.034798 0.365726 0.006309 -0.005568 20 H 0.000000 0.000000 0.003252 0.003252 0.364983 0.000260 21 H -0.000003 -0.000003 0.001235 0.001235 0.358832 -0.000527 22 O 0.000069 0.000001 -0.036361 0.246287 0.264797 0.002296 23 O 0.000001 0.000069 0.246287 -0.036361 0.264797 -0.041649 19 20 21 22 23 1 C 0.000872 0.000368 0.001422 -0.000935 0.005344 2 C 0.005960 0.000368 0.001422 0.005344 -0.000935 3 C -0.064674 -0.000444 0.002649 -0.049861 0.000024 4 C 0.000160 0.000014 -0.000086 0.002811 0.000215 5 C 0.000491 0.000014 -0.000086 0.000215 0.002811 6 C 0.002838 -0.000444 0.002649 0.000024 -0.049861 7 H 0.000019 -0.000003 0.000313 -0.000027 0.000132 8 H -0.000173 -0.000003 0.000313 0.000132 -0.000027 9 H -0.003932 -0.000004 0.000090 0.000432 -0.000065 10 H -0.000230 0.000000 0.000001 -0.000061 0.000001 11 H 0.000020 0.000000 0.000001 0.000001 -0.000061 12 H -0.000193 -0.000004 0.000090 -0.000065 0.000432 13 H 0.006535 0.000000 -0.000003 0.000069 0.000001 14 H -0.000441 0.000000 -0.000003 0.000001 0.000069 15 C -0.034798 0.003252 0.001235 -0.036361 0.246287 16 C 0.365726 0.003252 0.001235 0.246287 -0.036361 17 C 0.006309 0.364983 0.358832 0.264797 0.264797 18 H -0.005568 0.000260 -0.000527 0.002296 -0.041649 19 H 0.627299 0.000260 -0.000527 -0.041649 0.002296 20 H 0.000260 0.627349 -0.069857 -0.034084 -0.034084 21 H -0.000527 -0.069857 0.673620 -0.049626 -0.049626 22 O -0.041649 -0.034084 -0.049626 8.247638 -0.048662 23 O 0.002296 -0.034084 -0.049626 -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 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.146875 11 H 0.146875 12 H 0.131865 13 H 0.135870 14 H 0.135870 15 C 0.129724 16 C 0.129724 17 C 0.211411 18 H 0.133402 19 H 0.133402 20 H 0.138807 21 H 0.126467 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 0.263126 16 C 0.263126 17 C 0.476684 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 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= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 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= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066124911D+02 E-N=-2.515053754149D+03 KE= 4.960199763494D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C9H12O2|MMN115|15- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||exercise2_EXOproduct_opt_min_b3lyp_trial1||0,1|C,0.00356430 1,0.1715919153,0.0175268464|C,0.0035650271,1.5103407201,0.0175330219|C ,-0.1018407594,2.1355283982,-1.354041026|C,-1.4079146679,1.6189662519, -2.0266640023|C,-1.4079154693,0.0629867547,-2.0266712388|C,-0.10184215 28,-0.4535829929,-1.3540529732|H,0.0733402326,-0.4368013359,0.91518855 78|H,0.0733416175,2.1187256106,0.9152003496|H,-0.0828714502,3.22877634 1,-1.3199764794|H,-2.2725886964,2.0107114045,-1.4825957525|H,-2.272589 9601,-0.3287625695,-1.4826067274|H,-0.0828740116,-1.5468312719,-1.3199 984974|H,-1.4728749109,2.0095112385,-3.0502112769|H,-1.4728760149,-0.3 275486331,-3.0502221571|C,1.0659639637,0.0640723136,-2.2307790124|C,1. 0659647178,1.617879927,-2.2307719572|C,2.9748408028,0.840970536,-1.193 1670193|H,0.9702152324,-0.3468258637,-3.2434624426|H,0.9702161639,2.02 87874084,-3.2434516263|H,4.0339767471,0.8409712384,-1.4779638143|H,2.8 784593437,0.8409657614,-0.0976544336|O,2.3544707197,1.9847979403,-1.74 53231593|O,2.3544694743,-0.3028513773,-1.7453331796||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.5857096|RMSD=4.115e-009|RMSF=2.692e-005|Dipo le=-0.6590061,0.0000002,0.037687|Quadrupole=-0.6949395,-1.3340647,2.02 90041,-0.0000068,1.4613284,-0.0000154|PG=C01 [X(C9H12O2)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 11 minutes 13.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:56:00 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.chk" ----------------------------------------- exercise2_EXOproduct_opt_min_b3lyp_trial1 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.003564301,0.1715919153,0.0175268464 C,0,0.0035650271,1.5103407201,0.0175330219 C,0,-0.1018407594,2.1355283982,-1.354041026 C,0,-1.4079146679,1.6189662519,-2.0266640023 C,0,-1.4079154693,0.0629867547,-2.0266712388 C,0,-0.1018421528,-0.4535829929,-1.3540529732 H,0,0.0733402326,-0.4368013359,0.9151885578 H,0,0.0733416175,2.1187256106,0.9152003496 H,0,-0.0828714502,3.228776341,-1.3199764794 H,0,-2.2725886964,2.0107114045,-1.4825957525 H,0,-2.2725899601,-0.3287625695,-1.4826067274 H,0,-0.0828740116,-1.5468312719,-1.3199984974 H,0,-1.4728749109,2.0095112385,-3.0502112769 H,0,-1.4728760149,-0.3275486331,-3.0502221571 C,0,1.0659639637,0.0640723136,-2.2307790124 C,0,1.0659647178,1.617879927,-2.2307719572 C,0,2.9748408028,0.840970536,-1.1931670193 H,0,0.9702152324,-0.3468258637,-3.2434624426 H,0,0.9702161639,2.0287874084,-3.2434516263 H,0,4.0339767471,0.8409712384,-1.4779638143 H,0,2.8784593437,0.8409657614,-0.0976544336 O,0,2.3544707197,1.9847979403,-1.7453231593 O,0,2.3544694743,-0.3028513773,-1.7453331796 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(1,7) 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(3,9) 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(4,13) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.425 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 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(2,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0766 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 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(3,4,13) 109.5384 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.98 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8463 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.98 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.8463 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2239 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.5384 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 108.8346 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 106.0766 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 109.3555 calculate D2E/DX2 analytically ! ! A33 A(6,15,23) 113.7507 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 104.9214 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 107.2743 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0784 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.8075 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.8076 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.5276 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.0348 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 57.1264 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.2998 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.8761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.749 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.1264 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.2998 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.8248 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(2,3,4,13) -176.3723 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.1495 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 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(16,3,4,13) -59.7006 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 54.2164 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.2901 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) -62.8136 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -62.0681 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) -179.098 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 177.8495 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) 60.8196 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.5731 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.8797 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.573 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 118.5473 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.8797 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -118.5473 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -61.971 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.9376 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.1495 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,15) 176.3907 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 176.3722 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.5406 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,15) 59.7006 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -54.2164 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) -177.2902 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,23) 62.8136 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 62.068 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -61.0058 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,23) 179.098 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) -177.8495 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,18) 59.0767 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,23) -60.8196 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -121.4961 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,22) 122.4587 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 121.4961 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) -116.0452 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,3) -122.4586 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) 116.0453 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.0 calculate D2E/DX2 analytically ! ! D71 D(6,15,23,17) -106.8078 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) 12.8639 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 132.1255 calculate D2E/DX2 analytically ! ! D74 D(3,16,22,17) 106.8077 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) -12.8639 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) -132.1255 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 139.4517 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -99.5654 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) 21.4784 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -139.4517 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 99.5654 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) -21.4784 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 0.003564 0.171592 0.017527 2 6 0 0.003565 1.510341 0.017533 3 6 0 -0.101841 2.135528 -1.354041 4 6 0 -1.407915 1.618966 -2.026664 5 6 0 -1.407915 0.062987 -2.026671 6 6 0 -0.101842 -0.453583 -1.354053 7 1 0 0.073340 -0.436801 0.915189 8 1 0 0.073342 2.118726 0.915200 9 1 0 -0.082871 3.228776 -1.319976 10 1 0 -2.272589 2.010711 -1.482596 11 1 0 -2.272590 -0.328763 -1.482607 12 1 0 -0.082874 -1.546831 -1.319998 13 1 0 -1.472875 2.009511 -3.050211 14 1 0 -1.472876 -0.327549 -3.050222 15 6 0 1.065964 0.064072 -2.230779 16 6 0 1.065965 1.617880 -2.230772 17 6 0 2.974841 0.840971 -1.193167 18 1 0 0.970215 -0.346826 -3.243462 19 1 0 0.970216 2.028787 -3.243452 20 1 0 4.033977 0.840971 -1.477964 21 1 0 2.878459 0.840966 -0.097654 22 8 0 2.354471 1.984798 -1.745323 23 8 0 2.354469 -0.302851 -1.745333 --------------------------------------------------------------------- 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 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.288404 2.771576 2.178130 1.094137 2.199388 11 H 2.771576 3.288404 3.286550 2.199388 1.094137 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 3.868958 3.440945 2.184630 1.097449 2.200184 14 H 3.440945 3.868958 3.289911 2.200184 1.097449 15 C 2.489002 2.876681 2.534436 2.929067 2.482285 16 C 2.876681 2.489002 1.549318 2.482285 2.929067 17 C 3.277550 3.277550 3.341815 4.528636 4.528636 18 H 3.440526 3.875251 3.298682 3.316691 2.702597 19 H 3.875251 3.440526 2.174988 2.702597 3.316691 20 H 4.350722 4.350722 4.335461 5.524539 5.524539 21 H 2.954040 2.954039 3.483761 4.764385 4.764385 22 O 3.452842 2.976496 2.491844 3.790584 4.234155 23 O 2.976496 3.452842 3.483140 4.234155 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.286550 4.152478 3.356260 2.510974 0.000000 11 H 2.178130 3.356260 4.152478 4.180598 2.339474 12 H 1.093943 2.500526 4.296141 4.775608 4.180598 13 H 3.289911 4.909137 4.257605 2.532278 1.759819 14 H 2.184630 4.257605 4.909137 4.192053 2.926509 15 C 1.549318 3.336658 3.886397 3.487798 3.936384 16 C 2.534436 3.886398 3.336658 2.178155 3.443838 17 C 3.341816 3.807436 3.807436 3.881662 5.384011 18 H 2.174988 4.255215 4.917093 4.194487 4.378860 19 H 3.298681 4.917093 4.255216 2.499745 3.690084 20 H 4.335461 4.800679 4.800679 4.761829 6.414131 21 H 3.483761 3.244570 3.244569 3.995646 5.460738 22 O 3.483140 4.259815 3.507117 2.769303 4.634585 23 O 2.491844 3.507117 4.259814 4.312071 5.179891 11 12 13 14 15 11 H 0.000000 12 H 2.510974 0.000000 13 H 2.926509 4.192053 0.000000 14 H 1.759819 2.532278 2.337060 0.000000 15 C 3.443838 2.178155 3.301803 2.696398 0.000000 16 C 3.936384 3.487798 2.696398 3.301803 1.553808 17 C 5.384012 3.881662 4.959463 4.959463 2.307384 18 H 3.690085 2.499745 3.399759 2.450797 1.097056 19 H 4.378859 4.194487 2.450797 3.399758 2.212415 20 H 6.414131 4.761829 5.844901 5.844901 3.159019 21 H 5.460739 3.995647 5.386762 5.386762 2.904983 22 O 5.179891 4.312071 4.043751 4.658142 2.363282 23 O 4.634585 2.769303 4.658143 4.043751 1.424969 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212415 3.103723 0.000000 19 H 1.097056 3.103723 2.375613 0.000000 20 H 3.159019 1.096758 3.730212 3.730212 0.000000 21 H 2.904982 1.099744 3.866310 3.866310 1.800132 22 O 1.424969 1.413533 3.097911 2.040217 2.049527 23 O 2.363282 1.413533 2.040217 3.097911 2.049527 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 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 -0.731374 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 -0.566539 -1.277764 2.377874 8 1 0 -0.566539 1.277763 2.377875 9 1 0 -0.712560 2.387804 0.142004 10 1 0 -2.901513 1.169737 -0.030591 11 1 0 -2.901513 -1.169737 -0.030592 12 1 0 -0.712561 -2.387804 0.142003 13 1 0 -2.094661 1.168530 -1.594544 14 1 0 -2.094661 -1.168529 -1.594545 15 6 0 0.440417 -0.776904 -0.763538 16 6 0 0.440417 0.776904 -0.763537 17 6 0 2.344543 0.000000 0.282763 18 1 0 0.349286 -1.187806 -1.776645 19 1 0 0.349286 1.187807 -1.776645 20 1 0 3.404966 0.000000 0.002798 21 1 0 2.243168 0.000000 1.377825 22 8 0 1.726696 1.143825 -0.272221 23 8 0 1.726696 -1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 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 674.9066124911 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\exercise2_EXOproduct_opt_min_b3lyp_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 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. 53 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= 3.24D-13 7.65D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 403 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 -0.49917 -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 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 11 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 14 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 15 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 16 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 17 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 18 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 19 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 20 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 21 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 22 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 23 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.002201 -0.004543 -0.036686 2 C -0.047095 0.367828 -0.036686 -0.004543 0.002201 0.006232 3 C 0.005446 -0.042708 0.369219 -0.025572 0.001518 0.000148 4 C -0.000116 0.003026 -0.036562 0.367222 -0.030269 0.005288 5 C 0.003026 -0.000116 0.005288 -0.030269 0.367222 -0.036562 6 C -0.042708 0.005446 0.000148 0.001518 -0.025572 0.369219 7 H 0.592201 -0.006758 -0.000137 -0.000009 0.000506 -0.005661 8 H -0.006758 0.592201 -0.005661 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.002562 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002562 0.583397 -0.009863 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009863 0.583397 -0.002562 12 H -0.005661 -0.000137 0.000001 -0.000133 -0.002562 0.606830 13 H 0.000018 -0.000170 -0.001858 -0.036783 0.004279 -0.000157 14 H -0.000170 0.000018 -0.000157 0.004279 -0.036783 -0.001858 15 C 0.002309 0.000063 0.005480 0.000220 0.003783 -0.037270 16 C 0.000063 0.002309 -0.037270 0.003783 0.000220 0.005480 17 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 18 H -0.000173 0.000019 -0.000193 0.000020 -0.000230 -0.003932 19 H 0.000019 -0.000173 -0.003932 -0.000230 0.000020 -0.000193 20 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 21 H 0.000313 0.000313 0.000090 0.000001 0.000001 0.000090 22 O -0.000027 0.000132 0.000432 -0.000061 0.000001 -0.000065 23 O 0.000132 -0.000027 -0.000065 0.000001 -0.000061 0.000432 13 14 15 16 17 18 1 C 0.000968 0.005205 -0.026687 -0.028431 0.001171 0.005960 2 C 0.005205 0.000968 -0.028431 -0.026687 0.001171 0.000872 3 C -0.036319 0.001133 -0.048107 0.343218 0.000408 0.002838 4 C 0.360620 -0.032473 -0.016249 -0.033795 -0.000047 0.000491 5 C -0.032473 0.360620 -0.033795 -0.016249 -0.000047 0.000160 6 C 0.001133 -0.036319 0.343218 -0.048107 0.000408 -0.064674 7 H 0.000018 -0.000170 0.002309 0.000063 -0.000082 -0.000173 8 H -0.000170 0.000018 0.000063 0.002309 -0.000082 0.000019 9 H -0.001858 -0.000157 0.005480 -0.037270 -0.000365 -0.000193 10 H -0.036783 0.004279 0.000220 0.003783 0.000002 0.000020 11 H 0.004279 -0.036783 0.003783 0.000220 0.000002 -0.000230 12 H -0.000157 -0.001858 -0.037270 0.005480 -0.000365 -0.003932 13 H 0.605967 -0.008683 0.001435 -0.005205 -0.000008 -0.000441 14 H -0.008683 0.605967 -0.005205 0.001435 -0.000008 0.006535 15 C 0.001435 -0.005205 4.892630 0.331143 -0.059602 0.365726 16 C -0.005205 0.001435 0.331143 4.892630 -0.059602 -0.034798 17 C -0.000008 -0.000008 -0.059602 -0.059602 4.639606 0.006309 18 H -0.000441 0.006535 0.365726 -0.034798 0.006309 0.627299 19 H 0.006535 -0.000441 -0.034798 0.365726 0.006309 -0.005568 20 H 0.000000 0.000000 0.003252 0.003252 0.364983 0.000260 21 H -0.000003 -0.000003 0.001235 0.001235 0.358832 -0.000527 22 O 0.000069 0.000001 -0.036361 0.246287 0.264797 0.002296 23 O 0.000001 0.000069 0.246287 -0.036361 0.264797 -0.041649 19 20 21 22 23 1 C 0.000872 0.000368 0.001422 -0.000935 0.005344 2 C 0.005960 0.000368 0.001422 0.005344 -0.000935 3 C -0.064674 -0.000444 0.002649 -0.049861 0.000024 4 C 0.000160 0.000014 -0.000086 0.002811 0.000215 5 C 0.000491 0.000014 -0.000086 0.000215 0.002811 6 C 0.002838 -0.000444 0.002649 0.000024 -0.049861 7 H 0.000019 -0.000003 0.000313 -0.000027 0.000132 8 H -0.000173 -0.000003 0.000313 0.000132 -0.000027 9 H -0.003932 -0.000004 0.000090 0.000432 -0.000065 10 H -0.000230 0.000000 0.000001 -0.000061 0.000001 11 H 0.000020 0.000000 0.000001 0.000001 -0.000061 12 H -0.000193 -0.000004 0.000090 -0.000065 0.000432 13 H 0.006535 0.000000 -0.000003 0.000069 0.000001 14 H -0.000441 0.000000 -0.000003 0.000001 0.000069 15 C -0.034798 0.003252 0.001235 -0.036361 0.246287 16 C 0.365726 0.003252 0.001235 0.246287 -0.036361 17 C 0.006309 0.364983 0.358832 0.264797 0.264797 18 H -0.005568 0.000260 -0.000527 0.002296 -0.041649 19 H 0.627299 0.000260 -0.000527 -0.041649 0.002296 20 H 0.000260 0.627350 -0.069857 -0.034084 -0.034084 21 H -0.000527 -0.069857 0.673620 -0.049626 -0.049626 22 O -0.041649 -0.034084 -0.049626 8.247638 -0.048662 23 O 0.002296 -0.034084 -0.049626 -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 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.146875 11 H 0.146875 12 H 0.131865 13 H 0.135870 14 H 0.135870 15 C 0.129723 16 C 0.129723 17 C 0.211412 18 H 0.133402 19 H 0.133402 20 H 0.138806 21 H 0.126467 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 0.263126 16 C 0.263126 17 C 0.476685 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 0.011831 8 H 0.011831 9 H -0.043183 10 H -0.040329 11 H -0.040329 12 H -0.043183 13 H -0.042335 14 H -0.042335 15 C 0.434933 16 C 0.434933 17 C 0.839480 18 H -0.070861 19 H -0.070861 20 H -0.079989 21 H -0.093061 22 O -0.688287 23 O -0.688287 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 0.364073 16 C 0.364073 17 C 0.666429 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 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= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066124911D+02 E-N=-2.515053751760D+03 KE= 4.960199754923D+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 --- -5.8774 -0.0006 0.0011 0.0012 8.7540 9.6998 Low frequencies --- 82.0108 179.8823 221.6573 Diagonal vibrational polarizability: 11.8381938 3.6653981 7.4603857 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 -- 82.0106 179.8777 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 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 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 8 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 9 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 10 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 11 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 12 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 13 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 14 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 15 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 16 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 18 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 19 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 20 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 21 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 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 -- 223.0801 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 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 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 8 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 9 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 10 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 11 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 12 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 13 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 14 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 21 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 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 -- 408.3576 482.8104 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 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 9 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 10 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 12 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 13 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 14 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 18 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 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 38.7859 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 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 8 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 9 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 10 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 11 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 12 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 13 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 14 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 15 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 16 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 17 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 18 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 19 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 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 -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 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 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 8 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 9 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 10 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 11 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 12 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 13 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 14 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 15 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 19 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 21 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 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 -- 834.7067 859.3938 865.8209 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 0.04 0.02 0.12 0.12 -0.30 -0.32 0.19 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 0.08 0.12 0.11 0.06 0.15 0.00 0.45 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 0.04 0.24 0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 12 1 0.08 -0.12 0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 13 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 15 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 16 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 17 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 18 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 19 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 20 1 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 21 1 0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 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 -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 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 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 8 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 9 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 10 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 11 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 12 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 13 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 14 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 15 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 18 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 19 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 21 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 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 -- 997.5417 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1212 9.9727 3.6445 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 -0.08 0.05 0.11 0.07 0.04 0.00 -0.10 0.17 0.26 8 1 0.08 0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 9 1 -0.17 0.05 0.12 -0.17 0.00 0.14 0.32 0.07 0.27 10 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 11 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 12 1 0.17 0.05 -0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 13 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 14 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 15 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 16 6 0.11 -0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 17 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 18 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 19 1 0.39 -0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 20 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 21 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 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 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1448 8.9833 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 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 8 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 9 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 10 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 11 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 12 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 13 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 17 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 21 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 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 -- 1108.6999 1114.8400 1140.4468 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7608 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 -0.02 0.07 0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 8 1 0.02 0.07 -0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 9 1 0.25 -0.02 -0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 10 1 0.04 0.04 0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 11 1 -0.04 0.04 -0.01 0.17 0.13 0.18 0.07 -0.14 0.03 12 1 -0.25 -0.02 0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 13 1 0.00 -0.05 -0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 14 1 0.00 -0.05 0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 15 6 0.37 0.03 0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 16 6 -0.37 0.03 -0.19 -0.02 0.03 0.05 0.10 0.05 0.03 17 6 0.00 0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 18 1 0.23 0.23 0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 19 1 -0.23 0.23 -0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 0.00 -0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 21 1 0.00 -0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 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 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4076 112.9448 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 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 8 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 9 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 10 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 11 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 12 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 13 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 14 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 18 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 21 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 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 -- 1212.2290 1223.0206 1262.4160 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 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 8 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 9 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 10 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 0.01 11 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 12 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 13 1 0.30 0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 14 1 0.30 -0.40 0.15 0.00 0.01 0.00 0.06 -0.30 0.08 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 19 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 20 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 21 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 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 1284.1743 1326.5208 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 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 8 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 9 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 10 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 11 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 12 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 13 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 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 -- 1344.2451 1357.9296 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 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 8 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 9 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 10 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 11 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 12 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 13 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 15 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 21 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 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 -- 1369.1239 1377.1693 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 -0.02 -0.31 -0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 8 1 0.02 -0.31 0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 9 1 -0.01 -0.02 0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 10 1 -0.07 -0.11 -0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 11 1 0.07 -0.11 0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 12 1 0.01 -0.02 -0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 13 1 -0.04 -0.05 -0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 14 1 0.04 -0.05 0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 15 6 -0.05 0.00 0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 16 6 0.05 0.00 -0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.53 -0.02 -0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 19 1 -0.53 -0.02 0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 20 1 0.00 0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 21 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 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 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 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 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 8 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 9 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 10 1 -0.01 -0.07 0.04 0.02 0.00 0.03 0.13 -0.24 0.41 11 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 12 1 0.00 -0.04 0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 13 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 14 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 15 6 0.04 0.04 -0.01 0.05 -0.02 0.01 -0.01 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 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 19 1 0.35 -0.18 -0.10 0.21 0.08 0.01 -0.04 0.01 0.01 20 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 21 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 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 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 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 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 9 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 11 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 12 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 13 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 14 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 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 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 21 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 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 -- 3017.0876 3042.4302 3046.0034 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1449 32.8099 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 0.00 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 -0.08 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 -0.13 -0.06 0.10 0.14 0.06 -0.10 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 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 -0.02 -0.17 -0.46 0.02 0.15 0.42 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 16 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 17 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.04 0.04 0.18 0.44 0.03 0.19 0.47 19 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 -0.03 0.19 -0.47 20 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.00 0.92 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 -- 3055.9054 3061.7886 3075.8386 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0196 102.5450 88.4811 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 10 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 11 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 16 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 17 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 19 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 20 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 21 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 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 -- 3093.4875 3098.4028 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 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 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 8 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 10 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 11 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 12 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 13 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 18 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 3207.7025 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 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 8 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 9 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 884.379681552.735961703.80588 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 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (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 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 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 0.150358D-76 -76.822875 -176.891206 Total V=0 0.147900D+16 15.169968 34.930142 Vib (Bot) 0.372496D-90 -90.428879 -208.220188 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111664D+01 0.047915 0.110327 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 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) 0.366407D+02 1.563964 3.601160 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236405 0.544343 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 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 0.102373 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 0.000001423 0.000043685 0.000021307 2 6 0.000001429 -0.000043687 0.000021309 3 6 0.000002102 0.000024203 -0.000058791 4 6 -0.000011638 0.000031763 0.000011121 5 6 -0.000011639 -0.000031761 0.000011118 6 6 0.000002106 -0.000024204 -0.000058786 7 1 0.000001158 -0.000010984 0.000005543 8 1 0.000001158 0.000010985 0.000005543 9 1 0.000002363 -0.000015251 0.000005307 10 1 0.000009761 -0.000003291 -0.000003647 11 1 0.000009762 0.000003291 -0.000003647 12 1 0.000002363 0.000015253 0.000005306 13 1 0.000003071 -0.000002709 0.000004398 14 1 0.000003070 0.000002708 0.000004398 15 6 -0.000055701 0.000082369 -0.000014474 16 6 -0.000055700 -0.000082370 -0.000014480 17 6 -0.000004498 -0.000000004 -0.000061595 18 1 -0.000008488 0.000007023 0.000005068 19 1 -0.000008488 -0.000007025 0.000005068 20 1 0.000015842 -0.000000002 0.000024743 21 1 0.000010317 0.000000001 -0.000002762 22 8 0.000045112 -0.000011847 0.000043980 23 8 0.000045117 0.000011852 0.000043973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082370 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067053 RMS 0.000011626 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= 65.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015474 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 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R23 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R24 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R25 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 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 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 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 1.98532 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 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A44 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A45 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 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 -0.00014 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D64 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D65 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D68 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D73 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D74 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D75 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D78 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D79 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D80 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D81 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D82 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.164132D-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(1,7) 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(3,9) 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(4,13) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,23) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 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(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,16) 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(3,4,13) 109.5384 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.98 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8463 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5384 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,15) 109.7826 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(6,15,18) 109.3555 -DE/DX = 0.0 ! ! A33 A(6,15,23) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,23) 104.9214 -DE/DX = 0.0 ! ! A36 A(18,15,23) 107.2743 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,22) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8075 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8076 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5276 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0348 -DE/DX = 0.0 ! ! A49 A(16,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8248 -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(2,3,4,13) -176.3723 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1495 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 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(16,3,4,13) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) -62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) -179.098 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) 60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.8797 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.573 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5473 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.8797 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9376 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1495 -DE/DX = 0.0 ! ! D49 D(11,5,6,15) 176.3907 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.3722 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.5406 -DE/DX = 0.0 ! ! D52 D(14,5,6,15) 59.7006 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) -177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) 62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 62.068 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) 179.098 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) 59.0767 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) -60.8196 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -121.4961 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) 122.4587 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 121.4961 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) -116.0452 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) -122.4586 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) 116.0453 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) 12.8639 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 132.1255 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) 106.8077 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) -12.8639 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) -132.1255 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 139.4517 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -99.5654 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) 21.4784 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -139.4517 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 99.5654 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) -21.4784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|MMN115|15- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||exercise2_EXOproduct_opt_min_b3lyp_trial1||0,1|C,0.0035643 01,0.1715919153,0.0175268464|C,0.0035650271,1.5103407201,0.0175330219| C,-0.1018407594,2.1355283982,-1.354041026|C,-1.4079146679,1.6189662519 ,-2.0266640023|C,-1.4079154693,0.0629867547,-2.0266712388|C,-0.1018421 528,-0.4535829929,-1.3540529732|H,0.0733402326,-0.4368013359,0.9151885 578|H,0.0733416175,2.1187256106,0.9152003496|H,-0.0828714502,3.2287763 41,-1.3199764794|H,-2.2725886964,2.0107114045,-1.4825957525|H,-2.27258 99601,-0.3287625695,-1.4826067274|H,-0.0828740116,-1.5468312719,-1.319 9984974|H,-1.4728749109,2.0095112385,-3.0502112769|H,-1.4728760149,-0. 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.00001185,-0.00004397|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 10 minutes 4.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:06:05 2017.